Entering Gaussian System, Link 0=g16 Input=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche2.com Output=/rds/general/user/smf115/home/Demonstrating/y3_ts_lab/hexadiene_gauche2.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/tmp/pbs.2315028.pbs/Gau-804368.inp" -scrdir="/tmp/pbs.2315028.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 804369. 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_gauche2 %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 19:19:50 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) --------------------- hexadiene gauche2 pm6 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.18689 -0.98586 -0.1913 H 2.33268 -0.91654 -1.25369 H 2.6652 -1.81066 0.30153 C 1.45985 -0.1101 0.46856 H 1.33321 -0.2154 1.53272 C 0.76075 1.07455 -0.15016 H 1.18856 1.99159 0.24669 H 0.91893 1.07934 -1.2235 C -0.76073 1.07455 0.15014 H -0.91891 1.07936 1.22348 H -1.18854 1.99158 -0.24673 C -1.45982 -0.11012 -0.46856 H -1.33313 -0.21547 -1.5327 C -2.18693 -0.98582 0.19131 H -2.33278 -0.91644 1.25369 H -2.66524 -1.81063 -0.3015 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 19:19:50 2020, MaxMem= 8126464000 cpu: 6.2 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) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5083 estimate D2E/DX2 ! ! R6 R(6,7) 1.087 estimate D2E/DX2 ! ! R7 R(6,8) 1.0849 estimate D2E/DX2 ! ! R8 R(6,9) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.087 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3157 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2999 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8628 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8371 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7052 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9741 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3206 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.2959 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9813 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.0425 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4634 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3871 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.5486 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.5486 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3871 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0426 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4634 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9813 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.2958 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3206 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.9742 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7052 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8627 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8371 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.729 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3265 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1105 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.834 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -115.8985 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 1.8522 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 123.9478 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 64.0482 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -178.2011 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -56.1055 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.1952 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 175.171 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -64.1471 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.4867 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 54.4891 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 175.171 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.4625 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -62.4867 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.1953 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -56.1016 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 123.9522 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.1971 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 1.8566 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 64.0523 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -115.894 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3272 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8334 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.7288 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1107 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 19:19:50 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186887 -0.985860 -0.191296 2 1 0 2.332684 -0.916540 -1.253688 3 1 0 2.665195 -1.810658 0.301528 4 6 0 1.459845 -0.110097 0.468564 5 1 0 1.333209 -0.215396 1.532718 6 6 0 0.760749 1.074554 -0.150160 7 1 0 1.188555 1.991592 0.246694 8 1 0 0.918932 1.079340 -1.223498 9 6 0 -0.760730 1.074552 0.150141 10 1 0 -0.918912 1.079358 1.223479 11 1 0 -1.188542 1.991578 -0.246731 12 6 0 -1.459822 -0.110115 -0.468558 13 1 0 -1.333132 -0.215473 -1.532699 14 6 0 -2.186927 -0.985822 0.191308 15 1 0 -2.332775 -0.916444 1.253689 16 1 0 -2.665235 -1.810629 -0.301499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073287 1.824475 0.000000 4 C 1.315662 2.092451 2.091095 0.000000 5 H 2.072343 3.042139 2.415549 1.076823 0.000000 6 C 2.506166 2.766443 3.486457 1.508295 2.196306 7 H 3.170761 3.466613 4.079286 2.130709 2.558433 8 H 2.634047 2.446046 3.705027 2.137854 3.073222 9 C 3.612523 3.937562 4.481553 2.536876 2.821359 10 H 3.989073 4.548939 4.695531 2.764631 2.616117 11 H 4.501303 4.676553 5.441404 3.455812 3.794259 12 C 3.760624 3.955989 4.527764 3.066375 3.437617 13 H 3.844918 3.742666 4.679276 3.437569 4.062777 14 C 4.390516 4.745492 4.922966 3.760680 3.845035 15 H 4.745539 5.296550 5.165843 3.956082 3.742828 16 H 4.922954 5.165777 5.364432 4.527813 4.679388 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084942 1.751104 0.000000 9 C 1.550832 2.156385 2.169832 0.000000 10 H 2.169831 2.495535 3.060289 1.084942 0.000000 11 H 2.156385 2.427768 2.495536 1.086953 1.751103 12 C 2.536879 3.455815 2.764635 1.508295 2.137854 13 H 2.821333 3.794243 2.616092 2.196306 3.073220 14 C 3.612554 4.501327 3.989101 2.506167 2.634048 15 H 3.937608 4.676588 4.548979 2.766443 2.446047 16 H 4.481579 5.441424 4.695557 3.486458 3.705027 11 12 13 14 15 11 H 0.000000 12 C 2.130707 0.000000 13 H 2.558455 1.076823 0.000000 14 C 3.170735 1.315662 2.072343 0.000000 15 H 3.466572 2.092450 3.042138 1.074588 0.000000 16 H 4.079265 2.091095 2.415548 1.073286 1.824474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186887 -0.985860 -0.191296 2 1 0 2.332684 -0.916540 -1.253688 3 1 0 2.665195 -1.810658 0.301528 4 6 0 1.459845 -0.110097 0.468564 5 1 0 1.333209 -0.215396 1.532718 6 6 0 0.760749 1.074554 -0.150160 7 1 0 1.188555 1.991592 0.246694 8 1 0 0.918932 1.079340 -1.223498 9 6 0 -0.760730 1.074552 0.150141 10 1 0 -0.918912 1.079358 1.223479 11 1 0 -1.188542 1.991578 -0.246731 12 6 0 -1.459822 -0.110115 -0.468558 13 1 0 -1.333132 -0.215473 -1.532699 14 6 0 -2.186927 -0.985822 0.191308 15 1 0 -2.332775 -0.916444 1.253689 16 1 0 -2.665235 -1.810629 -0.301499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453227 2.1863596 1.7837889 Leave Link 202 at Sun Oct 4 19:19:50 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= 103.797207259 ECS= 2.919368386 EG= 0.287830666 EHC= 0.000551416 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 107.004957727 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 139.0039012641 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 19:19:50 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 19:19:50 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 19:19:50 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 19:19:50 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (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= 0.138729912109085 DIIS: error= 2.27D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.138729912109085 IErMin= 1 ErrMin= 2.27D-02 ErrMax= 2.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-02 BMatP= 3.52D-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=8.65D-03 MaxDP=6.35D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= 0.431369417651979E-01 Delta-E= -0.095592970344 Rises=F Damp=F DIIS: error= 6.49D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.431369417651979E-01 IErMin= 2 ErrMin= 6.49D-03 ErrMax= 6.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-03 BMatP= 3.52D-02 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.49D-02 Coeff-Com: -0.333D+00 0.133D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.311D+00 0.131D+01 RMSDP=3.18D-03 MaxDP=2.21D-02 DE=-9.56D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 3: E= 0.345964381932333E-01 Delta-E= -0.008540503572 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.345964381932333E-01 IErMin= 3 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-05 BMatP= 2.61D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.877D-01-0.427D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.866D-01-0.422D+00 0.134D+01 Gap= 0.417 Goal= None Shift= 0.000 RMSDP=7.45D-04 MaxDP=6.11D-03 DE=-8.54D-03 OVMax= 7.05D-03 Cycle 4 Pass 1 IDiag 3: E= 0.342065125328475E-01 Delta-E= -0.000389925660 Rises=F Damp=F DIIS: error= 4.93D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.342065125328475E-01 IErMin= 4 ErrMin= 4.93D-04 ErrMax= 4.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 7.04D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.93D-03 Coeff-Com: -0.499D-01 0.257D+00-0.108D+01 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.497D-01 0.256D+00-0.108D+01 0.187D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=4.35D-04 MaxDP=3.63D-03 DE=-3.90D-04 OVMax= 4.09D-03 Cycle 5 Pass 1 IDiag 3: E= 0.341271052899117E-01 Delta-E= -0.000079407243 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.341271052899117E-01 IErMin= 5 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-07 BMatP= 1.06D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.358D-01-0.191D+00 0.889D+00-0.177D+01 0.203D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.357D-01-0.191D+00 0.888D+00-0.176D+01 0.203D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.56D-04 MaxDP=1.19D-03 DE=-7.94D-05 OVMax= 1.67D-03 Cycle 6 Pass 1 IDiag 3: E= 0.341197138394875E-01 Delta-E= -0.000007391450 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.341197138394875E-01 IErMin= 6 ErrMin= 2.50D-05 ErrMax= 2.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 8.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.628D-01-0.297D+00 0.598D+00-0.790D+00 0.144D+01 Coeff: -0.117D-01 0.628D-01-0.297D+00 0.598D+00-0.790D+00 0.144D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=2.12D-05 MaxDP=1.89D-04 DE=-7.39D-06 OVMax= 2.08D-04 Cycle 7 Pass 1 IDiag 3: E= 0.341195467007083E-01 Delta-E= -0.000000167139 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.341195467007083E-01 IErMin= 7 ErrMin= 3.89D-06 ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.202D-02-0.112D-01 0.560D-01-0.114D+00 0.156D+00-0.458D+00 Coeff-Com: 0.137D+01 Coeff: 0.202D-02-0.112D-01 0.560D-01-0.114D+00 0.156D+00-0.458D+00 Coeff: 0.137D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=3.69D-06 MaxDP=2.73D-05 DE=-1.67D-07 OVMax= 3.50D-05 Cycle 8 Pass 1 IDiag 3: E= 0.341195408313126E-01 Delta-E= -0.000000005869 Rises=F Damp=F DIIS: error= 5.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.341195408313126E-01 IErMin= 8 ErrMin= 5.95D-07 ErrMax= 5.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.701D-03-0.463D-02 0.966D-02-0.147D-01 0.898D-01 Coeff-Com: -0.435D+00 0.135D+01 Coeff: -0.105D-03 0.701D-03-0.463D-02 0.966D-02-0.147D-01 0.898D-01 Coeff: -0.435D+00 0.135D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=5.47D-07 MaxDP=2.61D-06 DE=-5.87D-09 OVMax= 4.20D-06 Cycle 9 Pass 1 IDiag 3: E= 0.341195406655572E-01 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.341195406655572E-01 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 3.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D-05-0.731D-04 0.959D-03-0.207D-02 0.343D-02-0.331D-01 Coeff-Com: 0.183D+00-0.707D+00 0.156D+01 Coeff: 0.167D-05-0.731D-04 0.959D-03-0.207D-02 0.343D-02-0.331D-01 Coeff: 0.183D+00-0.707D+00 0.156D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=1.41D-07 MaxDP=8.16D-07 DE=-1.66D-10 OVMax= 9.87D-07 Cycle 10 Pass 1 IDiag 3: E= 0.341195406555528E-01 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.60D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.341195406555528E-01 IErMin=10 ErrMin= 2.60D-08 ErrMax= 2.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-14 BMatP= 1.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-05 0.414D-04-0.471D-03 0.100D-02-0.161D-02 0.150D-01 Coeff-Com: -0.833D-01 0.326D+00-0.829D+00 0.157D+01 Coeff: -0.235D-05 0.414D-04-0.471D-03 0.100D-02-0.161D-02 0.150D-01 Coeff: -0.833D-01 0.326D+00-0.829D+00 0.157D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.45D-07 DE=-1.00D-11 OVMax= 1.89D-07 Cycle 11 Pass 1 IDiag 3: E= 0.341195406551549E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.32D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.341195406551549E-01 IErMin=11 ErrMin= 5.32D-09 ErrMax= 5.32D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-15 BMatP= 6.96D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-05-0.219D-04 0.224D-03-0.475D-03 0.752D-03-0.665D-02 Coeff-Com: 0.365D-01-0.142D+00 0.367D+00-0.782D+00 0.153D+01 Coeff: 0.171D-05-0.219D-04 0.224D-03-0.475D-03 0.752D-03-0.665D-02 Coeff: 0.365D-01-0.142D+00 0.367D+00-0.782D+00 0.153D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=3.28D-08 DE=-3.98D-13 OVMax= 4.08D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.341195406552E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0007 KE=-5.062528103467D+01 PE=-2.061824323082D+02 EE= 1.178379316194D+02 Leave Link 502 at Sun Oct 4 19:19:50 2020, MaxMem= 8126464000 cpu: 0.8 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06362 -1.00198 -0.93538 -0.81452 -0.72063 Alpha occ. eigenvalues -- -0.71868 -0.59834 -0.57664 -0.54770 -0.54451 Alpha occ. eigenvalues -- -0.50175 -0.46933 -0.46185 -0.43078 -0.43014 Alpha occ. eigenvalues -- -0.37968 -0.37040 Alpha virt. eigenvalues -- 0.04727 0.05057 0.14587 0.15381 0.16262 Alpha virt. eigenvalues -- 0.20198 0.20491 0.21779 0.22015 0.22634 Alpha virt. eigenvalues -- 0.22693 0.23269 0.23472 0.24515 0.24568 Alpha virt. eigenvalues -- 0.24723 0.24810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.378287 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847347 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.068063 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870519 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272931 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 0.858680 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857589 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.272930 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857588 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858679 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.068062 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 0.870519 0.000000 0.000000 0.000000 14 C 0.000000 4.378288 0.000000 0.000000 15 H 0.000000 0.000000 0.847347 0.000000 16 H 0.000000 0.000000 0.000000 0.846586 Mulliken charges: 1 1 C -0.378287 2 H 0.152653 3 H 0.153414 4 C -0.068063 5 H 0.129481 6 C -0.272931 7 H 0.141320 8 H 0.142411 9 C -0.272930 10 H 0.142412 11 H 0.141321 12 C -0.068062 13 H 0.129481 14 C -0.378288 15 H 0.152653 16 H 0.153414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072219 4 C 0.061417 6 C 0.010801 9 C 0.010803 12 C 0.061419 14 C -0.072221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.7418 Z= -0.0000 Tot= 0.7418 N-N= 1.390039012641D+02 E-N=-2.061824323275D+02 KE=-5.062528103467D+01 Leave Link 601 at Sun Oct 4 19:19:50 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. Leave Link 701 at Sun Oct 4 19:19:51 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 19:19:51 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 19:19:51 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 5.29919001D-06 2.91842039D-01-2.85054697D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008455185 -0.008187050 -0.012447412 2 1 0.003379716 -0.004125652 -0.003876702 3 1 0.003463333 -0.004382358 -0.001804612 4 6 -0.014067412 0.016755820 0.009401102 5 1 -0.003700888 0.002194186 0.009415392 6 6 -0.008676741 -0.013853467 0.007809748 7 1 0.005676029 0.009473727 0.003094800 8 1 0.001540628 0.002124741 -0.012055962 9 6 0.008677031 -0.013854487 -0.007809278 10 1 -0.001540653 0.002125008 0.012056012 11 1 -0.005676352 0.009474171 -0.003095244 12 6 0.014067727 0.016754977 -0.009400753 13 1 0.003701496 0.002193558 -0.009415695 14 6 -0.008455163 -0.008185353 0.012447279 15 1 -0.003380277 -0.004125319 0.003876830 16 1 -0.003463658 -0.004382503 0.001804494 ------------------------------------------------------------------- Cartesian Forces: Max 0.016755820 RMS 0.008310516 Leave Link 716 at Sun Oct 4 19:19:51 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028659183 RMS 0.006346058 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 = .63461D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31522 0.31522 Eigenvalues --- 0.35167 0.35167 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-6.47008562D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02450108 RMS(Int)= 0.00025119 Iteration 2 RMS(Cart)= 0.00038598 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001482 ITry= 1 IFail=0 DXMaxC= 7.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00403 0.00000 0.01079 0.01079 2.04147 R2 2.02822 0.00408 0.00000 0.01090 0.01090 2.03912 R3 2.48624 0.02866 0.00000 0.04501 0.04501 2.53125 R4 2.03490 0.00953 0.00000 0.02572 0.02572 2.06063 R5 2.85026 -0.00263 0.00000 -0.00819 -0.00819 2.84208 R6 2.05405 0.01136 0.00000 0.03171 0.03171 2.08576 R7 2.05024 0.01216 0.00000 0.03373 0.03373 2.08398 R8 2.93065 -0.00377 0.00000 -0.01334 -0.01334 2.91731 R9 2.05024 0.01216 0.00000 0.03373 0.03373 2.08398 R10 2.05404 0.01136 0.00000 0.03171 0.03171 2.08576 R11 2.85026 -0.00263 0.00000 -0.00819 -0.00819 2.84208 R12 2.03490 0.00953 0.00000 0.02573 0.02573 2.06063 R13 2.48624 0.02866 0.00000 0.04501 0.04501 2.53125 R14 2.03068 0.00403 0.00000 0.01079 0.01079 2.04147 R15 2.02822 0.00408 0.00000 0.01090 0.01090 2.03912 A1 2.02982 -0.00638 0.00000 -0.03835 -0.03835 1.99147 A2 2.12691 0.00422 0.00000 0.02532 0.02532 2.15223 A3 2.12646 0.00217 0.00000 0.01303 0.01303 2.13948 A4 2.08925 0.00576 0.00000 0.03197 0.03197 2.12122 A5 2.18121 -0.00330 0.00000 -0.01458 -0.01458 2.16663 A6 2.01272 -0.00246 0.00000 -0.01739 -0.01739 1.99533 A7 1.90757 0.00004 0.00000 -0.00469 -0.00467 1.90290 A8 1.91954 0.00217 0.00000 0.01742 0.01745 1.93698 A9 1.95551 -0.00294 0.00000 -0.01118 -0.01117 1.94434 A10 1.87559 -0.00129 0.00000 -0.01192 -0.01190 1.86369 A11 1.89171 0.00175 0.00000 0.00771 0.00768 1.89939 A12 1.91198 0.00032 0.00000 0.00236 0.00239 1.91437 A13 1.91198 0.00032 0.00000 0.00236 0.00239 1.91437 A14 1.89171 0.00175 0.00000 0.00771 0.00768 1.89939 A15 1.95551 -0.00294 0.00000 -0.01118 -0.01117 1.94434 A16 1.87559 -0.00129 0.00000 -0.01192 -0.01190 1.86369 A17 1.91953 0.00217 0.00000 0.01743 0.01745 1.93698 A18 1.90757 0.00004 0.00000 -0.00469 -0.00467 1.90290 A19 2.01272 -0.00246 0.00000 -0.01739 -0.01739 1.99533 A20 2.18121 -0.00330 0.00000 -0.01458 -0.01458 2.16663 A21 2.08925 0.00576 0.00000 0.03197 0.03197 2.12122 A22 2.12690 0.00422 0.00000 0.02532 0.02532 2.15223 A23 2.12646 0.00217 0.00000 0.01303 0.01303 2.13948 A24 2.02982 -0.00638 0.00000 -0.03835 -0.03835 1.99147 D1 3.13686 -0.00010 0.00000 -0.00244 -0.00243 3.13444 D2 -0.00570 -0.00014 0.00000 -0.00394 -0.00395 -0.00965 D3 -0.00193 -0.00006 0.00000 -0.00130 -0.00129 -0.00322 D4 3.13869 -0.00010 0.00000 -0.00280 -0.00282 3.13588 D5 -2.02281 0.00039 0.00000 0.01611 0.01612 -2.00669 D6 0.03233 0.00013 0.00000 0.00906 0.00905 0.04138 D7 2.16330 0.00005 0.00000 0.01674 0.01670 2.18000 D8 1.11785 0.00036 0.00000 0.01469 0.01472 1.13257 D9 -3.11020 0.00009 0.00000 0.00764 0.00765 -3.10255 D10 -0.97923 0.00002 0.00000 0.01532 0.01530 -0.96393 D11 1.01570 -0.00010 0.00000 -0.00092 -0.00093 1.01476 D12 3.05731 -0.00047 0.00000 -0.00950 -0.00950 3.04781 D13 -1.11958 -0.00109 0.00000 -0.01721 -0.01723 -1.13681 D14 -1.09060 0.00053 0.00000 0.00678 0.00679 -1.08381 D15 0.95101 0.00016 0.00000 -0.00179 -0.00177 0.94924 D16 3.05731 -0.00047 0.00000 -0.00950 -0.00950 3.04781 D17 -3.13221 0.00090 0.00000 0.01536 0.01536 -3.11685 D18 -1.09060 0.00053 0.00000 0.00678 0.00679 -1.08380 D19 1.01570 -0.00010 0.00000 -0.00093 -0.00093 1.01476 D20 -0.97916 0.00002 0.00000 0.01532 0.01530 -0.96386 D21 2.16337 0.00005 0.00000 0.01673 0.01670 2.18007 D22 -3.11013 0.00009 0.00000 0.00764 0.00765 -3.10248 D23 0.03240 0.00013 0.00000 0.00905 0.00905 0.04145 D24 1.11792 0.00036 0.00000 0.01469 0.01472 1.13265 D25 -2.02273 0.00039 0.00000 0.01610 0.01612 -2.00661 D26 -0.00571 -0.00014 0.00000 -0.00393 -0.00395 -0.00966 D27 3.13869 -0.00010 0.00000 -0.00280 -0.00281 3.13587 D28 3.13686 -0.00010 0.00000 -0.00244 -0.00242 3.13443 D29 -0.00193 -0.00006 0.00000 -0.00130 -0.00129 -0.00322 Item Value Threshold Converged? Maximum Force 0.028659 0.000450 NO RMS Force 0.006346 0.000300 NO Maximum Displacement 0.079893 0.001800 NO RMS Displacement 0.024515 0.001200 NO Predicted change in Energy=-3.307980D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:51 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 2.189740 -0.991049 -0.199023 2 1 0 2.355121 -0.935806 -1.265156 3 1 0 2.676432 -1.826711 0.279681 4 6 0 1.444056 -0.106887 0.476566 5 1 0 1.290933 -0.194211 1.552661 6 6 0 0.756534 1.073182 -0.153237 7 1 0 1.200408 2.002395 0.243963 8 1 0 0.914515 1.086017 -1.244580 9 6 0 -0.756515 1.073180 0.153218 10 1 0 -0.914495 1.086036 1.244561 11 1 0 -1.200396 2.002382 -0.244000 12 6 0 -1.444034 -0.106904 -0.476560 13 1 0 -1.290854 -0.194288 -1.552642 14 6 0 -2.189779 -0.991010 0.199035 15 1 0 -2.355214 -0.935706 1.265157 16 1 0 -2.676470 -1.826681 -0.279652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080298 0.000000 3 H 1.079054 1.812036 0.000000 4 C 1.339481 2.133247 2.124926 0.000000 5 H 2.123959 3.102024 2.491013 1.090436 0.000000 6 C 2.513409 2.797834 3.504683 1.503962 2.191336 7 H 3.183665 3.499118 4.103898 2.136010 2.558508 8 H 2.652092 2.482647 3.729840 2.160041 3.099230 9 C 3.614628 3.966118 4.495608 2.517862 2.785096 10 H 4.004310 4.590960 4.723330 2.752389 2.568632 11 H 4.522795 4.724130 5.474120 3.458520 3.776206 12 C 3.750074 3.967687 4.528563 3.041302 3.406670 13 H 3.818593 3.731706 4.664930 3.406620 4.038382 14 C 4.397572 4.775251 4.938109 3.750128 3.818710 15 H 4.775300 5.346937 5.204086 3.967779 3.731871 16 H 4.938096 5.204017 5.382046 4.528609 4.665042 6 7 8 9 10 6 C 0.000000 7 H 1.103735 0.000000 8 H 1.102793 1.771227 0.000000 9 C 1.543772 2.168230 2.178611 0.000000 10 H 2.178610 2.512713 3.088867 1.102793 0.000000 11 H 2.168231 2.449891 2.512713 1.103734 1.771227 12 C 2.517864 3.458521 2.752393 1.503962 2.160041 13 H 2.785069 3.776188 2.568606 2.191336 3.099229 14 C 3.614656 4.522815 4.004335 2.513409 2.652092 15 H 3.966162 4.724164 4.590998 2.797833 2.482647 16 H 4.495631 5.474138 4.723354 3.504683 3.729840 11 12 13 14 15 11 H 0.000000 12 C 2.136009 0.000000 13 H 2.558532 1.090436 0.000000 14 C 3.183639 1.339481 2.123959 0.000000 15 H 3.499075 2.133247 3.102023 1.080298 0.000000 16 H 4.103876 2.124925 2.491012 1.079053 1.812036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.65D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.190653 -0.990319 -0.188727 2 1 0 2.361043 -0.935076 -1.254071 3 1 0 2.675090 -1.825981 0.292260 4 6 0 1.441801 -0.106157 0.483350 5 1 0 1.283620 -0.193481 1.558712 6 6 0 0.757245 1.073910 -0.149679 7 1 0 1.199247 2.003124 0.249603 8 1 0 0.920354 1.086746 -1.240267 9 6 0 -0.757228 1.073908 0.149660 10 1 0 -0.920336 1.086764 1.240248 11 1 0 -1.199237 2.003110 -0.249641 12 6 0 -1.441778 -0.106177 -0.483343 13 1 0 -1.283541 -0.193562 -1.558692 14 6 0 -2.190690 -0.990283 0.188740 15 1 0 -2.361134 -0.934979 1.254072 16 1 0 -2.675125 -1.825955 -0.292229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6812643 2.1889058 1.7861079 Leave Link 202 at Sun Oct 4 19:19:51 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= 103.513787118 ECS= 2.820132151 EG= 0.285318081 EHC= 0.000481041 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.619718391 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 138.6186619287 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 19:19:51 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 19:19:51 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 19:19:51 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_gauche2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 0.002341 -0.000000 Ang= 0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:51 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= 0.316839697553064E-01 DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.316839697553064E-01 IErMin= 1 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-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=6.19D-04 MaxDP=2.39D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.311875418481407E-01 Delta-E= -0.000496427907 Rises=F Damp=F DIIS: error= 5.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.311875418481407E-01 IErMin= 2 ErrMin= 5.75D-04 ErrMax= 5.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.62D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.75D-03 Coeff-Com: -0.478D+00 0.148D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.476D+00 0.148D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.67D-04 MaxDP=1.73D-03 DE=-4.96D-04 OVMax= 2.40D-03 Cycle 3 Pass 1 IDiag 3: E= 0.310993374823738E-01 Delta-E= -0.000088204366 Rises=F Damp=F DIIS: error= 1.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.310993374823738E-01 IErMin= 3 ErrMin= 1.42D-04 ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-07 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03 Coeff-Com: 0.283D+00-0.957D+00 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.283D+00-0.955D+00 0.167D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.09D-04 MaxDP=6.53D-04 DE=-8.82D-05 OVMax= 1.01D-03 Cycle 4 Pass 1 IDiag 3: E= 0.310941772677324E-01 Delta-E= -0.000005160215 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.310941772677324E-01 IErMin= 4 ErrMin= 2.17D-05 ErrMax= 2.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 7.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D+00 0.471D+00-0.930D+00 0.160D+01 Coeff: -0.138D+00 0.471D+00-0.930D+00 0.160D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=1.39D-04 DE=-5.16D-06 OVMax= 2.41D-04 Cycle 5 Pass 1 IDiag 3: E= 0.310939618569819E-01 Delta-E= -0.000000215411 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.310939618569819E-01 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.868D-01-0.296D+00 0.592D+00-0.112D+01 0.174D+01 Coeff: 0.868D-01-0.296D+00 0.592D+00-0.112D+01 0.174D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=3.24D-05 DE=-2.15D-07 OVMax= 6.52D-05 Cycle 6 Pass 1 IDiag 3: E= 0.310939496773130E-01 Delta-E= -0.000000012180 Rises=F Damp=F DIIS: error= 9.58D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.310939496773130E-01 IErMin= 6 ErrMin= 9.58D-07 ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-11 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-01 0.108D+00-0.217D+00 0.425D+00-0.831D+00 0.155D+01 Coeff: -0.315D-01 0.108D+00-0.217D+00 0.425D+00-0.831D+00 0.155D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=9.31D-06 DE=-1.22D-08 OVMax= 1.44D-05 Cycle 7 Pass 1 IDiag 3: E= 0.310939490089481E-01 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 3.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.310939490089481E-01 IErMin= 7 ErrMin= 3.46D-07 ErrMax= 3.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-12 BMatP= 8.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-01-0.612D-01 0.123D+00-0.242D+00 0.488D+00-0.107D+01 Coeff-Com: 0.174D+01 Coeff: 0.179D-01-0.612D-01 0.123D+00-0.242D+00 0.488D+00-0.107D+01 Coeff: 0.174D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=2.70D-06 DE=-6.68D-10 OVMax= 3.61D-06 Cycle 8 Pass 1 IDiag 3: E= 0.310939489531279E-01 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 8.38D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.310939489531279E-01 IErMin= 8 ErrMin= 8.38D-08 ErrMax= 8.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-13 BMatP= 7.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-02 0.232D-01-0.466D-01 0.915D-01-0.187D+00 0.426D+00 Coeff-Com: -0.902D+00 0.160D+01 Coeff: -0.680D-02 0.232D-01-0.466D-01 0.915D-01-0.187D+00 0.426D+00 Coeff: -0.902D+00 0.160D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=8.83D-07 DE=-5.58D-11 OVMax= 1.03D-06 Cycle 9 Pass 1 IDiag 3: E= 0.310939489486941E-01 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.310939489486941E-01 IErMin= 9 ErrMin= 2.32D-08 ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 5.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-02-0.741D-02 0.149D-01-0.290D-01 0.589D-01-0.136D+00 Coeff-Com: 0.324D+00-0.821D+00 0.159D+01 Coeff: 0.217D-02-0.741D-02 0.149D-01-0.290D-01 0.589D-01-0.136D+00 Coeff: 0.324D+00-0.821D+00 0.159D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=2.34D-07 DE=-4.43D-12 OVMax= 2.64D-07 Cycle 10 Pass 1 IDiag 3: E= 0.310939489484383E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 7.74D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.310939489484383E-01 IErMin=10 ErrMin= 7.74D-09 ErrMax= 7.74D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-15 BMatP= 4.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-03 0.121D-02-0.242D-02 0.464D-02-0.940D-02 0.224D-01 Coeff-Com: -0.628D-01 0.218D+00-0.654D+00 0.148D+01 Coeff: -0.354D-03 0.121D-02-0.242D-02 0.464D-02-0.940D-02 0.224D-01 Coeff: -0.628D-01 0.218D+00-0.654D+00 0.148D+01 Gap= 0.410 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=4.25D-08 DE=-2.56D-13 OVMax= 7.27D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.310939489484E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0006 KE=-5.055251423019D+01 PE=-2.056600978691D+02 EE= 1.176250441195D+02 Leave Link 502 at Sun Oct 4 19:19:51 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 19:19:52 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 19:19:52 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 19:19:52 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.99922010D-06 3.14301852D-01-3.34599469D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006693588 0.008770816 0.004984125 2 1 0.000409676 -0.000937424 0.000933092 3 1 0.000297708 -0.000126249 -0.000949249 4 6 0.005219753 -0.005374116 -0.005151800 5 1 -0.000058595 -0.000534709 0.000243528 6 6 -0.003005547 -0.005390438 0.002920816 7 1 0.002039318 0.002616341 -0.000024333 8 1 0.000732176 0.000975802 -0.002499372 9 6 0.003005684 -0.005390699 -0.002920601 10 1 -0.000732198 0.000975901 0.002499357 11 1 -0.002039383 0.002616533 0.000024214 12 6 -0.005220191 -0.005373667 0.005151818 13 1 0.000058531 -0.000534702 -0.000243641 14 6 0.006694218 0.008770447 -0.004984111 15 1 -0.000409755 -0.000937478 -0.000933052 16 1 -0.000297807 -0.000126358 0.000949208 ------------------------------------------------------------------- Cartesian Forces: Max 0.008770816 RMS 0.003522998 Leave Link 716 at Sun Oct 4 19:19:52 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 0.010925495 RMS 0.002089262 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 = .20893D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-03 DEPred=-3.31D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.5030D-01 Trust test= 9.15D-01 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00653 0.00656 0.01758 0.01758 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04143 Eigenvalues --- 0.04149 0.05352 0.05417 0.09138 0.09151 Eigenvalues --- 0.12625 0.12711 0.15005 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16169 0.21488 0.21920 Eigenvalues --- 0.22000 0.22004 0.27375 0.30512 0.31522 Eigenvalues --- 0.32443 0.35167 0.35299 0.35404 0.36378 Eigenvalues --- 0.36381 0.36656 0.36752 0.36818 0.36919 Eigenvalues --- 0.63025 0.84186 RFO step: Lambda=-6.00944930D-04 EMin= 2.30005427D-03 Quartic linear search produced a step of -0.04921. Iteration 1 RMS(Cart)= 0.02288897 RMS(Int)= 0.00018112 Iteration 2 RMS(Cart)= 0.00026487 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000656 ITry= 1 IFail=0 DXMaxC= 6.35D-02 DCOld= 1.00D+10 DXMaxT= 4.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04147 -0.00091 -0.00053 -0.00088 -0.00141 2.04006 R2 2.03912 -0.00019 -0.00054 0.00099 0.00046 2.03957 R3 2.53125 -0.01093 -0.00222 -0.01033 -0.01254 2.51871 R4 2.06063 0.00029 -0.00127 0.00425 0.00298 2.06361 R5 2.84208 -0.00176 0.00040 -0.00641 -0.00601 2.83607 R6 2.08576 0.00301 -0.00156 0.01243 0.01087 2.09663 R7 2.08398 0.00259 -0.00166 0.01151 0.00985 2.09383 R8 2.91731 -0.00113 0.00066 -0.00569 -0.00503 2.91228 R9 2.08398 0.00259 -0.00166 0.01151 0.00985 2.09383 R10 2.08576 0.00301 -0.00156 0.01243 0.01087 2.09663 R11 2.84208 -0.00176 0.00040 -0.00641 -0.00601 2.83607 R12 2.06063 0.00029 -0.00127 0.00425 0.00298 2.06361 R13 2.53125 -0.01093 -0.00221 -0.01033 -0.01254 2.51871 R14 2.04147 -0.00091 -0.00053 -0.00088 -0.00141 2.04006 R15 2.03912 -0.00019 -0.00054 0.00099 0.00046 2.03957 A1 1.99147 -0.00138 0.00189 -0.01332 -0.01144 1.98003 A2 2.15223 0.00075 -0.00125 0.00786 0.00662 2.15885 A3 2.13948 0.00063 -0.00064 0.00546 0.00482 2.14430 A4 2.12122 0.00026 -0.00157 0.00473 0.00316 2.12438 A5 2.16663 -0.00136 0.00072 -0.00784 -0.00712 2.15951 A6 1.99533 0.00111 0.00086 0.00311 0.00397 1.99930 A7 1.90290 -0.00033 0.00023 -0.00225 -0.00203 1.90087 A8 1.93698 0.00011 -0.00086 0.00463 0.00376 1.94074 A9 1.94434 0.00034 0.00055 0.00248 0.00301 1.94735 A10 1.86369 -0.00068 0.00059 -0.01317 -0.01257 1.85111 A11 1.89939 0.00050 -0.00038 0.00571 0.00534 1.90473 A12 1.91437 0.00002 -0.00012 0.00195 0.00181 1.91618 A13 1.91437 0.00002 -0.00012 0.00195 0.00181 1.91618 A14 1.89939 0.00050 -0.00038 0.00571 0.00534 1.90473 A15 1.94434 0.00034 0.00055 0.00248 0.00301 1.94735 A16 1.86369 -0.00068 0.00059 -0.01317 -0.01258 1.85111 A17 1.93698 0.00011 -0.00086 0.00463 0.00376 1.94074 A18 1.90290 -0.00033 0.00023 -0.00225 -0.00203 1.90087 A19 1.99533 0.00111 0.00086 0.00311 0.00397 1.99930 A20 2.16663 -0.00136 0.00072 -0.00784 -0.00712 2.15951 A21 2.12122 0.00026 -0.00157 0.00473 0.00316 2.12438 A22 2.15223 0.00075 -0.00125 0.00786 0.00662 2.15885 A23 2.13948 0.00063 -0.00064 0.00546 0.00482 2.14430 A24 1.99147 -0.00138 0.00189 -0.01332 -0.01144 1.98003 D1 3.13444 -0.00004 0.00012 -0.00145 -0.00133 3.13311 D2 -0.00965 -0.00005 0.00019 -0.00186 -0.00167 -0.01132 D3 -0.00322 -0.00002 0.00006 -0.00062 -0.00055 -0.00377 D4 3.13588 -0.00002 0.00014 -0.00103 -0.00089 3.13499 D5 -2.00669 0.00071 -0.00079 0.03169 0.03089 -1.97579 D6 0.04138 -0.00026 -0.00045 0.01696 0.01651 0.05789 D7 2.18000 0.00008 -0.00082 0.02450 0.02369 2.20368 D8 1.13257 0.00070 -0.00072 0.03131 0.03058 1.16316 D9 -3.10255 -0.00027 -0.00038 0.01658 0.01620 -3.08635 D10 -0.96393 0.00008 -0.00075 0.02412 0.02338 -0.94055 D11 1.01476 0.00022 0.00005 0.00456 0.00461 1.01938 D12 3.04781 -0.00030 0.00047 -0.00690 -0.00644 3.04137 D13 -1.13681 -0.00017 0.00085 -0.00441 -0.00356 -1.14037 D14 -1.08381 0.00009 -0.00033 0.00207 0.00174 -1.08207 D15 0.94924 -0.00043 0.00009 -0.00939 -0.00931 0.93993 D16 3.04781 -0.00030 0.00047 -0.00690 -0.00644 3.04137 D17 -3.11685 0.00061 -0.00076 0.01353 0.01278 -3.10406 D18 -1.08380 0.00009 -0.00033 0.00207 0.00174 -1.08207 D19 1.01476 0.00022 0.00005 0.00456 0.00461 1.01938 D20 -0.96386 0.00008 -0.00075 0.02412 0.02337 -0.94049 D21 2.18007 0.00008 -0.00082 0.02450 0.02368 2.20375 D22 -3.10248 -0.00027 -0.00038 0.01658 0.01620 -3.08628 D23 0.04145 -0.00026 -0.00045 0.01696 0.01651 0.05796 D24 1.13265 0.00070 -0.00072 0.03131 0.03058 1.16323 D25 -2.00661 0.00071 -0.00079 0.03169 0.03089 -1.97572 D26 -0.00966 -0.00005 0.00019 -0.00186 -0.00166 -0.01132 D27 3.13587 -0.00002 0.00014 -0.00102 -0.00088 3.13499 D28 3.13443 -0.00004 0.00012 -0.00145 -0.00133 3.13310 D29 -0.00322 -0.00002 0.00006 -0.00061 -0.00055 -0.00377 Item Value Threshold Converged? Maximum Force 0.010925 0.000450 NO RMS Force 0.002089 0.000300 NO Maximum Displacement 0.063548 0.001800 NO RMS Displacement 0.022860 0.001200 NO Predicted change in Energy=-3.160391D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:52 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 2.208398 -0.974117 -0.201437 2 1 0 2.388749 -0.906845 -1.263688 3 1 0 2.703705 -1.811356 0.266086 4 6 0 1.445962 -0.115229 0.474930 5 1 0 1.279005 -0.218462 1.549157 6 6 0 0.755133 1.059608 -0.153448 7 1 0 1.206020 1.994171 0.239303 8 1 0 0.915179 1.079159 -1.249661 9 6 0 -0.755115 1.059607 0.153430 10 1 0 -0.915160 1.079179 1.249642 11 1 0 -1.206007 1.994159 -0.239340 12 6 0 -1.445941 -0.115245 -0.474923 13 1 0 -1.278931 -0.218539 -1.549137 14 6 0 -2.208435 -0.974077 0.201449 15 1 0 -2.388839 -0.906746 1.263687 16 1 0 -2.703742 -1.811327 -0.266057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079551 0.000000 3 H 1.079295 1.804868 0.000000 4 C 1.332843 2.130328 2.121882 0.000000 5 H 2.121171 3.101210 2.492660 1.092015 0.000000 6 C 2.500064 2.787162 3.495051 1.500781 2.192435 7 H 3.163818 3.474726 4.089720 2.136038 2.572312 8 H 2.643318 2.473018 3.721746 2.163909 3.106376 9 C 3.611699 3.969765 4.496505 2.515619 2.778338 10 H 4.009772 4.601841 4.734845 2.757116 2.566699 11 H 4.524407 4.731531 5.479348 3.463039 3.777526 12 C 3.763861 3.994199 4.543726 3.043899 3.396010 13 H 3.814270 3.742609 4.657628 3.395962 4.017769 14 C 4.435170 4.825479 4.983407 3.763912 3.814383 15 H 4.825528 5.404903 5.267593 3.994288 3.742768 16 H 4.983394 5.267525 5.433568 4.543770 4.657735 6 7 8 9 10 6 C 0.000000 7 H 1.109486 0.000000 8 H 1.108007 1.771679 0.000000 9 C 1.541111 2.174128 2.181496 0.000000 10 H 2.181496 2.521388 3.097847 1.108007 0.000000 11 H 2.174128 2.459060 2.521389 1.109486 1.771680 12 C 2.515621 3.463040 2.757119 1.500781 2.163909 13 H 2.778313 3.777510 2.566675 2.192435 3.106375 14 C 3.611726 4.524426 4.009796 2.500063 2.643319 15 H 3.969808 4.731563 4.601877 2.787161 2.473019 16 H 4.496528 5.479364 4.734867 3.495050 3.721746 11 12 13 14 15 11 H 0.000000 12 C 2.136037 0.000000 13 H 2.572337 1.092015 0.000000 14 C 3.163793 1.332843 2.121171 0.000000 15 H 3.474684 2.130328 3.101210 1.079551 0.000000 16 H 4.089700 2.121882 2.492660 1.079295 1.804868 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= 4.13D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.209870 -0.972303 -0.184607 2 1 0 2.398308 -0.905031 -1.245454 3 1 0 2.701602 -1.809541 0.286677 4 6 0 1.442302 -0.113415 0.485931 5 1 0 1.267167 -0.216648 1.558856 6 6 0 0.756279 1.061420 -0.147692 7 1 0 1.204159 1.995984 0.248482 8 1 0 0.924671 1.080971 -1.242653 9 6 0 -0.756263 1.061417 0.147672 10 1 0 -0.924654 1.080990 1.242634 11 1 0 -1.204152 1.995969 -0.248522 12 6 0 -1.442280 -0.113436 -0.485924 13 1 0 -1.267092 -0.216730 -1.558834 14 6 0 -2.209904 -0.972269 0.184620 15 1 0 -2.398395 -0.904937 1.245453 16 1 0 -2.701634 -1.809519 -0.286645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7971259 2.1645310 1.7805345 Leave Link 202 at Sun Oct 4 19:19:52 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= 103.537395758 ECS= 2.824854696 EG= 0.286398938 EHC= 0.000481970 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.649131362 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 138.6480748989 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 19:19:52 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 19:19:52 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 19:19:52 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_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001270 -0.000000 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 19:19:52 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= 0.317151485272120E-01 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.317151485272120E-01 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-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=8.24D-04 MaxDP=6.28D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.309627613288228E-01 Delta-E= -0.000752387198 Rises=F Damp=F DIIS: error= 9.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.309627613288228E-01 IErMin= 2 ErrMin= 9.96D-04 ErrMax= 9.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 1.73D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.96D-03 Coeff-Com: -0.799D+00 0.180D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.791D+00 0.179D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.56D-04 MaxDP=5.96D-03 DE=-7.52D-04 OVMax= 6.80D-03 Cycle 3 Pass 1 IDiag 3: E= 0.307103753370086E-01 Delta-E= -0.000252385992 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.307103753370086E-01 IErMin= 3 ErrMin= 1.45D-04 ErrMax= 1.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.480D+00-0.117D+01 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.479D+00-0.117D+01 0.169D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.54D-04 MaxDP=1.16D-03 DE=-2.52D-04 OVMax= 1.72D-03 Cycle 4 Pass 1 IDiag 3: E= 0.307020788364412E-01 Delta-E= -0.000008296501 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.307020788364412E-01 IErMin= 4 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-08 BMatP= 1.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D+00 0.558D+00-0.861D+00 0.153D+01 Coeff: -0.227D+00 0.558D+00-0.861D+00 0.153D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.69D-05 MaxDP=7.96D-05 DE=-8.30D-06 OVMax= 1.77D-04 Cycle 5 Pass 1 IDiag 3: E= 0.307019474065271E-01 Delta-E= -0.000000131430 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.307019474065271E-01 IErMin= 5 ErrMin= 3.50D-06 ErrMax= 3.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 2.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.108D+00-0.264D+00 0.411D+00-0.857D+00 0.160D+01 Coeff: 0.108D+00-0.264D+00 0.411D+00-0.857D+00 0.160D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=2.76D-05 DE=-1.31D-07 OVMax= 6.16D-05 Cycle 6 Pass 1 IDiag 3: E= 0.307019383084537E-01 Delta-E= -0.000000009098 Rises=F Damp=F DIIS: error= 9.85D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.307019383084537E-01 IErMin= 6 ErrMin= 9.85D-07 ErrMax= 9.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-11 BMatP= 1.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.130D+00-0.202D+00 0.430D+00-0.966D+00 0.166D+01 Coeff: -0.527D-01 0.130D+00-0.202D+00 0.430D+00-0.966D+00 0.166D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=8.02D-06 DE=-9.10D-09 OVMax= 1.70D-05 Cycle 7 Pass 1 IDiag 3: E= 0.307019376622293E-01 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.307019376622293E-01 IErMin= 7 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-12 BMatP= 7.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.248D-01 0.384D-01-0.838D-01 0.214D+00-0.550D+00 Coeff-Com: 0.140D+01 Coeff: 0.101D-01-0.248D-01 0.384D-01-0.838D-01 0.214D+00-0.550D+00 Coeff: 0.140D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=1.61D-06 DE=-6.46D-10 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 3: E= 0.307019376359676E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 6.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.307019376359676E-01 IErMin= 8 ErrMin= 6.64D-08 ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-13 BMatP= 3.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.253D-02-0.388D-02 0.936D-02-0.312D-01 0.115D+00 Coeff-Com: -0.492D+00 0.140D+01 Coeff: -0.103D-02 0.253D-02-0.388D-02 0.936D-02-0.312D-01 0.115D+00 Coeff: -0.492D+00 0.140D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=5.76D-08 MaxDP=4.64D-07 DE=-2.63D-11 OVMax= 4.44D-07 Cycle 9 Pass 1 IDiag 3: E= 0.307019376343476E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.307019376343476E-01 IErMin= 9 ErrMin= 3.03D-08 ErrMax= 3.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 2.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.481D-03 0.718D-03-0.225D-02 0.114D-01-0.561D-01 Coeff-Com: 0.310D+00-0.125D+01 0.198D+01 Coeff: 0.200D-03-0.481D-03 0.718D-03-0.225D-02 0.114D-01-0.561D-01 Coeff: 0.310D+00-0.125D+01 0.198D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=3.23D-07 DE=-1.62D-12 OVMax= 3.08D-07 Cycle 10 Pass 1 IDiag 3: E= 0.307019376340349E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.62D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.307019376340349E-01 IErMin=10 ErrMin= 5.62D-09 ErrMax= 5.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-15 BMatP= 4.57D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-04-0.296D-04 0.587D-04 0.167D-03-0.295D-02 0.193D-01 Coeff-Com: -0.123D+00 0.542D+00-0.103D+01 0.160D+01 Coeff: 0.105D-04-0.296D-04 0.587D-04 0.167D-03-0.295D-02 0.193D-01 Coeff: -0.123D+00 0.542D+00-0.103D+01 0.160D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=7.27D-09 MaxDP=6.81D-08 DE=-3.13D-13 OVMax= 7.38D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.307019376340E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0006 KE=-5.055868131432D+01 PE=-2.057093749676D+02 EE= 1.176506833206D+02 Leave Link 502 at Sun Oct 4 19:19:52 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 19:19:52 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 19:19:52 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 19:19:52 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.37283658D-06 3.18164884D-01-3.48853140D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317817 0.001870470 0.001315089 2 1 0.000301196 -0.000508086 0.000180940 3 1 0.000351526 -0.000284706 -0.000466464 4 6 0.001271853 -0.001205079 -0.000636274 5 1 -0.000068174 -0.000298688 -0.000306216 6 6 -0.002060617 -0.000478164 0.000971025 7 1 0.000494503 0.000499901 -0.000510005 8 1 0.000116439 0.000404350 -0.000126697 9 6 0.002060639 -0.000478260 -0.000971003 10 1 -0.000116472 0.000404371 0.000126666 11 1 -0.000494499 0.000499948 0.000509977 12 6 -0.001271855 -0.001204990 0.000636309 13 1 0.000068099 -0.000298644 0.000306223 14 6 0.001317963 0.001870396 -0.001315084 15 1 -0.000301225 -0.000508102 -0.000180950 16 1 -0.000351558 -0.000284717 0.000466465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002060639 RMS 0.000861111 Leave Link 716 at Sun Oct 4 19:19:52 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 0.001597383 RMS 0.000421663 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 = .42166D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.92D-04 DEPred=-3.16D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.65D-02 DXNew= 7.5731D-01 2.8958D-01 Trust test= 1.24D+00 RLast= 9.65D-02 DXMaxT set to 4.50D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00546 0.00656 0.01758 0.01758 Eigenvalues --- 0.03201 0.03204 0.03204 0.03205 0.04087 Eigenvalues --- 0.04099 0.04755 0.05389 0.09115 0.09209 Eigenvalues --- 0.12620 0.12749 0.13970 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16177 0.21858 0.21894 Eigenvalues --- 0.22000 0.22564 0.26904 0.31522 0.31921 Eigenvalues --- 0.33992 0.35167 0.35399 0.35404 0.36381 Eigenvalues --- 0.36496 0.36656 0.36765 0.36818 0.37031 Eigenvalues --- 0.63025 0.81312 RFO step: Lambda=-1.15337572D-04 EMin= 2.30005491D-03 Quartic linear search produced a step of 0.34404. Iteration 1 RMS(Cart)= 0.03779882 RMS(Int)= 0.00039825 Iteration 2 RMS(Cart)= 0.00060618 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000841 ITry= 1 IFail=0 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 4.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04006 -0.00016 -0.00049 0.00008 -0.00041 2.03965 R2 2.03957 0.00018 0.00016 0.00102 0.00117 2.04075 R3 2.51871 -0.00160 -0.00432 0.00049 -0.00383 2.51488 R4 2.06361 -0.00026 0.00103 -0.00046 0.00056 2.06417 R5 2.83607 0.00062 -0.00207 0.00335 0.00129 2.83735 R6 2.09663 0.00044 0.00374 0.00111 0.00485 2.10148 R7 2.09383 0.00015 0.00339 0.00023 0.00362 2.09745 R8 2.91228 -0.00098 -0.00173 -0.00447 -0.00620 2.90608 R9 2.09383 0.00015 0.00339 0.00023 0.00362 2.09745 R10 2.09663 0.00044 0.00374 0.00111 0.00485 2.10148 R11 2.83607 0.00062 -0.00207 0.00335 0.00129 2.83735 R12 2.06361 -0.00026 0.00103 -0.00046 0.00056 2.06417 R13 2.51871 -0.00160 -0.00432 0.00049 -0.00383 2.51488 R14 2.04006 -0.00016 -0.00049 0.00008 -0.00041 2.03965 R15 2.03957 0.00018 0.00016 0.00102 0.00117 2.04075 A1 1.98003 -0.00083 -0.00393 -0.00655 -0.01049 1.96954 A2 2.15885 0.00039 0.00228 0.00313 0.00541 2.16426 A3 2.14430 0.00044 0.00166 0.00342 0.00508 2.14938 A4 2.12438 -0.00029 0.00109 -0.00156 -0.00047 2.12390 A5 2.15951 0.00016 -0.00245 0.00166 -0.00079 2.15872 A6 1.99930 0.00013 0.00136 -0.00010 0.00126 2.00056 A7 1.90087 -0.00014 -0.00070 0.00076 0.00004 1.90091 A8 1.94074 -0.00012 0.00129 0.00045 0.00173 1.94247 A9 1.94735 0.00059 0.00104 0.00479 0.00580 1.95315 A10 1.85111 -0.00028 -0.00433 -0.00713 -0.01145 1.83966 A11 1.90473 -0.00000 0.00184 0.00074 0.00257 1.90730 A12 1.91618 -0.00010 0.00062 -0.00020 0.00041 1.91659 A13 1.91618 -0.00010 0.00062 -0.00020 0.00041 1.91659 A14 1.90473 -0.00000 0.00184 0.00074 0.00257 1.90730 A15 1.94735 0.00059 0.00104 0.00479 0.00580 1.95315 A16 1.85111 -0.00028 -0.00433 -0.00713 -0.01145 1.83966 A17 1.94074 -0.00012 0.00129 0.00045 0.00173 1.94247 A18 1.90087 -0.00014 -0.00070 0.00076 0.00004 1.90091 A19 1.99930 0.00013 0.00136 -0.00010 0.00126 2.00056 A20 2.15951 0.00016 -0.00245 0.00166 -0.00079 2.15872 A21 2.12438 -0.00029 0.00109 -0.00156 -0.00047 2.12390 A22 2.15885 0.00039 0.00228 0.00313 0.00541 2.16426 A23 2.14430 0.00044 0.00166 0.00342 0.00508 2.14938 A24 1.98003 -0.00083 -0.00393 -0.00655 -0.01049 1.96954 D1 3.13311 -0.00001 -0.00046 0.00030 -0.00016 3.13294 D2 -0.01132 -0.00003 -0.00057 -0.00126 -0.00183 -0.01315 D3 -0.00377 -0.00002 -0.00019 -0.00054 -0.00073 -0.00450 D4 3.13499 -0.00004 -0.00030 -0.00209 -0.00240 3.13259 D5 -1.97579 0.00044 0.01063 0.03505 0.04567 -1.93012 D6 0.05789 -0.00005 0.00568 0.02708 0.03276 0.09065 D7 2.20368 0.00016 0.00815 0.03060 0.03875 2.24244 D8 1.16316 0.00042 0.01052 0.03359 0.04411 1.20727 D9 -3.08635 -0.00007 0.00557 0.02563 0.03119 -3.05515 D10 -0.94055 0.00014 0.00804 0.02914 0.03719 -0.90337 D11 1.01938 0.00020 0.00159 0.00721 0.00880 1.02818 D12 3.04137 -0.00019 -0.00221 -0.00105 -0.00327 3.03811 D13 -1.14037 0.00002 -0.00122 0.00343 0.00221 -1.13816 D14 -1.08207 -0.00000 0.00060 0.00273 0.00333 -1.07874 D15 0.93993 -0.00039 -0.00320 -0.00553 -0.00874 0.93118 D16 3.04137 -0.00019 -0.00221 -0.00105 -0.00327 3.03811 D17 -3.10406 0.00039 0.00440 0.01099 0.01539 -3.08867 D18 -1.08207 -0.00000 0.00060 0.00273 0.00332 -1.07874 D19 1.01938 0.00020 0.00159 0.00721 0.00880 1.02818 D20 -0.94049 0.00014 0.00804 0.02914 0.03718 -0.90330 D21 2.20375 0.00016 0.00815 0.03059 0.03875 2.24250 D22 -3.08628 -0.00007 0.00557 0.02562 0.03119 -3.05509 D23 0.05796 -0.00005 0.00568 0.02708 0.03275 0.09072 D24 1.16323 0.00042 0.01052 0.03359 0.04411 1.20733 D25 -1.97572 0.00044 0.01063 0.03504 0.04567 -1.93005 D26 -0.01132 -0.00003 -0.00057 -0.00126 -0.00183 -0.01315 D27 3.13499 -0.00004 -0.00030 -0.00209 -0.00240 3.13259 D28 3.13310 -0.00001 -0.00046 0.00030 -0.00016 3.13294 D29 -0.00377 -0.00002 -0.00019 -0.00054 -0.00073 -0.00450 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.124586 0.001800 NO RMS Displacement 0.037701 0.001200 NO Predicted change in Energy=-8.843796D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:53 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 2.248340 -0.954761 -0.206836 2 1 0 2.454677 -0.867290 -1.262649 3 1 0 2.754138 -1.791715 0.251306 4 6 0 1.453220 -0.127344 0.467140 5 1 0 1.264345 -0.255963 1.535284 6 6 0 0.753121 1.046141 -0.155099 7 1 0 1.207811 1.984098 0.232401 8 1 0 0.911048 1.073758 -1.253384 9 6 0 -0.753104 1.046141 0.155080 10 1 0 -0.911030 1.073780 1.253365 11 1 0 -1.207798 1.984088 -0.232439 12 6 0 -1.453201 -0.127359 -0.467133 13 1 0 -1.264277 -0.256037 -1.535261 14 6 0 -2.248375 -0.954720 0.206848 15 1 0 -2.454762 -0.867191 1.262645 16 1 0 -2.754173 -1.791685 -0.251277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079336 0.000000 3 H 1.079916 1.798971 0.000000 4 C 1.330818 2.131339 2.123465 0.000000 5 H 2.119327 3.101457 2.495319 1.092313 0.000000 6 C 2.498392 2.789835 3.496092 1.501462 2.194132 7 H 3.148415 3.452573 4.080226 2.138578 2.592021 8 H 2.645468 2.480029 3.724514 2.167210 3.109605 9 C 3.625363 3.995126 4.512586 2.518395 2.769573 10 H 4.028496 4.628829 4.759059 2.765958 2.565141 11 H 4.536780 4.754515 5.494328 3.468223 3.775468 12 C 3.801808 4.056088 4.581259 3.052891 3.378056 13 H 3.819869 3.778699 4.658088 3.378011 3.977709 14 C 4.515703 4.928059 5.072245 3.801856 3.819974 15 H 4.928104 5.520842 5.386111 4.056171 3.778847 16 H 5.072233 5.386046 5.531191 4.581299 4.658189 6 7 8 9 10 6 C 0.000000 7 H 1.112053 0.000000 8 H 1.109925 1.767581 0.000000 9 C 1.537831 2.175070 2.180352 0.000000 10 H 2.180351 2.522010 3.098992 1.109925 0.000000 11 H 2.175070 2.459928 2.522010 1.112053 1.767582 12 C 2.518397 3.468225 2.765961 1.501462 2.167209 13 H 2.769550 3.775454 2.565121 2.194133 3.109603 14 C 3.625387 4.536797 4.028517 2.498392 2.645469 15 H 3.995166 4.754544 4.628861 2.789835 2.480033 16 H 4.512606 5.494342 4.759078 3.496092 3.724515 11 12 13 14 15 11 H 0.000000 12 C 2.138577 0.000000 13 H 2.592044 1.092313 0.000000 14 C 3.148391 1.330818 2.119327 0.000000 15 H 3.452533 2.131339 3.101457 1.079336 0.000000 16 H 4.080207 2.123465 2.495319 1.079916 1.798971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.86D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.250873 -0.951591 -0.177188 2 1 0 2.471106 -0.864121 -1.230189 3 1 0 2.750591 -1.788544 0.287581 4 6 0 1.446938 -0.124176 0.486251 5 1 0 1.244003 -0.252794 1.551813 6 6 0 0.755097 1.049307 -0.145161 7 1 0 1.204639 1.987265 0.248297 8 1 0 0.927484 1.076924 -1.241269 9 6 0 -0.755084 1.049304 0.145142 10 1 0 -0.927470 1.076943 1.241249 11 1 0 -1.204635 1.987249 -0.248337 12 6 0 -1.446918 -0.124198 -0.486243 13 1 0 -1.243934 -0.252877 -1.551788 14 6 0 -2.250903 -0.951561 0.177200 15 1 0 -2.471186 -0.864031 1.230186 16 1 0 -2.750618 -1.788527 -0.287550 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9377289 2.1136947 1.7560384 Leave Link 202 at Sun Oct 4 19:19:53 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= 103.366151045 ECS= 2.823980471 EG= 0.286506660 EHC= 0.000481288 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.477119464 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 138.4760630018 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 19:19:53 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 19:19:53 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 19:19:53 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_gauche2.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 0.002065 -0.000000 Ang= -0.24 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:53 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= 0.330621802162057E-01 DIIS: error= 3.13D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.330621802162057E-01 IErMin= 1 ErrMin= 3.13D-03 ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-04 BMatP= 3.93D-04 IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.29D-03 MaxDP=1.08D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.312520642674201E-01 Delta-E= -0.001810115949 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.312520642674201E-01 IErMin= 2 ErrMin= 1.56D-03 ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 3.93D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Coeff-Com: -0.880D+00 0.188D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.866D+00 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.26D-03 MaxDP=1.07D-02 DE=-1.81D-03 OVMax= 1.13D-02 Cycle 3 Pass 1 IDiag 3: E= 0.306001813966077E-01 Delta-E= -0.000651882871 Rises=F Damp=F DIIS: error= 2.00D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.306001813966077E-01 IErMin= 3 ErrMin= 2.00D-04 ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-06 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03 Coeff-Com: 0.518D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.517D+00-0.119D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.15D-04 MaxDP=1.53D-03 DE=-6.52D-04 OVMax= 2.40D-03 Cycle 4 Pass 1 IDiag 3: E= 0.305842766283320E-01 Delta-E= -0.000015904768 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.305842766283320E-01 IErMin= 4 ErrMin= 2.05D-05 ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 2.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D+00 0.550D+00-0.815D+00 0.150D+01 Coeff: -0.238D+00 0.550D+00-0.815D+00 0.150D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=1.08D-04 DE=-1.59D-05 OVMax= 2.65D-04 Cycle 5 Pass 1 IDiag 3: E= 0.305840231237369E-01 Delta-E= -0.000000253505 Rises=F Damp=F DIIS: error= 6.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.305840231237369E-01 IErMin= 5 ErrMin= 6.58D-06 ErrMax= 6.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+00-0.231D+00 0.346D+00-0.832D+00 0.162D+01 Coeff: 0.100D+00-0.231D+00 0.346D+00-0.832D+00 0.162D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.27D-06 MaxDP=4.69D-05 DE=-2.54D-07 OVMax= 1.11D-04 Cycle 6 Pass 1 IDiag 3: E= 0.305839977447420E-01 Delta-E= -0.000000025379 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.305839977447420E-01 IErMin= 6 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 3.07D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.668D-01-0.100D+00 0.262D+00-0.687D+00 0.149D+01 Coeff: -0.290D-01 0.668D-01-0.100D+00 0.262D+00-0.687D+00 0.149D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.92D-06 MaxDP=1.00D-05 DE=-2.54D-08 OVMax= 2.48D-05 Cycle 7 Pass 1 IDiag 3: E= 0.305839964135259E-01 Delta-E= -0.000000001331 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.305839964135259E-01 IErMin= 7 ErrMin= 3.22D-07 ErrMax= 3.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-12 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-02-0.817D-02 0.123D-01-0.381D-01 0.142D+00-0.540D+00 Coeff-Com: 0.143D+01 Coeff: 0.355D-02-0.817D-02 0.123D-01-0.381D-01 0.142D+00-0.540D+00 Coeff: 0.143D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=1.80D-06 DE=-1.33D-09 OVMax= 3.89D-06 Cycle 8 Pass 1 IDiag 3: E= 0.305839963523624E-01 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.305839963523624E-01 IErMin= 8 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-13 BMatP= 9.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.510D-03-0.786D-03 0.462D-02-0.287D-01 0.149D+00 Coeff-Com: -0.538D+00 0.141D+01 Coeff: -0.225D-03 0.510D-03-0.786D-03 0.462D-02-0.287D-01 0.149D+00 Coeff: -0.538D+00 0.141D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=7.22D-08 MaxDP=5.27D-07 DE=-6.12D-11 OVMax= 5.11D-07 Cycle 9 Pass 1 IDiag 3: E= 0.305839963495771E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.305839963495771E-01 IErMin= 9 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-14 BMatP= 4.59D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.547D-04-0.122D-03 0.200D-03-0.204D-02 0.152D-01-0.858D-01 Coeff-Com: 0.333D+00-0.113D+01 0.187D+01 Coeff: 0.547D-04-0.122D-03 0.200D-03-0.204D-02 0.152D-01-0.858D-01 Coeff: 0.333D+00-0.113D+01 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.59D-08 MaxDP=3.30D-07 DE=-2.79D-12 OVMax= 3.09D-07 Cycle 10 Pass 1 IDiag 3: E= 0.305839963489802E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.305839963489802E-01 IErMin=10 ErrMin= 8.18D-09 ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-15 BMatP= 6.36D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-04-0.504D-04 0.674D-04 0.512D-03-0.588D-02 0.368D-01 Coeff-Com: -0.149D+00 0.544D+00-0.111D+01 0.168D+01 Coeff: 0.210D-04-0.504D-04 0.674D-04 0.512D-03-0.588D-02 0.368D-01 Coeff: -0.149D+00 0.544D+00-0.111D+01 0.168D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.06D-07 DE=-5.97D-13 OVMax= 1.08D-07 Cycle 11 Pass 1 IDiag 3: E= 0.305839963490371E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.99D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.305839963489802E-01 IErMin=11 ErrMin= 1.99D-09 ErrMax= 1.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-16 BMatP= 4.53D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-05 0.921D-05-0.107D-04-0.261D-03 0.264D-02-0.162D-01 Coeff-Com: 0.652D-01-0.237D+00 0.507D+00-0.957D+00 0.164D+01 Coeff: -0.360D-05 0.921D-05-0.107D-04-0.261D-03 0.264D-02-0.162D-01 Coeff: 0.652D-01-0.237D+00 0.507D+00-0.957D+00 0.164D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=2.01D-08 DE= 5.68D-14 OVMax= 2.23D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.305839963490E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0006 KE=-5.055946517936D+01 PE=-2.053656795861D+02 EE= 1.174796657600D+02 Leave Link 502 at Sun Oct 4 19:19:53 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 19:19:53 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 19:19:53 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 19:19:53 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.85212925D-06 3.21574766D-01-3.49994353D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630117 -0.000380933 -0.000134916 2 1 0.000016618 -0.000024377 -0.000072884 3 1 0.000032530 -0.000008875 -0.000018522 4 6 -0.000511827 0.000704495 0.000269845 5 1 -0.000165549 -0.000114827 -0.000397471 6 6 -0.000164262 0.000632330 -0.000126755 7 1 -0.000061215 -0.000578719 -0.000294704 8 1 -0.000059237 -0.000229111 0.000597285 9 6 0.000164252 0.000632391 0.000126738 10 1 0.000059211 -0.000229116 -0.000597291 11 1 0.000061256 -0.000578737 0.000294726 12 6 0.000511873 0.000704453 -0.000269867 13 1 0.000165500 -0.000114798 0.000397509 14 6 -0.000630135 -0.000380951 0.000134905 15 1 -0.000016612 -0.000024373 0.000072869 16 1 -0.000032519 -0.000008853 0.000018532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704495 RMS 0.000346345 Leave Link 716 at Sun Oct 4 19:19:53 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 0.000777969 RMS 0.000241225 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 = .24123D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-04 DEPred=-8.84D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 7.5731D-01 4.1669D-01 Trust test= 1.33D+00 RLast= 1.39D-01 DXMaxT set to 4.50D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00266 0.00656 0.01757 0.01758 Eigenvalues --- 0.03200 0.03204 0.03204 0.03205 0.04038 Eigenvalues --- 0.04046 0.05364 0.05366 0.09072 0.09283 Eigenvalues --- 0.12800 0.12858 0.14974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16187 0.21855 0.21876 Eigenvalues --- 0.22000 0.22486 0.27071 0.31522 0.33183 Eigenvalues --- 0.35167 0.35324 0.35404 0.36198 0.36381 Eigenvalues --- 0.36656 0.36720 0.36818 0.36896 0.37702 Eigenvalues --- 0.63025 0.93565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.15347943D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.18D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2428948840D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 4.33D-03 Info= 0 Equed=N FErr= 7.76D-15 BErr= 4.48D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.47861 -1.47861 Iteration 1 RMS(Cart)= 0.05406798 RMS(Int)= 0.00093356 Iteration 2 RMS(Cart)= 0.00136750 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00001320 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 4.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03965 0.00007 -0.00060 0.00056 -0.00004 2.03960 R2 2.04075 0.00001 0.00174 -0.00092 0.00082 2.04156 R3 2.51488 0.00078 -0.00566 0.00373 -0.00193 2.51295 R4 2.06417 -0.00035 0.00083 -0.00103 -0.00019 2.06398 R5 2.83735 -0.00028 0.00190 -0.00402 -0.00212 2.83523 R6 2.10148 -0.00062 0.00717 -0.00490 0.00227 2.10375 R7 2.09745 -0.00061 0.00536 -0.00376 0.00160 2.09906 R8 2.90608 -0.00024 -0.00916 0.00388 -0.00528 2.90079 R9 2.09745 -0.00061 0.00536 -0.00376 0.00160 2.09906 R10 2.10148 -0.00062 0.00717 -0.00490 0.00227 2.10375 R11 2.83735 -0.00028 0.00190 -0.00402 -0.00212 2.83523 R12 2.06417 -0.00035 0.00083 -0.00103 -0.00019 2.06398 R13 2.51488 0.00078 -0.00566 0.00373 -0.00193 2.51295 R14 2.03965 0.00007 -0.00060 0.00056 -0.00004 2.03960 R15 2.04075 0.00001 0.00174 -0.00092 0.00082 2.04156 A1 1.96954 -0.00004 -0.01551 0.00757 -0.00794 1.96160 A2 2.16426 0.00001 0.00800 -0.00374 0.00426 2.16851 A3 2.14938 0.00003 0.00751 -0.00383 0.00368 2.15306 A4 2.12390 -0.00011 -0.00070 0.00088 0.00018 2.12408 A5 2.15872 0.00023 -0.00117 0.00068 -0.00050 2.15822 A6 2.00056 -0.00012 0.00187 -0.00155 0.00031 2.00087 A7 1.90091 -0.00010 0.00006 -0.00170 -0.00169 1.89922 A8 1.94247 -0.00022 0.00256 -0.00365 -0.00113 1.94134 A9 1.95315 0.00019 0.00858 -0.00428 0.00426 1.95741 A10 1.83966 0.00003 -0.01694 0.00934 -0.00760 1.83206 A11 1.90730 -0.00000 0.00380 -0.00060 0.00318 1.91048 A12 1.91659 0.00010 0.00061 0.00170 0.00228 1.91888 A13 1.91659 0.00010 0.00061 0.00170 0.00228 1.91888 A14 1.90730 -0.00000 0.00379 -0.00060 0.00318 1.91048 A15 1.95315 0.00019 0.00858 -0.00428 0.00426 1.95741 A16 1.83966 0.00003 -0.01694 0.00934 -0.00760 1.83206 A17 1.94247 -0.00022 0.00256 -0.00365 -0.00113 1.94134 A18 1.90091 -0.00010 0.00006 -0.00170 -0.00169 1.89922 A19 2.00056 -0.00012 0.00187 -0.00155 0.00031 2.00087 A20 2.15872 0.00023 -0.00117 0.00068 -0.00050 2.15822 A21 2.12390 -0.00011 -0.00070 0.00088 0.00018 2.12408 A22 2.16426 0.00001 0.00800 -0.00374 0.00426 2.16851 A23 2.14938 0.00003 0.00751 -0.00383 0.00368 2.15306 A24 1.96954 -0.00004 -0.01551 0.00757 -0.00794 1.96160 D1 3.13294 -0.00001 -0.00024 -0.00064 -0.00088 3.13206 D2 -0.01315 -0.00001 -0.00271 0.00075 -0.00196 -0.01510 D3 -0.00450 -0.00001 -0.00108 0.00009 -0.00099 -0.00549 D4 3.13259 -0.00002 -0.00355 0.00148 -0.00206 3.13053 D5 -1.93012 0.00023 0.06754 -0.00225 0.06528 -1.86484 D6 0.09065 0.00009 0.04844 0.00599 0.05443 0.14508 D7 2.24244 0.00019 0.05730 0.00239 0.05970 2.30213 D8 1.20727 0.00023 0.06522 -0.00094 0.06427 1.27154 D9 -3.05515 0.00008 0.04612 0.00730 0.05342 -3.00173 D10 -0.90337 0.00018 0.05499 0.00370 0.05869 -0.84468 D11 1.02818 -0.00002 0.01302 -0.00108 0.01194 1.04012 D12 3.03811 0.00007 -0.00483 0.01072 0.00588 3.04399 D13 -1.13816 0.00006 0.00327 0.00541 0.00869 -1.12947 D14 -1.07874 -0.00001 0.00492 0.00423 0.00914 -1.06961 D15 0.93118 0.00007 -0.01293 0.01603 0.00308 0.93426 D16 3.03811 0.00007 -0.00483 0.01072 0.00588 3.04399 D17 -3.08867 -0.00010 0.02276 -0.00758 0.01520 -3.07347 D18 -1.07874 -0.00001 0.00492 0.00423 0.00914 -1.06961 D19 1.02818 -0.00002 0.01302 -0.00108 0.01194 1.04012 D20 -0.90330 0.00018 0.05498 0.00370 0.05868 -0.84462 D21 2.24250 0.00019 0.05729 0.00239 0.05969 2.30219 D22 -3.05509 0.00008 0.04612 0.00730 0.05342 -3.00167 D23 0.09072 0.00009 0.04843 0.00599 0.05443 0.14514 D24 1.20733 0.00023 0.06522 -0.00094 0.06427 1.27160 D25 -1.93005 0.00023 0.06753 -0.00225 0.06527 -1.86478 D26 -0.01315 -0.00001 -0.00271 0.00075 -0.00196 -0.01511 D27 3.13259 -0.00002 -0.00355 0.00148 -0.00206 3.13053 D28 3.13294 -0.00001 -0.00024 -0.00064 -0.00088 3.13206 D29 -0.00450 -0.00001 -0.00108 0.00009 -0.00099 -0.00549 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.172991 0.001800 NO RMS Displacement 0.053785 0.001200 NO Predicted change in Energy=-6.006929D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:53 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 2.300718 -0.926809 -0.216990 2 1 0 2.546220 -0.802857 -1.260676 3 1 0 2.815176 -1.765041 0.230063 4 6 0 1.458300 -0.144737 0.451631 5 1 0 1.233057 -0.313669 1.506927 6 6 0 0.750903 1.029097 -0.158880 7 1 0 1.211632 1.966293 0.226776 8 1 0 0.905566 1.064642 -1.258257 9 6 0 -0.750887 1.029098 0.158861 10 1 0 -0.905549 1.064667 1.258238 11 1 0 -1.211619 1.966284 -0.226815 12 6 0 -1.458283 -0.144750 -0.451622 13 1 0 -1.232998 -0.313740 -1.506900 14 6 0 -2.300751 -0.926768 0.217001 15 1 0 -2.546296 -0.802758 1.260669 16 1 0 -2.815209 -1.765010 -0.230033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079312 0.000000 3 H 1.080350 1.794557 0.000000 4 C 1.329797 2.132764 2.124992 0.000000 5 H 2.118427 3.102149 2.497992 1.092211 0.000000 6 C 2.496172 2.791625 3.495669 1.500340 2.193264 7 H 3.122992 3.414942 4.061307 2.137253 2.614856 8 H 2.645102 2.485820 3.724085 2.166063 3.106966 9 C 3.644054 4.030143 4.530903 2.518751 2.748879 10 H 4.052460 4.663398 4.786250 2.775078 2.556422 11 H 4.550451 4.781042 5.508775 3.470615 3.765699 12 C 3.846656 4.138082 4.620876 3.053248 3.332831 13 H 3.811414 3.818684 4.637998 3.332790 3.894173 14 C 4.621890 5.068728 5.184166 3.846698 3.811508 15 H 5.068768 5.682508 5.543782 4.138154 3.818816 16 H 5.184155 5.543724 5.649152 4.620912 4.638090 6 7 8 9 10 6 C 0.000000 7 H 1.113256 0.000000 8 H 1.110772 1.764079 0.000000 9 C 1.535035 2.175874 2.180212 0.000000 10 H 2.180211 2.521765 3.100465 1.110772 0.000000 11 H 2.175874 2.465338 2.521766 1.113256 1.764079 12 C 2.518753 3.470616 2.775081 1.500339 2.166062 13 H 2.748860 3.765687 2.556407 2.193264 3.106963 14 C 3.644075 4.550465 4.052476 2.496171 2.645104 15 H 4.030177 4.781067 4.663424 2.791625 2.485826 16 H 4.530921 5.508788 4.786265 3.495669 3.724087 11 12 13 14 15 11 H 0.000000 12 C 2.137252 0.000000 13 H 2.614878 1.092211 0.000000 14 C 3.122969 1.329797 2.118427 0.000000 15 H 3.414904 2.132765 3.102149 1.079312 0.000000 16 H 4.061289 2.124992 2.497992 1.080350 1.794557 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 2.305027 -0.922227 -0.165091 2 1 0 2.573984 -0.798274 -1.202980 3 1 0 2.809284 -1.760457 0.293441 4 6 0 1.447754 -0.140158 0.484377 5 1 0 1.198789 -0.309090 1.534330 6 6 0 0.754289 1.033673 -0.141919 7 1 0 1.206208 1.970871 0.254020 8 1 0 0.933686 1.069219 -1.237532 9 6 0 -0.754279 1.033669 0.141901 10 1 0 -0.933675 1.069239 1.237513 11 1 0 -1.206207 1.970854 -0.254060 12 6 0 -1.447736 -0.140181 -0.484367 13 1 0 -1.198728 -0.309171 -1.534301 14 6 0 -2.305053 -0.922202 0.165102 15 1 0 -2.574053 -0.798193 1.202972 16 1 0 -2.809304 -1.760446 -0.293411 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1501999 2.0531791 1.7263915 Leave Link 202 at Sun Oct 4 19:19:53 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= 103.209373738 ECS= 2.826030949 EG= 0.286853504 EHC= 0.000481572 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.322739763 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 138.3216833001 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 19:19:53 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 19:19:53 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 19:19:53 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_gauche2.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000000 0.003289 -0.000001 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 19:19:54 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= 0.360269501632615E-01 DIIS: error= 4.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.360269501632615E-01 IErMin= 1 ErrMin= 4.36D-03 ErrMax= 4.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-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=1.93D-03 MaxDP=1.63D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.320116758758786E-01 Delta-E= -0.004015274287 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.320116758758786E-01 IErMin= 2 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 8.58D-04 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.903D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.883D+00 0.188D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=1.64D-02 DE=-4.02D-03 OVMax= 1.75D-02 Cycle 3 Pass 1 IDiag 3: E= 0.305289761821257E-01 Delta-E= -0.001482699694 Rises=F Damp=F DIIS: error= 2.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.305289761821257E-01 IErMin= 3 ErrMin= 2.98D-04 ErrMax= 2.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-06 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.98D-03 Coeff-Com: 0.525D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.524D+00-0.119D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.23D-04 MaxDP=2.15D-03 DE=-1.48D-03 OVMax= 3.54D-03 Cycle 4 Pass 1 IDiag 3: E= 0.304933301317476E-01 Delta-E= -0.000035646050 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.304933301317476E-01 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 5.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D+00 0.565D+00-0.838D+00 0.152D+01 Coeff: -0.248D+00 0.565D+00-0.838D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.88D-05 MaxDP=1.75D-04 DE=-3.56D-05 OVMax= 5.03D-04 Cycle 5 Pass 1 IDiag 3: E= 0.304926226791054E-01 Delta-E= -0.000000707453 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.304926226791054E-01 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.895D-01-0.204D+00 0.308D+00-0.763D+00 0.157D+01 Coeff: 0.895D-01-0.204D+00 0.308D+00-0.763D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=7.99D-05 DE=-7.07D-07 OVMax= 1.92D-04 Cycle 6 Pass 1 IDiag 3: E= 0.304925536657379E-01 Delta-E= -0.000000069013 Rises=F Damp=F DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.304925536657379E-01 IErMin= 6 ErrMin= 2.39D-06 ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-10 BMatP= 8.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.134D-01 0.306D-01-0.471D-01 0.146D+00-0.513D+00 0.140D+01 Coeff: -0.134D-01 0.306D-01-0.471D-01 0.146D+00-0.513D+00 0.140D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=1.93D-05 DE=-6.90D-08 OVMax= 4.24D-05 Cycle 7 Pass 1 IDiag 3: E= 0.304925501490061E-01 Delta-E= -0.000000003517 Rises=F Damp=F DIIS: error= 5.50D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.304925501490061E-01 IErMin= 7 ErrMin= 5.50D-07 ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 4.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.964D-03-0.220D-02 0.388D-02-0.226D-01 0.141D+00-0.612D+00 Coeff-Com: 0.149D+01 Coeff: 0.964D-03-0.220D-02 0.388D-02-0.226D-01 0.141D+00-0.612D+00 Coeff: 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=3.48D-06 DE=-3.52D-09 OVMax= 6.75D-06 Cycle 8 Pass 1 IDiag 3: E= 0.304925499916067E-01 Delta-E= -0.000000000157 Rises=F Damp=F DIIS: error= 9.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.304925499916067E-01 IErMin= 8 ErrMin= 9.34D-08 ErrMax= 9.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-13 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-04-0.562D-04-0.922D-04 0.394D-02-0.344D-01 0.170D+00 Coeff-Com: -0.519D+00 0.138D+01 Coeff: 0.246D-04-0.562D-04-0.922D-04 0.394D-02-0.344D-01 0.170D+00 Coeff: -0.519D+00 0.138D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.15D-08 MaxDP=6.10D-07 DE=-1.57D-10 OVMax= 6.24D-07 Cycle 9 Pass 1 IDiag 3: E= 0.304925499870023E-01 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.304925499870023E-01 IErMin= 9 ErrMin= 3.84D-08 ErrMax= 3.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-14 BMatP= 8.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-04-0.394D-04 0.168D-03-0.258D-02 0.208D-01-0.101D+00 Coeff-Com: 0.314D+00-0.968D+00 0.174D+01 Coeff: 0.171D-04-0.394D-04 0.168D-03-0.258D-02 0.208D-01-0.101D+00 Coeff: 0.314D+00-0.968D+00 0.174D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=3.07D-07 DE=-4.60D-12 OVMax= 2.44D-07 Cycle 10 Pass 1 IDiag 3: E= 0.304925499864908E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.21D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.304925499864908E-01 IErMin=10 ErrMin= 1.21D-08 ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-15 BMatP= 7.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04-0.270D-04-0.966D-05 0.103D-02-0.923D-02 0.464D-01 Coeff-Com: -0.147D+00 0.472D+00-0.109D+01 0.173D+01 Coeff: 0.119D-04-0.270D-04-0.966D-05 0.103D-02-0.923D-02 0.464D-01 Coeff: -0.147D+00 0.472D+00-0.109D+01 0.173D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=1.35D-07 DE=-5.12D-13 OVMax= 1.24D-07 Cycle 11 Pass 1 IDiag 3: E= 0.304925499864339E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.71D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.304925499864339E-01 IErMin=11 ErrMin= 2.71D-09 ErrMax= 2.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-16 BMatP= 7.01D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-05 0.436D-05 0.214D-04-0.617D-03 0.527D-02-0.262D-01 Coeff-Com: 0.824D-01-0.263D+00 0.631D+00-0.119D+01 0.176D+01 Coeff: -0.194D-05 0.436D-05 0.214D-04-0.617D-03 0.527D-02-0.262D-01 Coeff: 0.824D-01-0.263D+00 0.631D+00-0.119D+01 0.176D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.47D-09 MaxDP=2.87D-08 DE=-5.68D-14 OVMax= 3.51D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.304925499864E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0006 KE=-5.056483649404D+01 PE=-2.050445072517D+02 EE= 1.173181529956D+02 Leave Link 502 at Sun Oct 4 19:19:54 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 19:19:54 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 19:19:54 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 19:19:54 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 3.36258124D-06 3.23039944D-01-3.20009923D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001914335 -0.001686550 -0.000965227 2 1 -0.000222221 0.000359133 -0.000152055 3 1 -0.000232953 0.000187421 0.000325313 4 6 -0.001094316 0.000781995 0.001049237 5 1 -0.000114838 -0.000143333 -0.000212283 6 6 0.001074493 0.001799290 -0.001084209 7 1 -0.000441378 -0.000859004 -0.000073941 8 1 -0.000359465 -0.000438979 0.000720902 9 6 -0.001074538 0.001799446 0.001084145 10 1 0.000359444 -0.000439000 -0.000720895 11 1 0.000441432 -0.000859069 0.000073980 12 6 0.001094386 0.000781896 -0.001049255 13 1 0.000114814 -0.000143314 0.000212334 14 6 -0.001914438 -0.001686531 0.000965209 15 1 0.000222252 0.000359146 0.000152048 16 1 0.000232992 0.000187453 -0.000325304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001914438 RMS 0.000870202 Leave Link 716 at Sun Oct 4 19:19:54 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 0.001993020 RMS 0.000451396 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 = .45140D-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= -9.14D-05 DEPred=-6.01D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 7.5731D-01 6.2735D-01 Trust test= 1.52D+00 RLast= 2.09D-01 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.00235 0.00656 0.01757 0.01758 Eigenvalues --- 0.03201 0.03204 0.03204 0.03206 0.03994 Eigenvalues --- 0.03997 0.05339 0.05973 0.09344 0.09516 Eigenvalues --- 0.12838 0.12841 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16230 0.17608 0.21863 0.21864 Eigenvalues --- 0.22000 0.22200 0.28556 0.31522 0.34225 Eigenvalues --- 0.35167 0.35362 0.35404 0.35470 0.36381 Eigenvalues --- 0.36538 0.36656 0.36818 0.36982 0.37144 Eigenvalues --- 0.63025 1.08598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.49948409D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -9.14D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4193979805D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 6.90D-06 Info= 0 Equed=N FErr= 1.07D-11 BErr= 6.14D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.83144 -1.76348 -0.06796 Iteration 1 RMS(Cart)= 0.10048673 RMS(Int)= 0.00329610 Iteration 2 RMS(Cart)= 0.00481082 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00001604 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 ITry= 1 IFail=0 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 6.27D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03960 0.00014 -0.00011 0.00004 -0.00007 2.03954 R2 2.04156 -0.00012 0.00158 -0.00091 0.00067 2.04224 R3 2.51295 0.00199 -0.00380 0.00219 -0.00161 2.51135 R4 2.06398 -0.00016 -0.00032 0.00002 -0.00030 2.06368 R5 2.83523 0.00053 -0.00380 0.00421 0.00041 2.83565 R6 2.10375 -0.00093 0.00449 -0.00263 0.00186 2.10561 R7 2.09906 -0.00078 0.00318 -0.00198 0.00120 2.10025 R8 2.90079 0.00059 -0.01010 0.00526 -0.00484 2.89595 R9 2.09906 -0.00078 0.00318 -0.00198 0.00120 2.10025 R10 2.10375 -0.00093 0.00449 -0.00263 0.00186 2.10561 R11 2.83523 0.00053 -0.00380 0.00421 0.00041 2.83565 R12 2.06398 -0.00016 -0.00032 0.00002 -0.00030 2.06368 R13 2.51295 0.00199 -0.00380 0.00219 -0.00161 2.51135 R14 2.03960 0.00014 -0.00011 0.00004 -0.00007 2.03954 R15 2.04156 -0.00012 0.00158 -0.00091 0.00067 2.04224 A1 1.96160 0.00058 -0.01525 0.00740 -0.00785 1.95375 A2 2.16851 -0.00029 0.00816 -0.00382 0.00434 2.17286 A3 2.15306 -0.00029 0.00709 -0.00358 0.00351 2.15657 A4 2.12408 -0.00018 0.00030 -0.00157 -0.00127 2.12281 A5 2.15822 0.00028 -0.00096 0.00086 -0.00010 2.15812 A6 2.00087 -0.00009 0.00066 0.00070 0.00136 2.00223 A7 1.89922 0.00000 -0.00309 0.00075 -0.00239 1.89683 A8 1.94134 -0.00011 -0.00195 0.00057 -0.00142 1.93992 A9 1.95741 0.00006 0.00819 -0.00188 0.00628 1.96369 A10 1.83206 0.00024 -0.01470 0.00655 -0.00816 1.82390 A11 1.91048 -0.00016 0.00600 -0.00325 0.00274 1.91322 A12 1.91888 -0.00003 0.00421 -0.00225 0.00196 1.92083 A13 1.91888 -0.00003 0.00421 -0.00225 0.00196 1.92083 A14 1.91048 -0.00016 0.00600 -0.00325 0.00274 1.91322 A15 1.95741 0.00006 0.00819 -0.00188 0.00628 1.96369 A16 1.83206 0.00024 -0.01470 0.00655 -0.00816 1.82390 A17 1.94134 -0.00011 -0.00195 0.00057 -0.00142 1.93992 A18 1.89922 0.00000 -0.00309 0.00075 -0.00239 1.89683 A19 2.00087 -0.00009 0.00066 0.00070 0.00136 2.00223 A20 2.15822 0.00028 -0.00096 0.00086 -0.00010 2.15812 A21 2.12408 -0.00018 0.00030 -0.00157 -0.00127 2.12281 A22 2.16851 -0.00029 0.00817 -0.00382 0.00434 2.17286 A23 2.15306 -0.00029 0.00709 -0.00358 0.00351 2.15657 A24 1.96160 0.00058 -0.01525 0.00740 -0.00785 1.95375 D1 3.13206 0.00001 -0.00162 0.00158 -0.00004 3.13202 D2 -0.01510 0.00000 -0.00371 0.00055 -0.00316 -0.01826 D3 -0.00549 -0.00001 -0.00186 0.00048 -0.00138 -0.00687 D4 3.13053 -0.00002 -0.00394 -0.00055 -0.00450 3.12603 D5 -1.86484 0.00003 0.12266 -0.00335 0.11929 -1.74554 D6 0.14508 0.00026 0.10192 0.00533 0.10726 0.25234 D7 2.30213 0.00019 0.11197 0.00143 0.11340 2.41554 D8 1.27154 0.00001 0.12071 -0.00433 0.11636 1.38790 D9 -3.00173 0.00025 0.09996 0.00436 0.10433 -2.89739 D10 -0.84468 0.00017 0.11001 0.00046 0.11048 -0.73420 D11 1.04012 -0.00007 0.02247 0.00085 0.02334 1.06346 D12 3.04399 0.00012 0.01055 0.00563 0.01617 3.06016 D13 -1.12947 0.00005 0.01607 0.00312 0.01919 -1.11028 D14 -1.06961 0.00000 0.01696 0.00336 0.02032 -1.04929 D15 0.93426 0.00018 0.00504 0.00814 0.01315 0.94741 D16 3.04399 0.00012 0.01055 0.00563 0.01617 3.06016 D17 -3.07347 -0.00018 0.02888 -0.00143 0.02748 -3.04599 D18 -1.06961 0.00000 0.01696 0.00336 0.02032 -1.04929 D19 1.04012 -0.00007 0.02247 0.00085 0.02334 1.06346 D20 -0.84462 0.00017 0.11000 0.00046 0.11047 -0.73415 D21 2.30219 0.00019 0.11195 0.00143 0.11339 2.41558 D22 -3.00167 0.00025 0.09995 0.00436 0.10432 -2.89735 D23 0.14514 0.00026 0.10190 0.00533 0.10725 0.25239 D24 1.27160 0.00001 0.12070 -0.00433 0.11635 1.38795 D25 -1.86478 0.00003 0.12265 -0.00335 0.11928 -1.74550 D26 -0.01511 0.00000 -0.00371 0.00055 -0.00315 -0.01826 D27 3.13053 -0.00002 -0.00394 -0.00056 -0.00450 3.12603 D28 3.13206 0.00001 -0.00162 0.00158 -0.00004 3.13202 D29 -0.00549 -0.00001 -0.00186 0.00048 -0.00138 -0.00687 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.304850 0.001800 NO RMS Displacement 0.099335 0.001200 NO Predicted change in Energy=-8.527352D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:54 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 2.394130 -0.875341 -0.233094 2 1 0 2.707540 -0.676755 -1.246592 3 1 0 2.922350 -1.714979 0.195763 4 6 0 1.468419 -0.179241 0.418524 5 1 0 1.180675 -0.427053 1.442425 6 6 0 0.747557 0.998805 -0.168197 7 1 0 1.217659 1.932790 0.216786 8 1 0 0.890500 1.048679 -1.269243 9 6 0 -0.747542 0.998809 0.168178 10 1 0 -0.890486 1.048710 1.269222 11 1 0 -1.217644 1.932786 -0.216827 12 6 0 -1.468408 -0.179250 -0.418513 13 1 0 -1.180633 -0.427116 -1.442393 14 6 0 -2.394157 -0.875299 0.233104 15 1 0 -2.707600 -0.676658 1.246581 16 1 0 -2.922378 -1.714947 -0.195732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079277 0.000000 3 H 1.080706 1.790095 0.000000 4 C 1.328947 2.134373 2.126505 0.000000 5 H 2.116790 3.102334 2.499269 1.092053 0.000000 6 C 2.495564 2.794991 3.496686 1.500559 2.194257 7 H 3.077674 3.342296 4.026491 2.136412 2.659402 8 H 2.652614 2.505847 3.729941 2.165718 3.100827 9 C 3.680158 4.092271 4.564374 2.522095 2.715661 10 H 4.092387 4.717239 4.829908 2.792130 2.549036 11 H 4.575014 4.824644 5.533170 3.475524 3.751519 12 C 3.929138 4.286230 4.691966 3.053782 3.246866 13 H 3.800295 3.901095 4.601805 3.246834 3.727995 14 C 4.810929 5.315659 5.382536 3.929169 3.800369 15 H 5.315690 5.961514 5.820537 4.286285 3.901197 16 H 5.382527 5.820492 5.857825 4.691993 4.601877 6 7 8 9 10 6 C 0.000000 7 H 1.114242 0.000000 8 H 1.111406 1.759820 0.000000 9 C 1.532471 2.176396 2.179874 0.000000 10 H 2.179873 2.516644 3.100922 1.111406 0.000000 11 H 2.176396 2.473605 2.516644 1.114242 1.759820 12 C 2.522096 3.475525 2.792132 1.500559 2.165717 13 H 2.715648 3.751511 2.549029 2.194258 3.100823 14 C 3.680173 4.575024 4.092397 2.495563 2.652617 15 H 4.092295 4.824661 4.717254 2.794990 2.505855 16 H 4.564387 5.533178 4.829917 3.496686 3.729943 11 12 13 14 15 11 H 0.000000 12 C 2.136412 0.000000 13 H 2.659421 1.092053 0.000000 14 C 3.077655 1.328947 2.116789 0.000000 15 H 3.342264 2.134374 3.102334 1.079277 0.000000 16 H 4.026477 2.126506 2.499269 1.080706 1.790095 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= 2.12D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401195 -0.867858 -0.143098 2 1 0 2.752412 -0.669269 -1.144122 3 1 0 2.912955 -1.707494 0.305276 4 6 0 1.451682 -0.171764 0.473327 5 1 0 1.125723 -0.419579 1.485710 6 6 0 0.753337 1.006280 -0.140027 7 1 0 1.208658 1.940266 0.262325 8 1 0 0.937494 1.056156 -1.234934 9 6 0 -0.753331 1.006276 0.140011 10 1 0 -0.937488 1.056174 1.234917 11 1 0 -1.208660 1.940251 -0.262361 12 6 0 -1.451669 -0.171786 -0.473317 13 1 0 -1.125677 -0.419650 -1.485677 14 6 0 -2.401213 -0.867841 0.143105 15 1 0 -2.752464 -0.669203 1.144107 16 1 0 -2.912967 -1.707490 -0.305250 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5764647 1.9509175 1.6717196 Leave Link 202 at Sun Oct 4 19:19:54 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= 102.905693478 ECS= 2.826695658 EG= 0.286939836 EHC= 0.000481692 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 106.019810664 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 138.0187542015 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 19:19:54 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 19:19:54 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 19:19:54 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_gauche2.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 -0.000001 0.004917 -0.000001 Ang= -0.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:54 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= 0.495179416805342E-01 DIIS: error= 8.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.495179416805342E-01 IErMin= 1 ErrMin= 8.00D-03 ErrMax= 8.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-03 BMatP= 2.95D-03 IDIUse=3 WtCom= 9.20D-01 WtEn= 8.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.59D-03 MaxDP=3.15D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.356365430143626E-01 Delta-E= -0.013881398666 Rises=F Damp=F DIIS: error= 3.98D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.356365430143626E-01 IErMin= 2 ErrMin= 3.98D-03 ErrMax= 3.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-04 BMatP= 2.95D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.98D-02 Coeff-Com: -0.905D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.869D+00 0.187D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=3.55D-03 MaxDP=3.15D-02 DE=-1.39D-02 OVMax= 3.19D-02 Cycle 3 Pass 1 IDiag 3: E= 0.305088971731777E-01 Delta-E= -0.005127645841 Rises=F Damp=F DIIS: error= 5.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.305088971731777E-01 IErMin= 3 ErrMin= 5.95D-04 ErrMax= 5.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-05 BMatP= 7.38D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.95D-03 Coeff-Com: 0.528D+00-0.121D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.525D+00-0.120D+01 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.26D-04 MaxDP=4.38D-03 DE=-5.13D-03 OVMax= 6.65D-03 Cycle 4 Pass 1 IDiag 3: E= 0.303748217291968E-01 Delta-E= -0.000134075444 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.303748217291968E-01 IErMin= 4 ErrMin= 5.93D-05 ErrMax= 5.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 1.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.202D+00 0.465D+00-0.703D+00 0.144D+01 Coeff: -0.202D+00 0.465D+00-0.703D+00 0.144D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.40D-05 MaxDP=4.14D-04 DE=-1.34D-04 OVMax= 9.61D-04 Cycle 5 Pass 1 IDiag 3: E= 0.303721471651102E-01 Delta-E= -0.000002674564 Rises=F Damp=F DIIS: error= 2.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.303721471651102E-01 IErMin= 5 ErrMin= 2.30D-05 ErrMax= 2.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-08 BMatP= 3.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.469D-01-0.108D+00 0.174D+00-0.632D+00 0.152D+01 Coeff: 0.469D-01-0.108D+00 0.174D+00-0.632D+00 0.152D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=1.78D-04 DE=-2.67D-06 OVMax= 3.99D-04 Cycle 6 Pass 1 IDiag 3: E= 0.303718389554319E-01 Delta-E= -0.000000308210 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.303718389554319E-01 IErMin= 6 ErrMin= 5.42D-06 ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 3.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-02 0.118D-01-0.225D-01 0.156D+00-0.625D+00 0.148D+01 Coeff: -0.509D-02 0.118D-01-0.225D-01 0.156D+00-0.625D+00 0.148D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=4.73D-05 DE=-3.08D-07 OVMax= 9.87D-05 Cycle 7 Pass 1 IDiag 3: E= 0.303718203764447E-01 Delta-E= -0.000000018579 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.303718203764447E-01 IErMin= 7 ErrMin= 1.16D-06 ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-04 0.594D-04 0.169D-02-0.407D-01 0.210D+00-0.667D+00 Coeff-Com: 0.150D+01 Coeff: -0.366D-04 0.594D-04 0.169D-02-0.407D-01 0.210D+00-0.667D+00 Coeff: 0.150D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=7.59D-06 DE=-1.86D-08 OVMax= 1.36D-05 Cycle 8 Pass 1 IDiag 3: E= 0.303718197092735E-01 Delta-E= -0.000000000667 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.303718197092735E-01 IErMin= 8 ErrMin= 2.10D-07 ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-04-0.172D-03-0.250D-03 0.111D-01-0.595D-01 0.199D+00 Coeff-Com: -0.535D+00 0.138D+01 Coeff: 0.774D-04-0.172D-03-0.250D-03 0.111D-01-0.595D-01 0.199D+00 Coeff: -0.535D+00 0.138D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.83D-07 MaxDP=1.34D-06 DE=-6.67D-10 OVMax= 1.19D-06 Cycle 9 Pass 1 IDiag 3: E= 0.303718196907425E-01 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 8.64D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.303718196907425E-01 IErMin= 9 ErrMin= 8.64D-08 ErrMax= 8.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-05-0.648D-05 0.290D-03-0.635D-02 0.325D-01-0.107D+00 Coeff-Com: 0.293D+00-0.910D+00 0.170D+01 Coeff: 0.111D-05-0.648D-05 0.290D-03-0.635D-02 0.325D-01-0.107D+00 Coeff: 0.293D+00-0.910D+00 0.170D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.99D-08 MaxDP=6.92D-07 DE=-1.85D-11 OVMax= 4.90D-07 Cycle 10 Pass 1 IDiag 3: E= 0.303718196884120E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.303718196884120E-01 IErMin=10 ErrMin= 2.55D-08 ErrMax= 2.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.15D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-05-0.988D-05-0.107D-03 0.272D-02-0.141D-01 0.470D-01 Coeff-Com: -0.130D+00 0.429D+00-0.104D+01 0.171D+01 Coeff: 0.503D-05-0.988D-05-0.107D-03 0.272D-02-0.141D-01 0.470D-01 Coeff: -0.130D+00 0.429D+00-0.104D+01 0.171D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=2.73D-07 DE=-2.33D-12 OVMax= 2.38D-07 Cycle 11 Pass 1 IDiag 3: E= 0.303718196881277E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.02D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.303718196881277E-01 IErMin=11 ErrMin= 6.02D-09 ErrMax= 6.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 2.90D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.640D-06-0.235D-05 0.684D-04-0.147D-02 0.757D-02-0.250D-01 Coeff-Com: 0.686D-01-0.225D+00 0.575D+00-0.113D+01 0.173D+01 Coeff: 0.640D-06-0.235D-05 0.684D-04-0.147D-02 0.757D-02-0.250D-01 Coeff: 0.686D-01-0.225D+00 0.575D+00-0.113D+01 0.173D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.88D-09 MaxDP=5.46D-08 DE=-2.84D-13 OVMax= 6.97D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.303718196881E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0006 KE=-5.057231623117D+01 PE=-2.044220611673D+02 EE= 1.170059950167D+02 Leave Link 502 at Sun Oct 4 19:19:54 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 19:19:54 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 19:19:54 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 19:19:54 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.61410408D-06 3.22790481D-01-2.39100014D-06 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003235056 -0.002436256 -0.001794832 2 1 -0.000499066 0.000722578 -0.000221151 3 1 -0.000580572 0.000269877 0.000648627 4 6 -0.002069675 0.001276394 0.001412551 5 1 -0.000175868 -0.000078380 -0.000015505 6 6 0.002366627 0.002097473 -0.001635343 7 1 -0.000751272 -0.001079230 0.000228970 8 1 -0.000584805 -0.000772497 0.000790543 9 6 -0.002366693 0.002097722 0.001635259 10 1 0.000584798 -0.000772528 -0.000790511 11 1 0.000751324 -0.001079333 -0.000228920 12 6 0.002069734 0.001276244 -0.001412580 13 1 0.000175875 -0.000078369 0.000015558 14 6 -0.003235208 -0.002436201 0.001794794 15 1 0.000499117 0.000722600 0.000221159 16 1 0.000580628 0.000269907 -0.000648620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235208 RMS 0.001372943 Leave Link 716 at Sun Oct 4 19:19:55 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 0.002928121 RMS 0.000653581 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 = .65358D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.21D-04 DEPred=-8.53D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.0551D+00 1.1800D+00 Trust test= 1.42D+00 RLast= 3.93D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00234 0.00656 0.01756 0.01758 Eigenvalues --- 0.03204 0.03204 0.03205 0.03207 0.03939 Eigenvalues --- 0.03948 0.05313 0.06087 0.09424 0.09722 Eigenvalues --- 0.12877 0.12888 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16230 0.18227 0.21853 0.21858 Eigenvalues --- 0.22000 0.22419 0.28812 0.31522 0.33677 Eigenvalues --- 0.35167 0.35272 0.35404 0.35541 0.36381 Eigenvalues --- 0.36540 0.36656 0.36818 0.36965 0.37175 Eigenvalues --- 0.63025 1.05592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.55456660D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.21D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4744110892D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 3.02D-06 Info= 0 Equed=N FErr= 5.80D-11 BErr= 7.77D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.60955 -1.06695 -1.48965 0.94706 Iteration 1 RMS(Cart)= 0.15091077 RMS(Int)= 0.00794424 Iteration 2 RMS(Cart)= 0.01152272 RMS(Int)= 0.00003914 Iteration 3 RMS(Cart)= 0.00003752 RMS(Int)= 0.00001425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 1.06D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03954 0.00020 0.00026 -0.00019 0.00007 2.03961 R2 2.04224 -0.00024 0.00042 -0.00070 -0.00029 2.04195 R3 2.51135 0.00293 -0.00001 0.00124 0.00123 2.51257 R4 2.06368 0.00005 -0.00112 0.00093 -0.00019 2.06349 R5 2.83565 0.00016 -0.00170 0.00212 0.00041 2.83606 R6 2.10561 -0.00114 -0.00036 -0.00072 -0.00108 2.10453 R7 2.10025 -0.00089 -0.00064 -0.00065 -0.00129 2.09896 R8 2.89595 0.00105 -0.00479 0.00325 -0.00155 2.89440 R9 2.10025 -0.00089 -0.00064 -0.00065 -0.00129 2.09896 R10 2.10561 -0.00114 -0.00036 -0.00072 -0.00108 2.10453 R11 2.83565 0.00016 -0.00170 0.00212 0.00041 2.83606 R12 2.06368 0.00005 -0.00112 0.00093 -0.00019 2.06349 R13 2.51135 0.00293 -0.00001 0.00124 0.00123 2.51257 R14 2.03954 0.00020 0.00026 -0.00019 0.00007 2.03961 R15 2.04224 -0.00024 0.00042 -0.00070 -0.00029 2.04195 A1 1.95375 0.00120 -0.00701 0.00751 0.00050 1.95425 A2 2.17286 -0.00060 0.00418 -0.00402 0.00016 2.17302 A3 2.15657 -0.00060 0.00284 -0.00349 -0.00065 2.15592 A4 2.12281 0.00003 -0.00150 0.00011 -0.00139 2.12143 A5 2.15812 0.00006 0.00032 -0.00140 -0.00108 2.15703 A6 2.00223 -0.00009 0.00116 0.00129 0.00245 2.00468 A7 1.89683 0.00011 -0.00480 0.00233 -0.00245 1.89438 A8 1.93992 -0.00004 -0.00454 0.00110 -0.00343 1.93649 A9 1.96369 -0.00017 0.00692 -0.00163 0.00533 1.96902 A10 1.82390 0.00047 -0.00641 0.00665 0.00021 1.82411 A11 1.91322 -0.00026 0.00371 -0.00370 0.00004 1.91326 A12 1.92083 -0.00008 0.00400 -0.00414 -0.00011 1.92072 A13 1.92083 -0.00008 0.00400 -0.00414 -0.00011 1.92072 A14 1.91322 -0.00026 0.00371 -0.00370 0.00004 1.91326 A15 1.96369 -0.00017 0.00692 -0.00163 0.00533 1.96902 A16 1.82390 0.00047 -0.00641 0.00665 0.00021 1.82411 A17 1.93992 -0.00004 -0.00454 0.00110 -0.00343 1.93649 A18 1.89683 0.00011 -0.00480 0.00233 -0.00245 1.89438 A19 2.00223 -0.00009 0.00116 0.00129 0.00245 2.00468 A20 2.15812 0.00006 0.00032 -0.00140 -0.00108 2.15703 A21 2.12281 0.00003 -0.00150 0.00011 -0.00139 2.12142 A22 2.17286 -0.00060 0.00418 -0.00402 0.00016 2.17302 A23 2.15657 -0.00060 0.00284 -0.00349 -0.00065 2.15592 A24 1.95375 0.00120 -0.00701 0.00751 0.00050 1.95425 D1 3.13202 0.00001 -0.00039 0.00032 -0.00007 3.13195 D2 -0.01826 0.00002 -0.00441 0.00153 -0.00288 -0.02114 D3 -0.00687 0.00002 -0.00207 0.00097 -0.00110 -0.00797 D4 3.12603 0.00002 -0.00609 0.00217 -0.00391 3.12212 D5 -1.74554 -0.00021 0.18417 -0.00433 0.17982 -1.56572 D6 0.25234 0.00040 0.17115 0.00562 0.17680 0.42914 D7 2.41554 0.00015 0.17822 -0.00021 0.17801 2.59354 D8 1.38790 -0.00020 0.18039 -0.00321 0.17717 1.56507 D9 -2.89739 0.00041 0.16738 0.00674 0.17414 -2.72325 D10 -0.73420 0.00015 0.17444 0.00091 0.17535 -0.55885 D11 1.06346 -0.00016 0.03570 -0.00388 0.03182 1.09528 D12 3.06016 0.00021 0.03231 -0.00028 0.03203 3.09219 D13 -1.11028 0.00007 0.03350 -0.00099 0.03250 -1.07778 D14 -1.04929 -0.00002 0.03451 -0.00316 0.03135 -1.01794 D15 0.94741 0.00036 0.03112 0.00043 0.03156 0.97897 D16 3.06016 0.00021 0.03231 -0.00028 0.03203 3.09219 D17 -3.04599 -0.00039 0.03791 -0.00676 0.03114 -3.01484 D18 -1.04929 -0.00002 0.03451 -0.00316 0.03135 -1.01794 D19 1.06346 -0.00016 0.03571 -0.00388 0.03182 1.09528 D20 -0.73415 0.00015 0.17443 0.00091 0.17533 -0.55882 D21 2.41558 0.00015 0.17820 -0.00021 0.17799 2.59357 D22 -2.89735 0.00041 0.16736 0.00674 0.17412 -2.72322 D23 0.25239 0.00040 0.17113 0.00562 0.17678 0.42917 D24 1.38795 -0.00020 0.18037 -0.00321 0.17715 1.56510 D25 -1.74550 -0.00021 0.18415 -0.00433 0.17981 -1.56569 D26 -0.01826 0.00002 -0.00440 0.00153 -0.00288 -0.02114 D27 3.12603 0.00002 -0.00609 0.00217 -0.00391 3.12212 D28 3.13202 0.00001 -0.00039 0.00032 -0.00007 3.13196 D29 -0.00687 0.00002 -0.00207 0.00097 -0.00110 -0.00797 Item Value Threshold Converged? Maximum Force 0.002928 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.406533 0.001800 NO RMS Displacement 0.147803 0.001200 NO Predicted change in Energy=-7.017629D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:55 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519860 -0.796323 -0.250407 2 1 0 2.922668 -0.472671 -1.197991 3 1 0 3.061425 -1.640351 0.151989 4 6 0 1.480626 -0.232878 0.358158 5 1 0 1.107058 -0.606028 1.313965 6 6 0 0.742503 0.954415 -0.187594 7 1 0 1.225902 1.880240 0.198976 8 1 0 0.856626 1.020482 -1.290461 9 6 0 -0.742492 0.954424 0.187573 10 1 0 -0.856615 1.020520 1.290438 11 1 0 -1.225886 1.880242 -0.199021 12 6 0 -1.480623 -0.232879 -0.358147 13 1 0 -1.107040 -0.606075 -1.313930 14 6 0 -2.519879 -0.796281 0.250419 15 1 0 -2.922704 -0.472583 1.197979 16 1 0 -3.061450 -1.640317 -0.151954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079314 0.000000 3 H 1.080555 1.790300 0.000000 4 C 1.329597 2.135084 2.126596 0.000000 5 H 2.116478 3.102280 2.497911 1.091953 0.000000 6 C 2.495601 2.794744 3.496502 1.500778 2.196033 7 H 3.006702 3.219739 3.970631 2.134359 2.727426 8 H 2.673731 2.550801 3.744574 2.162922 3.080793 9 C 3.728254 4.170106 4.604770 2.526072 2.669196 10 H 4.132275 4.764963 4.871071 2.811200 2.549946 11 H 4.604047 4.872847 5.558670 3.478639 3.730053 12 C 4.041403 4.489076 4.782407 3.046652 3.103432 13 H 3.784399 4.033582 4.538144 3.103413 3.436287 14 C 5.064562 5.641271 5.645627 4.041420 3.784442 15 H 5.641288 6.317360 6.186079 4.489106 4.033639 16 H 5.645621 6.186053 6.130414 4.782421 4.538186 6 7 8 9 10 6 C 0.000000 7 H 1.113671 0.000000 8 H 1.110723 1.758969 0.000000 9 C 1.531653 2.175280 2.178560 0.000000 10 H 2.178560 2.503454 3.097779 1.110723 0.000000 11 H 2.175279 2.483881 2.503454 1.113671 1.758969 12 C 2.526073 3.478640 2.811201 1.500778 2.162921 13 H 2.669190 3.730050 2.549946 2.196034 3.080789 14 C 3.728261 4.604051 4.132278 2.495601 2.673734 15 H 4.170117 4.872855 4.764967 2.794744 2.550809 16 H 4.604776 5.558674 4.871074 3.496502 3.744576 11 12 13 14 15 11 H 0.000000 12 C 2.134360 0.000000 13 H 2.727438 1.091953 0.000000 14 C 3.006691 1.329597 2.116478 0.000000 15 H 3.219718 2.135084 3.102281 1.079314 0.000000 16 H 3.970623 2.126596 2.497911 1.080555 1.790300 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= 2.54D-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 2.529875 -0.784704 -0.110274 2 1 0 2.984614 -0.461044 -1.034058 3 1 0 3.048296 -1.628731 0.321533 4 6 0 1.458486 -0.221269 0.439721 5 1 0 1.032487 -0.594427 1.373337 6 6 0 0.751759 0.966022 -0.146120 7 1 0 1.212969 1.891848 0.266669 8 1 0 0.926871 1.032096 -1.240960 9 6 0 -0.751757 0.966020 0.146111 10 1 0 -0.926870 1.032109 1.240950 11 1 0 -1.212973 1.891837 -0.266692 12 6 0 -1.458479 -0.221284 -0.439712 13 1 0 -1.032461 -0.594473 -1.373308 14 6 0 -2.529883 -0.784696 0.110276 15 1 0 -2.984642 -0.461006 1.034039 16 1 0 -3.048299 -1.628733 -0.321518 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3225452 1.8270414 1.5993705 Leave Link 202 at Sun Oct 4 19:19:55 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= 102.558134115 ECS= 2.827122940 EG= 0.286890174 EHC= 0.000481817 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.672629047 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 137.6715725844 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 19:19:55 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 19:19:55 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 19:19:55 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_gauche2.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.000002 0.005120 -0.000001 Ang= -0.59 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:55 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= 0.743467234387367E-01 DIIS: error= 1.17D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.743467234387367E-01 IErMin= 1 ErrMin= 1.17D-02 ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-03 BMatP= 6.74D-03 IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-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=5.46D-03 MaxDP=4.86D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.423998910718524E-01 Delta-E= -0.031946832367 Rises=F Damp=F DIIS: error= 5.76D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.423998910718524E-01 IErMin= 2 ErrMin= 5.76D-03 ErrMax= 5.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.74D-03 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.76D-02 Coeff-Com: -0.909D+00 0.191D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.856D+00 0.186D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.37D-03 MaxDP=4.73D-02 DE=-3.19D-02 OVMax= 4.82D-02 Cycle 3 Pass 1 IDiag 3: E= 0.305263260415245E-01 Delta-E= -0.011873565030 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.305263260415245E-01 IErMin= 3 ErrMin= 9.65D-04 ErrMax= 9.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-05 BMatP= 1.70D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: 0.524D+00-0.120D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.519D+00-0.119D+01 0.167D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.95D-04 MaxDP=6.95D-03 DE=-1.19D-02 OVMax= 1.01D-02 Cycle 4 Pass 1 IDiag 3: E= 0.301862042927326E-01 Delta-E= -0.000340121749 Rises=F Damp=F DIIS: error= 9.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.301862042927326E-01 IErMin= 4 ErrMin= 9.13D-05 ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.67D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D+00 0.379D+00-0.601D+00 0.139D+01 Coeff: -0.164D+00 0.379D+00-0.601D+00 0.139D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.21D-04 MaxDP=8.41D-04 DE=-3.40D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 3: E= 0.301790686839638E-01 Delta-E= -0.000007135609 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.301790686839638E-01 IErMin= 5 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.265D-01-0.617D-01 0.116D+00-0.603D+00 0.152D+01 Coeff: 0.265D-01-0.617D-01 0.116D+00-0.603D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.85D-05 MaxDP=3.30D-04 DE=-7.14D-06 OVMax= 6.77D-04 Cycle 6 Pass 1 IDiag 3: E= 0.301781673026653E-01 Delta-E= -0.000000901381 Rises=F Damp=F DIIS: error= 9.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.301781673026653E-01 IErMin= 6 ErrMin= 9.61D-06 ErrMax= 9.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 1.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.495D-02-0.164D-01 0.189D+00-0.707D+00 0.153D+01 Coeff: -0.209D-02 0.495D-02-0.164D-01 0.189D+00-0.707D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=8.65D-05 DE=-9.01D-07 OVMax= 1.63D-04 Cycle 7 Pass 1 IDiag 3: E= 0.301781134710950E-01 Delta-E= -0.000000053832 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.301781134710950E-01 IErMin= 7 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-03 0.111D-02 0.106D-02-0.501D-01 0.219D+00-0.628D+00 Coeff-Com: 0.146D+01 Coeff: -0.497D-03 0.111D-02 0.106D-02-0.501D-01 0.219D+00-0.628D+00 Coeff: 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=1.32D-05 DE=-5.38D-08 OVMax= 2.16D-05 Cycle 8 Pass 1 IDiag 3: E= 0.301781117758821E-01 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 2.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.301781117758821E-01 IErMin= 8 ErrMin= 2.76D-07 ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-12 BMatP= 2.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.255D-04-0.514D-04-0.656D-03 0.142D-01-0.599D-01 0.176D+00 Coeff-Com: -0.497D+00 0.137D+01 Coeff: 0.255D-04-0.514D-04-0.656D-03 0.142D-01-0.599D-01 0.176D+00 Coeff: -0.497D+00 0.137D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=1.53D-06 DE=-1.70D-09 OVMax= 2.23D-06 Cycle 9 Pass 1 IDiag 3: E= 0.301781117362907E-01 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.301781117362907E-01 IErMin= 9 ErrMin= 1.12D-07 ErrMax= 1.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-13 BMatP= 7.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.774D-05 0.140D-04 0.282D-03-0.575D-02 0.244D-01-0.730D-01 Coeff-Com: 0.218D+00-0.718D+00 0.155D+01 Coeff: -0.774D-05 0.140D-04 0.282D-03-0.575D-02 0.244D-01-0.730D-01 Coeff: 0.218D+00-0.718D+00 0.155D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.41D-08 MaxDP=8.12D-07 DE=-3.96D-11 OVMax= 5.53D-07 Cycle 10 Pass 1 IDiag 3: E= 0.301781117335338E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.301781117335338E-01 IErMin=10 ErrMin= 3.45D-08 ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-14 BMatP= 4.28D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.535D-05-0.156D-03 0.284D-02-0.119D-01 0.353D-01 Coeff-Com: -0.105D+00 0.350D+00-0.945D+00 0.167D+01 Coeff: -0.154D-05 0.535D-05-0.156D-03 0.284D-02-0.119D-01 0.353D-01 Coeff: -0.105D+00 0.350D+00-0.945D+00 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.59D-08 MaxDP=3.09D-07 DE=-2.76D-12 OVMax= 1.86D-07 Cycle 11 Pass 1 IDiag 3: E= 0.301781117332212E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.30D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= 0.301781117332212E-01 IErMin=11 ErrMin= 6.30D-09 ErrMax= 6.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-15 BMatP= 3.58D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-06-0.201D-05 0.759D-04-0.140D-02 0.587D-02-0.175D-01 Coeff-Com: 0.522D-01-0.177D+00 0.505D+00-0.107D+01 0.170D+01 Coeff: 0.483D-06-0.201D-05 0.759D-04-0.140D-02 0.587D-02-0.175D-01 Coeff: 0.522D-01-0.177D+00 0.505D+00-0.107D+01 0.170D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=7.09D-08 DE=-3.13D-13 OVMax= 6.25D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.301781117332E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0006 KE=-5.058416860337D+01 PE=-2.037009057268D+02 EE= 1.166436798575D+02 Leave Link 502 at Sun Oct 4 19:19:55 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 19:19:55 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 19:19:55 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 19:19:55 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.65369363D-06 3.11813092D-01-6.90403642D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002917069 -0.001638098 -0.001516642 2 1 -0.000532547 0.000714365 -0.000117338 3 1 -0.000660436 0.000120448 0.000568973 4 6 -0.001810621 0.000791915 0.001024878 5 1 -0.000144799 -0.000070846 0.000117163 6 6 0.002502633 0.001446890 -0.001265348 7 1 -0.000646449 -0.000627085 0.000301477 8 1 -0.000462410 -0.000737625 0.000364925 9 6 -0.002502662 0.001447094 0.001265297 10 1 0.000462428 -0.000737634 -0.000364887 11 1 0.000646462 -0.000627173 -0.000301458 12 6 0.001810605 0.000791800 -0.001024887 13 1 0.000144824 -0.000070834 -0.000117136 14 6 -0.002917145 -0.001638062 0.001516608 15 1 0.000532581 0.000714385 0.000117352 16 1 0.000660468 0.000120463 -0.000568978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917145 RMS 0.001151481 Leave Link 716 at Sun Oct 4 19:19:55 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 0.002175443 RMS 0.000525618 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 = .52562D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -1.94D-04 DEPred=-7.02D-05 R= 2.76D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.7744D+00 1.8607D+00 Trust test= 2.76D+00 RLast= 6.20D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00236 0.00656 0.01753 0.01757 Eigenvalues --- 0.03204 0.03204 0.03207 0.03209 0.03911 Eigenvalues --- 0.03917 0.05274 0.05303 0.09476 0.09486 Eigenvalues --- 0.12834 0.12919 0.14640 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16277 0.21860 0.21876 Eigenvalues --- 0.22000 0.22476 0.27387 0.31522 0.33034 Eigenvalues --- 0.35167 0.35179 0.35404 0.35552 0.36381 Eigenvalues --- 0.36403 0.36656 0.36789 0.36818 0.37033 Eigenvalues --- 0.63025 0.88442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.70156585D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -1.94D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4894993516D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 4.58D-07 Info= 0 Equed=N FErr= 6.56D-10 BErr= 3.62D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.04D-06 Info= 0 Equed=N FErr= 1.15D-10 BErr= 4.22D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.69D-05 Info= 0 Equed=N FErr= 4.02D-12 BErr= 2.37D-17 RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.80028 -0.51081 -0.28947 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.14099524 RMS(Int)= 0.00714439 Iteration 2 RMS(Cart)= 0.01056177 RMS(Int)= 0.00002856 Iteration 3 RMS(Cart)= 0.00002878 RMS(Int)= 0.00000497 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 ITry= 1 IFail=0 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 1.77D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03961 0.00012 0.00004 -0.00003 0.00001 2.03962 R2 2.04195 -0.00021 -0.00003 -0.00092 -0.00095 2.04100 R3 2.51257 0.00218 0.00052 0.00230 0.00282 2.51539 R4 2.06349 0.00018 -0.00024 0.00034 0.00010 2.06360 R5 2.83606 -0.00002 0.00045 -0.00016 0.00029 2.83635 R6 2.10453 -0.00070 -0.00032 -0.00216 -0.00248 2.10205 R7 2.09896 -0.00045 -0.00069 -0.00142 -0.00211 2.09685 R8 2.89440 0.00125 -0.00264 0.00630 0.00366 2.89806 R9 2.09896 -0.00045 -0.00069 -0.00142 -0.00211 2.09685 R10 2.10453 -0.00070 -0.00032 -0.00216 -0.00248 2.10205 R11 2.83606 -0.00002 0.00045 -0.00016 0.00029 2.83635 R12 2.06349 0.00018 -0.00024 0.00034 0.00010 2.06360 R13 2.51257 0.00218 0.00052 0.00230 0.00282 2.51539 R14 2.03961 0.00012 0.00004 -0.00003 0.00001 2.03962 R15 2.04195 -0.00021 -0.00003 -0.00092 -0.00095 2.04100 A1 1.95425 0.00118 -0.00187 0.01003 0.00815 1.96240 A2 2.17302 -0.00063 0.00138 -0.00560 -0.00421 2.16880 A3 2.15592 -0.00056 0.00049 -0.00443 -0.00394 2.15198 A4 2.12143 0.00017 -0.00148 0.00083 -0.00065 2.12078 A5 2.15703 -0.00023 -0.00090 -0.00193 -0.00283 2.15421 A6 2.00468 0.00006 0.00235 0.00112 0.00347 2.00815 A7 1.89438 0.00019 -0.00265 0.00269 0.00003 1.89441 A8 1.93649 -0.00007 -0.00316 -0.00233 -0.00550 1.93099 A9 1.96902 -0.00014 0.00608 -0.00240 0.00368 1.97269 A10 1.82411 0.00044 -0.00220 0.00925 0.00705 1.83116 A11 1.91326 -0.00030 0.00083 -0.00355 -0.00272 1.91054 A12 1.92072 -0.00008 0.00048 -0.00276 -0.00228 1.91844 A13 1.92072 -0.00008 0.00048 -0.00276 -0.00228 1.91844 A14 1.91326 -0.00030 0.00083 -0.00355 -0.00272 1.91054 A15 1.96902 -0.00014 0.00608 -0.00240 0.00368 1.97269 A16 1.82411 0.00044 -0.00220 0.00926 0.00705 1.83116 A17 1.93649 -0.00007 -0.00316 -0.00233 -0.00550 1.93099 A18 1.89438 0.00019 -0.00265 0.00269 0.00003 1.89442 A19 2.00468 0.00006 0.00235 0.00112 0.00347 2.00815 A20 2.15703 -0.00023 -0.00090 -0.00193 -0.00283 2.15421 A21 2.12142 0.00017 -0.00148 0.00083 -0.00065 2.12078 A22 2.17302 -0.00063 0.00138 -0.00560 -0.00421 2.16880 A23 2.15592 -0.00056 0.00049 -0.00443 -0.00394 2.15198 A24 1.95425 0.00118 -0.00187 0.01003 0.00815 1.96240 D1 3.13195 0.00004 -0.00007 0.00125 0.00119 3.13314 D2 -0.02114 0.00006 -0.00322 0.00416 0.00095 -0.02019 D3 -0.00797 0.00004 -0.00128 0.00145 0.00017 -0.00781 D4 3.12212 0.00007 -0.00443 0.00436 -0.00007 3.12205 D5 -1.56572 -0.00026 0.17844 -0.00440 0.17404 -1.39168 D6 0.42914 0.00033 0.17254 0.00699 0.17953 0.60867 D7 2.59354 0.00007 0.17528 -0.00022 0.17506 2.76861 D8 1.56507 -0.00023 0.17547 -0.00167 0.17379 1.73886 D9 -2.72325 0.00036 0.16956 0.00972 0.17929 -2.54397 D10 -0.55885 0.00010 0.17231 0.00251 0.17481 -0.38404 D11 1.09528 -0.00014 0.03222 -0.01700 0.01523 1.11051 D12 3.09219 0.00017 0.03031 -0.00941 0.02090 3.11309 D13 -1.07778 0.00011 0.03156 -0.01009 0.02147 -1.05631 D14 -1.01794 -0.00008 0.03097 -0.01632 0.01465 -1.00328 D15 0.97897 0.00023 0.02906 -0.00873 0.02032 0.99929 D16 3.09219 0.00017 0.03031 -0.00941 0.02090 3.11309 D17 -3.01484 -0.00039 0.03288 -0.02390 0.00898 -3.00586 D18 -1.01794 -0.00008 0.03097 -0.01632 0.01465 -1.00328 D19 1.09528 -0.00014 0.03222 -0.01700 0.01523 1.11051 D20 -0.55882 0.00010 0.17229 0.00251 0.17480 -0.38402 D21 2.59357 0.00007 0.17526 -0.00022 0.17504 2.76862 D22 -2.72322 0.00036 0.16954 0.00972 0.17927 -2.54395 D23 0.42917 0.00033 0.17252 0.00699 0.17952 0.60869 D24 1.56510 -0.00023 0.17545 -0.00167 0.17377 1.73888 D25 -1.56569 -0.00026 0.17842 -0.00440 0.17402 -1.39167 D26 -0.02114 0.00006 -0.00322 0.00416 0.00095 -0.02019 D27 3.12212 0.00007 -0.00443 0.00436 -0.00007 3.12205 D28 3.13196 0.00004 -0.00007 0.00125 0.00118 3.13314 D29 -0.00797 0.00004 -0.00128 0.00145 0.00017 -0.00781 Item Value Threshold Converged? Maximum Force 0.002175 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.375486 0.001800 NO RMS Displacement 0.137962 0.001200 NO Predicted change in Energy=-1.056221D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:55 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 2.624954 -0.719657 -0.255459 2 1 0 3.093012 -0.273972 -1.119875 3 1 0 3.177397 -1.567941 0.121017 4 6 0 1.493856 -0.282290 0.293291 5 1 0 1.055128 -0.773038 1.164592 6 6 0 0.736715 0.910824 -0.212688 7 1 0 1.232230 1.831392 0.167258 8 1 0 0.811231 0.981554 -1.317527 9 6 0 -0.736706 0.910837 0.212664 10 1 0 -0.811221 0.981599 1.317501 11 1 0 -1.232211 1.831400 -0.167307 12 6 0 -1.493859 -0.282283 -0.293281 13 1 0 -1.055130 -0.773068 -1.164561 14 6 0 -2.624968 -0.719617 0.255474 15 1 0 -3.093028 -0.273895 1.119870 16 1 0 -3.177418 -1.567906 -0.120977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079319 0.000000 3 H 1.080052 1.794795 0.000000 4 C 1.331089 2.134106 2.125296 0.000000 5 H 2.117486 3.101746 2.494983 1.092008 0.000000 6 C 2.495145 2.789063 3.494648 1.500933 2.198563 7 H 2.937044 3.090596 3.916794 2.133538 2.794476 8 H 2.704016 2.611884 3.764050 2.158243 3.049425 9 C 3.765423 4.224473 4.633890 2.530901 2.636716 10 H 4.144367 4.770776 4.882704 2.821312 2.566202 11 H 4.625299 4.903829 5.575239 3.480127 3.713351 12 C 4.142143 4.660763 4.862632 3.044751 2.977175 13 H 3.791087 4.178298 4.494309 2.977168 3.142952 14 C 5.274726 5.897921 5.865592 4.142149 3.791103 15 H 5.897928 6.579023 6.480006 4.660774 4.178318 16 H 5.865589 6.479997 6.359421 4.862636 4.494325 6 7 8 9 10 6 C 0.000000 7 H 1.112358 0.000000 8 H 1.109606 1.761832 0.000000 9 C 1.533588 2.173980 2.177749 0.000000 10 H 2.177749 2.494173 3.094466 1.109606 0.000000 11 H 2.173980 2.487047 2.494173 1.112358 1.761832 12 C 2.530901 3.480127 2.821312 1.500933 2.158243 13 H 2.636714 3.713351 2.566204 2.198563 3.049423 14 C 3.765424 4.625300 4.144366 2.495145 2.704018 15 H 4.224476 4.903831 4.770775 2.789062 2.611889 16 H 4.633891 5.575240 4.882704 3.494647 3.764051 11 12 13 14 15 11 H 0.000000 12 C 2.133539 0.000000 13 H 2.794482 1.092008 0.000000 14 C 2.937040 1.331089 2.117486 0.000000 15 H 3.090588 2.134106 3.101746 1.079319 0.000000 16 H 3.916792 2.125296 2.494983 1.080052 1.794795 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= 1.57D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.636140 -0.704486 -0.080265 2 1 0 3.160667 -0.258788 -0.911622 3 1 0 3.162318 -1.552770 0.332121 4 6 0 1.471037 -0.267132 0.392023 5 1 0 0.975318 -0.757892 1.232201 6 6 0 0.749227 0.925983 -0.163193 7 1 0 1.218361 1.846550 0.248887 8 1 0 0.897081 0.996726 -1.260627 9 6 0 -0.749227 0.925982 0.163190 10 1 0 -0.897082 0.996731 1.260623 11 1 0 -1.218362 1.846546 -0.248895 12 6 0 -1.471035 -0.267138 -0.392019 13 1 0 -0.975309 -0.757910 -1.232186 14 6 0 -2.636142 -0.704484 0.080264 15 1 0 -3.160676 -0.258775 0.911611 16 1 0 -3.162318 -1.552772 -0.332116 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1560697 1.7320478 1.5395149 Leave Link 202 at Sun Oct 4 19:19:55 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= 102.290900366 ECS= 2.826202599 EG= 0.286674322 EHC= 0.000481611 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.404258898 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 137.4032024351 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 19:19:55 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 19:19:55 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 19:19:56 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_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000002 0.002337 -0.000000 Ang= -0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:56 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= 0.690641959725156E-01 DIIS: error= 1.07D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.690641959725156E-01 IErMin= 1 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-03 BMatP= 5.98D-03 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-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=5.13D-03 MaxDP=4.36D-02 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.408289228772958E-01 Delta-E= -0.028235273095 Rises=F Damp=F DIIS: error= 5.42D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.408289228772958E-01 IErMin= 2 ErrMin= 5.42D-03 ErrMax= 5.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 5.98D-03 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.42D-02 Coeff-Com: -0.900D+00 0.190D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.852D+00 0.185D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.03D-03 MaxDP=4.09D-02 DE=-2.82D-02 OVMax= 4.52D-02 Cycle 3 Pass 1 IDiag 3: E= 0.303709883496879E-01 Delta-E= -0.010457934528 Rises=F Damp=F DIIS: error= 9.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.303709883496879E-01 IErMin= 3 ErrMin= 9.20D-04 ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-05 BMatP= 1.50D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03 Coeff-Com: 0.522D+00-0.120D+01 0.168D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.517D+00-0.119D+01 0.168D+01 Gap= 0.412 Goal= None Shift= 0.000 RMSDP=9.55D-04 MaxDP=7.32D-03 DE=-1.05D-02 OVMax= 9.85D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300588509500130E-01 Delta-E= -0.000312137400 Rises=F Damp=F DIIS: error= 8.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300588509500130E-01 IErMin= 4 ErrMin= 8.10D-05 ErrMax= 8.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-07 BMatP= 4.24D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D+00 0.413D+00-0.650D+00 0.141D+01 Coeff: -0.177D+00 0.413D+00-0.650D+00 0.141D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.20D-04 MaxDP=8.73D-04 DE=-3.12D-04 OVMax= 1.61D-03 Cycle 5 Pass 1 IDiag 3: E= 0.300520313560639E-01 Delta-E= -0.000006819594 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300520313560639E-01 IErMin= 5 ErrMin= 3.38D-05 ErrMax= 3.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-08 BMatP= 9.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-01-0.749D-01 0.134D+00-0.596D+00 0.150D+01 Coeff: 0.320D-01-0.749D-01 0.134D+00-0.596D+00 0.150D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=3.11D-04 DE=-6.82D-06 OVMax= 6.17D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300512504849451E-01 Delta-E= -0.000000780871 Rises=F Damp=F DIIS: error= 9.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300512504849451E-01 IErMin= 6 ErrMin= 9.72D-06 ErrMax= 9.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 9.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-02 0.533D-02-0.156D-01 0.163D+00-0.663D+00 0.151D+01 Coeff: -0.226D-02 0.533D-02-0.156D-01 0.163D+00-0.663D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=8.22D-05 DE=-7.81D-07 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 3: E= 0.300512026767308E-01 Delta-E= -0.000000047808 Rises=F Damp=F DIIS: error= 1.97D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300512026767308E-01 IErMin= 7 ErrMin= 1.97D-06 ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-03 0.992D-03 0.127D-02-0.508D-01 0.244D+00-0.705D+00 Coeff-Com: 0.151D+01 Coeff: -0.439D-03 0.992D-03 0.127D-02-0.508D-01 0.244D+00-0.705D+00 Coeff: 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=1.11D-05 DE=-4.78D-08 OVMax= 1.92D-05 Cycle 8 Pass 1 IDiag 3: E= 0.300512011916965E-01 Delta-E= -0.000000001485 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300512011916965E-01 IErMin= 8 ErrMin= 2.19D-07 ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-12 BMatP= 2.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.911D-04-0.206D-03-0.446D-03 0.143D-01-0.685D-01 0.202D+00 Coeff-Com: -0.506D+00 0.136D+01 Coeff: 0.911D-04-0.206D-03-0.446D-03 0.143D-01-0.685D-01 0.202D+00 Coeff: -0.506D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.25D-07 MaxDP=1.09D-06 DE=-1.49D-09 OVMax= 1.63D-06 Cycle 9 Pass 1 IDiag 3: E= 0.300512011631895E-01 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300512011631895E-01 IErMin= 9 ErrMin= 6.30D-08 ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-13 BMatP= 5.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D-04 0.317D-04 0.244D-03-0.560D-02 0.263D-01-0.780D-01 Coeff-Com: 0.203D+00-0.670D+00 0.152D+01 Coeff: -0.148D-04 0.317D-04 0.244D-03-0.560D-02 0.263D-01-0.780D-01 Coeff: 0.203D+00-0.670D+00 0.152D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.30D-08 MaxDP=3.73D-07 DE=-2.85D-11 OVMax= 4.79D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300512011610010E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300512011610010E-01 IErMin=10 ErrMin= 1.92D-08 ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-14 BMatP= 3.33D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05-0.282D-05-0.120D-03 0.242D-02-0.113D-01 0.335D-01 Coeff-Com: -0.881D-01 0.307D+00-0.876D+00 0.163D+01 Coeff: 0.164D-05-0.282D-05-0.120D-03 0.242D-02-0.113D-01 0.335D-01 Coeff: -0.881D-01 0.307D+00-0.876D+00 0.163D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.00D-08 MaxDP=1.55D-07 DE=-2.19D-12 OVMax= 1.68D-07 Cycle 11 Pass 1 IDiag 3: E= 0.300512011610579E-01 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.05D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= 0.300512011610010E-01 IErMin=11 ErrMin= 5.05D-09 ErrMax= 5.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-15 BMatP= 2.28D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-06-0.148D-05 0.663D-04-0.126D-02 0.584D-02-0.173D-01 Coeff-Com: 0.451D-01-0.156D+00 0.455D+00-0.977D+00 0.165D+01 Coeff: 0.406D-06-0.148D-05 0.663D-04-0.126D-02 0.584D-02-0.173D-01 Coeff: 0.451D-01-0.156D+00 0.455D+00-0.977D+00 0.165D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.83D-09 MaxDP=5.32D-08 DE= 5.68D-14 OVMax= 3.50D-08 Cycle 12 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300512011611E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0006 KE=-5.059327845808D+01 PE=-2.031428698306D+02 EE= 1.163629970547D+02 Leave Link 502 at Sun Oct 4 19:19:56 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 19:19:56 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 19:19:56 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 19:19:56 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 7.26346573D-07 2.91191929D-01 2.94850497D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140147 -0.000452733 -0.000551288 2 1 -0.000269281 0.000354875 0.000007378 3 1 -0.000357125 -0.000034587 0.000188162 4 6 -0.000686079 0.000131411 0.000394430 5 1 -0.000039151 -0.000042899 0.000085995 6 6 0.001136913 0.000452246 -0.000241917 7 1 -0.000382881 -0.000006237 0.000096006 8 1 -0.000198166 -0.000402076 -0.000145563 9 6 -0.001136881 0.000452252 0.000241927 10 1 0.000198199 -0.000402061 0.000145572 11 1 0.000382844 -0.000006267 -0.000096032 12 6 0.000686017 0.000131388 -0.000394387 13 1 0.000039174 -0.000042894 -0.000086002 14 6 -0.001140146 -0.000452702 0.000551254 15 1 0.000269294 0.000354874 -0.000007364 16 1 0.000357124 -0.000034589 -0.000188171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140147 RMS 0.000445311 Leave Link 716 at Sun Oct 4 19:19:56 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 0.000626731 RMS 0.000208884 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 = .20888D-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 DE= -1.27D-04 DEPred=-1.06D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 2.9842D+00 1.8380D+00 Trust test= 1.20D+00 RLast= 6.13D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00238 0.00656 0.01751 0.01751 Eigenvalues --- 0.03181 0.03204 0.03204 0.03207 0.03853 Eigenvalues --- 0.03911 0.04992 0.05309 0.09223 0.09492 Eigenvalues --- 0.12570 0.12929 0.14089 0.15999 0.16000 Eigenvalues --- 0.16000 0.16015 0.16271 0.21881 0.21889 Eigenvalues --- 0.22000 0.22354 0.27369 0.31522 0.33196 Eigenvalues --- 0.35167 0.35192 0.35404 0.35521 0.36381 Eigenvalues --- 0.36387 0.36656 0.36775 0.36818 0.37012 Eigenvalues --- 0.63025 0.87748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.19005471D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -1.27D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2274219156D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 9.49D-08 Info= 0 Equed=N FErr= 1.91D-09 BErr= 5.10D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.22D-07 Info= 0 Equed=N FErr= 5.90D-10 BErr= 7.61D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.54D-06 Info= 0 Equed=N FErr= 1.55D-10 BErr= 3.65D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.44D-05 Info= 0 Equed=N FErr= 1.20D-11 BErr= 1.10D-16 RFO-DIIS uses 3 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -0.05891 2.34476 -1.28586 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.03174055 RMS(Int)= 0.00035445 Iteration 2 RMS(Cart)= 0.00053558 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000634 ITry= 1 IFail=0 DXMaxC= 8.63D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03962 0.00002 0.00008 -0.00008 0.00000 2.03962 R2 2.04100 -0.00009 0.00064 -0.00100 -0.00036 2.04064 R3 2.51539 0.00063 -0.00141 0.00240 0.00099 2.51638 R4 2.06360 0.00010 -0.00035 0.00042 0.00007 2.06367 R5 2.83635 -0.00003 0.00022 -0.00005 0.00017 2.83652 R6 2.10205 -0.00014 0.00124 -0.00211 -0.00088 2.10118 R7 2.09685 0.00011 0.00057 -0.00115 -0.00057 2.09628 R8 2.89806 0.00038 -0.00586 0.00748 0.00162 2.89968 R9 2.09685 0.00011 0.00057 -0.00115 -0.00057 2.09628 R10 2.10205 -0.00014 0.00124 -0.00211 -0.00088 2.10118 R11 2.83635 -0.00003 0.00022 -0.00005 0.00017 2.83652 R12 2.06360 0.00010 -0.00035 0.00042 0.00007 2.06367 R13 2.51539 0.00063 -0.00141 0.00240 0.00099 2.51638 R14 2.03962 0.00002 0.00008 -0.00008 0.00000 2.03962 R15 2.04100 -0.00009 0.00064 -0.00100 -0.00036 2.04064 A1 1.96240 0.00056 -0.00799 0.01142 0.00343 1.96583 A2 2.16880 -0.00033 0.00467 -0.00654 -0.00187 2.16693 A3 2.15198 -0.00022 0.00333 -0.00488 -0.00156 2.15042 A4 2.12078 0.00014 -0.00110 0.00105 -0.00005 2.12073 A5 2.15421 -0.00028 0.00160 -0.00262 -0.00102 2.15318 A6 2.00815 0.00014 -0.00053 0.00161 0.00108 2.00923 A7 1.89441 0.00025 -0.00318 0.00397 0.00078 1.89519 A8 1.93099 -0.00005 0.00141 -0.00311 -0.00170 1.92929 A9 1.97269 -0.00010 0.00296 -0.00248 0.00049 1.97318 A10 1.83116 0.00020 -0.00720 0.01024 0.00303 1.83419 A11 1.91054 -0.00024 0.00293 -0.00428 -0.00135 1.90919 A12 1.91844 -0.00003 0.00227 -0.00333 -0.00104 1.91740 A13 1.91844 -0.00003 0.00227 -0.00333 -0.00104 1.91740 A14 1.91054 -0.00024 0.00293 -0.00428 -0.00135 1.90919 A15 1.97269 -0.00010 0.00296 -0.00248 0.00049 1.97318 A16 1.83116 0.00020 -0.00720 0.01024 0.00303 1.83419 A17 1.93099 -0.00005 0.00141 -0.00311 -0.00170 1.92929 A18 1.89442 0.00025 -0.00318 0.00397 0.00078 1.89519 A19 2.00815 0.00014 -0.00053 0.00161 0.00108 2.00923 A20 2.15421 -0.00028 0.00160 -0.00262 -0.00102 2.15318 A21 2.12078 0.00014 -0.00110 0.00105 -0.00005 2.12073 A22 2.16880 -0.00033 0.00467 -0.00654 -0.00187 2.16693 A23 2.15198 -0.00022 0.00333 -0.00488 -0.00156 2.15042 A24 1.96240 0.00056 -0.00799 0.01142 0.00343 1.96583 D1 3.13314 0.00005 -0.00134 0.00194 0.00060 3.13374 D2 -0.02019 0.00009 -0.00470 0.00595 0.00125 -0.01894 D3 -0.00781 0.00006 -0.00159 0.00204 0.00045 -0.00736 D4 3.12205 0.00010 -0.00495 0.00605 0.00110 3.12315 D5 -1.39168 -0.00019 0.04694 -0.00604 0.04089 -1.35079 D6 0.60867 0.00016 0.03723 0.00679 0.04404 0.65271 D7 2.76861 0.00001 0.04352 -0.00178 0.04173 2.81034 D8 1.73886 -0.00015 0.04378 -0.00227 0.04150 1.78037 D9 -2.54397 0.00020 0.03407 0.01057 0.04465 -2.49932 D10 -0.38404 0.00005 0.04036 0.00199 0.04234 -0.34169 D11 1.11051 -0.00005 0.02479 -0.02832 -0.00352 1.10699 D12 3.11309 0.00002 0.01906 -0.02028 -0.00122 3.11187 D13 -1.05631 0.00011 0.01905 -0.01992 -0.00086 -1.05717 D14 -1.00328 -0.00014 0.02480 -0.02868 -0.00388 -1.00716 D15 0.99929 -0.00006 0.01906 -0.02064 -0.00158 0.99771 D16 3.11309 0.00002 0.01906 -0.02028 -0.00122 3.11187 D17 -3.00586 -0.00021 0.03053 -0.03672 -0.00618 -3.01204 D18 -1.00328 -0.00014 0.02480 -0.02868 -0.00388 -1.00716 D19 1.11051 -0.00005 0.02479 -0.02832 -0.00352 1.10699 D20 -0.38402 0.00005 0.04036 0.00199 0.04234 -0.34168 D21 2.76862 0.00001 0.04351 -0.00178 0.04173 2.81035 D22 -2.54395 0.00020 0.03407 0.01057 0.04465 -2.49931 D23 0.60869 0.00016 0.03722 0.00680 0.04403 0.65272 D24 1.73888 -0.00015 0.04378 -0.00227 0.04150 1.78037 D25 -1.39167 -0.00019 0.04693 -0.00604 0.04089 -1.35078 D26 -0.02019 0.00009 -0.00470 0.00595 0.00125 -0.01894 D27 3.12205 0.00010 -0.00495 0.00605 0.00110 3.12315 D28 3.13314 0.00005 -0.00134 0.00194 0.00060 3.13374 D29 -0.00781 0.00006 -0.00159 0.00204 0.00045 -0.00736 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.086296 0.001800 NO RMS Displacement 0.031602 0.001200 NO Predicted change in Energy=-1.681930D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:56 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 2.647918 -0.701440 -0.254293 2 1 0 3.127121 -0.228307 -1.097762 3 1 0 3.203105 -1.550013 0.116909 4 6 0 1.497937 -0.292709 0.278317 5 1 0 1.047375 -0.808993 1.128616 6 6 0 0.734948 0.899931 -0.220211 7 1 0 1.232561 1.820949 0.154512 8 1 0 0.797115 0.967451 -1.325711 9 6 0 -0.734940 0.899945 0.220187 10 1 0 -0.797106 0.967497 1.325685 11 1 0 -1.232542 1.820958 -0.154562 12 6 0 -1.497941 -0.292701 -0.278307 13 1 0 -1.047381 -0.809019 -1.128587 14 6 0 -2.647931 -0.701399 0.254309 15 1 0 -3.127133 -0.228232 1.097760 16 1 0 -3.203127 -1.549978 -0.116868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079319 0.000000 3 H 1.079862 1.796694 0.000000 4 C 1.331612 2.133537 2.124727 0.000000 5 H 2.117957 3.101500 2.493960 1.092046 0.000000 6 C 2.494996 2.786666 3.493949 1.501024 2.199401 7 H 2.921096 3.058921 3.904849 2.133847 2.810653 8 H 2.712675 2.628826 3.769293 2.156864 3.040083 9 C 3.772704 4.233847 4.639091 2.532103 2.631038 10 H 4.141241 4.764725 4.878595 2.819987 2.568436 11 H 4.629299 4.908744 5.577823 3.480013 3.709610 12 C 4.166029 4.697537 4.882302 3.047149 2.953748 13 H 3.798842 4.214813 4.490765 2.953743 3.079443 14 C 5.320216 5.950054 5.913852 4.166032 3.798852 15 H 5.950058 6.628424 6.540725 4.697543 4.214825 16 H 5.913851 6.540719 6.410496 4.882304 4.490774 6 7 8 9 10 6 C 0.000000 7 H 1.111894 0.000000 8 H 1.109303 1.763272 0.000000 9 C 1.534445 2.173389 2.177510 0.000000 10 H 2.177510 2.493908 3.093775 1.109303 0.000000 11 H 2.173388 2.484402 2.493907 1.111894 1.763272 12 C 2.532103 3.480013 2.819986 1.501024 2.156863 13 H 2.631037 3.709610 2.568437 2.199402 3.040081 14 C 3.772705 4.629299 4.141240 2.494996 2.712676 15 H 4.233848 4.908746 4.764723 2.786665 2.628829 16 H 4.639091 5.577824 4.878595 3.493949 3.769293 11 12 13 14 15 11 H 0.000000 12 C 2.133848 0.000000 13 H 2.810656 1.092046 0.000000 14 C 2.921094 1.331612 2.117957 0.000000 15 H 3.058915 2.133537 3.101499 1.079319 0.000000 16 H 3.904848 2.124727 2.493960 1.079862 1.796694 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= 2.16D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.659091 -0.685596 -0.073515 2 1 0 3.194580 -0.212449 -0.882412 3 1 0 3.187736 -1.534170 0.334599 4 6 0 1.475528 -0.276879 0.379606 5 1 0 0.968149 -0.793176 1.197266 6 6 0 0.748225 0.915763 -0.169675 7 1 0 1.219177 1.836779 0.238054 8 1 0 0.885479 0.983297 -1.268380 9 6 0 -0.748226 0.915763 0.169673 10 1 0 -0.885480 0.983300 1.268378 11 1 0 -1.219178 1.836777 -0.238059 12 6 0 -1.475526 -0.276883 -0.379604 13 1 0 -0.968143 -0.793187 -1.197256 14 6 0 -2.659092 -0.685594 0.073514 15 1 0 -3.194585 -0.212440 0.882404 16 1 0 -3.187736 -1.534172 -0.334595 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3689512 1.7118380 1.5266791 Leave Link 202 at Sun Oct 4 19:19:56 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= 102.231815067 ECS= 2.825675715 EG= 0.286596725 EHC= 0.000481476 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.344568984 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 137.3435125210 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 19:19:56 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 19:19:56 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 19:19:56 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_gauche2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000172 -0.000000 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 19:19:56 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= 0.320288748426094E-01 DIIS: error= 2.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.320288748426094E-01 IErMin= 1 ErrMin= 2.45D-03 ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.45D-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=1.16D-03 MaxDP=9.05D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.305782750271817E-01 Delta-E= -0.001450599815 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.305782750271817E-01 IErMin= 2 ErrMin= 1.24D-03 ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-05 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.883D+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=1.14D-03 MaxDP=8.73D-03 DE=-1.45D-03 OVMax= 1.03D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300481533342634E-01 Delta-E= -0.000530121693 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300481533342634E-01 IErMin= 3 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 7.66D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.521D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.520D+00-0.119D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.03D-04 MaxDP=1.55D-03 DE=-5.30D-04 OVMax= 2.09D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300339426457867E-01 Delta-E= -0.000014210688 Rises=F Damp=F DIIS: error= 1.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300339426457867E-01 IErMin= 4 ErrMin= 1.85D-05 ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 1.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D+00 0.603D+00-0.909D+00 0.157D+01 Coeff: -0.262D+00 0.603D+00-0.909D+00 0.157D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.82D-05 MaxDP=1.89D-04 DE=-1.42D-05 OVMax= 3.74D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300335986947005E-01 Delta-E= -0.000000343951 Rises=F Damp=F DIIS: error= 6.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300335986947005E-01 IErMin= 5 ErrMin= 6.38D-06 ErrMax= 6.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00-0.275D+00 0.421D+00-0.896D+00 0.163D+01 Coeff: 0.119D+00-0.275D+00 0.421D+00-0.896D+00 0.163D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=5.77D-05 DE=-3.44D-07 OVMax= 1.19D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300335716904669E-01 Delta-E= -0.000000027004 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300335716904669E-01 IErMin= 6 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-10 BMatP= 3.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.353D-01 0.814D-01-0.125D+00 0.284D+00-0.673D+00 0.147D+01 Coeff: -0.353D-01 0.814D-01-0.125D+00 0.284D+00-0.673D+00 0.147D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.13D-05 DE=-2.70D-08 OVMax= 2.05D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300335705715327E-01 Delta-E= -0.000000001119 Rises=F Damp=F DIIS: error= 3.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300335705715327E-01 IErMin= 7 ErrMin= 3.18D-07 ErrMax= 3.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-12 BMatP= 1.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-02-0.872D-02 0.136D-01-0.359D-01 0.120D+00-0.478D+00 Coeff-Com: 0.139D+01 Coeff: 0.378D-02-0.872D-02 0.136D-01-0.359D-01 0.120D+00-0.478D+00 Coeff: 0.139D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=1.80D-06 DE=-1.12D-09 OVMax= 3.34D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300335705305486E-01 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300335705305486E-01 IErMin= 8 ErrMin= 4.23D-08 ErrMax= 4.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 6.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.771D-04 0.177D-03-0.353D-03 0.241D-02-0.165D-01 0.101D+00 Coeff-Com: -0.410D+00 0.132D+01 Coeff: -0.771D-04 0.177D-03-0.353D-03 0.241D-02-0.165D-01 0.101D+00 Coeff: -0.410D+00 0.132D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=2.06D-07 DE=-4.10D-11 OVMax= 3.91D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300335705294117E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.29D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300335705294117E-01 IErMin= 9 ErrMin= 1.29D-08 ErrMax= 1.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 1.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.287D-04 0.884D-04-0.971D-03 0.750D-02-0.484D-01 Coeff-Com: 0.209D+00-0.833D+00 0.167D+01 Coeff: 0.125D-04-0.287D-04 0.884D-04-0.971D-03 0.750D-02-0.484D-01 Coeff: 0.209D+00-0.833D+00 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=1.08D-07 DE=-1.14D-12 OVMax= 1.01D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300335705293548E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.71D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300335705293548E-01 IErMin=10 ErrMin= 4.71D-09 ErrMax= 4.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-15 BMatP= 1.70D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-04-0.389D-04 0.385D-04 0.283D-03-0.317D-02 0.222D-01 Coeff-Com: -0.990D-01 0.415D+00-0.998D+00 0.166D+01 Coeff: 0.168D-04-0.389D-04 0.385D-04 0.283D-03-0.317D-02 0.222D-01 Coeff: -0.990D-01 0.415D+00-0.998D+00 0.166D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.85D-09 MaxDP=4.40D-08 DE=-5.68D-14 OVMax= 4.40D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300335705294E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0006 KE=-5.059485897093D+01 PE=-2.030194457701D+02 EE= 1.163008257905D+02 Leave Link 502 at Sun Oct 4 19:19:56 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 19:19:56 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 19:19:57 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 19:19:57 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 4.72360337D-07 2.84678106D-01 3.32360110D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401611 -0.000129958 -0.000222146 2 1 -0.000141215 0.000202764 0.000039002 3 1 -0.000197285 -0.000051010 0.000060353 4 6 -0.000252028 -0.000007835 0.000175583 5 1 0.000002565 -0.000014438 0.000049089 6 6 0.000590687 0.000106749 0.000120152 7 1 -0.000255803 0.000153273 -0.000000858 8 1 -0.000091232 -0.000259533 -0.000269452 9 6 -0.000590639 0.000106688 -0.000120121 10 1 0.000091264 -0.000259513 0.000269450 11 1 0.000255755 0.000153268 0.000000821 12 6 0.000251966 -0.000007831 -0.000175533 13 1 -0.000002546 -0.000014438 -0.000049104 14 6 -0.000401595 -0.000129926 0.000222114 15 1 0.000141221 0.000202756 -0.000038988 16 1 0.000197275 -0.000051017 -0.000060361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590687 RMS 0.000208583 Leave Link 716 at Sun Oct 4 19:19:57 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 0.000289498 RMS 0.000123403 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 = .12340D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.76D-05 DEPred=-1.68D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.0911D+00 4.4403D-01 Trust test= 1.05D+00 RLast= 1.48D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00227 0.00656 0.01749 0.01750 Eigenvalues --- 0.03139 0.03204 0.03204 0.03207 0.03826 Eigenvalues --- 0.03917 0.05043 0.05315 0.09146 0.09489 Eigenvalues --- 0.12434 0.12927 0.14228 0.15999 0.16000 Eigenvalues --- 0.16000 0.16020 0.16273 0.21889 0.21902 Eigenvalues --- 0.22000 0.22270 0.27385 0.31522 0.33304 Eigenvalues --- 0.35167 0.35194 0.35404 0.35501 0.36381 Eigenvalues --- 0.36429 0.36656 0.36778 0.36818 0.36999 Eigenvalues --- 0.63025 0.88687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-3.51877179D-05. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -1.76D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1814268296D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 7.28D-08 Info= 0 Equed=N FErr= 1.30D-09 BErr= 7.73D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.27D-07 Info= 0 Equed=N FErr= 4.49D-10 BErr= 6.13D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.94D-07 Info= 0 Equed=N FErr= 3.43D-10 BErr= 5.40D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.64D-06 Info= 0 Equed=N FErr= 4.03D-11 BErr= 4.10D-17 Point number 2 has DIIS coefficient -1.70D+01 and has been removed InvSVX: RCond= 2.48D-05 Info= 0 Equed=N FErr= 7.00D-12 BErr= 0.00D+00 Old DIIS coefficients: 3.00027 0.00000 -4.15350 2.15323 0.00000 Old DIIS coefficients: 0.00000 0.00000 RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.74654 0.00000 -2.00000 1.25346 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03606442 RMS(Int)= 0.00037926 Iteration 2 RMS(Cart)= 0.00079385 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001083 ITry= 1 IFail=0 DXMaxC= 9.66D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03962 -0.00000 -0.00008 0.00006 -0.00002 2.03959 R2 2.04064 -0.00004 -0.00062 -0.00007 -0.00069 2.03995 R3 2.51638 0.00010 0.00130 0.00025 0.00155 2.51793 R4 2.06367 0.00004 0.00037 -0.00036 0.00001 2.06368 R5 2.83652 -0.00006 -0.00017 0.00031 0.00014 2.83667 R6 2.10118 0.00001 -0.00115 -0.00039 -0.00154 2.09963 R7 2.09628 0.00025 -0.00038 0.00054 0.00016 2.09644 R8 2.89968 0.00007 0.00588 -0.00344 0.00244 2.90212 R9 2.09628 0.00025 -0.00038 0.00054 0.00016 2.09644 R10 2.10118 0.00001 -0.00115 -0.00039 -0.00154 2.09963 R11 2.83652 -0.00006 -0.00017 0.00031 0.00014 2.83667 R12 2.06367 0.00004 0.00037 -0.00036 0.00001 2.06368 R13 2.51638 0.00010 0.00130 0.00025 0.00155 2.51793 R14 2.03962 -0.00000 -0.00008 0.00006 -0.00002 2.03959 R15 2.04064 -0.00004 -0.00062 -0.00007 -0.00069 2.03995 A1 1.96583 0.00029 0.00802 -0.00018 0.00784 1.97367 A2 2.16693 -0.00020 -0.00474 -0.00004 -0.00478 2.16215 A3 2.15042 -0.00009 -0.00328 0.00022 -0.00306 2.14736 A4 2.12073 0.00011 0.00122 -0.00070 0.00051 2.12124 A5 2.15318 -0.00024 -0.00151 -0.00116 -0.00268 2.15051 A6 2.00923 0.00013 0.00033 0.00187 0.00220 2.01142 A7 1.89519 0.00023 0.00367 0.00202 0.00570 1.90089 A8 1.92929 -0.00004 -0.00107 -0.00260 -0.00370 1.92559 A9 1.97318 -0.00008 -0.00357 0.00244 -0.00115 1.97203 A10 1.83419 0.00009 0.00727 -0.00030 0.00699 1.84118 A11 1.90919 -0.00019 -0.00309 -0.00115 -0.00423 1.90496 A12 1.91740 -0.00000 -0.00234 -0.00058 -0.00296 1.91444 A13 1.91740 -0.00000 -0.00234 -0.00058 -0.00296 1.91444 A14 1.90919 -0.00019 -0.00309 -0.00115 -0.00423 1.90496 A15 1.97318 -0.00008 -0.00357 0.00244 -0.00115 1.97203 A16 1.83419 0.00009 0.00727 -0.00030 0.00699 1.84118 A17 1.92929 -0.00004 -0.00107 -0.00260 -0.00370 1.92559 A18 1.89519 0.00023 0.00367 0.00202 0.00570 1.90089 A19 2.00923 0.00013 0.00033 0.00187 0.00220 2.01142 A20 2.15318 -0.00024 -0.00151 -0.00116 -0.00268 2.15051 A21 2.12073 0.00011 0.00122 -0.00070 0.00051 2.12124 A22 2.16693 -0.00020 -0.00474 -0.00004 -0.00478 2.16215 A23 2.15042 -0.00009 -0.00328 0.00022 -0.00306 2.14736 A24 1.96583 0.00029 0.00802 -0.00018 0.00784 1.97367 D1 3.13374 0.00004 0.00142 0.00110 0.00252 3.13626 D2 -0.01894 0.00008 0.00525 0.00205 0.00729 -0.01164 D3 -0.00736 0.00006 0.00184 0.00142 0.00326 -0.00409 D4 3.12315 0.00010 0.00567 0.00237 0.00804 3.13119 D5 -1.35079 -0.00013 -0.06495 0.09990 0.03495 -1.31584 D6 0.65271 0.00009 -0.05470 0.09928 0.04455 0.69727 D7 2.81034 -0.00000 -0.06128 0.09832 0.03706 2.84739 D8 1.78037 -0.00009 -0.06135 0.10078 0.03944 1.81981 D9 -2.49932 0.00013 -0.05110 0.10016 0.04905 -2.45027 D10 -0.34169 0.00003 -0.05767 0.09921 0.04155 -0.30014 D11 1.10699 -0.00003 -0.03115 -0.02499 -0.05614 1.05085 D12 3.11187 -0.00002 -0.02546 -0.02631 -0.05178 3.06009 D13 -1.05717 0.00009 -0.02535 -0.02292 -0.04827 -1.10544 D14 -1.00716 -0.00014 -0.03126 -0.02839 -0.05964 -1.06680 D15 0.99771 -0.00013 -0.02557 -0.02971 -0.05528 0.94244 D16 3.11187 -0.00002 -0.02546 -0.02631 -0.05178 3.06009 D17 -3.01204 -0.00014 -0.03694 -0.02706 -0.06400 -3.07604 D18 -1.00716 -0.00014 -0.03126 -0.02839 -0.05964 -1.06680 D19 1.10699 -0.00003 -0.03115 -0.02499 -0.05614 1.05085 D20 -0.34168 0.00003 -0.05767 0.09919 0.04154 -0.30014 D21 2.81035 -0.00000 -0.06127 0.09831 0.03705 2.84740 D22 -2.49931 0.00013 -0.05109 0.10015 0.04904 -2.45027 D23 0.65272 0.00009 -0.05470 0.09927 0.04455 0.69727 D24 1.78037 -0.00009 -0.06134 0.10077 0.03944 1.81981 D25 -1.35078 -0.00013 -0.06494 0.09989 0.03495 -1.31584 D26 -0.01894 0.00008 0.00525 0.00205 0.00729 -0.01164 D27 3.12315 0.00010 0.00567 0.00237 0.00804 3.13119 D28 3.13374 0.00004 0.00142 0.00110 0.00252 3.13626 D29 -0.00736 0.00006 0.00184 0.00142 0.00326 -0.00409 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.096564 0.001800 NO RMS Displacement 0.036328 0.001200 NO Predicted change in Energy=-9.435698D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:57 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 2.674459 -0.680945 -0.244906 2 1 0 3.150504 -0.193231 -1.081815 3 1 0 3.237536 -1.521619 0.131288 4 6 0 1.511082 -0.293977 0.276812 5 1 0 1.061157 -0.819222 1.121952 6 6 0 0.731113 0.882140 -0.234749 7 1 0 1.223747 1.817369 0.107523 8 1 0 0.767857 0.916352 -1.343001 9 6 0 -0.731105 0.882155 0.234725 10 1 0 -0.767848 0.916399 1.342976 11 1 0 -1.223729 1.817379 -0.107575 12 6 0 -1.511087 -0.293968 -0.276803 13 1 0 -1.061166 -0.819244 -1.121926 14 6 0 -2.674470 -0.680905 0.244923 15 1 0 -3.150512 -0.193159 1.081815 16 1 0 -3.237557 -1.521583 -0.131247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079306 0.000000 3 H 1.079495 1.801057 0.000000 4 C 1.332433 2.131600 2.123423 0.000000 5 H 2.119001 3.100617 2.492269 1.092052 0.000000 6 C 2.493979 2.779819 3.492019 1.501099 2.200954 7 H 2.910385 3.028106 3.899327 2.137522 2.829684 8 H 2.718879 2.641288 3.770484 2.154315 3.028900 9 C 3.777723 4.237525 4.641006 2.532283 2.625653 10 H 4.113678 4.739659 4.843059 2.791995 2.531104 11 H 4.632100 4.911783 5.577531 3.476315 3.699203 12 C 4.203518 4.731662 4.921696 3.072458 2.974701 13 H 3.839685 4.258129 4.532407 2.974699 3.088567 14 C 5.371310 5.994029 5.972565 4.203520 3.839690 15 H 5.994031 6.662139 6.593593 4.731665 4.258136 16 H 5.972564 6.593590 6.480413 4.921698 4.532413 6 7 8 9 10 6 C 0.000000 7 H 1.111077 0.000000 8 H 1.109389 1.767396 0.000000 9 C 1.535737 2.170772 2.176528 0.000000 10 H 2.176528 2.510884 3.094004 1.109389 0.000000 11 H 2.170772 2.456910 2.510884 1.111077 1.767396 12 C 2.532283 3.476315 2.791995 1.501099 2.154315 13 H 2.625653 3.699203 2.531104 2.200954 3.028899 14 C 3.777723 4.632100 4.113678 2.493979 2.718880 15 H 4.237526 4.911783 4.739658 2.779819 2.641290 16 H 4.641007 5.577531 4.843059 3.492019 3.770485 11 12 13 14 15 11 H 0.000000 12 C 2.137522 0.000000 13 H 2.829685 1.092052 0.000000 14 C 2.910383 1.332433 2.119001 0.000000 15 H 3.028103 2.131600 3.100617 1.079306 0.000000 16 H 3.899325 2.123423 2.492269 1.079495 1.801057 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= 3.65D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.684761 -0.665413 -0.069274 2 1 0 3.214579 -0.177685 -0.873211 3 1 0 3.222004 -1.506089 0.342970 4 6 0 1.489718 -0.278459 0.375155 5 1 0 0.985425 -0.803718 1.189016 6 6 0 0.744910 0.897660 -0.186363 7 1 0 1.214070 1.832887 0.187443 8 1 0 0.854139 0.931886 -1.289831 9 6 0 -0.744910 0.897659 0.186362 10 1 0 -0.854139 0.931888 1.289830 11 1 0 -1.214071 1.832885 -0.187446 12 6 0 -1.489717 -0.278461 -0.375153 13 1 0 -0.985422 -0.803723 -1.189010 14 6 0 -2.684762 -0.665413 0.069274 15 1 0 -3.214582 -0.177681 0.873207 16 1 0 -3.222004 -1.506089 -0.342968 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6199898 1.6840506 1.5129578 Leave Link 202 at Sun Oct 4 19:19:57 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= 102.141117064 ECS= 2.824654109 EG= 0.286572350 EHC= 0.000481130 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.252824654 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 137.2517681912 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 19:19:57 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 19:19:57 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 19:19:57 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_gauche2.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000889 0.000000 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:57 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= 0.318606570706379E-01 DIIS: error= 2.70D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.318606570706379E-01 IErMin= 1 ErrMin= 2.70D-03 ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-04 BMatP= 3.52D-04 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-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=1.11D-03 MaxDP=7.10D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.304243038062282E-01 Delta-E= -0.001436353264 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.304243038062282E-01 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 3.52D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: -0.754D+00 0.175D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.745D+00 0.174D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=9.23D-04 MaxDP=5.66D-03 DE=-1.44D-03 OVMax= 5.64D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300235760862506E-01 Delta-E= -0.000400727720 Rises=F Damp=F DIIS: error= 1.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300235760862506E-01 IErMin= 3 ErrMin= 1.44D-04 ErrMax= 1.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 7.09D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03 Coeff-Com: 0.352D+00-0.880D+00 0.153D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.352D+00-0.879D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=8.95D-04 DE=-4.01D-04 OVMax= 1.09D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300162228059548E-01 Delta-E= -0.000007353280 Rises=F Damp=F DIIS: error= 3.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300162228059548E-01 IErMin= 4 ErrMin= 3.09D-05 ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D+00 0.518D+00-0.100D+01 0.169D+01 Coeff: -0.205D+00 0.518D+00-0.100D+01 0.169D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.87D-04 DE=-7.35D-06 OVMax= 2.59D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300159156061284E-01 Delta-E= -0.000000307200 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300159156061284E-01 IErMin= 5 ErrMin= 3.32D-06 ErrMax= 3.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.894D-01-0.225D+00 0.441D+00-0.831D+00 0.153D+01 Coeff: 0.894D-01-0.225D+00 0.441D+00-0.831D+00 0.153D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=4.19D-06 MaxDP=2.24D-05 DE=-3.07D-07 OVMax= 4.86D-05 Cycle 6 Pass 1 IDiag 3: E= 0.300159078937554E-01 Delta-E= -0.000000007712 Rises=F Damp=F DIIS: error= 7.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300159078937554E-01 IErMin= 6 ErrMin= 7.24D-07 ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 1.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-01 0.687D-01-0.135D+00 0.259D+00-0.562D+00 0.140D+01 Coeff: -0.273D-01 0.687D-01-0.135D+00 0.259D+00-0.562D+00 0.140D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=4.49D-06 DE=-7.71D-09 OVMax= 7.86D-06 Cycle 7 Pass 1 IDiag 3: E= 0.300159076364253E-01 Delta-E= -0.000000000257 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300159076364253E-01 IErMin= 7 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 4.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.813D-02-0.205D-01 0.404D-01-0.784D-01 0.189D+00-0.724D+00 Coeff-Com: 0.159D+01 Coeff: 0.813D-02-0.205D-01 0.404D-01-0.784D-01 0.189D+00-0.724D+00 Coeff: 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.48D-07 MaxDP=1.77D-06 DE=-2.57D-10 OVMax= 2.11D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300159076103910E-01 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 5.36D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300159076103910E-01 IErMin= 8 ErrMin= 5.36D-08 ErrMax= 5.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 3.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.272D-02-0.540D-02 0.107D-01-0.304D-01 0.172D+00 Coeff-Com: -0.563D+00 0.142D+01 Coeff: -0.108D-02 0.272D-02-0.540D-02 0.107D-01-0.304D-01 0.172D+00 Coeff: -0.563D+00 0.142D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=3.59D-07 DE=-2.60D-11 OVMax= 3.57D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300159076092257E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300159076092257E-01 IErMin= 9 ErrMin= 1.10D-08 ErrMax= 1.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.88D-15 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.505D-03 0.101D-02-0.207D-02 0.717D-02-0.544D-01 Coeff-Com: 0.210D+00-0.705D+00 0.154D+01 Coeff: 0.200D-03-0.505D-03 0.101D-02-0.207D-02 0.717D-02-0.544D-01 Coeff: 0.210D+00-0.705D+00 0.154D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=9.21D-08 DE=-1.17D-12 OVMax= 9.13D-08 Cycle 10 Pass 1 IDiag 3: E= 0.300159076091973E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 2.59D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300159076091973E-01 IErMin=10 ErrMin= 2.59D-09 ErrMax= 2.59D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-16 BMatP= 9.88D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-04 0.100D-03-0.206D-03 0.456D-03-0.220D-02 0.214D-01 Coeff-Com: -0.887D-01 0.317D+00-0.826D+00 0.158D+01 Coeff: -0.398D-04 0.100D-03-0.206D-03 0.456D-03-0.220D-02 0.214D-01 Coeff: -0.887D-01 0.317D+00-0.826D+00 0.158D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.01D-09 MaxDP=2.25D-08 DE=-2.84D-14 OVMax= 2.74D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300159076092E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0006 KE=-5.059598515399D+01 PE=-2.028322467418D+02 EE= 1.162064796122D+02 Leave Link 502 at Sun Oct 4 19:19:57 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 19:19:57 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 19:19:57 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 19:19:57 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 2.05810558D-07 2.74302891D-01 7.75393438D-09 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000904938 0.000328991 0.000362350 2 1 0.000202568 -0.000178806 0.000040445 3 1 0.000226083 0.000028631 -0.000127387 4 6 0.000436965 -0.000155600 -0.000310607 5 1 0.000074413 0.000051205 -0.000059703 6 6 -0.000453217 -0.000410854 0.000464734 7 1 0.000276236 0.000110387 -0.000189243 8 1 0.000227055 0.000226052 -0.000249789 9 6 0.000453228 -0.000410933 -0.000464701 10 1 -0.000227065 0.000226055 0.000249773 11 1 -0.000276240 0.000110447 0.000189232 12 6 -0.000436961 -0.000155549 0.000310589 13 1 -0.000074409 0.000051185 0.000059697 14 6 0.000904953 0.000328981 -0.000362329 15 1 -0.000202578 -0.000178812 -0.000040451 16 1 -0.000226092 0.000028622 0.000127390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904953 RMS 0.000316501 Leave Link 716 at Sun Oct 4 19:19:57 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 0.000575624 RMS 0.000157262 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 = .15726D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.77D-05 DEPred=-9.44D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.0911D+00 6.6771D-01 Trust test= 1.87D+00 RLast= 2.23D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00190 0.00656 0.01749 0.01769 Eigenvalues --- 0.03098 0.03204 0.03204 0.03217 0.03876 Eigenvalues --- 0.03944 0.05334 0.05535 0.09454 0.09620 Eigenvalues --- 0.12403 0.12908 0.14986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16314 0.21904 0.21933 Eigenvalues --- 0.22000 0.22074 0.27385 0.31522 0.33184 Eigenvalues --- 0.35150 0.35167 0.35388 0.35404 0.36381 Eigenvalues --- 0.36521 0.36656 0.36817 0.36818 0.36979 Eigenvalues --- 0.63025 0.90831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.51730317D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.77D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1305609042D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 8.59D-10 Info= 0 Equed=N FErr= 4.87D-08 BErr= 6.41D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.27D-09 Info= 0 Equed=N FErr= 2.13D-08 BErr= 3.93D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.44D-09 Info= 0 Equed=N FErr= 1.60D-08 BErr= 4.75D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 6.14D-09 Info= 0 Equed=N FErr= 9.28D-09 BErr= 4.95D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.98D-07 Info= 0 Equed=N FErr= 2.31D-10 BErr= 4.83D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 9.14D-04 Info= 0 Equed=N FErr= 4.25D-14 BErr= 9.01D-17 RFO-DIIS uses 3 points instead of 8 DidBck=T Rises=F RFO-DIIS coefs: 0.74687 1.03292 -0.77979 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01952014 RMS(Int)= 0.00015769 Iteration 2 RMS(Cart)= 0.00024616 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000111 ITry= 1 IFail=0 DXMaxC= 5.03D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03959 -0.00002 0.00001 -0.00000 0.00001 2.03960 R2 2.03995 0.00005 -0.00010 0.00028 0.00018 2.04013 R3 2.51793 -0.00058 0.00038 -0.00080 -0.00042 2.51751 R4 2.06368 -0.00010 0.00005 -0.00006 -0.00001 2.06367 R5 2.83667 -0.00007 0.00010 -0.00030 -0.00020 2.83647 R6 2.09963 0.00016 -0.00029 0.00089 0.00060 2.10023 R7 2.09644 0.00026 -0.00049 0.00102 0.00054 2.09698 R8 2.90212 0.00010 0.00065 -0.00096 -0.00031 2.90181 R9 2.09644 0.00026 -0.00049 0.00102 0.00054 2.09698 R10 2.09963 0.00016 -0.00029 0.00089 0.00060 2.10023 R11 2.83667 -0.00007 0.00010 -0.00030 -0.00020 2.83647 R12 2.06368 -0.00010 0.00005 -0.00006 -0.00001 2.06367 R13 2.51793 -0.00058 0.00038 -0.00080 -0.00042 2.51751 R14 2.03959 -0.00002 0.00001 -0.00000 0.00001 2.03960 R15 2.03995 0.00005 -0.00010 0.00028 0.00018 2.04013 A1 1.97367 -0.00036 0.00069 -0.00294 -0.00225 1.97142 A2 2.16215 0.00020 -0.00025 0.00160 0.00135 2.16350 A3 2.14736 0.00016 -0.00044 0.00134 0.00090 2.14826 A4 2.12124 -0.00005 -0.00017 -0.00001 -0.00018 2.12106 A5 2.15051 0.00005 -0.00012 0.00013 0.00001 2.15052 A6 2.01142 -0.00000 0.00028 -0.00013 0.00016 2.01158 A7 1.90089 -0.00011 -0.00084 -0.00057 -0.00141 1.89949 A8 1.92559 -0.00003 -0.00039 0.00028 -0.00011 1.92548 A9 1.97203 0.00002 0.00067 0.00068 0.00135 1.97338 A10 1.84118 -0.00018 0.00059 -0.00310 -0.00251 1.83867 A11 1.90496 0.00017 0.00002 0.00131 0.00133 1.90629 A12 1.91444 0.00012 -0.00006 0.00114 0.00107 1.91551 A13 1.91444 0.00012 -0.00006 0.00114 0.00107 1.91551 A14 1.90496 0.00017 0.00002 0.00131 0.00133 1.90629 A15 1.97203 0.00002 0.00067 0.00068 0.00135 1.97338 A16 1.84118 -0.00018 0.00059 -0.00310 -0.00251 1.83867 A17 1.92559 -0.00003 -0.00039 0.00028 -0.00011 1.92548 A18 1.90089 -0.00011 -0.00084 -0.00057 -0.00141 1.89949 A19 2.01142 -0.00000 0.00028 -0.00013 0.00016 2.01158 A20 2.15051 0.00005 -0.00012 0.00013 0.00001 2.15052 A21 2.12124 -0.00005 -0.00017 -0.00001 -0.00018 2.12106 A22 2.16215 0.00020 -0.00025 0.00160 0.00135 2.16350 A23 2.14736 0.00016 -0.00044 0.00134 0.00090 2.14826 A24 1.97367 -0.00036 0.00069 -0.00294 -0.00225 1.97143 D1 3.13626 0.00004 -0.00017 0.00092 0.00075 3.13701 D2 -0.01164 -0.00001 -0.00087 -0.00069 -0.00155 -0.01320 D3 -0.00409 -0.00001 -0.00048 0.00011 -0.00037 -0.00446 D4 3.13119 -0.00007 -0.00117 -0.00150 -0.00267 3.12852 D5 -1.31584 0.00019 0.02304 0.00274 0.02578 -1.29006 D6 0.69727 -0.00011 0.02306 -0.00115 0.02191 0.71917 D7 2.84739 0.00004 0.02316 0.00103 0.02420 2.87159 D8 1.81981 0.00014 0.02238 0.00123 0.02361 1.84342 D9 -2.45027 -0.00016 0.02240 -0.00266 0.01974 -2.43053 D10 -0.30014 -0.00001 0.02250 -0.00048 0.02203 -0.27812 D11 1.05085 0.00003 0.01146 0.00048 0.01194 1.06279 D12 3.06009 -0.00003 0.01215 -0.00188 0.01028 3.07037 D13 -1.10544 -0.00003 0.01155 -0.00122 0.01032 -1.09512 D14 -1.06680 0.00003 0.01207 -0.00018 0.01190 -1.05491 D15 0.94244 -0.00003 0.01276 -0.00253 0.01023 0.95266 D16 3.06009 -0.00003 0.01215 -0.00188 0.01028 3.07037 D17 -3.07604 0.00009 0.01138 0.00218 0.01356 -3.06248 D18 -1.06680 0.00003 0.01207 -0.00018 0.01190 -1.05491 D19 1.05085 0.00003 0.01146 0.00048 0.01194 1.06279 D20 -0.30014 -0.00001 0.02250 -0.00048 0.02203 -0.27811 D21 2.84740 0.00004 0.02316 0.00103 0.02420 2.87159 D22 -2.45027 -0.00016 0.02240 -0.00266 0.01974 -2.43053 D23 0.69727 -0.00011 0.02306 -0.00115 0.02191 0.71918 D24 1.81981 0.00014 0.02238 0.00123 0.02361 1.84342 D25 -1.31584 0.00019 0.02304 0.00274 0.02578 -1.29005 D26 -0.01164 -0.00001 -0.00087 -0.00068 -0.00155 -0.01320 D27 3.13119 -0.00007 -0.00117 -0.00150 -0.00267 3.12852 D28 3.13626 0.00004 -0.00017 0.00092 0.00075 3.13701 D29 -0.00409 -0.00001 -0.00048 0.00011 -0.00037 -0.00446 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.050298 0.001800 NO RMS Displacement 0.019442 0.001200 NO Predicted change in Energy=-7.411014D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:58 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 2.685457 -0.671046 -0.245586 2 1 0 3.170628 -0.166629 -1.067219 3 1 0 3.251253 -1.512503 0.125009 4 6 0 1.511599 -0.302321 0.265183 5 1 0 1.054328 -0.844831 1.095336 6 6 0 0.730274 0.876766 -0.237077 7 1 0 1.226881 1.809379 0.107607 8 1 0 0.764726 0.918051 -1.345446 9 6 0 -0.730266 0.876781 0.237052 10 1 0 -0.764718 0.918098 1.345420 11 1 0 -1.226862 1.809390 -0.107659 12 6 0 -1.511605 -0.302311 -0.265175 13 1 0 -1.054339 -0.844851 -1.095311 14 6 0 -2.685468 -0.671006 0.245603 15 1 0 -3.170634 -0.166559 1.067221 16 1 0 -3.251274 -1.512468 -0.124967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079309 0.000000 3 H 1.079591 1.799801 0.000000 4 C 1.332211 2.132155 2.123814 0.000000 5 H 2.118692 3.100860 2.492750 1.092047 0.000000 6 C 2.493699 2.780852 3.492141 1.500993 2.200961 7 H 2.899086 3.010478 3.890153 2.136626 2.837290 8 H 2.724726 2.653735 3.775268 2.154357 3.024738 9 C 3.780989 4.243443 4.644753 2.533186 2.624000 10 H 4.118299 4.741773 4.850284 2.799634 2.545464 11 H 4.634418 4.915621 5.580558 3.478147 3.700799 12 C 4.213274 4.752367 4.929668 3.069371 2.954543 13 H 3.839052 4.279150 4.524717 2.954542 3.040626 14 C 5.393339 6.022605 5.997276 4.213275 3.839054 15 H 6.022605 6.690848 6.628723 4.752368 4.279153 16 H 5.997276 6.628722 6.507331 4.929668 4.524719 6 7 8 9 10 6 C 0.000000 7 H 1.111392 0.000000 8 H 1.109673 1.766187 0.000000 9 C 1.535571 2.171847 2.177385 0.000000 10 H 2.177385 2.508591 3.095151 1.109673 0.000000 11 H 2.171847 2.463167 2.508590 1.111392 1.766187 12 C 2.533186 3.478147 2.799634 1.500993 2.154357 13 H 2.624000 3.700799 2.545465 2.200961 3.024738 14 C 3.780989 4.634418 4.118299 2.493699 2.724726 15 H 4.243443 4.915621 4.741773 2.780852 2.653735 16 H 4.644753 5.580558 4.850284 3.492141 3.775268 11 12 13 14 15 11 H 0.000000 12 C 2.136626 0.000000 13 H 2.837291 1.092047 0.000000 14 C 2.899085 1.332211 2.118692 0.000000 15 H 3.010477 2.132155 3.100859 1.079309 0.000000 16 H 3.890152 2.123814 2.492750 1.079591 1.799801 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= 2.18D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.695884 -0.654684 -0.065083 2 1 0 3.235021 -0.150253 -0.852350 3 1 0 3.235580 -1.496143 0.342583 4 6 0 1.490434 -0.285973 0.365880 5 1 0 0.978564 -0.828498 1.163516 6 6 0 0.744515 0.893116 -0.187595 7 1 0 1.216901 1.825727 0.189607 8 1 0 0.853164 0.934417 -1.291163 9 6 0 -0.744515 0.893116 0.187594 10 1 0 -0.853164 0.934417 1.291163 11 1 0 -1.216901 1.825727 -0.189608 12 6 0 -1.490433 -0.285974 -0.365879 13 1 0 -0.978562 -0.828500 -1.163514 14 6 0 -2.695884 -0.654684 0.065082 15 1 0 -3.235022 -0.150251 0.852348 16 1 0 -3.235579 -1.496143 -0.342582 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7430801 1.6754174 1.5065339 Leave Link 202 at Sun Oct 4 19:19:58 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= 102.113913178 ECS= 2.824517452 EG= 0.286555245 EHC= 0.000481004 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.225466879 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 137.2244104165 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 19:19:58 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 19:19:58 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 19:19:58 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_gauche2.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000244 -0.000000 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:58 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= 0.308671306695203E-01 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.308671306695203E-01 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.61D-04 MaxDP=5.20D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.302450441982671E-01 Delta-E= -0.000622086471 Rises=F Damp=F DIIS: error= 8.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.302450441982671E-01 IErMin= 2 ErrMin= 8.18D-04 ErrMax= 8.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 1.33D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.18D-03 Coeff-Com: -0.885D+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=7.57D-04 MaxDP=5.42D-03 DE=-6.22D-04 OVMax= 6.58D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300141759542498E-01 Delta-E= -0.000230868244 Rises=F Damp=F DIIS: error= 1.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300141759542498E-01 IErMin= 3 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 3.29D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.518D+00-0.119D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.517D+00-0.119D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.06D-03 DE=-2.31D-04 OVMax= 1.47D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300076789433490E-01 Delta-E= -0.000006497011 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300076789433490E-01 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 8.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.272D+00 0.626D+00-0.941D+00 0.159D+01 Coeff: -0.272D+00 0.626D+00-0.941D+00 0.159D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.22D-04 DE=-6.50D-06 OVMax= 2.64D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300075208147348E-01 Delta-E= -0.000000158129 Rises=F Damp=F DIIS: error= 4.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300075208147348E-01 IErMin= 5 ErrMin= 4.09D-06 ErrMax= 4.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D+00-0.311D+00 0.472D+00-0.967D+00 0.167D+01 Coeff: 0.135D+00-0.311D+00 0.472D+00-0.967D+00 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=6.07D-06 MaxDP=3.94D-05 DE=-1.58D-07 OVMax= 8.11D-05 Cycle 6 Pass 1 IDiag 3: E= 0.300075084190041E-01 Delta-E= -0.000000012396 Rises=F Damp=F DIIS: error= 9.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300075084190041E-01 IErMin= 6 ErrMin= 9.77D-07 ErrMax= 9.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-11 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-01 0.104D+00-0.159D+00 0.340D+00-0.720D+00 0.148D+01 Coeff: -0.452D-01 0.104D+00-0.159D+00 0.340D+00-0.720D+00 0.148D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=6.77D-06 DE=-1.24D-08 OVMax= 1.15D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300075080067188E-01 Delta-E= -0.000000000412 Rises=F Damp=F DIIS: error= 1.90D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300075080067188E-01 IErMin= 7 ErrMin= 1.90D-07 ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 5.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.779D-02-0.180D-01 0.274D-01-0.611D-01 0.149D+00-0.470D+00 Coeff-Com: 0.136D+01 Coeff: 0.779D-02-0.180D-01 0.274D-01-0.611D-01 0.149D+00-0.470D+00 Coeff: 0.136D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=9.48D-07 DE=-4.12D-10 OVMax= 1.60D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300075079935880E-01 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300075079935880E-01 IErMin= 8 ErrMin= 3.65D-08 ErrMax= 3.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.826D-03 0.190D-02-0.292D-02 0.710D-02-0.212D-01 0.922D-01 Coeff-Com: -0.417D+00 0.134D+01 Coeff: -0.826D-03 0.190D-02-0.292D-02 0.710D-02-0.212D-01 0.922D-01 Coeff: -0.417D+00 0.134D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.52D-07 DE=-1.31D-11 OVMax= 2.38D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300075079929627E-01 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300075079929627E-01 IErMin= 9 ErrMin= 1.33D-08 ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-14 BMatP= 1.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.328D-03-0.755D-03 0.117D-02-0.301D-02 0.987D-02-0.477D-01 Coeff-Com: 0.251D+00-0.108D+01 0.187D+01 Coeff: 0.328D-03-0.755D-03 0.117D-02-0.301D-02 0.987D-02-0.477D-01 Coeff: 0.251D+00-0.108D+01 0.187D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.73D-08 MaxDP=1.52D-07 DE=-6.25D-13 OVMax= 1.57D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300075079928490E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.88D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300075079928490E-01 IErMin=10 ErrMin= 3.88D-09 ErrMax= 3.88D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 1.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.781D-04-0.128D-03 0.510D-03-0.268D-02 0.175D-01 Coeff-Com: -0.108D+00 0.525D+00-0.114D+01 0.170D+01 Coeff: -0.341D-04 0.781D-04-0.128D-03 0.510D-03-0.268D-02 0.175D-01 Coeff: -0.108D+00 0.525D+00-0.114D+01 0.170D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=5.37D-09 MaxDP=5.18D-08 DE=-1.14D-13 OVMax= 5.49D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300075079928E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0006 KE=-5.059655471463D+01 PE=-2.027766911248D+02 EE= 1.161788429309D+02 Leave Link 502 at Sun Oct 4 19:19:58 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 19:19:58 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 19:19:58 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 19:19:58 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole = 1.50556607D-07 2.73303827D-01 1.23225381D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486313 0.000177047 0.000219092 2 1 0.000088379 -0.000084426 0.000021967 3 1 0.000092989 -0.000012477 -0.000093468 4 6 0.000264509 -0.000076549 -0.000100910 5 1 0.000035721 0.000013928 -0.000059689 6 6 -0.000314081 -0.000186285 0.000341461 7 1 0.000037943 0.000106951 -0.000141586 8 1 0.000081465 0.000061822 -0.000129926 9 6 0.000314098 -0.000186353 -0.000341441 10 1 -0.000081462 0.000061831 0.000129919 11 1 -0.000037958 0.000106976 0.000141571 12 6 -0.000264510 -0.000076525 0.000100920 13 1 -0.000035721 0.000013926 0.000059680 14 6 0.000486325 0.000177045 -0.000219088 15 1 -0.000088385 -0.000084433 -0.000021967 16 1 -0.000092999 -0.000012478 0.000093467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486325 RMS 0.000176785 Leave Link 716 at Sun Oct 4 19:19:58 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 0.000347465 RMS 0.000084901 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 = .84901D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -8.40D-06 DEPred=-7.41D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 3.0911D+00 2.6090D-01 Trust test= 1.13D+00 RLast= 8.70D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00206 0.00656 0.01749 0.01856 Eigenvalues --- 0.03086 0.03204 0.03204 0.03284 0.03916 Eigenvalues --- 0.03930 0.04952 0.05326 0.09396 0.09475 Eigenvalues --- 0.12328 0.12920 0.14120 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16262 0.21899 0.21899 Eigenvalues --- 0.22000 0.22041 0.28553 0.31522 0.33310 Eigenvalues --- 0.35100 0.35167 0.35404 0.35411 0.36370 Eigenvalues --- 0.36381 0.36656 0.36776 0.36818 0.36984 Eigenvalues --- 0.63025 0.88380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.17931149D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -8.40D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1672737044D-01 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 5.76D-10 Info= 0 Equed=R FErr= 2.42D-07 BErr= 6.34D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.10D-09 Info= 0 Equed=R FErr= 1.40D-07 BErr= 4.21D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.29D-09 Info= 0 Equed=N FErr= 5.39D-08 BErr= 8.09D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.61D-09 Info= 0 Equed=N FErr= 3.03D-08 BErr= 6.54D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.80D-07 Info= 0 Equed=N FErr= 2.68D-10 BErr= 6.36D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.35D-06 Info= 0 Equed=N FErr= 3.82D-12 BErr= 8.54D-17 RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.29289 -0.82201 -0.42975 -0.04113 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03694276 RMS(Int)= 0.00043084 Iteration 2 RMS(Cart)= 0.00066374 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000132 ITry= 1 IFail=0 DXMaxC= 9.54D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03960 -0.00002 -0.00000 -0.00000 -0.00001 2.03959 R2 2.04013 0.00003 -0.00011 0.00019 0.00008 2.04021 R3 2.51751 -0.00035 0.00023 -0.00055 -0.00032 2.51719 R4 2.06367 -0.00007 -0.00000 -0.00017 -0.00017 2.06350 R5 2.83647 -0.00002 -0.00018 0.00002 -0.00017 2.83630 R6 2.10023 0.00006 0.00001 0.00026 0.00026 2.10049 R7 2.09698 0.00013 0.00075 0.00009 0.00084 2.09782 R8 2.90181 -0.00021 0.00081 -0.00230 -0.00149 2.90032 R9 2.09698 0.00013 0.00075 0.00009 0.00084 2.09782 R10 2.10023 0.00006 0.00001 0.00026 0.00026 2.10049 R11 2.83647 -0.00002 -0.00018 0.00002 -0.00017 2.83630 R12 2.06367 -0.00007 -0.00000 -0.00017 -0.00017 2.06350 R13 2.51751 -0.00035 0.00023 -0.00055 -0.00032 2.51719 R14 2.03960 -0.00002 -0.00000 -0.00000 -0.00001 2.03959 R15 2.04013 0.00003 -0.00011 0.00019 0.00008 2.04021 A1 1.97142 -0.00017 0.00093 -0.00224 -0.00131 1.97011 A2 2.16350 0.00008 -0.00059 0.00120 0.00061 2.16411 A3 2.14826 0.00009 -0.00034 0.00104 0.00070 2.14896 A4 2.12106 -0.00003 0.00001 -0.00027 -0.00026 2.12080 A5 2.15052 0.00002 -0.00129 0.00059 -0.00070 2.14982 A6 2.01158 0.00001 0.00128 -0.00030 0.00098 2.01256 A7 1.89949 0.00005 0.00090 0.00055 0.00145 1.90094 A8 1.92548 -0.00001 -0.00196 0.00021 -0.00175 1.92373 A9 1.97338 -0.00003 0.00122 0.00012 0.00134 1.97471 A10 1.83867 -0.00009 0.00017 -0.00205 -0.00187 1.83679 A11 1.90629 0.00003 -0.00033 0.00076 0.00042 1.90671 A12 1.91551 0.00005 -0.00005 0.00027 0.00021 1.91573 A13 1.91551 0.00005 -0.00005 0.00027 0.00021 1.91573 A14 1.90629 0.00003 -0.00033 0.00076 0.00042 1.90671 A15 1.97338 -0.00003 0.00122 0.00012 0.00134 1.97471 A16 1.83867 -0.00009 0.00017 -0.00205 -0.00187 1.83679 A17 1.92548 -0.00001 -0.00196 0.00021 -0.00175 1.92373 A18 1.89949 0.00005 0.00090 0.00055 0.00145 1.90094 A19 2.01158 0.00001 0.00128 -0.00030 0.00098 2.01256 A20 2.15052 0.00002 -0.00129 0.00059 -0.00070 2.14982 A21 2.12106 -0.00003 0.00001 -0.00027 -0.00026 2.12080 A22 2.16350 0.00008 -0.00059 0.00120 0.00061 2.16411 A23 2.14826 0.00009 -0.00034 0.00104 0.00070 2.14896 A24 1.97143 -0.00017 0.00093 -0.00224 -0.00131 1.97011 D1 3.13701 -0.00000 0.00218 -0.00258 -0.00040 3.13661 D2 -0.01320 0.00001 0.00148 0.00004 0.00152 -0.01168 D3 -0.00446 0.00001 0.00108 -0.00045 0.00063 -0.00383 D4 3.12852 0.00003 0.00038 0.00217 0.00255 3.13107 D5 -1.29006 0.00004 0.05147 -0.00003 0.05145 -1.23861 D6 0.71917 -0.00004 0.05112 -0.00206 0.04906 0.76823 D7 2.87159 -0.00000 0.05045 -0.00146 0.04899 2.92058 D8 1.84342 0.00006 0.05081 0.00244 0.05325 1.89667 D9 -2.43053 -0.00003 0.05045 0.00041 0.05086 -2.37967 D10 -0.27812 0.00001 0.04979 0.00101 0.05079 -0.22732 D11 1.06279 0.00002 -0.01114 0.00073 -0.01040 1.05239 D12 3.07037 -0.00003 -0.01114 -0.00115 -0.01229 3.05807 D13 -1.09512 0.00002 -0.00942 0.00017 -0.00925 -1.10436 D14 -1.05491 -0.00003 -0.01286 -0.00059 -0.01345 -1.06836 D15 0.95266 -0.00009 -0.01287 -0.00247 -0.01534 0.93732 D16 3.07037 -0.00003 -0.01114 -0.00115 -0.01229 3.05807 D17 -3.06248 0.00002 -0.01286 0.00130 -0.01156 -3.07404 D18 -1.05491 -0.00003 -0.01286 -0.00059 -0.01345 -1.06836 D19 1.06279 0.00002 -0.01114 0.00073 -0.01040 1.05239 D20 -0.27811 0.00001 0.04978 0.00101 0.05079 -0.22733 D21 2.87159 -0.00000 0.05045 -0.00146 0.04898 2.92058 D22 -2.43053 -0.00003 0.05045 0.00041 0.05086 -2.37967 D23 0.71918 -0.00004 0.05111 -0.00206 0.04905 0.76823 D24 1.84342 0.00006 0.05080 0.00244 0.05324 1.89667 D25 -1.29005 0.00004 0.05147 -0.00003 0.05144 -1.23861 D26 -0.01320 0.00001 0.00148 0.00004 0.00152 -0.01168 D27 3.12852 0.00003 0.00038 0.00217 0.00255 3.13107 D28 3.13701 -0.00000 0.00218 -0.00258 -0.00040 3.13661 D29 -0.00446 0.00001 0.00108 -0.00045 0.00063 -0.00383 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.095370 0.001800 NO RMS Displacement 0.036828 0.001200 NO Predicted change in Energy=-2.699683D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:58 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 2.710412 -0.648208 -0.241079 2 1 0 3.206032 -0.116162 -1.038694 3 1 0 3.283176 -1.488007 0.122631 4 6 0 1.517971 -0.313349 0.249110 5 1 0 1.051365 -0.883926 1.054770 6 6 0 0.726649 0.861664 -0.246744 7 1 0 1.226000 1.797920 0.084280 8 1 0 0.746374 0.896929 -1.356125 9 6 0 -0.726641 0.861680 0.246718 10 1 0 -0.746366 0.896977 1.356098 11 1 0 -1.225980 1.797933 -0.084333 12 6 0 -1.517978 -0.313336 -0.249103 13 1 0 -1.051381 -0.883940 -1.054749 14 6 0 -2.710422 -0.648169 0.241099 15 1 0 -3.206033 -0.116096 1.038701 16 1 0 -3.283196 -1.487971 -0.122588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079306 0.000000 3 H 1.079633 1.799052 0.000000 4 C 1.332041 2.132340 2.124092 0.000000 5 H 2.118308 3.100749 2.492946 1.091956 0.000000 6 C 2.493002 2.780408 3.491880 1.500905 2.201468 7 H 2.879736 2.974106 3.876953 2.137726 2.857384 8 H 2.736461 2.678998 3.782856 2.153349 3.012786 9 C 3.785637 4.251398 4.649201 2.533571 2.619426 10 H 4.109487 4.731060 4.842190 2.795985 2.548382 11 H 4.637171 4.921108 5.583254 3.478213 3.698138 12 C 4.241637 4.793601 4.956725 3.076557 2.937206 13 H 3.855997 4.326119 4.532053 2.937208 2.978525 14 C 5.442236 6.076621 6.053311 4.241636 3.855992 15 H 6.076620 6.740190 6.695608 4.793598 4.326114 16 H 6.053312 6.695611 6.570950 4.956723 4.532048 6 7 8 9 10 6 C 0.000000 7 H 1.111532 0.000000 8 H 1.110116 1.765388 0.000000 9 C 1.534783 2.171575 2.177183 0.000000 10 H 2.177183 2.513851 3.095873 1.110116 0.000000 11 H 2.171575 2.457771 2.513851 1.111532 1.765388 12 C 2.533571 3.478213 2.795985 1.500905 2.153349 13 H 2.619427 3.698138 2.548381 2.201468 3.012786 14 C 3.785636 4.637171 4.109488 2.493002 2.736460 15 H 4.251397 4.921107 4.731061 2.780408 2.678996 16 H 4.649200 5.583254 4.842190 3.491880 3.782856 11 12 13 14 15 11 H 0.000000 12 C 2.137726 0.000000 13 H 2.857383 1.091956 0.000000 14 C 2.879737 1.332041 2.118308 0.000000 15 H 2.974109 2.132340 3.100749 1.079306 0.000000 16 H 3.876954 2.124092 2.492946 1.079633 1.799052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.15D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720514 -0.631130 -0.057347 2 1 0 3.268906 -0.099069 -0.819632 3 1 0 3.267392 -1.470932 0.344231 4 6 0 1.497667 -0.296286 0.351132 5 1 0 0.977679 -0.866878 1.123405 6 6 0 0.741660 0.878730 -0.197055 7 1 0 1.217489 1.814983 0.166977 8 1 0 0.836320 0.914011 -1.302565 9 6 0 -0.741660 0.878730 0.197055 10 1 0 -0.836320 0.914009 1.302566 11 1 0 -1.217488 1.814985 -0.166974 12 6 0 -1.497667 -0.296284 -0.351134 13 1 0 -0.977681 -0.866873 -1.123410 14 6 0 -2.720513 -0.631131 0.057348 15 1 0 -3.268903 -0.099073 0.819637 16 1 0 -3.267392 -1.470932 -0.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0291893 1.6535821 1.4930704 Leave Link 202 at Sun Oct 4 19:19:58 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= 102.050749639 ECS= 2.824761255 EG= 0.286613493 EHC= 0.000480989 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.162605376 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 137.1615489135 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 19:19:59 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 19:19:59 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 19:19:59 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_gauche2.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000149 0.000000 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 19:19:59 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= 0.325952362895805E-01 DIIS: error= 2.96D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.325952362895805E-01 IErMin= 1 ErrMin= 2.96D-03 ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-04 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-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=1.32D-03 MaxDP=9.16D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.306945273551662E-01 Delta-E= -0.001900708934 Rises=F Damp=F DIIS: error= 1.38D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.306945273551662E-01 IErMin= 2 ErrMin= 1.38D-03 ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-05 BMatP= 4.17D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 Coeff-Com: -0.860D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.848D+00 0.185D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=1.27D-03 MaxDP=8.69D-03 DE=-1.90D-03 OVMax= 1.12D-02 Cycle 3 Pass 1 IDiag 3: E= 0.300210011577917E-01 Delta-E= -0.000673526197 Rises=F Damp=F DIIS: error= 2.32D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300210011577917E-01 IErMin= 3 ErrMin= 2.32D-04 ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-06 BMatP= 9.96D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03 Coeff-Com: 0.505D+00-0.118D+01 0.167D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.504D+00-0.117D+01 0.167D+01 Gap= 0.413 Goal= None Shift= 0.000 RMSDP=2.32D-04 MaxDP=1.71D-03 DE=-6.74D-04 OVMax= 2.24D-03 Cycle 4 Pass 1 IDiag 3: E= 0.300022279170662E-01 Delta-E= -0.000018773241 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.300022279170662E-01 IErMin= 4 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 2.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00 0.589D+00-0.907D+00 0.157D+01 Coeff: -0.251D+00 0.589D+00-0.907D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.25D-05 MaxDP=2.26D-04 DE=-1.88D-05 OVMax= 4.10D-04 Cycle 5 Pass 1 IDiag 3: E= 0.300017798152226E-01 Delta-E= -0.000000448102 Rises=F Damp=F DIIS: error= 7.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.300017798152226E-01 IErMin= 5 ErrMin= 7.30D-06 ErrMax= 7.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 6.27D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D+00-0.279D+00 0.435D+00-0.898D+00 0.162D+01 Coeff: 0.119D+00-0.279D+00 0.435D+00-0.898D+00 0.162D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.27D-06 MaxDP=5.94D-05 DE=-4.48D-07 OVMax= 1.24D-04 Cycle 6 Pass 1 IDiag 3: E= 0.300017481516761E-01 Delta-E= -0.000000031664 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.300017481516761E-01 IErMin= 6 ErrMin= 1.86D-06 ErrMax= 1.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 3.85D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-01 0.804D-01-0.126D+00 0.276D+00-0.664D+00 0.147D+01 Coeff: -0.343D-01 0.804D-01-0.126D+00 0.276D+00-0.664D+00 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.35D-05 DE=-3.17D-08 OVMax= 2.49D-05 Cycle 7 Pass 1 IDiag 3: E= 0.300017465678479E-01 Delta-E= -0.000000001584 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.300017465678479E-01 IErMin= 7 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 2.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.280D-02-0.656D-02 0.105D-01-0.272D-01 0.109D+00-0.501D+00 Coeff-Com: 0.141D+01 Coeff: 0.280D-02-0.656D-02 0.105D-01-0.272D-01 0.109D+00-0.501D+00 Coeff: 0.141D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=2.58D-06 DE=-1.58D-09 OVMax= 4.20D-06 Cycle 8 Pass 1 IDiag 3: E= 0.300017464979305E-01 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 6.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.300017464979305E-01 IErMin= 8 ErrMin= 6.73D-08 ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-13 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.506D-04-0.122D-03 0.112D-03 0.133D-02-0.183D-01 0.127D+00 Coeff-Com: -0.468D+00 0.136D+01 Coeff: 0.506D-04-0.122D-03 0.112D-03 0.133D-02-0.183D-01 0.127D+00 Coeff: -0.468D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.81D-08 MaxDP=3.02D-07 DE=-6.99D-11 OVMax= 4.88D-07 Cycle 9 Pass 1 IDiag 3: E= 0.300017464959126E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.300017464959126E-01 IErMin= 9 ErrMin= 1.98D-08 ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-14 BMatP= 3.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-05 0.116D-04 0.260D-04-0.862D-03 0.981D-02-0.666D-01 Coeff-Com: 0.255D+00-0.940D+00 0.174D+01 Coeff: -0.429D-05 0.116D-04 0.260D-04-0.862D-03 0.981D-02-0.666D-01 Coeff: 0.255D+00-0.940D+00 0.174D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.88D-07 DE=-2.02D-12 OVMax= 1.80D-07 Cycle 10 Pass 1 IDiag 3: E= 0.300017464957705E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 5.99D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.300017464957705E-01 IErMin=10 ErrMin= 5.99D-09 ErrMax= 5.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-15 BMatP= 3.79D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.683D-04 0.864D-04 0.199D-03-0.423D-02 0.310D-01 Coeff-Com: -0.123D+00 0.486D+00-0.110D+01 0.171D+01 Coeff: 0.287D-04-0.683D-04 0.864D-04 0.199D-03-0.423D-02 0.310D-01 Coeff: -0.123D+00 0.486D+00-0.110D+01 0.171D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=8.08D-08 DE=-1.42D-13 OVMax= 8.17D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.300017464958E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0006 KE=-5.059826197866D+01 PE=-2.026466385921D+02 EE= 1.161133534037D+02 Leave Link 502 at Sun Oct 4 19:19:59 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 19:19:59 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 19:19:59 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 19:19:59 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-1.64280419D-07 2.65532274D-01-6.33858106D-08 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190315 -0.000002528 0.000046178 2 1 0.000050849 -0.000005507 0.000026019 3 1 0.000048866 0.000004981 -0.000022861 4 6 0.000104836 -0.000061446 -0.000073454 5 1 0.000021808 0.000017550 0.000004640 6 6 0.000026630 0.000021412 0.000087649 7 1 -0.000020247 0.000034933 -0.000084214 8 1 0.000056053 -0.000009393 -0.000031426 9 6 -0.000026619 0.000021384 -0.000087640 10 1 -0.000056049 -0.000009382 0.000031428 11 1 0.000020238 0.000034933 0.000084204 12 6 -0.000104838 -0.000061436 0.000073458 13 1 -0.000021811 0.000017553 -0.000004641 14 6 0.000190313 -0.000002521 -0.000046186 15 1 -0.000050848 -0.000005514 -0.000026016 16 1 -0.000048866 0.000004981 0.000022862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190315 RMS 0.000060326 Leave Link 716 at Sun Oct 4 19:19:59 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 0.000108514 RMS 0.000034796 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 = .34796D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.76D-06 DEPred=-2.70D-06 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 3.0911D+00 5.3913D-01 Trust test= 2.13D+00 RLast= 1.80D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00203 0.00656 0.01748 0.01839 Eigenvalues --- 0.03117 0.03204 0.03204 0.03316 0.03897 Eigenvalues --- 0.03919 0.04570 0.05320 0.09319 0.09491 Eigenvalues --- 0.12576 0.12930 0.13548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16245 0.21807 0.21897 Eigenvalues --- 0.22000 0.22197 0.28986 0.31522 0.33477 Eigenvalues --- 0.35021 0.35167 0.35404 0.35770 0.36342 Eigenvalues --- 0.36381 0.36656 0.36767 0.36818 0.37061 Eigenvalues --- 0.63025 0.87385 Eigenvalue 1 is 9.87D-05 Eigenvector: D8 D24 D5 D25 D9 1 0.28867 0.28864 0.28425 0.28422 0.28268 D22 D10 D20 D6 D23 1 0.28265 0.27916 0.27913 0.27825 0.27822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.64800006D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -5.76D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2098460762D-01 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.54D-10 Info= 0 Equed=R FErr= 8.84D-07 BErr= 8.55D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.83D-10 Info= 0 Equed=R FErr= 7.56D-07 BErr= 8.48D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.99D-10 Info= 0 Equed=R FErr= 1.86D-07 BErr= 8.50D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.35D-09 Info= 0 Equed=R FErr= 8.16D-08 BErr= 3.72D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.88D-08 Info= 0 Equed=N FErr= 8.04D-09 BErr= 3.17D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.56D-06 Info= 0 Equed=N FErr= 4.21D-11 BErr= 4.37D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43861 0.53121 -0.49282 -0.88367 0.40667 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03459758 RMS(Int)= 0.00032751 Iteration 2 RMS(Cart)= 0.00053190 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000174 ITry= 1 IFail=0 DXMaxC= 8.67D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03959 0.00000 -0.00001 0.00003 0.00002 2.03961 R2 2.04021 0.00001 0.00003 0.00000 0.00003 2.04024 R3 2.51719 -0.00010 -0.00021 0.00008 -0.00013 2.51706 R4 2.06350 -0.00002 -0.00011 -0.00004 -0.00014 2.06335 R5 2.83630 0.00005 -0.00027 0.00033 0.00006 2.83636 R6 2.10049 -0.00000 0.00031 -0.00034 -0.00003 2.10046 R7 2.09782 0.00003 0.00120 -0.00052 0.00068 2.09849 R8 2.90032 0.00011 -0.00045 0.00033 -0.00012 2.90020 R9 2.09782 0.00003 0.00120 -0.00052 0.00068 2.09849 R10 2.10049 -0.00000 0.00031 -0.00034 -0.00003 2.10046 R11 2.83630 0.00005 -0.00027 0.00033 0.00006 2.83636 R12 2.06350 -0.00002 -0.00011 -0.00004 -0.00014 2.06335 R13 2.51719 -0.00010 -0.00021 0.00008 -0.00013 2.51706 R14 2.03959 0.00000 -0.00001 0.00003 0.00002 2.03961 R15 2.04021 0.00001 0.00003 0.00000 0.00003 2.04024 A1 1.97011 -0.00006 -0.00041 -0.00017 -0.00058 1.96953 A2 2.16411 0.00002 0.00006 0.00009 0.00014 2.16425 A3 2.14896 0.00004 0.00035 0.00009 0.00044 2.14940 A4 2.12080 -0.00002 -0.00002 -0.00027 -0.00029 2.12050 A5 2.14982 0.00003 -0.00116 0.00054 -0.00062 2.14919 A6 2.01256 -0.00001 0.00119 -0.00027 0.00092 2.01347 A7 1.90094 0.00004 0.00168 0.00033 0.00200 1.90294 A8 1.92373 -0.00004 -0.00195 -0.00034 -0.00229 1.92144 A9 1.97471 -0.00000 0.00115 -0.00003 0.00111 1.97582 A10 1.83679 -0.00003 -0.00115 -0.00009 -0.00124 1.83556 A11 1.90671 -0.00001 0.00000 0.00006 0.00005 1.90676 A12 1.91573 0.00004 0.00015 0.00008 0.00022 1.91595 A13 1.91573 0.00004 0.00014 0.00008 0.00022 1.91595 A14 1.90671 -0.00001 0.00000 0.00006 0.00005 1.90676 A15 1.97471 -0.00000 0.00115 -0.00003 0.00111 1.97582 A16 1.83679 -0.00003 -0.00115 -0.00009 -0.00124 1.83556 A17 1.92373 -0.00004 -0.00195 -0.00034 -0.00229 1.92144 A18 1.90094 0.00004 0.00168 0.00033 0.00200 1.90294 A19 2.01256 -0.00001 0.00119 -0.00027 0.00092 2.01347 A20 2.14982 0.00003 -0.00116 0.00054 -0.00062 2.14919 A21 2.12080 -0.00002 -0.00002 -0.00027 -0.00029 2.12050 A22 2.16411 0.00002 0.00006 0.00009 0.00014 2.16425 A23 2.14896 0.00004 0.00035 0.00009 0.00044 2.14940 A24 1.97011 -0.00006 -0.00041 -0.00017 -0.00058 1.96953 D1 3.13661 0.00004 0.00151 0.00021 0.00171 3.13832 D2 -0.01168 0.00003 0.00213 0.00041 0.00254 -0.00914 D3 -0.00383 -0.00000 0.00129 -0.00059 0.00071 -0.00312 D4 3.13107 -0.00001 0.00191 -0.00038 0.00153 3.13260 D5 -1.23861 0.00002 0.04761 0.00003 0.04764 -1.19097 D6 0.76823 -0.00002 0.04611 -0.00008 0.04603 0.81426 D7 2.92058 0.00001 0.04566 -0.00026 0.04539 2.96597 D8 1.89667 0.00002 0.04819 0.00022 0.04842 1.94509 D9 -2.37967 -0.00002 0.04669 0.00012 0.04680 -2.33287 D10 -0.22732 0.00000 0.04624 -0.00007 0.04617 -0.18115 D11 1.05239 0.00001 -0.01833 0.00016 -0.01817 1.03422 D12 3.05807 -0.00001 -0.01963 0.00013 -0.01950 3.03858 D13 -1.10436 0.00003 -0.01672 0.00057 -0.01615 -1.12051 D14 -1.06836 -0.00003 -0.02123 -0.00028 -0.02151 -1.08987 D15 0.93732 -0.00005 -0.02253 -0.00031 -0.02284 0.91448 D16 3.05807 -0.00001 -0.01963 0.00013 -0.01950 3.03858 D17 -3.07404 -0.00001 -0.01993 -0.00025 -0.02018 -3.09422 D18 -1.06836 -0.00003 -0.02123 -0.00028 -0.02151 -1.08987 D19 1.05239 0.00001 -0.01833 0.00016 -0.01817 1.03422 D20 -0.22733 0.00000 0.04623 -0.00007 0.04616 -0.18116 D21 2.92058 0.00001 0.04565 -0.00026 0.04539 2.96597 D22 -2.37967 -0.00002 0.04668 0.00011 0.04680 -2.33287 D23 0.76823 -0.00002 0.04610 -0.00008 0.04602 0.81425 D24 1.89667 0.00002 0.04819 0.00022 0.04841 1.94508 D25 -1.23861 0.00002 0.04761 0.00003 0.04764 -1.19098 D26 -0.01168 0.00003 0.00213 0.00041 0.00254 -0.00914 D27 3.13107 -0.00001 0.00191 -0.00038 0.00153 3.13260 D28 3.13661 0.00004 0.00151 0.00021 0.00171 3.13832 D29 -0.00383 -0.00000 0.00129 -0.00059 0.00071 -0.00312 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.086676 0.001800 NO RMS Displacement 0.034555 0.001200 NO Predicted change in Energy=-2.361677D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:19:59 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 2.734005 -0.626460 -0.235726 2 1 0 3.236381 -0.070295 -1.012399 3 1 0 3.315044 -1.462243 0.124132 4 6 0 1.525848 -0.322525 0.235572 5 1 0 1.054091 -0.916155 1.021224 6 6 0 0.723032 0.846075 -0.257054 7 1 0 1.223498 1.787654 0.056690 8 1 0 0.727106 0.870807 -1.367246 9 6 0 -0.723025 0.846093 0.257027 10 1 0 -0.727098 0.870856 1.367218 11 1 0 -1.223478 1.787669 -0.056745 12 6 0 -1.525857 -0.322510 -0.235566 13 1 0 -1.054111 -0.916165 -1.021207 14 6 0 -2.734014 -0.626421 0.235747 15 1 0 -3.236378 -0.070233 1.012410 16 1 0 -3.315065 -1.462207 -0.124086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079315 0.000000 3 H 1.079647 1.798724 0.000000 4 C 1.331969 2.132363 2.124288 0.000000 5 H 2.118008 3.100563 2.492970 1.091880 0.000000 6 C 2.492554 2.779784 3.491728 1.500940 2.202056 7 H 2.862705 2.940513 3.865352 2.139221 2.875692 8 H 2.747688 2.703340 3.790086 2.151988 3.000823 9 C 3.789759 4.257711 4.653179 2.534473 2.616802 10 H 4.097636 4.717786 4.829859 2.789363 2.546715 11 H 4.639151 4.925002 5.585054 3.478097 3.695944 12 C 4.270692 4.831768 4.986251 3.087859 2.930540 13 H 3.879528 4.373087 4.549673 2.930545 2.935309 14 C 5.488308 6.124766 6.107550 4.270688 3.879517 15 H 6.124762 6.782069 6.756321 4.831762 4.373075 16 H 6.107551 6.756327 6.634754 4.986248 4.549662 6 7 8 9 10 6 C 0.000000 7 H 1.111518 0.000000 8 H 1.110474 1.764825 0.000000 9 C 1.534718 2.171549 2.177557 0.000000 10 H 2.177556 2.522464 3.097096 1.110474 0.000000 11 H 2.171549 2.449604 2.522465 1.111518 1.764825 12 C 2.534473 3.478097 2.789363 1.500940 2.151989 13 H 2.616803 3.695944 2.546712 2.202056 3.000826 14 C 3.789758 4.639151 4.097637 2.492554 2.747685 15 H 4.257709 4.925001 4.717788 2.779784 2.703335 16 H 4.653179 5.585054 4.829860 3.491728 3.790085 11 12 13 14 15 11 H 0.000000 12 C 2.139221 0.000000 13 H 2.875689 1.091880 0.000000 14 C 2.862708 1.331969 2.118008 0.000000 15 H 2.940520 2.132363 3.100563 1.079315 0.000000 16 H 3.865354 2.124288 2.492970 1.079647 1.798724 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= 1.73D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.743685 -0.608727 -0.050747 2 1 0 3.297311 -0.052546 -0.791748 3 1 0 3.299128 -1.444513 0.347477 4 6 0 1.506482 -0.304807 0.337973 5 1 0 0.982799 -0.898453 1.089998 6 6 0 0.738723 0.863797 -0.207675 7 1 0 1.216875 1.805373 0.139135 8 1 0 0.817687 0.888547 -1.315061 9 6 0 -0.738722 0.863797 0.207676 10 1 0 -0.817687 0.888542 1.315063 11 1 0 -1.216873 1.805376 -0.139129 12 6 0 -1.506484 -0.304802 -0.337977 13 1 0 -0.982805 -0.898441 -1.090011 14 6 0 -2.743684 -0.608728 0.050749 15 1 0 -3.297305 -0.052555 0.791759 16 1 0 -3.299129 -1.444511 -0.347480 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3127242 1.6322033 1.4802533 Leave Link 202 at Sun Oct 4 19:19:59 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= 101.977738712 ECS= 2.824554677 EG= 0.286602026 EHC= 0.000480907 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.089376322 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 137.0883198596 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 19:19:59 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 19:19:59 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 19:19:59 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_gauche2.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000355 0.000000 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:19:59 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= 0.321212896438681E-01 DIIS: error= 2.78D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.321212896438681E-01 IErMin= 1 ErrMin= 2.78D-03 ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-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=1.20D-03 MaxDP=7.76D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.305497698645922E-01 Delta-E= -0.001571519779 Rises=F Damp=F DIIS: error= 1.29D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.305497698645922E-01 IErMin= 2 ErrMin= 1.29D-03 ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-05 BMatP= 3.53D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02 Coeff-Com: -0.837D+00 0.184D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.826D+00 0.183D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=7.25D-03 DE=-1.57D-03 OVMax= 9.64D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300141977994315E-01 Delta-E= -0.000535572065 Rises=F Damp=F DIIS: error= 2.17D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300141977994315E-01 IErMin= 3 ErrMin= 2.17D-04 ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 8.16D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03 Coeff-Com: 0.486D+00-0.115D+01 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.485D+00-0.115D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.02D-04 MaxDP=1.42D-03 DE=-5.36D-04 OVMax= 1.94D-03 Cycle 4 Pass 1 IDiag 3: E= 0.299994572226296E-01 Delta-E= -0.000014740577 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299994572226296E-01 IErMin= 4 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-08 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D+00 0.589D+00-0.930D+00 0.159D+01 Coeff: -0.248D+00 0.589D+00-0.930D+00 0.159D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.04D-05 MaxDP=2.18D-04 DE=-1.47D-05 OVMax= 3.52D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299990682530904E-01 Delta-E= -0.000000388970 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299990682530904E-01 IErMin= 5 ErrMin= 6.20D-06 ErrMax= 6.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 5.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.269D+00 0.428D+00-0.851D+00 0.158D+01 Coeff: 0.113D+00-0.269D+00 0.428D+00-0.851D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.46D-06 MaxDP=4.61D-05 DE=-3.89D-07 OVMax= 9.54D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299990461815867E-01 Delta-E= -0.000000022072 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299990461815867E-01 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.975D-01-0.155D+00 0.318D+00-0.746D+00 0.153D+01 Coeff: -0.411D-01 0.975D-01-0.155D+00 0.318D+00-0.746D+00 0.153D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.89D-06 MaxDP=1.21D-05 DE=-2.21D-08 OVMax= 2.25D-05 Cycle 7 Pass 1 IDiag 3: E= 0.299990448372398E-01 Delta-E= -0.000000001344 Rises=F Damp=F DIIS: error= 3.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299990448372398E-01 IErMin= 7 ErrMin= 3.67D-07 ErrMax= 3.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.722D-02-0.171D-01 0.273D-01-0.573D-01 0.167D+00-0.575D+00 Coeff-Com: 0.145D+01 Coeff: 0.722D-02-0.171D-01 0.273D-01-0.573D-01 0.167D+00-0.575D+00 Coeff: 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.31D-07 MaxDP=2.57D-06 DE=-1.34D-09 OVMax= 4.03D-06 Cycle 8 Pass 1 IDiag 3: E= 0.299990447677771E-01 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 7.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299990447677771E-01 IErMin= 8 ErrMin= 7.42D-08 ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-13 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.637D-03 0.151D-02-0.242D-02 0.557D-02-0.229D-01 0.113D+00 Coeff-Com: -0.423D+00 0.133D+01 Coeff: -0.637D-03 0.151D-02-0.242D-02 0.557D-02-0.229D-01 0.113D+00 Coeff: -0.423D+00 0.133D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=3.15D-07 DE=-6.95D-11 OVMax= 5.71D-07 Cycle 9 Pass 1 IDiag 3: E= 0.299990447656455E-01 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299990447656455E-01 IErMin= 9 ErrMin= 2.28D-08 ErrMax= 2.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 3.60D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-04 0.107D-03-0.160D-03 0.813D-04 0.375D-02-0.341D-01 Coeff-Com: 0.172D+00-0.809D+00 0.167D+01 Coeff: -0.439D-04 0.107D-03-0.160D-03 0.813D-04 0.375D-02-0.341D-01 Coeff: 0.172D+00-0.809D+00 0.167D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.98D-07 DE=-2.13D-12 OVMax= 2.48D-07 Cycle 10 Pass 1 IDiag 3: E= 0.299990447652192E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 6.24D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= 0.299990447652192E-01 IErMin=10 ErrMin= 6.24D-09 ErrMax= 6.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-15 BMatP= 4.07D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.766D-05-0.200D-04 0.259D-04 0.818D-04-0.238D-02 0.196D-01 Coeff-Com: -0.973D-01 0.470D+00-0.117D+01 0.178D+01 Coeff: 0.766D-05-0.200D-04 0.259D-04 0.818D-04-0.238D-02 0.196D-01 Coeff: -0.973D-01 0.470D+00-0.117D+01 0.178D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.54D-09 MaxDP=8.70D-08 DE=-4.26D-13 OVMax= 9.63D-08 Cycle 11 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299990447652E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 1.0006 KE=-5.059917367111D+01 PE=-2.024975240561D+02 EE= 1.160383769124D+02 Leave Link 502 at Sun Oct 4 19:20:00 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 19:20:00 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 19:20:00 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 19:20:00 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-4.11323703D-07 2.58374476D-01-3.07906767D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000201 -0.000014357 0.000021425 2 1 0.000015212 -0.000004472 -0.000007970 3 1 0.000009226 -0.000005242 -0.000010073 4 6 0.000000722 0.000032649 -0.000020925 5 1 -0.000022580 -0.000001287 0.000003233 6 6 0.000006812 0.000043206 -0.000045521 7 1 -0.000038728 -0.000036852 -0.000016135 8 1 0.000004131 -0.000013648 0.000048270 9 6 -0.000006811 0.000043211 0.000045527 10 1 -0.000004131 -0.000013644 -0.000048271 11 1 0.000038728 -0.000036858 0.000016133 12 6 -0.000000715 0.000032646 0.000020921 13 1 0.000022573 -0.000001282 -0.000003233 14 6 0.000000198 -0.000014360 -0.000021425 15 1 -0.000015210 -0.000004473 0.000007971 16 1 -0.000009225 -0.000005239 0.000010073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048271 RMS 0.000023146 Leave Link 716 at Sun Oct 4 19:20:00 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 0.000053214 RMS 0.000020931 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 = .20931D-04 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 DE= -2.70D-06 DEPred=-2.36D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 3.0911D+00 5.1803D-01 Trust test= 1.14D+00 RLast= 1.73D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00189 0.00656 0.01747 0.01863 Eigenvalues --- 0.03105 0.03204 0.03204 0.03387 0.03869 Eigenvalues --- 0.03911 0.04909 0.05316 0.09504 0.09607 Eigenvalues --- 0.12537 0.12938 0.13375 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16306 0.21848 0.21895 Eigenvalues --- 0.22000 0.22214 0.29273 0.31522 0.34073 Eigenvalues --- 0.35167 0.35175 0.35404 0.35738 0.36381 Eigenvalues --- 0.36512 0.36656 0.36814 0.36818 0.37086 Eigenvalues --- 0.63025 0.88274 Eigenvalue 1 is 7.38D-05 Eigenvector: D8 D24 D9 D22 D5 1 -0.28864 -0.28861 -0.28357 -0.28354 -0.28139 D25 D10 D20 D6 D23 1 -0.28136 -0.27945 -0.27942 -0.27632 -0.27629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.61359845D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.70D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6880753236D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.41D-10 Info= 0 Equed=R FErr= 2.84D-07 BErr= 5.65D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.31D-10 Info= 0 Equed=R FErr= 1.38D-07 BErr= 5.67D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.14D-09 Info= 0 Equed=R FErr= 9.39D-08 BErr= 1.01D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.37D-08 Info= 0 Equed=N FErr= 1.04D-08 BErr= 8.28D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.95D-08 Info= 0 Equed=N FErr= 1.61D-10 BErr= 9.03D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.73D-06 Info= 0 Equed=N FErr= 4.38D-12 BErr= 9.88D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98041 0.21521 -0.11054 -0.02399 -0.06108 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00955918 RMS(Int)= 0.00002793 Iteration 2 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ITry= 1 IFail=0 DXMaxC= 2.43D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03961 0.00001 -0.00000 0.00002 0.00002 2.03963 R2 2.04024 0.00001 -0.00001 0.00001 -0.00000 2.04024 R3 2.51706 0.00003 -0.00000 0.00001 0.00001 2.51707 R4 2.06335 0.00001 -0.00003 0.00003 0.00000 2.06335 R5 2.83636 -0.00001 -0.00004 0.00002 -0.00003 2.83634 R6 2.10046 -0.00005 0.00001 -0.00018 -0.00017 2.10030 R7 2.09849 -0.00005 0.00021 -0.00021 -0.00000 2.09849 R8 2.90020 -0.00001 -0.00017 0.00011 -0.00006 2.90014 R9 2.09849 -0.00005 0.00021 -0.00021 -0.00000 2.09849 R10 2.10046 -0.00005 0.00001 -0.00018 -0.00017 2.10030 R11 2.83636 -0.00001 -0.00004 0.00002 -0.00003 2.83634 R12 2.06335 0.00001 -0.00003 0.00003 0.00000 2.06335 R13 2.51706 0.00003 -0.00000 0.00001 0.00001 2.51707 R14 2.03961 0.00001 -0.00000 0.00002 0.00002 2.03963 R15 2.04024 0.00001 -0.00001 0.00001 -0.00000 2.04024 A1 1.96953 -0.00002 0.00004 -0.00013 -0.00009 1.96945 A2 2.16425 0.00001 -0.00006 0.00008 0.00002 2.16428 A3 2.14940 0.00001 0.00002 0.00004 0.00006 2.14946 A4 2.12050 -0.00001 -0.00003 -0.00005 -0.00008 2.12043 A5 2.14919 0.00005 -0.00029 0.00030 0.00001 2.14920 A6 2.01347 -0.00004 0.00032 -0.00025 0.00007 2.01354 A7 1.90294 0.00003 0.00047 0.00007 0.00054 1.90348 A8 1.92144 0.00000 -0.00053 -0.00005 -0.00058 1.92086 A9 1.97582 -0.00004 0.00028 -0.00016 0.00012 1.97595 A10 1.83556 -0.00000 -0.00013 0.00005 -0.00008 1.83548 A11 1.90676 -0.00000 -0.00006 -0.00003 -0.00009 1.90667 A12 1.91595 0.00002 -0.00005 0.00013 0.00008 1.91603 A13 1.91595 0.00002 -0.00005 0.00013 0.00008 1.91603 A14 1.90676 -0.00000 -0.00006 -0.00003 -0.00009 1.90667 A15 1.97582 -0.00004 0.00028 -0.00016 0.00012 1.97595 A16 1.83556 -0.00000 -0.00013 0.00005 -0.00008 1.83548 A17 1.92144 0.00000 -0.00053 -0.00005 -0.00058 1.92086 A18 1.90294 0.00003 0.00047 0.00007 0.00054 1.90348 A19 2.01347 -0.00004 0.00032 -0.00025 0.00007 2.01354 A20 2.14919 0.00005 -0.00029 0.00030 0.00001 2.14920 A21 2.12050 -0.00001 -0.00003 -0.00005 -0.00008 2.12043 A22 2.16425 0.00001 -0.00006 0.00008 0.00002 2.16428 A23 2.14940 0.00001 0.00002 0.00004 0.00006 2.14946 A24 1.96953 -0.00002 0.00004 -0.00013 -0.00009 1.96945 D1 3.13832 -0.00000 0.00011 -0.00000 0.00011 3.13843 D2 -0.00914 0.00000 0.00056 0.00005 0.00061 -0.00853 D3 -0.00312 0.00000 0.00028 -0.00011 0.00017 -0.00296 D4 3.13260 0.00001 0.00073 -0.00006 0.00067 3.13327 D5 -1.19097 -0.00001 0.01346 -0.00007 0.01339 -1.17758 D6 0.81426 0.00000 0.01328 -0.00000 0.01328 0.82754 D7 2.96597 0.00000 0.01302 0.00002 0.01303 2.97901 D8 1.94509 -0.00000 0.01389 -0.00003 0.01386 1.95895 D9 -2.33287 0.00001 0.01371 0.00004 0.01375 -2.31911 D10 -0.18115 0.00001 0.01344 0.00006 0.01351 -0.16765 D11 1.03422 -0.00000 -0.00409 -0.00005 -0.00414 1.03008 D12 3.03858 0.00000 -0.00431 0.00007 -0.00424 3.03433 D13 -1.12051 0.00001 -0.00356 0.00003 -0.00353 -1.12404 D14 -1.08987 -0.00001 -0.00484 -0.00001 -0.00485 -1.09473 D15 0.91448 -0.00000 -0.00506 0.00010 -0.00496 0.90952 D16 3.03858 0.00000 -0.00431 0.00007 -0.00424 3.03433 D17 -3.09422 -0.00001 -0.00462 -0.00013 -0.00475 -3.09898 D18 -1.08987 -0.00001 -0.00484 -0.00001 -0.00485 -1.09473 D19 1.03422 -0.00000 -0.00409 -0.00005 -0.00414 1.03008 D20 -0.18116 0.00001 0.01344 0.00006 0.01350 -0.16766 D21 2.96597 0.00000 0.01301 0.00002 0.01303 2.97900 D22 -2.33287 0.00001 0.01371 0.00004 0.01375 -2.31913 D23 0.81425 0.00000 0.01328 -0.00000 0.01327 0.82753 D24 1.94508 -0.00000 0.01388 -0.00003 0.01386 1.95894 D25 -1.19098 -0.00001 0.01346 -0.00007 0.01339 -1.17759 D26 -0.00914 0.00000 0.00056 0.00005 0.00061 -0.00853 D27 3.13260 0.00001 0.00073 -0.00006 0.00067 3.13327 D28 3.13832 -0.00000 0.00011 -0.00000 0.00011 3.13843 D29 -0.00312 0.00000 0.00028 -0.00011 0.00017 -0.00296 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.024297 0.001800 NO RMS Displacement 0.009554 0.001200 NO Predicted change in Energy=-2.511814D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:20:00 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 2.740095 -0.620547 -0.234260 2 1 0 3.244643 -0.057438 -1.004510 3 1 0 3.322892 -1.455708 0.124194 4 6 0 1.527603 -0.325117 0.231297 5 1 0 1.053930 -0.925604 1.010560 6 6 0 0.721981 0.842114 -0.259947 7 1 0 1.222783 1.784794 0.049614 8 1 0 0.721675 0.864363 -1.370198 9 6 0 -0.721973 0.842132 0.259919 10 1 0 -0.721667 0.864413 1.370169 11 1 0 -1.222763 1.784810 -0.049669 12 6 0 -1.527612 -0.325102 -0.231291 13 1 0 -1.053952 -0.925612 -1.010545 14 6 0 -2.740103 -0.620508 0.234283 15 1 0 -3.244638 -0.057376 1.004524 16 1 0 -3.322913 -1.455672 -0.124148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079326 0.000000 3 H 1.079647 1.798682 0.000000 4 C 1.331976 2.132392 2.124329 0.000000 5 H 2.117969 3.100555 2.492959 1.091880 0.000000 6 C 2.492554 2.779819 3.491747 1.500925 2.202091 7 H 2.858056 2.931367 3.862237 2.139544 2.880657 8 H 2.751242 2.710869 3.792397 2.151551 2.997063 9 C 3.790720 4.259348 4.653969 2.534538 2.615757 10 H 4.094276 4.713865 4.826373 2.787692 2.546806 11 H 4.639402 4.925780 5.585174 3.477822 3.695099 12 C 4.277922 4.841892 4.993199 3.090036 2.926970 13 H 3.884646 4.385393 4.552516 2.926976 2.920279 14 C 5.500192 6.137495 6.121242 4.277918 3.884634 15 H 6.137490 6.793157 6.772206 4.841885 4.385379 16 H 6.121244 6.772214 6.650444 4.993195 4.552503 6 7 8 9 10 6 C 0.000000 7 H 1.111430 0.000000 8 H 1.110474 1.764700 0.000000 9 C 1.534687 2.171386 2.177589 0.000000 10 H 2.177589 2.524253 3.097232 1.110474 0.000000 11 H 2.171386 2.447560 2.524253 1.111430 1.764700 12 C 2.534538 3.477822 2.787692 1.500925 2.151551 13 H 2.615758 3.695099 2.546804 2.202091 2.997066 14 C 3.790719 4.639402 4.094277 2.492554 2.751239 15 H 4.259347 4.925779 4.713867 2.779819 2.710863 16 H 4.653969 5.585173 4.826374 3.491747 3.792395 11 12 13 14 15 11 H 0.000000 12 C 2.139544 0.000000 13 H 2.880653 1.091880 0.000000 14 C 2.858060 1.331976 2.117969 0.000000 15 H 2.931374 2.132392 3.100555 1.079326 0.000000 16 H 3.862240 2.124329 2.492959 1.079647 1.798682 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= 7.36D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749665 -0.602675 -0.048731 2 1 0 3.305062 -0.039550 -0.783148 3 1 0 3.306936 -1.437839 0.348241 4 6 0 1.508504 -0.307260 0.333905 5 1 0 0.983302 -0.907763 1.079398 6 6 0 0.737880 0.859975 -0.210593 7 1 0 1.216632 1.802652 0.132090 8 1 0 0.812535 0.882243 -1.318330 9 6 0 -0.737879 0.859976 0.210594 10 1 0 -0.812535 0.882238 1.318332 11 1 0 -1.216630 1.802656 -0.132083 12 6 0 -1.508506 -0.307255 -0.333909 13 1 0 -0.983309 -0.907749 -1.079414 14 6 0 -2.749663 -0.602676 0.048733 15 1 0 -3.305056 -0.039560 0.783161 16 1 0 -3.306936 -1.437837 -0.348244 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3901164 1.6269720 1.4770191 Leave Link 202 at Sun Oct 4 19:20:00 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= 101.962035782 ECS= 2.824646081 EG= 0.286606819 EHC= 0.000480946 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.073769628 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 137.0727131655 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 19:20:00 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 19:20:00 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 19:20:00 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_gauche2.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000079 0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:20:00 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= 0.301709076739201E-01 DIIS: error= 7.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.301709076739201E-01 IErMin= 1 ErrMin= 7.52D-04 ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=3.41D-04 MaxDP=2.11D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300443553695402E-01 Delta-E= -0.000126552304 Rises=F Damp=F DIIS: error= 3.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300443553695402E-01 IErMin= 2 ErrMin= 3.55D-04 ErrMax= 3.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-06 BMatP= 2.80D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.55D-03 Coeff-Com: -0.854D+00 0.185D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.851D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.27D-04 MaxDP=2.04D-03 DE=-1.27D-04 OVMax= 2.83D-03 Cycle 3 Pass 1 IDiag 3: E= 0.299999745996047E-01 Delta-E= -0.000044380770 Rises=F Damp=F DIIS: error= 5.81D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299999745996047E-01 IErMin= 3 ErrMin= 5.81D-05 ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 6.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D+00-0.116D+01 0.166D+01 Coeff: 0.501D+00-0.116D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=4.18D-04 DE=-4.44D-05 OVMax= 5.49D-04 Cycle 4 Pass 1 IDiag 3: E= 0.299987880187871E-01 Delta-E= -0.000001186581 Rises=F Damp=F DIIS: error= 6.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299987880187871E-01 IErMin= 4 ErrMin= 6.37D-06 ErrMax= 6.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 1.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D+00 0.616D+00-0.953D+00 0.160D+01 Coeff: -0.263D+00 0.616D+00-0.953D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.61D-06 MaxDP=5.90D-05 DE=-1.19D-06 OVMax= 1.07D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299987571170277E-01 Delta-E= -0.000000030902 Rises=F Damp=F DIIS: error= 1.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299987571170277E-01 IErMin= 5 ErrMin= 1.89D-06 ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-10 BMatP= 4.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D+00-0.294D+00 0.460D+00-0.909D+00 0.162D+01 Coeff: 0.125D+00-0.294D+00 0.460D+00-0.909D+00 0.162D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.28D-06 MaxDP=1.43D-05 DE=-3.09D-08 OVMax= 2.99D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299987551870800E-01 Delta-E= -0.000000001930 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299987551870800E-01 IErMin= 6 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 2.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-01 0.135D+00-0.212D+00 0.426D+00-0.891D+00 0.160D+01 Coeff: -0.576D-01 0.135D+00-0.212D+00 0.426D+00-0.891D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=3.39D-06 DE=-1.93D-09 OVMax= 5.99D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299987550891672E-01 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299987550891672E-01 IErMin= 7 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-13 BMatP= 1.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.165D-01-0.386D-01 0.606D-01-0.123D+00 0.273D+00-0.639D+00 Coeff-Com: 0.145D+01 Coeff: 0.165D-01-0.386D-01 0.606D-01-0.123D+00 0.273D+00-0.639D+00 Coeff: 0.145D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=5.67D-07 DE=-9.79D-11 OVMax= 9.00D-07 Cycle 8 Pass 1 IDiag 3: E= 0.299987550862113E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299987550862113E-01 IErMin= 8 ErrMin= 1.61D-08 ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 4.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.415D-02 0.973D-02-0.153D-01 0.312D-01-0.706D-01 0.175D+00 Coeff-Com: -0.487D+00 0.136D+01 Coeff: -0.415D-02 0.973D-02-0.153D-01 0.312D-01-0.706D-01 0.175D+00 Coeff: -0.487D+00 0.136D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=6.83D-08 DE=-2.96D-12 OVMax= 1.11D-07 Cycle 9 Pass 1 IDiag 3: E= 0.299987550859271E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.99D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299987550859271E-01 IErMin= 9 ErrMin= 3.99D-09 ErrMax= 3.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-15 BMatP= 1.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.903D-03-0.211D-02 0.332D-02-0.682D-02 0.156D-01-0.399D-01 Coeff-Com: 0.127D+00-0.573D+00 0.147D+01 Coeff: 0.903D-03-0.211D-02 0.332D-02-0.682D-02 0.156D-01-0.399D-01 Coeff: 0.127D+00-0.573D+00 0.147D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=4.05D-09 MaxDP=2.86D-08 DE=-2.84D-13 OVMax= 2.47D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299987550859E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0006 KE=-5.059955009237D+01 PE=-2.024651394780D+02 EE= 1.160219751599D+02 Leave Link 502 at Sun Oct 4 19:20:00 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 19:20:00 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 19:20:00 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 19:20:00 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-4.86027762D-07 2.56009383D-01-4.18713654D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000509 -0.000009701 0.000010379 2 1 0.000008365 -0.000001466 -0.000004329 3 1 0.000005524 -0.000003260 -0.000003800 4 6 0.000011646 0.000014460 -0.000013900 5 1 -0.000015540 -0.000006299 0.000008642 6 6 0.000016017 0.000029120 -0.000036813 7 1 -0.000017196 -0.000014751 -0.000004150 8 1 -0.000001774 -0.000008103 0.000025738 9 6 -0.000016016 0.000029123 0.000036818 10 1 0.000001773 -0.000008101 -0.000025740 11 1 0.000017195 -0.000014754 0.000004148 12 6 -0.000011638 0.000014455 0.000013902 13 1 0.000015537 -0.000006298 -0.000008641 14 6 -0.000000514 -0.000009699 -0.000010381 15 1 -0.000008366 -0.000001465 0.000004327 16 1 -0.000005522 -0.000003259 0.000003800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036818 RMS 0.000014381 Leave Link 716 at Sun Oct 4 19:20:00 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 0.000030328 RMS 0.000011196 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 = .11196D-04 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= -2.90D-07 DEPred=-2.51D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.86D-02 DXMaxT set to 1.84D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00182 0.00656 0.01747 0.01860 Eigenvalues --- 0.03094 0.03204 0.03204 0.03429 0.03856 Eigenvalues --- 0.03910 0.04771 0.05315 0.09416 0.09505 Eigenvalues --- 0.12494 0.12939 0.13443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16189 0.20680 0.21895 Eigenvalues --- 0.22000 0.22097 0.29269 0.31522 0.33835 Eigenvalues --- 0.35125 0.35167 0.35404 0.36180 0.36381 Eigenvalues --- 0.36408 0.36656 0.36798 0.36818 0.36930 Eigenvalues --- 0.63025 0.87266 Eigenvalue 1 is 5.68D-05 Eigenvector: D8 D24 D9 D22 D5 1 -0.28717 -0.28715 -0.28392 -0.28390 -0.28033 D25 D10 D20 D6 D23 1 -0.28031 -0.27913 -0.27911 -0.27708 -0.27706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.65584929D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.90D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4166367685D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.20D-10 Info= 0 Equed=R FErr= 4.35D-08 BErr= 9.59D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.34D-10 Info= 0 Equed=R FErr= 9.46D-09 BErr= 8.94D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 2.78D-09 Info= 0 Equed=N FErr= 3.33D-09 BErr= 7.21D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.38D-09 Info= 0 Equed=N FErr= 1.82D-10 BErr= 5.71D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.63D-08 Info= 0 Equed=N FErr= 6.14D-11 BErr= 7.86D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.44D-08 Info= 0 Equed=N FErr= 2.80D-11 BErr= 1.03D-16 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.32D-08 Info= 0 Equed=N FErr= 1.21D-11 BErr= 6.97D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.79D-07 Info= 0 Equed=N FErr= 1.10D-12 BErr= 7.75D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25644 -1.25879 0.00235 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01194291 RMS(Int)= 0.00004353 Iteration 2 RMS(Cart)= 0.00006802 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 ITry= 1 IFail=0 DXMaxC= 3.03D-02 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03963 0.00001 0.00003 0.00000 0.00003 2.03966 R2 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R3 2.51707 0.00002 0.00002 0.00000 0.00002 2.51709 R4 2.06335 0.00002 0.00000 0.00006 0.00006 2.06341 R5 2.83634 0.00001 -0.00003 0.00009 0.00005 2.83639 R6 2.10030 -0.00002 -0.00021 0.00005 -0.00016 2.10013 R7 2.09849 -0.00003 -0.00000 0.00000 -0.00000 2.09849 R8 2.90014 0.00001 -0.00008 0.00016 0.00008 2.90022 R9 2.09849 -0.00003 -0.00000 0.00000 -0.00000 2.09849 R10 2.10030 -0.00002 -0.00021 0.00005 -0.00016 2.10013 R11 2.83634 0.00001 -0.00003 0.00009 0.00005 2.83639 R12 2.06335 0.00002 0.00000 0.00006 0.00006 2.06341 R13 2.51707 0.00002 0.00002 0.00000 0.00002 2.51709 R14 2.03963 0.00001 0.00003 0.00000 0.00003 2.03966 R15 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 A1 1.96945 -0.00001 -0.00011 0.00003 -0.00007 1.96937 A2 2.16428 0.00001 0.00003 -0.00001 0.00002 2.16429 A3 2.14946 0.00000 0.00008 -0.00002 0.00006 2.14952 A4 2.12043 -0.00001 -0.00010 -0.00002 -0.00012 2.12031 A5 2.14920 0.00003 0.00001 0.00001 0.00002 2.14923 A6 2.01354 -0.00002 0.00009 0.00001 0.00009 2.01364 A7 1.90348 0.00001 0.00068 -0.00004 0.00064 1.90412 A8 1.92086 0.00000 -0.00073 0.00004 -0.00069 1.92017 A9 1.97595 -0.00002 0.00015 0.00002 0.00017 1.97612 A10 1.83548 0.00000 -0.00010 0.00007 -0.00002 1.83545 A11 1.90667 -0.00000 -0.00012 -0.00001 -0.00013 1.90654 A12 1.91603 0.00001 0.00010 -0.00008 0.00003 1.91606 A13 1.91603 0.00001 0.00010 -0.00008 0.00003 1.91606 A14 1.90667 -0.00000 -0.00012 -0.00001 -0.00013 1.90654 A15 1.97595 -0.00002 0.00015 0.00002 0.00017 1.97612 A16 1.83548 0.00000 -0.00010 0.00007 -0.00002 1.83545 A17 1.92086 0.00000 -0.00073 0.00004 -0.00069 1.92017 A18 1.90348 0.00001 0.00068 -0.00004 0.00064 1.90412 A19 2.01354 -0.00002 0.00009 0.00001 0.00009 2.01364 A20 2.14920 0.00003 0.00001 0.00001 0.00002 2.14923 A21 2.12043 -0.00001 -0.00010 -0.00002 -0.00012 2.12031 A22 2.16428 0.00001 0.00003 -0.00001 0.00002 2.16429 A23 2.14946 0.00000 0.00008 -0.00002 0.00006 2.14952 A24 1.96945 -0.00001 -0.00011 0.00003 -0.00007 1.96937 D1 3.13843 -0.00000 0.00013 0.00004 0.00016 3.13859 D2 -0.00853 0.00000 0.00076 -0.00000 0.00075 -0.00777 D3 -0.00296 0.00000 0.00021 -0.00003 0.00018 -0.00278 D4 3.13327 0.00000 0.00084 -0.00007 0.00077 3.13404 D5 -1.17758 -0.00001 0.01671 -0.00001 0.01669 -1.16089 D6 0.82754 0.00000 0.01657 0.00007 0.01664 0.84418 D7 2.97901 0.00000 0.01627 0.00001 0.01628 2.99529 D8 1.95895 -0.00000 0.01730 -0.00005 0.01725 1.97620 D9 -2.31911 0.00001 0.01717 0.00003 0.01720 -2.30192 D10 -0.16765 0.00000 0.01686 -0.00003 0.01684 -0.15081 D11 1.03008 -0.00000 -0.00516 -0.00002 -0.00518 1.02490 D12 3.03433 0.00000 -0.00529 0.00002 -0.00527 3.02906 D13 -1.12404 0.00000 -0.00440 -0.00003 -0.00442 -1.12847 D14 -1.09473 -0.00000 -0.00605 0.00002 -0.00603 -1.10075 D15 0.90952 0.00000 -0.00617 0.00006 -0.00611 0.90341 D16 3.03433 0.00000 -0.00529 0.00002 -0.00527 3.02906 D17 -3.09898 -0.00001 -0.00592 -0.00002 -0.00594 -3.10492 D18 -1.09473 -0.00000 -0.00605 0.00002 -0.00603 -1.10075 D19 1.03008 -0.00000 -0.00516 -0.00002 -0.00518 1.02490 D20 -0.16766 0.00000 0.01686 -0.00002 0.01683 -0.15082 D21 2.97900 0.00000 0.01627 0.00001 0.01628 2.99527 D22 -2.31913 0.00001 0.01716 0.00003 0.01720 -2.30193 D23 0.82753 0.00000 0.01657 0.00007 0.01664 0.84417 D24 1.95894 -0.00000 0.01730 -0.00005 0.01725 1.97619 D25 -1.17759 -0.00001 0.01671 -0.00001 0.01669 -1.16090 D26 -0.00853 0.00000 0.00076 -0.00000 0.00075 -0.00777 D27 3.13327 0.00000 0.00084 -0.00007 0.00077 3.13404 D28 3.13843 -0.00000 0.00013 0.00004 0.00016 3.13859 D29 -0.00296 0.00000 0.00021 -0.00003 0.00018 -0.00278 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.030318 0.001800 NO RMS Displacement 0.011934 0.001200 NO Predicted change in Energy=-1.276655D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:20:01 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 2.747656 -0.613172 -0.232404 2 1 0 3.254777 -0.041394 -0.994555 3 1 0 3.332683 -1.447514 0.124330 4 6 0 1.529867 -0.328367 0.225924 5 1 0 1.053946 -0.937412 0.997174 6 6 0 0.720687 0.837173 -0.263573 7 1 0 1.221889 1.781225 0.040804 8 1 0 0.714819 0.856318 -1.373866 9 6 0 -0.720680 0.837190 0.263545 10 1 0 -0.714811 0.856368 1.373838 11 1 0 -1.221869 1.781241 -0.040859 12 6 0 -1.529876 -0.328352 -0.225918 13 1 0 -1.053968 -0.937419 -0.997159 14 6 0 -2.747665 -0.613134 0.232426 15 1 0 -3.254773 -0.041334 0.994569 16 1 0 -3.332703 -1.447478 -0.124285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079341 0.000000 3 H 1.079649 1.798652 0.000000 4 C 1.331987 2.132425 2.124372 0.000000 5 H 2.117935 3.100564 2.492931 1.091909 0.000000 6 C 2.492604 2.779897 3.491816 1.500954 2.202203 7 H 2.852323 2.920025 3.858391 2.139976 2.886839 8 H 2.755860 2.720506 3.795451 2.151072 2.992375 9 C 3.791949 4.261337 4.654998 2.534739 2.614713 10 H 4.090017 4.708811 4.821965 2.785657 2.547160 11 H 4.639723 4.926652 5.585346 3.477595 3.694309 12 C 4.287010 4.854489 5.001967 3.092926 2.922849 13 H 3.891315 4.400926 4.556384 2.922855 2.901838 14 C 5.514945 6.153185 6.138281 4.287005 3.891303 15 H 6.153180 6.806678 6.791850 4.854481 4.400911 16 H 6.138283 6.791858 6.670020 5.001964 4.556371 6 7 8 9 10 6 C 0.000000 7 H 1.111343 0.000000 8 H 1.110473 1.764614 0.000000 9 C 1.534729 2.171265 2.177645 0.000000 10 H 2.177645 2.526489 3.097372 1.110473 0.000000 11 H 2.171265 2.445122 2.526489 1.111343 1.764614 12 C 2.534739 3.477595 2.785656 1.500954 2.151072 13 H 2.614713 3.694309 2.547157 2.202203 2.992378 14 C 3.791948 4.639723 4.090019 2.492604 2.755857 15 H 4.261336 4.926652 4.708813 2.779897 2.720500 16 H 4.654997 5.585345 4.821966 3.491817 3.795449 11 12 13 14 15 11 H 0.000000 12 C 2.139976 0.000000 13 H 2.886835 1.091909 0.000000 14 C 2.852327 1.331987 2.117935 0.000000 15 H 2.920033 2.132425 3.100564 1.079341 0.000000 16 H 3.858394 2.124372 2.492931 1.079649 1.798652 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= 6.56D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.757086 -0.595123 -0.046240 2 1 0 3.314538 -0.023329 -0.772378 3 1 0 3.316678 -1.429467 0.349192 4 6 0 1.511111 -0.310332 0.328766 5 1 0 0.984172 -0.919394 1.066089 6 6 0 0.736844 0.855211 -0.214264 7 1 0 1.216329 1.799261 0.123296 8 1 0 0.806004 0.874375 -1.322416 9 6 0 -0.736844 0.855211 0.214266 10 1 0 -0.806004 0.874371 1.322418 11 1 0 -1.216327 1.799264 -0.123290 12 6 0 -1.511113 -0.310327 -0.328771 13 1 0 -0.984180 -0.919379 -1.066106 14 6 0 -2.757084 -0.595124 0.046242 15 1 0 -3.314531 -0.023340 0.772392 16 1 0 -3.316679 -1.429465 -0.349194 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4870353 1.6204643 1.4729655 Leave Link 202 at Sun Oct 4 19:20:01 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l301.exe) Standard basis: VSTO-6G (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. NNHCO= 0 NNPyr= 0 NCTC= 0 EPep= 0.000000000 EC= 101.940769238 ECS= 2.824604796 EG= 0.286598608 EHC= 0.000480938 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.052453579 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 137.0513971161 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 19:20:01 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 19:20:01 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 19:20:01 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_gauche2.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000108 0.000000 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. JPrj=0 DoOrth=T DoCkMO=T. Leave Link 401 at Sun Oct 4 19:20:01 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= 0.302671303975046E-01 DIIS: error= 9.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.302671303975046E-01 IErMin= 1 ErrMin= 9.39D-04 ErrMax= 9.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-05 BMatP= 4.37D-05 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.25D-04 MaxDP=2.58D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.300696695431384E-01 Delta-E= -0.000197460854 Rises=F Damp=F DIIS: error= 4.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.300696695431384E-01 IErMin= 2 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 4.37D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: -0.852D+00 0.185D+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=4.08D-04 MaxDP=2.53D-03 DE=-1.97D-04 OVMax= 3.52D-03 Cycle 3 Pass 1 IDiag 3: E= 0.300005322679056E-01 Delta-E= -0.000069137275 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.300005322679056E-01 IErMin= 3 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-07 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.498D+00-0.116D+01 0.166D+01 Coeff: 0.498D+00-0.116D+01 0.166D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=5.21D-04 DE=-6.91D-05 OVMax= 6.84D-04 Cycle 4 Pass 1 IDiag 3: E= 0.299986677087247E-01 Delta-E= -0.000001864559 Rises=F Damp=F DIIS: error= 8.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299986677087247E-01 IErMin= 4 ErrMin= 8.10D-06 ErrMax= 8.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-09 BMatP= 2.62D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D+00 0.587D+00-0.914D+00 0.158D+01 Coeff: -0.251D+00 0.587D+00-0.914D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.07D-05 MaxDP=7.37D-05 DE=-1.86D-06 OVMax= 1.32D-04 Cycle 5 Pass 1 IDiag 3: E= 0.299986193618054E-01 Delta-E= -0.000000048347 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299986193618054E-01 IErMin= 5 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 6.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D+00-0.274D+00 0.432D+00-0.889D+00 0.161D+01 Coeff: 0.117D+00-0.274D+00 0.432D+00-0.889D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.93D-06 MaxDP=1.85D-05 DE=-4.83D-08 OVMax= 3.87D-05 Cycle 6 Pass 1 IDiag 3: E= 0.299986161919890E-01 Delta-E= -0.000000003170 Rises=F Damp=F DIIS: error= 5.69D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299986161919890E-01 IErMin= 6 ErrMin= 5.69D-07 ErrMax= 5.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-01 0.120D+00-0.189D+00 0.398D+00-0.862D+00 0.158D+01 Coeff: -0.509D-01 0.120D+00-0.189D+00 0.398D+00-0.862D+00 0.158D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=6.71D-07 MaxDP=4.35D-06 DE=-3.17D-09 OVMax= 7.72D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299986160307810E-01 Delta-E= -0.000000000161 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299986160307810E-01 IErMin= 7 ErrMin= 9.80D-08 ErrMax= 9.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-13 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01-0.349D-01 0.551D-01-0.117D+00 0.270D+00-0.653D+00 Coeff-Com: 0.146D+01 Coeff: 0.149D-01-0.349D-01 0.551D-01-0.117D+00 0.270D+00-0.653D+00 Coeff: 0.146D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=7.17D-07 DE=-1.61D-10 OVMax= 1.18D-06 Cycle 8 Pass 1 IDiag 3: E= 0.299986160252672E-01 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.15D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299986160252672E-01 IErMin= 8 ErrMin= 2.15D-08 ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-14 BMatP= 8.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-02 0.933D-02-0.147D-01 0.314D-01-0.731D-01 0.182D+00 Coeff-Com: -0.485D+00 0.135D+01 Coeff: -0.398D-02 0.933D-02-0.147D-01 0.314D-01-0.731D-01 0.182D+00 Coeff: -0.485D+00 0.135D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=8.34D-08 DE=-5.51D-12 OVMax= 1.35D-07 Cycle 9 Pass 1 IDiag 3: E= 0.299986160252104E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 4.96D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= 0.299986160252104E-01 IErMin= 9 ErrMin= 4.96D-09 ErrMax= 4.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 2.49D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-03-0.212D-02 0.335D-02-0.716D-02 0.168D-01-0.427D-01 Coeff-Com: 0.130D+00-0.611D+00 0.151D+01 Coeff: 0.902D-03-0.212D-02 0.335D-02-0.716D-02 0.168D-01-0.427D-01 Coeff: 0.130D+00-0.611D+00 0.151D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.99D-09 MaxDP=4.62D-08 DE=-5.68D-14 OVMax= 4.43D-08 Cycle 10 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986160252E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.0006 KE=-5.059985971008D+01 PE=-2.024214815393D+02 EE= 1.159999427494D+02 Leave Link 502 at Sun Oct 4 19:20:01 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 19:20:01 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 19:20:01 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 19:20:01 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.93238983D-07 2.53020921D-01-7.10683720D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005809 0.000002258 0.000001349 2 1 0.000000030 -0.000000181 -0.000000056 3 1 0.000000554 -0.000000802 0.000000642 4 6 0.000001923 0.000008797 -0.000006958 5 1 -0.000003787 -0.000000902 0.000002093 6 6 0.000001058 -0.000006577 -0.000003587 7 1 -0.000000821 0.000000239 0.000003969 8 1 -0.000003267 -0.000002828 0.000003836 9 6 -0.000001056 -0.000006579 0.000003588 10 1 0.000003271 -0.000002836 -0.000003846 11 1 0.000000818 0.000000246 -0.000003963 12 6 -0.000001934 0.000008806 0.000006947 13 1 0.000003791 -0.000000914 -0.000002085 14 6 0.000005807 0.000002263 -0.000001350 15 1 -0.000000026 -0.000000183 0.000000060 16 1 -0.000000553 -0.000000806 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008806 RMS 0.000003526 Leave Link 716 at Sun Oct 4 19:20:01 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 0.000011897 RMS 0.000003093 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 = .30928D-05 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 15 DE= -1.39D-07 DEPred=-1.28D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.06D-02 DXMaxT set to 1.84D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00184 0.00656 0.01747 0.01870 Eigenvalues --- 0.03094 0.03204 0.03204 0.03456 0.03855 Eigenvalues --- 0.03909 0.04233 0.05315 0.09211 0.09507 Eigenvalues --- 0.12550 0.12940 0.13341 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16030 0.20152 0.21896 Eigenvalues --- 0.22000 0.22102 0.29117 0.31522 0.33805 Eigenvalues --- 0.35069 0.35167 0.35404 0.35918 0.36381 Eigenvalues --- 0.36543 0.36656 0.36818 0.36820 0.37014 Eigenvalues --- 0.63025 0.85838 Eigenvalue 1 is 4.97D-05 Eigenvector: D8 D24 D9 D22 D5 1 0.28688 0.28686 0.28372 0.28370 0.28021 D25 D10 D20 D6 D23 1 0.28019 0.27891 0.27889 0.27706 0.27703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.03627679D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.39D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4947797996D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 5.90D-10 Info= 0 Equed=R FErr= 1.65D-08 BErr= 8.82D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.64D-10 Info= 0 Equed=N FErr= 4.02D-09 BErr= 6.47D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 8.35D-10 Info= 0 Equed=N FErr= 6.43D-10 BErr= 3.55D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.11D-09 Info= 0 Equed=N FErr= 2.77D-10 BErr= 9.41D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.35D-09 Info= 0 Equed=N FErr= 1.53D-10 BErr= 1.05D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.76D-09 Info= 0 Equed=N FErr= 4.60D-11 BErr= 7.47D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 2.64D-09 Info= 0 Equed=N FErr= 2.85D-11 BErr= 9.47D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 3.52D-09 Info= 0 Equed=N FErr= 2.29D-11 BErr= 9.26D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 2.28D-04 Info= 0 Equed=N FErr= 1.19D-15 BErr= 8.54D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13501 -0.13501 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00160394 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.09D-03 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 0.00000 -0.00000 0.00000 2.03966 R2 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R3 2.51709 -0.00001 0.00000 -0.00001 -0.00001 2.51708 R4 2.06341 0.00000 0.00001 0.00001 0.00001 2.06342 R5 2.83639 -0.00001 0.00001 -0.00004 -0.00003 2.83636 R6 2.10013 0.00000 -0.00002 0.00001 -0.00001 2.10012 R7 2.09849 -0.00000 -0.00000 -0.00000 -0.00000 2.09849 R8 2.90022 -0.00001 0.00001 -0.00004 -0.00003 2.90019 R9 2.09849 -0.00000 -0.00000 -0.00000 -0.00000 2.09849 R10 2.10013 0.00000 -0.00002 0.00001 -0.00001 2.10012 R11 2.83639 -0.00001 0.00001 -0.00004 -0.00003 2.83636 R12 2.06341 0.00000 0.00001 0.00001 0.00001 2.06342 R13 2.51709 -0.00001 0.00000 -0.00001 -0.00001 2.51708 R14 2.03966 -0.00000 0.00000 -0.00000 0.00000 2.03966 R15 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 A1 1.96937 0.00000 -0.00001 0.00001 -0.00000 1.96937 A2 2.16429 0.00000 0.00000 -0.00000 -0.00000 2.16429 A3 2.14952 -0.00000 0.00001 -0.00001 0.00000 2.14952 A4 2.12031 0.00000 -0.00002 0.00001 -0.00000 2.12031 A5 2.14923 0.00000 0.00000 -0.00001 -0.00000 2.14923 A6 2.01364 -0.00000 0.00001 -0.00001 0.00001 2.01364 A7 1.90412 0.00000 0.00009 -0.00001 0.00008 1.90420 A8 1.92017 0.00000 -0.00009 0.00002 -0.00008 1.92009 A9 1.97612 -0.00000 0.00002 -0.00001 0.00001 1.97613 A10 1.83545 0.00000 -0.00000 0.00004 0.00004 1.83549 A11 1.90654 -0.00000 -0.00002 -0.00001 -0.00003 1.90652 A12 1.91606 -0.00000 0.00000 -0.00002 -0.00001 1.91604 A13 1.91606 -0.00000 0.00000 -0.00002 -0.00001 1.91604 A14 1.90654 -0.00000 -0.00002 -0.00001 -0.00003 1.90652 A15 1.97612 -0.00000 0.00002 -0.00001 0.00001 1.97613 A16 1.83545 0.00000 -0.00000 0.00004 0.00004 1.83549 A17 1.92017 0.00000 -0.00009 0.00002 -0.00008 1.92009 A18 1.90412 0.00000 0.00009 -0.00001 0.00008 1.90420 A19 2.01364 -0.00000 0.00001 -0.00001 0.00001 2.01364 A20 2.14923 0.00000 0.00000 -0.00001 -0.00000 2.14923 A21 2.12031 0.00000 -0.00002 0.00001 -0.00000 2.12031 A22 2.16429 0.00000 0.00000 -0.00000 -0.00000 2.16429 A23 2.14952 -0.00000 0.00001 -0.00001 0.00000 2.14952 A24 1.96937 0.00000 -0.00001 0.00001 -0.00000 1.96937 D1 3.13859 -0.00000 0.00002 0.00002 0.00004 3.13863 D2 -0.00777 -0.00000 0.00010 -0.00001 0.00009 -0.00768 D3 -0.00278 -0.00000 0.00002 -0.00001 0.00002 -0.00276 D4 3.13404 -0.00000 0.00010 -0.00003 0.00007 3.13411 D5 -1.16089 -0.00000 0.00225 -0.00002 0.00224 -1.15865 D6 0.84418 0.00000 0.00225 0.00004 0.00228 0.84647 D7 2.99529 0.00000 0.00220 0.00002 0.00221 2.99750 D8 1.97620 -0.00000 0.00233 -0.00004 0.00229 1.97849 D9 -2.30192 0.00000 0.00232 0.00001 0.00233 -2.29958 D10 -0.15081 0.00000 0.00227 -0.00001 0.00226 -0.14855 D11 1.02490 -0.00000 -0.00070 -0.00003 -0.00073 1.02417 D12 3.02906 0.00000 -0.00071 0.00001 -0.00071 3.02836 D13 -1.12847 -0.00000 -0.00060 -0.00003 -0.00062 -1.12909 D14 -1.10075 0.00000 -0.00081 0.00000 -0.00081 -1.10156 D15 0.90341 0.00000 -0.00083 0.00004 -0.00079 0.90262 D16 3.02906 0.00000 -0.00071 0.00001 -0.00071 3.02836 D17 -3.10492 -0.00000 -0.00080 -0.00003 -0.00083 -3.10575 D18 -1.10075 0.00000 -0.00081 0.00000 -0.00081 -1.10156 D19 1.02490 -0.00000 -0.00070 -0.00003 -0.00073 1.02417 D20 -0.15082 0.00000 0.00227 -0.00001 0.00226 -0.14856 D21 2.99527 0.00000 0.00220 0.00001 0.00221 2.99749 D22 -2.30193 0.00000 0.00232 0.00001 0.00233 -2.29959 D23 0.84417 0.00000 0.00225 0.00004 0.00228 0.84645 D24 1.97619 -0.00000 0.00233 -0.00004 0.00229 1.97847 D25 -1.16090 -0.00000 0.00225 -0.00002 0.00224 -1.15866 D26 -0.00777 -0.00000 0.00010 -0.00001 0.00009 -0.00768 D27 3.13404 -0.00000 0.00010 -0.00003 0.00007 3.13411 D28 3.13859 -0.00000 0.00002 0.00002 0.00004 3.13863 D29 -0.00278 -0.00000 0.00002 -0.00001 0.00001 -0.00276 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004087 0.001800 NO RMS Displacement 0.001604 0.001200 NO Predicted change in Energy=-3.153355D-09 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:20:01 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 2.748633 -0.612172 -0.232150 2 1 0 3.256083 -0.039232 -0.993210 3 1 0 3.333972 -1.446384 0.124380 4 6 0 1.530143 -0.328801 0.225193 5 1 0 1.053927 -0.938977 0.995377 6 6 0 0.720497 0.836492 -0.264071 7 1 0 1.221753 1.780729 0.039622 8 1 0 0.713840 0.855201 -1.374365 9 6 0 -0.720490 0.836510 0.264043 10 1 0 -0.713832 0.855251 1.374336 11 1 0 -1.221733 1.780745 -0.039677 12 6 0 -1.530152 -0.328785 -0.225187 13 1 0 -1.053949 -0.938983 -0.995363 14 6 0 -2.748641 -0.612134 0.232173 15 1 0 -3.256079 -0.039171 0.993225 16 1 0 -3.333992 -1.446348 -0.124334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079342 0.000000 3 H 1.079650 1.798653 0.000000 4 C 1.331984 2.132423 2.124372 0.000000 5 H 2.117937 3.100567 2.492931 1.091916 0.000000 6 C 2.492586 2.779880 3.491800 1.500937 2.202198 7 H 2.851525 2.918475 3.857837 2.140013 2.887634 8 H 2.756488 2.721818 3.795870 2.150999 2.991724 9 C 3.792058 4.261542 4.655080 2.534720 2.614528 10 H 4.089352 4.708036 4.821269 2.785307 2.547123 11 H 4.639709 4.926700 5.585313 3.477522 3.694164 12 C 4.288165 4.856104 5.003092 3.093259 2.922255 13 H 3.892163 4.402946 4.556877 2.922261 2.899342 14 C 5.516849 6.155201 6.140503 4.288161 3.892150 15 H 6.155196 6.808390 6.794402 4.856097 4.402931 16 H 6.140505 6.794410 6.672601 5.003088 4.556864 6 7 8 9 10 6 C 0.000000 7 H 1.111337 0.000000 8 H 1.110471 1.764634 0.000000 9 C 1.534714 2.171226 2.177621 0.000000 10 H 2.177620 2.526749 3.097354 1.110471 0.000000 11 H 2.171226 2.444772 2.526749 1.111337 1.764634 12 C 2.534720 3.477522 2.785307 1.500937 2.150999 13 H 2.614528 3.694164 2.547120 2.202198 2.991727 14 C 3.792057 4.639709 4.089353 2.492586 2.756485 15 H 4.261541 4.926700 4.708039 2.779880 2.721811 16 H 4.655079 5.585313 4.821270 3.491800 3.795868 11 12 13 14 15 11 H 0.000000 12 C 2.140013 0.000000 13 H 2.887630 1.091916 0.000000 14 C 2.851530 1.331984 2.117937 0.000000 15 H 2.918483 2.132423 3.100567 1.079342 0.000000 16 H 3.857840 2.124372 2.492931 1.079650 1.798653 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= 7.72D-06 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758043 -0.594098 -0.045906 2 1 0 3.315754 -0.021141 -0.770929 3 1 0 3.317959 -1.428313 0.349347 4 6 0 1.511434 -0.310741 0.328064 5 1 0 0.984269 -0.920933 1.064301 6 6 0 0.736689 0.854555 -0.214770 7 1 0 1.216273 1.798790 0.122115 8 1 0 0.805069 0.873284 -1.322975 9 6 0 -0.736689 0.854556 0.214772 10 1 0 -0.805068 0.873278 1.322977 11 1 0 -1.216270 1.798793 -0.122108 12 6 0 -1.511436 -0.310736 -0.328069 13 1 0 -0.984276 -0.920918 -1.064317 14 6 0 -2.758042 -0.594099 0.045909 15 1 0 -3.315747 -0.021152 0.770944 16 1 0 -3.317960 -1.428310 -0.349349 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5003283 1.6196388 1.4724652 Leave Link 202 at Sun Oct 4 19:20:02 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= 101.938718543 ECS= 2.824635058 EG= 0.286603352 EHC= 0.000480944 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.050437897 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 137.0493814341 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 19:20:02 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 19:20:02 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 19:20:02 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_gauche2.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000015 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 19:20:02 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= 0.300034880413591E-01 DIIS: error= 1.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.300034880413591E-01 IErMin= 1 ErrMin= 1.26D-04 ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-07 BMatP= 7.94D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 RMSDP=5.73D-05 MaxDP=3.43D-04 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 3: E= 0.299999003925961E-01 Delta-E= -0.000003587649 Rises=F Damp=F DIIS: error= 6.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= 0.299999003925961E-01 IErMin= 2 ErrMin= 6.00D-05 ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-07 BMatP= 7.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.851D+00 0.185D+01 Coeff: -0.851D+00 0.185D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=5.50D-05 MaxDP=3.38D-04 DE=-3.59D-06 OVMax= 4.73D-04 Cycle 3 Pass 1 IDiag 3: E= 0.299986470780595E-01 Delta-E= -0.000001253315 Rises=F Damp=F DIIS: error= 9.73D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= 0.299986470780595E-01 IErMin= 3 ErrMin= 9.73D-06 ErrMax= 9.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.494D+00-0.115D+01 0.165D+01 Coeff: 0.494D+00-0.115D+01 0.165D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.62D-06 MaxDP=6.87D-05 DE=-1.25D-06 OVMax= 9.09D-05 Cycle 4 Pass 1 IDiag 3: E= 0.299986139640964E-01 Delta-E= -0.000000033114 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= 0.299986139640964E-01 IErMin= 4 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 4.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D+00 0.568D+00-0.892D+00 0.157D+01 Coeff: -0.243D+00 0.568D+00-0.892D+00 0.157D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=9.88D-06 DE=-3.31D-08 OVMax= 1.76D-05 Cycle 5 Pass 1 IDiag 3: E= 0.299986130796412E-01 Delta-E= -0.000000000884 Rises=F Damp=F DIIS: error= 3.30D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= 0.299986130796412E-01 IErMin= 5 ErrMin= 3.30D-07 ErrMax= 3.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-12 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00-0.265D+00 0.420D+00-0.880D+00 0.161D+01 Coeff: 0.113D+00-0.265D+00 0.420D+00-0.880D+00 0.161D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.99D-07 MaxDP=2.44D-06 DE=-8.84D-10 OVMax= 5.24D-06 Cycle 6 Pass 1 IDiag 3: E= 0.299986130208367E-01 Delta-E= -0.000000000059 Rises=F Damp=F DIIS: error= 7.69D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= 0.299986130208367E-01 IErMin= 6 ErrMin= 7.69D-08 ErrMax= 7.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 7.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-01 0.119D+00-0.189D+00 0.406D+00-0.881D+00 0.160D+01 Coeff: -0.510D-01 0.119D+00-0.189D+00 0.406D+00-0.881D+00 0.160D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=9.14D-08 MaxDP=5.81D-07 DE=-5.88D-11 OVMax= 1.06D-06 Cycle 7 Pass 1 IDiag 3: E= 0.299986130177103E-01 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.51D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= 0.299986130177103E-01 IErMin= 7 ErrMin= 1.51D-08 ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-14 BMatP= 3.84D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01-0.378D-01 0.599D-01-0.130D+00 0.297D+00-0.698D+00 Coeff-Com: 0.149D+01 Coeff: 0.162D-01-0.378D-01 0.599D-01-0.130D+00 0.297D+00-0.698D+00 Coeff: 0.149D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=1.04D-07 DE=-3.13D-12 OVMax= 1.64D-07 Cycle 8 Pass 1 IDiag 3: E= 0.299986130175967E-01 Delta-E= -0.000000000000 Rises=F Damp=F DIIS: error= 3.44D-09 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= 0.299986130175967E-01 IErMin= 8 ErrMin= 3.44D-09 ErrMax= 3.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-16 BMatP= 1.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.132D-01-0.208D-01 0.451D-01-0.104D+00 0.251D+00 Coeff-Com: -0.614D+00 0.143D+01 Coeff: -0.563D-02 0.132D-01-0.208D-01 0.451D-01-0.104D+00 0.251D+00 Coeff: -0.614D+00 0.143D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.45D-09 MaxDP=1.48D-08 DE=-1.14D-13 OVMax= 1.83D-08 Cycle 9 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986130176E-01 A.U. after 9 cycles NFock= 8 Conv=0.24D-08 -V/T= 1.0006 KE=-5.059994124686D+01 PE=-2.024172135876D+02 EE= 1.159977720134D+02 Leave Link 502 at Sun Oct 4 19:20:02 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 19:20:02 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 19:20:03 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 19:20:03 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.05997813D-07 2.52628250D-01-4.85859696D-07 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000029 0.000000937 0.000000817 2 1 -0.000000422 -0.000000500 -0.000000323 3 1 -0.000000035 -0.000000617 -0.000000146 4 6 0.000003824 -0.000000020 0.000000359 5 1 -0.000000536 -0.000001437 0.000000418 6 6 0.000003501 -0.000000497 -0.000003472 7 1 0.000001752 0.000002220 0.000001277 8 1 -0.000000091 -0.000000086 -0.000001055 9 6 -0.000003507 -0.000000496 0.000003462 10 1 0.000000090 -0.000000084 0.000001061 11 1 -0.000001749 0.000002216 -0.000001278 12 6 -0.000003815 -0.000000026 -0.000000352 13 1 0.000000534 -0.000001433 -0.000000420 14 6 -0.000000028 0.000000933 -0.000000811 15 1 0.000000420 -0.000000497 0.000000321 16 1 0.000000032 -0.000000613 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001514 Leave Link 716 at Sun Oct 4 19:20:03 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 0.000008263 RMS 0.000001383 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 = .13826D-05 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 15 16 DE= -3.01D-09 DEPred=-3.15D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 8.18D-03 DXMaxT set to 1.84D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00184 0.00656 0.01747 0.01890 Eigenvalues --- 0.03100 0.03204 0.03204 0.03579 0.03812 Eigenvalues --- 0.03864 0.03909 0.05315 0.09158 0.09507 Eigenvalues --- 0.12571 0.12940 0.13372 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.20033 0.21896 Eigenvalues --- 0.22000 0.22167 0.29599 0.31522 0.34079 Eigenvalues --- 0.34706 0.35167 0.35404 0.35754 0.36381 Eigenvalues --- 0.36656 0.36725 0.36818 0.36912 0.43025 Eigenvalues --- 0.63025 0.85572 Eigenvalue 1 is 4.19D-05 Eigenvector: D8 D24 D9 D22 D10 1 0.28734 0.28732 0.28425 0.28423 0.27966 D20 D5 D25 D6 D23 1 0.27964 0.27907 0.27906 0.27599 0.27598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.34385071D-10. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.01D-09 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6581505156D-04 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.89D-10 Info= 0 Equed=N FErr= 6.96D-09 BErr= 9.22D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 5.46D-10 Info= 0 Equed=N FErr= 5.60D-10 BErr= 5.99D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.75D-10 Info= 0 Equed=N FErr= 2.05D-10 BErr= 9.49D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.38D-10 Info= 0 Equed=N FErr= 1.46D-10 BErr= 9.34D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 9.96D-10 Info= 0 Equed=N FErr= 3.37D-11 BErr= 1.04D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.18D-09 Info= 0 Equed=N FErr= 3.50D-11 BErr= 9.75D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.53D-09 Info= 0 Equed=N FErr= 3.45D-11 BErr= 3.89D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 4.33D-09 Info= 0 Equed=N FErr= 6.33D-13 BErr= 6.98D-17 DIIS inversion failure, remove point 3. InvSVX: RCond= 2.96D-06 Info= 0 Equed=N FErr= 1.21D-15 BErr= 0.00D+00 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15543 -0.15543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025325 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 6.43D-04 DCOld= 1.00D+10 DXMaxT= 1.84D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03966 R2 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R3 2.51708 -0.00000 -0.00000 0.00000 -0.00000 2.51708 R4 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R5 2.83636 0.00000 -0.00000 0.00001 0.00001 2.83637 R6 2.10012 0.00000 -0.00000 0.00001 0.00001 2.10013 R7 2.09849 0.00000 -0.00000 0.00000 0.00000 2.09849 R8 2.90019 0.00001 -0.00000 0.00003 0.00002 2.90021 R9 2.09849 0.00000 -0.00000 0.00000 0.00000 2.09849 R10 2.10012 0.00000 -0.00000 0.00001 0.00001 2.10013 R11 2.83636 0.00000 -0.00000 0.00001 0.00001 2.83637 R12 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R13 2.51708 -0.00000 -0.00000 0.00000 -0.00000 2.51708 R14 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03966 R15 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 A1 1.96937 0.00000 -0.00000 0.00000 0.00000 1.96937 A2 2.16429 0.00000 -0.00000 -0.00000 -0.00000 2.16429 A3 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A4 2.12031 -0.00000 -0.00000 -0.00000 -0.00000 2.12030 A5 2.14923 0.00000 -0.00000 0.00000 0.00000 2.14923 A6 2.01364 0.00000 0.00000 0.00000 0.00000 2.01365 A7 1.90420 -0.00000 0.00001 -0.00001 0.00000 1.90420 A8 1.92009 -0.00000 -0.00001 -0.00000 -0.00001 1.92008 A9 1.97613 0.00000 0.00000 0.00001 0.00001 1.97614 A10 1.83549 0.00000 0.00001 -0.00000 0.00001 1.83550 A11 1.90652 -0.00000 -0.00000 -0.00000 -0.00001 1.90651 A12 1.91604 -0.00000 -0.00000 0.00000 -0.00000 1.91604 A13 1.91604 -0.00000 -0.00000 0.00000 -0.00000 1.91604 A14 1.90652 -0.00000 -0.00000 -0.00000 -0.00001 1.90651 A15 1.97613 0.00000 0.00000 0.00001 0.00001 1.97614 A16 1.83549 0.00000 0.00001 -0.00000 0.00001 1.83550 A17 1.92009 -0.00000 -0.00001 -0.00000 -0.00001 1.92008 A18 1.90420 -0.00000 0.00001 -0.00001 0.00000 1.90420 A19 2.01364 0.00000 0.00000 0.00000 0.00000 2.01365 A20 2.14923 0.00000 -0.00000 0.00000 0.00000 2.14923 A21 2.12031 -0.00000 -0.00000 -0.00000 -0.00000 2.12030 A22 2.16429 0.00000 -0.00000 -0.00000 -0.00000 2.16429 A23 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A24 1.96937 0.00000 -0.00000 0.00000 0.00000 1.96937 D1 3.13863 -0.00000 0.00001 -0.00003 -0.00003 3.13860 D2 -0.00768 -0.00000 0.00001 -0.00000 0.00001 -0.00767 D3 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 D4 3.13411 0.00000 0.00001 0.00003 0.00004 3.13415 D5 -1.15865 -0.00000 0.00035 -0.00001 0.00034 -1.15832 D6 0.84647 -0.00000 0.00035 -0.00002 0.00034 0.84680 D7 2.99750 -0.00000 0.00034 -0.00001 0.00033 2.99783 D8 1.97849 0.00000 0.00036 0.00002 0.00037 1.97886 D9 -2.29958 0.00000 0.00036 0.00001 0.00037 -2.29921 D10 -0.14855 0.00000 0.00035 0.00002 0.00037 -0.14818 D11 1.02417 -0.00000 -0.00011 0.00000 -0.00011 1.02406 D12 3.02836 -0.00000 -0.00011 0.00000 -0.00011 3.02825 D13 -1.12909 -0.00000 -0.00010 -0.00000 -0.00010 -1.12919 D14 -1.10156 0.00000 -0.00013 0.00001 -0.00012 -1.10168 D15 0.90262 0.00000 -0.00012 0.00001 -0.00011 0.90251 D16 3.02836 -0.00000 -0.00011 0.00000 -0.00011 3.02825 D17 -3.10575 0.00000 -0.00013 0.00001 -0.00012 -3.10587 D18 -1.10156 0.00000 -0.00013 0.00001 -0.00012 -1.10168 D19 1.02417 -0.00000 -0.00011 0.00000 -0.00011 1.02406 D20 -0.14856 0.00000 0.00035 0.00002 0.00037 -0.14819 D21 2.99749 -0.00000 0.00034 -0.00001 0.00033 2.99782 D22 -2.29959 0.00000 0.00036 0.00001 0.00037 -2.29922 D23 0.84645 -0.00000 0.00035 -0.00002 0.00034 0.84679 D24 1.97847 0.00000 0.00036 0.00002 0.00037 1.97885 D25 -1.15866 -0.00000 0.00035 -0.00001 0.00034 -1.15833 D26 -0.00768 -0.00000 0.00001 -0.00000 0.00001 -0.00767 D27 3.13411 0.00000 0.00001 0.00003 0.00004 3.13415 D28 3.13863 -0.00000 0.00001 -0.00003 -0.00003 3.13860 D29 -0.00276 0.00000 0.00000 -0.00000 0.00000 -0.00276 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.684363D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0797 -DE/DX = 0.0 ! ! R3 R(1,4) 1.332 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1113 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1105 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.332 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1584 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4846 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.1416 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3733 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1026 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.0131 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.2236 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.1658 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2353 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.7812 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.7811 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2353 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.2236 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.1658 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.0131 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1026 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3733 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.1416 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4846 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0048 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1584 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8303 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.4401 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1581 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5714 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -66.3859 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 48.4989 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 171.744 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 113.3588 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -131.7563 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -8.5112 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.6807 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 173.5121 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.6921 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.115 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 51.7164 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 173.5121 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9464 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.115 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.6807 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -8.5119 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 171.7434 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -131.757 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 48.4983 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 113.3582 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -66.3866 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.4401 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5714 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8303 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 2 0.758 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:20:03 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 2.748633 -0.612172 -0.232150 2 1 0 3.256083 -0.039232 -0.993210 3 1 0 3.333972 -1.446384 0.124380 4 6 0 1.530143 -0.328801 0.225193 5 1 0 1.053927 -0.938977 0.995377 6 6 0 0.720497 0.836492 -0.264071 7 1 0 1.221753 1.780729 0.039622 8 1 0 0.713840 0.855201 -1.374365 9 6 0 -0.720490 0.836510 0.264043 10 1 0 -0.713832 0.855251 1.374336 11 1 0 -1.221733 1.780745 -0.039677 12 6 0 -1.530152 -0.328785 -0.225187 13 1 0 -1.053949 -0.938983 -0.995363 14 6 0 -2.748641 -0.612134 0.232173 15 1 0 -3.256079 -0.039171 0.993225 16 1 0 -3.333992 -1.446348 -0.124334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079342 0.000000 3 H 1.079650 1.798653 0.000000 4 C 1.331984 2.132423 2.124372 0.000000 5 H 2.117937 3.100567 2.492931 1.091916 0.000000 6 C 2.492586 2.779880 3.491800 1.500937 2.202198 7 H 2.851525 2.918475 3.857837 2.140013 2.887634 8 H 2.756488 2.721818 3.795870 2.150999 2.991724 9 C 3.792058 4.261542 4.655080 2.534720 2.614528 10 H 4.089352 4.708036 4.821269 2.785307 2.547123 11 H 4.639709 4.926700 5.585313 3.477522 3.694164 12 C 4.288165 4.856104 5.003092 3.093259 2.922255 13 H 3.892163 4.402946 4.556877 2.922261 2.899342 14 C 5.516849 6.155201 6.140503 4.288161 3.892150 15 H 6.155196 6.808390 6.794402 4.856097 4.402931 16 H 6.140505 6.794410 6.672601 5.003088 4.556864 6 7 8 9 10 6 C 0.000000 7 H 1.111337 0.000000 8 H 1.110471 1.764634 0.000000 9 C 1.534714 2.171226 2.177621 0.000000 10 H 2.177620 2.526749 3.097354 1.110471 0.000000 11 H 2.171226 2.444772 2.526749 1.111337 1.764634 12 C 2.534720 3.477522 2.785307 1.500937 2.150999 13 H 2.614528 3.694164 2.547120 2.202198 2.991727 14 C 3.792057 4.639709 4.089353 2.492586 2.756485 15 H 4.261541 4.926700 4.708039 2.779880 2.721811 16 H 4.655079 5.585313 4.821270 3.491800 3.795868 11 12 13 14 15 11 H 0.000000 12 C 2.140013 0.000000 13 H 2.887630 1.091916 0.000000 14 C 2.851530 1.331984 2.117937 0.000000 15 H 2.918483 2.132423 3.100567 1.079342 0.000000 16 H 3.857840 2.124372 2.492931 1.079650 1.798653 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= 7.97D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758043 -0.594098 -0.045906 2 1 0 3.315754 -0.021141 -0.770929 3 1 0 3.317959 -1.428313 0.349347 4 6 0 1.511434 -0.310741 0.328064 5 1 0 0.984269 -0.920933 1.064301 6 6 0 0.736689 0.854555 -0.214770 7 1 0 1.216273 1.798790 0.122115 8 1 0 0.805069 0.873284 -1.322975 9 6 0 -0.736689 0.854556 0.214772 10 1 0 -0.805068 0.873278 1.322977 11 1 0 -1.216270 1.798793 -0.122108 12 6 0 -1.511436 -0.310736 -0.328069 13 1 0 -0.984276 -0.920918 -1.064317 14 6 0 -2.758042 -0.594099 0.045909 15 1 0 -3.315747 -0.021152 0.770944 16 1 0 -3.317960 -1.428310 -0.349349 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5003283 1.6196388 1.4724652 Leave Link 202 at Sun Oct 4 19:20:03 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 -- -1.05640 -0.99473 -0.92606 -0.80202 -0.73040 Alpha occ. eigenvalues -- -0.71122 -0.58850 -0.56488 -0.56026 -0.54379 Alpha occ. eigenvalues -- -0.49018 -0.48179 -0.45379 -0.43911 -0.42912 Alpha occ. eigenvalues -- -0.36997 -0.36858 Alpha virt. eigenvalues -- 0.04511 0.04787 0.14497 0.15415 0.16164 Alpha virt. eigenvalues -- 0.20195 0.20821 0.21022 0.21276 0.22145 Alpha virt. eigenvalues -- 0.22145 0.22786 0.22808 0.24046 0.24165 Alpha virt. eigenvalues -- 0.24539 0.24594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396906 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060110 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285355 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 0.851809 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.285355 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851809 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060110 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 0.862197 0.000000 0.000000 0.000000 14 C 0.000000 4.396906 0.000000 0.000000 15 H 0.000000 0.000000 0.847468 0.000000 16 H 0.000000 0.000000 0.000000 0.846267 Mulliken charges: 1 1 C -0.396906 2 H 0.152532 3 H 0.153733 4 C -0.060110 5 H 0.137803 6 C -0.285355 7 H 0.148191 8 H 0.150113 9 C -0.285355 10 H 0.150113 11 H 0.148191 12 C -0.060110 13 H 0.137803 14 C -0.396906 15 H 0.152532 16 H 0.153733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090641 4 C 0.077693 6 C 0.012948 9 C 0.012948 12 C 0.077693 14 C -0.090641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.6421 Z= -0.0000 Tot= 0.6421 N-N= 1.370493814341D+02 E-N=-2.024172135995D+02 KE=-5.059994124686D+01 Leave Link 601 at Sun Oct 4 19:20:03 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 gauche2 pm6\\0,1\C,2.748633212,-0.6121724219,-0.2 321501554\H,3.2560833053,-0.0392317634,-0.9932103986\H,3.3339717933,-1 .4463844144,0.1243802539\C,1.5301430353,-0.3288008026,0.2251929075\H,1 .0539266239,-0.9389766513,0.9953774334\C,0.7204971884,0.8364919776,-0. 2640711749\H,1.2217532647,1.7807285288,0.0396217706\H,0.7138397277,0.8 552014396,-1.3743646307\C,-0.7204897383,0.8365098169,0.2640434438\H,-0 .7138318798,0.8552514592,1.3743363173\H,-1.2217325796,1.780744613,-0.0 396769151\C,-1.5301521561,-0.3287854179,-0.2251873672\H,-1.0539489287, -0.9389833891,-0.9953625158\C,-2.748641334,-0.6121340228,0.2321725961\ H,-3.2560786909,-0.0391712214,0.993224665\H,-3.333991843,-1.4463477304 ,-0.12433423\\Version=ES64L-G16RevC.01\State=1-A\HF=0.0299986\RMSD=2.4 46e-09\RMSF=1.514e-06\Dipole=0.0000009,0.2526283,-0.0000048\PG=C01 [X( C6H10)]\\@ The archive entry for this job was punched. LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Leave Link 9999 at Sun Oct 4 19:20:03 2020, MaxMem= 8126464000 cpu: 0.4 elap: 0.0 Job cpu time: 0 days 0 hours 2 minutes 0.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 19:20:03 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 19:20:03 2020, MaxMem= 8126464000 cpu: 0.7 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l101.exe) Structure from the checkpoint file: "hexadiene_gauche2.chk" --------------------- hexadiene gauche2 pm6 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,2.748633212,-0.6121724219,-0.2321501554 H,0,3.2560833053,-0.0392317634,-0.9932103986 H,0,3.3339717933,-1.4463844144,0.1243802539 C,0,1.5301430353,-0.3288008026,0.2251929075 H,0,1.0539266239,-0.9389766513,0.9953774334 C,0,0.7204971884,0.8364919776,-0.2640711749 H,0,1.2217532647,1.7807285288,0.0396217706 H,0,0.7138397277,0.8552014396,-1.3743646307 C,0,-0.7204897383,0.8365098169,0.2640434438 H,0,-0.7138318798,0.8552514592,1.3743363173 H,0,-1.2217325796,1.780744613,-0.0396769151 C,0,-1.5301521561,-0.3287854179,-0.2251873672 H,0,-1.0539489287,-0.9389833891,-0.9953625158 C,0,-2.748641334,-0.6121340228,0.2321725961 H,0,-3.2560786909,-0.0391712214,0.993224665 H,0,-3.333991843,-1.4463477304,-0.12433423 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 19:20:03 2020, MaxMem= 8126464000 cpu: 5.9 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) 1.0793 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0797 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.332 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1105 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.5347 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.1105 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.1113 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.5009 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R13 R(12,14) 1.332 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) 112.8367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.0048 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.1584 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4846 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.1416 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.3733 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 109.1026 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 110.0131 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 113.2236 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 105.1658 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 109.2353 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 109.7812 calculate D2E/DX2 analytically ! ! A13 A(6,9,10) 109.7811 calculate D2E/DX2 analytically ! ! A14 A(6,9,11) 109.2353 calculate D2E/DX2 analytically ! ! A15 A(6,9,12) 113.2236 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.1658 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0131 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.1026 calculate D2E/DX2 analytically ! ! A19 A(9,12,13) 115.3733 calculate D2E/DX2 analytically ! ! A20 A(9,12,14) 123.1416 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 121.4846 calculate D2E/DX2 analytically ! ! A22 A(12,14,15) 124.0048 calculate D2E/DX2 analytically ! ! A23 A(12,14,16) 123.1584 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8367 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.8303 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.4401 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.1581 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.5714 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -66.3859 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 48.4989 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 171.744 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) 113.3588 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) -131.7563 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) -8.5112 calculate D2E/DX2 analytically ! ! D11 D(4,6,9,10) 58.6807 calculate D2E/DX2 analytically ! ! D12 D(4,6,9,11) 173.5121 calculate D2E/DX2 analytically ! ! D13 D(4,6,9,12) -64.6921 calculate D2E/DX2 analytically ! ! D14 D(7,6,9,10) -63.115 calculate D2E/DX2 analytically ! ! D15 D(7,6,9,11) 51.7164 calculate D2E/DX2 analytically ! ! D16 D(7,6,9,12) 173.5121 calculate D2E/DX2 analytically ! ! D17 D(8,6,9,10) -177.9464 calculate D2E/DX2 analytically ! ! D18 D(8,6,9,11) -63.115 calculate D2E/DX2 analytically ! ! D19 D(8,6,9,12) 58.6807 calculate D2E/DX2 analytically ! ! D20 D(6,9,12,13) -8.5119 calculate D2E/DX2 analytically ! ! D21 D(6,9,12,14) 171.7434 calculate D2E/DX2 analytically ! ! D22 D(10,9,12,13) -131.757 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,14) 48.4983 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,13) 113.3582 calculate D2E/DX2 analytically ! ! D25 D(11,9,12,14) -66.3866 calculate D2E/DX2 analytically ! ! D26 D(9,12,14,15) -0.4401 calculate D2E/DX2 analytically ! ! D27 D(9,12,14,16) 179.5714 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 179.8303 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) -0.1581 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 19:20:03 2020, MaxMem= 8126464000 cpu: 0.2 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748633 -0.612172 -0.232150 2 1 0 3.256083 -0.039232 -0.993210 3 1 0 3.333972 -1.446384 0.124380 4 6 0 1.530143 -0.328801 0.225193 5 1 0 1.053927 -0.938977 0.995377 6 6 0 0.720497 0.836492 -0.264071 7 1 0 1.221753 1.780729 0.039622 8 1 0 0.713840 0.855201 -1.374365 9 6 0 -0.720490 0.836510 0.264043 10 1 0 -0.713832 0.855251 1.374336 11 1 0 -1.221733 1.780745 -0.039677 12 6 0 -1.530152 -0.328785 -0.225187 13 1 0 -1.053949 -0.938983 -0.995363 14 6 0 -2.748641 -0.612134 0.232173 15 1 0 -3.256079 -0.039171 0.993225 16 1 0 -3.333992 -1.446348 -0.124334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079342 0.000000 3 H 1.079650 1.798653 0.000000 4 C 1.331984 2.132423 2.124372 0.000000 5 H 2.117937 3.100567 2.492931 1.091916 0.000000 6 C 2.492586 2.779880 3.491800 1.500937 2.202198 7 H 2.851525 2.918475 3.857837 2.140013 2.887634 8 H 2.756488 2.721818 3.795870 2.150999 2.991724 9 C 3.792058 4.261542 4.655080 2.534720 2.614528 10 H 4.089352 4.708036 4.821269 2.785307 2.547123 11 H 4.639709 4.926700 5.585313 3.477522 3.694164 12 C 4.288165 4.856104 5.003092 3.093259 2.922255 13 H 3.892163 4.402946 4.556877 2.922261 2.899342 14 C 5.516849 6.155201 6.140503 4.288161 3.892150 15 H 6.155196 6.808390 6.794402 4.856097 4.402931 16 H 6.140505 6.794410 6.672601 5.003088 4.556864 6 7 8 9 10 6 C 0.000000 7 H 1.111337 0.000000 8 H 1.110471 1.764634 0.000000 9 C 1.534714 2.171226 2.177621 0.000000 10 H 2.177620 2.526749 3.097354 1.110471 0.000000 11 H 2.171226 2.444772 2.526749 1.111337 1.764634 12 C 2.534720 3.477522 2.785307 1.500937 2.150999 13 H 2.614528 3.694164 2.547120 2.202198 2.991727 14 C 3.792057 4.639709 4.089353 2.492586 2.756485 15 H 4.261541 4.926700 4.708039 2.779880 2.721811 16 H 4.655079 5.585313 4.821270 3.491800 3.795868 11 12 13 14 15 11 H 0.000000 12 C 2.140013 0.000000 13 H 2.887630 1.091916 0.000000 14 C 2.851530 1.331984 2.117937 0.000000 15 H 2.918483 2.132423 3.100567 1.079342 0.000000 16 H 3.857840 2.124372 2.492931 1.079650 1.798653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 RotChk: IX=2 Diff= 8.49D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758043 -0.594098 -0.045906 2 1 0 3.315754 -0.021141 -0.770929 3 1 0 3.317959 -1.428313 0.349347 4 6 0 1.511434 -0.310741 0.328064 5 1 0 0.984269 -0.920933 1.064301 6 6 0 0.736689 0.854555 -0.214770 7 1 0 1.216273 1.798790 0.122115 8 1 0 0.805069 0.873284 -1.322975 9 6 0 -0.736689 0.854556 0.214772 10 1 0 -0.805068 0.873278 1.322977 11 1 0 -1.216270 1.798793 -0.122108 12 6 0 -1.511436 -0.310736 -0.328069 13 1 0 -0.984276 -0.920918 -1.064317 14 6 0 -2.758042 -0.594099 0.045909 15 1 0 -3.315747 -0.021152 0.770944 16 1 0 -3.317960 -1.428310 -0.349349 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5003283 1.6196388 1.4724652 Leave Link 202 at Sun Oct 4 19:20:03 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= 101.938718543 ECS= 2.824635058 EG= 0.286603352 EHC= 0.000480944 EAt= -29.534662019 AtH= 2.464281518 EPDDG= 0.000000000 ECC= 105.050437897 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 137.0493814341 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 19:20:03 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 19:20:04 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 19:20:04 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_gauche2.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 19:20:04 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= 0.299986130175967E-01 DIIS: error= 7.56D-10 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= 0.299986130175967E-01 IErMin= 1 ErrMin= 7.56D-10 ErrMax= 7.56D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-17 BMatP= 4.85D-17 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 RMSDP=4.77D-10 MaxDP=4.73D-09 OVMax= 0.00D+00 Cycle 2 Pass 2 IDiag 1: SCF Done: E(RPM6) = 0.299986130176E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-09 -V/T= 1.0006 KE=-5.059994126078D+01 PE=-2.024172135856D+02 EE= 1.159977720252D+02 Leave Link 502 at Sun Oct 4 19:20:04 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 19:20:04 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1101.exe) Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Leave Link 1101 at Sun Oct 4 19:20:04 2020, MaxMem= 8126464000 cpu: 0.9 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 19:20:04 2020, MaxMem= 8126464000 cpu: 0.3 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 16. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 8126403340. G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth=40 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Leave Link 1110 at Sun Oct 4 19:20:04 2020, MaxMem= 8126464000 cpu: 0.7 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=2.89D-01 Max=2.86D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.10D-02 Max=1.57D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.71D-03 Max=3.66D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.90D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=8.65D-05 Max=4.44D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.11D-05 Max=5.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.37D-06 Max=8.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.79D-07 Max=8.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.69D-08 Max=7.28D-08 NDo= 15 LinEq1: Iter= 9 NonCon= 0 RMS=1.83D-09 Max=8.13D-09 NDo= 2 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.62 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 19:20:04 2020, MaxMem= 8126464000 cpu: 1.3 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05640 -0.99473 -0.92606 -0.80202 -0.73040 Alpha occ. eigenvalues -- -0.71122 -0.58850 -0.56488 -0.56026 -0.54379 Alpha occ. eigenvalues -- -0.49018 -0.48179 -0.45379 -0.43911 -0.42912 Alpha occ. eigenvalues -- -0.36997 -0.36858 Alpha virt. eigenvalues -- 0.04511 0.04787 0.14497 0.15415 0.16164 Alpha virt. eigenvalues -- 0.20195 0.20821 0.21022 0.21276 0.22145 Alpha virt. eigenvalues -- 0.22145 0.22786 0.22808 0.24046 0.24165 Alpha virt. eigenvalues -- 0.24539 0.24594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.396906 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846267 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060110 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.285355 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 0.851809 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.285355 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849887 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851809 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060110 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 0.862197 0.000000 0.000000 0.000000 14 C 0.000000 4.396906 0.000000 0.000000 15 H 0.000000 0.000000 0.847468 0.000000 16 H 0.000000 0.000000 0.000000 0.846267 Mulliken charges: 1 1 C -0.396906 2 H 0.152532 3 H 0.153733 4 C -0.060110 5 H 0.137803 6 C -0.285355 7 H 0.148191 8 H 0.150113 9 C -0.285355 10 H 0.150113 11 H 0.148191 12 C -0.060110 13 H 0.137803 14 C -0.396906 15 H 0.152532 16 H 0.153733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090641 4 C 0.077693 6 C 0.012948 9 C 0.012948 12 C 0.077693 14 C -0.090641 APT charges: 1 1 C -0.538751 2 H 0.186768 3 H 0.191358 4 C 0.066661 5 H 0.135914 6 C -0.322977 7 H 0.138645 8 H 0.142376 9 C -0.322977 10 H 0.142376 11 H 0.138645 12 C 0.066661 13 H 0.135914 14 C -0.538751 15 H 0.186768 16 H 0.191358 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.160626 4 C 0.202575 6 C -0.041957 9 C -0.041957 12 C 0.202575 14 C -0.160625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.6421 Z= -0.0000 Tot= 0.6421 N-N= 1.370493814341D+02 E-N=-2.024172135824D+02 KE=-5.059994126078D+01 Exact polarizability: 76.698 0.000 34.802 -12.069 -0.000 28.374 Approx polarizability: 47.761 0.000 23.046 -9.322 -0.000 20.111 Leave Link 601 at Sun Oct 4 19:20:04 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 19:20:04 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 19:20:04 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 19:20:04 2020, MaxMem= 8126464000 cpu: 0.6 elap: 0.1 (Enter /apps/gaussian/g16-c01-avx/g16/l716.exe) Dipole =-5.06058613D-07 2.52628261D-01-4.86081637D-07 Polarizability= 7.66976557D+01 1.25429124D-04 3.48023433D+01 -1.20691021D+01-4.24123387D-05 2.83742884D+01 HyperPolar =-3.00233166D-04-3.64968753D+01 5.86484762D-05 -1.81829540D+01-1.04812272D-04-1.38227836D+01 -1.99543380D-06 1.09160408D-04 2.35086064D+00 -7.72291804D-05 Full mass-weighted force constant matrix: Low frequencies --- -20.0471 -2.6201 -0.7279 -0.5840 0.1559 0.3812 Low frequencies --- 0.9273 13.3798 106.9843 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.0566563 51.5373866 34.3647629 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 -- -20.0421 13.3672 106.9843 Red. masses -- 1.9472 2.5975 1.7755 Frc consts -- 0.0005 0.0003 0.0120 IR Inten -- 0.5387 0.3051 0.0103 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.13 0.14 0.15 0.06 0.04 0.01 -0.01 2 1 0.18 0.23 0.37 0.18 0.32 0.23 -0.08 -0.15 -0.23 3 1 -0.00 -0.00 0.08 0.19 0.17 0.03 0.13 0.13 0.11 4 6 -0.05 -0.09 -0.09 0.05 -0.06 -0.09 0.09 0.07 0.11 5 1 -0.19 -0.27 -0.34 0.01 -0.23 -0.25 0.21 0.23 0.33 6 6 0.00 -0.03 -0.04 -0.02 -0.09 -0.06 -0.01 -0.08 -0.05 7 1 0.05 -0.06 -0.01 -0.01 -0.07 -0.15 -0.04 0.01 -0.24 8 1 0.01 0.01 -0.04 -0.11 -0.15 -0.07 -0.09 -0.26 -0.06 9 6 0.00 0.03 -0.04 0.02 -0.09 0.06 0.01 -0.08 0.05 10 1 0.01 -0.01 -0.04 0.11 -0.15 0.07 0.09 -0.26 0.06 11 1 0.05 0.06 -0.01 0.01 -0.07 0.15 0.04 0.01 0.24 12 6 -0.05 0.09 -0.09 -0.05 -0.06 0.09 -0.09 0.07 -0.11 13 1 -0.19 0.27 -0.34 -0.01 -0.23 0.25 -0.21 0.23 -0.33 14 6 0.04 -0.05 0.13 -0.14 0.15 -0.06 -0.04 0.01 0.01 15 1 0.18 -0.23 0.37 -0.18 0.32 -0.23 0.08 -0.15 0.23 16 1 -0.00 0.00 0.08 -0.19 0.17 -0.03 -0.13 0.13 -0.11 4 5 6 A A A Frequencies -- 241.5713 327.9792 384.7505 Red. masses -- 2.1853 2.2297 2.9558 Frc consts -- 0.0751 0.1413 0.2578 IR Inten -- 0.9444 2.3675 0.0919 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.07 -0.01 -0.08 0.06 0.16 -0.13 0.03 2 1 -0.06 0.15 -0.10 0.20 -0.19 0.13 0.37 -0.30 0.07 3 1 0.18 0.09 -0.19 -0.22 -0.18 0.15 -0.06 -0.22 0.17 4 6 0.08 -0.05 0.07 0.00 0.12 -0.08 0.16 0.08 -0.10 5 1 0.15 -0.09 0.08 -0.09 0.14 -0.11 0.12 0.09 -0.09 6 6 0.04 -0.03 0.16 0.02 0.16 -0.02 0.04 0.06 0.02 7 1 -0.05 -0.07 0.41 -0.12 0.15 0.19 -0.03 0.06 0.14 8 1 0.25 0.16 0.17 0.09 0.35 0.00 0.05 0.19 0.02 9 6 -0.04 -0.03 -0.16 0.02 -0.16 -0.02 -0.04 0.06 -0.02 10 1 -0.25 0.16 -0.17 0.09 -0.35 0.00 -0.05 0.19 -0.02 11 1 0.05 -0.07 -0.41 -0.12 -0.15 0.19 0.03 0.06 -0.14 12 6 -0.08 -0.05 -0.07 0.00 -0.12 -0.08 -0.16 0.08 0.10 13 1 -0.15 -0.09 -0.08 -0.09 -0.14 -0.11 -0.12 0.09 0.09 14 6 -0.06 0.06 0.07 -0.01 0.08 0.06 -0.16 -0.13 -0.03 15 1 0.06 0.15 0.10 0.20 0.19 0.13 -0.37 -0.30 -0.07 16 1 -0.18 0.09 0.19 -0.22 0.18 0.15 0.06 -0.22 -0.17 7 8 9 A A A Frequencies -- 537.5285 552.4689 554.9491 Red. masses -- 1.8397 1.5030 1.2170 Frc consts -- 0.3132 0.2703 0.2208 IR Inten -- 4.1995 13.7109 5.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.02 -0.05 0.04 0.02 0.00 -0.02 -0.02 2 1 -0.05 0.31 0.21 -0.23 -0.05 -0.21 0.13 0.21 0.26 3 1 -0.14 -0.19 -0.41 0.17 0.28 0.21 -0.16 -0.30 -0.39 4 6 -0.03 0.03 0.10 -0.07 -0.05 -0.00 0.04 0.04 0.07 5 1 -0.14 -0.04 -0.06 -0.04 0.07 0.10 -0.03 -0.08 -0.08 6 6 0.12 0.05 -0.04 0.09 0.03 -0.04 0.01 0.00 0.01 7 1 0.08 0.10 -0.13 0.10 -0.07 0.25 -0.03 0.08 -0.18 8 1 0.18 -0.08 -0.04 0.24 0.27 -0.01 -0.02 -0.20 -0.00 9 6 0.12 -0.05 -0.04 0.09 -0.03 -0.04 -0.01 0.00 -0.01 10 1 0.18 0.08 -0.04 0.24 -0.27 -0.01 0.02 -0.20 0.00 11 1 0.08 -0.10 -0.13 0.10 0.07 0.25 0.03 0.08 0.18 12 6 -0.03 -0.03 0.10 -0.07 0.05 -0.00 -0.04 0.04 -0.07 13 1 -0.14 0.04 -0.06 -0.04 -0.07 0.10 0.03 -0.08 0.08 14 6 -0.08 -0.03 -0.02 -0.05 -0.04 0.02 -0.00 -0.02 0.02 15 1 -0.05 -0.31 0.21 -0.23 0.05 -0.21 -0.13 0.21 -0.26 16 1 -0.14 0.19 -0.41 0.16 -0.28 0.21 0.16 -0.30 0.39 10 11 12 A A A Frequencies -- 834.4916 868.1536 916.8967 Red. masses -- 1.4030 1.4752 1.4220 Frc consts -- 0.5756 0.6551 0.7044 IR Inten -- 29.9842 8.9028 17.9791 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 0.03 -0.05 0.00 0.04 -0.06 0.05 2 1 0.04 0.14 0.14 -0.17 -0.04 -0.16 -0.22 0.26 0.06 3 1 -0.01 -0.16 -0.25 0.27 0.17 0.08 0.29 -0.02 -0.31 4 6 0.02 -0.02 0.03 0.02 -0.04 0.03 0.01 -0.05 -0.01 5 1 0.13 0.13 0.22 -0.13 -0.22 -0.24 -0.00 0.25 0.22 6 6 -0.07 -0.06 -0.08 0.05 0.10 0.05 0.03 0.05 -0.08 7 1 -0.14 -0.15 0.35 0.13 0.14 -0.30 0.11 -0.04 0.04 8 1 0.19 0.27 -0.03 -0.04 -0.26 0.02 -0.05 0.20 -0.05 9 6 -0.07 0.06 -0.08 -0.05 0.10 -0.05 -0.03 0.05 0.08 10 1 0.19 -0.27 -0.03 0.04 -0.26 -0.02 0.05 0.20 0.05 11 1 -0.14 0.15 0.35 -0.13 0.14 0.30 -0.11 -0.04 -0.04 12 6 0.02 0.02 0.03 -0.02 -0.04 -0.03 -0.01 -0.05 0.01 13 1 0.13 -0.13 0.22 0.13 -0.22 0.24 0.00 0.25 -0.22 14 6 0.03 0.01 0.01 -0.03 -0.05 -0.00 -0.04 -0.06 -0.05 15 1 0.04 -0.14 0.14 0.17 -0.04 0.16 0.22 0.26 -0.06 16 1 -0.01 0.16 -0.25 -0.27 0.17 -0.08 -0.29 -0.02 0.31 13 14 15 A A A Frequencies -- 940.3944 971.6769 999.6687 Red. masses -- 1.3936 1.3398 1.4830 Frc consts -- 0.7261 0.7453 0.8732 IR Inten -- 16.1834 0.5178 2.6048 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.03 -0.01 0.03 -0.04 0.01 0.04 -0.02 2 1 -0.29 0.11 -0.11 0.13 -0.22 -0.10 0.21 -0.01 0.12 3 1 0.39 0.12 -0.12 -0.18 0.01 0.19 -0.15 -0.05 0.06 4 6 0.04 -0.00 0.04 0.02 0.04 0.08 -0.04 -0.08 -0.05 5 1 -0.18 -0.15 -0.25 -0.07 -0.35 -0.32 0.25 0.20 0.38 6 6 -0.04 0.05 -0.03 -0.01 -0.06 -0.03 0.03 0.05 0.08 7 1 -0.24 0.13 -0.01 -0.10 -0.05 0.15 0.23 0.01 -0.19 8 1 0.02 0.02 -0.02 0.27 -0.00 0.01 -0.07 -0.21 0.04 9 6 -0.04 -0.05 -0.03 -0.01 0.06 -0.03 -0.03 0.05 -0.08 10 1 0.02 -0.02 -0.02 0.27 0.00 0.01 0.07 -0.21 -0.04 11 1 -0.24 -0.13 -0.01 -0.10 0.05 0.15 -0.23 0.01 0.19 12 6 0.04 0.00 0.04 0.02 -0.04 0.08 0.04 -0.08 0.05 13 1 -0.18 0.15 -0.25 -0.07 0.35 -0.32 -0.25 0.20 -0.38 14 6 0.03 0.08 0.03 -0.01 -0.03 -0.04 -0.01 0.04 0.02 15 1 -0.29 -0.11 -0.11 0.13 0.22 -0.10 -0.21 -0.01 -0.12 16 1 0.39 -0.12 -0.12 -0.18 -0.01 0.19 0.15 -0.05 -0.06 16 17 18 A A A Frequencies -- 1039.2596 1039.6462 1111.0279 Red. masses -- 1.3040 1.3179 1.6608 Frc consts -- 0.8298 0.8393 1.2079 IR Inten -- 134.5172 72.5214 9.8012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.09 0.04 0.07 0.08 -0.00 -0.03 0.05 2 1 0.20 0.29 0.38 -0.16 -0.31 -0.37 -0.20 0.11 -0.03 3 1 0.15 0.26 0.35 -0.18 -0.27 -0.33 0.13 0.01 -0.12 4 6 0.01 0.01 0.02 -0.01 -0.02 -0.01 -0.02 0.03 -0.10 5 1 0.04 0.03 0.06 -0.01 -0.05 -0.04 0.02 0.17 0.06 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 0.09 7 1 -0.05 0.02 0.01 0.07 -0.02 -0.02 -0.49 0.24 -0.05 8 1 0.06 -0.02 0.00 -0.03 0.00 0.00 0.05 -0.22 0.06 9 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.03 -0.09 10 1 0.06 0.02 0.00 0.03 0.00 -0.00 -0.05 -0.22 -0.06 11 1 -0.05 -0.02 0.01 -0.07 -0.02 0.02 0.49 0.24 0.05 12 6 0.01 -0.01 0.02 0.01 -0.02 0.01 0.02 0.03 0.10 13 1 0.04 -0.03 0.06 0.01 -0.05 0.04 -0.02 0.17 -0.06 14 6 -0.04 0.06 -0.09 -0.04 0.07 -0.08 0.00 -0.03 -0.05 15 1 0.20 -0.29 0.38 0.16 -0.31 0.37 0.20 0.11 0.03 16 1 0.15 -0.26 0.35 0.18 -0.27 0.33 -0.13 0.01 0.12 19 20 21 A A A Frequencies -- 1111.2986 1165.4995 1207.7774 Red. masses -- 1.2776 1.5897 1.7192 Frc consts -- 0.9296 1.2723 1.4776 IR Inten -- 2.0334 0.9765 2.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.00 0.03 -0.01 -0.02 -0.02 0.03 2 1 -0.09 0.09 0.02 0.06 -0.05 -0.02 -0.19 0.13 -0.02 3 1 0.06 0.04 -0.00 -0.07 -0.01 0.02 0.05 0.02 -0.05 4 6 0.02 0.09 0.02 -0.01 -0.04 -0.01 -0.01 0.10 -0.10 5 1 -0.15 0.01 -0.16 -0.13 0.13 0.03 -0.14 0.22 -0.06 6 6 0.01 -0.05 -0.01 0.13 0.00 -0.08 0.02 -0.09 0.06 7 1 0.40 -0.27 0.10 -0.25 0.16 -0.03 -0.06 -0.07 0.18 8 1 -0.35 0.22 -0.03 0.56 -0.16 -0.03 0.38 -0.38 0.06 9 6 0.01 0.05 -0.01 -0.13 0.00 0.08 0.02 0.09 0.06 10 1 -0.35 -0.22 -0.03 -0.56 -0.16 0.03 0.38 0.38 0.06 11 1 0.40 0.27 0.10 0.25 0.16 0.03 -0.06 0.07 0.18 12 6 0.02 -0.09 0.02 0.01 -0.04 0.01 -0.01 -0.10 -0.10 13 1 -0.15 -0.01 -0.16 0.13 0.13 -0.03 -0.14 -0.22 -0.06 14 6 -0.02 0.02 0.00 -0.00 0.03 0.01 -0.02 0.02 0.03 15 1 -0.09 -0.09 0.02 -0.06 -0.05 0.02 -0.19 -0.13 -0.02 16 1 0.06 -0.04 -0.00 0.07 -0.01 -0.02 0.05 -0.02 -0.05 22 23 24 A A A Frequencies -- 1221.6884 1252.3619 1256.8149 Red. masses -- 1.5041 1.1750 1.2208 Frc consts -- 1.3226 1.0858 1.1362 IR Inten -- 1.0747 24.1288 50.8942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.01 2 1 -0.14 0.10 -0.02 0.09 -0.05 -0.00 -0.06 0.04 -0.00 3 1 -0.01 0.01 0.00 -0.03 -0.01 0.02 0.01 0.01 -0.01 4 6 0.01 0.08 -0.06 0.01 -0.04 0.02 -0.00 0.04 -0.02 5 1 -0.22 0.22 -0.09 -0.20 0.13 -0.01 -0.04 0.05 -0.03 6 6 0.09 -0.06 0.03 0.02 0.06 -0.04 0.01 -0.07 0.05 7 1 0.34 -0.26 0.22 -0.07 -0.09 0.43 0.23 0.02 -0.46 8 1 -0.06 -0.33 0.01 -0.26 -0.39 -0.05 0.26 0.38 0.05 9 6 -0.09 -0.06 -0.03 0.02 -0.06 -0.04 -0.01 -0.07 -0.05 10 1 0.06 -0.33 -0.01 -0.26 0.39 -0.05 -0.26 0.38 -0.05 11 1 -0.34 -0.26 -0.22 -0.07 0.09 0.43 -0.23 0.02 0.46 12 6 -0.01 0.08 0.06 0.01 0.04 0.02 0.00 0.04 0.02 13 1 0.22 0.22 0.09 -0.20 -0.13 -0.01 0.04 0.05 0.03 14 6 0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.01 15 1 0.14 0.10 0.02 0.09 0.05 -0.00 0.06 0.04 0.00 16 1 0.01 0.01 -0.00 -0.03 0.01 0.02 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1279.7780 1291.3617 1302.5935 Red. masses -- 1.2826 1.1499 1.3124 Frc consts -- 1.2377 1.1298 1.3120 IR Inten -- 1.6517 1.9139 1.2446 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.02 2 1 -0.02 -0.00 0.02 -0.14 0.08 0.01 -0.28 0.20 -0.02 3 1 0.10 0.02 -0.07 -0.01 -0.01 0.01 -0.18 -0.06 0.13 4 6 -0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.00 0.03 -0.03 5 1 0.31 -0.21 0.01 0.50 -0.35 0.04 0.44 -0.29 0.04 6 6 -0.09 0.03 -0.03 -0.00 0.05 -0.02 0.10 -0.01 -0.01 7 1 0.23 -0.15 0.08 0.11 -0.08 0.16 -0.08 0.07 -0.00 8 1 0.45 -0.22 -0.01 -0.03 -0.20 -0.03 -0.13 0.07 -0.02 9 6 0.09 0.03 0.03 -0.00 -0.05 -0.02 -0.10 -0.01 0.01 10 1 -0.45 -0.22 0.01 -0.03 0.20 -0.03 0.13 0.07 0.02 11 1 -0.23 -0.15 -0.08 0.11 0.08 0.16 0.08 0.07 0.00 12 6 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.03 0.03 13 1 -0.31 -0.21 -0.01 0.50 0.35 0.04 -0.44 -0.29 -0.04 14 6 0.01 -0.02 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.02 15 1 0.02 -0.00 -0.02 -0.14 -0.08 0.01 0.28 0.20 0.02 16 1 -0.10 0.02 0.07 -0.01 0.01 0.01 0.18 -0.06 -0.13 28 29 30 A A A Frequencies -- 1311.3109 1342.3520 1349.4208 Red. masses -- 1.2018 1.3159 1.3628 Frc consts -- 1.2176 1.3970 1.4621 IR Inten -- 44.7086 0.0153 4.5559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.06 0.00 0.02 -0.05 0.01 0.02 2 1 0.28 -0.22 0.04 0.32 -0.29 0.08 0.27 -0.25 0.07 3 1 0.28 0.09 -0.20 0.37 0.15 -0.29 0.31 0.13 -0.25 4 6 -0.02 0.00 0.01 -0.04 0.04 -0.01 -0.04 0.04 -0.02 5 1 -0.04 0.02 0.01 0.15 -0.11 0.02 0.11 -0.08 0.01 6 6 -0.07 0.06 0.00 0.07 -0.03 0.01 0.07 -0.07 0.00 7 1 0.36 -0.15 -0.05 -0.04 0.02 0.00 -0.28 0.10 0.08 8 1 0.27 -0.11 0.02 -0.13 0.04 -0.01 -0.22 0.05 -0.02 9 6 -0.07 -0.06 0.00 -0.07 -0.03 -0.01 0.07 0.07 0.00 10 1 0.27 0.11 0.02 0.13 0.04 0.01 -0.22 -0.05 -0.02 11 1 0.36 0.15 -0.05 0.04 0.02 -0.00 -0.28 -0.10 0.08 12 6 -0.02 -0.00 0.01 0.04 0.04 0.01 -0.04 -0.04 -0.02 13 1 -0.04 -0.02 0.01 -0.15 -0.11 -0.02 0.11 0.08 0.01 14 6 -0.00 -0.00 0.00 0.06 0.00 -0.02 -0.05 -0.01 0.02 15 1 0.28 0.22 0.04 -0.32 -0.29 -0.08 0.27 0.25 0.07 16 1 0.28 -0.09 -0.20 -0.37 0.15 0.29 0.31 -0.13 -0.25 31 32 33 A A A Frequencies -- 1787.4356 1788.0282 2660.9516 Red. masses -- 8.8966 8.9202 1.0793 Frc consts -- 16.7469 16.8024 4.5028 IR Inten -- 31.3953 7.1077 25.5427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.37 0.09 0.11 0.37 -0.09 -0.11 -0.00 -0.00 0.00 2 1 -0.08 -0.15 0.15 0.08 0.15 -0.15 0.00 0.00 -0.00 3 1 -0.09 0.16 -0.09 0.09 -0.16 0.09 -0.00 0.00 -0.00 4 6 0.42 -0.14 -0.09 -0.42 0.14 0.09 -0.00 -0.00 -0.00 5 1 0.05 0.14 -0.14 -0.06 -0.14 0.14 0.00 0.00 -0.00 6 6 -0.04 0.03 -0.01 0.03 -0.04 0.01 -0.01 -0.03 -0.05 7 1 0.01 -0.03 -0.05 -0.01 0.00 0.04 0.20 0.41 0.12 8 1 0.05 0.00 0.02 -0.04 -0.01 -0.02 -0.04 -0.03 0.52 9 6 -0.04 -0.03 -0.01 -0.03 -0.04 -0.01 0.01 -0.03 0.05 10 1 0.05 -0.00 0.02 0.04 -0.01 0.02 0.04 -0.03 -0.52 11 1 0.01 0.03 -0.05 0.01 0.00 -0.04 -0.20 0.41 -0.12 12 6 0.42 0.14 -0.09 0.42 0.14 -0.09 0.00 -0.00 0.00 13 1 0.05 -0.14 -0.14 0.06 -0.14 -0.14 -0.00 0.00 0.00 14 6 -0.37 -0.09 0.11 -0.37 -0.09 0.11 0.00 -0.00 -0.00 15 1 -0.08 0.15 0.15 -0.08 0.15 0.15 -0.00 0.00 0.00 16 1 -0.09 -0.16 -0.09 -0.09 -0.16 -0.09 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2669.7121 2724.0736 2724.4211 Red. masses -- 1.0843 1.0723 1.0750 Frc consts -- 4.5533 4.6883 4.7010 IR Inten -- 67.4057 40.4504 20.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.04 0.03 2 1 0.00 0.00 -0.00 0.20 0.18 -0.24 0.21 0.18 -0.25 3 1 -0.00 0.00 -0.00 -0.21 0.27 -0.12 -0.21 0.28 -0.12 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.02 0.01 -0.02 5 1 -0.01 -0.01 0.01 -0.21 -0.24 0.29 -0.21 -0.24 0.29 6 6 0.02 0.03 0.05 -0.00 -0.01 0.00 -0.01 -0.01 0.01 7 1 -0.24 -0.47 -0.14 0.07 0.14 0.05 0.06 0.11 0.04 8 1 0.04 0.03 -0.44 0.01 -0.00 -0.15 0.01 0.00 -0.14 9 6 0.02 -0.03 0.05 0.00 -0.01 -0.00 -0.01 0.01 0.01 10 1 0.04 -0.03 -0.44 -0.01 -0.00 0.15 0.01 -0.00 -0.14 11 1 -0.24 0.47 -0.14 -0.07 0.14 -0.05 0.06 -0.11 0.04 12 6 0.00 -0.00 0.00 -0.02 0.01 0.02 0.02 -0.01 -0.02 13 1 -0.01 0.01 0.01 0.21 -0.24 -0.29 -0.21 0.24 0.29 14 6 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.00 0.04 0.03 15 1 0.00 -0.00 -0.00 -0.20 0.18 0.24 0.21 -0.18 -0.25 16 1 -0.00 -0.00 -0.00 0.20 0.27 0.12 -0.21 -0.28 -0.12 37 38 39 A A A Frequencies -- 2735.3630 2737.0097 2753.8480 Red. masses -- 1.0565 1.0633 1.0816 Frc consts -- 4.6574 4.6932 4.8330 IR Inten -- 0.9940 1.1181 102.1267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.02 0.02 2 1 0.15 0.13 -0.17 0.14 0.12 -0.17 0.11 0.09 -0.13 3 1 -0.13 0.17 -0.07 -0.13 0.18 -0.08 -0.15 0.20 -0.09 4 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.03 0.03 5 1 0.06 0.06 -0.08 0.09 0.10 -0.12 0.27 0.30 -0.37 6 6 0.01 0.03 -0.02 0.02 0.02 -0.02 -0.01 -0.02 0.01 7 1 -0.19 -0.38 -0.14 -0.16 -0.32 -0.12 0.09 0.19 0.07 8 1 -0.02 0.00 0.40 -0.03 -0.00 0.45 0.01 0.00 -0.20 9 6 -0.01 0.03 0.02 0.02 -0.02 -0.02 0.01 -0.02 -0.01 10 1 0.02 0.00 -0.40 -0.03 0.00 0.45 -0.01 0.00 0.20 11 1 0.19 -0.38 0.14 -0.16 0.32 -0.12 -0.09 0.19 -0.07 12 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.03 -0.03 13 1 -0.06 0.06 0.08 0.09 -0.10 -0.12 -0.27 0.30 0.37 14 6 0.00 -0.02 -0.02 0.00 0.02 0.02 -0.00 -0.02 -0.02 15 1 -0.15 0.13 0.17 0.14 -0.12 -0.17 -0.11 0.09 0.13 16 1 0.13 0.17 0.07 -0.13 -0.18 -0.08 0.15 0.20 0.09 40 41 42 A A A Frequencies -- 2755.5007 2793.5963 2795.5210 Red. masses -- 1.0812 1.0549 1.0552 Frc consts -- 4.8367 4.8503 4.8584 IR Inten -- 121.3184 230.5275 10.8357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.02 0.04 -0.01 -0.01 0.04 -0.01 -0.01 2 1 -0.11 -0.09 0.12 -0.26 -0.27 0.34 -0.26 -0.27 0.34 3 1 0.14 -0.19 0.08 -0.25 0.38 -0.18 -0.25 0.38 -0.18 4 6 0.02 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 -0.26 -0.29 0.36 -0.02 -0.02 0.02 -0.02 -0.02 0.02 6 6 0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 7 1 -0.09 -0.18 -0.07 -0.01 -0.01 -0.00 -0.01 -0.03 -0.01 8 1 -0.02 -0.00 0.28 -0.00 -0.00 0.02 -0.00 -0.00 0.03 9 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.02 0.00 0.28 -0.00 0.00 0.02 0.00 -0.00 -0.03 11 1 -0.09 0.18 -0.07 -0.01 0.01 -0.00 0.01 -0.03 0.01 12 6 0.02 -0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.26 0.29 0.36 -0.02 0.02 0.02 0.02 -0.02 -0.02 14 6 -0.00 -0.02 -0.02 0.04 0.01 -0.01 -0.04 -0.01 0.01 15 1 -0.11 0.09 0.12 -0.26 0.27 0.34 0.26 -0.27 -0.34 16 1 0.14 0.19 0.08 -0.25 -0.38 -0.18 0.25 0.38 0.18 ------------------- - 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 -- 189.966191114.286251225.65967 X 0.99996 0.00000 -0.00866 Y -0.00000 1.00000 0.00000 Z 0.00866 -0.00000 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45594 0.07773 0.07067 Rotational constants (GHZ): 9.50033 1.61964 1.47247 1 imaginary frequencies ignored. Zero-point vibrational energy 343678.3 (Joules/Mol) 82.14110 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.23 153.93 347.57 471.89 553.57 (Kelvin) 773.38 794.88 798.45 1200.65 1249.08 1319.21 1353.02 1398.03 1438.30 1495.26 1495.82 1598.52 1598.91 1676.89 1737.72 1757.74 1801.87 1808.28 1841.32 1857.98 1874.14 1886.68 1931.35 1941.52 2571.72 2572.57 3828.52 3841.12 3919.33 3919.83 3935.58 3937.95 3962.17 3964.55 4019.36 4022.13 Zero-point correction= 0.130900 (Hartree/Particle) Thermal correction to Energy= 0.137711 Thermal correction to Enthalpy= 0.138655 Thermal correction to Gibbs Free Energy= 0.098703 Sum of electronic and zero-point Energies= 0.160899 Sum of electronic and thermal Energies= 0.167709 Sum of electronic and thermal Enthalpies= 0.168653 Sum of electronic and thermal Free Energies= 0.128701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.415 24.163 84.086 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.053 Vibrational 84.637 18.201 17.904 Vibration 1 0.593 1.987 7.434 Vibration 2 0.606 1.944 3.323 Vibration 3 0.658 1.777 1.791 Vibration 4 0.711 1.620 1.270 Vibration 5 0.754 1.503 1.020 Vibration 6 0.893 1.167 0.571 Vibration 7 0.908 1.134 0.539 Vibration 8 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.398080D-45 -45.400030 -104.537431 Total V=0 0.645380D+15 14.809815 34.100860 Vib (Bot) 0.746977D-58 -58.126693 -133.841656 Vib (Bot) 1 0.154998D+02 1.190326 2.740827 Vib (Bot) 2 0.191562D+01 0.282309 0.650041 Vib (Bot) 3 0.811106D+00 -0.090923 -0.209357 Vib (Bot) 4 0.570395D+00 -0.243824 -0.561426 Vib (Bot) 5 0.468362D+00 -0.329418 -0.758514 Vib (Bot) 6 0.295435D+00 -0.529538 -1.219306 Vib (Bot) 7 0.283383D+00 -0.547627 -1.260957 Vib (Bot) 8 0.281442D+00 -0.550612 -1.267830 Vib (V=0) 0.121102D+03 2.083152 4.796635 Vib (V=0) 1 0.160079D+02 1.204333 2.773080 Vib (V=0) 2 0.247980D+01 0.394416 0.908176 Vib (V=0) 3 0.145283D+01 0.162216 0.373516 Vib (V=0) 4 0.125852D+01 0.099860 0.229935 Vib (V=0) 5 0.118510D+01 0.073755 0.169828 Vib (V=0) 6 0.108076D+01 0.033729 0.077664 Vib (V=0) 7 0.107472D+01 0.031296 0.072062 Vib (V=0) 8 0.107377D+01 0.030910 0.071174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292278D+08 7.465796 17.190631 Rotational 0.182334D+06 5.260867 12.113594 hexadiene gauche2 pm6 IR Spectrum 22222222 22 11 1111111111 111 11 1 77777777 66 77 3333222222 111 00 09 99 8 8 555 3 3 2 1 99553322 76 88 4410985520 611 43 07 41 6 3 553 8 2 4 0 1 64647544 01 87 9213107228 511 09 02 07 8 4 528 5 8 2 7 3 XXXXXXXX XX XX X XXXXXXXX XXX XX XX XX X X XXX X X X X XXX XX XX X X XX XX X X XXX X X X X X XX X XXX X X X X XX XXX X XX XXX X XX XXX X XXX X XXX X XX X XX X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000029 0.000000937 0.000000817 2 1 -0.000000421 -0.000000500 -0.000000323 3 1 -0.000000035 -0.000000617 -0.000000146 4 6 0.000003824 -0.000000020 0.000000359 5 1 -0.000000537 -0.000001437 0.000000418 6 6 0.000003501 -0.000000497 -0.000003472 7 1 0.000001751 0.000002220 0.000001277 8 1 -0.000000090 -0.000000086 -0.000001055 9 6 -0.000003507 -0.000000496 0.000003462 10 1 0.000000090 -0.000000085 0.000001061 11 1 -0.000001749 0.000002216 -0.000001277 12 6 -0.000003815 -0.000000026 -0.000000352 13 1 0.000000535 -0.000001433 -0.000000420 14 6 -0.000000027 0.000000932 -0.000000810 15 1 0.000000420 -0.000000497 0.000000321 16 1 0.000000032 -0.000000613 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003824 RMS 0.000001514 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Leave Link 716 at Sun Oct 4 19:20:04 2020, MaxMem= 8126464000 cpu: 0.5 elap: 0.0 (Enter /apps/gaussian/g16-c01-avx/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Red2BG is reusing G-inverse. Internal Forces: Max 0.000008263 RMS 0.000001382 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 --- -0.00010 0.00005 0.00192 0.01988 0.01990 Eigenvalues --- 0.02246 0.02265 0.03281 0.03313 0.03836 Eigenvalues --- 0.03846 0.04559 0.04563 0.07516 0.08070 Eigenvalues --- 0.08572 0.08573 0.10100 0.10554 0.10570 Eigenvalues --- 0.10852 0.11250 0.11260 0.14210 0.14221 Eigenvalues --- 0.17291 0.17689 0.25330 0.25346 0.26877 Eigenvalues --- 0.26936 0.27101 0.27386 0.27575 0.27661 Eigenvalues --- 0.28234 0.28259 0.35537 0.41465 0.45890 Eigenvalues --- 0.78691 0.78727 Eigenvalue 1 is -1.00D-04 should be greater than 0.000000 Eigenvector: D8 D24 D9 D22 D10 1 0.29600 -0.29599 0.29455 -0.29455 0.29037 D20 D5 D25 D6 D23 1 -0.29036 0.28539 -0.28538 0.28395 -0.28394 Angle between quadratic step and forces= 86.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015385 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.90D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03966 R2 2.04024 0.00000 0.00000 0.00000 0.00000 2.04025 R3 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R4 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R5 2.83636 0.00000 0.00000 0.00000 0.00000 2.83637 R6 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 R7 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 R8 2.90019 0.00001 0.00000 0.00002 0.00002 2.90021 R9 2.09849 0.00000 0.00000 0.00000 0.00000 2.09849 R10 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 R11 2.83636 0.00000 0.00000 0.00000 0.00000 2.83637 R12 2.06342 0.00000 0.00000 0.00000 0.00000 2.06343 R13 2.51708 -0.00000 0.00000 -0.00000 -0.00000 2.51708 R14 2.03966 -0.00000 0.00000 -0.00000 -0.00000 2.03966 R15 2.04024 0.00000 0.00000 0.00000 0.00000 2.04025 A1 1.96937 0.00000 0.00000 0.00000 0.00000 1.96937 A2 2.16429 0.00000 0.00000 0.00000 0.00000 2.16429 A3 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A4 2.12031 -0.00000 0.00000 -0.00000 -0.00000 2.12030 A5 2.14923 0.00000 0.00000 0.00000 0.00000 2.14923 A6 2.01364 0.00000 0.00000 0.00000 0.00000 2.01365 A7 1.90420 -0.00000 0.00000 -0.00000 -0.00000 1.90420 A8 1.92009 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A9 1.97613 0.00000 0.00000 0.00001 0.00001 1.97614 A10 1.83549 0.00000 0.00000 0.00001 0.00001 1.83550 A11 1.90652 -0.00000 0.00000 -0.00001 -0.00001 1.90651 A12 1.91604 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A13 1.91604 -0.00000 0.00000 -0.00000 -0.00000 1.91604 A14 1.90652 -0.00000 0.00000 -0.00001 -0.00001 1.90651 A15 1.97613 0.00000 0.00000 0.00001 0.00001 1.97614 A16 1.83549 0.00000 0.00000 0.00001 0.00001 1.83550 A17 1.92009 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A18 1.90420 -0.00000 0.00000 -0.00000 -0.00000 1.90420 A19 2.01364 0.00000 0.00000 0.00000 0.00000 2.01365 A20 2.14923 0.00000 0.00000 0.00000 0.00000 2.14923 A21 2.12031 -0.00000 0.00000 -0.00000 -0.00000 2.12030 A22 2.16429 0.00000 0.00000 0.00000 0.00000 2.16429 A23 2.14952 -0.00000 0.00000 -0.00000 -0.00000 2.14952 A24 1.96937 0.00000 0.00000 0.00000 0.00000 1.96937 D1 3.13863 -0.00000 0.00000 -0.00002 -0.00002 3.13861 D2 -0.00768 -0.00000 0.00000 0.00000 0.00000 -0.00768 D3 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 D4 3.13411 0.00000 0.00000 0.00002 0.00002 3.13413 D5 -1.15865 -0.00000 0.00000 0.00020 0.00020 -1.15846 D6 0.84647 -0.00000 0.00000 0.00020 0.00020 0.84667 D7 2.99750 -0.00000 0.00000 0.00020 0.00020 2.99770 D8 1.97849 0.00000 0.00000 0.00022 0.00022 1.97870 D9 -2.29958 0.00000 0.00000 0.00023 0.00023 -2.29936 D10 -0.14855 0.00000 0.00000 0.00022 0.00022 -0.14833 D11 1.02417 -0.00000 0.00000 -0.00006 -0.00006 1.02411 D12 3.02836 -0.00000 0.00000 -0.00006 -0.00006 3.02830 D13 -1.12909 -0.00000 0.00000 -0.00006 -0.00006 -1.12915 D14 -1.10156 0.00000 0.00000 -0.00006 -0.00006 -1.10162 D15 0.90262 0.00000 0.00000 -0.00005 -0.00005 0.90257 D16 3.02836 -0.00000 0.00000 -0.00006 -0.00006 3.02830 D17 -3.10575 0.00000 0.00000 -0.00006 -0.00006 -3.10581 D18 -1.10156 0.00000 0.00000 -0.00006 -0.00006 -1.10162 D19 1.02417 -0.00000 0.00000 -0.00006 -0.00006 1.02411 D20 -0.14856 0.00000 0.00000 0.00022 0.00022 -0.14834 D21 2.99749 -0.00000 0.00000 0.00020 0.00020 2.99769 D22 -2.29959 0.00000 0.00000 0.00022 0.00022 -2.29937 D23 0.84645 -0.00000 0.00000 0.00020 0.00020 0.84666 D24 1.97847 0.00000 0.00000 0.00022 0.00022 1.97869 D25 -1.15866 -0.00000 0.00000 0.00020 0.00020 -1.15847 D26 -0.00768 -0.00000 0.00000 0.00000 0.00000 -0.00768 D27 3.13411 0.00000 0.00000 0.00002 0.00002 3.13413 D28 3.13863 -0.00000 0.00000 -0.00002 -0.00002 3.13861 D29 -0.00276 0.00000 0.00000 -0.00000 -0.00000 -0.00276 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.280250D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0793 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0797 -DE/DX = 0.0 ! ! R3 R(1,4) 1.332 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0919 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5009 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1113 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1105 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.1105 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1113 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5009 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.332 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0797 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.8367 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1584 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4846 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.1416 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3733 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1026 -DE/DX = 0.0 ! ! A8 A(4,6,8) 110.0131 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.2236 -DE/DX = 0.0 ! ! A10 A(7,6,8) 105.1658 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2353 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.7812 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.7811 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2353 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.2236 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.1658 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.0131 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1026 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3733 -DE/DX = 0.0 ! ! A20 A(9,12,14) 123.1416 -DE/DX = 0.0 ! ! A21 A(13,12,14) 121.4846 -DE/DX = 0.0 ! ! A22 A(12,14,15) 124.0048 -DE/DX = 0.0 ! ! A23 A(12,14,16) 123.1584 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8367 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.8303 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.4401 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1581 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.5714 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -66.3859 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 48.4989 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 171.744 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 113.3588 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -131.7563 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -8.5112 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.6807 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 173.5121 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.6921 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.115 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 51.7164 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 173.5121 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -177.9464 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -63.115 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.6807 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -8.5119 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 171.7434 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -131.757 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 48.4983 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 113.3582 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -66.3866 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.4401 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.5714 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.8303 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1581 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Oct 4 19:20:04 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 0.252628D+00 0.642117D+00 0.214187D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.252628D+00 0.642117D+00 0.214187D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.466248D+02 0.690908D+01 0.768738D+01 aniso 0.500283D+02 0.741343D+01 0.824855D+01 xx 0.748498D+02 0.110916D+02 0.123411D+02 yx -0.370533D-03 -0.549073D-04 -0.610926D-04 yy 0.348023D+02 0.515718D+01 0.573813D+01 zx -0.152166D+02 -0.225487D+01 -0.250888D+01 zy -0.411604D-04 -0.609934D-05 -0.678643D-05 zz 0.302222D+02 0.447847D+01 0.498297D+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) 0.433400D-03 0.374424D-05 0.138964D-05 _|_(z) 0.144467D-03 0.124808D-05 0.463212D-06 x -0.134301D-02 -0.116025D-04 -0.430617D-05 y -0.156987D+03 -0.135624D+01 -0.503357D+00 z 0.216700D-02 0.187212D-04 0.694819D-05 || 0.313974D+02 0.271249D+00 0.100671D+00 xxx -0.981383D-03 -0.847839D-05 -0.314667D-05 xxy -0.381832D+02 -0.329873D+00 -0.122429D+00 yxy 0.156272D-04 0.135006D-06 0.501063D-07 yyy -0.181830D+02 -0.157087D+00 -0.583011D-01 xxz 0.457541D-03 0.395279D-05 0.146704D-05 yxz -0.110776D+02 -0.957023D-01 -0.355189D-01 yyz 0.572473D-03 0.494572D-05 0.183556D-05 zxz 0.518087D-03 0.447587D-05 0.166117D-05 zyz 0.403722D+01 0.348784D-01 0.129448D-01 zzz -0.307680D-03 -0.265812D-05 -0.986534D-06 ---------------------------------------------------------------------- Dipole orientation: 6 5.19416983 0.43870308 -1.15681088 1 6.15311283 1.87687450 -0.07407922 1 6.30030275 -0.23501597 -2.73325178 6 2.89155199 -0.42555176 -0.62134093 1 1.99163228 -1.88096445 -1.77443701 6 1.36153840 0.49898729 1.58075518 1 2.30876646 -0.07494644 3.36509626 1 1.34896518 2.59713722 1.61615060 6 -1.36153590 -0.49899472 1.58076002 1 -1.34896219 -2.59714489 1.61613693 1 -2.30875203 0.07492327 3.36511258 6 -2.89156467 0.42556480 -0.62131693 1 -1.99166143 1.88100343 -1.77439314 6 -5.19417671 -0.43870170 -1.15679299 1 -6.15310357 -1.87689865 -0.07408095 1 -6.30032061 0.23503245 -2.73321973 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.252628D+00 0.642117D+00 0.214187D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.252628D+00 0.642117D+00 0.214187D+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 0.466248D+02 0.690908D+01 0.768738D+01 aniso 0.500283D+02 0.741343D+01 0.824855D+01 xx 0.748499D+02 0.110916D+02 0.123411D+02 yx 0.152164D+02 0.225484D+01 0.250885D+01 yy 0.302221D+02 0.447845D+01 0.498295D+01 zx 0.641833D-04 0.951098D-05 0.105824D-04 zy 0.102276D-04 0.151557D-05 0.168630D-05 zz 0.348023D+02 0.515718D+01 0.573813D+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) -0.313974D+02 -0.271249D+00 -0.100671D+00 _|_(z) -0.104658D+02 -0.904163D-01 -0.335571D-01 x -0.767831D-03 -0.663346D-05 -0.246194D-05 y 0.804127D-03 0.694704D-05 0.257832D-05 z -0.156987D+03 -0.135624D+01 -0.503357D+00 || 0.313974D+02 0.271249D+00 0.100671D+00 xxx -0.561690D-03 -0.485256D-05 -0.180098D-05 xxy 0.183942D-03 0.158912D-05 0.589785D-06 yxy 0.839841D-04 0.725557D-06 0.269283D-06 yyy 0.784549D-04 0.677789D-06 0.251555D-06 xxz -0.381832D+02 -0.329873D+00 -0.122429D+00 yxz 0.110778D+02 0.957036D-01 0.355194D-01 yyz 0.403714D+01 0.348777D-01 0.129445D-01 zxz 0.221762D-03 0.191585D-05 0.711050D-06 zyz 0.000000D+00 0.000000D+00 0.000000D+00 zzz -0.181830D+02 -0.157087D+00 -0.583011D-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 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THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 4 19:20:04 2020.