Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574838/Gau-19441.inp" -scrdir="/scratch/webmo-13362/574838/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19442. 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 16-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C7H6 2-methylbenzene Cs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 5 B7 6 A6 7 D5 0 H 4 B8 3 A7 2 D6 0 H 3 B9 4 A8 5 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.5033 B2 1.41731 B3 1.40727 B4 1.41122 B5 1.38624 B6 1.39047 B7 1.08505 B8 1.08821 B9 1.08881 B10 1.09662 B11 1.0942 B12 1.09662 A1 123.83326 A2 123.41067 A3 122.51024 A4 110.09097 A5 108.68302 A6 127.20537 A7 118.68153 A8 118.56924 A9 111.11845 A10 111.14825 A11 111.11845 D1 180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 -120.43601 D9 0. D10 120.43601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 estimate D2E/DX2 ! ! R2 R(1,11) 1.0966 estimate D2E/DX2 ! ! R3 R(1,12) 1.0942 estimate D2E/DX2 ! ! R4 R(1,13) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.4173 estimate D2E/DX2 ! ! R6 R(2,7) 1.3905 estimate D2E/DX2 ! ! R7 R(3,4) 1.4073 estimate D2E/DX2 ! ! R8 R(3,10) 1.0888 estimate D2E/DX2 ! ! R9 R(4,5) 1.4112 estimate D2E/DX2 ! ! R10 R(4,9) 1.0882 estimate D2E/DX2 ! ! R11 R(5,6) 1.3862 estimate D2E/DX2 ! ! R12 R(5,8) 1.085 estimate D2E/DX2 ! ! R13 R(6,7) 1.25 estimate D2E/DX2 ! ! A1 A(2,1,11) 111.1185 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.1482 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.1185 estimate D2E/DX2 ! ! A4 A(11,1,12) 108.1037 estimate D2E/DX2 ! ! A5 A(11,1,13) 107.0832 estimate D2E/DX2 ! ! A6 A(12,1,13) 108.1037 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.8333 estimate D2E/DX2 ! ! A8 A(1,2,7) 127.4837 estimate D2E/DX2 ! ! A9 A(3,2,7) 108.683 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.4107 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.0201 estimate D2E/DX2 ! ! A12 A(4,3,10) 118.5692 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.5102 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.6815 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.8082 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.091 estimate D2E/DX2 ! ! A17 A(4,5,8) 122.7037 estimate D2E/DX2 ! ! A18 A(6,5,8) 127.2054 estimate D2E/DX2 ! ! A19 A(5,6,7) 126.8879 estimate D2E/DX2 ! ! A20 A(2,7,6) 128.4172 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -120.436 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 59.564 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 120.436 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -59.564 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,10) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(7,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -180.0 estimate D2E/DX2 ! ! D12 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D22 D(8,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(5,6,7,2) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503305 3 6 0 1.177308 0.000000 2.292434 4 6 0 1.166929 0.000000 3.699665 5 6 0 -0.028711 0.000000 4.449330 6 6 0 -1.123742 0.000000 3.599283 7 6 0 -1.103377 0.000000 2.349458 8 1 0 -0.040377 0.000000 5.534313 9 1 0 2.117743 0.000000 4.228971 10 1 0 2.137362 0.000000 1.778808 11 1 0 -0.518211 0.881999 -0.395109 12 1 0 1.020506 0.000000 -0.394768 13 1 0 -0.518211 -0.881999 -0.395109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503305 0.000000 3 C 2.577074 1.417314 0.000000 4 C 3.879336 2.487111 1.407269 0.000000 5 C 4.449422 2.946165 2.471170 1.411224 0.000000 6 C 3.770627 2.378217 2.646258 2.292869 1.386244 7 C 2.595649 1.390474 2.281398 2.641467 2.358891 8 H 5.534461 4.031211 3.463024 2.196252 1.085046 9 H 4.729591 3.451679 2.152810 1.088215 2.157736 10 H 2.780733 2.155045 1.088814 2.152076 3.438541 11 H 1.096620 2.156488 3.297817 4.514952 4.948345 12 H 1.094200 2.155020 2.691773 4.097051 4.956424 13 H 1.096620 2.156488 3.297817 4.514952 4.948345 6 7 8 9 10 6 C 0.000000 7 C 1.249990 0.000000 8 H 2.217662 3.357569 0.000000 9 H 3.302080 3.729368 2.522181 0.000000 10 H 3.734826 3.290598 4.341240 2.450241 0.000000 11 H 4.135185 2.941597 6.013676 5.395210 3.543432 12 H 4.533237 3.470109 6.023245 4.752146 2.443727 13 H 4.135185 2.941597 6.013676 5.395210 3.543432 11 12 13 11 H 0.000000 12 H 1.773576 0.000000 13 H 1.763997 1.773576 0.000000 Stoichiometry C7H6 Framework group CS[SG(C7H4),X(H2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855882 -1.606225 0.000000 2 6 0 0.759589 -0.577600 0.000000 3 6 0 -0.621451 -0.896202 -0.000000 4 6 0 -1.640579 0.074255 -0.000000 5 6 0 -1.369167 1.459133 -0.000000 6 6 0 -0.000000 1.676051 0.000000 7 6 0 0.897506 0.806017 0.000000 8 1 0 -2.152414 2.210032 -0.000000 9 1 0 -2.677164 -0.256957 -0.000000 10 1 0 -0.903796 -1.947770 -0.000000 11 1 0 2.498599 -1.498668 0.881999 12 1 0 1.445495 -2.620550 0.000000 13 1 0 2.498599 -1.498668 -0.881999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7677650 2.4670845 1.8285190 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.0025078573 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.36D-04 NBF= 87 30 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 87 30 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=36470442. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -270.230191923 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.22527 -10.21412 -10.19903 -10.19726 -10.19134 Alpha occ. eigenvalues -- -10.19086 -10.18909 -0.86486 -0.77723 -0.73450 Alpha occ. eigenvalues -- -0.69566 -0.59083 -0.57823 -0.49502 -0.46164 Alpha occ. eigenvalues -- -0.43787 -0.42564 -0.39912 -0.38159 -0.37412 Alpha occ. eigenvalues -- -0.36395 -0.25418 -0.25371 -0.24727 Alpha virt. eigenvalues -- -0.06511 -0.01297 0.02075 0.10309 0.12249 Alpha virt. eigenvalues -- 0.14920 0.14966 0.16607 0.18746 0.21026 Alpha virt. eigenvalues -- 0.22794 0.28780 0.31723 0.35342 0.37888 Alpha virt. eigenvalues -- 0.45095 0.48735 0.50011 0.51349 0.52535 Alpha virt. eigenvalues -- 0.55322 0.56863 0.59459 0.59967 0.61653 Alpha virt. eigenvalues -- 0.62830 0.63819 0.66677 0.67625 0.70312 Alpha virt. eigenvalues -- 0.71749 0.72978 0.75832 0.78489 0.83368 Alpha virt. eigenvalues -- 0.84416 0.85195 0.87548 0.89416 0.91251 Alpha virt. eigenvalues -- 0.93766 0.95037 0.98333 1.07753 1.10284 Alpha virt. eigenvalues -- 1.14823 1.17270 1.26177 1.28342 1.32846 Alpha virt. eigenvalues -- 1.34600 1.44401 1.44828 1.47988 1.52988 Alpha virt. eigenvalues -- 1.56391 1.67486 1.73439 1.78051 1.79514 Alpha virt. eigenvalues -- 1.85684 1.87621 1.89263 1.95075 2.03457 Alpha virt. eigenvalues -- 2.08605 2.12205 2.15640 2.16945 2.21816 Alpha virt. eigenvalues -- 2.24032 2.25703 2.29344 2.33699 2.37409 Alpha virt. eigenvalues -- 2.46658 2.47888 2.55381 2.69666 2.73141 Alpha virt. eigenvalues -- 2.74550 2.79170 2.82225 2.84758 3.12743 Alpha virt. eigenvalues -- 3.40223 4.06971 4.10188 4.12173 4.24714 Alpha virt. eigenvalues -- 4.34453 4.39383 4.69293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219852 0.340556 -0.061679 0.006533 -0.000023 0.007891 2 C 0.340556 4.616796 0.571898 -0.024003 -0.022490 -0.042407 3 C -0.061679 0.571898 4.969004 0.531555 -0.033472 -0.070318 4 C 0.006533 -0.024003 0.531555 4.923169 0.551265 -0.045237 5 C -0.000023 -0.022490 -0.033472 0.551265 4.860518 0.545864 6 C 0.007891 -0.042407 -0.070318 -0.045237 0.545864 4.924600 7 C -0.072081 0.537921 -0.043886 -0.070243 -0.060401 0.733244 8 H 0.000011 0.000287 0.003617 -0.050481 0.353085 -0.039960 9 H -0.000117 0.003463 -0.034495 0.345180 -0.043143 0.006103 10 H -0.007353 -0.043176 0.344382 -0.041301 0.004301 0.002196 11 H 0.364956 -0.026046 0.000708 -0.000154 0.000017 -0.000090 12 H 0.358234 -0.026869 -0.000323 0.000104 0.000021 -0.000246 13 H 0.364956 -0.026046 0.000708 -0.000154 0.000017 -0.000090 7 8 9 10 11 12 1 C -0.072081 0.000011 -0.000117 -0.007353 0.364956 0.358234 2 C 0.537921 0.000287 0.003463 -0.043176 -0.026046 -0.026869 3 C -0.043886 0.003617 -0.034495 0.344382 0.000708 -0.000323 4 C -0.070243 -0.050481 0.345180 -0.041301 -0.000154 0.000104 5 C -0.060401 0.353085 -0.043143 0.004301 0.000017 0.000021 6 C 0.733244 -0.039960 0.006103 0.002196 -0.000090 -0.000246 7 C 5.009970 0.006194 0.002612 0.007815 -0.001439 0.003688 8 H 0.006194 0.587146 -0.002636 -0.000098 -0.000000 -0.000000 9 H 0.002612 -0.002636 0.587043 -0.002137 0.000001 -0.000014 10 H 0.007815 -0.000098 -0.002137 0.597155 0.000064 0.005366 11 H -0.001439 -0.000000 0.000001 0.000064 0.548154 -0.026712 12 H 0.003688 -0.000000 -0.000014 0.005366 -0.026712 0.555921 13 H -0.001439 -0.000000 0.000001 0.000064 -0.031153 -0.026712 13 1 C 0.364956 2 C -0.026046 3 C 0.000708 4 C -0.000154 5 C 0.000017 6 C -0.000090 7 C -0.001439 8 H -0.000000 9 H 0.000001 10 H 0.000064 11 H -0.031153 12 H -0.026712 13 H 0.548154 Mulliken charges: 1 1 C -0.521738 2 C 0.140117 3 C -0.177699 4 C -0.126234 5 C -0.155559 6 C -0.021551 7 C -0.051956 8 H 0.142834 9 H 0.138138 10 H 0.132723 11 H 0.171691 12 H 0.157541 13 H 0.171691 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020813 2 C 0.140117 3 C -0.044976 4 C 0.011904 5 C -0.012724 6 C -0.021551 7 C -0.051956 Electronic spatial extent (au): = 671.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5132 Y= -1.3630 Z= -0.0000 Tot= 1.4564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3554 YY= -38.8162 ZZ= -42.8835 XY= -2.5559 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9963 YY= 0.5355 ZZ= -3.5318 XY= -2.5559 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9224 YYY= -7.2266 ZZZ= -0.0000 XYY= -4.9431 XXY= -1.5117 XXZ= -0.0000 XZZ= 2.8565 YZZ= -2.0582 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.1935 YYYY= -408.7217 ZZZZ= -50.7965 XXXY= 84.3593 XXXZ= -0.0000 YYYX= 84.6073 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -138.3872 XXZZ= -86.2015 YYZZ= -82.3333 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 31.0307 N-N= 2.500025078573D+02 E-N=-1.125190998955D+03 KE= 2.675576049523D+02 Symmetry A' KE= 2.590769503894D+02 Symmetry A" KE= 8.480654562933D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045059 0.000000000 0.000016234 2 6 0.000045388 -0.000000000 -0.000016839 3 6 -0.000010252 0.000000000 0.000023081 4 6 -0.000001994 -0.000000000 -0.000010853 5 6 -0.000015082 0.000000000 -0.000009657 6 6 0.000007928 -0.000000000 0.000004872 7 6 -0.000016318 0.000000000 0.000005532 8 1 0.000002325 -0.000000000 0.000000222 9 1 0.000000565 -0.000000000 0.000001229 10 1 0.000002244 -0.000000000 -0.000003741 11 1 0.000018829 -0.000031409 -0.000001459 12 1 -0.000007404 0.000000000 -0.000007162 13 1 0.000018829 0.000031409 -0.000001459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045388 RMS 0.000015124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033293 RMS 0.000009376 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00722 0.01308 0.01916 0.01948 0.01967 Eigenvalues --- 0.02056 0.02077 0.03004 0.07156 0.07216 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22063 0.23398 0.24915 0.25000 Eigenvalues --- 0.32033 0.34059 0.34059 0.34332 0.34950 Eigenvalues --- 0.35020 0.35391 0.41090 0.41693 0.43872 Eigenvalues --- 0.46355 0.47121 0.80223 RFO step: Lambda=-1.86436823D-08 EMin= 7.22229043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.14D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84083 -0.00001 0.00000 -0.00002 -0.00002 2.84081 R2 2.07231 -0.00003 0.00000 -0.00010 -0.00010 2.07221 R3 2.06774 -0.00001 0.00000 -0.00001 -0.00001 2.06772 R4 2.07231 -0.00003 0.00000 -0.00010 -0.00010 2.07221 R5 2.67834 -0.00000 0.00000 -0.00001 -0.00001 2.67833 R6 2.62761 0.00002 0.00000 0.00003 0.00003 2.62765 R7 2.65935 -0.00001 0.00000 -0.00003 -0.00003 2.65933 R8 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R9 2.66683 0.00000 0.00000 0.00000 0.00000 2.66683 R10 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R11 2.61962 -0.00001 0.00000 -0.00003 -0.00003 2.61960 R12 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R13 2.36214 -0.00000 0.00000 -0.00000 -0.00000 2.36214 A1 1.93938 0.00001 0.00000 0.00009 0.00009 1.93948 A2 1.93990 0.00001 0.00000 0.00004 0.00004 1.93995 A3 1.93938 0.00001 0.00000 0.00009 0.00009 1.93948 A4 1.88677 -0.00001 0.00000 -0.00008 -0.00008 1.88669 A5 1.86895 -0.00001 0.00000 -0.00009 -0.00009 1.86887 A6 1.88677 -0.00001 0.00000 -0.00008 -0.00008 1.88669 A7 2.16130 0.00002 0.00000 0.00009 0.00009 2.16139 A8 2.22501 -0.00002 0.00000 -0.00009 -0.00009 2.22493 A9 1.89688 -0.00000 0.00000 -0.00001 -0.00001 1.89687 A10 2.15392 0.00000 0.00000 0.00000 0.00000 2.15392 A11 2.05984 -0.00000 0.00000 -0.00002 -0.00002 2.05982 A12 2.06942 0.00000 0.00000 0.00002 0.00002 2.06944 A13 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A14 2.07138 -0.00000 0.00000 -0.00000 -0.00000 2.07138 A15 2.07359 -0.00000 0.00000 -0.00000 -0.00000 2.07359 A16 1.92145 0.00000 0.00000 0.00001 0.00001 1.92146 A17 2.14158 -0.00001 0.00000 -0.00003 -0.00003 2.14156 A18 2.22015 0.00000 0.00000 0.00002 0.00002 2.22017 A19 2.21461 -0.00000 0.00000 -0.00001 -0.00001 2.21460 A20 2.24130 -0.00000 0.00000 -0.00000 -0.00000 2.24130 D1 -2.10200 0.00000 0.00000 0.00001 0.00001 -2.10200 D2 1.03959 0.00000 0.00000 0.00001 0.00001 1.03959 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10200 -0.00000 0.00000 -0.00001 -0.00001 2.10200 D6 -1.03959 -0.00000 0.00000 -0.00001 -0.00001 -1.03959 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-9.321846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4173 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4073 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4112 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,8) 1.085 -DE/DX = 0.0 ! ! R13 R(6,7) 1.25 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.1185 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1482 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.1185 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.1037 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.0832 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.1037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.8333 -DE/DX = 0.0 ! ! A8 A(1,2,7) 127.4837 -DE/DX = 0.0 ! ! A9 A(3,2,7) 108.683 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4107 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.0201 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.5692 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.5102 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.6815 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8082 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.091 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.7037 -DE/DX = 0.0 ! ! A18 A(6,5,8) 127.2054 -DE/DX = 0.0 ! ! A19 A(5,6,7) 126.8879 -DE/DX = 0.0 ! ! A20 A(2,7,6) 128.4172 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -120.436 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 59.564 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 120.436 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -59.564 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(8,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.503305 3 6 0 1.177308 -0.000000 2.292434 4 6 0 1.166929 0.000000 3.699665 5 6 0 -0.028711 0.000000 4.449330 6 6 0 -1.123742 0.000000 3.599283 7 6 0 -1.103377 0.000000 2.349458 8 1 0 -0.040377 0.000000 5.534313 9 1 0 2.117743 -0.000000 4.228971 10 1 0 2.137362 -0.000000 1.778808 11 1 0 -0.518211 0.881999 -0.395109 12 1 0 1.020506 -0.000000 -0.394768 13 1 0 -0.518211 -0.881999 -0.395109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503305 0.000000 3 C 2.577074 1.417314 0.000000 4 C 3.879336 2.487111 1.407269 0.000000 5 C 4.449422 2.946165 2.471170 1.411224 0.000000 6 C 3.770627 2.378217 2.646258 2.292869 1.386244 7 C 2.595649 1.390474 2.281398 2.641467 2.358891 8 H 5.534461 4.031211 3.463024 2.196252 1.085046 9 H 4.729591 3.451679 2.152810 1.088215 2.157736 10 H 2.780733 2.155045 1.088814 2.152076 3.438541 11 H 1.096620 2.156488 3.297817 4.514952 4.948345 12 H 1.094200 2.155020 2.691773 4.097051 4.956424 13 H 1.096620 2.156488 3.297817 4.514952 4.948345 6 7 8 9 10 6 C 0.000000 7 C 1.249990 0.000000 8 H 2.217662 3.357569 0.000000 9 H 3.302080 3.729368 2.522181 0.000000 10 H 3.734826 3.290598 4.341240 2.450241 0.000000 11 H 4.135185 2.941597 6.013676 5.395210 3.543432 12 H 4.533237 3.470109 6.023245 4.752146 2.443727 13 H 4.135185 2.941597 6.013676 5.395210 3.543432 11 12 13 11 H 0.000000 12 H 1.773576 0.000000 13 H 1.763997 1.773576 0.000000 Stoichiometry C7H6 Framework group CS[SG(C7H4),X(H2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155215 -2.449523 -0.000000 2 6 0 -0.000000 -0.954252 -0.000000 3 6 0 -1.089539 -0.047784 -0.000000 4 6 0 -0.933919 1.350854 -0.000000 5 6 0 0.332733 1.973063 0.000000 6 6 0 1.334144 1.014497 0.000000 7 6 0 1.184845 -0.226545 0.000000 8 1 0 0.456361 3.051043 0.000000 9 1 0 -1.825001 1.975502 -0.000000 10 1 0 -2.097494 -0.459540 -0.000000 11 1 0 0.319431 -2.896026 0.881999 12 1 0 -1.211027 -2.736815 -0.000000 13 1 0 0.319431 -2.896026 -0.881999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7677650 2.4670845 1.8285190 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,5,B7,6,A6,7,D5,0 H,4,B8,3,A7,2,D6,0 H,3,B9,4,A8,5,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.50330498 B2=1.41731409 B3=1.40726939 B4=1.41122373 B5=1.38624381 B6=1.39047356 B7=1.08504617 B8=1.08821495 B9=1.08881381 B10=1.09662002 B11=1.09420004 B12=1.09662002 A1=123.8332604 A2=123.4106668 A3=122.5102438 A4=110.0909681 A5=108.6830195 A6=127.2053665 A7=118.681528 A8=118.5692357 A9=111.11845414 A10=111.1482493 A11=111.11845414 D1=180. D2=0. D3=0. D4=0. D5=180. D6=180. D7=180. D8=-120.43601279 D9=0. D10=120.43601279 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H6\BESSELMAN\16-Feb-2021\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H6 2-methylbenzene C s\\0,1\C,0.,0.0000000003,0.\C,0.,0.0000000022,1.503304975\C,1.17730810 3,-0.0000000007,2.2924341534\C,1.1669286711,0.0000000011,3.6996652657\ C,-0.0287114997,0.000000006,4.4493298543\C,-1.1237418501,0.0000000086, 3.5992825406\C,-1.1033773089,0.000000007,2.3494581668\H,-0.0403771418, 0.0000000074,5.5343133141\H,2.1177425928,-0.0000000014,4.2289710956\H, 2.1373622163,-0.0000000046,1.778808201\H,-0.5182109822,0.8819986183,-0 .3951092128\H,1.0205057211,-0.0000000036,-0.3947680396\H,-0.5182109881 ,-0.8819986152,-0.3951092106\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 270.2301919\RMSD=3.817e-09\RMSF=1.512e-05\Dipole=0.5292155,0.,-0.21969 44\Quadrupole=-0.6416917,-2.6258072,3.267499,0.,0.7920082,0.\PG=CS [SG (C7H4),X(H2)]\\@ The archive entry for this job was punched. GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 1 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:18:24 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/574838/Gau-19442.chk" ----------------------- C7H6 2-methylbenzene Cs ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000003,0. C,0,0.,0.0000000022,1.503304975 C,0,1.177308103,-0.0000000007,2.2924341534 C,0,1.1669286711,0.0000000011,3.6996652657 C,0,-0.0287114997,0.000000006,4.4493298543 C,0,-1.1237418501,0.0000000086,3.5992825406 C,0,-1.1033773089,0.000000007,2.3494581668 H,0,-0.0403771418,0.0000000074,5.5343133141 H,0,2.1177425928,-0.0000000014,4.2289710956 H,0,2.1373622163,-0.0000000046,1.778808201 H,0,-0.5182109822,0.8819986183,-0.3951092128 H,0,1.0205057211,-0.0000000036,-0.3947680396 H,0,-0.5182109881,-0.8819986152,-0.3951092106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0966 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4173 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4073 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4112 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0882 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.085 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.25 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 111.1185 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 111.1482 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.1185 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 108.1037 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 107.0832 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 108.1037 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.8333 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 127.4837 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 108.683 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.4107 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.0201 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 118.5692 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.5102 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 118.6815 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 118.8082 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 110.091 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 122.7037 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 127.2054 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 126.8879 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 128.4172 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -120.436 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 59.564 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 120.436 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -59.564 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,2) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.503305 3 6 0 1.177308 -0.000000 2.292434 4 6 0 1.166929 0.000000 3.699665 5 6 0 -0.028711 0.000000 4.449330 6 6 0 -1.123742 0.000000 3.599283 7 6 0 -1.103377 0.000000 2.349458 8 1 0 -0.040377 0.000000 5.534313 9 1 0 2.117743 -0.000000 4.228971 10 1 0 2.137362 -0.000000 1.778808 11 1 0 -0.518211 0.881999 -0.395109 12 1 0 1.020506 -0.000000 -0.394768 13 1 0 -0.518211 -0.881999 -0.395109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503305 0.000000 3 C 2.577074 1.417314 0.000000 4 C 3.879336 2.487111 1.407269 0.000000 5 C 4.449422 2.946165 2.471170 1.411224 0.000000 6 C 3.770627 2.378217 2.646258 2.292869 1.386244 7 C 2.595649 1.390474 2.281398 2.641467 2.358891 8 H 5.534461 4.031211 3.463024 2.196252 1.085046 9 H 4.729591 3.451679 2.152810 1.088215 2.157736 10 H 2.780733 2.155045 1.088814 2.152076 3.438541 11 H 1.096620 2.156488 3.297817 4.514952 4.948345 12 H 1.094200 2.155020 2.691773 4.097051 4.956424 13 H 1.096620 2.156488 3.297817 4.514952 4.948345 6 7 8 9 10 6 C 0.000000 7 C 1.249990 0.000000 8 H 2.217662 3.357569 0.000000 9 H 3.302080 3.729368 2.522181 0.000000 10 H 3.734826 3.290598 4.341240 2.450241 0.000000 11 H 4.135185 2.941597 6.013676 5.395210 3.543432 12 H 4.533237 3.470109 6.023245 4.752146 2.443727 13 H 4.135185 2.941597 6.013676 5.395210 3.543432 11 12 13 11 H 0.000000 12 H 1.773576 0.000000 13 H 1.763997 1.773576 0.000000 Stoichiometry C7H6 Framework group CS[SG(C7H4),X(H2)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155215 -2.449523 -0.000000 2 6 0 0.000000 -0.954252 -0.000000 3 6 0 -1.089539 -0.047784 -0.000000 4 6 0 -0.933919 1.350854 0.000000 5 6 0 0.332733 1.973063 0.000000 6 6 0 1.334144 1.014497 0.000000 7 6 0 1.184845 -0.226545 -0.000000 8 1 0 0.456361 3.051043 0.000000 9 1 0 -1.825001 1.975502 0.000000 10 1 0 -2.097494 -0.459540 -0.000000 11 1 0 0.319431 -2.896026 0.881999 12 1 0 -1.211027 -2.736815 -0.000000 13 1 0 0.319431 -2.896026 -0.881999 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7677650 2.4670845 1.8285190 Standard basis: 6-31G(d) (6D, 7F) There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 87 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 250.0025078573 Hartrees. NAtoms= 13 NActive= 13 NUniq= 12 SFac= 1.17D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 6.36D-04 NBF= 87 30 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 87 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/574838/Gau-19442.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.895905 0.000000 0.000000 0.444246 Ang= 52.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=36470442. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.230191310 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 117 NOA= 24 NOB= 24 NVA= 93 NVB= 93 **** Warning!!: The largest alpha MO coefficient is 0.10549442D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=36475928. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 5.72D-15 2.56D-09 XBig12= 1.59D+02 7.39D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.72D-15 2.56D-09 XBig12= 8.65D+01 2.29D+00. 39 vectors produced by pass 2 Test12= 5.72D-15 2.56D-09 XBig12= 9.07D-01 1.80D-01. 39 vectors produced by pass 3 Test12= 5.72D-15 2.56D-09 XBig12= 1.93D-03 8.11D-03. 39 vectors produced by pass 4 Test12= 5.72D-15 2.56D-09 XBig12= 3.37D-06 3.07D-04. 26 vectors produced by pass 5 Test12= 5.72D-15 2.56D-09 XBig12= 3.10D-09 7.42D-06. 3 vectors produced by pass 6 Test12= 5.72D-15 2.56D-09 XBig12= 2.73D-12 2.24D-07. 1 vectors produced by pass 7 Test12= 5.72D-15 2.56D-09 XBig12= 1.86D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 225 with 39 vectors. Isotropic polarizability for W= 0.000000 64.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.22527 -10.21412 -10.19903 -10.19726 -10.19134 Alpha occ. eigenvalues -- -10.19086 -10.18909 -0.86486 -0.77723 -0.73450 Alpha occ. eigenvalues -- -0.69566 -0.59083 -0.57823 -0.49502 -0.46164 Alpha occ. eigenvalues -- -0.43787 -0.42564 -0.39912 -0.38159 -0.37412 Alpha occ. eigenvalues -- -0.36395 -0.25417 -0.25371 -0.24727 Alpha virt. eigenvalues -- -0.06511 -0.01297 0.02075 0.10309 0.12249 Alpha virt. eigenvalues -- 0.14920 0.14966 0.16607 0.18746 0.21026 Alpha virt. eigenvalues -- 0.22794 0.28780 0.31723 0.35342 0.37888 Alpha virt. eigenvalues -- 0.45095 0.48735 0.50011 0.51350 0.52535 Alpha virt. eigenvalues -- 0.55323 0.56863 0.59459 0.59967 0.61654 Alpha virt. eigenvalues -- 0.62831 0.63819 0.66677 0.67625 0.70312 Alpha virt. eigenvalues -- 0.71749 0.72978 0.75832 0.78489 0.83368 Alpha virt. eigenvalues -- 0.84415 0.85195 0.87548 0.89416 0.91251 Alpha virt. eigenvalues -- 0.93766 0.95037 0.98333 1.07753 1.10284 Alpha virt. eigenvalues -- 1.14823 1.17270 1.26177 1.28342 1.32846 Alpha virt. eigenvalues -- 1.34600 1.44401 1.44828 1.47988 1.52988 Alpha virt. eigenvalues -- 1.56391 1.67486 1.73439 1.78051 1.79514 Alpha virt. eigenvalues -- 1.85684 1.87621 1.89263 1.95075 2.03457 Alpha virt. eigenvalues -- 2.08605 2.12205 2.15640 2.16945 2.21816 Alpha virt. eigenvalues -- 2.24032 2.25703 2.29344 2.33699 2.37409 Alpha virt. eigenvalues -- 2.46658 2.47888 2.55381 2.69666 2.73141 Alpha virt. eigenvalues -- 2.74550 2.79170 2.82226 2.84758 3.12743 Alpha virt. eigenvalues -- 3.40223 4.06971 4.10188 4.12173 4.24714 Alpha virt. eigenvalues -- 4.34453 4.39383 4.69293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219848 0.340558 -0.061679 0.006533 -0.000023 0.007891 2 C 0.340558 4.616799 0.571902 -0.024003 -0.022490 -0.042408 3 C -0.061679 0.571902 4.968992 0.531552 -0.033472 -0.070317 4 C 0.006533 -0.024003 0.531552 4.923181 0.551267 -0.045237 5 C -0.000023 -0.022490 -0.033472 0.551267 4.860511 0.545862 6 C 0.007891 -0.042408 -0.070317 -0.045237 0.545862 4.924604 7 C -0.072080 0.537920 -0.043884 -0.070244 -0.060401 0.733245 8 H 0.000011 0.000287 0.003617 -0.050481 0.353086 -0.039960 9 H -0.000117 0.003463 -0.034494 0.345181 -0.043142 0.006103 10 H -0.007353 -0.043176 0.344382 -0.041302 0.004301 0.002196 11 H 0.364957 -0.026046 0.000708 -0.000154 0.000017 -0.000090 12 H 0.358234 -0.026868 -0.000323 0.000104 0.000021 -0.000246 13 H 0.364957 -0.026046 0.000708 -0.000154 0.000017 -0.000090 7 8 9 10 11 12 1 C -0.072080 0.000011 -0.000117 -0.007353 0.364957 0.358234 2 C 0.537920 0.000287 0.003463 -0.043176 -0.026046 -0.026868 3 C -0.043884 0.003617 -0.034494 0.344382 0.000708 -0.000323 4 C -0.070244 -0.050481 0.345181 -0.041302 -0.000154 0.000104 5 C -0.060401 0.353086 -0.043142 0.004301 0.000017 0.000021 6 C 0.733245 -0.039960 0.006103 0.002196 -0.000090 -0.000246 7 C 5.009962 0.006194 0.002612 0.007815 -0.001439 0.003688 8 H 0.006194 0.587146 -0.002637 -0.000098 -0.000000 -0.000000 9 H 0.002612 -0.002637 0.587039 -0.002137 0.000001 -0.000014 10 H 0.007815 -0.000098 -0.002137 0.597156 0.000064 0.005366 11 H -0.001439 -0.000000 0.000001 0.000064 0.548154 -0.026712 12 H 0.003688 -0.000000 -0.000014 0.005366 -0.026712 0.555921 13 H -0.001439 -0.000000 0.000001 0.000064 -0.031153 -0.026712 13 1 C 0.364957 2 C -0.026046 3 C 0.000708 4 C -0.000154 5 C 0.000017 6 C -0.000090 7 C -0.001439 8 H -0.000000 9 H 0.000001 10 H 0.000064 11 H -0.031153 12 H -0.026712 13 H 0.548154 Mulliken charges: 1 1 C -0.521736 2 C 0.140107 3 C -0.177693 4 C -0.126243 5 C -0.155552 6 C -0.021554 7 C -0.051949 8 H 0.142834 9 H 0.138139 10 H 0.132723 11 H 0.171692 12 H 0.157541 13 H 0.171692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020811 2 C 0.140107 3 C -0.044971 4 C 0.011896 5 C -0.012718 6 C -0.021554 7 C -0.051949 APT charges: 1 1 C 0.062988 2 C 0.326658 3 C -0.113891 4 C -0.024263 5 C 0.163265 6 C -0.218498 7 C -0.242973 8 H 0.025651 9 H 0.034959 10 H 0.036124 11 H -0.019619 12 H -0.010783 13 H -0.019619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012967 2 C 0.326658 3 C -0.077767 4 C 0.010697 5 C 0.188916 6 C -0.218498 7 C -0.242973 Electronic spatial extent (au): = 671.2371 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3956 Y= -0.4165 Z= 0.0000 Tot= 1.4564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3775 YY= -34.7940 ZZ= -42.8835 XY= -0.5026 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0259 YY= 4.5577 ZZ= -3.5318 XY= -0.5026 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9683 YYY= 3.9699 ZZZ= 0.0000 XYY= -1.5643 XXY= -0.6100 XXZ= 0.0000 XZZ= 0.0907 YZZ= -3.5196 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.9775 YYYY= -583.8918 ZZZZ= -50.7965 XXXY= -17.4991 XXXZ= 0.0000 YYYX= -16.3478 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -140.9099 XXZZ= -53.8484 YYZZ= -114.6864 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -6.4291 N-N= 2.500025078573D+02 E-N=-1.125190999084D+03 KE= 2.675576025864D+02 Symmetry A' KE= 2.590769474114D+02 Symmetry A" KE= 8.480655175038D+00 Exact polarizability: 68.192 1.633 95.627 -0.000 0.000 29.923 Approx polarizability: 124.727 4.969 178.712 -0.000 -0.000 43.457 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0002 0.0006 2.4768 4.2768 4.5395 Low frequencies --- 99.1493 198.4926 330.0171 Diagonal vibrational polarizability: 1.3548658 21.3532268 4.9698983 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 -- 99.1413 198.4926 330.0171 Red. masses -- 1.0591 2.9965 2.9379 Frc consts -- 0.0061 0.0696 0.1885 IR Inten -- 0.4098 2.4260 7.9088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.00 0.21 0.23 -0.05 -0.00 2 6 0.00 0.00 0.02 -0.00 -0.00 -0.16 -0.18 -0.01 0.00 3 6 -0.00 -0.00 -0.01 -0.00 0.00 -0.19 -0.13 0.08 0.00 4 6 0.00 -0.00 -0.03 0.00 0.00 0.00 0.03 0.08 -0.00 5 6 -0.00 0.00 -0.01 0.00 -0.00 0.21 0.09 -0.03 -0.00 6 6 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.07 -0.06 0.00 7 6 0.00 -0.00 0.04 -0.00 0.00 -0.19 -0.20 -0.02 0.00 8 1 0.00 -0.00 -0.02 0.00 -0.00 0.51 0.15 -0.03 -0.00 9 1 0.00 -0.00 -0.06 0.00 0.00 0.10 0.09 0.17 0.00 10 1 -0.00 0.00 -0.02 -0.00 0.00 -0.21 -0.18 0.18 0.00 11 1 0.49 -0.07 -0.32 0.14 0.25 0.26 0.41 0.14 -0.00 12 1 0.00 0.00 0.54 0.00 -0.00 0.46 0.34 -0.46 -0.00 13 1 -0.49 0.07 -0.32 -0.14 -0.25 0.26 0.41 0.14 0.00 4 5 6 A' A" A" Frequencies -- 412.6154 435.4855 506.1560 Red. masses -- 7.7396 9.7677 3.5348 Frc consts -- 0.7764 1.0914 0.5336 IR Inten -- 113.7890 0.0009 0.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 2 6 0.02 -0.11 -0.00 0.00 0.00 0.09 -0.00 -0.00 0.33 3 6 0.01 -0.12 0.00 0.00 -0.00 0.25 0.00 0.00 -0.02 4 6 0.05 -0.13 -0.00 -0.00 0.00 -0.22 0.00 0.00 -0.18 5 6 0.01 -0.07 0.00 -0.00 0.00 -0.14 0.00 0.00 0.21 6 6 0.46 0.26 0.00 -0.00 -0.00 0.59 -0.00 -0.00 -0.18 7 6 -0.36 0.35 -0.00 0.00 -0.00 -0.56 0.00 -0.00 -0.11 8 1 -0.23 -0.03 -0.00 0.00 0.00 -0.09 0.00 0.00 0.52 9 1 0.03 -0.17 0.00 -0.00 -0.00 -0.29 -0.00 0.00 -0.31 10 1 0.02 -0.14 0.00 0.00 0.00 0.31 0.00 0.00 -0.10 11 1 -0.25 -0.23 0.01 -0.03 -0.08 -0.02 -0.07 -0.37 -0.17 12 1 -0.19 0.13 -0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.24 13 1 -0.25 -0.23 -0.01 0.03 0.08 -0.02 0.07 0.37 -0.17 7 8 9 A' A" A" Frequencies -- 536.3011 595.0898 781.3603 Red. masses -- 5.5981 3.0003 1.1793 Frc consts -- 0.9487 0.6260 0.4242 IR Inten -- 0.4212 0.0000 44.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.37 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 2 6 -0.02 0.21 0.00 0.00 -0.00 -0.21 -0.00 -0.00 -0.00 3 6 -0.17 -0.06 0.00 0.00 0.00 0.23 -0.00 -0.00 -0.04 4 6 -0.12 -0.14 -0.00 -0.00 0.00 -0.22 0.00 -0.00 -0.08 5 6 -0.03 -0.32 0.00 -0.00 0.00 0.16 0.00 0.00 -0.07 6 6 0.23 -0.07 -0.00 -0.00 -0.00 -0.07 -0.00 -0.00 0.02 7 6 0.10 -0.04 0.00 0.00 -0.00 0.09 -0.00 0.00 0.04 8 1 -0.12 -0.31 0.00 0.00 0.00 0.06 -0.00 0.00 0.56 9 1 0.01 0.03 0.00 -0.00 0.00 -0.57 0.00 -0.00 0.63 10 1 -0.09 -0.25 0.00 0.00 -0.00 0.65 -0.00 0.00 0.52 11 1 0.05 0.39 -0.00 0.02 0.17 0.06 -0.01 -0.05 -0.02 12 1 0.04 0.32 -0.00 0.00 -0.00 0.06 0.00 0.00 -0.05 13 1 0.05 0.39 0.00 -0.02 -0.17 0.06 0.01 0.05 -0.02 10 11 12 A' A" A' Frequencies -- 783.6783 885.2525 890.1627 Red. masses -- 5.9661 1.3313 5.3938 Frc consts -- 2.1588 0.6147 2.5181 IR Inten -- 4.5684 0.3925 26.5740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.27 -0.00 0.00 0.00 0.02 0.05 0.19 -0.00 2 6 -0.07 -0.01 0.00 0.00 -0.00 0.03 0.07 -0.11 -0.00 3 6 -0.01 -0.21 0.00 0.00 0.00 -0.14 0.40 0.11 0.00 4 6 0.35 -0.29 0.00 -0.00 0.00 0.02 -0.12 0.10 -0.00 5 6 0.11 0.19 0.00 -0.00 -0.00 0.09 -0.05 -0.14 -0.00 6 6 -0.21 -0.01 -0.00 -0.00 -0.00 0.02 -0.06 -0.12 -0.00 7 6 -0.18 0.01 -0.00 -0.00 -0.00 -0.03 -0.32 -0.04 0.00 8 1 -0.05 0.21 -0.00 0.00 -0.00 -0.65 0.21 -0.17 0.00 9 1 0.25 -0.43 -0.00 -0.00 -0.00 0.03 -0.32 -0.20 0.00 10 1 -0.09 0.00 -0.00 0.00 -0.00 0.73 0.47 -0.04 -0.00 11 1 0.05 0.32 -0.01 -0.00 -0.10 -0.03 0.02 0.18 0.01 12 1 0.02 0.21 0.00 0.00 0.00 -0.06 0.02 0.32 0.00 13 1 0.05 0.32 0.01 0.00 0.10 -0.03 0.02 0.18 -0.01 13 14 15 A" A' A" Frequencies -- 941.0212 983.1429 1068.0929 Red. masses -- 1.3226 1.7047 1.4688 Frc consts -- 0.6900 0.9708 0.9872 IR Inten -- 0.0388 5.5523 3.9428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.13 0.01 -0.00 0.00 -0.00 -0.15 2 6 -0.00 -0.00 0.00 0.10 -0.02 -0.00 -0.00 0.00 0.13 3 6 0.00 -0.00 0.06 -0.13 -0.03 0.00 0.00 0.00 -0.03 4 6 -0.00 -0.00 -0.13 -0.05 0.03 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.09 0.09 0.01 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.01 -0.06 -0.02 -0.00 -0.00 0.00 -0.01 7 6 0.00 -0.00 0.00 -0.07 0.01 -0.00 -0.00 0.00 -0.01 8 1 0.00 0.00 -0.50 0.31 -0.02 -0.00 -0.00 -0.00 0.03 9 1 -0.00 -0.00 0.75 0.04 0.16 0.00 0.00 0.00 -0.02 10 1 0.00 -0.00 -0.39 -0.11 -0.08 -0.00 -0.00 0.00 0.16 11 1 -0.00 0.06 0.02 -0.26 -0.30 0.05 -0.02 0.62 0.18 12 1 0.00 -0.00 0.04 -0.06 0.69 0.00 -0.00 0.00 0.31 13 1 0.00 -0.06 0.02 -0.26 -0.30 -0.05 0.02 -0.62 0.18 16 17 18 A' A' A' Frequencies -- 1072.1829 1162.3084 1180.2230 Red. masses -- 1.9292 1.5059 2.0647 Frc consts -- 1.3066 1.1986 1.6945 IR Inten -- 4.5040 7.0313 6.8517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.00 -0.06 -0.01 0.00 -0.05 -0.06 0.00 2 6 0.01 -0.03 0.00 0.07 0.03 -0.00 0.08 0.11 -0.00 3 6 -0.03 -0.14 -0.00 0.00 -0.04 -0.00 -0.02 0.10 0.00 4 6 -0.14 0.06 0.00 0.04 0.03 -0.00 -0.03 -0.13 -0.00 5 6 0.10 0.14 -0.00 0.02 -0.11 -0.00 0.10 -0.11 0.00 6 6 0.06 -0.01 -0.00 -0.11 0.03 0.00 -0.10 0.06 0.00 7 6 0.01 -0.01 -0.00 -0.04 0.07 0.00 -0.02 0.08 -0.00 8 1 0.57 0.10 0.00 0.04 -0.12 0.00 0.64 -0.18 0.00 9 1 -0.28 -0.11 -0.00 0.47 0.64 0.00 -0.25 -0.46 0.00 10 1 0.14 -0.56 0.00 0.17 -0.44 0.00 -0.10 0.30 -0.00 11 1 0.12 0.17 -0.03 0.09 0.07 -0.03 0.07 -0.01 -0.03 12 1 0.02 -0.26 0.00 0.01 -0.24 -0.00 0.01 -0.28 -0.00 13 1 0.12 0.17 0.03 0.09 0.07 0.03 0.07 -0.01 0.03 19 20 21 A' A' A' Frequencies -- 1276.9224 1314.9919 1438.1360 Red. masses -- 1.8064 2.2720 1.3314 Frc consts -- 1.7354 2.3148 1.6224 IR Inten -- 8.5006 0.9923 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.00 0.05 -0.01 -0.00 0.01 -0.12 0.00 2 6 0.11 -0.20 0.00 -0.19 0.02 -0.00 -0.05 -0.03 -0.00 3 6 -0.05 -0.05 -0.00 0.08 -0.13 0.00 0.00 0.01 -0.00 4 6 -0.04 0.03 0.00 0.09 0.07 0.00 -0.02 -0.00 -0.00 5 6 -0.03 -0.01 -0.00 -0.16 -0.06 0.00 0.07 -0.03 -0.00 6 6 0.01 0.04 -0.00 -0.00 0.03 -0.00 -0.03 0.04 0.00 7 6 0.03 0.01 0.00 0.08 0.07 0.00 0.03 0.02 -0.00 8 1 0.19 -0.03 -0.00 0.87 -0.18 -0.00 -0.11 -0.02 0.00 9 1 0.12 0.26 -0.00 0.08 0.04 -0.00 -0.05 -0.04 0.00 10 1 -0.37 0.72 -0.00 -0.03 0.12 -0.00 0.04 -0.08 0.00 11 1 0.17 0.22 -0.04 -0.12 -0.05 0.07 0.07 0.51 0.26 12 1 -0.01 -0.02 0.00 -0.01 0.17 0.00 -0.16 0.51 -0.00 13 1 0.17 0.22 0.04 -0.12 -0.05 -0.07 0.07 0.51 -0.26 22 23 24 A' A' A" Frequencies -- 1463.9530 1476.0383 1510.0876 Red. masses -- 3.5776 2.6330 1.0440 Frc consts -- 4.5175 3.3798 1.4027 IR Inten -- 4.3694 16.8077 5.5460 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.13 -0.00 -0.05 -0.01 -0.00 -0.00 -0.00 -0.05 2 6 -0.17 -0.17 0.00 0.13 -0.03 -0.00 0.00 0.00 -0.02 3 6 0.01 -0.06 -0.00 -0.14 0.00 0.00 0.00 -0.00 0.00 4 6 -0.02 0.13 0.00 0.21 0.21 -0.00 -0.00 0.00 -0.00 5 6 0.23 -0.16 -0.00 -0.11 -0.08 0.00 0.00 -0.00 -0.00 6 6 -0.12 0.12 0.00 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 7 6 0.12 0.11 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 8 1 -0.52 -0.09 0.00 -0.04 -0.10 -0.00 -0.00 0.00 0.00 9 1 -0.33 -0.29 -0.00 -0.38 -0.63 0.00 -0.00 0.00 -0.00 10 1 -0.01 -0.04 -0.00 -0.02 -0.34 -0.00 -0.00 0.00 0.01 11 1 -0.17 -0.26 -0.08 0.25 0.05 -0.12 -0.41 -0.27 0.05 12 1 0.13 -0.26 0.00 -0.08 0.15 0.00 -0.00 0.00 0.72 13 1 -0.17 -0.26 0.08 0.25 0.05 0.12 0.41 0.27 0.05 25 26 27 A' A' A' Frequencies -- 1512.0438 1526.8807 2031.6136 Red. masses -- 3.5324 1.1137 11.5427 Frc consts -- 4.7583 1.5298 28.0698 IR Inten -- 30.9250 5.9685 2.3688 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.00 -0.04 -0.01 0.00 0.01 -0.01 0.00 2 6 -0.05 -0.26 -0.00 -0.06 0.00 0.00 0.04 0.12 -0.00 3 6 -0.09 0.30 -0.00 0.03 0.01 0.00 0.03 -0.12 -0.00 4 6 0.05 -0.15 0.00 -0.03 -0.03 -0.00 0.06 0.11 -0.00 5 6 -0.09 0.02 -0.00 0.02 0.00 0.00 0.01 -0.10 0.00 6 6 0.02 0.11 0.00 -0.00 0.01 -0.00 0.00 0.67 0.00 7 6 0.07 -0.04 0.00 0.02 0.00 -0.00 -0.15 -0.66 -0.00 8 1 0.42 -0.04 0.00 0.01 0.01 -0.00 0.11 -0.14 -0.00 9 1 0.18 -0.00 0.00 0.04 0.07 -0.00 -0.05 -0.05 0.00 10 1 0.31 -0.67 0.00 0.03 -0.01 -0.00 -0.04 0.05 0.00 11 1 -0.06 -0.02 -0.00 0.46 -0.21 -0.36 0.01 -0.02 -0.02 12 1 0.05 -0.02 0.00 -0.15 0.44 -0.00 0.00 0.02 -0.00 13 1 -0.06 -0.02 0.00 0.46 -0.21 0.36 0.01 -0.02 0.02 28 29 30 A' A" A' Frequencies -- 3048.9015 3102.7791 3131.4753 Red. masses -- 1.0368 1.1011 1.1017 Frc consts -- 5.6784 6.2456 6.3650 IR Inten -- 23.4931 15.1666 15.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 0.00 -0.09 -0.09 0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 10 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.00 11 1 0.27 -0.24 0.51 0.32 -0.29 0.56 0.12 -0.13 0.27 12 1 -0.45 -0.11 0.00 -0.00 -0.00 -0.02 0.86 0.23 -0.00 13 1 0.27 -0.24 -0.51 -0.32 0.29 0.56 0.12 -0.13 -0.27 31 32 33 A' A' A' Frequencies -- 3168.5295 3186.7250 3218.1015 Red. masses -- 1.0858 1.0915 1.0937 Frc consts -- 6.4228 6.5305 6.6737 IR Inten -- 7.8265 11.3541 24.4482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.07 -0.03 -0.00 -0.04 -0.02 0.00 0.00 0.00 -0.00 4 6 0.04 -0.02 0.00 -0.06 0.04 0.00 0.02 -0.01 0.00 5 6 0.00 0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.08 -0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -0.01 -0.08 -0.00 0.02 0.22 -0.00 0.11 0.96 0.00 9 1 -0.44 0.31 -0.00 0.66 -0.47 -0.00 -0.19 0.13 0.00 10 1 0.77 0.31 0.00 0.50 0.21 -0.00 -0.04 -0.02 -0.00 11 1 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.05 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 90.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 266.667237 731.527919 986.996171 X 0.084722 0.996405 0.000000 Y 0.996405 -0.084722 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32480 0.11840 0.08776 Rotational constants (GHZ): 6.76777 2.46708 1.82852 Zero-point vibrational energy 270762.2 (Joules/Mol) 64.71372 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.64 285.59 474.82 593.66 626.57 (Kelvin) 728.25 771.62 856.20 1124.20 1127.54 1273.68 1280.75 1353.92 1414.52 1536.75 1542.63 1672.30 1698.08 1837.21 1891.98 2069.16 2106.30 2123.69 2172.68 2175.49 2196.84 2923.04 4386.69 4464.21 4505.49 4558.81 4584.99 4630.13 Zero-point correction= 0.103128 (Hartree/Particle) Thermal correction to Energy= 0.109312 Thermal correction to Enthalpy= 0.110257 Thermal correction to Gibbs Free Energy= 0.073294 Sum of electronic and zero-point Energies= -270.127063 Sum of electronic and thermal Energies= -270.120879 Sum of electronic and thermal Enthalpies= -270.119935 Sum of electronic and thermal Free Energies= -270.156898 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.595 22.735 77.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.405 Rotational 0.889 2.981 26.757 Vibrational 66.817 16.773 11.633 Vibration 1 0.604 1.950 3.471 Vibration 2 0.637 1.842 2.147 Vibration 3 0.713 1.616 1.260 Vibration 4 0.776 1.443 0.917 Vibration 5 0.796 1.393 0.841 Vibration 6 0.861 1.236 0.643 Vibration 7 0.891 1.170 0.573 Vibration 8 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.193744D-33 -33.712771 -77.626525 Total V=0 0.528098D+14 13.722714 31.597718 Vib (Bot) 0.367255D-46 -46.435032 -106.920614 Vib (Bot) 1 0.207039D+01 0.316053 0.727739 Vib (Bot) 2 0.100512D+01 0.002220 0.005111 Vib (Bot) 3 0.566165D+00 -0.247057 -0.568870 Vib (Bot) 4 0.427941D+00 -0.368616 -0.848769 Vib (Bot) 5 0.398384D+00 -0.399698 -0.920340 Vib (Bot) 6 0.322930D+00 -0.490892 -1.130321 Vib (Bot) 7 0.296453D+00 -0.528044 -1.215865 Vib (Bot) 8 0.252186D+00 -0.598280 -1.377590 Vib (V=0) 0.100104D+02 1.000453 2.303629 Vib (V=0) 1 0.262991D+01 0.419941 0.966951 Vib (V=0) 2 0.162262D+01 0.210217 0.484042 Vib (V=0) 3 0.125534D+01 0.098762 0.227409 Vib (V=0) 4 0.115813D+01 0.063757 0.146806 Vib (V=0) 5 0.113930D+01 0.056640 0.130418 Vib (V=0) 6 0.109522D+01 0.039500 0.090953 Vib (V=0) 7 0.108128D+01 0.033938 0.078144 Vib (V=0) 8 0.106000D+01 0.025305 0.058267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335859D+08 7.526157 17.329618 Rotational 0.157074D+06 5.196104 11.964471 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046303 0.000000000 0.000019815 2 6 0.000028202 -0.000000000 -0.000016868 3 6 0.000000285 0.000000000 0.000020532 4 6 -0.000001120 -0.000000000 -0.000008618 5 6 -0.000014644 0.000000000 -0.000009423 6 6 0.000009276 -0.000000000 0.000004220 7 6 -0.000011859 0.000000000 0.000007270 8 1 0.000002652 -0.000000000 0.000000300 9 1 0.000000591 -0.000000000 0.000001007 10 1 0.000001743 -0.000000000 -0.000007148 11 1 0.000018581 -0.000031321 -0.000001425 12 1 -0.000005985 0.000000000 -0.000008238 13 1 0.000018581 0.000031321 -0.000001425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046303 RMS 0.000013902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033539 RMS 0.000008817 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 --- 0.00065 0.01184 0.01467 0.01760 0.02183 Eigenvalues --- 0.02369 0.03140 0.03854 0.05073 0.05926 Eigenvalues --- 0.06069 0.10919 0.11789 0.12138 0.12628 Eigenvalues --- 0.13581 0.14873 0.17693 0.19541 0.20522 Eigenvalues --- 0.28351 0.31692 0.33480 0.34058 0.34824 Eigenvalues --- 0.35689 0.35836 0.36414 0.40100 0.40275 Eigenvalues --- 0.49257 0.49673 0.82803 Angle between quadratic step and forces= 27.93 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.00D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84083 -0.00001 0.00000 -0.00006 -0.00006 2.84078 R2 2.07231 -0.00003 0.00000 -0.00009 -0.00009 2.07222 R3 2.06774 -0.00000 0.00000 0.00001 0.00001 2.06774 R4 2.07231 -0.00003 0.00000 -0.00009 -0.00009 2.07222 R5 2.67834 0.00000 0.00000 0.00000 0.00000 2.67834 R6 2.62761 0.00001 0.00000 0.00004 0.00004 2.62765 R7 2.65935 -0.00001 0.00000 -0.00002 -0.00002 2.65933 R8 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 R9 2.66683 0.00000 0.00000 0.00001 0.00001 2.66684 R10 2.05643 0.00000 0.00000 0.00000 0.00000 2.05643 R11 2.61962 -0.00001 0.00000 -0.00004 -0.00004 2.61959 R12 2.05044 0.00000 0.00000 0.00000 0.00000 2.05044 R13 2.36214 -0.00000 0.00000 -0.00000 -0.00000 2.36214 A1 1.93938 0.00002 0.00000 0.00011 0.00011 1.93949 A2 1.93990 0.00001 0.00000 0.00006 0.00006 1.93996 A3 1.93938 0.00002 0.00000 0.00011 0.00011 1.93949 A4 1.88677 -0.00001 0.00000 -0.00011 -0.00011 1.88666 A5 1.86895 -0.00001 0.00000 -0.00008 -0.00008 1.86887 A6 1.88677 -0.00001 0.00000 -0.00011 -0.00011 1.88666 A7 2.16130 0.00002 0.00000 0.00008 0.00008 2.16138 A8 2.22501 -0.00001 0.00000 -0.00010 -0.00010 2.22492 A9 1.89688 -0.00000 0.00000 0.00001 0.00001 1.89689 A10 2.15392 -0.00000 0.00000 -0.00001 -0.00001 2.15392 A11 2.05984 -0.00000 0.00000 -0.00005 -0.00005 2.05979 A12 2.06942 0.00001 0.00000 0.00005 0.00005 2.06948 A13 2.13821 0.00000 0.00000 0.00000 0.00000 2.13821 A14 2.07138 0.00000 0.00000 0.00001 0.00001 2.07139 A15 2.07359 -0.00000 0.00000 -0.00001 -0.00001 2.07358 A16 1.92145 0.00000 0.00000 0.00001 0.00001 1.92146 A17 2.14158 -0.00000 0.00000 -0.00003 -0.00003 2.14155 A18 2.22015 0.00000 0.00000 0.00003 0.00003 2.22018 A19 2.21461 -0.00000 0.00000 0.00002 0.00002 2.21463 A20 2.24130 -0.00000 0.00000 -0.00003 -0.00003 2.24127 D1 -2.10200 0.00000 0.00000 0.00002 0.00002 -2.10198 D2 1.03959 0.00000 0.00000 0.00002 0.00002 1.03961 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10200 -0.00000 0.00000 -0.00002 -0.00002 2.10198 D6 -1.03959 -0.00000 0.00000 -0.00002 -0.00002 -1.03961 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-9.649280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5033 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0966 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4173 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4073 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4112 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0882 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,8) 1.085 -DE/DX = 0.0 ! ! R13 R(6,7) 1.25 -DE/DX = 0.0 ! ! A1 A(2,1,11) 111.1185 -DE/DX = 0.0 ! ! A2 A(2,1,12) 111.1482 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.1185 -DE/DX = 0.0 ! ! A4 A(11,1,12) 108.1037 -DE/DX = 0.0 ! ! A5 A(11,1,13) 107.0832 -DE/DX = 0.0 ! ! A6 A(12,1,13) 108.1037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.8333 -DE/DX = 0.0 ! ! A8 A(1,2,7) 127.4837 -DE/DX = 0.0 ! ! A9 A(3,2,7) 108.683 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.4107 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.0201 -DE/DX = 0.0 ! ! A12 A(4,3,10) 118.5692 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.5102 -DE/DX = 0.0 ! ! A14 A(3,4,9) 118.6815 -DE/DX = 0.0 ! ! A15 A(5,4,9) 118.8082 -DE/DX = 0.0 ! ! A16 A(4,5,6) 110.091 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.7037 -DE/DX = 0.0 ! ! A18 A(6,5,8) 127.2054 -DE/DX = 0.0 ! ! A19 A(5,6,7) 126.8879 -DE/DX = 0.0 ! ! A20 A(2,7,6) 128.4172 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -120.436 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 59.564 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 120.436 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -59.564 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(7,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D22 D(8,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.573003D+00 0.145643D+01 0.485812D+01 x 0.529215D+00 0.134513D+01 0.448687D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.219691D+00 -0.558398D+00 -0.186262D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645808D+02 0.956988D+01 0.106479D+02 aniso 0.572286D+02 0.848041D+01 0.943573D+01 xx 0.681495D+02 0.100987D+02 0.112363D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.299229D+02 0.443412D+01 0.493362D+01 zx 0.121968D+01 0.180738D+00 0.201099D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.956699D+02 0.141768D+02 0.157738D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 6 2.62374167 0.00000001 -1.08918380 6 4.85401169 0.00000001 0.39384569 6 7.30255398 0.00000002 -0.64384546 6 7.74468271 0.00000002 -3.27376655 6 5.46770370 0.00000001 -4.56905862 6 3.30112033 0.00000001 -3.62798560 1 9.62986924 0.00000002 -4.08022569 1 8.91524929 0.00000002 0.63212901 1 4.65315662 0.00000001 2.44157859 1 -1.06504770 -1.66673583 -0.61817477 1 0.05038827 -0.00000000 2.06712436 1 -1.06504771 1.66673582 -0.61817477 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.573003D+00 0.145643D+01 0.485812D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.573003D+00 0.145643D+01 0.485812D+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 0.645808D+02 0.956988D+01 0.106479D+02 aniso 0.572286D+02 0.848041D+01 0.943573D+01 xx 0.924882D+02 0.137053D+02 0.152493D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.299229D+02 0.443412D+01 0.493362D+01 zx -0.888396D+01 -0.131647D+01 -0.146477D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.713311D+02 0.105702D+02 0.117609D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H6\BESSELMAN\16-Feb-2021\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\C7H6 2-methylbenzene Cs\\0,1\C,0.,0.0000000003,0.\C,0.,0.0000000022, 1.503304975\C,1.177308103,-0.0000000007,2.2924341534\C,1.1669286711,0. 0000000011,3.6996652657\C,-0.0287114997,0.000000006,4.4493298543\C,-1. 1237418501,0.0000000086,3.5992825406\C,-1.1033773089,0.000000007,2.349 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job was punched. ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 6 minutes 17.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 31.9 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:18:56 2021.