Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126961/Gau-73223.inp" -scrdir="/scratch/webmo-1704971/126961/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 73224. 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). 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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 3-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------- C4H4S thiophene C2v ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 S 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 3 B6 2 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.3639 B2 1.42423 B3 1.3639 B4 1.72747 B5 1.07832 B6 1.08161 B7 1.08161 B8 1.07832 A1 112.7149 A2 112.7149 A3 111.46884 A4 128.39406 A5 123.96442 A6 123.32068 A7 128.39406 D1 0. D2 0. D3 180. D4 180. D5 180. D6 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3639 estimate D2E/DX2 ! ! R2 R(1,5) 1.7275 estimate D2E/DX2 ! ! R3 R(1,9) 1.0783 estimate D2E/DX2 ! ! R4 R(2,3) 1.4242 estimate D2E/DX2 ! ! R5 R(2,8) 1.0816 estimate D2E/DX2 ! ! R6 R(3,4) 1.3639 estimate D2E/DX2 ! ! R7 R(3,7) 1.0816 estimate D2E/DX2 ! ! R8 R(4,5) 1.7275 estimate D2E/DX2 ! ! R9 R(4,6) 1.0783 estimate D2E/DX2 ! ! A1 A(2,1,5) 111.4688 estimate D2E/DX2 ! ! A2 A(2,1,9) 128.3941 estimate D2E/DX2 ! ! A3 A(5,1,9) 120.1371 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.7149 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.3207 estimate D2E/DX2 ! ! A6 A(3,2,8) 123.9644 estimate D2E/DX2 ! ! A7 A(2,3,4) 112.7149 estimate D2E/DX2 ! ! A8 A(2,3,7) 123.9644 estimate D2E/DX2 ! ! A9 A(4,3,7) 123.3207 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.4688 estimate D2E/DX2 ! ! A11 A(3,4,6) 128.3941 estimate D2E/DX2 ! ! A12 A(5,4,6) 120.1371 estimate D2E/DX2 ! ! A13 A(1,5,4) 91.6325 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,5,4) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(8,2,3,7) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D13 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(7,3,4,6) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(6,4,5,1) 180.0 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= 48 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 1.363902 3 6 0 1.313765 0.000000 1.913863 4 6 0 2.285397 0.000000 0.956700 5 16 0 1.607610 0.000000 -0.632244 6 1 0 3.355593 0.000000 1.088782 7 1 0 1.524768 0.000000 2.974689 8 1 0 -0.903801 0.000000 1.958055 9 1 0 -0.845139 0.000000 -0.669706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321390 1.424232 0.000000 4 C 2.477562 2.321390 1.363902 0.000000 5 S 1.727467 2.563008 2.563008 1.727467 0.000000 6 H 3.527811 3.366853 2.202231 1.078316 2.453034 7 H 3.342707 2.218006 1.081607 2.156580 3.607885 8 H 2.156580 1.081607 2.218006 3.342707 3.607885 9 H 1.078316 2.202231 3.366853 3.527811 2.453034 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347192 2.632772 0.000000 9 H 4.553947 4.347192 2.628416 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.238781 -0.009971 2 6 0 -0.000000 -0.712116 -1.268086 3 6 0 0.000000 0.712116 -1.268086 4 6 0 0.000000 1.238781 -0.009971 5 16 0 0.000000 -0.000000 1.194007 6 1 0 0.000000 2.276973 0.281444 7 1 0 -0.000000 1.316386 -2.165154 8 1 0 -0.000000 -1.316386 -2.165154 9 1 0 -0.000000 -2.276973 0.281444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0290603 5.3980866 3.2279056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 60 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 56 symmetry adapted basis functions of B2 symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4671369359 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 167 RedAO= T EigKep= 2.00D-05 NBF= 65 20 26 56 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 26 56 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 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 (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -553.081017497 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.87937 -10.19993 -10.19992 -10.17904 -10.17859 Alpha occ. eigenvalues -- -7.96474 -5.92760 -5.92397 -5.92108 -0.88510 Alpha occ. eigenvalues -- -0.73918 -0.73019 -0.57057 -0.55798 -0.52159 Alpha occ. eigenvalues -- -0.42055 -0.40114 -0.39295 -0.38497 -0.34947 Alpha occ. eigenvalues -- -0.25773 -0.24519 Alpha virt. eigenvalues -- -0.02478 0.00537 0.00625 0.02750 0.03125 Alpha virt. eigenvalues -- 0.03803 0.03967 0.05172 0.06165 0.06394 Alpha virt. eigenvalues -- 0.08537 0.08933 0.09876 0.10116 0.11880 Alpha virt. eigenvalues -- 0.13876 0.13995 0.14046 0.15297 0.15998 Alpha virt. eigenvalues -- 0.16590 0.16961 0.19893 0.20076 0.20782 Alpha virt. eigenvalues -- 0.22016 0.22155 0.23378 0.26424 0.30837 Alpha virt. eigenvalues -- 0.31355 0.36036 0.36995 0.39081 0.39145 Alpha virt. eigenvalues -- 0.41987 0.42996 0.44163 0.49897 0.50277 Alpha virt. eigenvalues -- 0.51685 0.51788 0.54047 0.57151 0.60646 Alpha virt. eigenvalues -- 0.61655 0.62388 0.63789 0.64648 0.64733 Alpha virt. eigenvalues -- 0.70179 0.71465 0.71682 0.73635 0.75136 Alpha virt. eigenvalues -- 0.77958 0.80000 0.80320 0.82058 0.83683 Alpha virt. eigenvalues -- 0.86607 0.91887 0.91966 0.99065 1.00258 Alpha virt. eigenvalues -- 1.02454 1.09994 1.14163 1.18785 1.20513 Alpha virt. eigenvalues -- 1.25170 1.28450 1.34191 1.36873 1.41711 Alpha virt. eigenvalues -- 1.42689 1.43276 1.44584 1.45348 1.52144 Alpha virt. eigenvalues -- 1.64458 1.68599 1.79922 1.93535 1.95834 Alpha virt. eigenvalues -- 1.97811 1.98092 2.10686 2.14510 2.18179 Alpha virt. eigenvalues -- 2.23382 2.23623 2.28272 2.38358 2.42902 Alpha virt. eigenvalues -- 2.50986 2.56266 2.60226 2.68238 2.69154 Alpha virt. eigenvalues -- 2.71989 2.72896 2.77786 2.81028 2.82854 Alpha virt. eigenvalues -- 2.83295 2.93656 3.04342 3.08025 3.08574 Alpha virt. eigenvalues -- 3.11589 3.18404 3.19023 3.21706 3.23791 Alpha virt. eigenvalues -- 3.34170 3.37696 3.38035 3.40592 3.51886 Alpha virt. eigenvalues -- 3.56521 3.56527 3.57404 3.59291 3.63095 Alpha virt. eigenvalues -- 3.64106 3.65454 3.70261 3.77408 3.84022 Alpha virt. eigenvalues -- 3.90579 4.01810 4.03722 4.48954 4.61634 Alpha virt. eigenvalues -- 4.96625 8.02837 17.29800 17.61208 17.69882 Alpha virt. eigenvalues -- 23.63294 23.85707 24.02272 24.06242 189.18523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924369 0.493544 0.021626 -0.135769 0.270568 0.005725 2 C 0.493544 5.140421 0.214895 0.021626 0.008491 0.033139 3 C 0.021626 0.214895 5.140421 0.493544 0.008491 -0.065421 4 C -0.135769 0.021626 0.493544 4.924369 0.270568 0.426245 5 S 0.270568 0.008491 0.008491 0.270568 15.617106 -0.073304 6 H 0.005725 0.033139 -0.065421 0.426245 -0.073304 0.569687 7 H 0.026801 -0.084769 0.440083 -0.058807 0.011007 -0.005521 8 H -0.058807 0.440083 -0.084769 0.026801 0.011007 -0.000057 9 H 0.426245 -0.065421 0.033139 0.005725 -0.073304 -0.000273 7 8 9 1 C 0.026801 -0.058807 0.426245 2 C -0.084769 0.440083 -0.065421 3 C 0.440083 -0.084769 0.033139 4 C -0.058807 0.026801 0.005725 5 S 0.011007 0.011007 -0.073304 6 H -0.005521 -0.000057 -0.000273 7 H 0.582406 -0.002990 -0.000057 8 H -0.002990 0.582406 -0.005521 9 H -0.000057 -0.005521 0.569687 Mulliken charges: 1 1 C 0.025697 2 C -0.202009 3 C -0.202009 4 C 0.025697 5 S -0.050630 6 H 0.109780 7 H 0.091847 8 H 0.091847 9 H 0.109780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135477 2 C -0.110162 3 C -0.110162 4 C 0.135477 5 S -0.050630 Electronic spatial extent (au): = 401.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.5044 Tot= 0.5044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7613 YY= -31.7526 ZZ= -34.9325 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9458 YY= 4.0629 ZZ= 0.8830 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -4.7733 XYY= -0.0000 XXY= -0.0000 XXZ= 2.1085 XZZ= -0.0000 YZZ= -0.0000 YYZ= 2.1034 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.5071 YYYY= -200.1822 ZZZZ= -281.4208 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.9135 XXZZ= -63.2017 YYZZ= -78.6796 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.024671369359D+02 E-N=-1.711023210256D+03 KE= 5.518265443190D+02 Symmetry A1 KE= 3.978156934663D+02 Symmetry A2 KE= 2.304441340323D+00 Symmetry B1 KE= 4.065964285918D+01 Symmetry B2 KE= 1.110467666532D+02 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 -0.000155867 -0.000000000 -0.000021514 2 6 0.000026276 -0.000000000 -0.000013518 3 6 -0.000008810 -0.000000000 -0.000028205 4 6 0.000124712 -0.000000000 0.000095940 5 16 0.000028036 -0.000000000 -0.000066974 6 1 -0.000082194 0.000000000 0.000001908 7 1 -0.000010926 0.000000000 -0.000020750 8 1 0.000022450 0.000000000 -0.000006779 9 1 0.000056323 0.000000000 0.000059893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155867 RMS 0.000051335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081341 RMS 0.000029270 Search for a local minimum. Step number 1 out of a maximum of 48 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 --- 0.01763 0.01956 0.02168 0.02201 0.02256 Eigenvalues --- 0.02342 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22645 0.31718 0.32027 0.35801 Eigenvalues --- 0.35801 0.36199 0.36199 0.40635 0.48239 Eigenvalues --- 0.51670 RFO step: Lambda=-1.02621568D-07 EMin= 1.76253561D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011136 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.56D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57740 -0.00003 0.00000 -0.00006 -0.00006 2.57734 R2 3.26444 0.00007 0.00000 0.00022 0.00022 3.26466 R3 2.03772 -0.00008 0.00000 -0.00022 -0.00022 2.03750 R4 2.69141 -0.00002 0.00000 -0.00006 -0.00006 2.69134 R5 2.04394 -0.00002 0.00000 -0.00006 -0.00006 2.04388 R6 2.57740 -0.00003 0.00000 -0.00006 -0.00006 2.57734 R7 2.04394 -0.00002 0.00000 -0.00006 -0.00006 2.04388 R8 3.26444 0.00007 0.00000 0.00022 0.00022 3.26466 R9 2.03772 -0.00008 0.00000 -0.00022 -0.00022 2.03750 A1 1.94550 -0.00003 0.00000 -0.00013 -0.00013 1.94537 A2 2.24090 0.00000 0.00000 -0.00001 -0.00001 2.24089 A3 2.09679 0.00003 0.00000 0.00014 0.00014 2.09693 A4 1.96725 0.00003 0.00000 0.00011 0.00011 1.96736 A5 2.15235 -0.00001 0.00000 -0.00001 -0.00001 2.15234 A6 2.16359 -0.00002 0.00000 -0.00010 -0.00010 2.16349 A7 1.96725 0.00003 0.00000 0.00011 0.00011 1.96736 A8 2.16359 -0.00002 0.00000 -0.00010 -0.00010 2.16349 A9 2.15235 -0.00001 0.00000 -0.00001 -0.00001 2.15234 A10 1.94550 -0.00003 0.00000 -0.00013 -0.00013 1.94537 A11 2.24090 0.00000 0.00000 -0.00001 -0.00001 2.24089 A12 2.09679 0.00003 0.00000 0.00014 0.00014 2.09693 A13 1.59929 -0.00000 0.00000 0.00004 0.00004 1.59933 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-5.131091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3639 -DE/DX = 0.0 ! ! R2 R(1,5) 1.7275 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0783 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0816 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3639 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,5) 1.7275 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.0783 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 111.4688 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.3941 -DE/DX = 0.0 ! ! A3 A(5,1,9) 120.1371 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7149 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3207 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.7149 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.9644 -DE/DX = 0.0 ! ! A9 A(4,3,7) 123.3207 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.4688 -DE/DX = 0.0 ! ! A11 A(3,4,6) 128.3941 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1371 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.6325 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -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 1.363902 3 6 0 1.313765 0.000000 1.913863 4 6 0 2.285397 0.000000 0.956701 5 16 0 1.607610 -0.000000 -0.632244 6 1 0 3.355593 -0.000000 1.088782 7 1 0 1.524768 0.000000 2.974689 8 1 0 -0.903801 0.000000 1.958055 9 1 0 -0.845139 -0.000000 -0.669706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321390 1.424232 0.000000 4 C 2.477562 2.321390 1.363902 0.000000 5 S 1.727467 2.563008 2.563008 1.727467 0.000000 6 H 3.527811 3.366853 2.202231 1.078316 2.453034 7 H 3.342707 2.218006 1.081607 2.156580 3.607885 8 H 2.156580 1.081607 2.218006 3.342707 3.607885 9 H 1.078316 2.202231 3.366853 3.527811 2.453034 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347192 2.632772 0.000000 9 H 4.553947 4.347192 2.628416 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.238781 -0.009971 2 6 0 -0.000000 -0.712116 -1.268086 3 6 0 0.000000 0.712116 -1.268086 4 6 0 0.000000 1.238781 -0.009971 5 16 0 0.000000 0.000000 1.194007 6 1 0 0.000000 2.276973 0.281444 7 1 0 -0.000000 1.316386 -2.165154 8 1 0 -0.000000 -1.316386 -2.165154 9 1 0 -0.000000 -2.276973 0.281444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0290603 5.3980866 3.2279056 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 S,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,3,B6,2,A5,1,D4,0 H,2,B7,1,A6,5,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.36390211 B2=1.42423201 B3=1.36390211 B4=1.72746681 B5=1.07831617 B6=1.08160702 B7=1.08160702 B8=1.07831617 A1=112.71489633 A2=112.71489633 A3=111.46883517 A4=128.39405644 A5=123.96442021 A6=123.32068346 A7=128.39405644 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C4H4S1\BESSELMAN\03-Apr -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4S thio phene C2v\\0,1\C,0.,0.,0.\C,0.,0.,1.363902112\C,1.3137653335,0.,1.9138 634332\C,2.2853969985,0.,0.956700501\S,1.607609599,0.,-0.6322443721\H, 3.3555933906,0.,1.0887817076\H,1.5247675804,0.,2.974689433\H,-0.903800 6839,0.,1.9580553529\H,-0.8451388037,0.,-0.6697060289\\Version=ES64L-G 16RevC.01\State=1-A1\HF=-553.0810175\RMSD=3.849e-09\RMSF=5.133e-05\Dip ole=-0.0766354,0.,0.183069\Quadrupole=2.6681255,-3.6771095,1.008984,0. ,0.8421108,0.\PG=C02V [C2(S1),SGV(C4H4)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:15:36 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/126961/Gau-73224.chk" ------------------- C4H4S thiophene C2v ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.363902112 C,0,1.3137653335,0.,1.9138634332 C,0,2.2853969985,0.,0.956700501 S,0,1.607609599,0.,-0.6322443721 H,0,3.3555933906,0.,1.0887817076 H,0,1.5247675804,0.,2.974689433 H,0,-0.9038006839,0.,1.9580553529 H,0,-0.8451388037,0.,-0.6697060289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3639 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7275 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0783 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4242 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0816 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3639 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0816 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.7275 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0783 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.4688 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 128.3941 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 120.1371 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.7149 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3207 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.9644 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.7149 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.9644 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 123.3207 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.4688 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 128.3941 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.1371 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 91.6325 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,1) 180.0 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 1.363902 3 6 0 1.313765 0.000000 1.913863 4 6 0 2.285397 0.000000 0.956701 5 16 0 1.607610 -0.000000 -0.632244 6 1 0 3.355593 0.000000 1.088782 7 1 0 1.524768 0.000000 2.974689 8 1 0 -0.903801 0.000000 1.958055 9 1 0 -0.845139 -0.000000 -0.669706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321390 1.424232 0.000000 4 C 2.477562 2.321390 1.363902 0.000000 5 S 1.727467 2.563008 2.563008 1.727467 0.000000 6 H 3.527811 3.366853 2.202231 1.078316 2.453034 7 H 3.342707 2.218006 1.081607 2.156580 3.607885 8 H 2.156580 1.081607 2.218006 3.342707 3.607885 9 H 1.078316 2.202231 3.366853 3.527811 2.453034 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347192 2.632772 0.000000 9 H 4.553947 4.347192 2.628416 0.000000 Stoichiometry C4H4S Framework group C2V[C2(S),SGV(C4H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.238781 -0.009971 2 6 0 -0.000000 -0.712116 -1.268086 3 6 0 0.000000 0.712116 -1.268086 4 6 0 0.000000 1.238781 -0.009971 5 16 0 0.000000 -0.000000 1.194007 6 1 0 0.000000 2.276973 0.281444 7 1 0 0.000000 1.316386 -2.165154 8 1 0 -0.000000 -1.316386 -2.165154 9 1 0 -0.000000 -2.276973 0.281444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0290603 5.3980866 3.2279056 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 71 symmetry adapted cartesian basis functions of A1 symmetry. There are 20 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 60 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 26 symmetry adapted basis functions of B1 symmetry. There are 56 symmetry adapted basis functions of B2 symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4671369359 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+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= 167 RedAO= T EigKep= 2.00D-05 NBF= 65 20 26 56 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 65 20 26 56 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126961/Gau-73224.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) 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) = -553.081017497 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0023 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 167 NBasis= 167 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 167 NOA= 22 NOB= 22 NVA= 145 NVB= 145 **** Warning!!: The largest alpha MO coefficient is 0.69939444D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.77D-14 5.56D-09 XBig12= 1.00D+02 6.99D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.77D-14 5.56D-09 XBig12= 3.61D+01 1.90D+00. 18 vectors produced by pass 2 Test12= 1.77D-14 5.56D-09 XBig12= 8.86D-01 1.84D-01. 18 vectors produced by pass 3 Test12= 1.77D-14 5.56D-09 XBig12= 1.36D-02 2.30D-02. 18 vectors produced by pass 4 Test12= 1.77D-14 5.56D-09 XBig12= 6.52D-05 1.67D-03. 18 vectors produced by pass 5 Test12= 1.77D-14 5.56D-09 XBig12= 1.87D-07 8.16D-05. 13 vectors produced by pass 6 Test12= 1.77D-14 5.56D-09 XBig12= 3.79D-10 4.80D-06. 3 vectors produced by pass 7 Test12= 1.77D-14 5.56D-09 XBig12= 5.97D-13 1.60D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 124 with 18 vectors. Isotropic polarizability for W= 0.000000 62.12 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 (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) Virtual (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.87937 -10.19993 -10.19992 -10.17904 -10.17859 Alpha occ. eigenvalues -- -7.96474 -5.92760 -5.92397 -5.92108 -0.88510 Alpha occ. eigenvalues -- -0.73918 -0.73019 -0.57057 -0.55798 -0.52159 Alpha occ. eigenvalues -- -0.42055 -0.40114 -0.39295 -0.38497 -0.34947 Alpha occ. eigenvalues -- -0.25773 -0.24519 Alpha virt. eigenvalues -- -0.02478 0.00537 0.00625 0.02750 0.03125 Alpha virt. eigenvalues -- 0.03803 0.03967 0.05172 0.06165 0.06394 Alpha virt. eigenvalues -- 0.08537 0.08933 0.09876 0.10116 0.11880 Alpha virt. eigenvalues -- 0.13876 0.13995 0.14046 0.15297 0.15998 Alpha virt. eigenvalues -- 0.16590 0.16961 0.19893 0.20076 0.20782 Alpha virt. eigenvalues -- 0.22016 0.22155 0.23378 0.26424 0.30837 Alpha virt. eigenvalues -- 0.31355 0.36036 0.36995 0.39081 0.39145 Alpha virt. eigenvalues -- 0.41987 0.42996 0.44163 0.49897 0.50277 Alpha virt. eigenvalues -- 0.51685 0.51788 0.54047 0.57151 0.60646 Alpha virt. eigenvalues -- 0.61655 0.62388 0.63789 0.64648 0.64733 Alpha virt. eigenvalues -- 0.70179 0.71465 0.71682 0.73635 0.75136 Alpha virt. eigenvalues -- 0.77958 0.80000 0.80320 0.82058 0.83683 Alpha virt. eigenvalues -- 0.86607 0.91887 0.91966 0.99065 1.00258 Alpha virt. eigenvalues -- 1.02454 1.09994 1.14163 1.18785 1.20513 Alpha virt. eigenvalues -- 1.25170 1.28450 1.34191 1.36873 1.41711 Alpha virt. eigenvalues -- 1.42689 1.43276 1.44584 1.45348 1.52144 Alpha virt. eigenvalues -- 1.64458 1.68599 1.79922 1.93535 1.95834 Alpha virt. eigenvalues -- 1.97811 1.98092 2.10686 2.14510 2.18179 Alpha virt. eigenvalues -- 2.23382 2.23623 2.28272 2.38358 2.42902 Alpha virt. eigenvalues -- 2.50986 2.56266 2.60226 2.68238 2.69154 Alpha virt. eigenvalues -- 2.71989 2.72896 2.77786 2.81028 2.82854 Alpha virt. eigenvalues -- 2.83295 2.93656 3.04342 3.08025 3.08574 Alpha virt. eigenvalues -- 3.11589 3.18404 3.19023 3.21706 3.23791 Alpha virt. eigenvalues -- 3.34170 3.37696 3.38035 3.40592 3.51886 Alpha virt. eigenvalues -- 3.56521 3.56527 3.57404 3.59291 3.63095 Alpha virt. eigenvalues -- 3.64106 3.65454 3.70261 3.77408 3.84022 Alpha virt. eigenvalues -- 3.90579 4.01810 4.03722 4.48954 4.61634 Alpha virt. eigenvalues -- 4.96625 8.02837 17.29800 17.61208 17.69882 Alpha virt. eigenvalues -- 23.63294 23.85707 24.02272 24.06242 189.18523 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924369 0.493544 0.021626 -0.135769 0.270568 0.005725 2 C 0.493544 5.140421 0.214895 0.021626 0.008491 0.033139 3 C 0.021626 0.214895 5.140421 0.493544 0.008491 -0.065421 4 C -0.135769 0.021626 0.493544 4.924369 0.270568 0.426245 5 S 0.270568 0.008491 0.008491 0.270568 15.617106 -0.073304 6 H 0.005725 0.033139 -0.065421 0.426245 -0.073304 0.569687 7 H 0.026801 -0.084769 0.440083 -0.058807 0.011007 -0.005521 8 H -0.058807 0.440083 -0.084769 0.026801 0.011007 -0.000057 9 H 0.426245 -0.065421 0.033139 0.005725 -0.073304 -0.000273 7 8 9 1 C 0.026801 -0.058807 0.426245 2 C -0.084769 0.440083 -0.065421 3 C 0.440083 -0.084769 0.033139 4 C -0.058807 0.026801 0.005725 5 S 0.011007 0.011007 -0.073304 6 H -0.005521 -0.000057 -0.000273 7 H 0.582406 -0.002990 -0.000057 8 H -0.002990 0.582406 -0.005521 9 H -0.000057 -0.005521 0.569687 Mulliken charges: 1 1 C 0.025697 2 C -0.202009 3 C -0.202009 4 C 0.025697 5 S -0.050630 6 H 0.109780 7 H 0.091847 8 H 0.091847 9 H 0.109780 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135477 2 C -0.110162 3 C -0.110162 4 C 0.135477 5 S -0.050630 APT charges: 1 1 C -0.023168 2 C -0.108093 3 C -0.108093 4 C -0.023168 5 S -0.015595 6 H 0.078021 7 H 0.061037 8 H 0.061037 9 H 0.078021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054853 2 C -0.047056 3 C -0.047056 4 C 0.054853 5 S -0.015595 Electronic spatial extent (au): = 401.1994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -0.5044 Tot= 0.5044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7613 YY= -31.7526 ZZ= -34.9325 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9458 YY= 4.0629 ZZ= 0.8830 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.7733 XYY= -0.0000 XXY= 0.0000 XXZ= 2.1085 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.1034 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.5071 YYYY= -200.1822 ZZZZ= -281.4208 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -52.9135 XXZZ= -63.2017 YYZZ= -78.6796 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.024671369359D+02 E-N=-1.711023210469D+03 KE= 5.518265443228D+02 Symmetry A1 KE= 3.978156934490D+02 Symmetry A2 KE= 2.304441361627D+00 Symmetry B1 KE= 4.065964284766D+01 Symmetry B2 KE= 1.110467666646D+02 Exact polarizability: 42.614 0.000 68.378 -0.000 0.000 75.383 Approx polarizability: 65.872 0.000 116.347 -0.000 0.000 132.960 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 --- -2.8644 -2.3983 -1.8034 -0.0028 -0.0015 0.0010 Low frequencies --- 460.3787 578.4973 613.6790 Diagonal vibrational polarizability: 7.0128368 0.3456057 1.2124915 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 B1 A2 A1 Frequencies -- 460.3787 578.4973 613.6790 Red. masses -- 4.7411 2.9973 9.7884 Frc consts -- 0.5921 0.5910 2.1719 IR Inten -- 0.7216 0.0000 0.2068 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.00 -0.00 -0.19 0.00 0.00 -0.00 0.18 -0.21 2 6 -0.15 -0.00 -0.00 0.24 0.00 0.00 -0.00 0.00 -0.29 3 6 -0.15 -0.00 -0.00 -0.24 0.00 -0.00 0.00 -0.00 -0.29 4 6 0.34 0.00 -0.00 0.19 0.00 -0.00 -0.00 -0.18 -0.21 5 16 -0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.41 6 1 0.52 -0.00 -0.00 0.04 0.00 -0.00 -0.00 -0.12 -0.43 7 1 -0.29 0.00 -0.00 -0.64 0.00 -0.00 -0.00 0.17 -0.18 8 1 -0.29 -0.00 -0.00 0.64 0.00 0.00 -0.00 -0.17 -0.18 9 1 0.52 0.00 -0.00 -0.04 0.00 0.00 0.00 0.12 -0.43 4 5 6 A2 B1 B2 Frequencies -- 686.3831 721.2105 746.2646 Red. masses -- 1.2654 1.1091 7.1706 Frc consts -- 0.3513 0.3399 2.3528 IR Inten -- 0.0000 133.7658 0.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.16 -0.26 2 6 0.08 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.17 -0.27 3 6 -0.08 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.17 0.27 4 6 -0.07 -0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.16 0.26 5 16 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.25 -0.00 6 1 0.68 -0.00 0.00 0.52 -0.00 0.00 0.00 -0.11 0.08 7 1 0.15 0.00 0.00 0.48 -0.00 -0.00 0.00 0.13 0.49 8 1 -0.15 0.00 -0.00 0.48 -0.00 0.00 0.00 0.13 -0.49 9 1 -0.68 -0.00 -0.00 0.52 0.00 0.00 0.00 -0.11 -0.08 7 8 9 A1 B2 B1 Frequencies -- 834.2947 877.6111 878.1683 Red. masses -- 4.3063 4.2852 1.2403 Frc consts -- 1.7660 1.9446 0.5635 IR Inten -- 23.3698 1.2681 0.0130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.35 0.12 -0.00 0.28 -0.02 0.07 0.00 -0.00 2 6 0.00 0.03 -0.05 0.00 -0.16 -0.17 -0.08 -0.00 -0.00 3 6 0.00 -0.03 -0.05 0.00 -0.16 0.17 -0.08 -0.00 0.00 4 6 -0.00 -0.35 0.12 -0.00 0.28 0.02 0.07 0.00 0.00 5 16 -0.00 -0.00 -0.08 -0.00 -0.10 -0.00 0.00 -0.00 -0.00 6 1 0.00 -0.41 0.29 0.00 0.40 -0.37 -0.48 0.00 -0.00 7 1 -0.00 0.28 0.17 -0.00 -0.21 0.13 0.51 -0.00 0.00 8 1 -0.00 -0.28 0.17 -0.00 -0.21 -0.13 0.51 -0.00 -0.00 9 1 -0.00 0.41 0.29 0.00 0.40 0.37 -0.48 0.00 0.00 10 11 12 A2 A1 A1 Frequencies -- 914.4551 1051.6714 1105.5871 Red. masses -- 1.3467 1.9767 1.0937 Frc consts -- 0.6635 1.2881 0.7877 IR Inten -- 0.0000 3.1225 3.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 0.00 0.07 -0.03 0.00 -0.01 0.02 2 6 0.12 0.00 0.00 -0.00 0.18 0.08 -0.00 0.01 -0.05 3 6 -0.12 0.00 -0.00 0.00 -0.18 0.08 0.00 -0.01 -0.05 4 6 0.05 -0.00 0.00 -0.00 -0.07 -0.03 0.00 0.01 0.02 5 16 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 6 1 -0.24 -0.00 0.00 0.00 0.03 -0.42 -0.00 -0.11 0.48 7 1 0.65 -0.00 -0.00 -0.00 -0.52 -0.13 -0.00 -0.40 -0.32 8 1 -0.65 0.00 -0.00 0.00 0.52 -0.13 0.00 0.40 -0.32 9 1 0.24 -0.00 -0.00 -0.00 -0.03 -0.42 -0.00 0.11 0.48 13 14 15 B2 B2 A1 Frequencies -- 1106.2216 1283.4864 1395.2841 Red. masses -- 1.1604 1.3853 2.3364 Frc consts -- 0.8366 1.3446 2.6800 IR Inten -- 4.0277 10.9555 1.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.05 -0.00 0.04 0.11 -0.00 -0.00 0.20 2 6 0.00 -0.03 0.02 -0.00 -0.06 -0.01 -0.00 -0.08 -0.11 3 6 0.00 -0.03 -0.02 -0.00 -0.06 0.01 0.00 0.08 -0.11 4 6 0.00 0.05 0.05 0.00 0.04 -0.11 -0.00 0.00 0.20 5 16 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 6 1 -0.00 -0.08 0.56 -0.00 -0.11 0.42 0.00 0.22 -0.51 7 1 -0.00 -0.35 -0.23 0.00 0.43 0.34 -0.00 -0.17 -0.31 8 1 -0.00 -0.35 0.23 0.00 0.43 -0.34 0.00 0.17 -0.31 9 1 0.00 -0.08 -0.56 0.00 -0.11 -0.42 0.00 -0.22 -0.51 16 17 18 A1 B2 B2 Frequencies -- 1438.6608 1549.6224 3194.3667 Red. masses -- 4.5524 4.3622 1.0880 Frc consts -- 5.5515 6.1717 6.5409 IR Inten -- 8.4266 0.1231 3.4145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.12 0.00 0.07 -0.23 -0.00 -0.01 0.00 2 6 -0.00 0.31 -0.17 0.00 -0.13 0.28 -0.00 0.03 0.05 3 6 0.00 -0.31 -0.17 0.00 -0.13 -0.28 -0.00 0.03 -0.05 4 6 -0.00 0.13 0.12 -0.00 0.07 0.23 0.00 -0.01 -0.00 5 16 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.00 0.15 0.16 -0.00 0.20 -0.11 0.00 0.11 0.03 7 1 0.00 0.43 0.33 0.00 0.53 0.13 -0.00 -0.39 0.58 8 1 0.00 -0.43 0.33 -0.00 0.53 -0.13 0.00 -0.39 -0.58 9 1 0.00 -0.15 0.16 -0.00 0.20 0.11 -0.00 0.11 -0.03 19 20 21 A1 B2 A1 Frequencies -- 3207.2489 3244.1550 3246.5482 Red. masses -- 1.0938 1.0946 1.0990 Frc consts -- 6.6289 6.7875 6.8249 IR Inten -- 3.8246 0.0421 1.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.00 -0.06 0.02 -0.00 0.06 -0.02 2 6 0.00 -0.04 -0.05 0.00 -0.00 -0.01 -0.00 0.01 0.02 3 6 0.00 0.04 -0.05 -0.00 -0.00 0.01 -0.00 -0.01 0.02 4 6 0.00 -0.01 -0.00 -0.00 -0.06 -0.02 -0.00 -0.06 -0.02 5 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.00 0.16 0.04 0.00 0.67 0.19 0.00 0.66 0.19 7 1 -0.00 -0.38 0.57 -0.00 0.06 -0.10 0.00 0.09 -0.14 8 1 -0.00 0.38 0.57 -0.00 0.06 0.10 0.00 -0.09 -0.14 9 1 0.00 -0.16 0.04 -0.00 0.67 -0.19 0.00 -0.66 0.19 ------------------- - 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 16 and mass 31.97207 Atom 6 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 84.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 224.776144 334.329801 559.105945 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.38533 0.25907 0.15492 Rotational constants (GHZ): 8.02906 5.39809 3.22791 Zero-point vibrational energy 174258.8 (Joules/Mol) 41.64885 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 662.38 832.33 882.95 987.55 1037.66 (Kelvin) 1073.71 1200.36 1262.69 1263.49 1315.70 1513.12 1590.69 1591.61 1846.65 2007.50 2069.91 2229.56 4595.98 4614.52 4667.62 4671.06 Zero-point correction= 0.066372 (Hartree/Particle) Thermal correction to Energy= 0.070448 Thermal correction to Enthalpy= 0.071393 Thermal correction to Gibbs Free Energy= 0.039800 Sum of electronic and zero-point Energies= -553.014646 Sum of electronic and thermal Energies= -553.010569 Sum of electronic and thermal Enthalpies= -553.009625 Sum of electronic and thermal Free Energies= -553.041218 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.207 15.200 66.493 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.198 Rotational 0.889 2.981 23.867 Vibrational 42.430 9.239 3.428 Vibration 1 0.818 1.338 0.765 Vibration 2 0.935 1.078 0.488 Vibration 3 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.493715D-18 -18.306524 -42.152329 Total V=0 0.166839D+13 12.222297 28.142880 Vib (Bot) 0.444684D-30 -30.351948 -69.887943 Vib (Bot) 1 0.369336D+00 -0.432578 -0.996048 Vib (Bot) 2 0.263806D+00 -0.578715 -1.332541 Vib (Bot) 3 0.239889D+00 -0.619989 -1.427577 Vib (V=0) 0.150270D+01 0.176873 0.407265 Vib (V=0) 1 0.112162D+01 0.049845 0.114772 Vib (V=0) 2 0.106533D+01 0.027483 0.063281 Vib (V=0) 3 0.105457D+01 0.023075 0.053132 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302621D+08 7.480899 17.225406 Rotational 0.366881D+05 4.564525 10.510208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155868 -0.000000000 -0.000021512 2 6 0.000026269 -0.000000000 -0.000013517 3 6 -0.000008806 -0.000000000 -0.000028200 4 6 0.000124710 -0.000000000 0.000095942 5 16 0.000028040 -0.000000000 -0.000066984 6 1 -0.000082190 0.000000000 0.000001909 7 1 -0.000010924 0.000000000 -0.000020750 8 1 0.000022449 0.000000000 -0.000006780 9 1 0.000056319 0.000000000 0.000059892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155868 RMS 0.000051335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081337 RMS 0.000029269 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 --- 0.01368 0.01460 0.01631 0.02551 0.04269 Eigenvalues --- 0.05296 0.09247 0.09460 0.10807 0.10983 Eigenvalues --- 0.17142 0.20680 0.23371 0.27234 0.36152 Eigenvalues --- 0.36353 0.36940 0.36990 0.40488 0.45095 Eigenvalues --- 0.49785 Angle between quadratic step and forces= 16.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013377 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57740 -0.00003 0.00000 -0.00009 -0.00009 2.57731 R2 3.26444 0.00007 0.00000 0.00035 0.00035 3.26479 R3 2.03772 -0.00008 0.00000 -0.00023 -0.00023 2.03750 R4 2.69141 -0.00002 0.00000 -0.00008 -0.00008 2.69133 R5 2.04394 -0.00002 0.00000 -0.00005 -0.00005 2.04389 R6 2.57740 -0.00003 0.00000 -0.00009 -0.00009 2.57731 R7 2.04394 -0.00002 0.00000 -0.00005 -0.00005 2.04389 R8 3.26444 0.00007 0.00000 0.00035 0.00035 3.26479 R9 2.03772 -0.00008 0.00000 -0.00023 -0.00023 2.03750 A1 1.94550 -0.00003 0.00000 -0.00012 -0.00012 1.94537 A2 2.24090 0.00000 0.00000 0.00000 0.00000 2.24090 A3 2.09679 0.00003 0.00000 0.00012 0.00012 2.09691 A4 1.96725 0.00003 0.00000 0.00013 0.00013 1.96738 A5 2.15235 -0.00001 0.00000 0.00001 0.00001 2.15236 A6 2.16359 -0.00002 0.00000 -0.00014 -0.00014 2.16345 A7 1.96725 0.00003 0.00000 0.00013 0.00013 1.96738 A8 2.16359 -0.00002 0.00000 -0.00014 -0.00014 2.16345 A9 2.15235 -0.00001 0.00000 0.00001 0.00001 2.15236 A10 1.94550 -0.00003 0.00000 -0.00012 -0.00012 1.94537 A11 2.24090 0.00000 0.00000 0.00000 0.00000 2.24090 A12 2.09679 0.00003 0.00000 0.00012 0.00012 2.09691 A13 1.59929 -0.00000 0.00000 -0.00001 -0.00001 1.59928 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-6.150511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3639 -DE/DX = 0.0 ! ! R2 R(1,5) 1.7275 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0783 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.4242 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0816 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3639 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,5) 1.7275 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.0783 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 111.4688 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.3941 -DE/DX = 0.0 ! ! A3 A(5,1,9) 120.1371 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7149 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3207 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9644 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.7149 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.9644 -DE/DX = 0.0 ! ! A9 A(4,3,7) 123.3207 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.4688 -DE/DX = 0.0 ! ! A11 A(3,4,6) 128.3941 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1371 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.6325 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,7) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(6,4,5,1) 180.0 -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 0.198462D+00 0.504441D+00 0.168263D+01 x -0.766354D-01 -0.194788D+00 -0.649742D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.183069D+00 0.465315D+00 0.155212D+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 0.621248D+02 0.920595D+01 0.102430D+02 aniso 0.298887D+02 0.442905D+01 0.492798D+01 xx 0.694221D+02 0.102873D+02 0.114462D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426139D+02 0.631472D+01 0.702608D+01 zx -0.249534D+01 -0.369771D+00 -0.411426D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.743385D+02 0.110158D+02 0.122568D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 0.99525295 0.00000000 2.37749234 6 3.68666138 0.00000000 2.37749234 6 4.68191433 0.00000000 0.00000000 16 2.34095717 -0.00000000 -2.27518846 1 6.64381314 0.00000000 -0.55069499 1 4.82856623 0.00000000 4.07270569 1 -0.14665190 0.00000000 4.07270569 1 -1.96189881 -0.00000000 -0.55069499 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.198462D+00 0.504441D+00 0.168263D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.198462D+00 0.504441D+00 0.168263D+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 0.621248D+02 0.920595D+01 0.102430D+02 aniso 0.298887D+02 0.442905D+01 0.492798D+01 xx 0.683776D+02 0.101325D+02 0.112739D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426139D+02 0.631472D+01 0.702608D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.753831D+02 0.111706D+02 0.124290D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C4H4S1\BESSELMAN\03-Apr -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H4S thiophene C2v\\0,1\C,0.,0.,0.\C,0.,0.,1.363902112\ C,1.3137653335,0.,1.9138634332\C,2.2853969985,0.,0.956700501\S,1.60760 9599,0.,-0.6322443721\H,3.3555933906,0.,1.0887817076\H,1.5247675804,0. ,2.974689433\H,-0.9038006839,0.,1.9580553529\H,-0.8451388037,0.,-0.669 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015587,0.,0.00002151,-0.00002627,0.,0.00001352,0.00000881,0.,0.0000282 0,-0.00012471,0.,-0.00009594,-0.00002804,0.,0.00006698,0.00008219,0.,- 0.00000191,0.00001092,0.,0.00002075,-0.00002245,0.,0.00000678,-0.00005 632,0.,-0.00005989\\\@ The archive entry for this job was punched. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 3 minutes 7.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 8.3 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:18:44 2024.