Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/126954/Gau-72654.inp" -scrdir="/scratch/webmo-1704971/126954/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 72655. 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 --------------- 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 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 108. A2 108. A3 108. A4 120. A5 120. A6 120. A7 120. 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) 1.4245 estimate D2E/DX2 ! ! R2 R(1,5) 1.4245 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,7) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.0 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,9) 132.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,7) 132.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.0 estimate D2E/DX2 ! ! A11 A(3,4,6) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,6) 132.0 estimate D2E/DX2 ! ! A13 A(1,5,4) 108.0 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 1.424500 3 6 0 1.354780 0.000000 1.864695 4 6 0 2.192080 0.000000 0.712250 5 16 0 1.354780 0.000000 -0.440195 6 1 0 3.276109 0.000000 0.826186 7 1 0 1.581404 0.000000 2.930876 8 1 0 -0.943968 0.000000 1.969500 9 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.304889 1.424500 0.000000 4 C 2.304889 2.304889 1.424500 0.000000 5 S 1.424500 2.304889 2.304889 1.424500 0.000000 6 H 3.378679 3.330296 2.184034 1.090000 2.301136 7 H 3.330296 2.184034 1.090000 2.301136 3.378679 8 H 2.184034 1.090000 2.301136 3.378679 3.330296 9 H 1.090000 2.184034 3.330296 3.378679 2.301136 6 7 8 9 6 H 0.000000 7 H 2.702174 0.000000 8 H 4.372209 2.702174 0.000000 9 H 4.437251 4.296419 2.514500 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140310 -0.206317 0.000000 2 6 0 -0.303010 -1.358762 0.000000 3 6 0 1.051770 -0.918567 -0.000000 4 6 0 1.051770 0.505933 -0.000000 5 16 0 -0.303010 0.946128 -0.000000 6 1 0 1.995738 1.050933 -0.000000 7 1 0 1.861798 -1.647919 -0.000000 8 1 0 -0.746353 -2.354526 0.000000 9 1 0 -2.224339 -0.320253 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7653361 6.6955707 3.7959564 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.5998428898 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 2.35D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 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 (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') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (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'. 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) = -552.936106625 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.9996 ********************************************************************** 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") 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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (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 -- -88.85448 -10.17910 -10.17609 -10.17246 -10.16827 Alpha occ. eigenvalues -- -7.95797 -5.91907 -5.91461 -5.91443 -0.97014 Alpha occ. eigenvalues -- -0.75571 -0.74615 -0.58107 -0.55684 -0.52465 Alpha occ. eigenvalues -- -0.44834 -0.43499 -0.40030 -0.38714 -0.31519 Alpha occ. eigenvalues -- -0.25548 -0.25145 Alpha virt. eigenvalues -- 0.00025 0.01500 0.02274 0.02316 0.02988 Alpha virt. eigenvalues -- 0.03928 0.04652 0.05020 0.05465 0.08571 Alpha virt. eigenvalues -- 0.08739 0.08827 0.10543 0.11448 0.12399 Alpha virt. eigenvalues -- 0.14325 0.14410 0.14520 0.14840 0.15931 Alpha virt. eigenvalues -- 0.16493 0.18158 0.19583 0.20696 0.20947 Alpha virt. eigenvalues -- 0.21761 0.22824 0.23767 0.25655 0.29567 Alpha virt. eigenvalues -- 0.30720 0.38366 0.39945 0.40076 0.42708 Alpha virt. eigenvalues -- 0.44433 0.46502 0.47511 0.50080 0.50803 Alpha virt. eigenvalues -- 0.53445 0.53580 0.54547 0.57084 0.59066 Alpha virt. eigenvalues -- 0.61641 0.61858 0.64859 0.66883 0.66985 Alpha virt. eigenvalues -- 0.69196 0.71583 0.74025 0.74720 0.78157 Alpha virt. eigenvalues -- 0.79343 0.80636 0.82054 0.82106 0.86105 Alpha virt. eigenvalues -- 0.96136 0.99514 1.00051 1.05047 1.08705 Alpha virt. eigenvalues -- 1.10550 1.12089 1.18913 1.19015 1.24283 Alpha virt. eigenvalues -- 1.27158 1.33080 1.34358 1.36167 1.40483 Alpha virt. eigenvalues -- 1.42703 1.44706 1.46884 1.48404 1.51648 Alpha virt. eigenvalues -- 1.64218 1.71289 1.80229 1.90860 1.99334 Alpha virt. eigenvalues -- 1.99573 2.04249 2.06503 2.17223 2.21707 Alpha virt. eigenvalues -- 2.25126 2.26475 2.27464 2.30025 2.43138 Alpha virt. eigenvalues -- 2.49277 2.53002 2.56862 2.69688 2.70583 Alpha virt. eigenvalues -- 2.74631 2.77718 2.79839 2.80836 2.84631 Alpha virt. eigenvalues -- 2.89210 2.93580 3.03532 3.11373 3.12475 Alpha virt. eigenvalues -- 3.15241 3.17086 3.20054 3.25461 3.29102 Alpha virt. eigenvalues -- 3.36408 3.38424 3.43770 3.46542 3.52682 Alpha virt. eigenvalues -- 3.56617 3.56801 3.59812 3.60177 3.64084 Alpha virt. eigenvalues -- 3.68625 3.70200 3.73361 3.80453 3.89141 Alpha virt. eigenvalues -- 3.95537 4.03288 4.12643 4.42834 4.53958 Alpha virt. eigenvalues -- 4.94242 8.42113 17.32097 17.78464 17.80451 Alpha virt. eigenvalues -- 23.72217 23.92854 23.96024 23.97903 189.68858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223572 0.411350 -0.108961 -0.132997 0.320394 0.007962 2 C 0.411350 4.947202 0.587634 -0.106929 0.012752 0.018532 3 C -0.108961 0.587634 4.976421 0.406887 0.023934 -0.050784 4 C -0.132997 -0.106929 0.406887 5.232121 0.307939 0.437658 5 S 0.320394 0.012752 0.023934 0.307939 15.214823 -0.078534 6 H 0.007962 0.018532 -0.050784 0.437658 -0.078534 0.567443 7 H 0.025244 -0.060624 0.401158 -0.029957 0.000887 -0.002654 8 H -0.047654 0.412468 -0.057963 0.030151 0.000078 -0.000068 9 H 0.437658 -0.052624 0.019240 0.006883 -0.075460 -0.000046 7 8 9 1 C 0.025244 -0.047654 0.437658 2 C -0.060624 0.412468 -0.052624 3 C 0.401158 -0.057963 0.019240 4 C -0.029957 0.030151 0.006883 5 S 0.000887 0.000078 -0.075460 6 H -0.002654 -0.000068 -0.000046 7 H 0.573967 -0.001989 -0.000111 8 H -0.001989 0.578140 -0.003511 9 H -0.000111 -0.003511 0.570430 Mulliken charges: 1 1 C -0.136567 2 C -0.169760 3 C -0.197567 4 C -0.151756 5 S 0.273187 6 H 0.100492 7 H 0.094080 8 H 0.090349 9 H 0.097541 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039026 2 C -0.079411 3 C -0.103487 4 C -0.051264 5 S 0.273187 Electronic spatial extent (au): = 357.0129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0093 Y= -0.2888 Z= 0.0000 Tot= 0.2890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6295 YY= -35.6184 ZZ= -39.3988 XY= 1.6382 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9194 YY= -0.0695 ZZ= -3.8499 XY= 1.6382 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9865 YYY= -3.1603 ZZZ= -0.0000 XYY= 1.9507 XXY= 0.5666 XXZ= -0.0000 XZZ= -1.0920 YZZ= 3.3239 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.2389 YYYY= -241.9718 ZZZZ= -49.8566 XXXY= 8.9521 XXXZ= 0.0000 YYYX= 10.8856 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.1752 XXZZ= -49.3570 YYZZ= -54.4169 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 1.6684 N-N= 2.195998428898D+02 E-N=-1.746079400979D+03 KE= 5.531535506556D+02 Symmetry A' KE= 5.101637369130D+02 Symmetry A" KE= 4.298981374261D+01 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 -0.276409960 -0.000000000 0.124179342 2 6 0.010614578 0.000000000 0.002054878 3 6 -0.039381332 -0.000000000 0.011134389 4 6 0.153562614 0.000000000 0.272395685 5 16 0.125149951 0.000000000 -0.387920561 6 1 -0.008418359 -0.000000000 -0.012903417 7 1 0.009439857 0.000000000 -0.008851767 8 1 0.010996995 0.000000000 0.005240370 9 1 0.014445658 0.000000000 -0.005328919 ------------------------------------------------------------------- Cartesian Forces: Max 0.387920561 RMS 0.115202043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.272410845 RMS 0.066908860 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01958 0.03146 0.03360 Eigenvalues --- 0.04190 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22914 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.38343 0.39827 0.41790 0.99864 Eigenvalues --- 1.03246 RFO step: Lambda=-1.57229839D-01 EMin= 1.76466778D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.04162582 RMS(Int)= 0.00206050 Iteration 2 RMS(Cart)= 0.00241283 RMS(Int)= 0.00091394 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00091393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091393 ClnCor: largest displacement from symmetrization is 3.27D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 0.01623 0.00000 0.01098 0.01050 2.70242 R2 2.69191 0.27057 0.00000 0.17528 0.17647 2.86838 R3 2.05980 -0.00985 0.00000 -0.01455 -0.01455 2.04525 R4 2.69191 0.00252 0.00000 -0.02962 -0.03115 2.66077 R5 2.05980 -0.00690 0.00000 -0.01020 -0.01020 2.04960 R6 2.69191 0.01207 0.00000 0.00543 0.00491 2.69682 R7 2.05980 -0.00670 0.00000 -0.00989 -0.00989 2.04991 R8 2.69191 0.27241 0.00000 0.17634 0.17750 2.86942 R9 2.05980 -0.00972 0.00000 -0.01436 -0.01436 2.04544 A1 1.88496 0.01060 0.00000 0.03611 0.03658 1.92154 A2 2.09440 0.00689 0.00000 0.01064 0.01041 2.10480 A3 2.30383 -0.01749 0.00000 -0.04675 -0.04699 2.25685 A4 1.88496 0.04770 0.00000 0.02386 0.02173 1.90669 A5 2.09440 -0.01351 0.00000 0.01240 0.01346 2.10786 A6 2.30383 -0.03419 0.00000 -0.03626 -0.03519 2.26864 A7 1.88496 0.04680 0.00000 0.02186 0.01970 1.90465 A8 2.09440 -0.01200 0.00000 0.01591 0.01700 2.11139 A9 2.30383 -0.03481 0.00000 -0.03778 -0.03669 2.26714 A10 1.88496 0.01248 0.00000 0.03948 0.03989 1.92484 A11 2.09440 0.00607 0.00000 0.00923 0.00903 2.10343 A12 2.30383 -0.01855 0.00000 -0.04872 -0.04892 2.25492 A13 1.88496 -0.11759 0.00000 -0.12132 -0.11789 1.76706 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 0.272411 0.000450 NO RMS Force 0.066909 0.000300 NO Maximum Displacement 0.202346 0.001800 NO RMS Displacement 0.041086 0.001200 NO Predicted change in Energy=-8.023087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025102 -0.000000 -0.001056 2 6 0 -0.000261 -0.000000 1.428785 3 6 0 1.336935 0.000000 1.869719 4 6 0 2.203289 0.000000 0.735684 5 16 0 1.391095 0.000000 -0.547272 6 1 0 3.277938 0.000000 0.864985 7 1 0 1.575860 0.000000 2.927845 8 1 0 -0.922388 -0.000000 1.999787 9 1 0 -0.966148 -0.000000 -0.535667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430057 0.000000 3 C 2.314075 1.408018 0.000000 4 C 2.347021 2.309983 1.427097 0.000000 5 S 1.517882 2.416748 2.417598 1.518431 0.000000 6 H 3.414688 3.326328 2.185631 1.082399 2.356829 7 H 3.337894 2.175164 1.084765 2.280183 3.480025 8 H 2.192829 1.084602 2.263064 3.371619 3.440889 9 H 1.082302 2.189065 3.330176 3.414918 2.357272 6 7 8 9 6 H 0.000000 7 H 2.674408 0.000000 8 H 4.350921 2.665058 0.000000 9 H 4.469238 4.296244 2.535832 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.171380 0.107231 0.000000 2 6 0 -0.696478 -1.241669 0.000000 3 6 0 0.711535 -1.237972 0.000000 4 6 0 1.175637 0.111552 -0.000000 5 16 0 0.000000 1.072546 -0.000000 6 1 0 2.236159 0.328076 -0.000000 7 1 0 1.272245 -2.166584 0.000000 8 1 0 -1.391224 -2.074550 0.000000 9 1 0 -2.233067 0.317467 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6250527 6.0824760 3.5669947 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.7887930131 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 2.33D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.988048 0.000000 -0.000000 0.154144 Ang= 17.73 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") 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") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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. 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) = -553.022726440 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0010 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 -0.143282145 -0.000000000 0.091564953 2 6 0.004552072 0.000000000 -0.022839520 3 6 -0.014089919 -0.000000000 -0.008999495 4 6 0.064303045 0.000000000 0.163798341 5 16 0.067394266 0.000000000 -0.203519326 6 1 -0.002322522 0.000000000 -0.011104146 7 1 0.008810879 0.000000000 -0.005276652 8 1 0.006202104 0.000000000 0.003758024 9 1 0.008432220 0.000000000 -0.007382180 ------------------------------------------------------------------- Cartesian Forces: Max 0.203519326 RMS 0.062974138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139725712 RMS 0.034320338 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.66D-02 DEPred=-8.02D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9953D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.585 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.94970. Iteration 1 RMS(Cart)= 0.05526366 RMS(Int)= 0.03162209 Iteration 2 RMS(Cart)= 0.02799241 RMS(Int)= 0.00498891 Iteration 3 RMS(Cart)= 0.00052522 RMS(Int)= 0.00497516 Iteration 4 RMS(Cart)= 0.00000098 RMS(Int)= 0.00497516 ClnCor: largest displacement from symmetrization is 2.83D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70242 -0.01142 0.02047 0.00000 0.01778 2.72019 R2 2.86838 0.13967 0.34406 0.00000 0.34955 3.21793 R3 2.04525 -0.00369 -0.02836 0.00000 -0.02836 2.01689 R4 2.66077 0.00459 -0.06072 0.00000 -0.06846 2.59231 R5 2.04960 -0.00329 -0.01989 0.00000 -0.01989 2.02971 R6 2.69682 -0.01260 0.00957 0.00000 0.00677 2.70359 R7 2.04991 -0.00321 -0.01929 0.00000 -0.01929 2.03062 R8 2.86942 0.13973 0.34608 0.00000 0.35144 3.22086 R9 2.04544 -0.00363 -0.02800 0.00000 -0.02800 2.01743 A1 1.92154 0.00271 0.07132 0.00000 0.07300 1.99453 A2 2.10480 0.00947 0.02029 0.00000 0.01945 2.12426 A3 2.25685 -0.01218 -0.09161 0.00000 -0.09245 2.16440 A4 1.90669 0.02393 0.04237 0.00000 0.03090 1.93759 A5 2.10786 -0.00534 0.02625 0.00000 0.03198 2.13984 A6 2.26864 -0.01859 -0.06862 0.00000 -0.06289 2.20575 A7 1.90465 0.02380 0.03840 0.00000 0.02680 1.93145 A8 2.11139 -0.00190 0.03314 0.00000 0.03894 2.15033 A9 2.26714 -0.02190 -0.07154 0.00000 -0.06574 2.20141 A10 1.92484 0.00316 0.07777 0.00000 0.07915 2.00399 A11 2.10343 0.00941 0.01761 0.00000 0.01692 2.12034 A12 2.25492 -0.01257 -0.09537 0.00000 -0.09607 2.15885 A13 1.76706 -0.05360 -0.22986 0.00000 -0.20984 1.55722 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 0.139726 0.000450 NO RMS Force 0.034320 0.000300 NO Maximum Displacement 0.395110 0.001800 NO RMS Displacement 0.077376 0.001200 NO Predicted change in Energy=-7.281131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058244 -0.000000 0.005145 2 6 0 -0.000847 -0.000000 1.443464 3 6 0 1.298297 -0.000000 1.883965 4 6 0 2.206281 0.000000 0.778342 5 16 0 1.464857 0.000000 -0.756355 6 1 0 3.263710 0.000000 0.925215 7 1 0 1.566881 -0.000000 2.924416 8 1 0 -0.881869 -0.000000 2.057829 9 1 0 -0.987850 -0.000000 -0.519209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439463 0.000000 3 C 2.317363 1.371793 0.000000 4 C 2.392887 2.305168 1.430677 0.000000 5 S 1.702857 2.643386 2.645568 1.704407 0.000000 6 H 3.447015 3.305437 2.186790 1.067581 2.462428 7 H 3.341134 2.156615 1.074558 2.239300 3.682184 8 H 2.211756 1.074078 2.187088 3.342717 3.664253 9 H 1.067292 2.196875 3.316883 3.447624 2.464145 6 7 8 9 6 H 0.000000 7 H 2.622219 0.000000 8 H 4.297515 2.597566 0.000000 9 H 4.490225 4.287797 2.579216 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033526 -1.197359 0.000000 2 6 0 1.316231 -0.697149 0.000000 3 6 0 1.332540 0.674547 0.000000 4 6 0 -0.000000 1.195293 -0.000000 5 16 0 -1.229459 0.014855 -0.000000 6 1 0 -0.187980 2.246193 -0.000000 7 1 0 2.238575 1.252280 0.000000 8 1 0 2.173333 -1.344467 0.000000 9 1 0 -0.244055 -2.243682 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5359139 5.0454410 3.1710717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 201.5963008155 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 2.24D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.710947 0.000000 0.000000 -0.703245 Ang= -89.38 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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. 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) = -553.067934131 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0024 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 -0.021410972 -0.000000000 0.048522488 2 6 -0.015915516 -0.000000000 -0.064907879 3 6 0.039233017 0.000000000 -0.036744962 4 6 -0.006003378 -0.000000000 0.049677495 5 16 -0.005223087 -0.000000000 0.016715969 6 1 0.009545329 0.000000000 -0.006376957 7 1 0.007971524 0.000000000 0.002201361 8 1 -0.004314401 -0.000000000 0.001515067 9 1 -0.003882516 -0.000000000 -0.010602583 ------------------------------------------------------------------- Cartesian Forces: Max 0.064907879 RMS 0.022217599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048444008 RMS 0.014911136 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01940 0.02955 0.03133 Eigenvalues --- 0.03822 0.15536 0.16000 0.16000 0.16041 Eigenvalues --- 0.22000 0.24337 0.34375 0.34813 0.34813 Eigenvalues --- 0.34846 0.35019 0.38521 0.41920 0.49098 Eigenvalues --- 1.01236 RFO step: Lambda=-2.04896674D-02 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.11217. Iteration 1 RMS(Cart)= 0.04933267 RMS(Int)= 0.00109662 Iteration 2 RMS(Cart)= 0.00106346 RMS(Int)= 0.00058092 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00058092 ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72019 -0.04844 -0.00199 -0.10041 -0.10208 2.61811 R2 3.21793 0.00255 -0.03921 0.05621 0.01628 3.23422 R3 2.01689 0.00859 0.00318 0.01707 0.02026 2.03715 R4 2.59231 0.03967 0.00768 0.07153 0.08014 2.67245 R5 2.02971 0.00441 0.00223 0.00787 0.01010 2.03982 R6 2.70359 -0.04414 -0.00076 -0.09267 -0.09302 2.61057 R7 2.03062 0.00412 0.00216 0.00728 0.00944 2.04006 R8 3.22086 0.00102 -0.03942 0.05531 0.01524 3.23610 R9 2.01743 0.00858 0.00314 0.01709 0.02023 2.03766 A1 1.99453 -0.01958 -0.00819 -0.06351 -0.07194 1.92259 A2 2.12426 0.01718 -0.00218 0.07700 0.07494 2.19920 A3 2.16440 0.00240 0.01037 -0.01349 -0.00300 2.16139 A4 1.93759 0.00872 -0.00347 0.03696 0.03477 1.97236 A5 2.13984 -0.00560 -0.00359 -0.01848 -0.02272 2.11713 A6 2.20575 -0.00312 0.00705 -0.01847 -0.01206 2.19370 A7 1.93145 0.01000 -0.00301 0.04195 0.04031 1.97176 A8 2.15033 0.00228 -0.00437 0.02306 0.01801 2.16834 A9 2.20141 -0.01228 0.00737 -0.06501 -0.05832 2.14308 A10 2.00399 -0.02169 -0.00888 -0.06970 -0.07867 1.92533 A11 2.12034 0.01854 -0.00190 0.08172 0.07987 2.20022 A12 2.15885 0.00315 0.01078 -0.01203 -0.00121 2.15764 A13 1.55722 0.02254 0.02354 0.05430 0.07552 1.63274 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 0.048444 0.000450 NO RMS Force 0.014911 0.000300 NO Maximum Displacement 0.135400 0.001800 NO RMS Displacement 0.049032 0.001200 NO Predicted change in Energy=-1.150369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117126 -0.000000 0.020488 2 6 0 -0.016224 -0.000000 1.402251 3 6 0 1.322280 0.000000 1.858732 4 6 0 2.243154 0.000000 0.828971 5 16 0 1.442312 0.000000 -0.684704 6 1 0 3.316029 0.000000 0.936851 7 1 0 1.609059 0.000000 2.899497 8 1 0 -0.895228 -0.000000 2.028756 9 1 0 -1.033039 -0.000000 -0.548029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385442 0.000000 3 C 2.334745 1.414202 0.000000 4 C 2.494908 2.330973 1.381455 0.000000 5 S 1.711474 2.546116 2.546267 1.712471 0.000000 6 H 3.553347 3.364596 2.196566 1.078285 2.477954 7 H 3.356845 2.209817 1.079553 2.165446 3.588078 8 H 2.153738 1.079425 2.224017 3.359900 3.581475 9 H 1.078011 2.199433 3.367495 3.553810 2.479122 6 7 8 9 6 H 0.000000 7 H 2.601101 0.000000 8 H 4.350511 2.651348 0.000000 9 H 4.595570 4.343515 2.580468 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247640 0.008941 -0.000000 2 6 0 -0.705364 -1.265965 -0.000000 3 6 0 0.708838 -1.265118 0.000000 4 6 0 1.247268 0.007089 0.000000 5 16 0 -0.000000 1.180495 -0.000000 6 1 0 2.297390 0.251920 0.000000 7 1 0 1.316743 -2.157242 0.000000 8 1 0 -1.334566 -2.143042 -0.000000 9 1 0 -2.298179 0.250756 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9547418 5.4768682 3.2436225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.7838802808 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 2.15D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.711586 -0.000000 0.000000 0.702599 Ang= 89.27 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") 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") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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. 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) = -553.079513254 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0023 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 0.000988792 -0.000000000 0.024274142 2 6 -0.004896261 -0.000000000 -0.016489555 3 6 0.007991499 0.000000000 -0.006543852 4 6 -0.012601881 -0.000000000 0.016943822 5 16 0.005082883 0.000000000 -0.014255601 6 1 -0.000023598 0.000000000 -0.004758792 7 1 0.000070560 -0.000000000 0.001424480 8 1 0.000540531 -0.000000000 0.003308872 9 1 0.002847473 0.000000000 -0.003903517 ------------------------------------------------------------------- Cartesian Forces: Max 0.024274142 RMS 0.007997690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012495385 RMS 0.003932828 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.16D-02 DEPred=-1.15D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5478D-01 Trust test= 1.01D+00 RLast= 2.52D-01 DXMaxT set to 7.55D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01938 0.02855 0.03025 Eigenvalues --- 0.03875 0.14587 0.16000 0.16017 0.16137 Eigenvalues --- 0.21995 0.28897 0.32385 0.34787 0.34813 Eigenvalues --- 0.34813 0.35159 0.38775 0.43534 0.44755 Eigenvalues --- 1.02050 RFO step: Lambda=-2.39557101D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.04301. Iteration 1 RMS(Cart)= 0.01420190 RMS(Int)= 0.00023984 Iteration 2 RMS(Cart)= 0.00027357 RMS(Int)= 0.00003557 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003557 ClnCor: largest displacement from symmetrization is 4.34D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61811 -0.01250 -0.00439 -0.03881 -0.04322 2.57489 R2 3.23422 0.00396 0.00070 0.01566 0.01641 3.25063 R3 2.03715 -0.00036 0.00087 0.00017 0.00104 2.03818 R4 2.67245 0.00019 0.00345 0.00535 0.00874 2.68119 R5 2.03982 0.00148 0.00043 0.00497 0.00540 2.04522 R6 2.61057 -0.01001 -0.00400 -0.03181 -0.03584 2.57473 R7 2.04006 0.00139 0.00041 0.00465 0.00506 2.04512 R8 3.23610 0.00331 0.00066 0.01511 0.01580 3.25191 R9 2.03766 -0.00050 0.00087 -0.00024 0.00063 2.03829 A1 1.92259 0.00618 -0.00309 0.02323 0.02015 1.94274 A2 2.19920 0.00182 0.00322 0.02278 0.02600 2.22520 A3 2.16139 -0.00800 -0.00013 -0.04601 -0.04615 2.11525 A4 1.97236 -0.00131 0.00150 -0.00621 -0.00479 1.96757 A5 2.11713 0.00372 -0.00098 0.02231 0.02137 2.13850 A6 2.19370 -0.00241 -0.00052 -0.01609 -0.01658 2.17712 A7 1.97176 -0.00121 0.00173 -0.00478 -0.00313 1.96863 A8 2.16834 0.00029 0.00077 0.00328 0.00410 2.17244 A9 2.14308 0.00092 -0.00251 0.00149 -0.00097 2.14211 A10 1.92533 0.00535 -0.00338 0.01987 0.01648 1.94181 A11 2.20022 0.00214 0.00344 0.02403 0.02747 2.22768 A12 2.15764 -0.00750 -0.00005 -0.04390 -0.04395 2.11369 A13 1.63274 -0.00902 0.00325 -0.03210 -0.02871 1.60403 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 0.012495 0.000450 NO RMS Force 0.003933 0.000300 NO Maximum Displacement 0.044698 0.001800 NO RMS Displacement 0.014344 0.001200 NO Predicted change in Energy=-1.235739D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111949 -0.000000 0.038462 2 6 0 -0.021497 -0.000000 1.398028 3 6 0 1.320616 -0.000000 1.858241 4 6 0 2.227363 0.000000 0.841292 5 16 0 1.445554 0.000000 -0.691693 6 1 0 3.303242 0.000000 0.918117 7 1 0 1.610644 0.000000 2.900886 8 1 0 -0.893369 -0.000000 2.039261 9 1 0 -1.009385 -0.000000 -0.559783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362571 0.000000 3 C 2.315996 1.418825 0.000000 4 C 2.473241 2.316750 1.362489 0.000000 5 S 1.720158 2.553267 2.552994 1.720834 0.000000 6 H 3.526659 3.359198 2.194229 1.078618 2.458149 7 H 3.340777 2.218663 1.082231 2.149946 3.596370 8 H 2.147978 1.082285 2.221373 3.342768 3.595646 9 H 1.078559 2.192932 3.357938 3.526976 2.458481 6 7 8 9 6 H 0.000000 7 H 2.606964 0.000000 8 H 4.343790 2.648108 0.000000 9 H 4.558832 4.340597 2.601632 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236249 -0.007148 -0.000000 2 6 0 -0.709476 -1.263775 -0.000000 3 6 0 0.709349 -1.263526 0.000000 4 6 0 1.236992 -0.007353 0.000000 5 16 0 0.000000 1.188942 0.000000 6 1 0 2.279572 0.269132 0.000000 7 1 0 1.322047 -2.155616 0.000000 8 1 0 -1.326060 -2.153248 -0.000000 9 1 0 -2.279260 0.267475 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0491841 5.4425503 3.2470317 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 203.0101797364 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 1.97D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000160 Ang= -0.02 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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. 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) = -553.080869393 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0022 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 -0.002864105 -0.000000000 0.000517990 2 6 -0.004154380 -0.000000000 0.001111768 3 6 0.002132279 0.000000000 0.004089284 4 6 0.001732722 0.000000000 0.001852133 5 16 0.002116914 0.000000000 -0.005756424 6 1 -0.000245094 0.000000000 -0.001409346 7 1 -0.000964130 -0.000000000 -0.000094894 8 1 0.001141822 0.000000000 0.000848986 9 1 0.001103970 0.000000000 -0.001159496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005756424 RMS 0.001923136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160241 RMS 0.001313769 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.36D-03 DEPred=-1.24D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.2694D+00 3.2283D-01 Trust test= 1.10D+00 RLast= 1.08D-01 DXMaxT set to 7.55D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01945 0.02775 0.02941 Eigenvalues --- 0.03863 0.11689 0.16000 0.16019 0.16187 Eigenvalues --- 0.22011 0.27318 0.33715 0.34812 0.34813 Eigenvalues --- 0.34862 0.35261 0.38754 0.44154 0.52639 Eigenvalues --- 1.01818 RFO step: Lambda=-2.13683612D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.10365. Iteration 1 RMS(Cart)= 0.00710391 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 ClnCor: largest displacement from symmetrization is 5.95D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57489 0.00308 -0.00448 0.00665 0.00217 2.57706 R2 3.25063 0.00316 0.00170 0.00775 0.00946 3.26009 R3 2.03818 -0.00028 0.00011 -0.00037 -0.00026 2.03792 R4 2.68119 0.00269 0.00091 0.00887 0.00976 2.69095 R5 2.04522 -0.00042 0.00056 -0.00130 -0.00074 2.04448 R6 2.57473 0.00296 -0.00371 0.00619 0.00247 2.57720 R7 2.04512 -0.00035 0.00052 -0.00110 -0.00058 2.04454 R8 3.25191 0.00301 0.00164 0.00761 0.00926 3.26116 R9 2.03829 -0.00034 0.00007 -0.00056 -0.00050 2.03780 A1 1.94274 0.00099 0.00209 0.00176 0.00385 1.94659 A2 2.22520 0.00111 0.00269 0.00972 0.01241 2.23761 A3 2.11525 -0.00210 -0.00478 -0.01148 -0.01626 2.09898 A4 1.96757 -0.00048 -0.00050 -0.00080 -0.00131 1.96625 A5 2.13850 0.00163 0.00221 0.00868 0.01090 2.14940 A6 2.17712 -0.00115 -0.00172 -0.00787 -0.00959 2.16753 A7 1.96863 -0.00072 -0.00032 -0.00195 -0.00229 1.96635 A8 2.17244 -0.00057 0.00043 -0.00371 -0.00328 2.16916 A9 2.14211 0.00128 -0.00010 0.00566 0.00556 2.14768 A10 1.94181 0.00121 0.00171 0.00264 0.00435 1.94616 A11 2.22768 0.00081 0.00285 0.00807 0.01092 2.23860 A12 2.11369 -0.00202 -0.00456 -0.01071 -0.01527 2.09842 A13 1.60403 -0.00100 -0.00298 -0.00165 -0.00460 1.59943 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 0.003160 0.000450 NO RMS Force 0.001314 0.000300 NO Maximum Displacement 0.021962 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-1.217173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113715 -0.000000 0.039577 2 6 0 -0.025819 -0.000000 1.400462 3 6 0 1.320892 0.000000 1.863189 4 6 0 2.226817 0.000000 0.843755 5 16 0 1.446914 0.000000 -0.695694 6 1 0 3.303316 0.000000 0.907022 7 1 0 1.606769 0.000000 2.906660 8 1 0 -0.891594 -0.000000 2.049247 9 1 0 -1.002362 -0.000000 -0.571405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363720 0.000000 3 C 2.320271 1.423990 0.000000 4 C 2.474832 2.320408 1.363798 0.000000 5 S 1.725163 2.561799 2.561984 1.725732 0.000000 6 H 3.525416 3.365505 2.200967 1.078356 2.452535 7 H 3.343685 2.221256 1.081924 2.154075 3.605900 8 H 2.154964 1.081891 2.220295 3.343306 3.606012 9 H 1.078421 2.200430 3.365227 3.525659 2.452427 6 7 8 9 6 H 0.000000 7 H 2.622370 0.000000 8 H 4.347636 2.641396 0.000000 9 H 4.552428 4.347931 2.622992 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237272 -0.009086 0.000000 2 6 0 -0.712202 -1.267670 0.000000 3 6 0 0.711788 -1.267982 -0.000000 4 6 0 1.237559 -0.009606 -0.000000 5 16 0 0.000000 1.193140 -0.000000 6 1 0 2.276260 0.280141 -0.000000 7 1 0 1.321032 -2.162064 -0.000000 8 1 0 -1.320364 -2.162447 0.000000 9 1 0 -2.276168 0.280200 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0379125 5.4043637 3.2315809 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.5794338012 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 1.99D-05 NBF= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000017 Ang= -0.00 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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. 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) = -553.081008177 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0023 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 -0.001323924 -0.000000000 0.000041693 2 6 -0.000276471 -0.000000000 0.000372888 3 6 0.000342182 0.000000000 0.000333564 4 6 0.000756972 0.000000000 0.000557511 5 16 0.000550428 0.000000000 -0.001120399 6 1 -0.000088349 -0.000000000 -0.000133059 7 1 -0.000563426 -0.000000000 -0.000102383 8 1 0.000387419 0.000000000 0.000132332 9 1 0.000215170 0.000000000 -0.000082147 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323924 RMS 0.000439466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009483 RMS 0.000293600 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.39D-04 DEPred=-1.22D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 1.2694D+00 1.1094D-01 Trust test= 1.14D+00 RLast= 3.70D-02 DXMaxT set to 7.55D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01947 0.02745 0.02911 Eigenvalues --- 0.03867 0.10263 0.16000 0.16021 0.16156 Eigenvalues --- 0.22010 0.29154 0.33394 0.34813 0.34814 Eigenvalues --- 0.34907 0.35328 0.38763 0.45240 0.48596 Eigenvalues --- 1.01801 RFO step: Lambda=-8.11664797D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.18789. Iteration 1 RMS(Cart)= 0.00203035 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 8.09D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57706 0.00046 0.00041 -0.00029 0.00012 2.57718 R2 3.26009 0.00101 0.00178 0.00166 0.00344 3.26352 R3 2.03792 -0.00013 -0.00005 -0.00035 -0.00040 2.03752 R4 2.69095 0.00005 0.00183 -0.00105 0.00078 2.69173 R5 2.04448 -0.00023 -0.00014 -0.00057 -0.00071 2.04377 R6 2.57720 0.00041 0.00046 -0.00039 0.00008 2.57728 R7 2.04454 -0.00025 -0.00011 -0.00066 -0.00077 2.04377 R8 3.26116 0.00080 0.00174 0.00144 0.00318 3.26434 R9 2.03780 -0.00010 -0.00009 -0.00020 -0.00029 2.03750 A1 1.94659 -0.00020 0.00072 -0.00134 -0.00061 1.94598 A2 2.23761 0.00029 0.00233 0.00088 0.00321 2.24082 A3 2.09898 -0.00009 -0.00306 0.00046 -0.00260 2.09639 A4 1.96625 0.00017 -0.00025 0.00095 0.00070 1.96695 A5 2.14940 0.00026 0.00205 0.00090 0.00295 2.15235 A6 2.16753 -0.00043 -0.00180 -0.00185 -0.00365 2.16389 A7 1.96635 0.00019 -0.00043 0.00112 0.00069 1.96704 A8 2.16916 -0.00062 -0.00062 -0.00345 -0.00406 2.16510 A9 2.14768 0.00043 0.00105 0.00233 0.00338 2.15105 A10 1.94616 -0.00013 0.00082 -0.00133 -0.00051 1.94565 A11 2.23860 0.00019 0.00205 0.00060 0.00265 2.24125 A12 2.09842 -0.00007 -0.00287 0.00073 -0.00214 2.09629 A13 1.59943 -0.00003 -0.00086 0.00060 -0.00026 1.59917 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 0.001009 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.007523 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-7.567926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114945 -0.000000 0.039632 2 6 0 -0.025975 -0.000000 1.400510 3 6 0 1.321169 0.000000 1.863254 4 6 0 2.227732 0.000000 0.844334 5 16 0 1.447203 0.000000 -0.696684 6 1 0 3.304203 0.000000 0.905387 7 1 0 1.602788 0.000000 2.907462 8 1 0 -0.889020 -0.000000 2.052299 9 1 0 -1.001936 -0.000000 -0.573382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363783 0.000000 3 C 2.321210 1.424405 0.000000 4 C 2.477030 2.321320 1.363838 0.000000 5 S 1.726982 2.562904 2.563038 1.727414 0.000000 6 H 3.527053 3.366783 2.202256 1.078201 2.452566 7 H 3.342911 2.218958 1.081517 2.155702 3.607502 8 H 2.156391 1.081516 2.218259 3.342652 3.607610 9 H 1.078211 2.201987 3.366602 3.527133 2.452241 6 7 8 9 6 H 0.000000 7 H 2.627378 0.000000 8 H 4.347244 2.634466 0.000000 9 H 4.552975 4.347511 2.628108 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238408 -0.009761 0.000000 2 6 0 -0.712365 -1.268006 0.000000 3 6 0 0.712040 -1.268240 -0.000000 4 6 0 1.238622 -0.010161 -0.000000 5 16 0 0.000000 1.193906 -0.000000 6 1 0 2.276587 0.281638 -0.000000 7 1 0 1.317467 -2.164420 -0.000000 8 1 0 -1.316999 -2.164719 0.000000 9 1 0 -2.276389 0.282018 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0306976 5.3986585 3.2283747 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4834407512 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000003 Ang= -0.00 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -553.081016923 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0023 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 -0.000349715 -0.000000000 -0.000065189 2 6 0.000197807 0.000000000 0.000136855 3 6 0.000005373 0.000000000 -0.000129272 4 6 0.000147186 0.000000000 -0.000024438 5 16 0.000182993 0.000000000 -0.000129282 6 1 -0.000002067 -0.000000000 0.000061332 7 1 -0.000141381 -0.000000000 0.000075922 8 1 -0.000012974 -0.000000000 0.000038289 9 1 -0.000027222 -0.000000000 0.000035783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349715 RMS 0.000106594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280062 RMS 0.000078183 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -8.75D-06 DEPred=-7.57D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.2694D+00 3.0610D-02 Trust test= 1.16D+00 RLast= 1.02D-02 DXMaxT set to 7.55D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01765 0.01765 0.01947 0.02740 0.02905 Eigenvalues --- 0.03869 0.10235 0.14913 0.16001 0.16037 Eigenvalues --- 0.22010 0.28566 0.31615 0.34812 0.34814 Eigenvalues --- 0.34974 0.35513 0.38728 0.44681 0.48973 Eigenvalues --- 1.01740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.02664191D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15847 -0.15847 Iteration 1 RMS(Cart)= 0.00055393 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.86D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57718 0.00009 0.00002 0.00021 0.00023 2.57740 R2 3.26352 0.00028 0.00054 0.00027 0.00081 3.26434 R3 2.03752 0.00000 -0.00006 0.00004 -0.00003 2.03750 R4 2.69173 -0.00012 0.00012 -0.00045 -0.00033 2.69141 R5 2.04377 0.00003 -0.00011 0.00019 0.00008 2.04384 R6 2.57728 0.00006 0.00001 0.00009 0.00010 2.57738 R7 2.04377 0.00004 -0.00012 0.00021 0.00008 2.04386 R8 3.26434 0.00012 0.00050 0.00011 0.00061 3.26495 R9 2.03750 0.00000 -0.00005 0.00002 -0.00002 2.03748 A1 1.94598 -0.00012 -0.00010 -0.00035 -0.00045 1.94553 A2 2.24082 0.00001 0.00051 -0.00035 0.00016 2.24098 A3 2.09639 0.00011 -0.00041 0.00070 0.00029 2.09668 A4 1.96695 0.00008 0.00011 0.00022 0.00033 1.96728 A5 2.15235 -0.00001 0.00047 -0.00024 0.00023 2.15257 A6 2.16389 -0.00006 -0.00058 0.00002 -0.00056 2.16333 A7 1.96704 0.00009 0.00011 0.00020 0.00031 1.96735 A8 2.16510 -0.00020 -0.00064 -0.00080 -0.00144 2.16365 A9 2.15105 0.00011 0.00053 0.00060 0.00113 2.15219 A10 1.94565 -0.00007 -0.00008 -0.00025 -0.00033 1.94532 A11 2.24125 -0.00003 0.00042 -0.00047 -0.00005 2.24120 A12 2.09629 0.00010 -0.00034 0.00072 0.00038 2.09667 A13 1.59917 0.00002 -0.00004 0.00018 0.00014 1.59930 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 0.000280 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-5.133230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115252 -0.000000 0.039468 2 6 0 -0.025697 -0.000000 1.400426 3 6 0 1.321326 0.000000 1.862990 4 6 0 2.228149 0.000000 0.844229 5 16 0 1.447304 0.000000 -0.696993 6 1 0 3.304590 0.000000 0.905571 7 1 0 1.601544 0.000000 2.907621 8 1 0 -0.888350 -0.000000 2.052802 9 1 0 -1.002396 -0.000000 -0.573302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321420 1.424232 0.000000 4 C 2.477735 2.321460 1.363892 0.000000 5 S 1.727413 2.562986 2.563081 1.727740 0.000000 6 H 3.527812 3.366853 2.202269 1.078188 2.453105 7 H 3.342708 2.218006 1.081562 2.156437 3.607912 8 H 2.156663 1.081556 2.217814 3.342635 3.607859 9 H 1.078198 2.202168 3.366779 3.527862 2.452820 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347055 2.632544 0.000000 9 H 4.553811 4.347106 2.628579 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238786 -0.009861 0.000000 2 6 0 -0.712205 -1.268011 0.000000 3 6 0 0.712027 -1.268161 -0.000000 4 6 0 1.238948 -0.010164 -0.000000 5 16 0 0.000000 1.194034 0.000000 6 1 0 2.276988 0.281319 -0.000000 7 1 0 1.316237 -2.165215 -0.000000 8 1 0 -1.316307 -2.165131 0.000000 9 1 0 -2.276823 0.281671 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0285630 5.3979541 3.2277779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4635881800 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000003 Ang= -0.00 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -553.081017508 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0023 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 -0.000096449 -0.000000000 0.000048997 2 6 0.000058988 0.000000000 -0.000009252 3 6 0.000021964 0.000000000 -0.000061819 4 6 -0.000038028 -0.000000000 -0.000043315 5 16 0.000103098 0.000000000 0.000011797 6 1 0.000002594 0.000000000 0.000026008 7 1 -0.000017412 -0.000000000 0.000016522 8 1 -0.000020299 -0.000000000 -0.000006059 9 1 -0.000014455 -0.000000000 0.000017121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103098 RMS 0.000036451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093130 RMS 0.000022818 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -5.85D-07 DEPred=-5.13D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.40D-03 DXMaxT set to 7.55D-01 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.01765 0.01765 0.01946 0.02740 0.02905 Eigenvalues --- 0.03869 0.10369 0.13060 0.16001 0.16078 Eigenvalues --- 0.21999 0.27678 0.29945 0.34812 0.34814 Eigenvalues --- 0.35019 0.35470 0.38723 0.45122 0.51152 Eigenvalues --- 1.01071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-5.21573897D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28696 -0.33001 0.04305 Iteration 1 RMS(Cart)= 0.00012783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57740 -0.00004 0.00006 -0.00013 -0.00007 2.57733 R2 3.26434 0.00009 0.00009 0.00012 0.00021 3.26454 R3 2.03750 0.00000 0.00001 -0.00001 -0.00000 2.03750 R4 2.69141 -0.00003 -0.00013 0.00003 -0.00010 2.69131 R5 2.04384 0.00001 0.00005 -0.00002 0.00004 2.04388 R6 2.57738 -0.00003 0.00003 -0.00010 -0.00007 2.57731 R7 2.04386 0.00001 0.00006 -0.00003 0.00003 2.04389 R8 3.26495 -0.00004 0.00004 0.00000 0.00004 3.26500 R9 2.03748 0.00000 0.00001 0.00000 0.00001 2.03749 A1 1.94553 -0.00003 -0.00010 0.00000 -0.00010 1.94543 A2 2.24098 -0.00001 -0.00009 -0.00001 -0.00011 2.24087 A3 2.09668 0.00004 0.00020 0.00001 0.00020 2.09688 A4 1.96728 0.00001 0.00007 0.00001 0.00008 1.96736 A5 2.15257 -0.00002 -0.00006 -0.00008 -0.00014 2.15243 A6 2.16333 0.00001 -0.00000 0.00007 0.00006 2.16339 A7 1.96735 0.00002 0.00006 0.00000 0.00006 1.96741 A8 2.16365 -0.00003 -0.00024 -0.00001 -0.00025 2.16341 A9 2.15219 0.00001 0.00018 0.00001 0.00019 2.15237 A10 1.94532 0.00000 -0.00007 0.00004 -0.00004 1.94528 A11 2.24120 -0.00003 -0.00013 -0.00004 -0.00017 2.24103 A12 2.09667 0.00003 0.00020 0.00001 0.00021 2.09687 A13 1.59930 -0.00001 0.00005 -0.00005 -0.00000 1.59930 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 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.002732D-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) 1.7274 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0782 -DE/DX = 0.0 ! ! 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) 1.7277 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0782 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.4705 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.3985 -DE/DX = 0.0 ! ! A3 A(5,1,9) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3334 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9495 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.7207 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.9682 -DE/DX = 0.0 ! ! A9 A(4,3,7) 123.3111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.4584 -DE/DX = 0.0 ! ! A11 A(3,4,6) 128.4115 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1301 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.6333 -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 -0.115252 -0.000000 0.039468 2 6 0 -0.025697 -0.000000 1.400426 3 6 0 1.321326 0.000000 1.862990 4 6 0 2.228149 0.000000 0.844229 5 16 0 1.447304 0.000000 -0.696993 6 1 0 3.304590 0.000000 0.905571 7 1 0 1.601544 0.000000 2.907621 8 1 0 -0.888350 -0.000000 2.052802 9 1 0 -1.002396 -0.000000 -0.573302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321420 1.424232 0.000000 4 C 2.477735 2.321460 1.363892 0.000000 5 S 1.727413 2.562986 2.563081 1.727740 0.000000 6 H 3.527812 3.366853 2.202269 1.078188 2.453105 7 H 3.342708 2.218006 1.081562 2.156437 3.607912 8 H 2.156663 1.081556 2.217814 3.342635 3.607859 9 H 1.078198 2.202168 3.366779 3.527862 2.452820 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347055 2.632544 0.000000 9 H 4.553811 4.347106 2.628579 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238786 -0.009861 0.000000 2 6 0 -0.712205 -1.268011 0.000000 3 6 0 0.712027 -1.268161 -0.000000 4 6 0 1.238948 -0.010164 -0.000000 5 16 0 0.000000 1.194034 -0.000000 6 1 0 2.276988 0.281319 -0.000000 7 1 0 1.316237 -2.165215 -0.000000 8 1 0 -1.316307 -2.165131 0.000000 9 1 0 -2.276823 0.281671 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0285630 5.3979541 3.2277779 ********************************************************************** 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") 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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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 -- -88.87937 -10.19994 -10.19992 -10.17904 -10.17859 Alpha occ. eigenvalues -- -7.96473 -5.92760 -5.92396 -5.92107 -0.88507 Alpha occ. eigenvalues -- -0.73917 -0.73020 -0.57060 -0.55799 -0.52160 Alpha occ. eigenvalues -- -0.42058 -0.40116 -0.39294 -0.38495 -0.34946 Alpha occ. eigenvalues -- -0.25773 -0.24519 Alpha virt. eigenvalues -- -0.02479 0.00537 0.00625 0.02750 0.03125 Alpha virt. eigenvalues -- 0.03803 0.03967 0.05172 0.06166 0.06394 Alpha virt. eigenvalues -- 0.08537 0.08933 0.09875 0.10116 0.11880 Alpha virt. eigenvalues -- 0.13876 0.13995 0.14046 0.15297 0.15998 Alpha virt. eigenvalues -- 0.16589 0.16963 0.19893 0.20076 0.20783 Alpha virt. eigenvalues -- 0.22017 0.22156 0.23379 0.26424 0.30837 Alpha virt. eigenvalues -- 0.31356 0.36035 0.36993 0.39080 0.39145 Alpha virt. eigenvalues -- 0.41986 0.42994 0.44163 0.49898 0.50276 Alpha virt. eigenvalues -- 0.51686 0.51788 0.54047 0.57154 0.60646 Alpha virt. eigenvalues -- 0.61656 0.62388 0.63790 0.64648 0.64734 Alpha virt. eigenvalues -- 0.70178 0.71466 0.71681 0.73635 0.75137 Alpha virt. eigenvalues -- 0.77958 0.79997 0.80316 0.82055 0.83683 Alpha virt. eigenvalues -- 0.86602 0.91889 0.91963 0.99069 1.00258 Alpha virt. eigenvalues -- 1.02452 1.09994 1.14162 1.18785 1.20510 Alpha virt. eigenvalues -- 1.25169 1.28445 1.34190 1.36874 1.41712 Alpha virt. eigenvalues -- 1.42689 1.43275 1.44585 1.45349 1.52144 Alpha virt. eigenvalues -- 1.64463 1.68599 1.79929 1.93541 1.95843 Alpha virt. eigenvalues -- 1.97810 1.98089 2.10694 2.14511 2.18189 Alpha virt. eigenvalues -- 2.23383 2.23623 2.28272 2.38366 2.42902 Alpha virt. eigenvalues -- 2.50992 2.56276 2.60226 2.68237 2.69154 Alpha virt. eigenvalues -- 2.71993 2.72905 2.77789 2.81033 2.82853 Alpha virt. eigenvalues -- 2.83292 2.93656 3.04344 3.08023 3.08572 Alpha virt. eigenvalues -- 3.11586 3.18403 3.19023 3.21712 3.23789 Alpha virt. eigenvalues -- 3.34169 3.37692 3.38024 3.40591 3.51879 Alpha virt. eigenvalues -- 3.56519 3.56523 3.57407 3.59291 3.63093 Alpha virt. eigenvalues -- 3.64098 3.65455 3.70266 3.77404 3.84034 Alpha virt. eigenvalues -- 3.90580 4.01829 4.03732 4.48960 4.61637 Alpha virt. eigenvalues -- 4.96626 8.02822 17.29800 17.61207 17.69880 Alpha virt. eigenvalues -- 23.63303 23.85713 24.02279 24.06249 189.18507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924280 0.493531 0.021623 -0.135751 0.270613 0.005727 2 C 0.493531 5.140488 0.214928 0.021644 0.008427 0.033126 3 C 0.021623 0.214928 5.140283 0.493505 0.008544 -0.065426 4 C -0.135751 0.021644 0.493505 4.924412 0.270571 0.426276 5 S 0.270613 0.008427 0.008544 0.270571 15.617055 -0.073294 6 H 0.005727 0.033126 -0.065426 0.426276 -0.073294 0.569653 7 H 0.026813 -0.084786 0.440106 -0.058827 0.011005 -0.005519 8 H -0.058790 0.440086 -0.084784 0.026804 0.011005 -0.000058 9 H 0.426266 -0.065425 0.033144 0.005718 -0.073312 -0.000273 7 8 9 1 C 0.026813 -0.058790 0.426266 2 C -0.084786 0.440086 -0.065425 3 C 0.440106 -0.084784 0.033144 4 C -0.058827 0.026804 0.005718 5 S 0.011005 0.011005 -0.073312 6 H -0.005519 -0.000058 -0.000273 7 H 0.582422 -0.002991 -0.000057 8 H -0.002991 0.582409 -0.005519 9 H -0.000057 -0.005519 0.569697 Mulliken charges: 1 1 C 0.025689 2 C -0.202020 3 C -0.201923 4 C 0.025648 5 S -0.050615 6 H 0.109788 7 H 0.091835 8 H 0.091837 9 H 0.109761 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135450 2 C -0.110183 3 C -0.110088 4 C 0.135436 5 S -0.050615 Electronic spatial extent (au): = 401.2085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5048 Z= -0.0000 Tot= 0.5048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7522 YY= -34.9325 ZZ= -40.7614 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0631 YY= 0.8829 ZZ= -4.9460 XY= -0.0006 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -4.7758 ZZZ= 0.0000 XYY= -0.0001 XXY= 2.1050 XXZ= -0.0000 XZZ= -0.0007 YZZ= 2.1077 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.1861 YYYY= -281.4252 ZZZZ= -53.5078 XXXY= 0.0024 XXXZ= 0.0000 YYYX= 0.0049 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -78.6819 XXZZ= -52.9134 YYZZ= -63.2030 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0015 N-N= 2.024635881800D+02 E-N=-1.711016231048D+03 KE= 5.518266872643D+02 Symmetry A' KE= 5.088626247537D+02 Symmetry A" KE= 4.296406251063D+01 B after Tr= -0.037706 0.000000 0.153555 Rot= 0.999988 0.000000 -0.004835 0.000000 Ang= -0.55 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=1.36390183 B2=1.42423242 B3=1.36389177 B4=1.72773974 B5=1.0781879 B6=1.08156167 B7=1.08155608 B8=1.07819772 A1=112.71711633 A2=112.72068761 A3=111.45839056 A4=128.41150285 A5=123.96818511 A6=123.33336776 A7=128.39850927 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\\0,1\C,-0.1152522747,0.,0.0394676794\C,-0.0256973919,0.,1.400426 2145\C,1.3213262079,0.,1.8629901668\C,2.2281485904,0.,0.8442291916\S,1 .44730367,0.,-0.6969929916\H,3.3045901091,0.,0.9055708375\H,1.60154421 15,0.,2.9076209676\H,-0.8883500593,0.,2.0528018234\H,-1.0023956132,0., -0.5733022709\\Version=ES64L-G16RevC.01\State=1-A'\HF=-553.0810175\RMS D=6.470e-09\RMSF=3.645e-05\Dipole=-0.0644627,0.,0.1878311\Quadrupole=2 .7712998,-3.6772401,0.9059403,0.,0.7264751,0.\PG=CS [SG(C4H4S1)]\\@ The archive entry for this job was punched. ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 6 minutes 35.2 seconds. Elapsed time: 0 days 0 hours 6 minutes 37.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 07:59:12 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-1704971/126954/Gau-72655.chk" --------------- C4H4S thiophene --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1152522747,0.,0.0394676794 C,0,-0.0256973919,0.,1.4004262145 C,0,1.3213262079,0.,1.8629901668 C,0,2.2281485904,0.,0.8442291916 S,0,1.44730367,0.,-0.6969929916 H,0,3.3045901091,0.,0.9055708375 H,0,1.6015442115,0.,2.9076209676 H,0,-0.8883500593,0.,2.0528018234 H,0,-1.0023956132,0.,-0.5733022709 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) 1.7274 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0782 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) 1.7277 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.4705 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 128.3985 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 120.1309 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.7171 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.3334 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 123.9495 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 112.7207 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.9682 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 123.3111 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.4584 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 128.4115 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.1301 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 91.6333 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 -0.115252 -0.000000 0.039468 2 6 0 -0.025697 -0.000000 1.400426 3 6 0 1.321326 0.000000 1.862990 4 6 0 2.228149 0.000000 0.844229 5 16 0 1.447304 0.000000 -0.696993 6 1 0 3.304590 0.000000 0.905571 7 1 0 1.601544 0.000000 2.907621 8 1 0 -0.888350 -0.000000 2.052802 9 1 0 -1.002396 -0.000000 -0.573302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363902 0.000000 3 C 2.321420 1.424232 0.000000 4 C 2.477735 2.321460 1.363892 0.000000 5 S 1.727413 2.562986 2.563081 1.727740 0.000000 6 H 3.527812 3.366853 2.202269 1.078188 2.453105 7 H 3.342708 2.218006 1.081562 2.156437 3.607912 8 H 2.156663 1.081556 2.217814 3.342635 3.607859 9 H 1.078198 2.202168 3.366779 3.527862 2.452820 6 7 8 9 6 H 0.000000 7 H 2.628416 0.000000 8 H 4.347055 2.632544 0.000000 9 H 4.553811 4.347106 2.628579 0.000000 Stoichiometry C4H4S Framework group CS[SG(C4H4S)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238786 -0.009861 -0.000000 2 6 0 -0.712205 -1.268011 -0.000000 3 6 0 0.712027 -1.268161 0.000000 4 6 0 1.238948 -0.010164 0.000000 5 16 0 -0.000000 1.194034 0.000000 6 1 0 2.276988 0.281319 0.000000 7 1 0 1.316237 -2.165215 0.000000 8 1 0 -1.316307 -2.165131 -0.000000 9 1 0 -2.276823 0.281671 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0285630 5.3979541 3.2277779 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 131 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 121 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 167 basis functions, 256 primitive gaussians, 177 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 202.4635881800 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 121 46 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 121 46 Initial guess from the checkpoint file: "/scratch/webmo-1704971/126954/Gau-72655.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 (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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') 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) = -553.081017508 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -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 0.69928696D+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 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 1.06D-14 3.33D-09 XBig12= 1.00D+02 6.99D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.06D-14 3.33D-09 XBig12= 3.06D+01 1.61D+00. 27 vectors produced by pass 2 Test12= 1.06D-14 3.33D-09 XBig12= 7.40D-01 1.90D-01. 27 vectors produced by pass 3 Test12= 1.06D-14 3.33D-09 XBig12= 8.68D-03 1.84D-02. 27 vectors produced by pass 4 Test12= 1.06D-14 3.33D-09 XBig12= 3.90D-05 1.12D-03. 24 vectors produced by pass 5 Test12= 1.06D-14 3.33D-09 XBig12= 5.53D-08 5.34D-05. 10 vectors produced by pass 6 Test12= 1.06D-14 3.33D-09 XBig12= 4.85D-11 1.33D-06. 3 vectors produced by pass 7 Test12= 1.06D-14 3.33D-09 XBig12= 3.86D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 172 with 30 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 (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") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (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 -- -88.87937 -10.19994 -10.19992 -10.17904 -10.17859 Alpha occ. eigenvalues -- -7.96473 -5.92760 -5.92396 -5.92107 -0.88507 Alpha occ. eigenvalues -- -0.73917 -0.73020 -0.57060 -0.55799 -0.52160 Alpha occ. eigenvalues -- -0.42058 -0.40116 -0.39294 -0.38495 -0.34946 Alpha occ. eigenvalues -- -0.25773 -0.24519 Alpha virt. eigenvalues -- -0.02479 0.00537 0.00625 0.02750 0.03125 Alpha virt. eigenvalues -- 0.03803 0.03967 0.05172 0.06166 0.06394 Alpha virt. eigenvalues -- 0.08537 0.08933 0.09875 0.10116 0.11880 Alpha virt. eigenvalues -- 0.13876 0.13995 0.14046 0.15297 0.15998 Alpha virt. eigenvalues -- 0.16589 0.16963 0.19893 0.20076 0.20783 Alpha virt. eigenvalues -- 0.22017 0.22156 0.23379 0.26424 0.30837 Alpha virt. eigenvalues -- 0.31356 0.36035 0.36993 0.39080 0.39145 Alpha virt. eigenvalues -- 0.41986 0.42994 0.44163 0.49898 0.50276 Alpha virt. eigenvalues -- 0.51686 0.51788 0.54047 0.57154 0.60646 Alpha virt. eigenvalues -- 0.61656 0.62388 0.63790 0.64648 0.64734 Alpha virt. eigenvalues -- 0.70178 0.71466 0.71681 0.73635 0.75137 Alpha virt. eigenvalues -- 0.77958 0.79997 0.80316 0.82055 0.83683 Alpha virt. eigenvalues -- 0.86602 0.91889 0.91963 0.99069 1.00258 Alpha virt. eigenvalues -- 1.02452 1.09994 1.14162 1.18785 1.20510 Alpha virt. eigenvalues -- 1.25169 1.28445 1.34190 1.36874 1.41712 Alpha virt. eigenvalues -- 1.42689 1.43275 1.44585 1.45349 1.52144 Alpha virt. eigenvalues -- 1.64463 1.68599 1.79929 1.93541 1.95843 Alpha virt. eigenvalues -- 1.97810 1.98089 2.10694 2.14511 2.18189 Alpha virt. eigenvalues -- 2.23383 2.23623 2.28272 2.38366 2.42902 Alpha virt. eigenvalues -- 2.50992 2.56276 2.60226 2.68237 2.69154 Alpha virt. eigenvalues -- 2.71993 2.72905 2.77789 2.81033 2.82853 Alpha virt. eigenvalues -- 2.83292 2.93656 3.04344 3.08023 3.08572 Alpha virt. eigenvalues -- 3.11586 3.18403 3.19023 3.21712 3.23789 Alpha virt. eigenvalues -- 3.34169 3.37692 3.38024 3.40591 3.51879 Alpha virt. eigenvalues -- 3.56519 3.56523 3.57407 3.59291 3.63093 Alpha virt. eigenvalues -- 3.64098 3.65455 3.70266 3.77404 3.84034 Alpha virt. eigenvalues -- 3.90580 4.01829 4.03732 4.48960 4.61637 Alpha virt. eigenvalues -- 4.96626 8.02821 17.29800 17.61207 17.69880 Alpha virt. eigenvalues -- 23.63303 23.85713 24.02279 24.06249 189.18507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924281 0.493531 0.021623 -0.135751 0.270613 0.005727 2 C 0.493531 5.140488 0.214928 0.021644 0.008427 0.033126 3 C 0.021623 0.214928 5.140282 0.493505 0.008544 -0.065426 4 C -0.135751 0.021644 0.493505 4.924412 0.270571 0.426276 5 S 0.270613 0.008427 0.008544 0.270571 15.617056 -0.073294 6 H 0.005727 0.033126 -0.065426 0.426276 -0.073294 0.569653 7 H 0.026813 -0.084786 0.440106 -0.058827 0.011005 -0.005519 8 H -0.058790 0.440086 -0.084784 0.026804 0.011005 -0.000058 9 H 0.426266 -0.065425 0.033144 0.005718 -0.073312 -0.000273 7 8 9 1 C 0.026813 -0.058790 0.426266 2 C -0.084786 0.440086 -0.065425 3 C 0.440106 -0.084784 0.033144 4 C -0.058827 0.026804 0.005718 5 S 0.011005 0.011005 -0.073312 6 H -0.005519 -0.000058 -0.000273 7 H 0.582422 -0.002991 -0.000057 8 H -0.002991 0.582409 -0.005519 9 H -0.000057 -0.005519 0.569697 Mulliken charges: 1 1 C 0.025688 2 C -0.202019 3 C -0.201923 4 C 0.025648 5 S -0.050615 6 H 0.109788 7 H 0.091835 8 H 0.091837 9 H 0.109761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135449 2 C -0.110182 3 C -0.110088 4 C 0.135436 5 S -0.050615 APT charges: 1 1 C -0.023115 2 C -0.108156 3 C -0.108026 4 C -0.023173 5 S -0.015704 6 H 0.078051 7 H 0.061035 8 H 0.061044 9 H 0.078045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054930 2 C -0.047112 3 C -0.046991 4 C 0.054877 5 S -0.015704 Electronic spatial extent (au): = 401.2085 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5048 Z= -0.0000 Tot= 0.5048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7522 YY= -34.9325 ZZ= -40.7614 XY= -0.0006 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0631 YY= 0.8829 ZZ= -4.9460 XY= -0.0006 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -4.7758 ZZZ= 0.0000 XYY= -0.0001 XXY= 2.1050 XXZ= 0.0000 XZZ= -0.0007 YZZ= 2.1077 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.1861 YYYY= -281.4252 ZZZZ= -53.5078 XXXY= 0.0024 XXXZ= -0.0000 YYYX= 0.0049 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -78.6819 XXZZ= -52.9134 YYZZ= -63.2030 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0015 N-N= 2.024635881800D+02 E-N=-1.711016235041D+03 KE= 5.518266888851D+02 Symmetry A' KE= 5.088626256700D+02 Symmetry A" KE= 4.296406321509D+01 Exact polarizability: 68.374 -0.001 75.384 0.000 0.000 42.615 Approx polarizability: 116.350 -0.005 132.963 0.000 0.000 65.872 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 --- -6.4581 -3.6901 -0.0039 -0.0030 -0.0028 3.2283 Low frequencies --- 460.3691 578.4253 613.6124 Diagonal vibrational polarizability: 0.3457365 1.2131639 7.0235013 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 -- 460.3691 578.4253 613.6124 Red. masses -- 4.7370 2.9948 9.7859 Frc consts -- 0.5915 0.5904 2.1709 IR Inten -- 0.7158 0.0000 0.2090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.34 -0.00 0.00 -0.19 0.18 -0.21 -0.00 2 6 0.00 0.00 -0.15 0.00 0.00 0.24 0.00 -0.29 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 -0.24 -0.00 -0.29 -0.00 4 6 0.00 0.00 0.34 0.00 0.00 0.19 -0.18 -0.21 0.00 5 16 -0.00 -0.00 -0.16 0.00 -0.00 0.00 -0.00 0.41 -0.00 6 1 -0.00 0.00 0.52 0.00 0.00 0.04 -0.12 -0.43 -0.00 7 1 0.00 0.00 -0.29 -0.00 0.00 -0.64 0.17 -0.18 -0.00 8 1 0.00 0.00 -0.29 0.00 0.00 0.64 -0.17 -0.18 0.00 9 1 -0.00 0.00 0.52 -0.00 0.00 -0.04 0.12 -0.43 -0.00 4 5 6 A" A" A' Frequencies -- 685.7235 720.6669 746.0988 Red. masses -- 1.2654 1.1091 7.1714 Frc consts -- 0.3506 0.3394 2.3521 IR Inten -- 0.0003 133.7861 0.4811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.07 0.00 0.00 -0.05 -0.16 -0.26 -0.00 2 6 0.00 -0.00 0.08 0.00 0.00 -0.05 -0.17 -0.28 -0.00 3 6 -0.00 -0.00 -0.08 0.00 -0.00 -0.05 -0.17 0.27 -0.00 4 6 -0.00 -0.00 -0.07 -0.00 -0.00 -0.05 -0.16 0.26 0.00 5 16 0.00 0.00 0.00 -0.00 0.00 0.01 0.25 0.00 -0.00 6 1 -0.00 0.00 0.68 -0.00 -0.00 0.52 -0.11 0.08 0.00 7 1 -0.00 -0.00 0.14 0.00 -0.00 0.48 0.14 0.49 0.00 8 1 0.00 -0.00 -0.14 -0.00 0.00 0.48 0.13 -0.49 0.00 9 1 -0.00 -0.00 -0.68 0.00 -0.00 0.52 -0.11 -0.08 0.00 7 8 9 A' A' A" Frequencies -- 834.1043 877.5278 877.7874 Red. masses -- 4.3065 4.2824 1.2405 Frc consts -- 1.7653 1.9429 0.5632 IR Inten -- 23.3716 1.2653 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.12 0.00 0.28 -0.02 0.00 -0.00 0.00 0.07 2 6 -0.03 0.05 -0.00 -0.16 -0.17 -0.00 0.00 0.00 -0.08 3 6 0.03 0.05 -0.00 -0.16 0.17 -0.00 0.00 -0.00 -0.08 4 6 0.35 -0.12 0.00 0.28 0.02 0.00 -0.00 -0.00 0.07 5 16 0.00 0.08 -0.00 -0.10 -0.00 0.00 0.00 -0.00 0.00 6 1 0.41 -0.29 -0.00 0.40 -0.37 -0.00 -0.00 0.00 -0.48 7 1 -0.28 -0.17 0.00 -0.21 0.13 0.00 0.00 -0.00 0.51 8 1 0.28 -0.17 0.00 -0.21 -0.13 0.00 0.00 0.00 0.51 9 1 -0.41 -0.29 -0.00 0.40 0.38 -0.00 -0.00 -0.00 -0.48 10 11 12 A" A' A' Frequencies -- 914.2376 1051.5801 1105.3797 Red. masses -- 1.3471 1.9766 1.0935 Frc consts -- 0.6634 1.2878 0.7872 IR Inten -- 0.0000 3.1296 3.6186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.07 -0.03 -0.00 -0.01 0.02 -0.00 2 6 0.00 0.00 0.12 0.18 0.09 0.00 0.01 -0.05 0.00 3 6 0.00 -0.00 -0.12 -0.18 0.09 -0.00 -0.02 -0.05 -0.00 4 6 -0.00 -0.00 0.05 -0.07 -0.03 -0.00 0.02 0.02 0.00 5 16 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 6 1 -0.00 0.00 -0.24 0.03 -0.42 -0.00 -0.11 0.50 -0.00 7 1 0.00 -0.00 0.65 -0.52 -0.13 0.00 -0.41 -0.32 0.00 8 1 0.00 0.00 -0.65 0.52 -0.13 -0.00 0.38 -0.31 -0.00 9 1 -0.00 -0.00 0.24 -0.03 -0.42 0.00 0.11 0.45 0.00 13 14 15 A' A' A' Frequencies -- 1106.0007 1283.2628 1395.0965 Red. masses -- 1.1603 1.3854 2.3368 Frc consts -- 0.8362 1.3442 2.6797 IR Inten -- 4.0213 10.9726 1.1317 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 0.04 0.11 0.00 -0.00 0.20 0.00 2 6 0.04 -0.02 -0.00 -0.06 -0.01 -0.00 -0.08 -0.11 0.00 3 6 0.03 0.02 0.00 -0.06 0.01 -0.00 0.08 -0.11 -0.00 4 6 -0.05 -0.05 -0.00 0.04 -0.11 0.00 0.00 0.20 0.00 5 16 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 6 1 0.08 -0.54 0.00 -0.11 0.42 -0.00 0.22 -0.51 -0.00 7 1 0.33 0.22 -0.00 0.43 0.34 -0.00 -0.17 -0.31 0.00 8 1 0.37 -0.24 0.00 0.43 -0.34 0.00 0.17 -0.31 0.00 9 1 0.09 0.58 -0.00 -0.11 -0.42 -0.00 -0.22 -0.51 -0.00 16 17 18 A' A' A' Frequencies -- 1438.6516 1549.5903 3194.8209 Red. masses -- 4.5586 4.3630 1.0880 Frc consts -- 5.5590 6.1727 6.5428 IR Inten -- 8.4316 0.1231 3.4181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.12 -0.00 -0.07 0.23 0.00 -0.01 0.00 0.00 2 6 0.31 -0.17 -0.00 0.13 -0.28 -0.00 0.03 0.05 -0.00 3 6 -0.31 -0.17 0.00 0.13 0.28 -0.00 0.03 -0.05 -0.00 4 6 0.13 0.12 0.00 -0.07 -0.23 -0.00 -0.01 -0.00 -0.00 5 16 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 1 0.15 0.16 0.00 -0.20 0.11 -0.00 0.11 0.03 -0.00 7 1 0.43 0.33 -0.00 -0.53 -0.13 0.00 -0.39 0.58 0.00 8 1 -0.43 0.33 0.00 -0.53 0.13 0.00 -0.38 -0.58 0.00 9 1 -0.15 0.16 0.00 -0.20 -0.11 -0.00 0.11 -0.03 -0.00 19 20 21 A' A' A' Frequencies -- 3207.7216 3245.2800 3247.6550 Red. masses -- 1.0938 1.0946 1.0990 Frc consts -- 6.6311 6.7920 6.8292 IR Inten -- 3.8409 0.0397 1.1758 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.06 0.02 0.00 0.06 -0.02 0.00 2 6 -0.04 -0.05 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 3 6 0.04 -0.05 -0.00 -0.00 0.01 0.00 -0.01 0.02 -0.00 4 6 -0.01 -0.00 -0.00 -0.06 -0.02 0.00 -0.06 -0.02 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.16 0.04 -0.00 0.65 0.18 -0.00 0.67 0.19 -0.00 7 1 -0.38 0.57 0.00 0.06 -0.09 -0.00 0.09 -0.14 -0.00 8 1 0.39 0.57 -0.00 0.06 0.10 0.00 -0.09 -0.13 0.00 9 1 -0.16 0.04 -0.00 0.68 -0.19 -0.00 -0.64 0.18 -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 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 -- 224.790065 334.338005 559.128070 X -0.000124 1.000000 0.000000 Y 1.000000 0.000124 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38531 0.25906 0.15491 Rotational constants (GHZ): 8.02856 5.39795 3.22778 Zero-point vibrational energy 174257.6 (Joules/Mol) 41.64856 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 662.37 832.22 882.85 986.60 1036.88 (Kelvin) 1073.47 1200.09 1262.57 1262.94 1315.38 1512.99 1590.39 1591.29 1846.33 2007.23 2069.90 2229.51 4596.63 4615.20 4669.23 4672.65 Zero-point correction= 0.066371 (Hartree/Particle) Thermal correction to Energy= 0.070449 Thermal correction to Enthalpy= 0.071393 Thermal correction to Gibbs Free Energy= 0.039144 Sum of electronic and zero-point Energies= -553.014646 Sum of electronic and thermal Energies= -553.010569 Sum of electronic and thermal Enthalpies= -553.009624 Sum of electronic and thermal Free Energies= -553.041873 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 44.207 15.205 67.873 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.198 Rotational 0.889 2.981 25.244 Vibrational 42.430 9.243 3.431 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 0.988322D-18 -18.005102 -41.458279 Total V=0 0.333816D+13 12.523507 28.836441 Vib (Bot) 0.445058D-30 -30.351583 -69.887103 Vib (Bot) 1 0.369347D+00 -0.432566 -0.996019 Vib (Bot) 2 0.263858D+00 -0.578630 -1.332344 Vib (Bot) 3 0.239932D+00 -0.619912 -1.427399 Vib (V=0) 0.150323D+01 0.177026 0.407616 Vib (V=0) 1 0.112162D+01 0.049847 0.114778 Vib (V=0) 2 0.106535D+01 0.027492 0.063304 Vib (V=0) 3 0.105459D+01 0.023083 0.053150 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302621D+08 7.480899 17.225406 Rotational 0.733808D+05 4.865583 11.203418 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096527 -0.000000000 0.000049078 2 6 0.000059108 0.000000000 -0.000009163 3 6 0.000021889 0.000000000 -0.000061883 4 6 -0.000038048 -0.000000000 -0.000043133 5 16 0.000103153 0.000000000 0.000011710 6 1 0.000002595 -0.000000000 0.000025994 7 1 -0.000017437 -0.000000000 0.000016418 8 1 -0.000020247 -0.000000000 -0.000006110 9 1 -0.000014487 -0.000000000 0.000017088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103153 RMS 0.000036466 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000093205 RMS 0.000022833 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 --- 0.05295 0.09246 0.09460 0.10807 0.10984 Eigenvalues --- 0.17138 0.20670 0.23370 0.27227 0.36161 Eigenvalues --- 0.36363 0.36965 0.37016 0.40488 0.45096 Eigenvalues --- 0.49785 Angle between quadratic step and forces= 24.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014484 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57740 -0.00004 0.00000 -0.00009 -0.00009 2.57731 R2 3.26434 0.00009 0.00000 0.00045 0.00045 3.26479 R3 2.03750 0.00000 0.00000 -0.00000 -0.00000 2.03750 R4 2.69141 -0.00003 0.00000 -0.00008 -0.00008 2.69133 R5 2.04384 0.00001 0.00000 0.00004 0.00004 2.04389 R6 2.57738 -0.00003 0.00000 -0.00007 -0.00007 2.57731 R7 2.04386 0.00001 0.00000 0.00003 0.00003 2.04389 R8 3.26495 -0.00004 0.00000 -0.00017 -0.00017 3.26479 R9 2.03748 0.00000 0.00000 0.00002 0.00002 2.03750 A1 1.94553 -0.00003 0.00000 -0.00015 -0.00015 1.94537 A2 2.24098 -0.00001 0.00000 -0.00007 -0.00007 2.24090 A3 2.09668 0.00004 0.00000 0.00023 0.00023 2.09691 A4 1.96728 0.00001 0.00000 0.00009 0.00009 1.96738 A5 2.15257 -0.00002 0.00000 -0.00021 -0.00021 2.15236 A6 2.16333 0.00001 0.00000 0.00012 0.00012 2.16345 A7 1.96735 0.00002 0.00000 0.00003 0.00003 1.96738 A8 2.16365 -0.00003 0.00000 -0.00021 -0.00021 2.16345 A9 2.15219 0.00001 0.00000 0.00018 0.00018 2.15236 A10 1.94532 0.00000 0.00000 0.00006 0.00006 1.94537 A11 2.24120 -0.00003 0.00000 -0.00030 -0.00030 2.24090 A12 2.09667 0.00003 0.00000 0.00024 0.00024 2.09691 A13 1.59930 -0.00001 0.00000 -0.00002 -0.00003 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 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000411 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.080161D-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) 1.7274 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.0782 -DE/DX = 0.0 ! ! 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) 1.7277 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0782 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.4705 -DE/DX = 0.0 ! ! A2 A(2,1,9) 128.3985 -DE/DX = 0.0 ! ! A3 A(5,1,9) 120.1309 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.7171 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.3334 -DE/DX = 0.0 ! ! A6 A(3,2,8) 123.9495 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.7207 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.9682 -DE/DX = 0.0 ! ! A9 A(4,3,7) 123.3111 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.4584 -DE/DX = 0.0 ! ! A11 A(3,4,6) 128.4115 -DE/DX = 0.0 ! ! A12 A(5,4,6) 120.1301 -DE/DX = 0.0 ! ! A13 A(1,5,4) 91.6333 -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 0.198590D+00 0.504766D+00 0.168372D+01 x -0.644634D-01 -0.163850D+00 -0.546544D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.187836D+00 0.477433D+00 0.159254D+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 0.621243D+02 0.920587D+01 0.102429D+02 aniso 0.298876D+02 0.442888D+01 0.492780D+01 xx 0.691125D+02 0.102414D+02 0.113951D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426145D+02 0.631482D+01 0.702619D+01 zx -0.215136D+01 -0.318798D+00 -0.354711D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.746459D+02 0.110614D+02 0.123074D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.18179146 -0.00000000 0.14124188 6 0.81311111 -0.00000000 2.51888029 6 3.50452028 0.00000000 2.51938097 6 4.50044823 0.00000000 0.14219250 16 2.15935972 0.00000000 -2.13360082 1 6.46210408 0.00000000 -0.40847109 1 4.64617328 0.00000000 4.21466062 1 -0.32861434 -0.00000000 4.21409841 1 -2.14335081 -0.00000000 -0.40983398 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.198590D+00 0.504766D+00 0.168372D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.198590D+00 0.504766D+00 0.168372D+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 0.621243D+02 0.920587D+01 0.102429D+02 aniso 0.298876D+02 0.442888D+01 0.492780D+01 xx 0.683745D+02 0.101321D+02 0.112734D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.426145D+02 0.631482D+01 0.702619D+01 zx 0.916033D-03 0.135742D-03 0.151033D-03 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.753839D+02 0.111707D+02 0.124291D+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\\0,1\C,-0.1152522747,0.,0.0394676794\C,- 0.0256973919,0.,1.4004262145\C,1.3213262079,0.,1.8629901668\C,2.228148 5904,0.,0.8442291916\S,1.44730367,0.,-0.6969929916\H,3.3045901091,0.,0 .9055708375\H,1.6015442115,0.,2.9076209676\H,-0.8883500593,0.,2.052801 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0.15056101,0.,0.15253538\\0.00009653,0.,-0.00004908,-0.00005911,0.,0.0 0000916,-0.00002189,0.,0.00006188,0.00003805,0.,0.00004313,-0.00010315 ,0.,-0.00001171,-0.00000259,0.,-0.00002599,0.00001744,0.,-0.00001642,0 .00002025,0.,0.00000611,0.00001449,0.,-0.00001709\\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 4 minutes 36.7 seconds. Elapsed time: 0 days 0 hours 4 minutes 37.8 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 3 08:03:50 2024.