Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395283/Gau-3276677.inp" -scrdir="/scratch/webmo-1704971/395283/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3276678. 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 24-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ---------------------- C2H6S dimethyl suflide ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C S 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.79 B2 1.79 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 -60. D6 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.79 estimate D2E/DX2 ! ! R6 R(3,4) 1.09 estimate D2E/DX2 ! ! R7 R(3,5) 1.09 estimate D2E/DX2 ! ! R8 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D6 D(1,2,3,6) 60.0 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= 37 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 16 0 0.000000 0.000000 1.790000 3 6 0 1.687628 0.000000 2.386667 4 1 0 1.687628 0.000000 3.476667 5 1 0 2.201459 -0.889981 2.023333 6 1 0 2.201459 0.889981 2.023333 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.790000 0.000000 3 C 2.923058 1.790000 0.000000 4 H 3.864622 2.385987 1.090000 0.000000 5 H 3.119674 2.385987 1.090000 1.779963 0.000000 6 H 3.119674 2.385987 1.090000 1.779963 1.779963 7 H 1.090000 2.385987 3.864622 4.703020 4.112842 8 H 1.090000 2.385987 3.119674 4.112842 3.422358 9 H 1.090000 2.385987 3.119674 4.112842 2.923058 6 7 8 9 6 H 0.000000 7 H 4.112842 0.000000 8 H 2.923058 1.779963 0.000000 9 H 3.422358 1.779963 1.779963 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.461529 -0.449314 2 16 0 -0.000000 0.000000 0.584143 3 6 0 -0.000000 -1.461529 -0.449314 4 1 0 0.000000 -2.351510 0.179997 5 1 0 -0.889981 -1.461529 -1.078626 6 1 0 0.889981 -1.461529 -1.078626 7 1 0 0.000000 2.351510 0.179997 8 1 0 0.889981 1.461529 -1.078626 9 1 0 -0.889981 1.461529 -1.078626 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5447730 6.8096133 5.5361821 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.8434411076 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.19D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.065933861 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.83221 -10.19421 -10.19420 -7.91884 -5.88322 Alpha occ. eigenvalues -- -5.87898 -5.87226 -0.80330 -0.71692 -0.59759 Alpha occ. eigenvalues -- -0.44842 -0.44411 -0.43135 -0.41698 -0.38808 Alpha occ. eigenvalues -- -0.29944 -0.21758 Alpha virt. eigenvalues -- 0.00182 0.01141 0.03214 0.04142 0.04755 Alpha virt. eigenvalues -- 0.06439 0.07207 0.07348 0.07693 0.09194 Alpha virt. eigenvalues -- 0.10279 0.10821 0.12165 0.13642 0.13962 Alpha virt. eigenvalues -- 0.15842 0.17694 0.19396 0.24311 0.25897 Alpha virt. eigenvalues -- 0.32004 0.32506 0.33405 0.34818 0.36753 Alpha virt. eigenvalues -- 0.37548 0.44016 0.45250 0.46933 0.48769 Alpha virt. eigenvalues -- 0.49068 0.49308 0.52353 0.57010 0.58213 Alpha virt. eigenvalues -- 0.59290 0.60389 0.64111 0.72077 0.73324 Alpha virt. eigenvalues -- 0.75727 0.82316 0.82943 0.86099 0.86491 Alpha virt. eigenvalues -- 0.89758 0.92088 0.98592 1.04339 1.08622 Alpha virt. eigenvalues -- 1.11976 1.21235 1.21862 1.43683 1.43940 Alpha virt. eigenvalues -- 1.60057 1.64719 1.69945 1.72035 1.77680 Alpha virt. eigenvalues -- 1.81843 1.86400 1.87985 1.98724 2.09371 Alpha virt. eigenvalues -- 2.12830 2.15886 2.16046 2.19730 2.20386 Alpha virt. eigenvalues -- 2.20531 2.23520 2.30911 2.32622 2.33423 Alpha virt. eigenvalues -- 2.36579 2.42341 2.55077 2.56689 2.60231 Alpha virt. eigenvalues -- 2.63893 2.68537 2.69751 2.80756 2.96664 Alpha virt. eigenvalues -- 3.06859 3.09976 3.10188 3.16307 3.16544 Alpha virt. eigenvalues -- 3.28830 3.32826 3.33226 3.34696 3.40936 Alpha virt. eigenvalues -- 3.59705 3.72766 4.14195 4.14981 4.18189 Alpha virt. eigenvalues -- 4.21091 7.89694 17.35938 17.48881 17.65699 Alpha virt. eigenvalues -- 23.91192 23.92079 189.05835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.033576 0.227848 -0.022412 0.009778 -0.007579 -0.007579 2 S 0.227848 15.788118 0.227848 -0.041910 -0.056156 -0.056156 3 C -0.022412 0.227848 5.033576 0.397232 0.408176 0.408176 4 H 0.009778 -0.041910 0.397232 0.535500 -0.024103 -0.024103 5 H -0.007579 -0.056156 0.408176 -0.024103 0.591059 -0.051018 6 H -0.007579 -0.056156 0.408176 -0.024103 -0.051018 0.591059 7 H 0.397232 -0.041910 0.009778 -0.000124 -0.000227 -0.000227 8 H 0.408176 -0.056156 -0.007579 -0.000227 -0.002701 0.009193 9 H 0.408176 -0.056156 -0.007579 -0.000227 0.009193 -0.002701 7 8 9 1 C 0.397232 0.408176 0.408176 2 S -0.041910 -0.056156 -0.056156 3 C 0.009778 -0.007579 -0.007579 4 H -0.000124 -0.000227 -0.000227 5 H -0.000227 -0.002701 0.009193 6 H -0.000227 0.009193 -0.002701 7 H 0.535500 -0.024103 -0.024103 8 H -0.024103 0.591059 -0.051018 9 H -0.024103 -0.051018 0.591059 Mulliken charges: 1 1 C -0.447215 2 S 0.064629 3 C -0.447215 4 H 0.148186 5 H 0.133357 6 H 0.133357 7 H 0.148186 8 H 0.133357 9 H 0.133357 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032315 2 S 0.064629 3 C -0.032315 Electronic spatial extent (au): = 278.6044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6970 Tot= 1.6970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1043 YY= -23.5518 ZZ= -29.0558 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8670 YY= 3.6855 ZZ= -1.8185 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.8465 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4776 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.7262 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.1865 YYYY= -236.7528 ZZZZ= -101.9137 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -51.2989 XXZZ= -24.9288 YYZZ= -58.2155 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.108434411076D+02 E-N=-1.353520503928D+03 KE= 4.771397632320D+02 Symmetry A1 KE= 3.591191510917D+02 Symmetry A2 KE= 2.041877775078D+00 Symmetry B1 KE= 4.087374345204D+01 Symmetry B2 KE= 7.510499091320D+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 0.020940855 0.000000000 -0.008262416 2 16 -0.036347406 0.000000000 0.025701497 3 6 0.014770165 0.000000000 -0.016989089 4 1 -0.005200304 -0.000000000 -0.001681370 5 1 0.004065528 -0.000379907 0.002575544 6 1 0.004065528 0.000379907 0.002575544 7 1 -0.000148224 -0.000000000 0.005463351 8 1 -0.001073070 0.000379907 -0.004691531 9 1 -0.001073070 -0.000379907 -0.004691531 ------------------------------------------------------------------- Cartesian Forces: Max 0.036347406 RMS 0.010798217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041777713 RMS 0.009845188 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00503 0.00503 0.10039 0.10039 0.10039 Eigenvalues --- 0.10039 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.26921 0.26921 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.14098041D-02 EMin= 5.02582321D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07445868 RMS(Int)= 0.00308093 Iteration 2 RMS(Cart)= 0.00646683 RMS(Int)= 0.00090164 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00090163 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090163 ClnCor: largest displacement from symmetrization is 5.46D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 0.01218 0.00000 0.04341 0.04341 3.42602 R2 2.05980 -0.00168 0.00000 -0.00468 -0.00468 2.05512 R3 2.05980 0.00137 0.00000 0.00381 0.00381 2.06361 R4 2.05980 0.00137 0.00000 0.00381 0.00381 2.06361 R5 3.38261 0.01218 0.00000 0.04341 0.04341 3.42602 R6 2.05980 -0.00168 0.00000 -0.00468 -0.00468 2.05512 R7 2.05980 0.00137 0.00000 0.00381 0.00381 2.06361 R8 2.05980 0.00137 0.00000 0.00381 0.00381 2.06361 A1 1.91063 -0.01153 0.00000 -0.07408 -0.07375 1.83689 A2 1.91063 0.00772 0.00000 0.04841 0.04749 1.95812 A3 1.91063 0.00772 0.00000 0.04841 0.04749 1.95812 A4 1.91063 -0.00082 0.00000 -0.01159 -0.01126 1.89937 A5 1.91063 -0.00082 0.00000 -0.01159 -0.01126 1.89937 A6 1.91063 -0.00225 0.00000 0.00043 -0.00141 1.90922 A7 1.91063 -0.04178 0.00000 -0.15982 -0.15982 1.75082 A8 1.91063 -0.01153 0.00000 -0.07408 -0.07375 1.83689 A9 1.91063 0.00772 0.00000 0.04841 0.04749 1.95812 A10 1.91063 0.00772 0.00000 0.04841 0.04749 1.95812 A11 1.91063 -0.00082 0.00000 -0.01159 -0.01126 1.89937 A12 1.91063 -0.00082 0.00000 -0.01159 -0.01126 1.89937 A13 1.91063 -0.00225 0.00000 0.00043 -0.00141 1.90922 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00334 0.00000 -0.02991 -0.03158 -1.07877 D3 1.04720 0.00334 0.00000 0.02991 0.03158 1.07877 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00334 0.00000 -0.02991 -0.03158 -1.07877 D6 1.04720 0.00334 0.00000 0.02991 0.03158 1.07877 Item Value Threshold Converged? Maximum Force 0.041778 0.000450 NO RMS Force 0.009845 0.000300 NO Maximum Displacement 0.179207 0.001800 NO RMS Displacement 0.079612 0.001200 NO Predicted change in Energy=-6.042900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049885 0.000000 0.049869 2 16 0 -0.094832 -0.000000 1.857057 3 6 0 1.657240 -0.000000 2.323011 4 1 0 1.663941 -0.000000 3.410516 5 1 0 2.178617 -0.891180 1.967403 6 1 0 2.178617 0.891180 1.967403 7 1 0 -0.973190 0.000000 -0.318950 8 1 0 0.558949 0.891180 -0.323154 9 1 0 0.558949 -0.891180 -0.323154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.812973 0.000000 3 C 2.784019 1.812973 0.000000 4 H 3.728153 2.346597 1.087525 0.000000 5 H 3.000439 2.444371 1.092014 1.772476 0.000000 6 H 3.000439 2.444371 1.092014 1.772476 1.782360 7 H 1.087525 2.346597 3.728153 4.567645 3.994434 8 H 1.092014 2.444371 3.000439 3.994434 3.323670 9 H 1.092014 2.444371 3.000439 3.994434 2.805348 6 7 8 9 6 H 0.000000 7 H 3.994434 0.000000 8 H 2.805348 1.772476 0.000000 9 H 3.323670 1.772476 1.782360 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.392010 -0.508983 2 16 0 -0.000000 0.000000 0.652559 3 6 0 -0.000000 -1.392010 -0.508983 4 1 0 -0.000000 -2.283822 0.113417 5 1 0 -0.891180 -1.402674 -1.139996 6 1 0 0.891180 -1.402674 -1.139996 7 1 0 0.000000 2.283822 0.113417 8 1 0 0.891180 1.402674 -1.139996 9 1 0 -0.891180 1.402674 -1.139996 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0470414 7.4155636 5.6308874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.4906705480 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.29D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395283/Gau-3276678.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.071037788 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0021 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 -0.000556437 -0.000000000 -0.003625449 2 16 0.000346931 -0.000000000 -0.000245317 3 6 0.003232627 0.000000000 0.001733096 4 1 0.002142068 -0.000000000 0.001835209 5 1 -0.001655511 -0.000122041 -0.000140928 6 1 -0.001655511 0.000122041 -0.000140928 7 1 -0.001016229 -0.000000000 -0.002631297 8 1 -0.000418969 0.000122041 0.001607807 9 1 -0.000418969 -0.000122041 0.001607807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625449 RMS 0.001415553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004047427 RMS 0.001850062 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.10D-03 DEPred=-6.04D-03 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9591D-01 Trust test= 8.45D-01 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.09491 0.09908 0.10345 Eigenvalues --- 0.10345 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17948 0.24557 0.26921 0.27558 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35212 RFO step: Lambda=-2.92013160D-04 EMin= 5.02582321D-03 Quartic linear search produced a step of -0.09868. Iteration 1 RMS(Cart)= 0.01511011 RMS(Int)= 0.00015219 Iteration 2 RMS(Cart)= 0.00015104 RMS(Int)= 0.00003928 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003928 ClnCor: largest displacement from symmetrization is 1.17D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42602 0.00284 -0.00428 0.01526 0.01098 3.43700 R2 2.05512 0.00185 0.00046 0.00416 0.00463 2.05975 R3 2.06361 -0.00064 -0.00038 -0.00117 -0.00154 2.06206 R4 2.06361 -0.00064 -0.00038 -0.00117 -0.00154 2.06206 R5 3.42602 0.00284 -0.00428 0.01526 0.01098 3.43700 R6 2.05512 0.00185 0.00046 0.00416 0.00463 2.05975 R7 2.06361 -0.00064 -0.00038 -0.00117 -0.00154 2.06206 R8 2.06361 -0.00064 -0.00038 -0.00117 -0.00154 2.06206 A1 1.83689 0.00405 0.00728 0.01438 0.02166 1.85855 A2 1.95812 -0.00238 -0.00469 -0.00783 -0.01246 1.94566 A3 1.95812 -0.00238 -0.00469 -0.00783 -0.01246 1.94566 A4 1.89937 -0.00033 0.00111 -0.00168 -0.00056 1.89881 A5 1.89937 -0.00033 0.00111 -0.00168 -0.00056 1.89881 A6 1.90922 0.00151 0.00014 0.00507 0.00530 1.91452 A7 1.75082 0.00218 0.01577 -0.01346 0.00231 1.75313 A8 1.83689 0.00405 0.00728 0.01438 0.02166 1.85855 A9 1.95812 -0.00238 -0.00469 -0.00783 -0.01246 1.94566 A10 1.95812 -0.00238 -0.00469 -0.00783 -0.01246 1.94566 A11 1.89937 -0.00033 0.00111 -0.00168 -0.00056 1.89881 A12 1.89937 -0.00033 0.00111 -0.00168 -0.00056 1.89881 A13 1.90922 0.00151 0.00014 0.00507 0.00530 1.91452 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07877 0.00082 0.00312 0.00261 0.00579 -1.07299 D3 1.07877 -0.00082 -0.00312 -0.00261 -0.00579 1.07299 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07877 0.00082 0.00312 0.00261 0.00579 -1.07299 D6 1.07877 -0.00082 -0.00312 -0.00261 -0.00579 1.07299 Item Value Threshold Converged? Maximum Force 0.004047 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.047571 0.001800 NO RMS Displacement 0.015127 0.001200 NO Predicted change in Energy=-2.102481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044627 0.000000 0.046477 2 16 0 -0.098461 0.000000 1.859623 3 6 0 1.658685 -0.000000 2.329099 4 1 0 1.687753 -0.000000 3.418684 5 1 0 2.169837 -0.892182 1.963794 6 1 0 2.169837 0.892182 1.963794 7 1 0 -0.972954 0.000000 -0.344124 8 1 0 0.559425 0.892182 -0.313674 9 1 0 0.559425 -0.892182 -0.313674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.818783 0.000000 3 C 2.795630 1.818783 0.000000 4 H 3.751219 2.370914 1.089973 0.000000 5 H 2.998101 2.439676 1.091198 1.773443 0.000000 6 H 2.998101 2.439676 1.091198 1.773443 1.784364 7 H 1.089973 2.370914 3.751219 4.608480 3.999951 8 H 1.091198 2.439676 2.998101 3.999951 3.311230 9 H 1.091198 2.439676 2.998101 3.999951 2.789317 6 7 8 9 6 H 0.000000 7 H 3.999951 0.000000 8 H 2.789317 1.773443 0.000000 9 H 3.311230 1.773443 1.784364 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.397815 -0.509296 2 16 0 -0.000000 0.000000 0.654356 3 6 0 -0.000000 -1.397815 -0.509296 4 1 0 -0.000000 -2.304240 0.096043 5 1 0 -0.892182 -1.394658 -1.137558 6 1 0 0.892182 -1.394658 -1.137558 7 1 0 0.000000 2.304240 0.096043 8 1 0 0.892182 1.394658 -1.137558 9 1 0 -0.892182 1.394658 -1.137558 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0105190 7.3621609 5.5974138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.2245693197 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.40D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395283/Gau-3276678.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.071289893 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0021 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 0.000207692 0.000000000 -0.001850266 2 16 -0.000758651 -0.000000000 0.000536448 3 6 0.001813678 0.000000000 0.000420942 4 1 0.000179913 -0.000000000 -0.000088773 5 1 -0.000651578 -0.000084561 -0.000080208 6 1 -0.000651578 0.000084561 -0.000080208 7 1 0.000143667 -0.000000000 -0.000140033 8 1 -0.000141572 0.000084561 0.000641049 9 1 -0.000141572 -0.000084561 0.000641049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850266 RMS 0.000597204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472108 RMS 0.000535547 Search for a local minimum. Step number 3 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-04 DEPred=-2.10D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3584D-01 Trust test= 1.20D+00 RLast= 4.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00503 0.09631 0.09747 0.10267 Eigenvalues --- 0.10267 0.12158 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16669 0.24285 0.26921 0.29562 Eigenvalues --- 0.34759 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.36647 RFO step: Lambda=-3.98297388D-05 EMin= 5.02582321D-03 Quartic linear search produced a step of 0.26780. Iteration 1 RMS(Cart)= 0.01258072 RMS(Int)= 0.00007595 Iteration 2 RMS(Cart)= 0.00007218 RMS(Int)= 0.00002806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002806 ClnCor: largest displacement from symmetrization is 5.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.43700 0.00071 0.00294 0.00227 0.00521 3.44221 R2 2.05975 -0.00008 0.00124 -0.00115 0.00009 2.05984 R3 2.06206 -0.00021 -0.00041 -0.00047 -0.00088 2.06118 R4 2.06206 -0.00021 -0.00041 -0.00047 -0.00088 2.06118 R5 3.43700 0.00071 0.00294 0.00227 0.00521 3.44221 R6 2.05975 -0.00008 0.00124 -0.00115 0.00009 2.05984 R7 2.06206 -0.00021 -0.00041 -0.00047 -0.00088 2.06118 R8 2.06206 -0.00021 -0.00041 -0.00047 -0.00088 2.06118 A1 1.85855 0.00057 0.00580 0.00046 0.00628 1.86483 A2 1.94566 -0.00080 -0.00334 -0.00404 -0.00740 1.93826 A3 1.94566 -0.00080 -0.00334 -0.00404 -0.00740 1.93826 A4 1.89881 0.00019 -0.00015 0.00198 0.00185 1.90066 A5 1.89881 0.00019 -0.00015 0.00198 0.00185 1.90066 A6 1.91452 0.00068 0.00142 0.00382 0.00518 1.91970 A7 1.75313 -0.00147 0.00062 -0.01044 -0.00982 1.74331 A8 1.85855 0.00057 0.00580 0.00046 0.00628 1.86483 A9 1.94566 -0.00080 -0.00334 -0.00404 -0.00740 1.93826 A10 1.94566 -0.00080 -0.00334 -0.00404 -0.00740 1.93826 A11 1.89881 0.00019 -0.00015 0.00198 0.00185 1.90066 A12 1.89881 0.00019 -0.00015 0.00198 0.00185 1.90066 A13 1.91452 0.00068 0.00142 0.00382 0.00518 1.91970 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07299 0.00014 0.00155 0.00045 0.00194 -1.07104 D3 1.07299 -0.00014 -0.00155 -0.00045 -0.00194 1.07104 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.07299 0.00014 0.00155 0.00045 0.00194 -1.07104 D6 1.07299 -0.00014 -0.00155 -0.00045 -0.00194 1.07104 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.025404 0.001800 NO RMS Displacement 0.012600 0.001200 NO Predicted change in Energy=-3.125966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046649 0.000000 0.049481 2 16 0 -0.105571 0.000000 1.864650 3 6 0 1.656527 -0.000000 2.326192 4 1 0 1.697783 -0.000000 3.415429 5 1 0 2.159182 -0.893425 1.953602 6 1 0 2.159182 0.893425 1.953602 7 1 0 -0.966542 0.000000 -0.352495 8 1 0 0.565482 0.893425 -0.300230 9 1 0 0.565482 -0.893425 -0.300230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.821541 0.000000 3 C 2.788391 1.821541 0.000000 4 H 3.749114 2.378446 1.090019 0.000000 5 H 2.981054 2.436232 1.090730 1.774270 0.000000 6 H 2.981054 2.436232 1.090730 1.774270 1.786849 7 H 1.090019 2.378446 3.749114 4.614747 3.985780 8 H 1.090730 2.436232 2.981054 3.985780 3.288232 9 H 1.090730 2.436232 2.981054 3.985780 2.760370 6 7 8 9 6 H 0.000000 7 H 3.985780 0.000000 8 H 2.760370 1.774270 0.000000 9 H 3.288232 1.774270 1.786849 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.394195 -0.513078 2 16 0 -0.000000 0.000000 0.659197 3 6 0 -0.000000 -1.394195 -0.513078 4 1 0 0.000000 -2.307373 0.082108 5 1 0 -0.893425 -1.380185 -1.138609 6 1 0 0.893425 -1.380185 -1.138609 7 1 0 0.000000 2.307373 0.082108 8 1 0 0.893425 1.380185 -1.138609 9 1 0 -0.893425 1.380185 -1.138609 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8166782 7.4016671 5.6023155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1911911864 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.43D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395283/Gau-3276678.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.071324360 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0021 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 -0.000105669 0.000000000 -0.000429662 2 16 -0.000292822 0.000000000 0.000207057 3 6 0.000369867 0.000000000 0.000242847 4 1 -0.000091719 -0.000000000 -0.000234405 5 1 -0.000048487 0.000015636 -0.000031404 6 1 -0.000048487 -0.000015636 -0.000031404 7 1 0.000190426 -0.000000000 0.000164608 8 1 0.000013445 -0.000015636 0.000056182 9 1 0.000013445 0.000015636 0.000056182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429662 RMS 0.000156491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296470 RMS 0.000106847 Search for a local minimum. Step number 4 out of a maximum of 37 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 1 2 3 4 DE= -3.45D-05 DEPred=-3.13D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9325D-02 Trust test= 1.10D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00503 0.00503 0.09373 0.09712 0.10260 Eigenvalues --- 0.10260 0.11566 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17013 0.24190 0.26921 0.28348 Eigenvalues --- 0.34741 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.36588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.49928698D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10699 -0.10699 Iteration 1 RMS(Cart)= 0.00153910 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 9.02D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44221 0.00016 0.00056 0.00048 0.00103 3.44325 R2 2.05984 -0.00024 0.00001 -0.00066 -0.00065 2.05918 R3 2.06118 -0.00002 -0.00009 -0.00003 -0.00012 2.06106 R4 2.06118 -0.00002 -0.00009 -0.00003 -0.00012 2.06106 R5 3.44221 0.00016 0.00056 0.00048 0.00103 3.44325 R6 2.05984 -0.00024 0.00001 -0.00066 -0.00065 2.05918 R7 2.06118 -0.00002 -0.00009 -0.00003 -0.00012 2.06106 R8 2.06118 -0.00002 -0.00009 -0.00003 -0.00012 2.06106 A1 1.86483 -0.00009 0.00067 -0.00076 -0.00009 1.86474 A2 1.93826 -0.00005 -0.00079 0.00008 -0.00071 1.93755 A3 1.93826 -0.00005 -0.00079 0.00008 -0.00071 1.93755 A4 1.90066 0.00008 0.00020 0.00038 0.00058 1.90124 A5 1.90066 0.00008 0.00020 0.00038 0.00058 1.90124 A6 1.91970 0.00004 0.00055 -0.00017 0.00038 1.92009 A7 1.74331 -0.00030 -0.00105 -0.00056 -0.00162 1.74169 A8 1.86483 -0.00009 0.00067 -0.00076 -0.00009 1.86474 A9 1.93826 -0.00005 -0.00079 0.00008 -0.00071 1.93755 A10 1.93826 -0.00005 -0.00079 0.00008 -0.00071 1.93755 A11 1.90066 0.00008 0.00020 0.00038 0.00058 1.90124 A12 1.90066 0.00008 0.00020 0.00038 0.00058 1.90124 A13 1.91970 0.00004 0.00055 -0.00017 0.00038 1.92009 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07104 0.00001 0.00021 0.00005 0.00025 -1.07079 D3 1.07104 -0.00001 -0.00021 -0.00005 -0.00025 1.07079 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.07104 0.00001 0.00021 0.00005 0.00025 -1.07079 D6 1.07104 -0.00001 -0.00021 -0.00005 -0.00025 1.07079 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.002980 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-7.496194D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047022 0.000000 0.049865 2 16 0 -0.106710 0.000000 1.865455 3 6 0 1.656289 -0.000000 2.325712 4 1 0 1.698317 -0.000000 3.414575 5 1 0 2.158003 -0.893492 1.952206 6 1 0 2.158003 0.893492 1.952206 7 1 0 -0.965558 0.000000 -0.352713 8 1 0 0.566405 0.893492 -0.298654 9 1 0 0.566405 -0.893492 -0.298654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.822087 0.000000 3 C 2.787332 1.822087 0.000000 4 H 3.748072 2.378632 1.089673 0.000000 5 H 2.978837 2.436140 1.090666 1.774305 0.000000 6 H 2.978837 2.436140 1.090666 1.774305 1.786984 7 H 1.089673 2.378632 3.748072 4.613966 3.983418 8 H 1.090666 2.436140 2.978837 3.983418 3.285250 9 H 1.090666 2.436140 2.978837 3.983418 2.756729 6 7 8 9 6 H 0.000000 7 H 3.983418 0.000000 8 H 2.756729 1.774305 0.000000 9 H 3.285250 1.774305 1.786984 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.393666 -0.513752 2 16 0 0.000000 0.000000 0.660001 3 6 0 -0.000000 -1.393666 -0.513752 4 1 0 0.000000 -2.306983 0.080587 5 1 0 -0.893492 -1.378365 -1.139044 6 1 0 0.893492 -1.378365 -1.139044 7 1 0 0.000000 2.306983 0.080587 8 1 0 0.893492 1.378365 -1.139044 9 1 0 -0.893492 1.378365 -1.139044 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7829266 7.4080478 5.6026847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1842615613 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.43D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395283/Gau-3276678.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.071325190 A.U. after 6 cycles NFock= 6 Conv=0.39D-08 -V/T= 2.0021 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 -0.000038476 0.000000000 -0.000097423 2 16 -0.000047619 0.000000000 0.000033672 3 6 0.000079026 0.000000000 0.000068750 4 1 -0.000030967 -0.000000000 -0.000029347 5 1 -0.000002420 0.000006412 -0.000014395 6 1 -0.000002420 -0.000006412 -0.000014395 7 1 0.000017347 -0.000000000 0.000038978 8 1 0.000012765 -0.000006412 0.000007080 9 1 0.000012765 0.000006412 0.000007080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097423 RMS 0.000033334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044497 RMS 0.000021019 Search for a local minimum. Step number 5 out of a maximum of 37 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 1 2 3 4 5 DE= -8.30D-07 DEPred=-7.50D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00503 0.00503 0.08981 0.09721 0.10263 Eigenvalues --- 0.10263 0.11913 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.23506 0.26921 0.29303 Eigenvalues --- 0.34749 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.35981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.75688617D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26872 -0.29074 0.02202 Iteration 1 RMS(Cart)= 0.00014012 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44325 0.00004 0.00016 0.00008 0.00025 3.44349 R2 2.05918 -0.00003 -0.00018 0.00006 -0.00011 2.05907 R3 2.06106 -0.00000 -0.00001 0.00000 -0.00001 2.06105 R4 2.06106 -0.00000 -0.00001 0.00000 -0.00001 2.06105 R5 3.44325 0.00004 0.00016 0.00008 0.00025 3.44349 R6 2.05918 -0.00003 -0.00018 0.00006 -0.00011 2.05907 R7 2.06106 -0.00000 -0.00001 0.00000 -0.00001 2.06105 R8 2.06106 -0.00000 -0.00001 0.00000 -0.00001 2.06105 A1 1.86474 -0.00004 -0.00016 -0.00007 -0.00023 1.86451 A2 1.93755 -0.00000 -0.00003 -0.00005 -0.00007 1.93747 A3 1.93755 -0.00000 -0.00003 -0.00005 -0.00007 1.93747 A4 1.90124 0.00002 0.00012 0.00010 0.00021 1.90145 A5 1.90124 0.00002 0.00012 0.00010 0.00021 1.90145 A6 1.92009 -0.00000 -0.00001 -0.00003 -0.00004 1.92005 A7 1.74169 0.00003 -0.00022 0.00030 0.00009 1.74177 A8 1.86474 -0.00004 -0.00016 -0.00007 -0.00023 1.86451 A9 1.93755 -0.00000 -0.00003 -0.00005 -0.00007 1.93747 A10 1.93755 -0.00000 -0.00003 -0.00005 -0.00007 1.93747 A11 1.90124 0.00002 0.00012 0.00010 0.00021 1.90145 A12 1.90124 0.00002 0.00012 0.00010 0.00021 1.90145 A13 1.92009 -0.00000 -0.00001 -0.00003 -0.00004 1.92005 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.07079 0.00001 0.00003 0.00005 0.00008 -1.07071 D3 1.07079 -0.00001 -0.00003 -0.00005 -0.00008 1.07071 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 -1.07079 0.00001 0.00003 0.00005 0.00008 -1.07071 D6 1.07079 -0.00001 -0.00003 -0.00005 -0.00008 1.07071 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.356663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8221 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8418 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.0134 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.0134 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.9328 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.9328 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.013 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.7915 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.8418 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.0134 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.0134 -DE/DX = 0.0 ! ! A11 A(4,3,5) 108.9328 -DE/DX = 0.0 ! ! A12 A(4,3,6) 108.9328 -DE/DX = 0.0 ! ! A13 A(5,3,6) 110.013 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -61.3517 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 61.3517 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -61.3517 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 61.3517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047022 0.000000 0.049865 2 16 0 -0.106710 0.000000 1.865455 3 6 0 1.656289 -0.000000 2.325712 4 1 0 1.698317 -0.000000 3.414575 5 1 0 2.158003 -0.893492 1.952206 6 1 0 2.158003 0.893492 1.952206 7 1 0 -0.965558 0.000000 -0.352713 8 1 0 0.566405 0.893492 -0.298654 9 1 0 0.566405 -0.893492 -0.298654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.822087 0.000000 3 C 2.787332 1.822087 0.000000 4 H 3.748072 2.378632 1.089673 0.000000 5 H 2.978837 2.436140 1.090666 1.774305 0.000000 6 H 2.978837 2.436140 1.090666 1.774305 1.786984 7 H 1.089673 2.378632 3.748072 4.613966 3.983418 8 H 1.090666 2.436140 2.978837 3.983418 3.285250 9 H 1.090666 2.436140 2.978837 3.983418 2.756729 6 7 8 9 6 H 0.000000 7 H 3.983418 0.000000 8 H 2.756729 1.774305 0.000000 9 H 3.285250 1.774305 1.786984 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.393666 -0.513752 2 16 0 0.000000 0.000000 0.660001 3 6 0 -0.000000 -1.393666 -0.513752 4 1 0 0.000000 -2.306983 0.080587 5 1 0 -0.893492 -1.378365 -1.139044 6 1 0 0.893492 -1.378365 -1.139044 7 1 0 0.000000 2.306983 0.080587 8 1 0 0.893492 1.378365 -1.139044 9 1 0 -0.893492 1.378365 -1.139044 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7829266 7.4080478 5.6026847 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.83892 -10.19360 -10.19359 -7.92420 -5.88849 Alpha occ. eigenvalues -- -5.88479 -5.87761 -0.79749 -0.70884 -0.60162 Alpha occ. eigenvalues -- -0.44487 -0.44305 -0.42902 -0.41360 -0.36759 Alpha occ. eigenvalues -- -0.31665 -0.22311 Alpha virt. eigenvalues -- 0.00350 0.00367 0.02809 0.04170 0.05259 Alpha virt. eigenvalues -- 0.06409 0.06477 0.07193 0.07373 0.08881 Alpha virt. eigenvalues -- 0.09877 0.11850 0.12833 0.13608 0.14145 Alpha virt. eigenvalues -- 0.15906 0.16947 0.19886 0.24149 0.25887 Alpha virt. eigenvalues -- 0.31565 0.32649 0.33204 0.34102 0.36521 Alpha virt. eigenvalues -- 0.36553 0.44131 0.45316 0.47958 0.47960 Alpha virt. eigenvalues -- 0.49408 0.49446 0.51411 0.57402 0.58383 Alpha virt. eigenvalues -- 0.60118 0.60667 0.65383 0.71649 0.75712 Alpha virt. eigenvalues -- 0.76165 0.79823 0.81586 0.82411 0.87784 Alpha virt. eigenvalues -- 0.88306 0.91495 0.99508 1.01074 1.12089 Alpha virt. eigenvalues -- 1.12337 1.20790 1.23228 1.44026 1.44341 Alpha virt. eigenvalues -- 1.59688 1.65198 1.69024 1.72564 1.79003 Alpha virt. eigenvalues -- 1.80539 1.88023 1.90975 1.95992 2.06581 Alpha virt. eigenvalues -- 2.13235 2.17080 2.18596 2.19872 2.21591 Alpha virt. eigenvalues -- 2.21711 2.21766 2.30305 2.32171 2.32370 Alpha virt. eigenvalues -- 2.36534 2.40601 2.53152 2.53904 2.60326 Alpha virt. eigenvalues -- 2.64988 2.68843 2.71824 2.81760 2.94864 Alpha virt. eigenvalues -- 3.07365 3.08501 3.09518 3.17521 3.23490 Alpha virt. eigenvalues -- 3.25908 3.31067 3.35043 3.35934 3.45187 Alpha virt. eigenvalues -- 3.59830 3.72742 4.15362 4.15493 4.17688 Alpha virt. eigenvalues -- 4.21113 7.87631 17.35117 17.52034 17.61851 Alpha virt. eigenvalues -- 23.90774 23.92400 189.03622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044970 0.241156 -0.045871 0.012093 -0.008958 -0.008958 2 S 0.241156 15.731071 0.241156 -0.042833 -0.050406 -0.050406 3 C -0.045871 0.241156 5.044970 0.394129 0.409662 0.409662 4 H 0.012093 -0.042833 0.394129 0.538609 -0.022987 -0.022987 5 H -0.008958 -0.050406 0.409662 -0.022987 0.583237 -0.050218 6 H -0.008958 -0.050406 0.409662 -0.022987 -0.050218 0.583237 7 H 0.394129 -0.042833 0.012093 -0.000219 -0.000150 -0.000150 8 H 0.409662 -0.050406 -0.008958 -0.000150 -0.003074 0.009680 9 H 0.409662 -0.050406 -0.008958 -0.000150 0.009680 -0.003074 7 8 9 1 C 0.394129 0.409662 0.409662 2 S -0.042833 -0.050406 -0.050406 3 C 0.012093 -0.008958 -0.008958 4 H -0.000219 -0.000150 -0.000150 5 H -0.000150 -0.003074 0.009680 6 H -0.000150 0.009680 -0.003074 7 H 0.538609 -0.022987 -0.022987 8 H -0.022987 0.583237 -0.050218 9 H -0.022987 -0.050218 0.583237 Mulliken charges: 1 1 C -0.447882 2 S 0.073907 3 C -0.447882 4 H 0.144497 5 H 0.133216 6 H 0.133216 7 H 0.144497 8 H 0.133216 9 H 0.133216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036954 2 S 0.073907 3 C -0.036954 Electronic spatial extent (au): = 275.6174 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6314 Tot= 1.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1359 YY= -24.2732 ZZ= -28.7078 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7636 YY= 3.0991 ZZ= -1.3355 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3182 XYY= 0.0000 XXY= 0.0000 XXZ= -3.5754 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.3152 YYYY= -224.5790 ZZZZ= -113.8691 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.4152 XXZZ= -27.0209 YYZZ= -57.1648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.101842615613D+02 E-N=-1.352123548934D+03 KE= 4.770581028773D+02 Symmetry A1 KE= 3.590515465540D+02 Symmetry A2 KE= 2.055090373004D+00 Symmetry B1 KE= 4.083973271916D+01 Symmetry B2 KE= 7.511173323116D+01 B after Tr= 0.084606 -0.000000 -0.059826 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C S,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.82208694 B2=1.82208694 B3=1.08967306 B4=1.09066579 B5=1.09066579 B6=1.08967306 B7=1.09066579 B8=1.09066579 A1=99.79146639 A2=106.84176143 A3=111.01337429 A4=111.01337429 A5=106.84176143 A6=111.01337429 A7=111.01337429 D1=180. D2=-61.35166519 D3=61.35166519 D4=180. D5=-61.35166519 D6=61.35166519 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6S1\ESSELMAN\24-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H6S dimethyl suflide\\0,1\C ,0.0470218471,0.,0.0498653806\S,-0.1067101229,0.,1.8654554515\C,1.6562 886017,0.,2.3257122505\H,1.6983167484,0.,3.4145745085\H,2.1580030556,- 0.8934919478,1.952206412\H,2.1580030556,0.8934919478,1.952206412\H,-0. 9655579526,0.,-0.352713222\H,0.56640468,0.8934919478,-0.2986535966\H,0 .56640468,-0.8934919478,-0.2986535966\\Version=ES64L-G16RevC.01\State= 1-A1\HF=-478.0713252\RMSD=3.869e-09\RMSF=3.333e-05\Dipole=0.5240554,0. ,-0.3705631\Quadrupole=0.1060869,-1.3111881,1.2051012,0.,1.554241,0.\P G=C02V [C2(S1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 2 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:58:03 2026. 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-1704971/395283/Gau-3276678.chk" ---------------------- C2H6S dimethyl suflide ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0470218471,0.,0.0498653806 S,0,-0.1067101229,0.,1.8654554515 C,0,1.6562886017,0.,2.3257122505 H,0,1.6983167484,0.,3.4145745085 H,0,2.1580030556,-0.8934919478,1.952206412 H,0,2.1580030556,0.8934919478,1.952206412 H,0,-0.9655579526,0.,-0.352713222 H,0,0.56640468,0.8934919478,-0.2986535966 H,0,0.56640468,-0.8934919478,-0.2986535966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8221 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0907 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8221 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0907 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0907 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 106.8418 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.0134 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.0134 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.9328 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.9328 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 110.013 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 99.7915 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 106.8418 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 111.0134 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 111.0134 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 108.9328 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 108.9328 calculate D2E/DX2 analytically ! ! A13 A(5,3,6) 110.013 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -61.3517 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 61.3517 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) -61.3517 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 61.3517 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 0.047022 0.000000 0.049865 2 16 0 -0.106710 0.000000 1.865455 3 6 0 1.656289 -0.000000 2.325712 4 1 0 1.698317 -0.000000 3.414575 5 1 0 2.158003 -0.893492 1.952206 6 1 0 2.158003 0.893492 1.952206 7 1 0 -0.965558 0.000000 -0.352713 8 1 0 0.566405 0.893492 -0.298654 9 1 0 0.566405 -0.893492 -0.298654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.822087 0.000000 3 C 2.787332 1.822087 0.000000 4 H 3.748072 2.378632 1.089673 0.000000 5 H 2.978837 2.436140 1.090666 1.774305 0.000000 6 H 2.978837 2.436140 1.090666 1.774305 1.786984 7 H 1.089673 2.378632 3.748072 4.613966 3.983418 8 H 1.090666 2.436140 2.978837 3.983418 3.285250 9 H 1.090666 2.436140 2.978837 3.983418 2.756729 6 7 8 9 6 H 0.000000 7 H 3.983418 0.000000 8 H 2.756729 1.774305 0.000000 9 H 3.285250 1.774305 1.786984 0.000000 Stoichiometry C2H6S Framework group C2V[C2(S),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.393666 -0.513752 2 16 0 0.000000 0.000000 0.660001 3 6 0 -0.000000 -1.393666 -0.513752 4 1 0 -0.000000 -2.306983 0.080587 5 1 0 -0.893492 -1.378365 -1.139044 6 1 0 0.893492 -1.378365 -1.139044 7 1 0 0.000000 2.306983 0.080587 8 1 0 0.893492 1.378365 -1.139044 9 1 0 -0.893492 1.378365 -1.139044 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7829266 7.4080478 5.6026847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 51 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 40 symmetry adapted cartesian basis functions of B2 symmetry. There are 47 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 125 basis functions, 188 primitive gaussians, 131 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 110.1842615613 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 SFac= 4.00D+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= 125 RedAO= T EigKep= 3.43D-04 NBF= 47 17 23 38 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 47 17 23 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395283/Gau-3276678.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=46325402. 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) = -478.071325190 A.U. after 1 cycles NFock= 1 Conv=0.94D-09 -V/T= 2.0021 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 125 NOA= 17 NOB= 17 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.19627813D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=46278104. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.22D-14 6.67D-09 XBig12= 4.17D+01 3.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.22D-14 6.67D-09 XBig12= 6.21D+00 9.14D-01. 15 vectors produced by pass 2 Test12= 1.22D-14 6.67D-09 XBig12= 2.14D-01 1.44D-01. 15 vectors produced by pass 3 Test12= 1.22D-14 6.67D-09 XBig12= 1.74D-03 8.18D-03. 15 vectors produced by pass 4 Test12= 1.22D-14 6.67D-09 XBig12= 1.07D-05 6.14D-04. 15 vectors produced by pass 5 Test12= 1.22D-14 6.67D-09 XBig12= 5.24D-08 4.36D-05. 8 vectors produced by pass 6 Test12= 1.22D-14 6.67D-09 XBig12= 7.84D-11 1.34D-06. 3 vectors produced by pass 7 Test12= 1.22D-14 6.67D-09 XBig12= 1.10D-13 4.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 101 with 15 vectors. Isotropic polarizability for W= 0.000000 46.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -88.83892 -10.19360 -10.19359 -7.92420 -5.88849 Alpha occ. eigenvalues -- -5.88479 -5.87761 -0.79749 -0.70884 -0.60162 Alpha occ. eigenvalues -- -0.44487 -0.44305 -0.42902 -0.41360 -0.36759 Alpha occ. eigenvalues -- -0.31665 -0.22311 Alpha virt. eigenvalues -- 0.00350 0.00367 0.02809 0.04170 0.05259 Alpha virt. eigenvalues -- 0.06409 0.06477 0.07193 0.07373 0.08881 Alpha virt. eigenvalues -- 0.09877 0.11850 0.12833 0.13608 0.14145 Alpha virt. eigenvalues -- 0.15906 0.16947 0.19886 0.24149 0.25887 Alpha virt. eigenvalues -- 0.31565 0.32649 0.33204 0.34102 0.36521 Alpha virt. eigenvalues -- 0.36553 0.44131 0.45316 0.47958 0.47960 Alpha virt. eigenvalues -- 0.49408 0.49446 0.51411 0.57402 0.58383 Alpha virt. eigenvalues -- 0.60118 0.60667 0.65383 0.71649 0.75712 Alpha virt. eigenvalues -- 0.76165 0.79823 0.81586 0.82411 0.87784 Alpha virt. eigenvalues -- 0.88306 0.91495 0.99508 1.01074 1.12089 Alpha virt. eigenvalues -- 1.12337 1.20790 1.23228 1.44026 1.44341 Alpha virt. eigenvalues -- 1.59688 1.65198 1.69024 1.72564 1.79003 Alpha virt. eigenvalues -- 1.80539 1.88023 1.90975 1.95992 2.06581 Alpha virt. eigenvalues -- 2.13235 2.17080 2.18596 2.19872 2.21591 Alpha virt. eigenvalues -- 2.21711 2.21766 2.30305 2.32171 2.32370 Alpha virt. eigenvalues -- 2.36534 2.40601 2.53152 2.53904 2.60326 Alpha virt. eigenvalues -- 2.64988 2.68843 2.71824 2.81760 2.94864 Alpha virt. eigenvalues -- 3.07365 3.08501 3.09518 3.17521 3.23490 Alpha virt. eigenvalues -- 3.25908 3.31067 3.35043 3.35934 3.45187 Alpha virt. eigenvalues -- 3.59830 3.72742 4.15362 4.15493 4.17688 Alpha virt. eigenvalues -- 4.21113 7.87631 17.35117 17.52034 17.61851 Alpha virt. eigenvalues -- 23.90774 23.92400 189.03622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044970 0.241156 -0.045871 0.012093 -0.008958 -0.008958 2 S 0.241156 15.731071 0.241156 -0.042833 -0.050406 -0.050406 3 C -0.045871 0.241156 5.044970 0.394129 0.409662 0.409662 4 H 0.012093 -0.042833 0.394129 0.538609 -0.022987 -0.022987 5 H -0.008958 -0.050406 0.409662 -0.022987 0.583237 -0.050218 6 H -0.008958 -0.050406 0.409662 -0.022987 -0.050218 0.583237 7 H 0.394129 -0.042833 0.012093 -0.000219 -0.000150 -0.000150 8 H 0.409662 -0.050406 -0.008958 -0.000150 -0.003074 0.009680 9 H 0.409662 -0.050406 -0.008958 -0.000150 0.009680 -0.003074 7 8 9 1 C 0.394129 0.409662 0.409662 2 S -0.042833 -0.050406 -0.050406 3 C 0.012093 -0.008958 -0.008958 4 H -0.000219 -0.000150 -0.000150 5 H -0.000150 -0.003074 0.009680 6 H -0.000150 0.009680 -0.003074 7 H 0.538609 -0.022987 -0.022987 8 H -0.022987 0.583237 -0.050218 9 H -0.022987 -0.050218 0.583237 Mulliken charges: 1 1 C -0.447882 2 S 0.073907 3 C -0.447882 4 H 0.144497 5 H 0.133216 6 H 0.133216 7 H 0.144497 8 H 0.133216 9 H 0.133216 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036954 2 S 0.073907 3 C -0.036954 APT charges: 1 1 C 0.089893 2 S -0.089043 3 C 0.089893 4 H 0.012605 5 H -0.028989 6 H -0.028989 7 H 0.012605 8 H -0.028989 9 H -0.028989 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044521 2 S -0.089043 3 C 0.044521 Electronic spatial extent (au): = 275.6174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6314 Tot= 1.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1359 YY= -24.2732 ZZ= -28.7078 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7636 YY= 3.0991 ZZ= -1.3355 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.3182 XYY= 0.0000 XXY= -0.0000 XXZ= -3.5754 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.1828 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.3152 YYYY= -224.5790 ZZZZ= -113.8691 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -48.4152 XXZZ= -27.0209 YYZZ= -57.1648 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.101842615613D+02 E-N=-1.352123551717D+03 KE= 4.770581042757D+02 Symmetry A1 KE= 3.590515472455D+02 Symmetry A2 KE= 2.055090428822D+00 Symmetry B1 KE= 4.083973301928D+01 Symmetry B2 KE= 7.511173358213D+01 Exact polarizability: 40.326 0.000 54.248 0.000 0.000 45.401 Approx polarizability: 58.544 0.000 74.382 0.000 -0.000 65.993 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 --- -8.2705 -6.3415 -3.9780 -0.0041 -0.0029 -0.0018 Low frequencies --- 180.9626 181.1865 261.7017 Diagonal vibrational polarizability: 1.3858229 0.4079433 0.6608756 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 A1 Frequencies -- 180.9624 181.1862 261.7017 Red. masses -- 1.1010 1.0385 2.5252 Frc consts -- 0.0212 0.0201 0.1019 IR Inten -- 1.1620 0.0000 0.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.04 0.00 0.00 -0.00 0.19 0.11 2 16 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 3 6 0.04 0.00 -0.00 -0.04 -0.00 0.00 0.00 -0.19 0.11 4 1 0.47 0.00 -0.00 0.38 -0.00 0.00 -0.00 -0.03 0.37 5 1 -0.12 -0.27 0.22 -0.23 -0.22 0.27 -0.00 -0.38 0.11 6 1 -0.12 0.27 -0.22 -0.23 0.22 -0.27 0.00 -0.38 0.11 7 1 0.47 -0.00 -0.00 -0.38 0.00 0.00 0.00 0.03 0.37 8 1 -0.12 -0.27 -0.22 0.23 0.22 0.27 0.00 0.38 0.11 9 1 -0.12 0.27 0.22 0.23 -0.22 -0.27 -0.00 0.38 0.11 4 5 6 A1 B2 B2 Frequencies -- 674.5747 726.5266 913.6028 Red. masses -- 5.0755 6.7772 1.1685 Frc consts -- 1.3608 2.1077 0.5746 IR Inten -- 2.6129 0.0097 0.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.30 -0.20 0.00 -0.31 0.25 -0.00 0.04 0.07 2 16 -0.00 0.00 0.20 -0.00 0.27 -0.00 0.00 -0.01 0.00 3 6 0.00 -0.30 -0.20 0.00 -0.31 -0.25 -0.00 0.04 -0.07 4 1 -0.00 -0.38 -0.34 0.00 -0.27 -0.21 0.00 0.34 0.40 5 1 -0.01 -0.12 -0.18 -0.01 -0.21 -0.22 -0.04 -0.33 -0.04 6 1 0.01 -0.12 -0.18 0.01 -0.21 -0.22 0.04 -0.33 -0.04 7 1 0.00 0.38 -0.34 -0.00 -0.27 0.21 0.00 0.34 -0.40 8 1 0.01 0.12 -0.18 -0.01 -0.21 0.22 -0.04 -0.33 0.04 9 1 -0.01 0.12 -0.18 0.01 -0.21 0.22 0.04 -0.33 0.04 7 8 9 A2 B1 A1 Frequencies -- 952.4964 987.4794 1051.0924 Red. masses -- 1.1572 1.2156 1.3777 Frc consts -- 0.6186 0.6984 0.8968 IR Inten -- 0.0000 5.7363 13.3994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.00 0.09 0.00 0.00 -0.00 -0.06 -0.10 2 16 -0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.05 3 6 0.08 -0.00 -0.00 0.09 0.00 -0.00 -0.00 0.06 -0.10 4 1 -0.18 0.00 0.00 -0.16 0.00 0.00 0.00 0.36 0.37 5 1 -0.14 0.32 0.33 -0.14 0.31 0.34 -0.05 -0.33 -0.03 6 1 -0.14 -0.32 -0.33 -0.14 -0.31 -0.34 0.05 -0.33 -0.03 7 1 0.18 -0.00 -0.00 -0.16 0.00 -0.00 -0.00 -0.36 0.37 8 1 0.14 -0.32 0.33 -0.14 0.31 -0.34 0.05 0.33 -0.03 9 1 0.14 0.32 -0.33 -0.14 -0.31 0.34 -0.05 0.33 -0.03 10 11 12 B2 A1 A2 Frequencies -- 1342.1849 1366.1733 1463.4655 Red. masses -- 1.1558 1.1591 1.0511 Frc consts -- 1.2268 1.2747 1.3264 IR Inten -- 5.4938 1.1432 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.05 0.00 0.07 -0.05 0.04 -0.00 0.00 2 16 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.07 -0.05 -0.00 -0.07 -0.05 -0.04 0.00 0.00 4 1 -0.00 0.22 0.36 0.00 0.22 0.37 0.51 -0.00 -0.00 5 1 -0.11 0.35 0.15 -0.11 0.34 0.15 0.05 0.32 -0.09 6 1 0.11 0.35 0.15 0.11 0.34 0.15 0.05 -0.32 0.09 7 1 -0.00 0.22 -0.36 -0.00 -0.22 0.37 -0.51 0.00 -0.00 8 1 -0.11 0.35 -0.15 0.11 -0.34 0.15 -0.05 -0.32 -0.09 9 1 0.11 0.35 -0.15 -0.11 -0.34 0.15 -0.05 0.32 0.09 13 14 15 B1 B2 A1 Frequencies -- 1472.4903 1478.7502 1486.7637 Red. masses -- 1.0527 1.0570 1.0476 Frc consts -- 1.3448 1.3619 1.3643 IR Inten -- 15.8842 17.3696 0.5763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 2 16 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 3 6 -0.04 0.00 -0.00 0.00 0.02 -0.04 -0.00 0.02 -0.04 4 1 0.52 -0.00 -0.00 -0.00 -0.10 -0.21 0.00 -0.11 -0.22 5 1 0.04 0.32 -0.09 -0.27 -0.12 0.37 -0.27 -0.10 0.37 6 1 0.04 -0.32 0.09 0.27 -0.12 0.37 0.27 -0.10 0.37 7 1 0.52 -0.00 0.00 -0.00 -0.10 0.21 -0.00 0.11 -0.22 8 1 0.04 0.32 0.09 -0.27 -0.12 -0.37 0.27 0.10 0.37 9 1 0.04 -0.32 -0.09 0.27 -0.12 -0.37 -0.27 0.10 0.37 16 17 18 A1 B2 B1 Frequencies -- 3027.9765 3030.8675 3098.2388 Red. masses -- 1.0298 1.0300 1.1071 Frc consts -- 5.5629 5.5749 6.2616 IR Inten -- 35.2695 31.3867 26.9042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 -0.00 -0.02 0.03 -0.07 -0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.07 -0.00 0.00 4 1 0.00 0.27 -0.18 -0.00 0.27 -0.18 -0.01 0.00 -0.00 5 1 0.37 -0.02 0.24 0.37 -0.02 0.24 0.41 -0.01 0.29 6 1 -0.37 -0.02 0.24 -0.37 -0.02 0.24 0.41 0.01 -0.29 7 1 -0.00 -0.27 -0.18 -0.00 0.27 0.18 -0.01 0.00 0.00 8 1 -0.37 0.02 0.24 0.37 -0.02 -0.24 0.41 -0.01 -0.29 9 1 0.37 0.02 0.24 -0.37 -0.02 -0.24 0.41 0.01 0.29 19 20 21 A2 A1 B2 Frequencies -- 3105.8454 3122.1762 3123.1310 Red. masses -- 1.1078 1.1028 1.1025 Frc consts -- 6.2963 6.3340 6.3357 IR Inten -- 0.0000 12.0515 3.1753 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.00 0.00 0.04 0.05 0.00 -0.04 -0.05 2 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.07 0.00 -0.00 -0.00 -0.04 0.05 0.00 -0.04 0.05 4 1 -0.02 -0.00 0.00 0.00 0.52 -0.35 -0.00 0.53 -0.34 5 1 0.41 -0.02 0.29 -0.19 -0.00 -0.12 -0.19 -0.00 -0.12 6 1 0.41 0.02 -0.29 0.19 -0.00 -0.12 0.19 -0.00 -0.12 7 1 0.02 0.00 0.00 -0.00 -0.52 -0.35 -0.00 0.53 0.34 8 1 -0.41 0.02 0.29 0.19 0.00 -0.12 -0.19 -0.00 0.12 9 1 -0.41 -0.02 -0.29 -0.19 0.00 -0.12 0.19 -0.00 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 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: 62.01902 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 101.487300 243.618999 322.120789 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.85345 0.35553 0.26889 Rotational constants (GHZ): 17.78293 7.40805 5.60268 Zero-point vibrational energy 197669.1 (Joules/Mol) 47.24404 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 260.36 260.69 376.53 970.56 1045.31 (Kelvin) 1314.47 1370.43 1420.76 1512.29 1931.10 1965.62 2105.60 2118.59 2127.59 2139.12 4356.58 4360.74 4457.67 4468.62 4492.12 4493.49 Zero-point correction= 0.075288 (Hartree/Particle) Thermal correction to Energy= 0.080203 Thermal correction to Enthalpy= 0.081147 Thermal correction to Gibbs Free Energy= 0.048875 Sum of electronic and zero-point Energies= -477.996037 Sum of electronic and thermal Energies= -477.991122 Sum of electronic and thermal Enthalpies= -477.990178 Sum of electronic and thermal Free Energies= -478.022451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.328 15.298 67.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.294 Rotational 0.889 2.981 22.214 Vibrational 48.551 9.336 7.415 Vibration 1 0.630 1.866 2.318 Vibration 2 0.630 1.865 2.316 Vibration 3 0.669 1.743 1.650 Q Log10(Q) Ln(Q) Total Bot 0.330555D-22 -22.480756 -51.763853 Total V=0 0.141048D+13 12.149367 27.974951 Vib (Bot) 0.107799D-33 -33.967384 -78.212791 Vib (Bot) 1 0.110953D+01 0.045140 0.103939 Vib (Bot) 2 0.110808D+01 0.044569 0.102625 Vib (Bot) 3 0.741564D+00 -0.129852 -0.298994 Vib (V=0) 0.459980D+01 0.662739 1.526014 Vib (V=0) 1 0.171699D+01 0.234767 0.540572 Vib (V=0) 2 0.171566D+01 0.234432 0.539799 Vib (V=0) 3 0.139438D+01 0.144381 0.332450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191973D+08 7.283241 16.770283 Rotational 0.159730D+05 4.203386 9.678655 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038485 0.000000000 -0.000097421 2 16 -0.000047624 -0.000000000 0.000033675 3 6 0.000079021 0.000000000 0.000068757 4 1 -0.000030968 -0.000000000 -0.000029348 5 1 -0.000002417 0.000006403 -0.000014400 6 1 -0.000002417 -0.000006403 -0.000014400 7 1 0.000017347 -0.000000000 0.000038979 8 1 0.000012771 -0.000006403 0.000007078 9 1 0.000012771 0.000006403 0.000007078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097421 RMS 0.000033335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044499 RMS 0.000021019 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 --- 0.00413 0.00449 0.07638 0.07796 0.07936 Eigenvalues --- 0.08069 0.10424 0.10668 0.11828 0.12802 Eigenvalues --- 0.13965 0.14124 0.21184 0.22136 0.27972 Eigenvalues --- 0.33166 0.33292 0.33683 0.33807 0.34544 Eigenvalues --- 0.34556 Angle between quadratic step and forces= 17.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024202 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.88D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44325 0.00004 0.00000 0.00031 0.00031 3.44355 R2 2.05918 -0.00003 0.00000 -0.00011 -0.00011 2.05908 R3 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R4 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R5 3.44325 0.00004 0.00000 0.00031 0.00031 3.44355 R6 2.05918 -0.00003 0.00000 -0.00011 -0.00011 2.05908 R7 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R8 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 A1 1.86474 -0.00004 0.00000 -0.00033 -0.00033 1.86441 A2 1.93755 -0.00000 0.00000 -0.00007 -0.00007 1.93748 A3 1.93755 -0.00000 0.00000 -0.00007 -0.00007 1.93748 A4 1.90124 0.00002 0.00000 0.00025 0.00025 1.90149 A5 1.90124 0.00002 0.00000 0.00025 0.00025 1.90149 A6 1.92009 -0.00000 0.00000 -0.00003 -0.00003 1.92006 A7 1.74169 0.00003 0.00000 0.00018 0.00018 1.74187 A8 1.86474 -0.00004 0.00000 -0.00033 -0.00033 1.86441 A9 1.93755 -0.00000 0.00000 -0.00007 -0.00007 1.93748 A10 1.93755 -0.00000 0.00000 -0.00007 -0.00007 1.93748 A11 1.90124 0.00002 0.00000 0.00025 0.00025 1.90149 A12 1.90124 0.00002 0.00000 0.00025 0.00025 1.90149 A13 1.92009 -0.00000 0.00000 -0.00003 -0.00003 1.92006 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07079 0.00001 0.00000 0.00007 0.00007 -1.07072 D3 1.07079 -0.00001 0.00000 -0.00007 -0.00007 1.07072 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.07079 0.00001 0.00000 0.00007 0.00007 -1.07072 D6 1.07079 -0.00001 0.00000 -0.00007 -0.00007 1.07072 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000500 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-4.501875D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8221 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8221 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0907 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0907 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.8418 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.0134 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.0134 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.9328 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.9328 -DE/DX = 0.0 ! ! A6 A(8,1,9) 110.013 -DE/DX = 0.0 ! ! A7 A(1,2,3) 99.7915 -DE/DX = 0.0 ! ! A8 A(2,3,4) 106.8418 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.0134 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.0134 -DE/DX = 0.0 ! ! A11 A(4,3,5) 108.9328 -DE/DX = 0.0 ! ! A12 A(4,3,6) 108.9328 -DE/DX = 0.0 ! ! A13 A(5,3,6) 110.013 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -61.3517 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 61.3517 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -61.3517 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 61.3517 -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 0.641834D+00 0.163138D+01 0.544169D+01 x 0.524055D+00 0.133202D+01 0.444312D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.370563D+00 -0.941877D+00 -0.314176D+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 0.466582D+02 0.691404D+01 0.769290D+01 aniso 0.122034D+02 0.180836D+01 0.201208D+01 xx 0.483500D+02 0.716473D+01 0.797184D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.403258D+02 0.597566D+01 0.664882D+01 zx 0.417042D+01 0.617992D+00 0.687609D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.512989D+02 0.760172D+01 0.845805D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.12824246 -0.00000000 0.01814777 16 2.76188931 0.00000000 -2.19992402 6 5.39553615 0.00000000 0.01814777 1 7.12145566 0.00000000 -1.10499032 1 5.36662095 1.68845508 1.19977808 1 5.36662095 -1.68845508 1.19977808 1 -1.59767705 -0.00000000 -1.10499032 1 0.15715766 -1.68845508 1.19977808 1 0.15715766 1.68845508 1.19977808 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.641834D+00 0.163138D+01 0.544169D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.641834D+00 0.163138D+01 0.544169D+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 0.466582D+02 0.691404D+01 0.769290D+01 aniso 0.122034D+02 0.180836D+01 0.201208D+01 xx 0.542478D+02 0.803870D+01 0.894426D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.403258D+02 0.597566D+01 0.664882D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.454011D+02 0.672774D+01 0.748562D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6S1\ESSELMAN\24-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H6S dimethyl suflide\\0,1\C,0.0470218471,0.,0.049865380 6\S,-0.1067101229,0.,1.8654554515\C,1.6562886017,0.,2.3257122505\H,1.6 983167484,0.,3.4145745085\H,2.1580030556,-0.8934919478,1.952206412\H,2 .1580030556,0.8934919478,1.952206412\H,-0.9655579526,0.,-0.352713222\H 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DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:58:12 2026.