Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/465/Gau-543790.inp" -scrdir="/scratch/webmo-77271/465/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 543791. 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 14-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------- #N B3LYP/6-311+G(2d,p) SP ------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=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; 99/5=1,9=1/99; ------------------------- C2H4S syn vinyl mercaptan ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 S 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 3 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.08115 B2 1.3327 B3 1.75221 B4 1.33663 B5 1.08206 B6 1.07962 A1 122.05669 A2 127.33692 A3 96.56932 A4 120.75551 A5 117.86762 D1 0. D2 0. D3 -180. D4 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.081150 3 6 0 1.129494 0.000000 -0.707341 4 16 0 2.769599 0.000000 -0.090658 5 1 0 2.445399 0.000000 1.206059 6 1 0 1.104923 0.000000 -1.789122 7 1 0 -0.954416 0.000000 -0.504647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081150 0.000000 3 C 1.332700 2.115292 0.000000 4 S 2.771082 3.007293 1.752210 0.000000 5 H 2.726638 2.448587 2.322220 1.336630 0.000000 6 H 2.102811 3.075600 1.082060 2.378219 3.281461 7 H 1.079620 1.850855 2.093745 3.746955 3.805951 6 7 6 H 0.000000 7 H 2.427088 0.000000 Stoichiometry C2H4S Framework group CS[SG(C2H4S)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293366 1.083341 0.000000 2 1 0 2.071234 0.332471 0.000000 3 6 0 0.000000 0.761947 0.000000 4 16 0 -0.695378 -0.846372 -0.000000 5 1 0 0.462746 -1.513701 -0.000000 6 1 0 -0.761257 1.530935 -0.000000 7 1 0 1.593134 2.120510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 50.3043108 5.8659614 5.2533686 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 83 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 113 basis functions, 172 primitive gaussians, 119 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 93.6528097364 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 113 RedAO= T EigKep= 9.68D-05 NBF= 83 30 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 83 30 ExpMin= 4.05D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=35855013. 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) = -476.838245430 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.86307 -10.21247 -10.17254 -7.94994 -5.91378 Alpha occ. eigenvalues -- -5.90979 -5.90423 -0.82062 -0.71870 -0.58508 Alpha occ. eigenvalues -- -0.47411 -0.45791 -0.38636 -0.35208 -0.33559 Alpha occ. eigenvalues -- -0.23328 Alpha virt. eigenvalues -- -0.01503 -0.00688 0.01360 0.01909 0.02927 Alpha virt. eigenvalues -- 0.05633 0.06379 0.06999 0.08842 0.08875 Alpha virt. eigenvalues -- 0.10270 0.11696 0.12086 0.14089 0.16136 Alpha virt. eigenvalues -- 0.17037 0.19180 0.25080 0.28225 0.31620 Alpha virt. eigenvalues -- 0.32548 0.33021 0.36091 0.36152 0.38298 Alpha virt. eigenvalues -- 0.41254 0.43380 0.49454 0.53656 0.53908 Alpha virt. eigenvalues -- 0.58352 0.59092 0.62904 0.63879 0.64759 Alpha virt. eigenvalues -- 0.69526 0.69891 0.74064 0.74798 0.78377 Alpha virt. eigenvalues -- 0.80136 0.86580 0.93436 0.96613 1.07089 Alpha virt. eigenvalues -- 1.18313 1.19160 1.27826 1.34734 1.40282 Alpha virt. eigenvalues -- 1.46586 1.52851 1.67850 1.69137 1.69946 Alpha virt. eigenvalues -- 1.71214 1.87258 1.89673 1.99481 2.01525 Alpha virt. eigenvalues -- 2.09572 2.12950 2.17432 2.17543 2.24017 Alpha virt. eigenvalues -- 2.25215 2.38153 2.39918 2.45050 2.53400 Alpha virt. eigenvalues -- 2.69728 2.70576 2.73423 2.79604 2.86383 Alpha virt. eigenvalues -- 2.92263 3.08684 3.08713 3.22630 3.24611 Alpha virt. eigenvalues -- 3.27318 3.33609 3.38052 3.53426 3.62988 Alpha virt. eigenvalues -- 3.64573 3.76554 3.88998 4.15584 4.77092 Alpha virt. eigenvalues -- 7.98853 17.29745 17.38314 17.59751 23.71211 Alpha virt. eigenvalues -- 24.07405 189.15254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930884 0.411557 0.631136 0.049822 0.006078 -0.013650 2 H 0.411557 0.585907 -0.039514 -0.017219 0.004674 0.007607 3 C 0.631136 -0.039514 4.755870 0.195060 -0.044604 0.383668 4 S 0.049822 -0.017219 0.195060 15.646900 0.293836 -0.064948 5 H 0.006078 0.004674 -0.044604 0.293836 0.645819 0.005522 6 H -0.013650 0.007607 0.383668 -0.064948 0.005522 0.587117 7 H 0.398287 -0.039821 -0.032922 0.013344 0.000019 -0.011191 7 1 C 0.398287 2 H -0.039821 3 C -0.032922 4 S 0.013344 5 H 0.000019 6 H -0.011191 7 H 0.574021 Mulliken charges: 1 1 C -0.414114 2 H 0.086810 3 C 0.151306 4 S -0.116796 5 H 0.088657 6 H 0.105874 7 H 0.098263 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.229041 3 C 0.257180 4 S -0.028139 Electronic spatial extent (au): = 261.0139 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7637 Y= 0.2497 Z= -0.0000 Tot= 0.8035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4426 YY= -23.6227 ZZ= -30.0301 XY= -2.0502 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9226 YY= 2.7425 ZZ= -3.6650 XY= -2.0502 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0888 YYY= -1.4964 ZZZ= -0.0000 XYY= 1.2945 XXY= 1.1928 XXZ= 0.0000 XZZ= -0.7043 YZZ= -1.0463 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -152.8605 YYYY= -165.5215 ZZZZ= -41.7324 XXXY= -52.9635 XXXZ= -0.0000 YYYX= -48.8429 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -53.3790 XXZZ= -36.5325 YYZZ= -41.7668 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -20.4638 N-N= 9.365280973639D+01 E-N=-1.316420236907D+03 KE= 4.759187602059D+02 Symmetry A' KE= 4.349980140463D+02 Symmetry A" KE= 4.092074615958D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-16\SP\RB3LYP\6-311+G(2d,p)\C2H4S1\ESSELMAN\14-Jul-2 025\0\\#N B3LYP/6-311+G(2d,p) SP\\C2H4S syn vinyl mercaptan\\0,1\C\H,1 ,1.08115\C,1,1.3327,2,122.05669\S,3,1.75221,1,127.33692,2,0.,0\H,4,1.3 3663,3,96.56932,1,0.,0\H,3,1.08206,1,120.75551,2,-180.,0\H,1,1.07962,2 ,117.86762,3,-180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-476.8382 454\RMSD=8.766e-09\Dipole=-0.2793512,0.,0.147954\Quadrupole=-0.136987, -2.7248453,2.8618323,0.,0.7299201,0.\PG=CS [SG(C2H4S1)]\\@ The archive entry for this job was punched. ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 27.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 05:38:15 2025.