Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-77271/467/Gau-544380.inp" -scrdir="/scratch/webmo-77271/467/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 544381. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 thiacetaldehyde --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 H 2 B3 3 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.49172 B2 1.61419 B3 1.08887 B4 1.08597 B5 1.09181 B6 1.09181 A1 125.71288 A2 119.03327 A3 111.2405 A4 109.69777 A5 109.69777 D1 -180. D2 0. D3 -121.52636 D4 121.52636 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.491720 3 16 0 1.310645 0.000000 2.433961 4 1 0 -0.984803 0.000000 1.956264 5 1 0 1.012198 0.000000 -0.393429 6 1 0 -0.537491 0.876200 -0.368004 7 1 0 -0.537491 -0.876200 -0.368004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491720 0.000000 3 S 2.764409 1.614190 0.000000 4 H 2.190161 1.088870 2.344627 0.000000 5 H 1.085970 2.139704 2.843098 3.083678 0.000000 6 H 1.091810 2.124899 3.469055 2.523893 1.780423 7 H 1.091810 2.124899 3.469055 2.523893 1.780423 6 7 6 H 0.000000 7 H 1.752400 0.000000 Stoichiometry C2H4S Framework group CS[SG(C2H2S),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489898 0.697045 0.000000 2 6 0 -0.000000 0.623347 0.000000 3 16 0 -0.876338 -0.732249 0.000000 4 1 0 -0.512631 1.583996 0.000000 5 1 0 1.932854 -0.294479 0.000000 6 1 0 1.830898 1.252060 0.876200 7 1 0 1.830898 1.252060 -0.876200 --------------------------------------------------------------------- Rotational constants (GHZ): 48.9774732 5.7748811 5.3345482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 85 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 79 symmetry adapted basis functions of A' symmetry. There are 34 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 93.1547675179 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+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= 1.57D-04 NBF= 79 34 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 79 34 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=35854955. 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) = -476.843002922 A.U. after 12 cycles NFock= 12 Conv=0.11D-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 -- -88.83678 -10.24755 -10.18807 -7.92405 -5.88658 Alpha occ. eigenvalues -- -5.88599 -5.87749 -0.82646 -0.72008 -0.57457 Alpha occ. eigenvalues -- -0.46724 -0.44416 -0.41834 -0.37564 -0.30646 Alpha occ. eigenvalues -- -0.23073 Alpha virt. eigenvalues -- -0.08757 -0.00100 0.02445 0.03449 0.04425 Alpha virt. eigenvalues -- 0.04919 0.06859 0.07515 0.08593 0.09211 Alpha virt. eigenvalues -- 0.10799 0.11354 0.13028 0.15226 0.15853 Alpha virt. eigenvalues -- 0.18178 0.20123 0.22960 0.24079 0.32254 Alpha virt. eigenvalues -- 0.35094 0.35535 0.37274 0.39391 0.41040 Alpha virt. eigenvalues -- 0.42932 0.43348 0.43847 0.47560 0.49782 Alpha virt. eigenvalues -- 0.54898 0.56269 0.56371 0.59396 0.65223 Alpha virt. eigenvalues -- 0.67083 0.69429 0.72397 0.75142 0.81402 Alpha virt. eigenvalues -- 0.86552 0.86665 0.93602 1.07551 1.08506 Alpha virt. eigenvalues -- 1.14844 1.15073 1.24722 1.28253 1.34265 Alpha virt. eigenvalues -- 1.43403 1.64450 1.69051 1.71108 1.75998 Alpha virt. eigenvalues -- 1.82831 1.84983 1.88448 2.07832 2.14199 Alpha virt. eigenvalues -- 2.14308 2.16304 2.18235 2.24252 2.25485 Alpha virt. eigenvalues -- 2.27803 2.28913 2.31597 2.41009 2.55186 Alpha virt. eigenvalues -- 2.59562 2.62645 2.71741 2.77344 2.79136 Alpha virt. eigenvalues -- 3.08642 3.11790 3.20515 3.23930 3.26700 Alpha virt. eigenvalues -- 3.32533 3.34928 3.47855 3.48013 3.55560 Alpha virt. eigenvalues -- 3.56896 3.84950 4.18709 4.22600 4.42223 Alpha virt. eigenvalues -- 7.97368 17.31384 17.34969 17.60209 23.67680 Alpha virt. eigenvalues -- 23.97004 189.14063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060855 0.304836 -0.030652 -0.055646 0.424269 0.402996 2 C 0.304836 4.887565 0.424086 0.348329 -0.048270 -0.040717 3 S -0.030652 0.424086 15.853480 -0.049403 -0.001768 -0.001428 4 H -0.055646 0.348329 -0.049403 0.640231 0.006303 -0.001915 5 H 0.424269 -0.048270 -0.001768 0.006303 0.523600 -0.025726 6 H 0.402996 -0.040717 -0.001428 -0.001915 -0.025726 0.561844 7 H 0.402996 -0.040717 -0.001428 -0.001915 -0.025726 -0.033217 7 1 C 0.402996 2 C -0.040717 3 S -0.001428 4 H -0.001915 5 H -0.025726 6 H -0.033217 7 H 0.561844 Mulliken charges: 1 1 C -0.509655 2 C 0.164888 3 S -0.192888 4 H 0.114015 5 H 0.147317 6 H 0.138162 7 H 0.138162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086014 2 C 0.278902 3 S -0.192888 Electronic spatial extent (au): = 263.6007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6720 Y= 1.8452 Z= -0.0000 Tot= 2.4901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9473 YY= -25.5796 ZZ= -26.3138 XY= 0.6683 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6670 YY= 0.7006 ZZ= -0.0336 XY= 0.6683 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2880 YYY= 3.2347 ZZZ= -0.0000 XYY= -1.1296 XXY= 0.4095 XXZ= -0.0000 XZZ= 0.8509 YZZ= 0.6566 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -222.3523 YYYY= -128.3960 ZZZZ= -39.3470 XXXY= -47.7623 XXXZ= -0.0000 YYYX= -46.3055 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -52.1845 XXZZ= -40.7293 YYZZ= -26.5676 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -13.4309 N-N= 9.315476751795D+01 E-N=-1.315599263919D+03 KE= 4.759255256674D+02 Symmetry A' KE= 4.358174326817D+02 Symmetry A" KE= 4.010809298577D+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 thiacetaldehyde\\0,1\C\C,1,1.4 9172\S,2,1.61419,1,125.71288\H,2,1.08887,3,119.03327,1,-180.,0\H,1,1.0 8597,2,111.2405,3,0.,0\H,1,1.09181,2,109.69777,3,-121.52636,0\H,1,1.09 181,2,109.69777,3,121.52636,0\\Version=ES64L-G16RevC.01\State=1-A'\HF= -476.8430029\RMSD=1.096e-09\Dipole=-0.6925844,0.,-0.6928933\Quadrupole =0.4693656,-0.0249522,-0.4444134,0.,0.5446212,0.\PG=CS [SG(C2H2S1),X(H 2)]\\@ The archive entry for this job was punched. IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jul 14 05:46:39 2025.