Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379200/Gau-8959.inp" -scrdir="/scratch/webmo-13362/379200/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8960. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 ethanethiol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 S 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 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 1.5278 B2 1.84697 B3 1.35102 B4 1.09414 B5 1.09414 B6 1.09588 B7 1.09526 B8 1.09526 A1 109.44669 A2 97.016 A3 110.43916 A4 110.43916 A5 109.98998 A6 111.25336 A7 111.25336 D1 180. D2 120.04606 D3 -120.04606 D4 180. D5 -60.35393 D6 60.35393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 estimate D2E/DX2 ! ! R2 R(1,7) 1.0959 estimate D2E/DX2 ! ! R3 R(1,8) 1.0953 estimate D2E/DX2 ! ! R4 R(1,9) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.847 estimate D2E/DX2 ! ! R6 R(2,5) 1.0941 estimate D2E/DX2 ! ! R7 R(2,6) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.351 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.99 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.2534 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.2534 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.0173 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.0173 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.1894 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4467 estimate D2E/DX2 ! ! A8 A(1,2,5) 110.4392 estimate D2E/DX2 ! ! A9 A(1,2,6) 110.4392 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.035 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.035 estimate D2E/DX2 ! ! A12 A(5,2,6) 108.4123 estimate D2E/DX2 ! ! A13 A(2,3,4) 97.016 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -59.9539 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 59.9539 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -60.3539 estimate D2E/DX2 ! ! D5 D(8,1,2,5) 59.6921 estimate D2E/DX2 ! ! D6 D(8,1,2,6) 179.6 estimate D2E/DX2 ! ! D7 D(9,1,2,3) 60.3539 estimate D2E/DX2 ! ! D8 D(9,1,2,5) -179.6 estimate D2E/DX2 ! ! D9 D(9,1,2,6) -59.6921 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(5,2,3,4) 59.0978 estimate D2E/DX2 ! ! D12 D(6,2,3,4) -59.0978 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.527799 3 16 0 1.741602 0.000000 2.142710 4 1 0 1.450784 0.000000 3.462059 5 1 0 -0.513344 0.887490 1.909888 6 1 0 -0.513344 -0.887490 1.909888 7 1 0 -1.029853 0.000000 -0.374632 8 1 0 0.504914 0.887147 -0.397024 9 1 0 0.504914 -0.887147 -0.397024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527799 0.000000 3 S 2.761229 1.846969 0.000000 4 H 3.753749 2.417878 1.351021 0.000000 5 H 2.167679 1.094145 2.434467 2.656063 0.000000 6 H 2.167679 1.094145 2.434467 2.656063 1.774980 7 H 1.095877 2.163294 3.744059 4.568781 2.504686 8 H 1.095261 2.178741 2.960857 4.071145 2.521645 9 H 1.095261 2.178741 2.960857 4.071145 3.083509 6 7 8 9 6 H 0.000000 7 H 2.504686 0.000000 8 H 3.083509 1.772862 0.000000 9 H 2.521645 1.772862 1.774294 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 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 1.522405 0.706138 0.000000 2 6 0 0.000000 0.834408 0.000000 3 16 0 -0.758960 -0.849419 0.000000 4 1 0 -2.049235 -0.448858 0.000000 5 1 0 -0.337641 1.378019 0.887490 6 1 0 -0.337641 1.378019 -0.887490 7 1 0 1.982178 1.700902 0.000000 8 1 0 1.875636 0.169674 0.887147 9 1 0 1.875636 0.169674 -0.887147 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5753174 5.3549075 4.7805938 Standard basis: 6-31G(d) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.6982648534 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 61 RedAO= T EigKep= 1.09D-02 NBF= 44 17 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=2758401. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -478.012894093 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.86936 -10.22124 -10.18832 -7.93271 -5.89776 Alpha occ. eigenvalues -- -5.89416 -5.88693 -0.79795 -0.70380 -0.60285 Alpha occ. eigenvalues -- -0.46076 -0.45773 -0.39127 -0.36647 -0.36552 Alpha occ. eigenvalues -- -0.32320 -0.23376 Alpha virt. eigenvalues -- 0.02701 0.07248 0.11398 0.14090 0.14510 Alpha virt. eigenvalues -- 0.17140 0.18054 0.20676 0.35888 0.37458 Alpha virt. eigenvalues -- 0.39119 0.39319 0.48678 0.53233 0.59441 Alpha virt. eigenvalues -- 0.60477 0.61852 0.67226 0.73846 0.77659 Alpha virt. eigenvalues -- 0.86032 0.86777 0.87589 0.89266 0.91670 Alpha virt. eigenvalues -- 0.95755 0.98010 0.99663 1.11332 1.17064 Alpha virt. eigenvalues -- 1.48191 1.52354 1.56180 1.91352 1.97545 Alpha virt. eigenvalues -- 1.98266 2.19592 2.25942 2.30595 2.30715 Alpha virt. eigenvalues -- 2.57750 3.90544 4.13563 4.35862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060861 0.368034 -0.051889 0.002727 -0.033137 -0.033137 2 C 0.368034 5.130683 0.263195 -0.014264 0.372542 0.372542 3 S -0.051889 0.263195 15.716662 0.249615 -0.048250 -0.048250 4 H 0.002727 -0.014264 0.249615 0.677896 -0.002481 -0.002481 5 H -0.033137 0.372542 -0.048250 -0.002481 0.580016 -0.040795 6 H -0.033137 0.372542 -0.048250 -0.002481 -0.040795 0.580016 7 H 0.374947 -0.029244 0.004729 -0.000112 -0.003384 -0.003384 8 H 0.381589 -0.037222 0.001038 0.000012 -0.004596 0.005040 9 H 0.381589 -0.037222 0.001038 0.000012 0.005040 -0.004596 7 8 9 1 C 0.374947 0.381589 0.381589 2 C -0.029244 -0.037222 -0.037222 3 S 0.004729 0.001038 0.001038 4 H -0.000112 0.000012 0.000012 5 H -0.003384 -0.004596 0.005040 6 H -0.003384 0.005040 -0.004596 7 H 0.558386 -0.029212 -0.029212 8 H -0.029212 0.547240 -0.030323 9 H -0.029212 -0.030323 0.547240 Mulliken charges: 1 1 C -0.451583 2 C -0.389044 3 S -0.087889 4 H 0.089075 5 H 0.175044 6 H 0.175044 7 H 0.156486 8 H 0.166434 9 H 0.166434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037770 2 C -0.038956 3 S 0.001187 Electronic spatial extent (au): = 301.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0377 Y= 1.7982 Z= 0.0000 Tot= 1.7986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5176 YY= -28.2116 ZZ= -28.8423 XY= -0.2050 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6729 YY= -1.0212 ZZ= -1.6518 XY= -0.2050 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5149 YYY= 2.8741 ZZZ= 0.0000 XYY= 0.2351 XXY= -1.1533 XXZ= 0.0000 XZZ= 1.4118 YZZ= 2.5847 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.9360 YYYY= -154.8831 ZZZZ= -48.3985 XXXY= -46.2843 XXXZ= 0.0000 YYYX= -48.2004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6635 XXZZ= -44.0251 YYZZ= -35.5196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.6239 N-N= 1.066982648534D+02 E-N=-1.343798754027D+03 KE= 4.758883367411D+02 Symmetry A' KE= 4.333208976549D+02 Symmetry A" KE= 4.256743908617D+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 0.000229090 0.000000000 0.000114012 2 6 -0.000974222 0.000000000 -0.000277982 3 16 0.000490150 0.000000000 0.000130440 4 1 -0.000011834 0.000000000 -0.000065211 5 1 0.000140517 -0.000066959 -0.000003382 6 1 0.000140517 0.000066959 -0.000003382 7 1 0.000015028 0.000000000 0.000097677 8 1 -0.000014623 -0.000067048 0.000003915 9 1 -0.000014623 0.000067048 0.000003915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974222 RMS 0.000229429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470267 RMS 0.000115453 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00398 0.05012 0.05498 0.05651 Eigenvalues --- 0.05730 0.11036 0.13603 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22009 0.22740 0.25560 Eigenvalues --- 0.29628 0.34142 0.34212 0.34212 0.34338 Eigenvalues --- 0.34338 RFO step: Lambda=-2.23755973D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060033 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 4.09D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88712 -0.00022 0.00000 -0.00074 -0.00074 2.88638 R2 2.07091 -0.00005 0.00000 -0.00014 -0.00014 2.07077 R3 2.06974 -0.00006 0.00000 -0.00018 -0.00018 2.06956 R4 2.06974 -0.00006 0.00000 -0.00018 -0.00018 2.06956 R5 3.49027 0.00047 0.00000 0.00207 0.00207 3.49233 R6 2.06763 -0.00012 0.00000 -0.00035 -0.00035 2.06728 R7 2.06763 -0.00012 0.00000 -0.00035 -0.00035 2.06728 R8 2.55306 -0.00006 0.00000 -0.00023 -0.00023 2.55283 A1 1.91969 -0.00013 0.00000 -0.00087 -0.00087 1.91881 A2 1.94174 0.00004 0.00000 0.00029 0.00029 1.94203 A3 1.94174 0.00004 0.00000 0.00029 0.00029 1.94203 A4 1.88526 0.00004 0.00000 0.00021 0.00021 1.88547 A5 1.88526 0.00004 0.00000 0.00021 0.00021 1.88547 A6 1.88826 -0.00004 0.00000 -0.00013 -0.00013 1.88813 A7 1.91021 -0.00023 0.00000 -0.00132 -0.00132 1.90889 A8 1.92753 0.00010 0.00000 0.00071 0.00071 1.92823 A9 1.92753 0.00010 0.00000 0.00071 0.00071 1.92823 A10 1.90302 0.00002 0.00000 -0.00044 -0.00044 1.90258 A11 1.90302 0.00002 0.00000 -0.00044 -0.00044 1.90258 A12 1.89215 0.00000 0.00000 0.00078 0.00078 1.89293 A13 1.69325 -0.00007 0.00000 -0.00044 -0.00044 1.69281 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04639 -0.00006 0.00000 -0.00094 -0.00094 -1.04734 D3 1.04639 0.00006 0.00000 0.00094 0.00094 1.04734 D4 -1.05337 -0.00001 0.00000 -0.00012 -0.00012 -1.05349 D5 1.04182 -0.00007 0.00000 -0.00106 -0.00106 1.04076 D6 3.13461 0.00005 0.00000 0.00082 0.00083 3.13544 D7 1.05337 0.00001 0.00000 0.00012 0.00012 1.05349 D8 -3.13461 -0.00005 0.00000 -0.00082 -0.00083 -3.13544 D9 -1.04182 0.00007 0.00000 0.00106 0.00106 -1.04076 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03145 0.00001 0.00000 0.00021 0.00021 1.03166 D12 -1.03145 -0.00001 0.00000 -0.00021 -0.00021 -1.03166 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.119056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000236 0.000000 0.000234 2 6 0 -0.001081 0.000000 1.527643 3 16 0 1.741832 0.000000 2.142126 4 1 0 1.451055 0.000000 3.461359 5 1 0 -0.513695 0.887588 1.909950 6 1 0 -0.513695 -0.887588 1.909950 7 1 0 -1.029551 0.000000 -0.374359 8 1 0 0.505285 0.887028 -0.396619 9 1 0 0.505285 -0.887028 -0.396619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527409 0.000000 3 S 2.760590 1.848063 0.000000 4 H 3.752900 2.418255 1.350899 0.000000 5 H 2.167707 1.093958 2.434979 2.656110 0.000000 6 H 2.167707 1.093958 2.434979 2.656110 1.775176 7 H 1.095802 2.162258 3.743429 4.567947 2.504394 8 H 1.095165 2.178533 2.959914 4.070048 2.521623 9 H 1.095165 2.178533 2.959914 4.070048 3.083479 6 7 8 9 6 H 0.000000 7 H 2.504394 0.000000 8 H 3.083479 1.772861 0.000000 9 H 2.521623 1.772861 1.774056 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 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 1.521905 0.705919 0.000000 2 6 0 0.000000 0.835470 0.000000 3 16 0 -0.758645 -0.849699 0.000000 4 1 0 -2.048807 -0.449188 0.000000 5 1 0 -0.337920 1.378372 0.887588 6 1 0 -0.337920 1.378372 -0.887588 7 1 0 1.981635 1.700620 0.000000 8 1 0 1.874954 0.169334 0.887028 9 1 0 1.874954 0.169334 -0.887028 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5470507 5.3563721 4.7809621 Standard basis: 6-31G(d) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.6935066966 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 61 RedAO= T EigKep= 1.08D-02 NBF= 44 17 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/379200/Gau-8960.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000066 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=2758401. 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) = -478.012895503 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0045 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 0.000031438 0.000000000 0.000038599 2 6 -0.000312560 0.000000000 -0.000141741 3 16 0.000164769 0.000000000 0.000078405 4 1 0.000016249 0.000000000 0.000010368 5 1 0.000064087 -0.000005331 0.000018639 6 1 0.000064087 0.000005331 0.000018639 7 1 -0.000015439 0.000000000 -0.000026462 8 1 -0.000006315 -0.000005281 0.000001777 9 1 -0.000006315 0.000005281 0.000001777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312560 RMS 0.000077931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197606 RMS 0.000040204 Search for a local minimum. Step number 2 out of a maximum of 43 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 DE= -1.41D-06 DEPred=-1.12D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-03 DXNew= 5.0454D-01 1.1889D-02 Trust test= 1.26D+00 RLast= 3.96D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00398 0.04777 0.05021 0.05517 Eigenvalues --- 0.05655 0.10469 0.13597 0.15887 0.16000 Eigenvalues --- 0.16000 0.16945 0.17940 0.23710 0.25771 Eigenvalues --- 0.30347 0.34051 0.34212 0.34239 0.34338 Eigenvalues --- 0.34702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54914602D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35195 -0.35195 Iteration 1 RMS(Cart)= 0.00034798 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.34D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88638 -0.00001 -0.00026 0.00010 -0.00016 2.88622 R2 2.07077 0.00002 -0.00005 0.00012 0.00007 2.07084 R3 2.06956 -0.00001 -0.00006 0.00001 -0.00005 2.06951 R4 2.06956 -0.00001 -0.00006 0.00001 -0.00005 2.06951 R5 3.49233 0.00020 0.00073 0.00072 0.00144 3.49378 R6 2.06728 -0.00003 -0.00012 -0.00003 -0.00016 2.06713 R7 2.06728 -0.00003 -0.00012 -0.00003 -0.00016 2.06713 R8 2.55283 0.00001 -0.00008 0.00010 0.00001 2.55284 A1 1.91881 0.00003 -0.00031 0.00049 0.00018 1.91899 A2 1.94203 0.00000 0.00010 -0.00012 -0.00001 1.94202 A3 1.94203 0.00000 0.00010 -0.00012 -0.00001 1.94202 A4 1.88547 -0.00001 0.00008 -0.00012 -0.00005 1.88542 A5 1.88547 -0.00001 0.00008 -0.00012 -0.00005 1.88542 A6 1.88813 0.00000 -0.00005 -0.00001 -0.00006 1.88807 A7 1.90889 0.00001 -0.00046 0.00020 -0.00026 1.90863 A8 1.92823 0.00003 0.00025 0.00027 0.00051 1.92875 A9 1.92823 0.00003 0.00025 0.00027 0.00051 1.92875 A10 1.90258 -0.00004 -0.00016 -0.00050 -0.00065 1.90192 A11 1.90258 -0.00004 -0.00016 -0.00050 -0.00065 1.90192 A12 1.89293 0.00001 0.00027 0.00024 0.00051 1.89344 A13 1.69281 0.00004 -0.00016 0.00044 0.00028 1.69309 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04734 -0.00002 -0.00033 -0.00032 -0.00065 -1.04799 D3 1.04734 0.00002 0.00033 0.00032 0.00065 1.04799 D4 -1.05349 0.00000 -0.00004 0.00009 0.00005 -1.05345 D5 1.04076 -0.00002 -0.00037 -0.00023 -0.00061 1.04016 D6 3.13544 0.00003 0.00029 0.00041 0.00070 3.13614 D7 1.05349 0.00000 0.00004 -0.00009 -0.00005 1.05345 D8 -3.13544 -0.00003 -0.00029 -0.00041 -0.00070 -3.13614 D9 -1.04076 0.00002 0.00037 0.00023 0.00061 -1.04016 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03166 -0.00002 0.00008 -0.00014 -0.00007 1.03160 D12 -1.03166 0.00002 -0.00008 0.00014 0.00007 -1.03160 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.487261D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8481 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.094 -DE/DX = 0.0 ! ! R7 R(2,6) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3509 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9399 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.2702 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.2702 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.0295 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0295 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3712 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.4797 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.4797 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.0095 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.0095 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.457 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.9906 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.008 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.008 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.3607 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 59.6313 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.6473 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.3607 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.6473 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -59.6313 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.11 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.11 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000236 0.000000 0.000234 2 6 0 -0.001081 0.000000 1.527643 3 16 0 1.741832 0.000000 2.142126 4 1 0 1.451055 0.000000 3.461359 5 1 0 -0.513695 0.887588 1.909950 6 1 0 -0.513695 -0.887588 1.909950 7 1 0 -1.029551 0.000000 -0.374359 8 1 0 0.505285 0.887028 -0.396619 9 1 0 0.505285 -0.887028 -0.396619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527409 0.000000 3 S 2.760590 1.848063 0.000000 4 H 3.752900 2.418255 1.350899 0.000000 5 H 2.167707 1.093958 2.434979 2.656110 0.000000 6 H 2.167707 1.093958 2.434979 2.656110 1.775176 7 H 1.095802 2.162258 3.743429 4.567947 2.504394 8 H 1.095165 2.178533 2.959914 4.070048 2.521623 9 H 1.095165 2.178533 2.959914 4.070048 3.083479 6 7 8 9 6 H 0.000000 7 H 2.504394 0.000000 8 H 3.083479 1.772861 0.000000 9 H 2.521623 1.772861 1.774056 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 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 1.521905 0.705919 0.000000 2 6 0 0.000000 0.835470 0.000000 3 16 0 -0.758645 -0.849699 0.000000 4 1 0 -2.048807 -0.449188 0.000000 5 1 0 -0.337920 1.378372 0.887588 6 1 0 -0.337920 1.378372 -0.887588 7 1 0 1.981635 1.700620 0.000000 8 1 0 1.874954 0.169334 0.887028 9 1 0 1.874954 0.169334 -0.887028 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5470507 5.3563721 4.7809621 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.86932 -10.22126 -10.18827 -7.93267 -5.89771 Alpha occ. eigenvalues -- -5.89412 -5.88689 -0.79790 -0.70376 -0.60291 Alpha occ. eigenvalues -- -0.46085 -0.45768 -0.39139 -0.36635 -0.36554 Alpha occ. eigenvalues -- -0.32318 -0.23377 Alpha virt. eigenvalues -- 0.02691 0.07243 0.11399 0.14093 0.14509 Alpha virt. eigenvalues -- 0.17138 0.18063 0.20695 0.35879 0.37465 Alpha virt. eigenvalues -- 0.39140 0.39323 0.48662 0.53225 0.59426 Alpha virt. eigenvalues -- 0.60486 0.61832 0.67244 0.73846 0.77666 Alpha virt. eigenvalues -- 0.86019 0.86778 0.87611 0.89267 0.91663 Alpha virt. eigenvalues -- 0.95765 0.97998 0.99664 1.11345 1.17077 Alpha virt. eigenvalues -- 1.48204 1.52307 1.56187 1.91386 1.97501 Alpha virt. eigenvalues -- 1.98294 2.19582 2.25933 2.30592 2.30786 Alpha virt. eigenvalues -- 2.57769 3.90544 4.13571 4.35863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060851 0.368078 -0.051999 0.002728 -0.033124 -0.033124 2 C 0.368078 5.130538 0.263188 -0.014266 0.372566 0.372566 3 S -0.051999 0.263188 15.717090 0.249584 -0.048195 -0.048195 4 H 0.002728 -0.014266 0.249584 0.677928 -0.002468 -0.002468 5 H -0.033124 0.372566 -0.048195 -0.002468 0.579761 -0.040742 6 H -0.033124 0.372566 -0.048195 -0.002468 -0.040742 0.579761 7 H 0.374929 -0.029344 0.004751 -0.000112 -0.003387 -0.003387 8 H 0.381629 -0.037203 0.001016 0.000013 -0.004595 0.005040 9 H 0.381629 -0.037203 0.001016 0.000013 0.005040 -0.004595 7 8 9 1 C 0.374929 0.381629 0.381629 2 C -0.029344 -0.037203 -0.037203 3 S 0.004751 0.001016 0.001016 4 H -0.000112 0.000013 0.000013 5 H -0.003387 -0.004595 0.005040 6 H -0.003387 0.005040 -0.004595 7 H 0.558477 -0.029191 -0.029191 8 H -0.029191 0.547141 -0.030343 9 H -0.029191 -0.030343 0.547141 Mulliken charges: 1 1 C -0.451598 2 C -0.388920 3 S -0.088257 4 H 0.089049 5 H 0.175143 6 H 0.175143 7 H 0.156455 8 H 0.166493 9 H 0.166493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037842 2 C -0.038635 3 S 0.000792 Electronic spatial extent (au): = 301.0497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0371 Y= 1.7995 Z= 0.0000 Tot= 1.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5209 YY= -28.2094 ZZ= -28.8414 XY= -0.2076 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6697 YY= -1.0188 ZZ= -1.6508 XY= -0.2076 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5095 YYY= 2.8771 ZZZ= 0.0000 XYY= 0.2321 XXY= -1.1574 XXZ= 0.0000 XZZ= 1.4120 YZZ= 2.5884 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8396 YYYY= -154.9615 ZZZZ= -48.3948 XXXY= -46.2844 XXXZ= 0.0000 YYYX= -48.1856 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6644 XXZZ= -44.0032 YYZZ= -35.5304 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.6184 N-N= 1.066935066966D+02 E-N=-1.343790174747D+03 KE= 4.758889167617D+02 Symmetry A' KE= 4.333213338553D+02 Symmetry A" KE= 4.256758290640D+01 B after Tr= 0.000411 0.000000 0.000256 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C C,1,B1 S,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,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=1.5274089 B2=1.84806309 B3=1.35089851 B4=1.09395789 B5=1.09395789 B6=1.09580191 B7=1.09516484 B8=1.09516484 A1=109.37124517 A2=96.99060519 A3=110.47971852 A4=110.47971852 A5=109.93986595 A6=111.27015151 A7=111.27015151 D1=180. D2=119.9919987 D3=-119.9919987 D4=180. D5=-60.36071623 D6=60.36071623 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H6S1\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6S ethanethiol\\0 ,1\C,0.0000415807,0.,0.0003451903\C,-0.0012756833,0.,1.5277535225\S,1. 7416378566,0.,2.1422366993\H,1.4508602168,0.,3.4614694901\H,-0.5138893 796,0.8875877934,1.9100609685\H,-0.5138893796,-0.8875877934,1.91006096 85\H,-1.0297455028,0.,-0.3742484502\H,0.505090902,0.8870281582,-0.3965 07758\H,0.505090902,-0.8870281582,-0.396507758\\Version=EM64L-G09RevD. 01\State=1-A'\HF=-478.0128955\RMSD=4.194e-09\RMSF=7.793e-05\Dipole=-0. 7042537,0.,0.0739921\Quadrupole=-0.7639821,-1.2273395,1.9913216,0.,0.0 772542,0.\PG=CS [SG(C2H2S1),X(H4)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 4 minutes 12.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:23:05 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379200/Gau-8960.chk" ----------------- C2H6S ethanethiol ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0002360134,0.,0.0002342922 C,0,-0.0010812506,0.,1.5276426243 S,0,1.7418322893,0.,2.1421258011 H,0,1.4510546495,0.,3.4613585919 H,0,-0.5136949469,0.8875877934,1.9099500703 H,0,-0.5136949469,-0.8875877934,1.9099500703 H,0,-1.0295510701,0.,-0.3743593484 H,0,0.5052853347,0.8870281582,-0.3966186562 H,0,0.5052853347,-0.8870281582,-0.3966186562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0952 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.8481 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.094 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.094 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3509 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.9399 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.2702 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.2702 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.0295 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0295 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.182 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.3712 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 110.4797 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 110.4797 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 109.0095 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 109.0095 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.457 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 96.9906 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -60.008 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 60.008 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -60.3607 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,5) 59.6313 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,6) 179.6473 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 60.3607 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,5) -179.6473 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,6) -59.6313 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,4) 59.11 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,4) -59.11 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000236 0.000000 0.000234 2 6 0 -0.001081 0.000000 1.527643 3 16 0 1.741832 0.000000 2.142126 4 1 0 1.451055 0.000000 3.461359 5 1 0 -0.513695 0.887588 1.909950 6 1 0 -0.513695 -0.887588 1.909950 7 1 0 -1.029551 0.000000 -0.374359 8 1 0 0.505285 0.887028 -0.396619 9 1 0 0.505285 -0.887028 -0.396619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527409 0.000000 3 S 2.760590 1.848063 0.000000 4 H 3.752900 2.418255 1.350899 0.000000 5 H 2.167707 1.093958 2.434979 2.656110 0.000000 6 H 2.167707 1.093958 2.434979 2.656110 1.775176 7 H 1.095802 2.162258 3.743429 4.567947 2.504394 8 H 1.095165 2.178533 2.959914 4.070048 2.521623 9 H 1.095165 2.178533 2.959914 4.070048 3.083479 6 7 8 9 6 H 0.000000 7 H 2.504394 0.000000 8 H 3.083479 1.772861 0.000000 9 H 2.521623 1.772861 1.774056 0.000000 Stoichiometry C2H6S Framework group CS[SG(C2H2S),X(H4)] Deg. of freedom 13 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 1.521905 0.705919 0.000000 2 6 0 0.000000 0.835470 0.000000 3 16 0 -0.758645 -0.849699 0.000000 4 1 0 -2.048807 -0.449188 0.000000 5 1 0 -0.337920 1.378372 0.887588 6 1 0 -0.337920 1.378372 -0.887588 7 1 0 1.981635 1.700620 0.000000 8 1 0 1.874954 0.169334 0.887028 9 1 0 1.874954 0.169334 -0.887028 --------------------------------------------------------------------- Rotational constants (GHZ): 28.5470507 5.3563721 4.7809621 Standard basis: 6-31G(d) (6D, 7F) There are 44 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 44 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 106.6935066966 Hartrees. NAtoms= 9 NActive= 9 NUniq= 7 SFac= 1.65D+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= 61 RedAO= T EigKep= 1.08D-02 NBF= 44 17 NBsUse= 61 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 Initial guess from the checkpoint file: "/scratch/webmo-13362/379200/Gau-8960.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=2758401. 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) = -478.012895503 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0045 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 61 NBasis= 61 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 61 NOA= 17 NOB= 17 NVA= 44 NVB= 44 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=2730307. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.12D-15 4.17D-09 XBig12= 2.83D+01 2.51D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.12D-15 4.17D-09 XBig12= 2.15D+00 6.24D-01. 24 vectors produced by pass 2 Test12= 3.12D-15 4.17D-09 XBig12= 3.46D-02 4.45D-02. 24 vectors produced by pass 3 Test12= 3.12D-15 4.17D-09 XBig12= 9.69D-05 2.11D-03. 24 vectors produced by pass 4 Test12= 3.12D-15 4.17D-09 XBig12= 7.14D-08 5.49D-05. 9 vectors produced by pass 5 Test12= 3.12D-15 4.17D-09 XBig12= 3.37D-11 8.83D-07. 3 vectors produced by pass 6 Test12= 3.12D-15 4.17D-09 XBig12= 1.87D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 37.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.86932 -10.22126 -10.18827 -7.93267 -5.89771 Alpha occ. eigenvalues -- -5.89412 -5.88689 -0.79790 -0.70376 -0.60291 Alpha occ. eigenvalues -- -0.46085 -0.45768 -0.39139 -0.36635 -0.36554 Alpha occ. eigenvalues -- -0.32318 -0.23377 Alpha virt. eigenvalues -- 0.02691 0.07243 0.11399 0.14093 0.14509 Alpha virt. eigenvalues -- 0.17138 0.18063 0.20695 0.35879 0.37465 Alpha virt. eigenvalues -- 0.39140 0.39323 0.48662 0.53225 0.59426 Alpha virt. eigenvalues -- 0.60486 0.61832 0.67244 0.73846 0.77666 Alpha virt. eigenvalues -- 0.86019 0.86778 0.87611 0.89267 0.91663 Alpha virt. eigenvalues -- 0.95765 0.97998 0.99664 1.11345 1.17077 Alpha virt. eigenvalues -- 1.48204 1.52307 1.56187 1.91386 1.97501 Alpha virt. eigenvalues -- 1.98294 2.19582 2.25933 2.30592 2.30786 Alpha virt. eigenvalues -- 2.57769 3.90544 4.13571 4.35863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.060851 0.368078 -0.051999 0.002728 -0.033124 -0.033124 2 C 0.368078 5.130538 0.263188 -0.014266 0.372566 0.372566 3 S -0.051999 0.263188 15.717091 0.249584 -0.048195 -0.048195 4 H 0.002728 -0.014266 0.249584 0.677927 -0.002468 -0.002468 5 H -0.033124 0.372566 -0.048195 -0.002468 0.579761 -0.040742 6 H -0.033124 0.372566 -0.048195 -0.002468 -0.040742 0.579761 7 H 0.374929 -0.029344 0.004751 -0.000112 -0.003387 -0.003387 8 H 0.381629 -0.037203 0.001016 0.000013 -0.004595 0.005040 9 H 0.381629 -0.037203 0.001016 0.000013 0.005040 -0.004595 7 8 9 1 C 0.374929 0.381629 0.381629 2 C -0.029344 -0.037203 -0.037203 3 S 0.004751 0.001016 0.001016 4 H -0.000112 0.000013 0.000013 5 H -0.003387 -0.004595 0.005040 6 H -0.003387 0.005040 -0.004595 7 H 0.558477 -0.029191 -0.029191 8 H -0.029191 0.547141 -0.030343 9 H -0.029191 -0.030343 0.547141 Mulliken charges: 1 1 C -0.451598 2 C -0.388920 3 S -0.088257 4 H 0.089049 5 H 0.175143 6 H 0.175143 7 H 0.156455 8 H 0.166493 9 H 0.166493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037842 2 C -0.038635 3 S 0.000792 APT charges: 1 1 C 0.060247 2 C 0.234538 3 S -0.120533 4 H -0.018865 5 H -0.063242 6 H -0.063242 7 H -0.019832 8 H -0.004535 9 H -0.004535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031345 2 C 0.108053 3 S -0.139398 Electronic spatial extent (au): = 301.0497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0371 Y= 1.7995 Z= 0.0000 Tot= 1.7999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5209 YY= -28.2094 ZZ= -28.8414 XY= -0.2076 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6697 YY= -1.0188 ZZ= -1.6508 XY= -0.2076 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5095 YYY= 2.8771 ZZZ= 0.0000 XYY= 0.2321 XXY= -1.1574 XXZ= 0.0000 XZZ= 1.4120 YZZ= 2.5884 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -203.8396 YYYY= -154.9615 ZZZZ= -48.3948 XXXY= -46.2844 XXXZ= 0.0000 YYYX= -48.1856 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.6644 XXZZ= -44.0032 YYZZ= -35.5304 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -19.6184 N-N= 1.066935066966D+02 E-N=-1.343790175326D+03 KE= 4.758889169169D+02 Symmetry A' KE= 4.333213339824D+02 Symmetry A" KE= 4.256758293442D+01 Exact polarizability: 42.223 5.611 39.872 0.000 0.000 30.126 Approx polarizability: 55.464 5.653 54.865 0.000 0.000 41.714 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 --- -36.0081 -0.0052 -0.0044 -0.0018 9.2308 16.9847 Low frequencies --- 161.8196 258.2819 302.3405 Diagonal vibrational polarizability: 0.9668356 1.3305127 21.9161453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A' Frequencies -- 161.4361 258.2667 302.3342 Red. masses -- 1.0705 1.0981 3.1922 Frc consts -- 0.0164 0.0432 0.1719 IR Inten -- 20.5152 0.8719 2.7377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.19 0.22 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.08 0.15 -0.13 0.00 3 16 0.00 0.00 0.04 0.00 0.00 0.02 -0.15 -0.07 0.00 4 1 0.00 0.00 -0.94 0.00 0.00 0.27 -0.03 0.32 0.00 5 1 0.03 0.00 0.04 -0.04 0.04 -0.13 0.10 -0.14 -0.01 6 1 -0.03 0.00 0.04 0.04 -0.04 -0.13 0.10 -0.14 0.01 7 1 0.00 0.00 0.14 0.00 0.00 0.59 -0.15 0.38 0.00 8 1 0.03 -0.16 -0.14 -0.10 -0.46 -0.22 0.37 0.35 0.00 9 1 -0.03 0.16 -0.14 0.10 0.46 -0.22 0.37 0.35 0.00 4 5 6 A' A" A' Frequencies -- 666.0840 800.7592 866.1640 Red. masses -- 3.9998 1.1117 1.1503 Frc consts -- 1.0455 0.4200 0.5085 IR Inten -- 1.9605 4.2921 2.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 0.00 0.00 0.00 0.03 -0.08 0.03 0.00 2 6 0.07 0.40 0.00 0.00 0.00 0.09 0.04 0.01 0.00 3 16 -0.07 -0.17 0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 4 1 -0.13 -0.34 0.00 0.00 0.00 0.04 0.30 0.87 0.00 5 1 0.02 0.32 0.03 -0.34 0.34 -0.25 -0.08 -0.06 0.00 6 1 0.02 0.32 -0.03 0.34 -0.34 -0.25 -0.08 -0.06 0.00 7 1 0.58 -0.17 0.00 0.00 0.00 -0.17 0.17 -0.08 0.00 8 1 -0.15 -0.14 -0.01 0.38 -0.07 -0.17 -0.20 -0.07 -0.01 9 1 -0.15 -0.14 0.01 -0.38 0.07 -0.17 -0.20 -0.07 0.01 7 8 9 A' A" A' Frequencies -- 1002.1756 1062.0296 1125.2408 Red. masses -- 1.9529 1.2049 1.7480 Frc consts -- 1.1556 0.8007 1.3040 IR Inten -- 3.6896 0.3704 2.1126 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.06 0.00 0.00 0.00 -0.07 -0.09 0.14 0.00 2 6 -0.19 -0.06 0.00 0.00 0.00 0.11 0.16 -0.11 0.00 3 16 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 4 1 0.01 0.06 0.00 0.00 0.00 0.02 -0.16 -0.47 0.00 5 1 -0.41 -0.18 -0.01 0.27 0.52 -0.10 0.05 -0.18 -0.01 6 1 -0.41 -0.18 0.01 -0.27 -0.52 -0.10 0.05 -0.18 0.01 7 1 0.66 -0.15 0.00 0.00 0.00 0.20 0.44 -0.11 0.00 8 1 -0.01 -0.16 -0.05 -0.32 0.06 0.10 -0.42 -0.18 -0.06 9 1 -0.01 -0.16 0.05 0.32 -0.06 0.10 -0.42 -0.18 0.06 10 11 12 A" A' A' Frequencies -- 1286.7702 1326.4219 1443.6247 Red. masses -- 1.2303 1.2895 1.2278 Frc consts -- 1.2002 1.3367 1.5075 IR Inten -- 0.5719 48.2124 2.9622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.06 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.08 0.12 0.09 0.00 -0.02 -0.01 0.00 3 16 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.04 -0.10 0.00 0.01 0.03 0.00 5 1 0.57 0.17 0.04 -0.53 -0.40 0.03 0.01 0.07 -0.03 6 1 -0.57 -0.17 0.04 -0.53 -0.40 -0.03 0.01 0.07 0.03 7 1 0.00 0.00 -0.19 -0.23 0.05 0.00 -0.50 0.28 0.00 8 1 0.32 -0.10 -0.08 0.03 0.09 0.07 -0.52 -0.12 0.18 9 1 -0.32 0.10 -0.08 0.03 0.09 -0.07 -0.52 -0.12 -0.18 13 14 15 A' A" A' Frequencies -- 1519.8779 1524.9183 1535.0465 Red. masses -- 1.0848 1.0378 1.0528 Frc consts -- 1.4765 1.4218 1.4616 IR Inten -- 3.4076 7.3522 1.9028 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.05 0.00 2 6 -0.06 0.05 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 5 1 0.33 -0.43 0.41 0.04 -0.01 0.00 -0.04 0.12 -0.11 6 1 0.33 -0.43 -0.41 -0.04 0.01 0.00 -0.04 0.12 0.11 7 1 0.07 -0.03 0.00 0.00 0.00 0.70 0.31 -0.18 0.00 8 1 -0.07 0.12 0.10 0.35 0.36 0.05 -0.16 0.49 0.38 9 1 -0.07 0.12 -0.10 -0.35 -0.36 0.05 -0.16 0.49 -0.38 16 17 18 A' A' A' Frequencies -- 2674.5605 3056.5005 3075.4268 Red. masses -- 1.0387 1.0350 1.0577 Frc consts -- 4.3775 5.6971 5.8940 IR Inten -- 27.1063 20.5179 23.9359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 3 16 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.95 -0.30 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.21 0.32 0.58 6 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.21 0.32 -0.58 7 1 0.00 0.00 0.00 0.25 0.56 0.00 -0.05 -0.11 0.00 8 1 0.00 0.00 0.00 0.17 -0.27 0.45 0.02 -0.02 0.05 9 1 0.00 0.00 0.00 0.17 -0.27 -0.45 0.02 -0.02 -0.05 19 20 21 A" A' A" Frequencies -- 3115.8539 3124.2162 3139.2023 Red. masses -- 1.1070 1.1016 1.1068 Frc consts -- 6.3322 6.3351 6.4265 IR Inten -- 0.0539 26.2929 35.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.09 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.07 -0.01 0.01 0.00 0.00 0.00 0.06 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.17 0.26 0.44 0.03 -0.05 -0.08 0.15 -0.22 -0.36 6 1 0.17 -0.26 0.44 0.03 -0.05 0.08 -0.15 0.22 -0.36 7 1 0.00 0.00 0.01 -0.32 -0.70 0.00 0.00 0.00 0.01 8 1 -0.14 0.23 -0.36 0.14 -0.20 0.36 -0.17 0.27 -0.44 9 1 0.14 -0.23 -0.36 0.14 -0.20 -0.36 0.17 -0.27 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 16 and mass 31.97207 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 -- 63.219883 336.933503 377.484943 X 0.783308 -0.621633 0.000000 Y 0.621633 0.783308 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.37004 0.25707 0.22945 Rotational constants (GHZ): 28.54705 5.35637 4.78096 Zero-point vibrational energy 197784.0 (Joules/Mol) 47.27152 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.27 371.59 434.99 958.35 1152.11 (Kelvin) 1246.22 1441.91 1528.02 1618.97 1851.37 1908.42 2077.05 2186.76 2194.01 2208.59 3848.09 4397.62 4424.85 4483.01 4495.04 4516.61 Zero-point correction= 0.075332 (Hartree/Particle) Thermal correction to Energy= 0.080076 Thermal correction to Enthalpy= 0.081021 Thermal correction to Gibbs Free Energy= 0.048454 Sum of electronic and zero-point Energies= -477.937564 Sum of electronic and thermal Energies= -477.932819 Sum of electronic and thermal Enthalpies= -477.931875 Sum of electronic and thermal Free Energies= -477.964442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.249 14.898 68.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.294 Rotational 0.889 2.981 23.601 Vibrational 48.471 8.936 6.647 Vibration 1 0.622 1.890 2.533 Vibration 2 0.667 1.749 1.673 Vibration 3 0.694 1.669 1.404 Q Log10(Q) Ln(Q) Total Bot 0.516252D-22 -22.287138 -51.318033 Total V=0 0.230720D+13 12.363086 28.467057 Vib (Bot) 0.837768D-34 -34.076876 -78.464907 Vib (Bot) 1 0.125174D+01 0.097514 0.224534 Vib (Bot) 2 0.752698D+00 -0.123379 -0.284091 Vib (Bot) 3 0.628199D+00 -0.201902 -0.464898 Vib (V=0) 0.374410D+01 0.573348 1.320182 Vib (V=0) 1 0.184791D+01 0.266680 0.614053 Vib (V=0) 2 0.140363D+01 0.147254 0.339065 Vib (V=0) 3 0.130289D+01 0.114908 0.264586 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191974D+08 7.283243 16.770286 Rotational 0.320993D+05 4.506495 10.376589 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031422 0.000000000 0.000038593 2 6 -0.000312573 0.000000000 -0.000141732 3 16 0.000164769 0.000000000 0.000078418 4 1 0.000016253 0.000000000 0.000010357 5 1 0.000064091 -0.000005334 0.000018636 6 1 0.000064091 0.000005334 0.000018636 7 1 -0.000015431 0.000000000 -0.000026460 8 1 -0.000006311 -0.000005277 0.000001776 9 1 -0.000006311 0.000005277 0.000001776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312573 RMS 0.000077932 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197611 RMS 0.000040205 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 --- 0.00186 0.00310 0.04561 0.04739 0.04744 Eigenvalues --- 0.05159 0.08898 0.11451 0.12796 0.13193 Eigenvalues --- 0.15828 0.17039 0.19386 0.24523 0.26496 Eigenvalues --- 0.30708 0.33671 0.33897 0.34037 0.34530 Eigenvalues --- 0.34935 Angle between quadratic step and forces= 34.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032379 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 9.92D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88638 -0.00001 0.00000 -0.00023 -0.00023 2.88615 R2 2.07077 0.00002 0.00000 0.00008 0.00008 2.07085 R3 2.06956 -0.00001 0.00000 -0.00002 -0.00002 2.06954 R4 2.06956 -0.00001 0.00000 -0.00002 -0.00002 2.06954 R5 3.49233 0.00020 0.00000 0.00145 0.00145 3.49378 R6 2.06728 -0.00003 0.00000 -0.00014 -0.00014 2.06715 R7 2.06728 -0.00003 0.00000 -0.00014 -0.00014 2.06715 R8 2.55283 0.00001 0.00000 0.00003 0.00003 2.55286 A1 1.91881 0.00003 0.00000 0.00027 0.00027 1.91908 A2 1.94203 0.00000 0.00000 -0.00004 -0.00004 1.94199 A3 1.94203 0.00000 0.00000 -0.00004 -0.00004 1.94199 A4 1.88547 -0.00001 0.00000 -0.00009 -0.00009 1.88538 A5 1.88547 -0.00001 0.00000 -0.00009 -0.00009 1.88538 A6 1.88813 0.00000 0.00000 -0.00001 -0.00001 1.88812 A7 1.90889 0.00001 0.00000 -0.00020 -0.00020 1.90869 A8 1.92823 0.00003 0.00000 0.00055 0.00055 1.92878 A9 1.92823 0.00003 0.00000 0.00055 0.00055 1.92878 A10 1.90258 -0.00004 0.00000 -0.00073 -0.00073 1.90184 A11 1.90258 -0.00004 0.00000 -0.00073 -0.00073 1.90184 A12 1.89293 0.00001 0.00000 0.00053 0.00053 1.89346 A13 1.69281 0.00004 0.00000 0.00001 0.00001 1.69282 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04734 -0.00002 0.00000 -0.00069 -0.00069 -1.04802 D3 1.04734 0.00002 0.00000 0.00069 0.00069 1.04802 D4 -1.05349 0.00000 0.00000 0.00004 0.00004 -1.05346 D5 1.04076 -0.00002 0.00000 -0.00065 -0.00065 1.04011 D6 3.13544 0.00003 0.00000 0.00072 0.00072 3.13616 D7 1.05349 0.00000 0.00000 -0.00004 -0.00004 1.05346 D8 -3.13544 -0.00003 0.00000 -0.00072 -0.00072 -3.13616 D9 -1.04076 0.00002 0.00000 0.00065 0.00065 -1.04011 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.03166 -0.00002 0.00000 -0.00010 -0.00010 1.03156 D12 -1.03166 0.00002 0.00000 0.00010 0.00010 -1.03156 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-2.530734D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0952 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.8481 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.094 -DE/DX = 0.0 ! ! R7 R(2,6) 1.094 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3509 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9399 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.2702 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.2702 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.0295 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0295 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.182 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.3712 -DE/DX = 0.0 ! ! A8 A(1,2,5) 110.4797 -DE/DX = 0.0 ! ! A9 A(1,2,6) 110.4797 -DE/DX = 0.0 ! ! A10 A(3,2,5) 109.0095 -DE/DX = 0.0 ! ! A11 A(3,2,6) 109.0095 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.457 -DE/DX = 0.0 ! ! A13 A(2,3,4) 96.9906 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -60.008 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 60.008 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -60.3607 -DE/DX = 0.0 ! ! D5 D(8,1,2,5) 59.6313 -DE/DX = 0.0 ! ! D6 D(8,1,2,6) 179.6473 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 60.3607 -DE/DX = 0.0 ! ! D8 D(9,1,2,5) -179.6473 -DE/DX = 0.0 ! ! D9 D(9,1,2,6) -59.6313 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(5,2,3,4) 59.11 -DE/DX = 0.0 ! ! D12 D(6,2,3,4) -59.11 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H6S1\BESSELMAN\23-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H6S ethanethiol\\0,1\C,0.0002360134,0.,0.0002342922\C,-0.0010812 506,0.,1.5276426243\S,1.7418322893,0.,2.1421258011\H,1.4510546495,0.,3 .4613585919\H,-0.5136949469,0.8875877934,1.9099500703\H,-0.5136949469, -0.8875877934,1.9099500703\H,-1.0295510701,0.,-0.3743593484\H,0.505285 3347,0.8870281582,-0.3966186562\H,0.5052853347,-0.8870281582,-0.396618 6562\\Version=EM64L-G09RevD.01\State=1-A'\HF=-478.0128955\RMSD=1.343e- 09\RMSF=7.793e-05\ZeroPoint=0.075332\Thermal=0.0800764\Dipole=-0.70425 39,0.,0.0739923\DipoleDeriv=0.0135113,0.,-0.1127075,0.,0.1056879,0.,0. 0201309,0.,0.0615427,0.4046633,0.,0.1638031,0.,0.1312757,0.,0.2778491, 0.,0.1676741,-0.0734655,0.,-0.1252101,0.,-0.2690819,0.,-0.2021448,0.,- 0.0190508,-0.051282,0.,0.0870714,0.,0.150221,0.,-0.0062854,0.,-0.15553 37,-0.1279247,0.0865211,-0.0235715,0.07731,-0.0378172,-0.0594008,-0.01 97373,-0.0454025,-0.0239855,-0.1279247,-0.0865211,-0.0235715,-0.07731, -0.0378172,0.0594008,-0.0197373,0.0454025,-0.0239855,-0.11211,0.,-0.08 58933,0.,0.0803523,0.,-0.0877347,0.,-0.0277387,0.0372661,-0.0775712,0. 0600397,-0.0678507,-0.0614103,0.0645341,0.0188297,0.0336664,0.0105387, 0.0372661,0.0775712,0.0600397,0.0678507,-0.0614103,-0.0645341,0.018829 7,-0.0336664,0.0105387\Polar=40.8278631,0.,30.125896,5.7284864,0.,41.2 67212\PG=CS [SG(C2H2S1),X(H4)]\NImag=0\\0.58137497,0.,0.58290620,-0.00 440719,0.,0.47821746,-0.07459386,0.,0.00786938,0.39605308,0.,-0.083588 03,0.,0.,0.58321550,0.00415388,0.,-0.20039083,-0.08254299,0.,0.4540034 3,-0.00192755,0.,-0.00719967,-0.12672149,0.,0.01018518,0.21299620,0.,0 .00203735,0.,0.,-0.03267351,0.,0.,0.02169490,-0.02987375,0.,-0.0119599 7,-0.02188786,0.,-0.04673814,-0.03131309,0.,0.30465326,-0.00759175,0., -0.00049607,0.00571896,0.,-0.02681461,-0.04167305,0.,0.07787674,0.0403 5410,0.,-0.00079577,0.,0.,0.00009894,0.,0.,-0.00136097,0.,0.,0.0010048 9,-0.00426948,0.,0.00027925,0.00411295,0.,-0.00873560,0.04901170,0.,-0 .24593079,-0.04962219,0.,0.25353636,0.00125401,-0.00119268,-0.00021619 ,-0.10004862,0.10377213,0.04793496,-0.02353906,0.01636118,0.00251631,0 .00162031,-0.00069696,0.00021463,0.11025648,-0.00112752,0.00180620,0.0 0073759,0.09823430,-0.23455348,-0.07574570,-0.00249472,0.00565662,0.00 145970,0.00033623,-0.00025942,0.00045602,-0.10620086,0.24613539,0.0160 6222,-0.02901427,-0.01311362,0.04578367,-0.07254268,-0.07968799,-0.011 54284,0.00705372,0.00187936,0.00053865,0.00022525,0.00045942,-0.044806 78,0.08312714,0.08955164,0.00125401,0.00119268,-0.00021619,-0.10004862 ,-0.10377213,0.04793496,-0.02353906,-0.01636118,0.00251631,0.00162031, 0.00069696,0.00021463,0.00919354,0.01205909,-0.00544835,0.11025648,0.0 0112752,0.00180620,-0.00073760,-0.09823430,-0.23455348,0.07574570,0.00 249472,0.00565662,-0.00145970,-0.00033623,-0.00025942,-0.00045602,-0.0 1205909,-0.02112137,0.00995630,0.10620086,0.24613539,0.01606222,0.0290 1427,-0.01311362,0.04578367,0.07254268,-0.07968799,-0.01154284,-0.0070 5372,0.00187936,0.00053865,-0.00022525,0.00045942,-0.00544835,-0.00995 630,0.00513617,-0.04480678,-0.08312714,0.08955164,-0.28526136,0.,-0.08 253117,0.00090149,0.,0.00015516,0.00220429,0.,0.00067615,0.00007318,0. ,0.00009466,0.00050449,-0.00024591,-0.00042711,0.00050449,0.00024591,- 0.00042711,0.30769502,0.,-0.04909204,0.,0.,-0.00140248,0.,0.,-0.000219 29,0.,0.,0.00093854,0.,-0.00020358,0.00000543,0.00008120,0.00020358,0. 00000543,-0.00008120,0.,0.04730919,-0.08223280,0.,-0.07712194,-0.03220 987,0.,-0.01186677,0.00188923,0.,-0.00563877,-0.00232935,0.,-0.0009094 1,0.00026764,-0.00046731,0.00133758,0.00026764,0.00046731,0.00133758,0 .09106504,0.,0.08476760,-0.10725425,-0.09948793,0.04359855,-0.00063047 ,0.00137376,-0.00050326,0.00109985,0.00055468,-0.00025541,-0.00006103, -0.00004027,0.00012155,-0.00034840,-0.00015984,0.00013533,0.00110724,0 .00040077,-0.00029479,-0.01331080,-0.02598402,0.01164124,0.11110287,-0 .09941659,-0.22754005,0.07587013,0.00113299,0.00172827,-0.00032932,0.0 0009230,-0.00039586,0.00044363,0.00029806,0.00031661,-0.00009947,0.000 27034,0.00083865,0.00041189,0.00005047,0.00149197,-0.00070144,0.000845 61,0.00122760,-0.00146226,0.11003484,0.24290097,0.04225245,0.07404580, -0.08139836,0.01654552,0.02998698,-0.01344806,0.00025617,0.00048427,0. 00092784,0.00015409,-0.00048581,0.00042068,-0.00006341,-0.00028224,0.0 0145389,-0.00039880,-0.00067110,-0.00701644,-0.00430281,-0.01022119,0. 00404706,-0.04746924,-0.08349493,0.09069317,-0.10725425,0.09948793,0.0 4359855,-0.00063047,-0.00137376,-0.00050326,0.00109985,-0.00055468,-0. 00025541,-0.00006103,0.00004027,0.00012155,0.00110724,-0.00040077,-0.0 0029479,-0.00034840,0.00015984,0.00013533,-0.01331080,0.02598402,0.011 64124,0.00829498,-0.01330801,-0.00697397,0.11110287,0.09941659,-0.2275 4005,-0.07587013,-0.00113299,0.00172827,0.00032932,-0.00009230,-0.0003 9586,-0.00044363,-0.00029806,0.00031661,0.00009947,-0.00005047,0.00149 197,0.00070144,-0.00027034,0.00083865,-0.00041189,-0.00084561,0.001227 60,0.00146226,0.01330801,-0.02056817,-0.00936178,-0.11003484,0.2429009 7,0.04225245,-0.07404580,-0.08139836,0.01654552,-0.02998698,-0.0134480 6,0.00025617,-0.00048427,0.00092784,0.00015409,0.00048581,0.00042068,- 0.00039880,0.00067110,-0.00701644,-0.00006341,0.00028224,0.00145389,-0 .00430281,0.01022119,0.00404706,-0.00697397,0.00936178,0.00432022,-0.0 4746924,0.08349493,0.09069317\\-0.00003142,0.,-0.00003859,0.00031257,0 .,0.00014173,-0.00016477,0.,-0.00007842,-0.00001625,0.,-0.00001036,-0. 00006409,0.00000533,-0.00001864,-0.00006409,-0.00000533,-0.00001864,0. 00001543,0.,0.00002646,0.00000631,0.00000528,-0.00000178,0.00000631,-0 .00000528,-0.00000178\\\@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:23:44 2019.