Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 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=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Dimethyl sulfide ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46984 -0.00072 -1.41041 S -0.51789 0.00016 0.41502 C 1.27416 0.00048 0.76586 H -1.50604 -0.00099 -1.7589 H 0.03066 -0.8954 -1.79436 H 0.0305 0.89367 -1.79523 H 1.3885 0.00102 1.85309 H 1.75827 0.89485 0.36076 H 1.75841 -0.89422 0.36165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469844 -0.000724 -1.410412 2 16 0 -0.517885 0.000160 0.415018 3 6 0 1.274156 0.000475 0.765859 4 1 0 -1.506042 -0.000985 -1.758896 5 1 0 0.030661 -0.895403 -1.794356 6 1 0 0.030501 0.893669 -1.795228 7 1 0 1.388501 0.001022 1.853091 8 1 0 1.758265 0.894849 0.360762 9 1 0 1.758407 -0.894224 0.361650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.826062 0.000000 3 C 2.788852 1.826062 0.000000 4 H 1.093228 2.387961 3.755515 0.000000 5 H 1.094700 2.446277 2.983887 1.778397 0.000000 6 H 1.094701 2.446278 2.983898 1.778396 1.789073 7 H 3.755516 2.387962 1.093228 4.628697 3.993893 8 H 2.983887 2.446277 1.094700 3.993892 3.291527 9 H 2.983897 2.446278 1.094701 3.993897 2.762873 6 7 8 9 6 H 0.000000 7 H 3.993898 0.000000 8 H 2.762873 1.778397 0.000000 9 H 3.291556 1.778396 1.789073 0.000000 Stoichiometry C2H6S Framework group C2[C2(S),X(C2H6)] Deg. of freedom 11 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.394426 -0.515356 2 16 0 0.000000 0.000000 0.663661 3 6 0 0.000000 1.394426 -0.515356 4 1 0 0.000008 -2.314348 0.075314 5 1 0 0.894532 -1.381431 -1.146238 6 1 0 -0.894541 -1.381442 -1.146227 7 1 0 -0.000008 2.314348 0.075314 8 1 0 -0.894532 1.381431 -1.146238 9 1 0 0.894541 1.381442 -1.146227 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6210289 7.3905889 5.5775056 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 -2.635082838117 -0.973881282228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 0.000000000000 -2.635082838117 -0.973881282228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 0.000000000000 -2.635082838117 -0.973881282228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 -2.635082838117 -0.973881282228 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 0.000000000000 0.000000000000 1.254136852461 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S2 Shell 6 SP 6 bf 17 - 20 0.000000000000 0.000000000000 1.254136852461 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S2 Shell 7 SP 3 bf 21 - 24 0.000000000000 0.000000000000 1.254136852461 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S2 Shell 8 SP 1 bf 25 - 28 0.000000000000 0.000000000000 1.254136852461 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 0.000000000000 0.000000000000 1.254136852461 0.6500000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 0.000000000000 2.635082838117 -0.973881282228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 11 SP 3 bf 36 - 39 0.000000000000 2.635082838117 -0.973881282228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 12 SP 1 bf 40 - 43 0.000000000000 2.635082838117 -0.973881282228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 0.000000000000 2.635082838117 -0.973881282228 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 14 S 3 bf 50 - 50 0.000015838830 -4.373484455577 0.142322627027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 15 S 1 bf 51 - 51 0.000015838830 -4.373484455577 0.142322627027 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 1.690420426520 -2.610525891114 -2.166076181493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 17 S 1 bf 53 - 53 1.690420426520 -2.610525891114 -2.166076181493 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 -1.690436960517 -2.610547291812 -2.166054282832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 19 S 1 bf 55 - 55 -1.690436960517 -2.610547291812 -2.166054282832 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 -0.000015838830 4.373484455577 0.142322627027 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 21 S 1 bf 57 - 57 -0.000015838830 4.373484455577 0.142322627027 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 22 S 3 bf 58 - 58 -1.690420426520 2.610525891114 -2.166076181493 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 23 S 1 bf 59 - 59 -1.690420426520 2.610525891114 -2.166076181493 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 24 S 3 bf 60 - 60 1.690436960517 2.610547291812 -2.166054282832 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 25 S 1 bf 61 - 61 1.690436960517 2.610547291812 -2.166054282832 0.1612777588D+00 0.1000000000D+01 There are 32 symmetry adapted basis functions of A symmetry. There are 29 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8946107482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 4.35D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 32 29 NBsUse= 61 1.00D-06 NBFU= 32 29 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2438684. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -478.013808508 A.U. after 12 cycles Convg = 0.4768D-08 -V/T = 2.0045 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2220284. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.34D-15 Conv= 1.00D-12. Inverted reduced A of dimension 103 with in-core refinement. Isotropic polarizability for W= 0.000000 38.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86757 -10.20842 -10.20841 -7.92853 -5.89391 Alpha occ. eigenvalues -- -5.89013 -5.88277 -0.79113 -0.70352 -0.59689 Alpha occ. eigenvalues -- -0.43902 -0.43686 -0.42354 -0.40804 -0.36201 Alpha occ. eigenvalues -- -0.31031 -0.21701 Alpha virt. eigenvalues -- 0.04385 0.08531 0.09904 0.12976 0.14638 Alpha virt. eigenvalues -- 0.15972 0.16717 0.18114 0.37539 0.39364 Alpha virt. eigenvalues -- 0.40132 0.40260 0.44900 0.51647 0.56128 Alpha virt. eigenvalues -- 0.58979 0.59648 0.75471 0.82168 0.82966 Alpha virt. eigenvalues -- 0.85881 0.87689 0.89010 0.90629 0.90893 Alpha virt. eigenvalues -- 0.91500 0.93163 0.98068 1.03371 1.23083 Alpha virt. eigenvalues -- 1.30590 1.67496 1.68292 1.71863 1.75291 Alpha virt. eigenvalues -- 2.09170 2.19610 2.20858 2.24447 2.24665 Alpha virt. eigenvalues -- 2.24733 3.91399 4.19170 4.19708 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (B)--O (A)--O (A)--O (B)--O EIGENVALUES -- -88.86757 -10.20842 -10.20841 -7.92853 -5.89391 1 1 C 1S -0.00001 0.70211 0.70207 0.00000 -0.00011 2 2S 0.00005 0.03521 0.03508 0.00050 -0.00163 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00010 0.00028 0.00008 -0.00060 0.00065 5 2PZ 0.00009 0.00012 0.00020 -0.00053 0.00068 6 3S 0.00032 -0.01078 -0.01060 -0.00068 0.00437 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00014 -0.00063 -0.00023 0.00119 0.00061 9 3PZ -0.00007 0.00016 -0.00069 0.00065 0.00076 10 4XX -0.00002 -0.00640 -0.00650 0.00014 -0.00039 11 4YY -0.00004 -0.00649 -0.00659 -0.00043 0.00054 12 4ZZ -0.00003 -0.00644 -0.00655 -0.00034 0.00068 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00002 -0.00008 -0.00011 -0.00052 0.00106 16 2 S 1S 0.99611 0.00000 0.00000 -0.27975 0.00000 17 2S 0.01487 0.00000 -0.00005 1.02206 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00002 0.00000 0.00000 0.99054 20 2PZ -0.00009 0.00000 0.00000 -0.00867 0.00000 21 3S -0.02417 0.00000 0.00016 0.07854 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2S -0.01412 -0.00728 -0.02363 0.10512 0.14528 56 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S -0.00007 0.00000 -0.00002 0.00000 -0.00002 58 8 H 1S 0.00000 0.00000 -0.00005 0.00000 0.00042 59 2S -0.00002 -0.00005 -0.00111 0.00042 0.00524 60 9 H 1S 0.00000 0.00000 0.00042 0.00000 -0.00005 61 2S -0.00002 0.00042 0.00524 -0.00005 -0.00111 56 57 58 59 60 56 7 H 1S 0.20956 57 2S 0.09849 0.11802 58 8 H 1S -0.00039 -0.00543 0.21075 59 2S -0.00557 -0.01412 0.10512 0.14528 60 9 H 1S -0.00039 -0.00543 -0.00049 -0.00728 0.21075 61 2S -0.00557 -0.01412 -0.00728 -0.02363 0.10512 61 61 2S 0.14528 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.67751 3 2PX 0.73447 4 2PY 0.66773 5 2PZ 0.68793 6 3S 0.70397 7 3PX 0.37745 8 3PY 0.34822 9 3PZ 0.35550 10 4XX 0.00607 11 4YY 0.00247 12 4ZZ 0.00081 13 4XY 0.00201 14 4XZ 0.01291 15 4YZ 0.00891 16 2 S 1S 1.99863 17 2S 1.98824 18 2PX 1.99233 19 2PY 1.98698 20 2PZ 1.98882 21 3S 1.40596 22 3PX 1.27045 23 3PY 0.77906 24 3PZ 0.94405 25 4S 0.48890 26 4PX 0.67021 27 4PY 0.10623 28 4PZ 0.26332 29 5XX -0.02453 30 5YY 0.01164 31 5ZZ -0.00558 32 5XY 0.00513 33 5XZ 0.00446 34 5YZ 0.03627 35 3 C 1S 1.99183 36 2S 0.67751 37 2PX 0.73447 38 2PY 0.66773 39 2PZ 0.68793 40 3S 0.70397 41 3PX 0.37745 42 3PY 0.34822 43 3PZ 0.35550 44 4XX 0.00607 45 4YY 0.00247 46 4ZZ 0.00081 47 4XY 0.00201 48 4XZ 0.01291 49 4YZ 0.00891 50 4 H 1S 0.52137 51 2S 0.29516 52 5 H 1S 0.52337 53 2S 0.30184 54 6 H 1S 0.52337 55 2S 0.30184 56 7 H 1S 0.52137 57 2S 0.29516 58 8 H 1S 0.52337 59 2S 0.30184 60 9 H 1S 0.52337 61 2S 0.30184 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242231 0.259785 -0.024882 0.372519 0.366510 0.366510 2 S 0.259785 15.633135 0.259785 -0.032155 -0.044461 -0.044461 3 C -0.024882 0.259785 5.242231 0.002709 -0.003806 -0.003806 4 H 0.372519 -0.032155 0.002709 0.524574 -0.025509 -0.025509 5 H 0.366510 -0.044461 -0.003806 -0.025509 0.566279 -0.038675 6 H 0.366510 -0.044461 -0.003806 -0.025509 -0.038675 0.566280 7 H 0.002709 -0.032155 0.372519 -0.000069 -0.000015 -0.000015 8 H -0.003806 -0.044461 0.366510 -0.000015 -0.001204 0.006092 9 H -0.003806 -0.044461 0.366510 -0.000015 0.006092 -0.001203 7 8 9 1 C 0.002709 -0.003806 -0.003806 2 S -0.032155 -0.044461 -0.044461 3 C 0.372519 0.366510 0.366510 4 H -0.000069 -0.000015 -0.000015 5 H -0.000015 -0.001204 0.006092 6 H -0.000015 0.006092 -0.001203 7 H 0.524574 -0.025509 -0.025509 8 H -0.025509 0.566279 -0.038675 9 H -0.025509 -0.038675 0.566280 Mulliken atomic charges: 1 1 C -0.577769 2 S 0.089448 3 C -0.577769 4 H 0.183470 5 H 0.174788 6 H 0.174788 7 H 0.183470 8 H 0.174788 9 H 0.174788 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044724 2 S 0.089448 3 C -0.044724 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103801 2 S -0.090369 3 C 0.103801 4 H 0.012975 5 H -0.035795 6 H -0.035796 7 H 0.012975 8 H -0.035795 9 H -0.035796 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045185 2 S -0.090369 3 C 0.045185 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 275.3711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7216 Tot= 1.7216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5177 YY= -23.6982 ZZ= -28.1468 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7301 YY= 3.0894 ZZ= -1.3593 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6839 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3013 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.9005 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.4990 YYYY= -217.0733 ZZZZ= -108.0237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.3060 XXZZ= -25.1313 YYZZ= -54.9101 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.098946107482D+02 E-N=-1.350206361823D+03 KE= 4.758504785796D+02 Symmetry A KE= 3.605477858605D+02 Symmetry B KE= 1.153026927192D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.86757 120.97875 2 (B)--O -10.20842 15.88333 3 (A)--O -10.20841 15.88241 4 (A)--O -7.92853 18.50053 5 (B)--O -5.89391 17.50313 6 (A)--O -5.89013 17.51232 7 (B)--O -5.88277 17.52733 8 (A)--O -0.79113 1.72272 9 (B)--O -0.70352 1.36980 10 (A)--O -0.59689 1.91005 11 (A)--O -0.43902 0.97847 12 (B)--O -0.43686 0.96775 13 (B)--O -0.42354 1.15881 14 (A)--O -0.40804 1.01369 15 (B)--O -0.36201 1.44579 16 (A)--O -0.31031 1.77496 17 (B)--O -0.21701 1.79540 18 (B)--V 0.04385 1.57273 19 (A)--V 0.08531 1.63757 20 (A)--V 0.09904 1.30067 21 (A)--V 0.12976 0.87834 22 (B)--V 0.14638 0.87136 23 (B)--V 0.15972 1.16346 24 (A)--V 0.16717 0.89450 25 (B)--V 0.18114 0.98538 26 (A)--V 0.37539 2.16216 27 (B)--V 0.39364 2.23118 28 (A)--V 0.40132 1.82266 29 (B)--V 0.40260 2.29909 30 (A)--V 0.44900 1.68033 31 (A)--V 0.51647 1.76695 32 (B)--V 0.56128 1.68818 33 (A)--V 0.58979 2.10192 34 (B)--V 0.59648 1.94415 35 (B)--V 0.75471 1.92891 36 (A)--V 0.82168 2.31530 37 (B)--V 0.82966 2.55682 38 (B)--V 0.85881 2.54921 39 (A)--V 0.87689 2.60929 40 (A)--V 0.89010 2.32661 41 (B)--V 0.90629 2.31811 42 (A)--V 0.90893 2.48814 43 (A)--V 0.91500 2.55931 44 (B)--V 0.93163 2.65622 45 (A)--V 0.98068 2.58474 46 (B)--V 1.03371 2.88319 47 (A)--V 1.23083 2.22664 48 (B)--V 1.30590 2.30442 49 (B)--V 1.67496 2.86883 50 (A)--V 1.68292 2.88713 51 (B)--V 1.71863 2.93352 52 (A)--V 1.75291 2.99341 53 (A)--V 2.09170 3.84412 54 (B)--V 2.19610 3.74155 55 (B)--V 2.20858 3.57347 56 (A)--V 2.24447 3.60985 57 (B)--V 2.24665 3.64477 58 (A)--V 2.24733 3.62299 59 (A)--V 3.91399 12.34768 60 (A)--V 4.19170 10.69136 61 (B)--V 4.19708 10.21352 Total kinetic energy from orbitals= 4.758504785796D+02 Exact polarizability: 30.298 0.000 46.297 0.000 0.000 37.433 Approx polarizability: 42.347 0.000 61.659 0.000 0.000 52.749 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014191 0.000000258 0.000022729 2 16 0.000007787 -0.000000002 -0.000006240 3 6 -0.000019091 -0.000000256 -0.000018803 4 1 0.000008165 -0.000000121 -0.000024545 5 1 -0.000018046 0.000001968 -0.000003703 6 1 -0.000017951 -0.000002165 -0.000003525 7 1 0.000025734 0.000000111 -0.000002621 8 1 -0.000000319 -0.000001962 0.000018420 9 1 -0.000000470 0.000002170 0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025734 RMS 0.000012530 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) 0.000000( 10) 0.000023( 19) 2 S 0.000008( 2) 0.000000( 11) -0.000006( 20) 3 C -0.000019( 3) 0.000000( 12) -0.000019( 21) 4 H 0.000008( 4) 0.000000( 13) -0.000025( 22) 5 H -0.000018( 5) 0.000002( 14) -0.000004( 23) 6 H -0.000018( 6) -0.000002( 15) -0.000004( 24) 7 H 0.000026( 7) 0.000000( 16) -0.000003( 25) 8 H 0.000000( 8) -0.000002( 17) 0.000018( 26) 9 H 0.000000( 9) 0.000002( 18) 0.000018( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000025734 RMS 0.000012530 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8946107482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 109.8946107482 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 2438598. SCF Done: E(RB+HF-LYP) = -478.013862604 A.U. after 8 cycles Convg = 0.6800D-08 -V/T = 2.0045 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 2219252. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 38.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86758 -10.20842 -10.20842 -7.92854 -5.89392 Alpha occ. eigenvalues -- -5.89015 -5.88278 -0.79114 -0.70353 -0.59690 Alpha occ. eigenvalues -- -0.43905 -0.43683 -0.42356 -0.40803 -0.36202 Alpha occ. eigenvalues -- -0.31032 -0.21702 Alpha virt. eigenvalues -- 0.04384 0.08526 0.09899 0.12966 0.14656 Alpha virt. eigenvalues -- 0.15961 0.16698 0.18142 0.37526 0.39363 Alpha virt. eigenvalues -- 0.40058 0.40345 0.44899 0.51647 0.56128 Alpha virt. eigenvalues -- 0.58978 0.59648 0.75471 0.82167 0.82963 Alpha virt. eigenvalues -- 0.85879 0.87688 0.89010 0.90630 0.90888 Alpha virt. eigenvalues -- 0.91500 0.93169 0.98069 1.03372 1.23083 Alpha virt. eigenvalues -- 1.30589 1.67496 1.68292 1.71863 1.75291 Alpha virt. eigenvalues -- 2.09169 2.19609 2.20858 2.24446 2.24663 Alpha virt. eigenvalues -- 2.24734 3.91398 4.19170 4.19707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242361 0.259738 -0.024871 0.372525 0.364935 0.367959 2 S 0.259738 15.633256 0.259738 -0.032155 -0.045741 -0.043195 3 C -0.024871 0.259738 5.242361 0.002709 -0.003791 -0.003822 4 H 0.372525 -0.032155 0.002709 0.524566 -0.026160 -0.024864 5 H 0.364935 -0.045741 -0.003791 -0.026160 0.576770 -0.038672 6 H 0.367959 -0.043195 -0.003822 -0.024864 -0.038672 0.555958 7 H 0.002709 -0.032155 0.372525 -0.000069 -0.000016 -0.000013 8 H -0.003822 -0.043195 0.367959 -0.000013 -0.001204 0.005961 9 H -0.003791 -0.045741 0.364936 -0.000016 0.006226 -0.001204 7 8 9 1 C 0.002709 -0.003822 -0.003791 2 S -0.032155 -0.043195 -0.045741 3 C 0.372525 0.367959 0.364936 4 H -0.000069 -0.000013 -0.000016 5 H -0.000016 -0.001204 0.006226 6 H -0.000013 0.005961 -0.001204 7 H 0.524566 -0.024863 -0.026161 8 H -0.024863 0.555957 -0.038672 9 H -0.026161 -0.038672 0.576770 Mulliken atomic charges: 1 1 C -0.577745 2 S 0.089450 3 C -0.577745 4 H 0.183477 5 H 0.167652 6 H 0.181891 7 H 0.183477 8 H 0.181891 9 H 0.167652 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.044725 2 S 0.089450 3 C -0.044725 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103772 2 S -0.090330 3 C 0.103772 4 H 0.012998 5 H -0.042014 6 H -0.029591 7 H 0.012999 8 H -0.029591 9 H -0.042015 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045165 2 S -0.090330 3 C 0.045165 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 275.3719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1455 Y= 0.0000 Z= -1.7214 Tot= 1.7275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5183 YY= -23.6981 ZZ= -28.1473 XY= 0.0000 XZ= 0.0711 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7304 YY= 3.0898 ZZ= -1.3594 XY= 0.0000 XZ= 0.0711 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3087 YYY= 0.0000 ZZZ= -1.6829 XYY= -0.2591 XXY= 0.0000 XXZ= -3.3007 XZZ= -0.2117 YZZ= 0.0000 YYZ= 1.9010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5018 YYYY= -217.0726 ZZZZ= -108.0261 XXXY= 0.0000 XXXZ= 0.1741 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.2197 ZZZY= 0.0000 XXYY= -46.3072 XXZZ= -25.1328 YYZZ= -54.9111 XXYZ= 0.0000 YYXZ= 0.2178 ZZXY= 0.0000 N-N= 1.098946107482D+02 E-N=-1.350206162155D+03 KE= 4.758504395316D+02 Exact polarizability: 30.297 0.000 46.296 -0.094 0.000 37.436 Approx polarizability: 42.348 0.000 61.659 -0.134 0.000 52.750 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181531 0.000028188 0.000010718 2 16 0.000379875 0.000000001 -0.000011288 3 6 -0.000181040 -0.000028192 0.000010723 4 1 -0.000181362 -0.000014593 -0.000022195 5 1 0.000092984 -0.000001241 -0.000176516 6 1 0.000080026 -0.000027872 0.000193637 7 1 -0.000181583 0.000014589 -0.000022198 8 1 0.000079832 0.000028072 0.000193601 9 1 0.000092799 0.000001047 -0.000176481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379875 RMS 0.000128832 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8946107482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 109.8946107482 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 2438598. SCF Done: E(RB+HF-LYP) = -478.013891174 A.U. after 9 cycles Convg = 0.2093D-08 -V/T = 2.0045 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 2219252. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 38.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86758 -10.21139 -10.20545 -7.92854 -5.89393 Alpha occ. eigenvalues -- -5.89014 -5.88278 -0.79120 -0.70353 -0.59686 Alpha occ. eigenvalues -- -0.43951 -0.43718 -0.42315 -0.40773 -0.36194 Alpha occ. eigenvalues -- -0.31031 -0.21702 Alpha virt. eigenvalues -- 0.04378 0.08528 0.09881 0.12913 0.14586 Alpha virt. eigenvalues -- 0.16032 0.16767 0.18143 0.37530 0.39366 Alpha virt. eigenvalues -- 0.40136 0.40259 0.44899 0.51631 0.56142 Alpha virt. eigenvalues -- 0.58817 0.59811 0.75470 0.82156 0.82954 Alpha virt. eigenvalues -- 0.85852 0.87694 0.89017 0.90517 0.91010 Alpha virt. eigenvalues -- 0.91523 0.93164 0.98068 1.03382 1.23077 Alpha virt. eigenvalues -- 1.30596 1.67486 1.68270 1.71884 1.75300 Alpha virt. eigenvalues -- 2.09162 2.19614 2.20834 2.24234 2.24756 Alpha virt. eigenvalues -- 2.24879 3.91398 4.19055 4.19822 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239721 0.260535 -0.024886 0.373791 0.366967 0.366967 2 S 0.260535 15.633301 0.258867 -0.031827 -0.044461 -0.044461 3 C -0.024886 0.258867 5.245143 0.002674 -0.003904 -0.003903 4 H 0.373791 -0.031827 0.002674 0.512535 -0.024646 -0.024646 5 H 0.366967 -0.044461 -0.003904 -0.024646 0.562882 -0.038048 6 H 0.366967 -0.044461 -0.003903 -0.024646 -0.038048 0.562882 7 H 0.002745 -0.032482 0.371049 -0.000069 -0.000015 -0.000015 8 H -0.003706 -0.044471 0.366026 -0.000014 -0.001204 0.006093 9 H -0.003706 -0.044471 0.366027 -0.000014 0.006093 -0.001204 7 8 9 1 C 0.002745 -0.003706 -0.003706 2 S -0.032482 -0.044471 -0.044471 3 C 0.371049 0.366026 0.366027 4 H -0.000069 -0.000014 -0.000014 5 H -0.000015 -0.001204 0.006093 6 H -0.000015 0.006093 -0.001204 7 H 0.536900 -0.026385 -0.026386 8 H -0.026385 0.569730 -0.039323 9 H -0.026386 -0.039323 0.569730 Mulliken atomic charges: 1 1 C -0.578427 2 S 0.089469 3 C -0.577093 4 H 0.192217 5 H 0.176335 6 H 0.176335 7 H 0.174659 8 H 0.173253 9 H 0.173252 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.033541 2 S 0.089469 3 C -0.055928 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.102968 2 S -0.090312 3 C 0.104570 4 H 0.021427 5 H -0.033347 6 H -0.033348 7 H 0.004496 8 H -0.038227 9 H -0.038227 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057700 2 S -0.090312 3 C 0.032612 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 275.3724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2224 Z= -1.7217 Tot= 1.7360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5178 YY= -23.6996 ZZ= -28.1470 XY= 0.0000 XZ= 0.0000 YZ= 0.0222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7297 YY= 3.0885 ZZ= -1.3588 XY= 0.0000 XZ= 0.0000 YZ= 0.0222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3001 ZZZ= -1.6839 XYY= 0.0000 XXY= -0.1274 XXZ= -3.3012 XZZ= 0.0000 YZZ= -0.2441 YYZ= 1.8998 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.4992 YYYY= -217.0909 ZZZZ= -108.0248 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.2102 ZZZX= 0.0000 ZZZY= 0.0939 XXYY= -46.3071 XXZZ= -25.1316 YYZZ= -54.9117 XXYZ= 0.0572 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.098946107482D+02 E-N=-1.350206177475D+03 KE= 4.758504640607D+02 Exact polarizability: 30.297 0.000 46.300 0.000 0.034 37.436 Approx polarizability: 42.347 0.000 61.667 0.000 0.012 52.752 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000247 -0.000225877 -0.000170491 2 16 -0.000000002 0.000184997 -0.000002663 3 6 0.000000244 -0.000281133 0.000161268 4 1 0.000000109 0.000135977 -0.000089863 5 1 -0.000003850 -0.000018363 0.000202868 6 1 0.000004043 -0.000018165 0.000202906 7 1 -0.000000112 0.000195725 0.000056263 8 1 -0.000004954 0.000013517 -0.000180160 9 1 0.000004768 0.000013322 -0.000180127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281133 RMS 0.000127037 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8946107482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 109.8946107455 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 2438598. SCF Done: E(RB+HF-LYP) = -478.015155333 A.U. after 8 cycles Convg = 0.4335D-08 -V/T = 2.0046 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 2219252. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 37.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86795 -10.20724 -10.20724 -7.92897 -5.89432 Alpha occ. eigenvalues -- -5.89057 -5.88327 -0.79069 -0.70231 -0.59614 Alpha occ. eigenvalues -- -0.43817 -0.43532 -0.42240 -0.40628 -0.36148 Alpha occ. eigenvalues -- -0.31080 -0.21757 Alpha virt. eigenvalues -- 0.04323 0.08602 0.10006 0.13048 0.14936 Alpha virt. eigenvalues -- 0.16001 0.16998 0.18338 0.37258 0.39264 Alpha virt. eigenvalues -- 0.40100 0.40105 0.45013 0.51722 0.56158 Alpha virt. eigenvalues -- 0.59167 0.59776 0.75620 0.82212 0.83116 Alpha virt. eigenvalues -- 0.85949 0.87827 0.89041 0.90681 0.91095 Alpha virt. eigenvalues -- 0.91525 0.93319 0.98144 1.03414 1.23106 Alpha virt. eigenvalues -- 1.30721 1.67610 1.68400 1.71967 1.75390 Alpha virt. eigenvalues -- 2.09276 2.19719 2.20995 2.24565 2.24782 Alpha virt. eigenvalues -- 2.24870 3.91373 4.19257 4.19832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239449 0.259543 -0.025608 0.371228 0.368173 0.368173 2 S 0.259543 15.650622 0.259543 -0.032500 -0.044488 -0.044488 3 C -0.025608 0.259543 5.239449 0.002708 -0.003637 -0.003637 4 H 0.371228 -0.032500 0.002708 0.530224 -0.025385 -0.025385 5 H 0.368173 -0.044488 -0.003637 -0.025385 0.557618 -0.037280 6 H 0.368173 -0.044488 -0.003637 -0.025385 -0.037280 0.557618 7 H 0.002708 -0.032500 0.371228 -0.000071 -0.000012 -0.000012 8 H -0.003637 -0.044488 0.368173 -0.000012 -0.001164 0.005893 9 H -0.003637 -0.044488 0.368173 -0.000012 0.005893 -0.001164 7 8 9 1 C 0.002708 -0.003637 -0.003637 2 S -0.032500 -0.044488 -0.044488 3 C 0.371228 0.368173 0.368173 4 H -0.000071 -0.000012 -0.000012 5 H -0.000012 -0.001164 0.005893 6 H -0.000012 0.005893 -0.001164 7 H 0.530224 -0.025385 -0.025385 8 H -0.025385 0.557618 -0.037280 9 H -0.025385 -0.037280 0.557618 Mulliken atomic charges: 1 1 C -0.576391 2 S 0.073246 3 C -0.576391 4 H 0.179205 5 H 0.180282 6 H 0.180281 7 H 0.179205 8 H 0.180282 9 H 0.180281 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036623 2 S 0.073246 3 C -0.036623 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103682 2 S -0.105252 3 C 0.103682 4 H 0.009699 5 H -0.030377 6 H -0.030378 7 H 0.009699 8 H -0.030377 9 H -0.030378 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052626 2 S -0.105252 3 C 0.052626 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 275.3190 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9014 Tot= 1.9014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4827 YY= -23.6913 ZZ= -28.1186 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7185 YY= 3.0729 ZZ= -1.3544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2113 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4853 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.5546 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.3853 YYYY= -217.4036 ZZZZ= -107.9909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.1813 XXZZ= -25.0166 YYZZ= -54.6399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.098946107455D+02 E-N=-1.350222682164D+03 KE= 4.758492921303D+02 Exact polarizability: 30.204 0.000 46.332 0.000 0.000 37.422 Approx polarizability: 42.227 0.000 61.674 0.000 0.000 52.703 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000247 -0.000346841 -0.000150114 2 16 0.000000000 0.000000000 -0.000041282 3 6 0.000000247 0.000346841 -0.000150114 4 1 0.000000112 -0.000110022 -0.000075721 5 1 -0.000170017 0.000089457 0.000123222 6 1 0.000170207 0.000089656 0.000123254 7 1 -0.000000112 0.000110022 -0.000075721 8 1 0.000170017 -0.000089457 0.000123222 9 1 -0.000170207 -0.000089656 0.000123254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346841 RMS 0.000140321 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 132 primitive gaussians, 61 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 109.8946107482 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 The nuclear repulsion energy is now 109.8946107509 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 2438598. SCF Done: E(RB+HF-LYP) = -478.012595368 A.U. after 8 cycles Convg = 0.4426D-08 -V/T = 2.0045 S**2 = 0.0000 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 2219252. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.77D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 38.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86722 -10.20961 -10.20960 -7.92811 -5.89353 Alpha occ. eigenvalues -- -5.88973 -5.88229 -0.79159 -0.70475 -0.59765 Alpha occ. eigenvalues -- -0.43989 -0.43841 -0.42468 -0.40981 -0.36257 Alpha occ. eigenvalues -- -0.30984 -0.21647 Alpha virt. eigenvalues -- 0.04442 0.08431 0.09815 0.12913 0.14338 Alpha virt. eigenvalues -- 0.15926 0.16435 0.17907 0.37812 0.39461 Alpha virt. eigenvalues -- 0.40172 0.40413 0.44786 0.51571 0.56097 Alpha virt. eigenvalues -- 0.58790 0.59522 0.75321 0.82122 0.82812 Alpha virt. eigenvalues -- 0.85811 0.87544 0.88962 0.90580 0.90707 Alpha virt. eigenvalues -- 0.91476 0.93004 0.97995 1.03330 1.23059 Alpha virt. eigenvalues -- 1.30458 1.67381 1.68183 1.71759 1.75191 Alpha virt. eigenvalues -- 2.09062 2.19500 2.20721 2.24327 2.24547 Alpha virt. eigenvalues -- 2.24595 3.91424 4.19082 4.19582 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245304 0.259899 -0.024125 0.373772 0.364755 0.364755 2 S 0.259899 15.615928 0.259899 -0.031817 -0.044433 -0.044433 3 C -0.024125 0.259899 5.245304 0.002711 -0.003981 -0.003981 4 H 0.373772 -0.031817 0.002711 0.518963 -0.025632 -0.025633 5 H 0.364755 -0.044433 -0.003981 -0.025632 0.575078 -0.040100 6 H 0.364755 -0.044433 -0.003981 -0.025633 -0.040100 0.575079 7 H 0.002711 -0.031817 0.373772 -0.000068 -0.000017 -0.000017 8 H -0.003981 -0.044433 0.364755 -0.000017 -0.001245 0.006298 9 H -0.003981 -0.044433 0.364755 -0.000017 0.006298 -0.001245 7 8 9 1 C 0.002711 -0.003981 -0.003981 2 S -0.031817 -0.044433 -0.044433 3 C 0.373772 0.364755 0.364755 4 H -0.000068 -0.000017 -0.000017 5 H -0.000017 -0.001245 0.006298 6 H -0.000017 0.006298 -0.001245 7 H 0.518963 -0.025632 -0.025633 8 H -0.025632 0.575078 -0.040100 9 H -0.025633 -0.040100 0.575079 Mulliken atomic charges: 1 1 C -0.579110 2 S 0.105638 3 C -0.579110 4 H 0.187737 5 H 0.169277 6 H 0.169277 7 H 0.187737 8 H 0.169277 9 H 0.169277 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052819 2 S 0.105638 3 C -0.052819 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.103910 2 S -0.075490 3 C 0.103910 4 H 0.016295 5 H -0.041230 6 H -0.041230 7 H 0.016295 8 H -0.041230 9 H -0.041230 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037745 2 S -0.075490 3 C 0.037745 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 275.4252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5418 Tot= 1.5418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.5534 YY= -23.7055 ZZ= -28.1766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7416 YY= 3.1064 ZZ= -1.3648 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1565 XYY= 0.0000 XXY= 0.0000 XXZ= -3.1164 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2465 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.6157 YYYY= -216.7471 ZZZZ= -108.0660 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.4327 XXZZ= -25.2488 YYZZ= -55.1835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.098946107509D+02 E-N=-1.350189542516D+03 KE= 4.758515801940D+02 Exact polarizability: 30.391 0.000 46.263 0.000 0.000 37.450 Approx polarizability: 42.469 0.000 61.650 0.000 0.000 52.803 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000244 0.000399619 0.000156626 2 16 0.000000000 0.000000000 0.000064420 3 6 0.000000244 -0.000399619 0.000156626 4 1 0.000000108 0.000080744 0.000040282 5 1 0.000172564 -0.000118710 -0.000114578 6 1 -0.000172374 -0.000118516 -0.000114540 7 1 -0.000000108 -0.000080744 0.000040282 8 1 -0.000172564 0.000118710 -0.000114578 9 1 0.000172374 0.000118516 -0.000114540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399619 RMS 0.000151125 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.3782491688D-08 Isotropic polarizability= 38.01 Bohr**3. 1 2 3 1 0.302965D+02 2 0.203455D-04 0.462980D+02 3 0.000000D+00 0.000000D+00 0.374355D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.5357247757D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 18 D= 2.1460842116D-04 Max difference in off-diagonal hyperpolarizabilities= 5.8507239356D-03 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 -0.496468D+02 2 -0.610083D-03 0.182512D+02 3 0.000000D+00 0.000000D+00 -0.741327D+01 Full mass-weighted force constant matrix: Low frequencies --- -26.0289 -24.7930 -20.6156 -0.0043 -0.0040 -0.0029 Low frequencies --- 182.2082 184.8003 258.8011 Diagonal vibrational polarizability: 1.4168317 0.4458285 0.8537692 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000010 4.9240367 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 B A A Frequencies -- 182.1417 184.7924 258.8011 Red. masses -- 1.1000 1.0384 2.5262 Frc consts -- 0.0215 0.0209 0.0997 IR Inten -- 1.1150 0.0000 0.0672 Raman Activ -- 0.0111 0.0979 2.3114 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.19 -0.11 2 16 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 3 6 -0.04 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 -0.11 4 1 -0.47 0.00 0.00 -0.38 0.00 0.00 0.00 0.03 -0.37 5 1 0.12 -0.27 0.22 0.23 -0.22 0.27 0.00 0.38 -0.11 6 1 0.12 0.27 -0.22 0.23 0.22 -0.27 0.00 0.38 -0.11 7 1 -0.47 0.00 0.00 0.38 0.00 0.00 0.00 -0.03 -0.37 8 1 0.12 -0.27 -0.22 -0.23 0.22 0.27 0.00 -0.38 -0.11 9 1 0.12 0.27 0.22 -0.23 -0.22 -0.27 0.00 -0.38 -0.11 4 5 6 A B B Frequencies -- 686.8104 739.2743 928.6909 Red. masses -- 5.0338 6.7131 1.1686 Frc consts -- 1.3990 2.1616 0.5938 IR Inten -- 3.3113 0.1303 0.2197 Raman Activ -- 16.1825 8.9282 3.6000 Depolar (P) -- 0.1745 0.7500 0.7500 Depolar (U) -- 0.2972 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.30 0.20 0.00 -0.31 -0.25 0.00 -0.04 0.07 2 16 0.00 0.00 -0.20 0.00 0.27 0.00 0.00 0.01 0.00 3 6 0.00 -0.30 0.20 0.00 -0.31 0.25 0.00 -0.04 -0.07 4 1 0.00 0.38 0.34 0.00 -0.27 -0.20 0.00 -0.34 -0.40 5 1 -0.01 0.12 0.18 0.01 -0.21 -0.23 -0.03 0.32 0.04 6 1 0.01 0.12 0.18 -0.01 -0.21 -0.23 0.03 0.32 0.04 7 1 0.00 -0.38 0.34 0.00 -0.27 0.20 0.00 -0.34 0.40 8 1 0.01 -0.12 0.18 0.01 -0.21 0.23 -0.03 0.32 -0.04 9 1 -0.01 -0.12 0.18 -0.01 -0.21 0.23 0.03 0.32 -0.04 7 8 9 A B A Frequencies -- 969.2262 1006.0471 1071.3883 Red. masses -- 1.1572 1.2160 1.3767 Frc consts -- 0.6405 0.7252 0.9311 IR Inten -- 0.0000 8.4498 19.6560 Raman Activ -- 8.2785 6.9492 8.3037 Depolar (P) -- 0.7500 0.7500 0.5796 Depolar (U) -- 0.8571 0.8571 0.7338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.09 0.00 0.00 0.00 0.06 -0.10 2 16 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.05 3 6 0.08 0.00 0.00 0.09 0.00 0.00 0.00 -0.06 -0.10 4 1 0.18 0.00 0.00 -0.16 0.00 0.00 0.00 0.36 0.38 5 1 0.14 0.32 0.33 -0.14 -0.31 -0.34 0.05 -0.32 -0.03 6 1 0.14 -0.32 -0.33 -0.14 0.31 0.34 -0.05 -0.32 -0.03 7 1 -0.18 0.00 0.00 -0.16 0.00 0.00 0.00 -0.36 0.38 8 1 -0.14 -0.32 0.33 -0.14 -0.31 0.34 -0.05 0.32 -0.03 9 1 -0.14 0.32 -0.33 -0.14 0.31 -0.34 0.05 0.32 -0.03 10 11 12 B A A Frequencies -- 1375.6640 1401.2447 1494.6160 Red. masses -- 1.1564 1.1598 1.0519 Frc consts -- 1.2894 1.3417 1.3844 IR Inten -- 7.2239 3.2170 0.0000 Raman Activ -- 7.2221 5.0760 42.0299 Depolar (P) -- 0.7500 0.2161 0.7500 Depolar (U) -- 0.8571 0.3554 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 0.00 -0.07 -0.05 0.04 0.00 0.00 2 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.07 -0.05 0.00 0.07 -0.05 -0.04 0.00 0.00 4 1 0.00 -0.21 -0.37 0.00 0.22 0.37 -0.52 0.00 0.00 5 1 -0.11 -0.35 -0.15 0.11 0.35 0.14 -0.05 0.32 -0.09 6 1 0.11 -0.35 -0.15 -0.11 0.35 0.14 -0.05 -0.32 0.09 7 1 0.00 -0.21 0.37 0.00 -0.22 0.37 0.52 0.00 0.00 8 1 -0.11 -0.35 0.15 -0.11 -0.35 0.14 0.05 -0.32 -0.09 9 1 0.11 -0.35 0.15 0.11 -0.35 0.14 0.05 0.32 0.09 13 14 15 B B A Frequencies -- 1503.8251 1509.9936 1518.5326 Red. masses -- 1.0529 1.0575 1.0478 Frc consts -- 1.4029 1.4206 1.4236 IR Inten -- 15.7951 19.9108 0.0237 Raman Activ -- 0.0008 0.0796 30.7164 Depolar (P) -- 0.7500 0.7500 0.7498 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.04 0.00 0.00 0.00 -0.02 -0.04 0.00 0.02 0.04 4 1 0.52 0.00 0.00 0.00 0.09 0.20 0.00 0.11 0.21 5 1 0.04 -0.32 0.10 -0.28 0.11 -0.37 -0.27 0.10 -0.37 6 1 0.04 0.32 -0.10 0.28 0.11 -0.37 0.27 0.10 -0.37 7 1 0.52 0.00 0.00 0.00 0.09 -0.20 0.00 -0.11 0.21 8 1 0.04 -0.32 -0.10 -0.28 0.11 0.37 0.27 -0.10 -0.37 9 1 0.04 0.32 0.10 0.28 0.11 0.37 -0.27 -0.10 -0.37 16 17 18 A B B Frequencies -- 3052.5667 3054.6152 3126.8588 Red. masses -- 1.0307 1.0309 1.1075 Frc consts -- 5.6587 5.6673 6.3801 IR Inten -- 33.5884 28.4267 36.2387 Raman Activ -- 233.5213 0.6629 121.4539 Depolar (P) -- 0.0018 0.7500 0.7500 Depolar (U) -- 0.0036 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.02 0.03 0.07 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 -0.03 0.00 0.02 -0.03 0.07 0.00 0.00 4 1 0.00 0.27 -0.18 0.00 -0.26 0.18 0.01 0.00 0.00 5 1 -0.37 -0.01 0.25 0.37 0.02 -0.25 -0.41 -0.01 0.29 6 1 0.37 -0.01 0.25 -0.37 0.02 -0.25 -0.41 0.01 -0.29 7 1 0.00 -0.27 -0.18 0.00 -0.26 -0.18 0.01 0.00 0.00 8 1 0.37 0.01 0.25 0.37 0.02 0.25 -0.41 -0.01 -0.29 9 1 -0.37 0.01 0.25 -0.37 0.02 0.25 -0.41 0.01 0.29 19 20 21 A A B Frequencies -- 3132.6715 3152.2727 3153.2978 Red. masses -- 1.1081 1.1034 1.1029 Frc consts -- 6.4069 6.4599 6.4614 IR Inten -- 0.0000 13.1749 4.7445 Raman Activ -- 15.7133 102.4021 55.9141 Depolar (P) -- 0.7500 0.6699 0.7500 Depolar (U) -- 0.8571 0.8023 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 -0.04 0.05 0.00 -0.04 0.05 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 0.00 0.04 0.05 0.00 -0.04 -0.05 4 1 -0.01 0.00 0.00 0.00 0.53 -0.34 0.00 0.53 -0.34 5 1 0.41 0.02 -0.29 0.19 0.00 -0.12 0.19 0.00 -0.12 6 1 0.41 -0.02 0.29 -0.19 0.00 -0.12 -0.19 0.00 -0.12 7 1 0.01 0.00 0.00 0.00 -0.53 -0.34 0.00 0.53 0.34 8 1 -0.41 -0.02 -0.29 -0.19 0.00 -0.12 0.19 0.00 0.12 9 1 -0.41 0.02 0.29 0.19 0.00 -0.12 -0.19 0.00 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 62.01902 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 102.41974 244.19451 323.57497 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.84568 0.35469 0.26768 Rotational constants (GHZ): 17.62103 7.39059 5.57751 Zero-point vibrational energy 200394.4 (Joules/Mol) 47.89542 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 262.06 265.87 372.36 988.17 1063.65 (Kelvin) 1336.18 1394.50 1447.48 1541.49 1979.27 2016.08 2150.42 2163.67 2172.54 2184.83 4391.96 4394.90 4498.85 4507.21 4535.41 4536.89 Zero-point correction= 0.076326 (Hartree/Particle) Thermal correction to Energy= 0.081212 Thermal correction to Enthalpy= 0.082156 Thermal correction to Gibbs Free Energy= 0.049923 Sum of electronic and zero-point Energies= -477.937482 Sum of electronic and thermal Energies= -477.932597 Sum of electronic and thermal Enthalpies= -477.931653 Sum of electronic and thermal Free Energies= -477.963886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 50.961 15.109 67.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.294 Rotational 0.889 2.981 22.230 Vibrational 49.184 9.147 7.316 Vibration 1 0.630 1.864 2.306 Vibration 2 0.631 1.861 2.279 Vibration 3 0.668 1.748 1.670 Q Log10(Q) Ln(Q) Total Bot 0.108930D-22 -22.962852 -52.873920 Total V=0 0.139538D+13 12.144692 27.964186 Vib (Bot) 0.352405D-34 -34.452958 -79.330867 Vib (Bot) 1 0.110190D+01 0.042141 0.097034 Vib (Bot) 2 0.108508D+01 0.035462 0.081654 Vib (Bot) 3 0.750948D+00 -0.124390 -0.286419 Vib (V=0) 0.451425D+01 0.654586 1.507239 Vib (V=0) 1 0.171003D+01 0.233004 0.536512 Vib (V=0) 2 0.169474D+01 0.229103 0.527528 Vib (V=0) 3 0.140218D+01 0.146803 0.338026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191974D+08 7.283243 16.770286 Rotational 0.161014D+05 4.206864 9.686661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014191 0.000000258 0.000022729 2 16 0.000007787 -0.000000002 -0.000006240 3 6 -0.000019091 -0.000000256 -0.000018803 4 1 0.000008165 -0.000000121 -0.000024545 5 1 -0.000018046 0.000001968 -0.000003703 6 1 -0.000017951 -0.000002165 -0.000003525 7 1 0.000025734 0.000000111 -0.000002621 8 1 -0.000000319 -0.000001962 0.000018420 9 1 -0.000000470 0.000002170 0.000018287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025734 RMS 0.000012530 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) 0.000000( 10) 0.000023( 19) 2 S 0.000008( 2) 0.000000( 11) -0.000006( 20) 3 C -0.000019( 3) 0.000000( 12) -0.000019( 21) 4 H 0.000008( 4) 0.000000( 13) -0.000025( 22) 5 H -0.000018( 5) 0.000002( 14) -0.000004( 23) 6 H -0.000018( 6) -0.000002( 15) -0.000004( 24) 7 H 0.000026( 7) 0.000000( 16) -0.000003( 25) 8 H 0.000000( 8) -0.000002( 17) 0.000018( 26) 9 H 0.000000( 9) 0.000002( 18) 0.000018( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000025734 RMS 0.000012530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- 0.00140 0.00187 0.00702 0.04761 0.05070 Eigenvalues --- 0.05608 0.07727 0.10672 0.10747 0.10851 Eigenvalues --- 0.11178 0.11287 0.15598 0.27201 0.27318 Eigenvalues --- 0.55654 0.56576 0.73104 0.73943 0.74342 Eigenvalues --- 0.85227 Angle between quadratic step and forces= 49.88 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000000 -0.000007 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.88788 0.00001 0.00000 -0.00008 -0.00007 -0.88794 Y1 -0.00137 0.00000 0.00000 0.00000 0.00000 -0.00137 Z1 -2.66529 0.00002 0.00000 -0.00003 -0.00004 -2.66533 X2 -0.97866 0.00001 0.00000 0.00006 0.00007 -0.97860 Y2 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 Z2 0.78427 -0.00001 0.00000 -0.00005 -0.00005 0.78422 X3 2.40781 -0.00002 0.00000 0.00002 0.00003 2.40783 Y3 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 Z3 1.44726 -0.00002 0.00000 0.00008 0.00007 1.44734 X4 -2.84601 0.00001 0.00000 -0.00001 0.00000 -2.84600 Y4 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 Z4 -3.32383 -0.00002 0.00000 -0.00028 -0.00029 -3.32412 X5 0.05794 -0.00002 0.00000 -0.00031 -0.00030 0.05764 Y5 -1.69207 0.00000 0.00000 -0.00004 -0.00004 -1.69210 Z5 -3.39084 0.00000 0.00000 -0.00019 -0.00020 -3.39104 X6 0.05764 -0.00002 0.00000 -0.00028 -0.00027 0.05737 Y6 1.68879 0.00000 0.00000 0.00002 0.00001 1.68881 Z6 -3.39249 0.00000 0.00000 -0.00019 -0.00020 -3.39269 X7 2.62389 0.00003 0.00000 0.00027 0.00028 2.62417 Y7 0.00193 0.00000 0.00000 -0.00001 -0.00001 0.00192 Z7 3.50183 0.00000 0.00000 0.00007 0.00006 3.50190 X8 3.32264 0.00000 0.00000 0.00012 0.00013 3.32277 Y8 1.69102 0.00000 0.00000 0.00004 0.00004 1.69106 Z8 0.68174 0.00002 0.00000 0.00034 0.00034 0.68208 X9 3.32291 0.00000 0.00000 0.00013 0.00014 3.32304 Y9 -1.68984 0.00000 0.00000 -0.00002 -0.00001 -1.68985 Z9 0.68342 0.00002 0.00000 0.00032 0.00031 0.68373 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.727369D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6S1|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Dimethyl sulfide||0,1|C,-0.469844 0785,-0.0007242094,-1.4104115893|S,-0.5178853559,0.0001604118,0.415018 2832|C,1.2741563885,0.0004750786,0.7658590638|H,-1.5060421283,-0.00098 54152,-1.7588963438|H,0.030661069,-0.8954029636,-1.7943561007|H,0.0305 012783,0.8936694904,-1.7952284743|H,1.388500244,0.0010218231,1.8530909 961|H,1.7582651267,0.8948488546,0.3607626036|H,1.7584068317,-0.8942235 938,0.3616494705||Version=x86-Win32-G03RevB.04|State=1-A|HF=-478.01380 85|RMSD=4.768e-009|RMSF=1.253e-005|Dipole=0.5285616,-0.0001637,-0.4235 739|DipoleDeriv=-0.0372657,0.0000139,0.0496011,-0.0000397,0.0960115,0. 0000793,-0.0600978,0.0000699,0.2526571,-0.0213059,-0.000015,-0.0613729 ,-0.0000162,-0.2010942,0.0000683,-0.0613729,0.0000698,-0.0487083,0.241 1258,0.0000111,0.0020518,0.000065,0.0960115,-0.0000591,0.1117506,-0.00 00501,-0.0257344,-0.0591649,-0.0000438,-0.0615898,-0.0000494,0.0960147 ,-0.0000507,-0.0734175,-0.0000519,0.0020756,0.0385054,0.0809134,0.0714 755,0.0693107,-0.0457819,-0.0585264,0.0251921,-0.0557271,-0.1001097,0. 0385315,-0.0808293,0.0715441,-0.0692713,-0.0456973,0.0584866,0.0252496 ,0.0556795,-0.1002221,0.0278772,-0.0000317,-0.0539857,-0.0000258,0.096 0147,-0.0000936,-0.0421581,-0.0000929,-0.0849665,-0.1141398,-0.0719947 ,-0.0088306,-0.0721848,-0.0456907,0.0549267,0.0374574,0.0668431,0.0524 443,-0.1141637,0.0719761,-0.0088934,0.0722115,-0.0457884,-0.0548309,0. 0373965,-0.0667402,0.0525642|Polar=40.9012729,0.0029438,30.296509,4.32 47923,0.0064328,42.8322486|PolarDeriv=3.5012087,0.001911,-2.7579374,2. 3614837,0.0013602,0.1177893,0.0016221,-2.3818746,0.003792,0.0008914,2. 9122229,-0.0048489,1.8441144,0.0008095,3.3459218,-0.4650124,-0.0051372 ,-4.1681731,-11.1380371,0.0003707,0.5752972,2.1070176,-0.0010703,-1.46 9558,-0.0000842,-3.7066541,0.002118,-0.0000089,2.9704058,0.0016931,0.4 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 4 minutes 16.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 08:12:16 2010.