Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 512. 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 16-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; --------------------------- Thiirane (Ethylene sulfide) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.35408 0. -0.80058 C -0.35159 0.00001 1.03644 C 1.00335 0. 0.43717 H -0.7113 -0.91488 1.50051 H -0.7113 0.9149 1.5005 H 1.58868 -0.91489 0.48326 H 1.58869 0.91489 0.48325 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 16 0 -0.354084 -0.000003 -0.800576 2 6 0 -0.351592 0.000005 1.036445 3 6 0 1.003354 0.000001 0.437172 4 1 0 -0.711300 -0.914880 1.500505 5 1 0 -0.711297 0.914896 1.500496 6 1 0 1.588684 -0.914888 0.483261 7 1 0 1.588687 0.914889 0.483253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.837022 0.000000 3 C 1.837025 1.481556 0.000000 4 H 2.501915 1.087086 2.215338 0.000000 5 H 2.501914 1.087086 2.215337 1.829776 0.000000 6 H 2.501919 2.215336 1.087087 2.514898 3.110111 7 H 2.501920 2.215336 1.087087 3.110112 2.514897 6 7 6 H 0.000000 7 H 1.829777 0.000000 Stoichiometry C2H4S Framework group CS[SG(C2S),X(H4)] Deg. of freedom 9 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 16 0 0.592499 -0.644393 0.000000 2 6 0 -1.090610 0.091674 0.000000 3 6 0 0.000000 1.094458 0.000000 4 1 0 -1.659720 -0.052727 0.914888 5 1 0 -1.659720 -0.052727 -0.914888 6 1 0 0.191557 1.649474 0.914889 7 1 0 0.191557 1.649474 -0.914889 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0511137 10.5531121 7.8892667 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 1.119660937997 -1.217726475867 0.000000000000 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 S1 Shell 2 SP 6 bf 2 - 5 1.119660937997 -1.217726475867 0.000000000000 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 S1 Shell 3 SP 3 bf 6 - 9 1.119660937997 -1.217726475867 0.000000000000 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 S1 Shell 4 SP 1 bf 10 - 13 1.119660937997 -1.217726475867 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 1.119660937997 -1.217726475867 0.000000000000 0.6500000000D+00 0.1000000000D+01 Atom C2 Shell 6 S 6 bf 20 - 20 -2.060954331626 0.173238728812 0.000000000000 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 C2 Shell 7 SP 3 bf 21 - 24 -2.060954331626 0.173238728812 0.000000000000 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 C2 Shell 8 SP 1 bf 25 - 28 -2.060954331626 0.173238728812 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 9 D 1 bf 29 - 34 -2.060954331626 0.173238728812 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 10 S 6 bf 35 - 35 0.000000000000 2.068226752648 0.000000000000 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 2.068226752648 0.000000000000 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 2.068226752648 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 13 D 1 bf 44 - 49 0.000000000000 2.068226752648 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 14 S 3 bf 50 - 50 -3.136415633272 -0.099638925780 1.728887489579 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 -3.136415633272 -0.099638925780 1.728887489579 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 16 S 3 bf 52 - 52 -3.136415633272 -0.099638925780 -1.728887489579 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 -3.136415633272 -0.099638925780 -1.728887489579 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 18 S 3 bf 54 - 54 0.361990310358 3.117053282929 1.728889142405 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 0.361990310358 3.117053282929 1.728889142405 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 0.361990310358 3.117053282929 -1.728889142405 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 0.361990310358 3.117053282929 -1.728889142405 0.1612777588D+00 0.1000000000D+01 There are 40 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 2.32D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 40 17 NBsUse= 57 1.00D-06 NBFU= 40 17 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') (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') 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= 1977270. 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) = -476.783495568 A.U. after 12 cycles Convg = 0.4982D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1798045. 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. 13 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 106 with in-core refinement. Isotropic polarizability for W= 0.000000 34.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -88.86870 -10.23142 -10.23111 -7.93022 -5.89556 Alpha occ. eigenvalues -- -5.89201 -5.88403 -0.86055 -0.62264 -0.61832 Alpha occ. eigenvalues -- -0.49407 -0.45306 -0.38971 -0.32557 -0.31250 Alpha occ. eigenvalues -- -0.22551 Alpha virt. eigenvalues -- 0.00845 0.05771 0.10778 0.10968 0.13752 Alpha virt. eigenvalues -- 0.21039 0.22690 0.33767 0.35944 0.40117 Alpha virt. eigenvalues -- 0.41137 0.48040 0.52235 0.53847 0.56827 Alpha virt. eigenvalues -- 0.64278 0.65416 0.78974 0.84045 0.86564 Alpha virt. eigenvalues -- 0.86891 0.87841 0.89700 0.94576 0.99452 Alpha virt. eigenvalues -- 1.05015 1.10933 1.30083 1.60376 1.67580 Alpha virt. eigenvalues -- 1.87685 1.89912 2.00229 2.12707 2.16868 Alpha virt. eigenvalues -- 2.30308 2.48174 2.55863 3.90620 4.17856 Alpha virt. eigenvalues -- 4.27374 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -88.86870 -10.23142 -10.23111 -7.93022 -5.89556 1 1 S 1S 0.99611 0.00000 0.00000 -0.27976 0.00236 2 2S 0.01487 -0.00003 0.00000 1.02200 -0.00891 3 2PX -0.00006 0.00000 0.00003 -0.00531 -0.67038 4 2PY 0.00006 -0.00001 0.00002 0.00577 0.72910 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02412 0.00021 0.00000 0.07819 0.00007 7 3PX 0.00008 -0.00027 -0.00025 -0.00124 -0.02178 8 3PY -0.00009 0.00030 -0.00023 0.00134 0.02368 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00306 0.00400 0.00001 -0.01687 0.00311 11 4PX -0.00018 -0.00155 -0.00072 0.00169 0.00480 12 4PY 0.00019 0.00169 -0.00066 -0.00184 -0.00522 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00849 -0.00016 0.00009 -0.01726 0.00088 15 5YY 0.00849 -0.00017 -0.00009 -0.01721 0.00111 16 5ZZ 0.00849 -0.00019 0.00000 -0.01810 -0.00075 17 5XY 0.00001 0.00007 -0.00001 -0.00041 -0.00157 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 C 1S 0.00000 0.70088 0.70333 -0.00004 0.00008 21 2S 0.00011 0.03501 0.03512 0.00038 0.00164 22 2PX 0.00012 0.00051 0.00064 -0.00064 -0.00080 23 2PY -0.00007 -0.00022 0.00009 0.00041 0.00053 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00001 -0.00874 -0.01336 0.00051 -0.00256 26 3PX -0.00012 -0.00095 -0.00188 0.00049 -0.00167 27 3PY 0.00004 0.00094 -0.00143 -0.00043 0.00087 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00002 -0.00665 -0.00619 -0.00080 -0.00147 30 4YY -0.00002 -0.00667 -0.00638 -0.00012 -0.00003 31 4ZZ 0.00001 -0.00630 -0.00639 0.00008 0.00036 32 4XY -0.00001 -0.00004 0.00026 0.00045 0.00087 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 C 1S 0.00000 0.70323 -0.70098 -0.00004 0.00008 36 2S 0.00011 0.03512 -0.03500 0.00038 0.00164 37 2PX 0.00006 0.00017 0.00014 -0.00036 -0.00046 38 2PY -0.00012 -0.00053 0.00063 0.00067 0.00084 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00001 -0.00878 0.01333 0.00051 -0.00256 41 3PX -0.00003 -0.00085 -0.00159 0.00038 -0.00073 42 3PY 0.00012 0.00103 -0.00175 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54 6 H 1S -0.00003 -0.00305 -0.00114 -0.00001 0.00002 55 2S 0.00095 -0.00771 -0.00385 -0.00016 0.00023 56 7 H 1S -0.00003 -0.00305 -0.00114 -0.00001 0.00002 57 2S 0.00095 -0.00771 -0.00385 -0.00016 0.00023 31 32 33 34 35 31 4ZZ 0.00130 32 4XY 0.00000 0.00127 33 4XZ 0.00000 0.00000 0.00185 34 4YZ 0.00000 0.00000 0.00000 0.00042 35 3 C 1S 0.00000 -0.00012 0.00000 0.00000 2.05094 36 2S -0.00036 0.00174 0.00000 0.00000 -0.01269 37 2PX -0.00061 0.00128 0.00000 0.00000 0.00000 38 2PY -0.00037 0.00080 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00087 0.00076 0.00000 40 3S -0.00082 0.00115 0.00000 0.00000 -0.03368 41 3PX -0.00134 0.00006 0.00000 0.00000 0.00000 42 3PY -0.00014 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00063 0.00037 0.00000 44 4XX 0.00003 0.00007 0.00000 0.00000 -0.00101 45 4YY -0.00003 -0.00005 0.00000 0.00000 -0.00150 46 4ZZ 0.00001 -0.00002 0.00000 0.00000 -0.00164 47 4XY -0.00003 0.00004 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00009 -0.00002 0.00000 49 4YZ 0.00000 0.00000 -0.00001 -0.00007 0.00000 50 4 H 1S 0.00318 0.00004 0.00313 0.00020 0.00000 51 2S 0.00237 0.00001 0.00074 0.00002 0.00007 52 5 H 1S 0.00318 0.00004 0.00313 0.00020 0.00000 53 2S 0.00237 0.00001 0.00074 0.00002 0.00007 54 6 H 1S 0.00000 0.00000 0.00002 0.00003 -0.00200 55 2S 0.00006 -0.00007 0.00004 0.00016 -0.00140 56 7 H 1S 0.00000 0.00000 0.00002 0.00003 -0.00200 57 2S 0.00006 -0.00007 0.00004 0.00016 -0.00140 36 37 38 39 40 36 2S 0.31476 37 2PX 0.00000 0.38803 38 2PY 0.00000 0.00000 0.35782 39 2PZ 0.00000 0.00000 0.00000 0.43381 40 3S 0.24051 0.00000 0.00000 0.00000 0.32854 41 3PX 0.00000 0.11471 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.09741 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.11203 0.00000 44 4XX -0.00856 0.00000 0.00000 0.00000 -0.00531 45 4YY 0.00076 0.00000 0.00000 0.00000 0.00088 46 4ZZ 0.00336 0.00000 0.00000 0.00000 0.00315 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S -0.00011 -0.00030 -0.00008 -0.00009 -0.00121 51 2S -0.00153 -0.00356 -0.00067 -0.00129 -0.00046 52 5 H 1S -0.00011 -0.00030 -0.00008 -0.00009 -0.00121 53 2S -0.00153 -0.00356 -0.00067 -0.00129 -0.00046 54 6 H 1S 0.03272 0.00313 0.02426 0.07099 0.04029 55 2S 0.01861 0.00138 0.01310 0.03892 0.01793 56 7 H 1S 0.03272 0.00313 0.02426 0.07099 0.04029 57 2S 0.01861 0.00138 0.01310 0.03892 0.01793 41 42 43 44 45 41 3PX 0.10994 42 3PY 0.00000 0.09706 43 3PZ 0.00000 0.00000 0.09090 44 4XX 0.00000 0.00000 0.00000 0.00134 45 4YY 0.00000 0.00000 0.00000 -0.00010 0.00139 46 4ZZ 0.00000 0.00000 0.00000 -0.00016 -0.00014 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 H 1S -0.00324 0.00016 -0.00114 0.00003 -0.00001 51 2S -0.00808 0.00133 -0.00385 0.00022 -0.00013 52 5 H 1S -0.00324 0.00016 -0.00114 0.00003 -0.00001 53 2S -0.00808 0.00133 -0.00385 0.00022 -0.00013 54 6 H 1S 0.00144 0.01487 0.04409 -0.00094 -0.00060 55 2S 0.00080 0.01392 0.03668 -0.00143 -0.00090 56 7 H 1S 0.00144 0.01487 0.04409 -0.00094 -0.00060 57 2S 0.00080 0.01392 0.03668 -0.00143 -0.00090 46 47 48 49 50 46 4ZZ 0.00130 47 4XY 0.00000 0.00125 48 4XZ 0.00000 0.00000 0.00045 49 4YZ 0.00000 0.00000 0.00000 0.00181 50 4 H 1S 0.00000 0.00000 0.00003 0.00002 0.21239 51 2S 0.00006 -0.00008 0.00017 0.00003 0.09767 52 5 H 1S 0.00000 0.00000 0.00003 0.00002 -0.00049 53 2S 0.00006 -0.00008 0.00017 0.00003 -0.00689 54 6 H 1S 0.00318 0.00008 0.00035 0.00298 -0.00001 55 2S 0.00237 0.00001 0.00005 0.00071 -0.00059 56 7 H 1S 0.00318 0.00008 0.00035 0.00298 0.00000 57 2S 0.00237 0.00001 0.00005 0.00071 0.00015 51 52 53 54 55 51 2S 0.12109 52 5 H 1S -0.00689 0.21239 53 2S -0.02156 0.09767 0.12109 54 6 H 1S -0.00059 0.00000 0.00015 0.21239 55 2S -0.00138 0.00015 0.00074 0.09767 0.12110 56 7 H 1S 0.00015 -0.00001 -0.00059 -0.00049 -0.00689 57 2S 0.00074 -0.00059 -0.00138 -0.00689 -0.02156 56 57 56 7 H 1S 0.21239 57 2S 0.09767 0.12110 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98840 3 2PX 1.98787 4 2PY 1.98773 5 2PZ 1.99231 6 3S 1.42954 7 3PX 0.85042 8 3PY 0.84282 9 3PZ 1.26918 10 4S 0.53948 11 4PX 0.22238 12 4PY 0.20913 13 4PZ 0.68126 14 5XX 0.00725 15 5YY 0.00969 16 5ZZ -0.02515 17 5XY 0.01823 18 5XZ 0.00388 19 5YZ 0.00423 20 2 C 1S 1.99186 21 2S 0.68991 22 2PX 0.65282 23 2PY 0.65943 24 2PZ 0.75897 25 3S 0.64996 26 3PX 0.24707 27 3PY 0.32960 28 3PZ 0.36046 29 4XX 0.00962 30 4YY -0.01573 31 4ZZ 0.01230 32 4XY 0.00957 33 4XZ 0.01420 34 4YZ 0.00288 35 3 C 1S 1.99186 36 2S 0.68991 37 2PX 0.66981 38 2PY 0.64243 39 2PZ 0.75898 40 3S 0.64995 41 3PX 0.31977 42 3PY 0.25688 43 3PZ 0.36043 44 4XX -0.01473 45 4YY 0.00872 46 4ZZ 0.01230 47 4XY 0.00948 48 4XZ 0.00330 49 4YZ 0.01378 50 4 H 1S 0.52553 51 2S 0.28370 52 5 H 1S 0.52553 53 2S 0.28370 54 6 H 1S 0.52553 55 2S 0.28371 56 7 H 1S 0.52553 57 2S 0.28371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.787773 0.183017 0.183008 -0.034129 -0.034129 -0.034130 2 C 0.183017 5.195449 0.290694 0.375593 0.375593 -0.023714 3 C 0.183008 0.290694 5.195407 -0.023714 -0.023714 0.375594 4 H -0.034129 0.375593 -0.023714 0.528826 -0.035823 -0.002563 5 H -0.034129 0.375593 -0.023714 -0.035823 0.528826 0.001041 6 H -0.034130 -0.023714 0.375594 -0.002563 0.001041 0.528833 7 H -0.034130 -0.023714 0.375594 0.001041 -0.002563 -0.035824 7 1 S -0.034130 2 C -0.023714 3 C 0.375594 4 H 0.001041 5 H -0.002563 6 H -0.035824 7 H 0.528833 Mulliken atomic charges: 1 1 S -0.017280 2 C -0.372916 3 C -0.372867 4 H 0.190769 5 H 0.190769 6 H 0.190763 7 H 0.190763 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.017280 2 C 0.008622 3 C 0.008658 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.262303 2 C 0.141456 3 C 0.141471 4 H -0.005154 5 H -0.005154 6 H -0.005158 7 H -0.005158 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.262303 2 C 0.131147 3 C 0.131155 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4535 Y= 1.5808 Z= 0.0000 Tot= 2.1474 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0152 YY= -25.1739 ZZ= -26.0377 XY= 0.9442 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3937 YY= 0.2351 ZZ= -0.6288 XY= 0.9442 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7861 YYY= 1.4856 ZZZ= 0.0000 XYY= 1.3556 XXY= -1.0177 XXZ= 0.0000 XZZ= -2.7480 YZZ= 2.9886 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.3533 YYYY= -116.4324 ZZZZ= -44.6222 XXXY= 14.7919 XXXZ= 0.0000 YYYX= 15.4224 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4476 XXZZ= -25.4095 YYZZ= -26.5330 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.6825 N-N= 1.004581257119D+02 E-N=-1.328807673464D+03 KE= 4.746794900431D+02 Symmetry A' KE= 4.319742058798D+02 Symmetry A" KE= 4.270528416338D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -88.86870 120.97904 2 (A')--O -10.23142 15.88127 3 (A')--O -10.23111 15.88596 4 (A')--O -7.93022 18.50125 5 (A')--O -5.89556 17.50151 6 (A')--O -5.89201 17.51548 7 (A")--O -5.88403 17.52713 8 (A')--O -0.86055 1.65058 9 (A')--O -0.62264 1.33923 10 (A')--O -0.61832 2.08886 11 (A")--O -0.49407 0.95268 12 (A')--O -0.45306 1.44564 13 (A")--O -0.38971 1.07303 14 (A')--O -0.32557 1.58377 15 (A')--O -0.31250 1.61452 16 (A")--O -0.22551 1.79980 17 (A')--V 0.00845 1.62523 18 (A')--V 0.05771 1.76346 19 (A')--V 0.10778 1.07051 20 (A")--V 0.10968 0.84314 21 (A')--V 0.13752 1.28617 22 (A")--V 0.21039 0.97197 23 (A')--V 0.22690 1.23899 24 (A')--V 0.33767 1.64908 25 (A')--V 0.35944 2.30592 26 (A")--V 0.40117 2.29800 27 (A')--V 0.41137 2.40337 28 (A')--V 0.48040 1.55039 29 (A")--V 0.52235 1.72294 30 (A')--V 0.53847 2.15695 31 (A')--V 0.56827 2.02883 32 (A")--V 0.64278 2.00157 33 (A')--V 0.65416 2.38530 34 (A')--V 0.78974 2.17368 35 (A")--V 0.84045 2.53223 36 (A")--V 0.86564 2.76111 37 (A')--V 0.86891 2.70013 38 (A')--V 0.87841 2.62584 39 (A")--V 0.89700 2.28968 40 (A')--V 0.94576 2.73270 41 (A')--V 0.99452 2.60216 42 (A')--V 1.05015 2.04879 43 (A")--V 1.10933 2.31304 44 (A')--V 1.30083 2.29878 45 (A")--V 1.60376 2.80613 46 (A')--V 1.67580 2.99721 47 (A')--V 1.87685 3.43384 48 (A")--V 1.89912 3.09512 49 (A")--V 2.00229 3.43426 50 (A')--V 2.12707 3.87788 51 (A')--V 2.16868 3.57214 52 (A')--V 2.30308 3.60489 53 (A")--V 2.48174 3.91805 54 (A')--V 2.55863 4.31155 55 (A')--V 3.90620 12.45336 56 (A')--V 4.17856 10.76093 57 (A')--V 4.27374 10.10466 Total kinetic energy from orbitals= 4.746794900431D+02 Exact polarizability: 37.331 -4.840 38.144 0.000 0.000 27.336 Approx polarizability: 58.038 -11.739 60.011 0.000 0.000 37.458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098107 -0.000000001 -0.000326517 2 6 -0.000081748 0.000000001 0.000284309 3 6 0.000250394 0.000000000 0.000132310 4 1 -0.000053917 -0.000004902 -0.000000027 5 1 -0.000053917 0.000004902 -0.000000027 6 1 0.000018647 -0.000007836 -0.000045024 7 1 0.000018647 0.000007835 -0.000045024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326517 RMS 0.000118460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000098( 1) 0.000000( 8) -0.000327( 15) 2 C -0.000082( 2) 0.000000( 9) 0.000284( 16) 3 C 0.000250( 3) 0.000000( 10) 0.000132( 17) 4 H -0.000054( 4) -0.000005( 11) 0.000000( 18) 5 H -0.000054( 5) 0.000005( 12) 0.000000( 19) 6 H 0.000019( 6) -0.000008( 13) -0.000045( 20) 7 H 0.000019( 7) 0.000008( 14) -0.000045( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000326517 RMS 0.000118460 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. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 100.4581257088 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= 1977192. SCF Done: E(RB+HF-LYP) = -476.784642836 A.U. after 9 cycles Convg = 0.5339D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1797364. 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= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 34.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86880 -10.23132 -10.22978 -7.93041 -5.89573 Alpha occ. eigenvalues -- -5.89216 -5.88426 -0.86015 -0.62176 -0.61786 Alpha occ. eigenvalues -- -0.49309 -0.45257 -0.38853 -0.32537 -0.31246 Alpha occ. eigenvalues -- -0.22609 Alpha virt. eigenvalues -- 0.00831 0.05742 0.10907 0.11113 0.13924 Alpha virt. eigenvalues -- 0.21242 0.22789 0.33708 0.35741 0.39996 Alpha virt. eigenvalues -- 0.41032 0.48149 0.52312 0.54019 0.56983 Alpha virt. eigenvalues -- 0.64276 0.65512 0.78949 0.84157 0.86702 Alpha virt. eigenvalues -- 0.86944 0.87969 0.89724 0.94673 0.99413 Alpha virt. eigenvalues -- 1.05077 1.10960 1.30160 1.60440 1.67653 Alpha virt. eigenvalues -- 1.87763 1.90004 2.00328 2.12789 2.16960 Alpha virt. eigenvalues -- 2.30386 2.48262 2.55948 3.90602 4.17918 Alpha virt. eigenvalues -- 4.27460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.802939 0.181724 0.182346 -0.033594 -0.033594 -0.034407 2 C 0.181724 5.189015 0.291302 0.377078 0.377078 -0.023209 3 C 0.182346 0.291302 5.196463 -0.023953 -0.023953 0.375103 4 H -0.033594 0.377078 -0.023953 0.518983 -0.034059 -0.002583 5 H -0.033594 0.377078 -0.023953 -0.034059 0.518983 0.001045 6 H -0.034407 -0.023209 0.375103 -0.002583 0.001045 0.530610 7 H -0.034407 -0.023209 0.375103 0.001045 -0.002583 -0.036077 7 1 S -0.034407 2 C -0.023209 3 C 0.375103 4 H 0.001045 5 H -0.002583 6 H -0.036077 7 H 0.530610 Mulliken atomic charges: 1 1 S -0.031008 2 C -0.369781 3 C -0.372411 4 H 0.197081 5 H 0.197081 6 H 0.189518 7 H 0.189518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.031008 2 C 0.024382 3 C 0.006625 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.277175 2 C 0.144960 3 C 0.142321 4 H 0.001341 5 H 0.001341 6 H -0.006394 7 H -0.006394 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.277175 2 C 0.147641 3 C 0.129534 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6327 Y= 1.6041 Z= 0.0000 Tot= 2.2889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9413 YY= -25.2233 ZZ= -26.0285 XY= 0.9686 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4564 YY= 0.1744 ZZ= -0.6308 XY= 0.9686 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4386 YYY= 1.5389 ZZZ= 0.0000 XYY= 1.1935 XXY= -0.9462 XXZ= 0.0000 XZZ= -2.9083 YZZ= 2.9942 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -110.8069 YYYY= -116.6758 ZZZZ= -44.5956 XXXY= 14.8983 XXXZ= 0.0000 YYYX= 15.4438 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4880 XXZZ= -25.2669 YYZZ= -26.5899 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.7054 N-N= 1.004581257088D+02 E-N=-1.328819627162D+03 KE= 4.746798086210D+02 Exact polarizability: 37.285 -4.887 38.202 0.000 0.000 27.300 Approx polarizability: 57.937 -11.782 60.079 0.000 0.000 37.412 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000828944 -0.000707066 0.000000000 2 6 -0.000592595 0.000557337 0.000000000 3 6 -0.000269378 0.000397942 0.000000000 4 1 0.000126111 -0.000133210 -0.000096630 5 1 0.000126111 -0.000133210 0.000096630 6 1 -0.000109596 0.000009103 0.000049731 7 1 -0.000109596 0.000009103 -0.000049732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828944 RMS 0.000323295 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. 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. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 100.4581257150 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= 1977192. SCF Done: E(RB+HF-LYP) = -476.782481610 A.U. after 9 cycles Convg = 0.5259D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1797364. 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= 3.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 34.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86863 -10.23278 -10.23123 -7.93006 -5.89542 Alpha occ. eigenvalues -- -5.89188 -5.88381 -0.86097 -0.62377 -0.61856 Alpha occ. eigenvalues -- -0.49509 -0.45356 -0.39089 -0.32578 -0.31256 Alpha occ. eigenvalues -- -0.22493 Alpha virt. eigenvalues -- 0.00855 0.05793 0.10623 0.10810 0.13605 Alpha virt. eigenvalues -- 0.20846 0.22590 0.33822 0.36146 0.40237 Alpha virt. eigenvalues -- 0.41245 0.47926 0.52156 0.53671 0.56679 Alpha virt. eigenvalues -- 0.64278 0.65320 0.78997 0.83908 0.86445 Alpha virt. eigenvalues -- 0.86819 0.87723 0.89679 0.94483 0.99490 Alpha virt. eigenvalues -- 1.04954 1.10904 1.30007 1.60310 1.67505 Alpha virt. eigenvalues -- 1.87605 1.89818 2.00129 2.12620 2.16780 Alpha virt. eigenvalues -- 2.30230 2.48086 2.55778 3.90636 4.17791 Alpha virt. eigenvalues -- 4.27289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.772809 0.184200 0.183603 -0.034678 -0.034678 -0.033856 2 C 0.184200 5.202385 0.289941 0.373974 0.373974 -0.024226 3 C 0.183603 0.289941 5.194512 -0.023463 -0.023463 0.376088 4 H -0.034678 0.373974 -0.023463 0.538896 -0.037645 -0.002541 5 H -0.034678 0.373974 -0.023463 -0.037645 0.538896 0.001037 6 H -0.033856 -0.024226 0.376088 -0.002541 0.001037 0.527053 7 H -0.033856 -0.024226 0.376088 0.001037 -0.002541 -0.035573 7 1 S -0.033856 2 C -0.024226 3 C 0.376088 4 H 0.001037 5 H -0.002541 6 H -0.035573 7 H 0.527053 Mulliken atomic charges: 1 1 S -0.003545 2 C -0.376023 3 C -0.373306 4 H 0.184419 5 H 0.184419 6 H 0.192018 7 H 0.192018 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.003545 2 C -0.007185 3 C 0.010730 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.247418 2 C 0.138000 3 C 0.140562 4 H -0.011685 5 H -0.011685 6 H -0.003887 7 H -0.003887 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.247418 2 C 0.114629 3 C 0.132789 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2741 Y= 1.5576 Z= 0.0000 Tot= 2.0123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0909 YY= -25.1246 ZZ= -26.0474 XY= 0.9199 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3300 YY= 0.2964 ZZ= -0.6264 XY= 0.9199 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1320 YYY= 1.4332 ZZZ= 0.0000 XYY= 1.5176 XXY= -1.0885 XXZ= 0.0000 XZZ= -2.5866 YZZ= 2.9831 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.9139 YYYY= -116.1899 ZZZZ= -44.6508 XXXY= 14.6866 XXXZ= 0.0000 YYYX= 15.4017 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4093 XXZZ= -25.5554 YYZZ= -26.4762 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.6597 N-N= 1.004581257150D+02 E-N=-1.328795260276D+03 KE= 4.746790826661D+02 Exact polarizability: 37.380 -4.797 38.088 0.000 0.000 27.374 Approx polarizability: 58.144 -11.696 59.943 0.000 0.000 37.505 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000262288 0.000264286 0.000000000 2 6 -0.000009741 -0.000474234 0.000000000 3 6 0.000232008 0.000166229 0.000000000 4 1 -0.000188345 0.000032377 0.000117562 5 1 -0.000188345 0.000032377 -0.000117562 6 1 0.000208355 -0.000010518 -0.000032043 7 1 0.000208355 -0.000010518 0.000032043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474234 RMS 0.000173874 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. 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. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 100.4581257081 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= 1977192. SCF Done: E(RB+HF-LYP) = -476.782388432 A.U. after 9 cycles Convg = 0.5201D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1797364. 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= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 34.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86862 -10.23278 -10.23136 -7.93005 -5.89541 Alpha occ. eigenvalues -- -5.89187 -5.88380 -0.86100 -0.62384 -0.61860 Alpha occ. eigenvalues -- -0.49518 -0.45360 -0.39099 -0.32580 -0.31256 Alpha occ. eigenvalues -- -0.22488 Alpha virt. eigenvalues -- 0.00857 0.05795 0.10612 0.10797 0.13589 Alpha virt. eigenvalues -- 0.20827 0.22581 0.33828 0.36164 0.40248 Alpha virt. eigenvalues -- 0.41254 0.47917 0.52149 0.53656 0.56665 Alpha virt. eigenvalues -- 0.64278 0.65311 0.79000 0.83899 0.86433 Alpha virt. eigenvalues -- 0.86815 0.87711 0.89677 0.94474 0.99493 Alpha virt. eigenvalues -- 1.04949 1.10902 1.30000 1.60304 1.67499 Alpha virt. eigenvalues -- 1.87598 1.89810 2.00120 2.12613 2.16771 Alpha virt. eigenvalues -- 2.30223 2.48078 2.55771 3.90637 4.17786 Alpha virt. eigenvalues -- 4.27282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.771507 0.183711 0.184243 -0.033899 -0.033899 -0.034658 2 C 0.183711 5.195103 0.289896 0.375960 0.375960 -0.023505 3 C 0.184243 0.289896 5.202276 -0.024208 -0.024208 0.374012 4 H -0.033899 0.375960 -0.024208 0.527873 -0.035722 -0.002538 5 H -0.033899 0.375960 -0.024208 -0.035722 0.527873 0.001037 6 H -0.034658 -0.023505 0.374012 -0.002538 0.001037 0.538787 7 H -0.034658 -0.023505 0.374012 0.001037 -0.002538 -0.037631 7 1 S -0.034658 2 C -0.023505 3 C 0.374012 4 H 0.001037 5 H -0.002538 6 H -0.037631 7 H 0.538787 Mulliken atomic charges: 1 1 S -0.002345 2 C -0.373619 3 C -0.376024 4 H 0.191497 5 H 0.191497 6 H 0.184497 7 H 0.184497 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.002345 2 C 0.009376 3 C -0.007030 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.246117 2 C 0.140248 3 C 0.137932 4 H -0.004427 5 H -0.004427 6 H -0.011605 7 H -0.011605 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.246117 2 C 0.131395 3 C 0.114723 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1609 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4304 Y= 1.3975 Z= 0.0000 Tot= 1.9997 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9770 YY= -25.2408 ZZ= -26.0482 XY= 0.9077 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4450 YY= 0.1812 ZZ= -0.6262 XY= 0.9077 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7188 YYY= 0.8106 ZZZ= 0.0000 XYY= 1.4112 XXY= -1.1794 XXZ= 0.0000 XZZ= -2.7426 YZZ= 2.8263 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.1655 YYYY= -116.9301 ZZZZ= -44.6532 XXXY= 14.7500 XXXZ= 0.0000 YYYX= 15.2621 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4237 XXZZ= -25.3699 YYZZ= -26.6693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.6411 N-N= 1.004581257081D+02 E-N=-1.328794181732D+03 KE= 4.746790476144D+02 Exact polarizability: 37.286 -4.785 38.181 0.000 0.000 27.377 Approx polarizability: 57.987 -11.678 60.103 0.000 0.000 37.509 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000225021 0.000381791 0.000000000 2 6 -0.000174023 -0.000266551 0.000000000 3 6 0.000487637 -0.000053511 0.000000000 4 1 -0.000038234 -0.000202603 -0.000026167 5 1 -0.000038234 -0.000202603 0.000026167 6 1 -0.000006062 0.000171739 0.000117390 7 1 -0.000006062 0.000171739 -0.000117390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487637 RMS 0.000184055 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. 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. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 100.4581257157 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= 1977192. SCF Done: E(RB+HF-LYP) = -476.784738920 A.U. after 9 cycles Convg = 0.5258D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1797364. 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= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 34.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86880 -10.23119 -10.22977 -7.93042 -5.89575 Alpha occ. eigenvalues -- -5.89218 -5.88429 -0.86011 -0.62166 -0.61785 Alpha occ. eigenvalues -- -0.49300 -0.45253 -0.38842 -0.32535 -0.31246 Alpha occ. eigenvalues -- -0.22614 Alpha virt. eigenvalues -- 0.00831 0.05740 0.10922 0.11127 0.13936 Alpha virt. eigenvalues -- 0.21258 0.22798 0.33703 0.35724 0.39985 Alpha virt. eigenvalues -- 0.41023 0.48159 0.52319 0.54035 0.56996 Alpha virt. eigenvalues -- 0.64276 0.65521 0.78947 0.84170 0.86712 Alpha virt. eigenvalues -- 0.86950 0.87980 0.89725 0.94681 0.99410 Alpha virt. eigenvalues -- 1.05083 1.10962 1.30166 1.60446 1.67660 Alpha virt. eigenvalues -- 1.87770 1.90012 2.00336 2.12797 2.16967 Alpha virt. eigenvalues -- 2.30393 2.48270 2.55955 3.90601 4.17923 Alpha virt. eigenvalues -- 4.27467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.804275 0.182242 0.181651 -0.034362 -0.034362 -0.033616 2 C 0.182242 5.195938 0.291374 0.375232 0.375232 -0.023911 3 C 0.181651 0.291374 5.189025 -0.023228 -0.023228 0.377045 4 H -0.034362 0.375232 -0.023228 0.529769 -0.035926 -0.002585 5 H -0.034362 0.375232 -0.023228 -0.035926 0.529769 0.001046 6 H -0.033616 -0.023911 0.377045 -0.002585 0.001046 0.519103 7 H -0.033616 -0.023911 0.377045 0.001046 -0.002585 -0.034074 7 1 S -0.033616 2 C -0.023911 3 C 0.377045 4 H 0.001046 5 H -0.002585 6 H -0.034074 7 H 0.519103 Mulliken atomic charges: 1 1 S -0.032213 2 C -0.372196 3 C -0.369684 4 H 0.190053 5 H 0.190053 6 H 0.196993 7 H 0.196993 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.032213 2 C 0.007910 3 C 0.024303 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.278480 2 C 0.142600 3 C 0.145063 4 H -0.005847 5 H -0.005847 6 H 0.001256 7 H 0.001256 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.278480 2 C 0.130906 3 C 0.147575 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1045 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4769 Y= 1.7639 Z= 0.0000 Tot= 2.3006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0536 YY= -25.1089 ZZ= -26.0277 XY= 0.9808 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3431 YY= 0.2879 ZZ= -0.6309 XY= 0.9808 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8546 YYY= 2.1594 ZZZ= 0.0000 XYY= 1.2990 XXY= -0.8559 XXZ= 0.0000 XZZ= -2.7537 YZZ= 3.1499 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.5420 YYYY= -115.9494 ZZZZ= -44.5931 XXXY= 14.8344 XXXZ= 0.0000 YYYX= 15.5834 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4737 XXZZ= -25.4493 YYZZ= -26.3999 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.7238 N-N= 1.004581257157D+02 E-N=-1.328820684737D+03 KE= 4.746798377603D+02 Exact polarizability: 37.376 -4.899 38.111 0.000 0.000 27.297 Approx polarizability: 58.089 -11.800 59.924 0.000 0.000 37.408 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000746736 -0.000872438 0.000000000 2 6 -0.000413194 0.000340701 0.000000000 3 6 -0.000536871 0.000635462 0.000000000 4 1 -0.000004749 0.000103090 0.000037864 5 1 -0.000004749 0.000103090 -0.000037864 6 1 0.000106414 -0.000154952 -0.000090672 7 1 0.000106414 -0.000154952 0.000090672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872438 RMS 0.000338687 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. 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. 57 basis functions, 124 primitive gaussians, 57 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 100.4581257119 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 The nuclear repulsion energy is now 100.4581257119 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= 1977192. SCF Done: E(RB+HF-LYP) = -476.783544378 A.U. after 9 cycles Convg = 0.1185D-08 -V/T = 2.0044 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 57 NOA= 16 NOB= 16 NVA= 41 NVB= 41 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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= 1797364. 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= 4.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 29 with in-core refinement. Isotropic polarizability for W= 0.000000 34.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.86871 -10.23143 -10.23112 -7.93023 -5.89557 Alpha occ. eigenvalues -- -5.89202 -5.88404 -0.86056 -0.62265 -0.61833 Alpha occ. eigenvalues -- -0.49408 -0.45306 -0.38972 -0.32558 -0.31251 Alpha occ. eigenvalues -- -0.22551 Alpha virt. eigenvalues -- 0.00844 0.05768 0.10600 0.11147 0.13743 Alpha virt. eigenvalues -- 0.21034 0.22702 0.33761 0.35942 0.40124 Alpha virt. eigenvalues -- 0.41136 0.48040 0.52233 0.53847 0.56827 Alpha virt. eigenvalues -- 0.64277 0.65415 0.78973 0.84038 0.86541 Alpha virt. eigenvalues -- 0.86911 0.87847 0.89700 0.94579 0.99451 Alpha virt. eigenvalues -- 1.05016 1.10932 1.30083 1.60375 1.67580 Alpha virt. eigenvalues -- 1.87684 1.89911 2.00228 2.12707 2.16868 Alpha virt. eigenvalues -- 2.30308 2.48174 2.55863 3.90619 4.17855 Alpha virt. eigenvalues -- 4.27374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.787827 0.182995 0.182987 -0.035054 -0.033212 -0.035055 2 C 0.182995 5.195534 0.290711 0.374640 0.376434 -0.024145 3 C 0.182987 0.290711 5.195493 -0.024145 -0.023288 0.374641 4 H -0.035054 0.374640 -0.024145 0.538308 -0.035822 -0.002717 5 H -0.033212 0.376434 -0.023288 -0.035822 0.519510 0.001041 6 H -0.035055 -0.024145 0.374641 -0.002717 0.001041 0.538316 7 H -0.033213 -0.023288 0.376435 0.001041 -0.002414 -0.035823 7 1 S -0.033213 2 C -0.023288 3 C 0.376435 4 H 0.001041 5 H -0.002414 6 H -0.035823 7 H 0.519517 Mulliken atomic charges: 1 1 S -0.017275 2 C -0.372880 3 C -0.372832 4 H 0.183748 5 H 0.197752 6 H 0.183742 7 H 0.197746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.017275 2 C 0.008619 3 C 0.008655 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.262283 2 C 0.141467 3 C 0.141485 4 H -0.010827 5 H 0.000495 6 H -0.010830 7 H 0.000493 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.262283 2 C 0.131135 3 C 0.131148 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 203.1326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4534 Y= 1.5807 Z= -0.1313 Tot= 2.1513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.0155 YY= -25.1742 ZZ= -26.0383 XY= 0.9441 XZ= 0.0390 YZ= -0.0424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3938 YY= 0.2352 ZZ= -0.6290 XY= 0.9441 XZ= 0.0390 YZ= -0.0424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7853 YYY= 1.4848 ZZZ= -0.2855 XYY= 1.3555 XXY= -1.0177 XXZ= -0.1913 XZZ= -2.7476 YZZ= 2.9882 YYZ= -0.1898 XYZ= -0.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -111.3556 YYYY= -116.4346 ZZZZ= -44.6247 XXXY= 14.7916 XXXZ= 0.2349 YYYX= 15.4220 YYYZ= -0.2323 ZZZX= 0.0991 ZZZY= -0.1078 XXYY= -40.4480 XXZZ= -25.4108 YYZZ= -26.5342 XXYZ= -0.0004 YYXZ= -0.0210 ZZXY= 6.6824 N-N= 1.004581257119D+02 E-N=-1.328807479623D+03 KE= 4.746794641108D+02 Exact polarizability: 37.332 -4.842 38.145 -0.037 0.040 27.337 Approx polarizability: 58.038 -11.738 60.011 -0.039 0.042 37.459 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000260163 -0.000220383 0.000314438 2 6 -0.000286923 0.000038109 -0.000206930 3 6 -0.000021326 0.000276002 -0.000206855 4 1 -0.000140599 -0.000027977 0.000037799 5 1 0.000089928 -0.000071556 0.000011849 6 1 0.000037376 0.000119400 0.000040768 7 1 0.000061380 -0.000113595 0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314438 RMS 0.000158945 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Skip step-back as it is equivalent to step-up. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 2.6295290866D-05 Isotropic polarizability= 34.27 Bohr**3. 1 2 3 1 0.373311D+02 2 -0.484209D+01 0.381448D+02 3 0.000000D+00 0.000000D+00 0.273367D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4751731237D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 4 D= 3.7588204683D-04 Max difference in off-diagonal hyperpolarizabilities= 4.0371715534D-03 ZZY Final packed hyperpolarizability: K= 1 block: 1 1 -0.252277D+02 K= 2 block: 1 2 1 -0.239034D+02 2 0.303109D+02 0.183775D+02 K= 3 block: 1 2 3 1 0.000000D+00 2 0.000000D+00 0.000000D+00 3 -0.194774D+02 0.211839D+02 0.000000D+00 Full mass-weighted force constant matrix: Low frequencies --- -25.4079 -8.9791 -3.5573 0.0045 0.0055 0.0056 Low frequencies --- 635.2448 665.5197 844.2685 Diagonal vibrational polarizability: 1.3768577 1.4664374 0.1990662 Diagonal vibrational hyperpolarizability: -1.4407307 6.0139246 0.0000000 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 -- 635.2448 665.5196 844.2680 Red. masses -- 10.7260 6.4534 1.0218 Frc consts -- 2.5502 1.6841 0.4291 IR Inten -- 26.7181 0.2008 0.5476 Raman Activ -- 16.2017 15.0276 4.5197 Depolar (P) -- 0.4128 0.7500 0.7500 Depolar (U) -- 0.5844 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.26 -0.28 0.00 0.12 0.11 0.00 0.00 0.00 -0.01 2 6 -0.20 0.44 0.00 -0.42 0.17 0.00 0.00 0.00 -0.02 3 6 -0.42 0.24 0.00 0.13 -0.44 0.00 0.00 0.00 -0.02 4 1 -0.14 0.27 0.00 -0.34 0.15 0.04 0.23 0.40 0.19 5 1 -0.14 0.27 0.00 -0.34 0.15 -0.04 -0.23 -0.40 0.19 6 1 -0.26 0.17 0.00 0.12 -0.35 -0.04 -0.42 -0.20 0.19 7 1 -0.26 0.17 0.00 0.12 -0.35 0.04 0.42 0.20 0.19 4 5 6 A" A" A' Frequencies -- 911.7559 969.6371 1058.4000 Red. masses -- 1.0682 1.1430 1.1894 Frc consts -- 0.5232 0.6331 0.7850 IR Inten -- 0.0000 5.4931 0.1686 Raman Activ -- 0.2791 15.4212 4.6837 Depolar (P) -- 0.7500 0.7500 0.6888 Depolar (U) -- 0.8571 0.8571 0.8157 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.05 0.00 0.00 -0.07 -0.09 0.01 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.09 0.00 4 1 -0.38 0.30 -0.13 0.38 -0.30 0.12 0.04 -0.49 0.00 5 1 0.38 -0.30 -0.13 -0.38 0.30 0.12 0.04 -0.49 0.00 6 1 0.27 -0.40 0.13 0.26 -0.41 0.12 0.49 -0.08 0.00 7 1 -0.27 0.40 0.13 -0.26 0.41 0.12 0.49 -0.08 0.00 7 8 9 A' A' A" Frequencies -- 1085.9716 1161.0626 1207.7096 Red. masses -- 1.2577 2.9312 1.3131 Frc consts -- 0.8739 2.3282 1.1284 IR Inten -- 36.1417 3.7129 0.0000 Raman Activ -- 1.9320 22.2777 5.3345 Depolar (P) -- 0.7500 0.0737 0.7500 Depolar (U) -- 0.8571 0.1373 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 2 6 -0.02 0.10 0.00 0.21 0.20 0.00 0.00 0.00 0.12 3 6 0.10 -0.03 0.00 -0.21 -0.20 0.00 0.00 0.00 -0.12 4 1 0.16 -0.47 0.01 0.42 -0.18 0.04 -0.22 -0.43 -0.08 5 1 0.16 -0.47 -0.01 0.42 -0.18 -0.04 0.22 0.43 -0.08 6 1 -0.45 0.20 -0.01 0.14 -0.43 0.04 -0.45 -0.18 0.08 7 1 -0.45 0.20 0.01 0.14 -0.43 -0.04 0.45 0.18 0.08 10 11 12 A' A' A' Frequencies -- 1500.8160 1526.0566 3146.4406 Red. masses -- 1.0862 1.1953 1.0484 Frc consts -- 1.4415 1.6401 6.1153 IR Inten -- 0.1468 5.9248 14.7765 Raman Activ -- 10.3633 8.9560 35.5787 Depolar (P) -- 0.7500 0.5895 0.7116 Depolar (U) -- 0.8571 0.7418 0.8315 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.03 0.00 -0.09 -0.03 0.00 -0.04 -0.01 0.00 3 6 0.03 0.05 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 4 1 -0.39 -0.12 -0.28 0.38 0.12 0.30 0.23 0.06 -0.39 5 1 -0.39 -0.12 0.28 0.38 0.12 -0.30 0.23 0.06 0.39 6 1 -0.15 -0.38 0.28 -0.15 -0.36 0.29 0.09 0.26 0.46 7 1 -0.15 -0.38 -0.28 -0.15 -0.36 -0.29 0.09 0.26 -0.46 13 14 15 A' A" A" Frequencies -- 3147.2937 3224.1587 3238.3686 Red. masses -- 1.0568 1.1206 1.1186 Frc consts -- 6.1675 6.8631 6.9116 IR Inten -- 13.2641 0.0001 8.2465 Raman Activ -- 185.8514 101.1642 50.8703 Depolar (P) -- 0.0333 0.7500 0.7500 Depolar (U) -- 0.0645 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.01 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 3 6 -0.02 -0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.07 4 1 -0.27 -0.07 0.46 -0.26 -0.07 0.42 0.26 0.07 -0.42 5 1 -0.27 -0.07 -0.46 0.26 0.07 0.42 -0.26 -0.07 -0.42 6 1 0.08 0.22 0.39 -0.09 -0.25 -0.42 -0.09 -0.25 -0.42 7 1 0.08 0.22 -0.39 0.09 0.25 -0.42 0.09 0.25 -0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 6 and mass 12.00000 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 Molecular mass: 60.00337 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 81.84354 171.01507 228.75906 X -0.67684 0.73613 0.00000 Y 0.73613 0.67684 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.05829 0.50647 0.37862 Rotational constants (GHZ): 22.05111 10.55311 7.88927 Zero-point vibrational energy 145482.1 (Joules/Mol) 34.77105 (Kcal/Mol) Vibrational temperatures: 913.97 957.53 1214.71 1311.81 1395.09 (Kelvin) 1522.80 1562.47 1670.51 1737.62 2159.34 2195.65 4527.02 4528.25 4638.84 4659.28 Zero-point correction= 0.055411 (Hartree/Particle) Thermal correction to Energy= 0.058773 Thermal correction to Enthalpy= 0.059717 Thermal correction to Gibbs Free Energy= 0.030122 Sum of electronic and zero-point Energies= -476.728084 Sum of electronic and thermal Energies= -476.724722 Sum of electronic and thermal Enthalpies= -476.723778 Sum of electronic and thermal Free Energies= -476.753373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.881 10.478 62.288 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 22.686 Vibrational 35.103 4.516 1.406 Q Log10(Q) Ln(Q) Total Bot 0.139578D-13 -13.855182 -31.902736 Total V=0 0.428692D+12 11.632145 26.784004 Vib (Bot) 0.377185D-25 -25.423446 -58.539647 Vib (V=0) 0.115846D+01 0.063881 0.147092 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182692D+08 7.261719 16.720725 Rotational 0.202556D+05 4.306545 9.916186 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000098107 -0.000000001 -0.000326517 2 6 -0.000081748 0.000000001 0.000284309 3 6 0.000250394 0.000000000 0.000132310 4 1 -0.000053917 -0.000004902 -0.000000027 5 1 -0.000053917 0.000004902 -0.000000027 6 1 0.000018647 -0.000007836 -0.000045024 7 1 0.000018647 0.000007835 -0.000045024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326517 RMS 0.000118460 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S -0.000098( 1) 0.000000( 8) -0.000327( 15) 2 C -0.000082( 2) 0.000000( 9) 0.000284( 16) 3 C 0.000250( 3) 0.000000( 10) 0.000132( 17) 4 H -0.000054( 4) -0.000005( 11) 0.000000( 18) 5 H -0.000054( 5) 0.000005( 12) 0.000000( 19) 6 H 0.000019( 6) -0.000008( 13) -0.000045( 20) 7 H 0.000019( 7) 0.000008( 14) -0.000045( 21) ------------------------------------------------------------------------ Internal Forces: Max 0.000326517 RMS 0.000118460 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 --- 0.02892 0.03393 0.05658 0.06775 0.07860 Eigenvalues --- 0.09511 0.11457 0.13957 0.20234 0.28454 Eigenvalues --- 0.29822 0.60299 0.77183 0.88485 0.97573 Angle between quadratic step and forces= 49.32 degrees. Linear search not attempted -- first point. TrRot= 0.000105 0.000000 0.000060 0.000000 -0.000027 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.66912 -0.00010 0.00000 -0.00012 0.00002 -0.66910 Y1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Z1 -1.51287 -0.00033 0.00000 -0.00060 -0.00056 -1.51343 X2 -0.66441 -0.00008 0.00000 0.00016 0.00021 -0.66420 Y2 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Z2 1.95860 0.00028 0.00000 0.00092 0.00096 1.95956 X3 1.89606 0.00025 0.00000 0.00044 0.00053 1.89659 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.82614 0.00013 0.00000 0.00069 0.00080 0.82694 X4 -1.34416 -0.00005 0.00000 -0.00099 -0.00096 -1.34512 Y4 -1.72887 0.00000 0.00000 0.00001 0.00001 -1.72886 Z4 2.83554 0.00000 0.00000 0.00012 0.00014 2.83568 X5 -1.34416 -0.00005 0.00000 -0.00099 -0.00096 -1.34512 Y5 1.72890 0.00000 0.00000 -0.00001 -0.00001 1.72889 Z5 2.83553 0.00000 0.00000 0.00012 0.00014 2.83567 X6 3.00218 0.00002 0.00000 0.00050 0.00058 3.00276 Y6 -1.72889 -0.00001 0.00000 -0.00005 -0.00005 -1.72894 Z6 0.91323 -0.00005 0.00000 -0.00088 -0.00074 0.91249 X7 3.00218 0.00002 0.00000 0.00050 0.00058 3.00276 Y7 1.72889 0.00001 0.00000 0.00005 0.00005 1.72894 Z7 0.91322 -0.00005 0.00000 -0.00088 -0.00074 0.91247 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-4.342668D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4S1|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Thiirane (Ethylene sulfide)||0,1| S,-0.3540840708,-0.0000033459,-0.8005760787|C,-0.351592239,0.000005279 7,1.0364445569|C,1.0033541955,0.000000879,0.4371723654|H,-0.7112999521 ,-0.9148799748,1.5005053403|H,-0.7112978105,0.9148957356,1.5004967458| H,1.5886838473,-0.9148883194,0.4832612993|H,1.588685989,0.9148891402,0 .4832527048||Version=x86-Win32-G03RevB.04|State=1-A'|HF=-476.7834956|R MSD=4.982e-009|RMSF=1.185e-004|Dipole=0.3417328,0.0000032,0.7726711|Di poleDeriv=-0.1366486,-0.0000009,-0.1907968,-0.0000009,-0.1663915,-0.00 00013,-0.1908805,-0.0000013,-0.4838677,0.0365068,0.0000011,0.2215962,0 .0000001,0.109512,0.0000005,0.0120319,0.0000008,0.2783479,0.0526464,0. 0000002,0.0265311,0.0000012,0.1095293,0.0000007,0.2361306,0.0000004,0. 2622382,0.0739816,-0.0138107,0.0246745,-0.0381795,-0.0131525,0.0451976 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THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 00:42:23 2010.