Entering Gaussian System, Link 0=g03 Input=a0009.gjf Output=a0009.log Initial command: l1.exe .\gxx.inp a0009.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4064. 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; ------------- Ethanedithiol ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37468 0.62207 0.23612 S 0.38314 0.63589 2.08436 H 1.40432 0.60682 -0.1315 H -0.12028 1.52514 -0.13133 H 1.07558 1.78674 2.22303 C -0.37474 -0.62203 -0.23612 H 0.12015 -1.52511 0.1314 H -1.40441 -0.60673 0.13143 S -0.38308 -0.63592 -2.08436 H -1.07586 -1.78656 -2.22303 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 0.374679 0.622066 0.236116 2 16 0 0.383139 0.635890 2.084363 3 1 0 1.404324 0.606821 -0.131499 4 1 0 -0.120275 1.525144 -0.131328 5 1 0 1.075577 1.786735 2.223033 6 6 0 -0.374745 -0.622028 -0.236117 7 1 0 0.120155 -1.525112 0.131395 8 1 0 -1.404411 -0.606732 0.131432 9 16 0 -0.383084 -0.635923 -2.084363 10 1 0 -1.075864 -1.786562 -2.223033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 S 1.848318 0.000000 3 H 1.093409 2.440022 0.000000 4 H 1.093410 2.439976 1.779810 0.000000 5 H 2.407395 1.350239 2.654071 2.653584 0.000000 6 C 1.527223 2.746156 2.164740 2.164737 3.735370 7 H 2.164745 2.924581 2.502667 3.070976 4.031887 8 H 2.164732 2.924617 3.070967 2.502587 4.031603 9 S 2.746154 4.425254 2.924537 2.924658 5.152730 10 H 3.735369 5.152730 4.031641 4.031846 6.096282 6 7 8 9 10 6 C 0.000000 7 H 1.093412 0.000000 8 H 1.093407 1.779809 0.000000 9 S 1.848317 2.439977 2.440021 0.000000 10 H 2.407394 2.653705 2.653949 1.350239 0.000000 Stoichiometry C2H6S2 Framework group C1[X(C2H6S2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507978 -0.570140 -0.000033 2 16 0 -2.207009 0.157577 -0.000052 3 1 0 -0.379547 -1.192292 -0.889963 4 1 0 -0.379676 -1.192392 0.889847 5 1 0 -2.873604 -1.016644 0.000497 6 6 0 0.507979 0.570141 0.000109 7 1 0 0.379628 1.192450 -0.889726 8 1 0 0.379596 1.192236 0.890083 9 16 0 2.207009 -0.157578 -0.000012 10 1 0 2.873604 1.016643 -0.000162 --------------------------------------------------------------------- Rotational constants (GHZ): 24.9992347 1.4940719 1.4353814 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.959939822834 -1.077408617623 -0.000062396016 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 -0.959939822834 -1.077408617623 -0.000062396016 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 -0.959939822834 -1.077408617623 -0.000062396016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.959939822834 -1.077408617623 -0.000062396016 0.8000000000D+00 0.1000000000D+01 Atom S2 Shell 5 S 6 bf 16 - 16 -4.170642820002 0.297777995866 -0.000099012752 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 -4.170642820002 0.297777995866 -0.000099012752 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 -4.170642820002 0.297777995866 -0.000099012752 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 -4.170642820002 0.297777995866 -0.000099012752 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 9 D 1 bf 29 - 34 -4.170642820002 0.297777995866 -0.000099012752 0.6500000000D+00 0.1000000000D+01 Atom H3 Shell 10 S 3 bf 35 - 35 -0.717239667154 -2.253105523712 -1.681786707118 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 11 S 1 bf 36 - 36 -0.717239667154 -2.253105523712 -1.681786707118 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 37 - 37 -0.717483217845 -2.253293930173 1.681566302911 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 38 - 38 -0.717483217845 -2.253293930173 1.681566302911 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 14 S 3 bf 39 - 39 -5.430324893138 -1.921178198075 0.000938678680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 15 S 1 bf 40 - 40 -5.430324893138 -1.921178198075 0.000938678680 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 16 S 6 bf 41 - 41 0.959941619054 1.077410130603 0.000206255323 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 C6 Shell 17 SP 3 bf 42 - 45 0.959941619054 1.077410130603 0.000206255323 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 C6 Shell 18 SP 1 bf 46 - 49 0.959941619054 1.077410130603 0.000206255323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 19 D 1 bf 50 - 55 0.959941619054 1.077410130603 0.000206255323 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 20 S 3 bf 56 - 56 0.717392816839 2.253404190064 -1.681338889305 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 0.717392816839 2.253404190064 -1.681338889305 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 22 S 3 bf 58 - 58 0.717332272143 2.252999589003 1.682013337968 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 0.717332272143 2.252999589003 1.682013337968 0.1612777588D+00 0.1000000000D+01 Atom S9 Shell 24 S 6 bf 60 - 60 4.170642052966 -0.297778786323 -0.000022808989 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 S9 Shell 25 SP 6 bf 61 - 64 4.170642052966 -0.297778786323 -0.000022808989 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 S9 Shell 26 SP 3 bf 65 - 68 4.170642052966 -0.297778786323 -0.000022808989 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 S9 Shell 27 SP 1 bf 69 - 72 4.170642052966 -0.297778786323 -0.000022808989 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S9 Shell 28 D 1 bf 73 - 78 4.170642052966 -0.297778786323 -0.000022808989 0.6500000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 79 - 79 5.430324184409 1.921177442315 -0.000306731133 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 80 - 80 5.430324184409 1.921177442315 -0.000306731133 0.1612777588D+00 0.1000000000D+01 There are 80 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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= 6062835. 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) = -876.193335166 A.U. after 12 cycles Convg = 0.5063D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5682059. CalDSu would require 216039 more words of memory to run efficiently. CalDSu: MaxMB= 28 is small; additional memory will improve performance. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. CalDSu would require 186360 more words of memory to run efficiently. CalDSu: MaxMB= 31 is small; additional memory will improve performance. 30 vectors were produced by pass 1. CalDSu would require 186360 more words of memory to run efficiently. CalDSu: MaxMB= 31 is small; additional memory will improve performance. 30 vectors were produced by pass 2. CalDSu would require 186360 more words of memory to run efficiently. CalDSu: MaxMB= 31 is small; additional memory will improve performance. 30 vectors were produced by pass 3. CalDSu would require 186360 more words of memory to run efficiently. CalDSu: MaxMB= 31 is small; additional memory will improve performance. 30 vectors were produced by pass 4. CalDSu would require 186360 more words of memory to run efficiently. CalDSu: MaxMB= 31 is small; additional memory will improve performance. 13 vectors were produced by pass 5. CalDSu would require 26763 more words of memory to run efficiently. CalDSu: MaxMB= 48 is small; additional memory will improve performance. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 166 with in-core refinement. CalDSu would require 216039 more words of memory to run efficiently. CalDSu: MaxMB= 28 is small; additional memory will improve performance. Isotropic polarizability for W= 0.000000 53.20 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88073 -88.88073 -10.23382 -10.23360 -7.94407 Alpha occ. eigenvalues -- -7.94406 -5.90914 -5.90914 -5.90558 -5.90557 Alpha occ. eigenvalues -- -5.89817 -5.89816 -0.82737 -0.75795 -0.67620 Alpha occ. eigenvalues -- -0.60594 -0.48446 -0.46441 -0.43269 -0.39092 Alpha occ. eigenvalues -- -0.37565 -0.34497 -0.33123 -0.24875 -0.23955 Alpha virt. eigenvalues -- 0.00190 0.03380 0.04383 0.09428 0.12422 Alpha virt. eigenvalues -- 0.12646 0.13408 0.16828 0.17842 0.33492 Alpha virt. eigenvalues -- 0.34189 0.34807 0.35954 0.37073 0.39264 Alpha virt. eigenvalues -- 0.39828 0.42999 0.47912 0.52398 0.58057 Alpha virt. eigenvalues -- 0.58779 0.60269 0.70951 0.71863 0.73976 Alpha virt. eigenvalues -- 0.76364 0.76685 0.84256 0.86254 0.86653 Alpha virt. eigenvalues -- 0.87036 0.88981 0.90199 0.93312 0.97383 Alpha virt. eigenvalues -- 0.99885 1.11682 1.12116 1.14721 1.19886 Alpha virt. eigenvalues -- 1.51846 1.53042 1.57460 1.89651 1.97093 Alpha virt. eigenvalues -- 1.97704 2.19168 2.22904 2.25179 2.28347 Alpha virt. eigenvalues -- 2.57098 3.88086 3.90923 4.12703 4.35503 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.88073 -88.88073 -10.23382 -10.23360 -7.94407 1 1 C 1S -0.00002 -0.00001 0.70210 -0.70224 0.00003 2 2S 0.00002 -0.00002 0.03497 -0.03538 0.00035 3 2PX -0.00010 -0.00006 -0.00024 0.00016 0.00039 4 2PY 0.00003 0.00003 0.00011 -0.00030 -0.00019 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00026 0.00043 -0.00886 0.01564 -0.00066 7 3PX 0.00003 0.00019 0.00091 0.00124 0.00016 8 3PY -0.00012 0.00016 0.00026 0.00202 0.00049 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00006 0.00000 -0.00664 0.00625 -0.00030 11 4YY -0.00004 0.00001 -0.00658 0.00611 -0.00004 12 4ZZ -0.00005 -0.00002 -0.00635 0.00618 0.00021 13 4XY 0.00000 0.00002 -0.00011 -0.00013 0.00029 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 S 1S 0.69857 0.71009 0.00000 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0.00000 0.00000 78 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 10 H 1S 0.03070 0.00000 -0.00105 0.00947 -0.00106 80 2S 0.04896 0.00000 -0.00247 0.01237 -0.00409 76 77 78 79 80 76 5XY 0.00941 77 5XZ 0.00000 0.00091 78 5YZ 0.00000 0.00000 0.00096 79 10 H 1S 0.00693 0.00000 0.00000 0.21727 80 2S 0.00275 0.00000 0.00000 0.12758 0.19094 Gross orbital populations: 1 1 1 C 1S 1.99201 2 2S 0.68244 3 2PX 0.60974 4 2PY 0.70236 5 2PZ 0.75114 6 3S 0.66041 7 3PX 0.30153 8 3PY 0.30793 9 3PZ 0.37127 10 4XX -0.00165 11 4YY -0.00133 12 4ZZ 0.00698 13 4XY 0.00818 14 4XZ 0.00474 15 4YZ 0.01406 16 2 S 1S 1.99863 17 2S 1.98818 18 2PX 1.98722 19 2PY 1.98897 20 2PZ 1.99226 21 3S 1.40766 22 3PX 0.81219 23 3PY 0.95415 24 3PZ 1.26511 25 4S 0.50386 26 4PX 0.14644 27 4PY 0.29257 28 4PZ 0.71308 29 5XX 0.01259 30 5YY 0.00778 31 5ZZ -0.02725 32 5XY 0.02840 33 5XZ 0.00344 34 5YZ 0.00161 35 3 H 1S 0.52525 36 2S 0.28059 37 4 H 1S 0.52525 38 2S 0.28060 39 5 H 1S 0.50578 40 2S 0.39583 41 6 C 1S 1.99201 42 2S 0.68244 43 2PX 0.60974 44 2PY 0.70236 45 2PZ 0.75114 46 3S 0.66041 47 3PX 0.30153 48 3PY 0.30793 49 3PZ 0.37127 50 4XX -0.00165 51 4YY -0.00133 52 4ZZ 0.00698 53 4XY 0.00818 54 4XZ 0.00474 55 4YZ 0.01406 56 7 H 1S 0.52525 57 2S 0.28060 58 8 H 1S 0.52525 59 2S 0.28059 60 9 S 1S 1.99863 61 2S 1.98818 62 2PX 1.98722 63 2PY 1.98897 64 2PZ 1.99226 65 3S 1.40766 66 3PX 0.81219 67 3PY 0.95415 68 3PZ 1.26511 69 4S 0.50386 70 4PX 0.14644 71 4PY 0.29257 72 4PZ 0.71308 73 5XX 0.01259 74 5YY 0.00778 75 5ZZ -0.02725 76 5XY 0.02840 77 5XZ 0.00344 78 5YZ 0.00161 79 10 H 1S 0.50578 80 2S 0.39583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181589 0.255606 0.371536 0.371534 -0.014144 0.360640 2 S 0.255606 15.697877 -0.045153 -0.045145 0.254451 -0.047863 3 H 0.371536 -0.045153 0.555289 -0.038477 -0.002349 -0.035930 4 H 0.371534 -0.045145 -0.038477 0.555289 -0.002355 -0.035915 5 H -0.014144 0.254451 -0.002349 -0.002355 0.663366 0.002741 6 C 0.360640 -0.047863 -0.035930 -0.035915 0.002741 5.181589 7 H -0.035921 0.000946 -0.005509 0.005456 0.000027 0.371536 8 H -0.035924 0.000951 0.005456 -0.005510 0.000027 0.371534 9 S -0.047863 0.005380 0.000951 0.000946 -0.000149 0.255606 10 H 0.002741 -0.000149 0.000027 0.000027 0.000000 -0.014144 7 8 9 10 1 C -0.035921 -0.035924 -0.047863 0.002741 2 S 0.000946 0.000951 0.005380 -0.000149 3 H -0.005509 0.005456 0.000951 0.000027 4 H 0.005456 -0.005510 0.000946 0.000027 5 H 0.000027 0.000027 -0.000149 0.000000 6 C 0.371536 0.371534 0.255606 -0.014144 7 H 0.555294 -0.038477 -0.045150 -0.002353 8 H -0.038477 0.555284 -0.045148 -0.002350 9 S -0.045150 -0.045148 15.697876 0.254451 10 H -0.002353 -0.002350 0.254451 0.663366 Mulliken atomic charges: 1 1 C -0.409794 2 S -0.076900 3 H 0.194159 4 H 0.194151 5 H 0.098384 6 C -0.409794 7 H 0.194150 8 H 0.194160 9 S -0.076900 10 H 0.098384 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021484 2 S 0.021484 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.021484 7 H 0.000000 8 H 0.000000 9 S 0.021484 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.193071 2 S -0.102889 3 H -0.037283 4 H -0.037280 5 H -0.015619 6 C 0.193071 7 H -0.037282 8 H -0.037281 9 S -0.102889 10 H -0.015619 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118508 2 S -0.118508 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.118508 7 H 0.000000 8 H 0.000000 9 S -0.118508 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9916 YY= -37.8235 ZZ= -42.9558 XY= 7.0161 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0679 YY= 3.1001 ZZ= -2.0322 XY= 7.0161 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0035 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9081 YYYY= -102.1345 ZZZZ= -68.0504 XXXY= 50.3643 XXXZ= -0.0258 YYYX= 8.7523 YYYZ= -0.0025 ZZZX= -0.0022 ZZZY= -0.0005 XXYY= -157.9368 XXZZ= -181.6949 YYZZ= -26.6734 XXYZ= -0.0075 YYXZ= -0.0010 ZZXY= 4.6654 N-N= 2.009339182416D+02 E-N=-2.478576910852D+03 KE= 8.728011477224D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.88073 120.97861 2 (A)--O -88.88073 120.97892 3 (A)--O -10.23382 15.88260 4 (A)--O -10.23360 15.88828 5 (A)--O -7.94407 18.49811 6 (A)--O -7.94406 18.49942 7 (A)--O -5.90914 17.50314 8 (A)--O -5.90914 17.50275 9 (A)--O -5.90558 17.51119 10 (A)--O -5.90557 17.51323 11 (A)--O -5.89817 17.52624 12 (A)--O -5.89816 17.52737 13 (A)--O -0.82737 1.56800 14 (A)--O -0.75795 2.04557 15 (A)--O -0.67620 2.08370 16 (A)--O -0.60594 1.49068 17 (A)--O -0.48446 0.93254 18 (A)--O -0.46441 1.37274 19 (A)--O -0.43269 1.35450 20 (A)--O -0.39092 1.09718 21 (A)--O -0.37565 1.58878 22 (A)--O -0.34497 1.81123 23 (A)--O -0.33123 1.70027 24 (A)--O -0.24875 1.71634 25 (A)--O -0.23955 1.82919 26 (A)--V 0.00190 1.31004 27 (A)--V 0.03380 1.99872 28 (A)--V 0.04383 1.39572 29 (A)--V 0.09428 1.52268 30 (A)--V 0.12422 1.21402 31 (A)--V 0.12646 0.88598 32 (A)--V 0.13408 1.03757 33 (A)--V 0.16828 0.94036 34 (A)--V 0.17842 1.44523 35 (A)--V 0.33492 2.20802 36 (A)--V 0.34189 2.07904 37 (A)--V 0.34807 1.73296 38 (A)--V 0.35954 1.88140 39 (A)--V 0.37073 2.25682 40 (A)--V 0.39264 2.08578 41 (A)--V 0.39828 2.29643 42 (A)--V 0.42999 2.01095 43 (A)--V 0.47912 2.18477 44 (A)--V 0.52398 1.71317 45 (A)--V 0.58057 2.00707 46 (A)--V 0.58779 2.54212 47 (A)--V 0.60269 1.78616 48 (A)--V 0.70951 2.44421 49 (A)--V 0.71863 2.23102 50 (A)--V 0.73976 2.24818 51 (A)--V 0.76364 2.32598 52 (A)--V 0.76685 2.27329 53 (A)--V 0.84256 2.29582 54 (A)--V 0.86254 2.51665 55 (A)--V 0.86653 2.51076 56 (A)--V 0.87036 2.61374 57 (A)--V 0.88981 2.33601 58 (A)--V 0.90199 2.47175 59 (A)--V 0.93312 2.44105 60 (A)--V 0.97383 2.57196 61 (A)--V 0.99885 2.74650 62 (A)--V 1.11682 2.39541 63 (A)--V 1.12116 2.83709 64 (A)--V 1.14721 2.84849 65 (A)--V 1.19886 2.27596 66 (A)--V 1.51846 2.74024 67 (A)--V 1.53042 2.68594 68 (A)--V 1.57460 2.80374 69 (A)--V 1.89651 3.42306 70 (A)--V 1.97093 3.40352 71 (A)--V 1.97704 3.20800 72 (A)--V 2.19168 3.89705 73 (A)--V 2.22904 3.66573 74 (A)--V 2.25179 3.66455 75 (A)--V 2.28347 3.66367 76 (A)--V 2.57098 4.26236 77 (A)--V 3.88086 12.64925 78 (A)--V 3.90923 12.90024 79 (A)--V 4.12703 10.54445 80 (A)--V 4.35503 10.36595 Total kinetic energy from orbitals= 8.728011477224D+02 Exact polarizability: 74.578 0.665 47.137 -0.003 -0.002 37.895 Approx polarizability: 95.301 0.078 70.978 -0.005 -0.004 54.900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100209 -0.000161307 -0.000490962 2 16 -0.000043177 -0.000073315 0.000223442 3 1 -0.000014751 0.000018704 0.000015922 4 1 0.000023831 -0.000005429 0.000012901 5 1 0.000010003 0.000015465 -0.000026843 6 6 0.000101480 0.000160634 0.000491345 7 1 -0.000023933 0.000006366 -0.000013439 8 1 0.000013888 -0.000018968 -0.000015529 9 16 0.000042749 0.000073424 -0.000223587 10 1 -0.000009881 -0.000015573 0.000026749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491345 RMS 0.000149921 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000100( 1) -0.000161( 11) -0.000491( 21) 2 S -0.000043( 2) -0.000073( 12) 0.000223( 22) 3 H -0.000015( 3) 0.000019( 13) 0.000016( 23) 4 H 0.000024( 4) -0.000005( 14) 0.000013( 24) 5 H 0.000010( 5) 0.000015( 15) -0.000027( 25) 6 C 0.000101( 6) 0.000161( 16) 0.000491( 26) 7 H -0.000024( 7) 0.000006( 17) -0.000013( 27) 8 H 0.000014( 8) -0.000019( 18) -0.000016( 28) 9 S 0.000043( 9) 0.000073( 19) -0.000224( 29) 10 H -0.000010( 10) -0.000016( 20) 0.000027( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000491345 RMS 0.000149921 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193468329 A.U. after 9 cycles Convg = 0.7737D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88594 -88.87556 -10.23563 -10.23180 -7.94928 Alpha occ. eigenvalues -- -7.93888 -5.91435 -5.91077 -5.90396 -5.90342 Alpha occ. eigenvalues -- -5.90041 -5.89294 -0.82752 -0.75798 -0.67615 Alpha occ. eigenvalues -- -0.60588 -0.48451 -0.46476 -0.43255 -0.39090 Alpha occ. eigenvalues -- -0.37558 -0.34621 -0.32990 -0.25117 -0.23714 Alpha virt. eigenvalues -- 0.00115 0.03385 0.04386 0.09477 0.12418 Alpha virt. eigenvalues -- 0.12639 0.13419 0.16833 0.17840 0.33395 Alpha virt. eigenvalues -- 0.34090 0.34649 0.36230 0.36948 0.39321 Alpha virt. eigenvalues -- 0.39952 0.43013 0.47917 0.52384 0.58068 Alpha virt. eigenvalues -- 0.58782 0.60267 0.70937 0.71715 0.74134 Alpha virt. eigenvalues -- 0.75997 0.77049 0.84255 0.86239 0.86564 Alpha virt. eigenvalues -- 0.87123 0.88965 0.90201 0.93339 0.97363 Alpha virt. eigenvalues -- 0.99906 1.11685 1.12017 1.14811 1.19899 Alpha virt. eigenvalues -- 1.51845 1.53043 1.57460 1.89650 1.97091 Alpha virt. eigenvalues -- 1.97704 2.19164 2.22908 2.25172 2.28354 Alpha virt. eigenvalues -- 2.57098 3.87999 3.91007 4.12701 4.35504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180699 0.257060 0.371302 0.371300 -0.013681 0.360515 2 S 0.257060 15.684266 -0.044928 -0.044920 0.257356 -0.048209 3 H 0.371302 -0.044928 0.557876 -0.039149 -0.002384 -0.036448 4 H 0.371300 -0.044920 -0.039149 0.557874 -0.002390 -0.036432 5 H -0.013681 0.257356 -0.002384 -0.002390 0.653501 0.002720 6 C 0.360515 -0.048209 -0.036448 -0.036432 0.002720 5.183180 7 H -0.035395 0.001171 -0.005517 0.005459 0.000025 0.371715 8 H -0.035399 0.001176 0.005459 -0.005518 0.000025 0.371712 9 S -0.047523 0.005381 0.000739 0.000734 -0.000154 0.253819 10 H 0.002763 -0.000145 0.000029 0.000029 0.000000 -0.014604 7 8 9 10 1 C -0.035395 -0.035399 -0.047523 0.002763 2 S 0.001171 0.001176 0.005381 -0.000145 3 H -0.005517 0.005459 0.000739 0.000029 4 H 0.005459 -0.005518 0.000734 0.000029 5 H 0.000025 0.000025 -0.000154 0.000000 6 C 0.371715 0.371712 0.253819 -0.014604 7 H 0.552792 -0.037842 -0.045394 -0.002316 8 H -0.037842 0.552780 -0.045391 -0.002314 9 S -0.045394 -0.045391 15.711972 0.251394 10 H -0.002316 -0.002314 0.251394 0.673402 Mulliken atomic charges: 1 1 C -0.411640 2 S -0.068207 3 H 0.193020 4 H 0.193012 5 H 0.104980 6 C -0.407968 7 H 0.195302 8 H 0.195312 9 S -0.085575 10 H 0.091763 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.025607 2 S 0.036773 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.017353 7 H 0.000000 8 H 0.000000 9 S 0.006187 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.184615 2 S -0.092029 3 H -0.038529 4 H -0.038524 5 H -0.007521 6 C 0.201611 7 H -0.036023 8 H -0.036021 9 S -0.113777 10 H -0.023801 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.107562 2 S -0.099550 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.129566 7 H 0.000000 8 H 0.000000 9 S -0.137578 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3582 Y= -0.0032 Z= 0.0004 Tot= 0.3583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9937 YY= -37.8240 ZZ= -42.9561 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0691 YY= 3.1006 ZZ= -2.0315 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9021 YYY= -0.0432 ZZZ= 0.0010 XYY= -0.4105 XXY= -0.1598 XXZ= 0.0036 XZZ= -0.2329 YZZ= 0.0299 YYZ= -0.0001 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9563 YYYY= -102.1370 ZZZZ= -68.0511 XXXY= 50.3641 XXXZ= -0.0259 YYYX= 8.7515 YYYZ= -0.0026 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -157.9418 XXZZ= -181.6966 YYZZ= -26.6739 XXYZ= -0.0076 YYXZ= -0.0011 ZZXY= 4.6656 N-N= 2.009339182416D+02 E-N=-2.478576537332D+03 KE= 8.728011151539D+02 Exact polarizability: 74.595 0.663 47.138 -0.003 -0.002 37.896 Approx polarizability: 95.331 0.079 70.981 -0.005 -0.004 54.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242855 -0.000185723 0.000002651 2 16 0.000167433 0.000340458 -0.000000842 3 1 0.000133425 -0.000080867 -0.000003666 4 1 0.000136457 -0.000081351 0.000002708 5 1 0.000138502 0.000122140 -0.000000637 6 6 -0.001342044 -0.000125062 -0.000003970 7 1 0.000164648 -0.000079696 0.000043720 8 1 0.000167449 -0.000078497 -0.000041623 9 16 0.000548979 -0.000023873 0.000001252 10 1 0.000128005 0.000192470 0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001342044 RMS 0.000292378 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193468334 A.U. after 9 cycles Convg = 0.7735D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.08D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 53.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88594 -88.87556 -10.23563 -10.23180 -7.94928 Alpha occ. eigenvalues -- -7.93888 -5.91435 -5.91077 -5.90396 -5.90342 Alpha occ. eigenvalues -- -5.90041 -5.89294 -0.82752 -0.75798 -0.67615 Alpha occ. eigenvalues -- -0.60588 -0.48451 -0.46476 -0.43255 -0.39090 Alpha occ. eigenvalues -- -0.37558 -0.34621 -0.32990 -0.25117 -0.23714 Alpha virt. eigenvalues -- 0.00115 0.03385 0.04386 0.09477 0.12418 Alpha virt. eigenvalues -- 0.12639 0.13419 0.16833 0.17840 0.33395 Alpha virt. eigenvalues -- 0.34090 0.34649 0.36230 0.36948 0.39321 Alpha virt. eigenvalues -- 0.39952 0.43013 0.47917 0.52384 0.58068 Alpha virt. eigenvalues -- 0.58782 0.60267 0.70937 0.71715 0.74134 Alpha virt. eigenvalues -- 0.75997 0.77049 0.84255 0.86239 0.86565 Alpha virt. eigenvalues -- 0.87123 0.88965 0.90201 0.93339 0.97363 Alpha virt. eigenvalues -- 0.99906 1.11685 1.12017 1.14811 1.19899 Alpha virt. eigenvalues -- 1.51845 1.53043 1.57460 1.89650 1.97091 Alpha virt. eigenvalues -- 1.97704 2.19164 2.22908 2.25172 2.28354 Alpha virt. eigenvalues -- 2.57098 3.87999 3.91007 4.12701 4.35504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183180 0.253819 0.371714 0.371713 -0.014604 0.360515 2 S 0.253819 15.711972 -0.045396 -0.045389 0.251394 -0.047523 3 H 0.371714 -0.045396 0.552785 -0.037842 -0.002312 -0.035404 4 H 0.371713 -0.045389 -0.037842 0.552787 -0.002318 -0.035390 5 H -0.014604 0.251394 -0.002312 -0.002318 0.673402 0.002763 6 C 0.360515 -0.047523 -0.035404 -0.035390 0.002763 5.180699 7 H -0.036438 0.000734 -0.005516 0.005459 0.000029 0.371302 8 H -0.036442 0.000738 0.005459 -0.005518 0.000029 0.371300 9 S -0.048209 0.005381 0.001176 0.001171 -0.000145 0.257060 10 H 0.002720 -0.000154 0.000025 0.000025 0.000000 -0.013681 7 8 9 10 1 C -0.036438 -0.036442 -0.048209 0.002720 2 S 0.000734 0.000738 0.005381 -0.000154 3 H -0.005516 0.005459 0.001176 0.000025 4 H 0.005459 -0.005518 0.001171 0.000025 5 H 0.000029 0.000029 -0.000145 0.000000 6 C 0.371302 0.371300 0.257060 -0.013681 7 H 0.557880 -0.039149 -0.044924 -0.002388 8 H -0.039149 0.557870 -0.044923 -0.002385 9 S -0.044924 -0.044923 15.684265 0.257356 10 H -0.002388 -0.002385 0.257356 0.653501 Mulliken atomic charges: 1 1 C -0.407968 2 S -0.085576 3 H 0.195312 4 H 0.195302 5 H 0.091763 6 C -0.411640 7 H 0.193012 8 H 0.193021 9 S -0.068207 10 H 0.104980 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017353 2 S 0.006187 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.025607 7 H 0.000000 8 H 0.000000 9 S 0.036774 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.201611 2 S -0.113777 3 H -0.036023 4 H -0.036022 5 H -0.023801 6 C 0.184615 7 H -0.038526 8 H -0.038527 9 S -0.092029 10 H -0.007521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.129566 2 S -0.137579 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.107562 7 H 0.000000 8 H 0.000000 9 S -0.099550 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3582 Y= 0.0032 Z= 0.0004 Tot= 0.3583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9937 YY= -37.8240 ZZ= -42.9561 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0691 YY= 3.1006 ZZ= -2.0315 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9021 YYY= 0.0433 ZZZ= 0.0010 XYY= 0.4105 XXY= 0.1598 XXZ= 0.0034 XZZ= 0.2329 YZZ= -0.0299 YYZ= -0.0002 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9563 YYYY= -102.1370 ZZZZ= -68.0511 XXXY= 50.3641 XXXZ= -0.0258 YYYX= 8.7515 YYYZ= -0.0025 ZZZX= -0.0022 ZZZY= -0.0005 XXYY= -157.9418 XXZZ= -181.6966 YYZZ= -26.6739 XXYZ= -0.0074 YYXZ= -0.0010 ZZXY= 4.6656 N-N= 2.009339182416D+02 E-N=-2.478576537314D+03 KE= 8.728011151649D+02 Exact polarizability: 74.595 0.663 47.138 -0.003 -0.002 37.896 Approx polarizability: 95.331 0.079 70.981 -0.005 -0.004 54.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001341663 0.000125144 0.000002547 2 16 -0.000548797 0.000023931 -0.000000816 3 1 -0.000167552 0.000079297 0.000042237 4 1 -0.000164445 0.000078766 -0.000043138 5 1 -0.000127907 -0.000192481 -0.000000535 6 6 0.000242470 0.000185805 -0.000004092 7 1 -0.000136279 0.000080478 -0.000002150 8 1 -0.000133501 0.000081612 0.000004256 9 16 -0.000167248 -0.000340400 0.000001239 10 1 -0.000138404 -0.000122152 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341663 RMS 0.000292287 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193419327 A.U. after 9 cycles Convg = 0.2255D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88116 -88.88033 -10.23482 -10.23261 -7.94441 Alpha occ. eigenvalues -- -7.94373 -5.90952 -5.90878 -5.90594 -5.90524 Alpha occ. eigenvalues -- -5.89847 -5.89788 -0.82739 -0.75795 -0.67621 Alpha occ. eigenvalues -- -0.60595 -0.48449 -0.46443 -0.43268 -0.39091 Alpha occ. eigenvalues -- -0.37566 -0.34498 -0.33124 -0.24876 -0.23956 Alpha virt. eigenvalues -- 0.00188 0.03379 0.04381 0.09426 0.12362 Alpha virt. eigenvalues -- 0.12626 0.13471 0.16847 0.17841 0.33490 Alpha virt. eigenvalues -- 0.34163 0.34832 0.35951 0.37073 0.39268 Alpha virt. eigenvalues -- 0.39828 0.43000 0.47912 0.52397 0.58057 Alpha virt. eigenvalues -- 0.58773 0.60276 0.70950 0.71855 0.73983 Alpha virt. eigenvalues -- 0.76362 0.76685 0.84247 0.86249 0.86590 Alpha virt. eigenvalues -- 0.87107 0.88982 0.90198 0.93312 0.97382 Alpha virt. eigenvalues -- 0.99890 1.11681 1.12113 1.14724 1.19886 Alpha virt. eigenvalues -- 1.51846 1.53042 1.57459 1.89650 1.97092 Alpha virt. eigenvalues -- 1.97704 2.19167 2.22905 2.25175 2.28350 Alpha virt. eigenvalues -- 2.57098 3.88085 3.90922 4.12701 4.35503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179618 0.255031 0.372785 0.372784 -0.014478 0.360570 2 S 0.255031 15.706478 -0.044951 -0.044944 0.259034 -0.048121 3 H 0.372785 -0.044951 0.547213 -0.037274 -0.002292 -0.035780 4 H 0.372784 -0.044944 -0.037274 0.547213 -0.002298 -0.035765 5 H -0.014478 0.259034 -0.002292 -0.002298 0.650311 0.002708 6 C 0.360570 -0.048121 -0.035780 -0.035765 0.002708 5.183861 7 H -0.036067 0.001005 -0.005509 0.005456 0.000027 0.370202 8 H -0.036071 0.001010 0.005455 -0.005510 0.000026 0.370201 9 S -0.047612 0.005381 0.000893 0.000888 -0.000146 0.256133 10 H 0.002775 -0.000153 0.000028 0.000028 0.000000 -0.013791 7 8 9 10 1 C -0.036067 -0.036071 -0.047612 0.002775 2 S 0.001005 0.001010 0.005381 -0.000153 3 H -0.005509 0.005455 0.000893 0.000028 4 H 0.005456 -0.005510 0.000888 0.000028 5 H 0.000027 0.000026 -0.000146 0.000000 6 C 0.370202 0.370201 0.256133 -0.013791 7 H 0.563495 -0.039704 -0.045352 -0.002410 8 H -0.039704 0.563483 -0.045350 -0.002408 9 S -0.045352 -0.045350 15.689485 0.249684 10 H -0.002410 -0.002408 0.249684 0.676604 Mulliken atomic charges: 1 1 C -0.409335 2 S -0.089771 3 H 0.199431 4 H 0.199423 5 H 0.107107 6 C -0.410218 7 H 0.188857 8 H 0.188867 9 S -0.064005 10 H 0.089644 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010481 2 S 0.017336 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.032494 7 H 0.000000 8 H 0.000000 9 S 0.025639 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.190916 2 S -0.115281 3 H -0.032290 4 H -0.032287 5 H -0.006892 6 C 0.195291 7 H -0.042302 8 H -0.042300 9 S -0.090484 10 H -0.024372 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.126339 2 S -0.122172 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.110689 7 H 0.000000 8 H 0.000000 9 S -0.114856 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0032 Y= -0.2264 Z= 0.0004 Tot= 0.2264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9919 YY= -37.8244 ZZ= -42.9562 XY= 7.0158 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0678 YY= 3.0997 ZZ= -2.0320 XY= 7.0158 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1988 YYY= -0.5924 ZZZ= 0.0010 XYY= -0.1200 XXY= -0.9731 XXZ= 0.0036 XZZ= 0.0438 YZZ= -0.1797 YYZ= -0.0001 XYZ= 0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9182 YYYY= -102.1394 ZZZZ= -68.0516 XXXY= 50.3603 XXXZ= -0.0261 YYYX= 8.7512 YYYZ= -0.0026 ZZZX= -0.0022 ZZZY= -0.0006 XXYY= -157.9411 XXZZ= -181.6952 YYZZ= -26.6747 XXYZ= -0.0076 YYXZ= -0.0011 ZZXY= 4.6652 N-N= 2.009339182416D+02 E-N=-2.478576589598D+03 KE= 8.728010907001D+02 Exact polarizability: 74.578 0.662 47.137 -0.003 -0.002 37.896 Approx polarizability: 95.303 0.078 70.980 -0.005 -0.004 54.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000829533 -0.000088644 0.000002557 2 16 -0.000207667 -0.000061081 -0.000000569 3 1 -0.000139388 0.000025980 0.000153122 4 1 -0.000136253 0.000025491 -0.000154080 5 1 -0.000007908 0.000205515 -0.000000784 6 6 -0.000218442 -0.000047184 -0.000004026 7 1 -0.000108353 0.000041824 -0.000113293 8 1 -0.000105559 0.000042934 0.000115383 9 16 0.000129854 -0.000433524 0.000001296 10 1 -0.000035818 0.000288689 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829533 RMS 0.000205237 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193419327 A.U. after 9 cycles Convg = 0.2253D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88116 -88.88033 -10.23482 -10.23261 -7.94441 Alpha occ. eigenvalues -- -7.94373 -5.90952 -5.90878 -5.90594 -5.90524 Alpha occ. eigenvalues -- -5.89847 -5.89788 -0.82739 -0.75795 -0.67621 Alpha occ. eigenvalues -- -0.60595 -0.48449 -0.46443 -0.43268 -0.39091 Alpha occ. eigenvalues -- -0.37566 -0.34498 -0.33124 -0.24876 -0.23956 Alpha virt. eigenvalues -- 0.00188 0.03379 0.04381 0.09426 0.12362 Alpha virt. eigenvalues -- 0.12626 0.13471 0.16847 0.17841 0.33490 Alpha virt. eigenvalues -- 0.34163 0.34832 0.35951 0.37073 0.39268 Alpha virt. eigenvalues -- 0.39828 0.43000 0.47912 0.52397 0.58057 Alpha virt. eigenvalues -- 0.58773 0.60276 0.70950 0.71855 0.73983 Alpha virt. eigenvalues -- 0.76362 0.76685 0.84247 0.86249 0.86590 Alpha virt. eigenvalues -- 0.87107 0.88982 0.90198 0.93312 0.97382 Alpha virt. eigenvalues -- 0.99890 1.11681 1.12113 1.14724 1.19886 Alpha virt. eigenvalues -- 1.51846 1.53042 1.57459 1.89650 1.97092 Alpha virt. eigenvalues -- 1.97704 2.19167 2.22905 2.25175 2.28350 Alpha virt. eigenvalues -- 2.57098 3.88085 3.90922 4.12701 4.35503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183861 0.256133 0.370202 0.370201 -0.013791 0.360570 2 S 0.256133 15.689485 -0.045355 -0.045347 0.249684 -0.047612 3 H 0.370202 -0.045355 0.563489 -0.039704 -0.002406 -0.036076 4 H 0.370201 -0.045347 -0.039704 0.563489 -0.002412 -0.036061 5 H -0.013791 0.249684 -0.002406 -0.002412 0.676604 0.002775 6 C 0.360570 -0.047612 -0.036076 -0.036061 0.002775 5.179618 7 H -0.035770 0.000888 -0.005509 0.005456 0.000028 0.372785 8 H -0.035774 0.000893 0.005455 -0.005510 0.000028 0.372783 9 S -0.048121 0.005381 0.001010 0.001005 -0.000153 0.255031 10 H 0.002708 -0.000146 0.000027 0.000027 0.000000 -0.014478 7 8 9 10 1 C -0.035770 -0.035774 -0.048121 0.002708 2 S 0.000888 0.000893 0.005381 -0.000146 3 H -0.005509 0.005455 0.001010 0.000027 4 H 0.005456 -0.005510 0.001005 0.000027 5 H 0.000028 0.000028 -0.000153 0.000000 6 C 0.372785 0.372783 0.255031 -0.014478 7 H 0.547217 -0.037274 -0.044948 -0.002296 8 H -0.037274 0.547209 -0.044946 -0.002294 9 S -0.044948 -0.044946 15.706478 0.259034 10 H -0.002296 -0.002294 0.259034 0.650311 Mulliken atomic charges: 1 1 C -0.410218 2 S -0.064005 3 H 0.188867 4 H 0.188857 5 H 0.089644 6 C -0.409335 7 H 0.199423 8 H 0.199431 9 S -0.089771 10 H 0.107107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.032494 2 S 0.025638 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.010481 7 H 0.000000 8 H 0.000000 9 S 0.017336 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.195292 2 S -0.090484 3 H -0.042302 4 H -0.042299 5 H -0.024372 6 C 0.190915 7 H -0.032289 8 H -0.032289 9 S -0.115280 10 H -0.006892 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110690 2 S -0.114856 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.126338 7 H 0.000000 8 H 0.000000 9 S -0.122172 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0032 Y= 0.2264 Z= 0.0004 Tot= 0.2264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9919 YY= -37.8244 ZZ= -42.9562 XY= 7.0158 XZ= -0.0022 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0678 YY= 3.0997 ZZ= -2.0320 XY= 7.0158 XZ= -0.0022 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1989 YYY= 0.5924 ZZZ= 0.0010 XYY= 0.1200 XXY= 0.9730 XXZ= 0.0034 XZZ= -0.0437 YZZ= 0.1797 YYZ= -0.0002 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9182 YYYY= -102.1394 ZZZZ= -68.0516 XXXY= 50.3603 XXXZ= -0.0256 YYYX= 8.7512 YYYZ= -0.0025 ZZZX= -0.0022 ZZZY= -0.0005 XXYY= -157.9411 XXZZ= -181.6952 YYZZ= -26.6747 XXYZ= -0.0074 YYXZ= -0.0009 ZZXY= 4.6652 N-N= 2.009339182416D+02 E-N=-2.478576589623D+03 KE= 8.728010907059D+02 Exact polarizability: 74.578 0.662 47.137 -0.003 -0.002 37.896 Approx polarizability: 95.303 0.078 70.980 -0.005 -0.004 54.901 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218060 0.000047266 0.000002643 2 16 -0.000129671 0.000433582 -0.000001086 3 1 0.000105501 -0.000042179 -0.000114770 4 1 0.000108511 -0.000042708 0.000113873 5 1 0.000035915 -0.000288701 -0.000000393 6 6 -0.000829916 0.000088726 -0.000004044 7 1 0.000136477 -0.000026410 0.000154642 8 1 0.000139265 -0.000025191 -0.000152528 9 16 0.000207852 0.000061140 0.000001198 10 1 0.000008006 -0.000205526 0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829916 RMS 0.000205290 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193402523 A.U. after 8 cycles Convg = 0.5990D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.05D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88074 -88.88074 -10.23382 -10.23361 -7.94408 Alpha occ. eigenvalues -- -7.94406 -5.90915 -5.90915 -5.90559 -5.90558 Alpha occ. eigenvalues -- -5.89818 -5.89817 -0.82738 -0.75796 -0.67621 Alpha occ. eigenvalues -- -0.60595 -0.48447 -0.46441 -0.43269 -0.39093 Alpha occ. eigenvalues -- -0.37566 -0.34498 -0.33124 -0.24876 -0.23956 Alpha virt. eigenvalues -- 0.00189 0.03379 0.04383 0.09424 0.12298 Alpha virt. eigenvalues -- 0.12773 0.13389 0.16845 0.17842 0.33491 Alpha virt. eigenvalues -- 0.34188 0.34784 0.35944 0.37096 0.39264 Alpha virt. eigenvalues -- 0.39834 0.43000 0.47913 0.52398 0.58057 Alpha virt. eigenvalues -- 0.58779 0.60269 0.70951 0.71862 0.73976 Alpha virt. eigenvalues -- 0.76363 0.76685 0.84253 0.86253 0.86654 Alpha virt. eigenvalues -- 0.87028 0.88985 0.90201 0.93312 0.97384 Alpha virt. eigenvalues -- 0.99886 1.11681 1.12116 1.14721 1.19886 Alpha virt. eigenvalues -- 1.51846 1.53042 1.57459 1.89650 1.97092 Alpha virt. eigenvalues -- 1.97704 2.19167 2.22903 2.25179 2.28347 Alpha virt. eigenvalues -- 2.57098 3.88085 3.90922 4.12702 4.35503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181693 0.255562 0.372588 0.370371 -0.014133 0.360661 2 S 0.255562 15.697978 -0.044006 -0.046299 0.254404 -0.047870 3 H 0.372588 -0.044006 0.545958 -0.038474 -0.002449 -0.035350 4 H 0.370371 -0.046299 -0.038474 0.564770 -0.002253 -0.036501 5 H -0.014133 0.254404 -0.002449 -0.002253 0.663399 0.002741 6 C 0.360661 -0.047870 -0.035350 -0.036501 0.002741 5.181694 7 H -0.035341 0.000757 -0.005382 0.005456 0.000030 0.372588 8 H -0.036510 0.001145 0.005455 -0.005640 0.000024 0.370370 9 S -0.047869 0.005378 0.000762 0.001140 -0.000149 0.255563 10 H 0.002741 -0.000149 0.000030 0.000024 0.000000 -0.014133 7 8 9 10 1 C -0.035341 -0.036510 -0.047869 0.002741 2 S 0.000757 0.001145 0.005378 -0.000149 3 H -0.005382 0.005455 0.000762 0.000030 4 H 0.005456 -0.005640 0.001140 0.000024 5 H 0.000030 0.000024 -0.000149 0.000000 6 C 0.372588 0.370370 0.255563 -0.014133 7 H 0.545965 -0.038475 -0.044004 -0.002454 8 H -0.038475 0.564766 -0.046303 -0.002249 9 S -0.044004 -0.046303 15.697979 0.254407 10 H -0.002454 -0.002249 0.254407 0.663390 Mulliken atomic charges: 1 1 C -0.409763 2 S -0.076899 3 H 0.200868 4 H 0.187408 5 H 0.098386 6 C -0.409764 7 H 0.200858 8 H 0.187416 9 S -0.076903 10 H 0.098392 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021487 2 S 0.021488 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.021490 7 H 0.000000 8 H 0.000000 9 S 0.021489 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.193104 2 S -0.102890 3 H -0.031915 4 H -0.042681 5 H -0.015618 6 C 0.193104 7 H -0.031914 8 H -0.042683 9 S -0.102894 10 H -0.015613 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118509 2 S -0.118508 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.118507 7 H 0.000000 8 H 0.000000 9 S -0.118507 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1816 Tot= 0.1816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9914 YY= -37.8239 ZZ= -42.9566 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0674 YY= 3.1000 ZZ= -2.0326 XY= 7.0160 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0001 ZZZ= -0.3839 XYY= 0.0001 XXY= 0.0001 XXZ= -0.5658 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2041 XYZ= -0.0155 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9068 YYYY= -102.1367 ZZZZ= -68.0537 XXXY= 50.3643 XXXZ= -0.0258 YYYX= 8.7522 YYYZ= -0.0025 ZZZX= -0.0022 ZZZY= -0.0005 XXYY= -157.9369 XXZZ= -181.6968 YYZZ= -26.6748 XXYZ= -0.0075 YYXZ= -0.0010 ZZXY= 4.6652 N-N= 2.009339182416D+02 E-N=-2.478576602136D+03 KE= 8.728010845525D+02 Exact polarizability: 74.576 0.662 47.137 -0.003 -0.002 37.896 Approx polarizability: 95.301 0.078 70.978 -0.005 -0.004 54.902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522570 -0.000016886 -0.000231872 2 16 -0.000171793 0.000165716 0.000471748 3 1 -0.000097471 0.000124306 0.000041607 4 1 0.000066598 -0.000133289 0.000011031 5 1 0.000018629 -0.000025752 -0.000292259 6 6 -0.000522881 0.000016901 -0.000238511 7 1 0.000094542 -0.000124701 0.000043089 8 1 -0.000063664 0.000133555 0.000012584 9 16 0.000172023 -0.000165307 0.000473819 10 1 -0.000018553 0.000025457 -0.000291237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522881 RMS 0.000222732 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. 80 basis functions, 184 primitive gaussians, 80 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 200.9339182416 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 80 NBsUse= 80 1.00D-06 NBFU= 80 The nuclear repulsion energy is now 200.9339182416 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= 6062780. SCF Done: E(RB+HF-LYP) = -876.193403135 A.U. after 8 cycles Convg = 0.5844D-08 -V/T = 2.0039 S**2 = 0.0000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 80 NOA= 25 NOB= 25 NVA= 55 NVB= 55 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 5680859. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 53.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88074 -88.88074 -10.23382 -10.23361 -7.94408 Alpha occ. eigenvalues -- -7.94406 -5.90915 -5.90915 -5.90559 -5.90558 Alpha occ. eigenvalues -- -5.89818 -5.89817 -0.82738 -0.75796 -0.67621 Alpha occ. eigenvalues -- -0.60595 -0.48447 -0.46441 -0.43269 -0.39093 Alpha occ. eigenvalues -- -0.37566 -0.34498 -0.33124 -0.24876 -0.23956 Alpha virt. eigenvalues -- 0.00189 0.03379 0.04383 0.09424 0.12299 Alpha virt. eigenvalues -- 0.12772 0.13389 0.16845 0.17842 0.33491 Alpha virt. eigenvalues -- 0.34188 0.34784 0.35944 0.37096 0.39264 Alpha virt. eigenvalues -- 0.39834 0.43000 0.47913 0.52398 0.58057 Alpha virt. eigenvalues -- 0.58779 0.60269 0.70951 0.71862 0.73976 Alpha virt. eigenvalues -- 0.76363 0.76685 0.84253 0.86253 0.86654 Alpha virt. eigenvalues -- 0.87028 0.88985 0.90201 0.93312 0.97384 Alpha virt. eigenvalues -- 0.99886 1.11681 1.12116 1.14721 1.19886 Alpha virt. eigenvalues -- 1.51846 1.53042 1.57459 1.89650 1.97092 Alpha virt. eigenvalues -- 1.97704 2.19167 2.22903 2.25179 2.28347 Alpha virt. eigenvalues -- 2.57098 3.88085 3.90922 4.12702 4.35503 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181694 0.255563 0.370372 0.372587 -0.014133 0.360661 2 S 0.255563 15.697981 -0.046307 -0.043999 0.254409 -0.047869 3 H 0.370372 -0.046307 0.564770 -0.038474 -0.002247 -0.036516 4 H 0.372587 -0.043999 -0.038474 0.545959 -0.002455 -0.035336 5 H -0.014133 0.254409 -0.002247 -0.002455 0.663386 0.002741 6 C 0.360661 -0.047869 -0.036516 -0.035336 0.002741 5.181693 7 H -0.036506 0.001140 -0.005639 0.005456 0.000024 0.370373 8 H -0.035345 0.000761 0.005455 -0.005383 0.000030 0.372587 9 S -0.047870 0.005378 0.001145 0.000757 -0.000149 0.255562 10 H 0.002741 -0.000149 0.000024 0.000030 0.000000 -0.014133 7 8 9 10 1 C -0.036506 -0.035345 -0.047870 0.002741 2 S 0.001140 0.000761 0.005378 -0.000149 3 H -0.005639 0.005455 0.001145 0.000024 4 H 0.005456 -0.005383 0.000757 0.000030 5 H 0.000024 0.000030 -0.000149 0.000000 6 C 0.370373 0.372587 0.255562 -0.014133 7 H 0.564774 -0.038474 -0.046304 -0.002251 8 H -0.038474 0.545952 -0.044002 -0.002451 9 S -0.046304 -0.044002 15.697980 0.254406 10 H -0.002251 -0.002451 0.254406 0.663394 Mulliken atomic charges: 1 1 C -0.409764 2 S -0.076907 3 H 0.187416 4 H 0.200859 5 H 0.098395 6 C -0.409763 7 H 0.187408 8 H 0.200869 9 S -0.076902 10 H 0.098389 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021489 2 S 0.021488 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.021486 7 H 0.000000 8 H 0.000000 9 S 0.021487 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.193105 2 S -0.102899 3 H -0.042685 4 H -0.031912 5 H -0.015610 6 C 0.193105 7 H -0.042683 8 H -0.031912 9 S -0.102894 10 H -0.015615 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.118508 2 S -0.118509 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.118509 7 H 0.000000 8 H 0.000000 9 S -0.118509 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 775.7561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1824 Tot= 0.1824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9913 YY= -37.8239 ZZ= -42.9566 XY= 7.0161 XZ= -0.0023 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0674 YY= 3.1000 ZZ= -2.0326 XY= 7.0161 XZ= -0.0023 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= 0.3859 XYY= 0.0000 XXY= -0.0001 XXZ= 0.5728 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2038 XYZ= 0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -831.9065 YYYY= -102.1367 ZZZZ= -68.0536 XXXY= 50.3647 XXXZ= -0.0258 YYYX= 8.7523 YYYZ= -0.0025 ZZZX= -0.0022 ZZZY= -0.0005 XXYY= -157.9368 XXZZ= -181.6969 YYZZ= -26.6748 XXYZ= -0.0075 YYXZ= -0.0010 ZZXY= 4.6652 N-N= 2.009339182416D+02 E-N=-2.478576608874D+03 KE= 8.728010838618D+02 Exact polarizability: 74.576 0.662 47.137 -0.003 -0.002 37.896 Approx polarizability: 95.301 0.078 70.978 -0.005 -0.004 54.902 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522539 -0.000016789 0.000237074 2 16 -0.000171852 0.000165133 -0.000473399 3 1 0.000063570 -0.000132784 -0.000011961 4 1 -0.000094354 0.000123795 -0.000042536 5 1 0.000018643 -0.000025292 0.000291078 6 6 -0.000522993 0.000016937 0.000230435 7 1 -0.000066404 0.000132389 -0.000010441 8 1 0.000097383 -0.000123530 -0.000041022 9 16 0.000171990 -0.000165425 -0.000471327 10 1 -0.000018523 0.000025565 0.000292099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522993 RMS 0.000222471 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= 3 J= 2 Difference= 4.0852189113D-06 Isotropic polarizability= 53.20 Bohr**3. 1 2 3 1 0.745836D+02 2 0.663045D+00 0.471352D+02 3 -0.252516D-02 -0.181515D-02 0.378956D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 3.8524893789D-09 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 7.5384881399D-04 Max difference in off-diagonal hyperpolarizabilities= 6.2120575637D-06 ZYY Final packed hyperpolarizability: K= 1 block: 1 1 -0.149067D-03 K= 2 block: 1 2 1 0.272532D-04 2 -0.210504D-04 0.207733D-04 K= 3 block: 1 2 3 1 -0.289991D-02 2 0.746014D-02 0.189585D-02 3 -0.130484D-04 0.346169D-05 0.491527D-02 Full mass-weighted force constant matrix: Low frequencies --- -23.7427 -7.9257 -0.0040 -0.0031 -0.0019 10.9037 Low frequencies --- 77.2812 136.6267 141.3313 Diagonal vibrational polarizability: 6.2079686 1.4434446 192.4072231 Diagonal vibrational hyperpolarizability: 0.0003243 -0.0000715 0.5080981 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 -- 77.2812 136.6267 141.2881 Red. masses -- 2.2373 1.2989 1.1182 Frc consts -- 0.0079 0.0143 0.0132 IR Inten -- 36.2620 19.9215 0.0000 Raman Activ -- 0.0000 0.0000 14.1450 Depolar (P) -- 0.6112 0.6204 0.7500 Depolar (U) -- 0.7587 0.7657 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 0.06 2 16 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.02 3 1 -0.09 0.09 -0.25 -0.04 0.02 -0.13 -0.03 -0.07 0.11 4 1 0.09 -0.09 -0.25 0.04 -0.02 -0.13 0.03 0.07 0.11 5 1 0.00 0.00 -0.55 0.00 0.00 0.67 0.00 0.00 -0.68 6 6 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.06 7 1 0.09 -0.09 -0.25 0.04 -0.02 -0.13 -0.03 -0.07 -0.11 8 1 -0.09 0.09 -0.25 -0.04 0.02 -0.13 0.03 0.07 -0.11 9 16 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.02 10 1 0.00 0.00 -0.55 0.00 0.00 0.67 0.00 0.00 0.68 4 5 6 A A A Frequencies -- 201.2280 276.6524 706.1889 Red. masses -- 3.9145 14.4019 8.4278 Frc consts -- 0.0934 0.6494 2.4763 IR Inten -- 8.4564 0.0000 8.9201 Raman Activ -- 0.0000 3.5278 0.0000 Depolar (P) -- 0.7500 0.2429 0.7157 Depolar (U) -- 0.8571 0.3908 0.8343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.28 0.00 0.17 -0.12 0.00 0.44 -0.18 0.00 2 16 0.06 0.11 0.00 0.45 0.00 0.00 -0.18 0.08 0.00 3 1 -0.19 -0.28 -0.01 0.31 -0.09 -0.01 0.29 -0.18 -0.02 4 1 -0.19 -0.28 0.01 0.31 -0.09 0.01 0.29 -0.19 0.02 5 1 -0.28 0.30 0.00 0.10 0.20 0.00 0.00 -0.02 0.00 6 6 -0.10 -0.28 0.00 -0.17 0.12 0.00 0.44 -0.18 0.00 7 1 -0.19 -0.28 0.01 -0.31 0.09 -0.01 0.29 -0.19 0.02 8 1 -0.19 -0.28 -0.01 -0.31 0.09 0.01 0.29 -0.18 -0.02 9 16 0.06 0.11 0.00 -0.45 0.00 0.00 -0.18 0.08 0.00 10 1 -0.28 0.30 0.00 -0.10 -0.20 0.00 0.00 -0.02 0.00 7 8 9 A A A Frequencies -- 734.9740 789.1792 892.9541 Red. masses -- 2.2145 1.1125 1.8291 Frc consts -- 0.7048 0.4082 0.8593 IR Inten -- 0.0000 3.8134 0.0000 Raman Activ -- 52.1395 0.0000 21.2674 Depolar (P) -- 0.3751 0.3737 0.5659 Depolar (U) -- 0.5456 0.5441 0.7227 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.17 0.00 0.00 0.00 -0.07 0.17 0.02 0.00 2 16 0.05 -0.02 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 3 1 -0.22 0.12 0.02 -0.04 -0.44 0.23 0.17 0.05 -0.01 4 1 -0.22 0.12 -0.02 0.04 0.44 0.23 0.17 0.05 0.01 5 1 0.50 -0.27 0.00 0.00 0.00 -0.03 0.56 -0.29 0.00 6 6 0.13 -0.17 0.00 0.00 0.00 -0.07 -0.17 -0.02 0.00 7 1 0.22 -0.12 0.02 0.04 0.44 0.23 -0.17 -0.05 -0.01 8 1 0.22 -0.12 -0.02 -0.04 -0.44 0.23 -0.17 -0.05 0.01 9 16 -0.05 0.02 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 10 1 -0.50 0.27 0.00 0.00 0.00 -0.03 -0.56 0.29 0.00 10 11 12 A A A Frequencies -- 899.2992 983.9124 1105.2938 Red. masses -- 1.0646 1.3369 2.3485 Frc consts -- 0.5073 0.7625 1.6904 IR Inten -- 5.5998 0.0000 0.0000 Raman Activ -- 0.0000 11.3361 21.3607 Depolar (P) -- 0.7486 0.7500 0.7484 Depolar (U) -- 0.8562 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 -0.12 0.10 0.22 0.00 2 16 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 3 1 0.13 0.05 0.00 0.34 -0.32 0.15 0.18 0.24 0.01 4 1 0.13 0.05 0.00 -0.34 0.32 0.15 0.18 0.24 -0.01 5 1 -0.60 0.32 0.00 0.00 0.00 -0.03 -0.45 0.24 0.00 6 6 0.02 0.03 0.00 0.00 0.00 0.12 -0.10 -0.22 0.00 7 1 0.13 0.05 0.00 0.34 -0.32 -0.15 -0.18 -0.24 0.01 8 1 0.13 0.05 0.00 -0.34 0.32 -0.15 -0.18 -0.24 -0.01 9 16 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 10 1 -0.60 0.32 0.00 0.00 0.00 0.03 0.45 -0.24 0.00 13 14 15 A A A Frequencies -- 1143.2586 1267.9100 1315.4051 Red. masses -- 1.0398 1.1877 1.1656 Frc consts -- 0.8007 1.1250 1.1882 IR Inten -- 4.4288 63.5885 0.0000 Raman Activ -- 0.0000 0.0000 12.0328 Depolar (P) -- 0.7500 0.7497 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.08 -0.04 0.00 0.00 0.00 0.08 2 16 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 3 1 0.50 0.00 0.02 0.48 0.05 0.01 0.42 0.26 -0.04 4 1 -0.50 0.00 0.02 0.48 0.05 -0.01 -0.42 -0.26 -0.04 5 1 0.00 0.00 0.00 0.12 -0.06 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.03 -0.08 -0.04 0.00 0.00 0.00 -0.08 7 1 -0.50 0.00 0.02 0.48 0.05 -0.01 0.42 0.26 0.04 8 1 0.50 0.00 0.02 0.48 0.05 0.01 -0.42 -0.26 0.04 9 16 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.12 -0.06 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1354.6533 1521.0203 1524.2525 Red. masses -- 1.3037 1.0884 1.0958 Frc consts -- 1.4096 1.4835 1.5000 IR Inten -- 0.0000 0.0000 5.0662 Raman Activ -- 10.3853 21.7110 0.0000 Depolar (P) -- 0.6969 0.7473 0.7495 Depolar (U) -- 0.8214 0.8554 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.00 0.01 0.06 0.00 0.01 -0.06 0.00 2 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.49 0.04 0.04 0.03 -0.40 0.30 -0.06 0.39 -0.30 4 1 0.49 0.04 -0.04 0.03 -0.40 -0.30 -0.06 0.39 0.30 5 1 0.07 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 6 6 0.11 0.01 0.00 -0.01 -0.06 0.00 0.01 -0.06 0.00 7 1 -0.49 -0.04 0.04 -0.03 0.40 0.30 -0.06 0.39 0.30 8 1 -0.49 -0.04 -0.04 -0.03 0.40 -0.30 -0.06 0.39 -0.30 9 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 0.03 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 2687.3412 2687.6870 3080.1863 Red. masses -- 1.0387 1.0387 1.0564 Frc consts -- 4.4197 4.4208 5.9052 IR Inten -- 0.0000 42.7957 0.0000 Raman Activ -- 349.9187 0.0002 153.5969 Depolar (P) -- 0.3562 0.3779 0.0726 Depolar (U) -- 0.5253 0.5485 0.1354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 2 16 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.27 0.42 4 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.27 -0.42 5 1 0.35 0.62 0.00 -0.35 -0.62 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.27 0.42 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.27 -0.42 9 16 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 10 1 -0.35 -0.62 0.00 -0.35 -0.62 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 3088.8217 3127.6217 3149.5157 Red. masses -- 1.0560 1.1099 1.1114 Frc consts -- 5.9363 6.3967 6.4956 IR Inten -- 28.7322 0.0000 13.7114 Raman Activ -- 0.0000 110.6333 0.0000 Depolar (P) -- 0.7340 0.7500 0.2501 Depolar (U) -- 0.8466 0.8571 0.4002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 -0.27 -0.42 -0.05 0.28 0.41 0.05 -0.28 -0.41 4 1 0.05 -0.27 0.42 0.05 -0.28 0.41 -0.05 0.28 -0.41 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 7 1 0.05 -0.27 0.42 -0.05 0.28 -0.41 -0.05 0.28 -0.41 8 1 0.05 -0.27 -0.42 0.05 -0.28 -0.41 0.05 -0.28 -0.41 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 16 and mass 31.97207 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 93.99109 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 72.191861207.934661257.32520 X 0.99972 0.02382 -0.00001 Y -0.02382 0.99972 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.19977 0.07170 0.06889 Rotational constants (GHZ): 24.99923 1.49407 1.43538 Zero-point vibrational energy 196741.1 (Joules/Mol) 47.02226 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.19 196.58 203.28 289.52 398.04 (Kelvin) 1016.05 1057.46 1135.45 1284.76 1293.89 1415.63 1590.27 1644.89 1824.24 1892.57 1949.04 2188.41 2193.06 3866.48 3866.98 4431.70 4444.12 4499.94 4531.45 Zero-point correction= 0.074935 (Hartree/Particle) Thermal correction to Energy= 0.081407 Thermal correction to Enthalpy= 0.082352 Thermal correction to Gibbs Free Energy= 0.044160 Sum of electronic and zero-point Energies= -876.118400 Sum of electronic and thermal Energies= -876.111928 Sum of electronic and thermal Enthalpies= -876.110984 Sum of electronic and thermal Free Energies= -876.149175 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.084 20.055 80.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.533 Rotational 0.889 2.981 26.197 Vibrational 49.306 14.093 14.651 Vibration 1 0.599 1.964 3.959 Vibration 2 0.614 1.917 2.851 Vibration 3 0.615 1.912 2.786 Vibration 4 0.638 1.838 2.122 Vibration 5 0.678 1.717 1.554 Q Log10(Q) Ln(Q) Total Bot 0.487504D-20 -20.312022 -46.770159 Total V=0 0.143053D+15 14.155497 32.594235 Vib (Bot) 0.114830D-32 -32.939943 -75.847022 Vib (Bot) 1 0.266596D+01 0.425854 0.980565 Vib (Bot) 2 0.148960D+01 0.173068 0.398505 Vib (Bot) 3 0.143865D+01 0.157957 0.363708 Vib (Bot) 4 0.990426D+00 -0.004178 -0.009620 Vib (Bot) 5 0.696179D+00 -0.157279 -0.362148 Vib (V=0) 0.336958D+02 1.527575 3.517372 Vib (V=0) 1 0.321244D+01 0.506836 1.167032 Vib (V=0) 2 0.207127D+01 0.316237 0.728163 Vib (V=0) 3 0.202307D+01 0.306010 0.704614 Vib (V=0) 4 0.160948D+01 0.206685 0.475911 Vib (V=0) 5 0.135713D+01 0.132620 0.305370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358167D+08 7.554085 17.393924 Rotational 0.118532D+06 5.073836 11.682939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100209 -0.000161307 -0.000490962 2 16 -0.000043177 -0.000073315 0.000223442 3 1 -0.000014751 0.000018704 0.000015922 4 1 0.000023831 -0.000005429 0.000012901 5 1 0.000010003 0.000015465 -0.000026843 6 6 0.000101480 0.000160634 0.000491345 7 1 -0.000023933 0.000006366 -0.000013439 8 1 0.000013888 -0.000018968 -0.000015529 9 16 0.000042749 0.000073424 -0.000223587 10 1 -0.000009881 -0.000015573 0.000026749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491345 RMS 0.000149921 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000100( 1) -0.000161( 11) -0.000491( 21) 2 S -0.000043( 2) -0.000073( 12) 0.000223( 22) 3 H -0.000015( 3) 0.000019( 13) 0.000016( 23) 4 H 0.000024( 4) -0.000005( 14) 0.000013( 24) 5 H 0.000010( 5) 0.000015( 15) -0.000027( 25) 6 C 0.000101( 6) 0.000161( 16) 0.000491( 26) 7 H -0.000024( 7) 0.000006( 17) -0.000013( 27) 8 H 0.000014( 8) -0.000019( 18) -0.000016( 28) 9 S 0.000043( 9) 0.000073( 19) -0.000224( 29) 10 H -0.000010( 10) -0.000016( 20) 0.000027( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000491345 RMS 0.000149921 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 --- 0.00056 0.00117 0.00203 0.00713 0.02602 Eigenvalues --- 0.03298 0.03861 0.04025 0.05726 0.07188 Eigenvalues --- 0.07670 0.10562 0.12960 0.14385 0.16654 Eigenvalues --- 0.24465 0.28960 0.44815 0.46114 0.49643 Eigenvalues --- 0.63870 0.78669 0.80787 0.85186 Angle between quadratic step and forces= 44.40 degrees. Linear search not attempted -- first point. TrRot= -0.000054 0.000032 0.000000 -0.000008 -0.000075 -0.000008 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.70804 -0.00010 0.00000 -0.00024 -0.00031 0.70774 Y1 1.17554 -0.00016 0.00000 -0.00021 -0.00019 1.17534 Z1 0.44619 -0.00049 0.00000 -0.00124 -0.00119 0.44501 X2 0.72403 -0.00004 0.00000 -0.00040 -0.00073 0.72330 Y2 1.20166 -0.00007 0.00000 -0.00017 -0.00015 1.20151 Z2 3.93887 0.00022 0.00000 0.00031 0.00036 3.93924 X3 2.65379 -0.00001 0.00000 -0.00005 -0.00007 2.65372 Y3 1.14673 0.00002 0.00000 0.00008 0.00007 1.14680 Z3 -0.24850 0.00002 0.00000 -0.00045 -0.00025 -0.24875 X4 -0.22729 0.00002 0.00000 -0.00015 -0.00014 -0.22743 Y4 2.88211 -0.00001 0.00000 -0.00007 -0.00003 2.88207 Z4 -0.24817 0.00001 0.00000 -0.00072 -0.00073 -0.24891 X5 2.03255 0.00001 0.00000 0.00063 0.00031 2.03286 Y5 3.37644 0.00002 0.00000 -0.00063 -0.00063 3.37581 Z5 4.20092 -0.00003 0.00000 -0.00041 -0.00026 4.20066 X6 -0.70816 0.00010 0.00000 0.00028 0.00024 -0.70793 Y6 -1.17546 0.00016 0.00000 0.00019 0.00023 -1.17523 Z6 -0.44620 0.00049 0.00000 0.00124 0.00119 -0.44501 X7 0.22706 -0.00002 0.00000 0.00030 0.00018 0.22724 Y7 -2.88204 0.00001 0.00000 0.00006 0.00009 -2.88196 Z7 0.24830 -0.00001 0.00000 0.00059 0.00060 0.24890 X8 -2.65395 0.00001 0.00000 0.00013 0.00004 -2.65391 Y8 -1.14656 -0.00002 0.00000 -0.00020 -0.00013 -1.14669 Z8 0.24837 -0.00002 0.00000 0.00058 0.00038 0.24875 X9 -0.72392 0.00004 0.00000 0.00020 0.00042 -0.72350 Y9 -1.20172 0.00007 0.00000 0.00029 0.00034 -1.20138 Z9 -3.93887 -0.00022 0.00000 -0.00031 -0.00036 -3.93924 X10 -2.03309 -0.00001 0.00000 -0.00015 0.00005 -2.03303 Y10 -3.37611 -0.00002 0.00000 0.00034 0.00041 -3.37571 Z10 -4.20092 0.00003 0.00000 0.00041 0.00026 -4.20066 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.001190 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-7.534218D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H6S2|PCUSER|15-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Ethanedithiol||0,1|C,0.3746787082 ,0.6220664942,0.2361160475|S,0.3831392299,0.6358901227,2.0843627262|H, 1.4043244194,0.606820997,-0.1314988923|H,-0.1202754606,1.5251444542,-0 .1313277674|H,1.0755775045,1.7867350543,2.2230331707|C,-0.3747444977,- 0.6220281756,-0.2361165923|H,0.1201547231,-1.5251116788,0.1313950229|H ,-1.4044108321,-0.6067320144,0.1314315009|S,-0.3830837239,-0.635922912 4,-2.0843625259|H,-1.075863712,-1.7865620887,-2.2230329704||Version=x8 6-Win32-G03RevB.04|State=1-A|HF=-876.1933352|RMSD=5.063e-009|RMSF=1.49 9e-004|Dipole=-0.0001389,0.0000832,-0.0000011|DipoleDeriv=0.1093525,-0 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THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 11 minutes 22.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 08:08:00 2010.