Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------ Dimethyl disulfide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.38662 -0.31149 -1.04029 S -0.34061 -0.36085 1.04042 C 1.39024 -0.32917 -1.5054 H 1.89957 0.57772 -1.1709 H 1.88715 -1.21233 -1.09862 H 1.41503 -0.37021 -2.59933 C -0.21901 1.41201 1.50519 H 0.72491 1.84872 1.17043 H -1.06063 1.97648 1.09847 H -0.25777 1.44015 2.59912 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 -0.386618 -0.311494 -1.040290 2 16 0 -0.340608 -0.360855 1.040421 3 6 0 1.390238 -0.329170 -1.505400 4 1 0 1.899574 0.577716 -1.170901 5 1 0 1.887150 -1.212327 -1.098623 6 1 0 1.415035 -0.370209 -2.599334 7 6 0 -0.219011 1.412014 1.505188 8 1 0 0.724905 1.848719 1.170427 9 1 0 -1.060630 1.976476 1.098472 10 1 0 -0.257771 1.440146 2.599124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.081805 0.000000 3 C 1.836806 3.078642 0.000000 4 H 2.456508 3.284704 1.092591 0.000000 5 H 2.446411 3.203658 1.091951 1.791545 0.000000 6 H 2.383279 4.041062 1.094984 1.781505 1.784430 7 C 3.078641 1.836806 3.832107 3.513675 4.254752 8 H 3.284703 2.456509 3.513676 2.911548 3.983642 9 H 3.203655 2.446409 4.254751 3.983641 4.866734 10 H 4.041062 2.383279 4.763773 4.428433 5.030868 6 7 8 9 10 6 H 0.000000 7 C 4.763772 0.000000 8 H 4.428433 1.092591 0.000000 9 H 5.030866 1.091951 1.791545 0.000000 10 H 5.753228 1.094984 1.781505 1.784429 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 16 0 0.913970 -0.495205 -0.498132 2 16 0 -0.913971 -0.495205 0.498132 3 6 0 1.877669 0.797546 0.381606 4 1 0 1.434800 1.787140 0.246228 5 1 0 1.957863 0.562819 1.445010 6 1 0 2.875797 0.788038 -0.068549 7 6 0 -1.877668 0.797547 -0.381605 8 1 0 -1.434799 1.787141 -0.246228 9 1 0 -1.957861 0.562819 -1.445009 10 1 0 -2.875797 0.788040 0.068549 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1087666 2.6559949 2.4570489 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 1.727153809284 -0.935801115569 -0.941333660254 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 1.727153809284 -0.935801115569 -0.941333660254 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 1.727153809284 -0.935801115569 -0.941333660254 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 1.727153809284 -0.935801115569 -0.941333660254 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 1.727153809284 -0.935801115569 -0.941333660254 0.6500000000D+00 0.1000000000D+01 Atom S2 Shell 6 S 6 bf 20 - 20 -1.727155056322 -0.935802116224 0.941332935143 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 7 SP 6 bf 21 - 24 -1.727155056322 -0.935802116224 0.941332935143 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 8 SP 3 bf 25 - 28 -1.727155056322 -0.935802116224 0.941332935143 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 9 SP 1 bf 29 - 32 -1.727155056322 -0.935802116224 0.941332935143 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 10 D 1 bf 33 - 38 -1.727155056322 -0.935802116224 0.941332935143 0.6500000000D+00 0.1000000000D+01 Atom C3 Shell 11 S 6 bf 39 - 39 3.548279945546 1.507143414386 0.721130267324 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 12 SP 3 bf 40 - 43 3.548279945546 1.507143414386 0.721130267324 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 13 SP 1 bf 44 - 47 3.548279945546 1.507143414386 0.721130267324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 14 D 1 bf 48 - 53 3.548279945546 1.507143414386 0.721130267324 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 15 S 3 bf 54 - 54 2.711379602948 3.377204466945 0.465303108498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 16 S 1 bf 55 - 55 2.711379602948 3.377204466945 0.465303108498 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 56 - 56 3.699824721352 1.063573400566 2.730673053230 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 57 - 57 3.699824721352 1.063573400566 2.730673053230 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 58 - 58 5.434468960540 1.489176836718 -0.129539708724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 59 - 59 5.434468960540 1.489176836718 -0.129539708724 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 60 - 60 -3.548277735080 1.507145965852 -0.721128554245 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 C7 Shell 22 SP 3 bf 61 - 64 -3.548277735080 1.507145965852 -0.721128554245 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 C7 Shell 23 SP 1 bf 65 - 68 -3.548277735080 1.507145965852 -0.721128554245 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 69 - 74 -3.548277735080 1.507145965852 -0.721128554245 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 75 - 75 -2.711377147526 3.377207219264 -0.465303335980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 76 - 76 -2.711377147526 3.377207219264 -0.465303335980 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 77 - 77 -3.699821388489 1.063573424270 -2.730671048745 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 78 - 78 -3.699821388489 1.063573424270 -2.730671048745 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 79 - 79 -5.434468059008 1.489180079497 0.129539255027 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 -5.434468059008 1.489180079497 0.129539255027 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 218.8477384985 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= 6062534. 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) = -876.207532863 A.U. after 12 cycles Convg = 0.8250D-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. 15 vectors were produced by pass 5. CalDSu would require 44815 more words of memory to run efficiently. CalDSu: MaxMB= 46 is small; additional memory will improve performance. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 168 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 55.76 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 -- -88.89222 -88.89221 -10.21606 -10.21606 -7.95347 Alpha occ. eigenvalues -- -7.95345 -5.91915 -5.91902 -5.91476 -5.91473 Alpha occ. eigenvalues -- -5.90739 -5.90739 -0.81621 -0.75315 -0.67362 Alpha occ. eigenvalues -- -0.58738 -0.45016 -0.43592 -0.43546 -0.42377 Alpha occ. eigenvalues -- -0.39562 -0.35863 -0.31854 -0.24122 -0.23736 Alpha virt. eigenvalues -- -0.02221 0.04352 0.04601 0.09423 0.12684 Alpha virt. eigenvalues -- 0.14346 0.15118 0.15337 0.17602 0.33348 Alpha virt. eigenvalues -- 0.34360 0.36153 0.36730 0.38537 0.38927 Alpha virt. eigenvalues -- 0.41175 0.45387 0.49588 0.53579 0.56704 Alpha virt. eigenvalues -- 0.57813 0.59382 0.59517 0.73545 0.79429 Alpha virt. eigenvalues -- 0.80691 0.83558 0.84702 0.85458 0.86519 Alpha virt. eigenvalues -- 0.88107 0.89106 0.89593 0.92242 0.93062 Alpha virt. eigenvalues -- 0.93313 0.98884 1.00905 1.17201 1.21351 Alpha virt. eigenvalues -- 1.35198 1.68774 1.69293 1.70196 1.71529 Alpha virt. eigenvalues -- 2.13007 2.13148 2.20829 2.22696 2.23024 Alpha virt. eigenvalues -- 2.24146 3.82739 3.94535 4.15881 4.21212 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.89222 -88.89221 -10.21606 -10.21606 -7.95347 1 1 S 1S -0.70363 0.70508 0.00000 0.00000 -0.19772 2 2S -0.01050 0.01051 -0.00007 0.00000 0.72247 3 2PX 0.00003 -0.00001 -0.00004 0.00000 -0.00194 4 2PY -0.00004 0.00004 0.00000 -0.00001 0.00369 5 2PZ -0.00006 0.00004 0.00000 -0.00001 0.00484 6 3S 0.01713 -0.01712 -0.00003 0.00013 0.05632 7 3PX -0.00014 -0.00004 0.00036 0.00008 -0.00022 8 3PY 0.00005 -0.00007 0.00012 0.00017 0.00084 9 3PZ 0.00012 -0.00002 0.00004 0.00013 0.00071 10 4S -0.00270 0.00216 0.00240 0.00166 -0.01264 11 4PX 0.00034 0.00005 0.00058 0.00037 -0.00036 12 4PY -0.00006 0.00020 0.00117 0.00072 -0.00204 13 4PZ -0.00023 0.00018 0.00101 0.00049 -0.00196 14 5XX -0.00591 0.00604 -0.00022 0.00000 -0.01262 15 5YY -0.00597 0.00599 -0.00015 -0.00006 -0.01248 16 5ZZ -0.00595 0.00601 -0.00017 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0.00000 0.00000 -0.00173 0.02835 59 2S 0.00000 0.00000 0.00000 -0.00065 0.01124 60 7 C 1S -0.00003 -0.00002 -0.00003 0.00000 0.00000 61 2S 0.00115 0.00061 0.00094 0.00000 0.00000 62 2PX 0.00026 0.00030 0.00155 0.00000 0.00000 63 2PY 0.00134 0.00154 0.00128 0.00000 0.00000 64 2PZ 0.00140 -0.00002 0.00010 0.00000 0.00000 65 3S 0.00185 0.00099 0.00122 0.00000 0.00000 66 3PX -0.00004 -0.00004 0.00097 0.00000 -0.00001 67 3PY 0.00053 0.00108 0.00038 0.00000 0.00000 68 3PZ 0.00100 -0.00005 -0.00005 0.00000 0.00000 69 4XX 0.00000 -0.00003 -0.00002 0.00000 0.00000 70 4YY 0.00005 0.00001 0.00002 0.00000 0.00000 71 4ZZ -0.00004 0.00002 0.00000 0.00000 0.00000 72 4XY 0.00004 0.00002 0.00008 0.00000 0.00000 73 4XZ 0.00000 0.00001 0.00004 0.00000 0.00000 74 4YZ 0.00009 0.00003 0.00002 0.00000 0.00000 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00004 -0.00003 -0.00013 0.00000 0.00004 77 9 H 1S -0.00001 0.00003 0.00002 0.00000 0.00000 78 2S -0.00014 0.00017 -0.00002 0.00000 0.00000 79 10 H 1S 0.00004 -0.00001 -0.00001 0.00000 0.00000 80 2S -0.00010 -0.00016 -0.00008 0.00000 0.00000 41 42 43 44 45 41 2PX 0.39308 42 2PY 0.00000 0.38427 43 2PZ 0.00000 0.00000 0.40491 44 3S 0.00000 0.00000 0.00000 0.36803 45 3PX 0.11292 0.00000 0.00000 0.00000 0.10299 46 3PY 0.00000 0.11208 0.00000 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.11464 0.00000 0.00000 48 4XX 0.00000 0.00000 0.00000 -0.00008 0.00000 49 4YY 0.00000 0.00000 0.00000 0.00072 0.00000 50 4ZZ 0.00000 0.00000 0.00000 0.00119 0.00000 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 H 1S 0.01725 0.07864 0.00178 0.03690 0.01122 55 2S 0.00976 0.04673 0.00099 0.01032 0.00896 56 5 H 1S 0.00038 0.00522 0.09220 0.03898 0.00031 57 2S 0.00034 0.00269 0.05271 0.01101 0.00046 58 6 H 1S 0.08031 0.00002 0.01696 0.03365 0.05422 59 2S 0.04741 0.00000 0.00950 -0.00031 0.05004 60 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 62 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 0.00000 0.00000 -0.00006 -0.00014 66 3PX -0.00001 0.00000 0.00000 -0.00014 -0.00018 67 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00008 69 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S 0.00000 0.00000 0.00000 0.00002 0.00002 76 2S 0.00015 -0.00002 0.00001 0.00089 0.00091 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00001 0.00000 0.00000 -0.00016 -0.00005 79 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 46 47 48 49 50 46 3PY 0.10646 47 3PZ 0.00000 0.10509 48 4XX 0.00000 0.00000 0.00119 49 4YY 0.00000 0.00000 -0.00013 0.00176 50 4ZZ 0.00000 0.00000 -0.00009 -0.00028 0.00161 51 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4 H 1S 0.05192 0.00116 -0.00065 0.00488 -0.00101 55 2S 0.04788 0.00081 -0.00153 0.00504 -0.00285 56 5 H 1S 0.00337 0.06160 -0.00080 -0.00100 0.00642 57 2S 0.00210 0.05475 -0.00186 -0.00279 0.00551 58 6 H 1S 0.00000 0.01121 0.00465 -0.00090 -0.00052 59 2S -0.00004 0.00850 0.00417 -0.00237 -0.00109 60 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 -0.00003 0.00000 0.00000 0.00000 66 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 69 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S -0.00003 0.00001 0.00000 0.00000 0.00000 76 2S -0.00035 0.00018 -0.00001 0.00000 0.00000 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S -0.00001 -0.00007 0.00000 0.00000 0.00000 79 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4XY 0.00071 52 4XZ 0.00000 0.00083 53 4YZ 0.00000 0.00000 0.00052 54 4 H 1S 0.00202 0.00003 0.00023 0.21078 55 2S 0.00038 0.00000 0.00004 0.10222 0.13577 56 5 H 1S 0.00000 0.00011 0.00069 -0.00047 -0.00659 57 2S 0.00000 0.00003 0.00011 -0.00646 -0.01898 58 6 H 1S 0.00000 0.00239 0.00000 -0.00040 -0.00573 59 2S 0.00000 0.00046 0.00000 -0.00561 -0.01517 60 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 0.00000 0.00004 62 2PX 0.00000 0.00000 0.00000 0.00000 0.00015 63 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 65 3S 0.00000 0.00000 0.00000 0.00002 0.00089 66 3PX 0.00000 0.00000 0.00000 0.00002 0.00091 67 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00035 68 3PZ 0.00000 0.00000 0.00000 0.00001 0.00018 69 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00010 76 2S 0.00000 0.00000 0.00000 0.00010 0.00109 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00002 79 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 80 2S 0.00000 0.00000 0.00000 0.00000 -0.00008 56 57 58 59 60 56 5 H 1S 0.20937 57 2S 0.09818 0.12668 58 6 H 1S -0.00038 -0.00513 0.20904 59 2S -0.00549 -0.01298 0.09836 0.12270 60 7 C 1S 0.00000 0.00000 0.00000 0.00000 2.05154 61 2S 0.00000 0.00000 0.00000 0.00000 -0.01214 62 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 63 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 3S 0.00000 -0.00016 0.00000 0.00000 -0.03555 66 3PX 0.00000 -0.00005 0.00000 -0.00002 0.00000 67 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 68 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 69 4XX 0.00000 0.00000 0.00000 0.00000 -0.00146 70 4YY 0.00000 0.00000 0.00000 0.00000 -0.00146 71 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00151 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00180 76 2S 0.00000 0.00002 0.00000 -0.00008 -0.00084 77 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00182 78 2S 0.00000 0.00001 0.00000 0.00001 -0.00081 79 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00173 80 2S 0.00000 0.00001 0.00000 0.00000 -0.00065 61 62 63 64 65 61 2S 0.30295 62 2PX 0.00000 0.39308 63 2PY 0.00000 0.00000 0.38427 64 2PZ 0.00000 0.00000 0.00000 0.40491 65 3S 0.25417 0.00000 0.00000 0.00000 0.36803 66 3PX 0.00000 0.11292 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.11208 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.11464 0.00000 69 4XX -0.00041 0.00000 0.00000 0.00000 -0.00008 70 4YY -0.00056 0.00000 0.00000 0.00000 0.00072 71 4ZZ 0.00055 0.00000 0.00000 0.00000 0.00119 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S 0.02942 0.01725 0.07864 0.00178 0.03690 76 2S 0.01319 0.00976 0.04673 0.00099 0.01032 77 9 H 1S 0.02967 0.00038 0.00522 0.09220 0.03898 78 2S 0.01278 0.00034 0.00269 0.05271 0.01101 79 10 H 1S 0.02835 0.08031 0.00002 0.01696 0.03365 80 2S 0.01124 0.04741 0.00000 0.00950 -0.00031 66 67 68 69 70 66 3PX 0.10299 67 3PY 0.00000 0.10646 68 3PZ 0.00000 0.00000 0.10509 69 4XX 0.00000 0.00000 0.00000 0.00119 70 4YY 0.00000 0.00000 0.00000 -0.00013 0.00176 71 4ZZ 0.00000 0.00000 0.00000 -0.00009 -0.00028 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8 H 1S 0.01122 0.05192 0.00116 -0.00065 0.00488 76 2S 0.00896 0.04788 0.00081 -0.00153 0.00504 77 9 H 1S 0.00031 0.00337 0.06160 -0.00080 -0.00100 78 2S 0.00046 0.00210 0.05475 -0.00186 -0.00279 79 10 H 1S 0.05422 0.00000 0.01121 0.00465 -0.00090 80 2S 0.05004 -0.00004 0.00850 0.00417 -0.00237 71 72 73 74 75 71 4ZZ 0.00161 72 4XY 0.00000 0.00071 73 4XZ 0.00000 0.00000 0.00083 74 4YZ 0.00000 0.00000 0.00000 0.00052 75 8 H 1S -0.00101 0.00202 0.00003 0.00023 0.21078 76 2S -0.00285 0.00038 0.00000 0.00004 0.10222 77 9 H 1S 0.00642 0.00000 0.00011 0.00069 -0.00047 78 2S 0.00551 0.00000 0.00003 0.00011 -0.00646 79 10 H 1S -0.00052 0.00000 0.00239 0.00000 -0.00040 80 2S -0.00109 0.00000 0.00046 0.00000 -0.00561 76 77 78 79 80 76 2S 0.13577 77 9 H 1S -0.00659 0.20937 78 2S -0.01898 0.09818 0.12668 79 10 H 1S -0.00573 -0.00038 -0.00513 0.20904 80 2S -0.01517 -0.00549 -0.01298 0.09836 0.12270 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98868 3 2PX 1.98743 4 2PY 1.99016 5 2PZ 1.99017 6 3S 1.43001 7 3PX 0.83019 8 3PY 1.07591 9 3PZ 1.06898 10 4S 0.51024 11 4PX 0.20539 12 4PY 0.42750 13 4PZ 0.44600 14 5XX 0.01235 15 5YY -0.01194 16 5ZZ -0.01424 17 5XY 0.01676 18 5XZ 0.02024 19 5YZ 0.01035 20 2 S 1S 1.99863 21 2S 1.98868 22 2PX 1.98743 23 2PY 1.99016 24 2PZ 1.99017 25 3S 1.43001 26 3PX 0.83019 27 3PY 1.07591 28 3PZ 1.06898 29 4S 0.51024 30 4PX 0.20539 31 4PY 0.42750 32 4PZ 0.44600 33 5XX 0.01235 34 5YY -0.01194 35 5ZZ -0.01424 36 5XY 0.01676 37 5XZ 0.02024 38 5YZ 0.01035 39 3 C 1S 1.99185 40 2S 0.67979 41 2PX 0.69361 42 2PY 0.67881 43 2PZ 0.71424 44 3S 0.70657 45 3PX 0.36399 46 3PY 0.34791 47 3PZ 0.37343 48 4XX 0.00382 49 4YY 0.00624 50 4ZZ 0.00811 51 4XY 0.00528 52 4XZ 0.00551 53 4YZ 0.00360 54 4 H 1S 0.52350 55 2S 0.29358 56 5 H 1S 0.52102 57 2S 0.28308 58 6 H 1S 0.51962 59 2S 0.29361 60 7 C 1S 1.99185 61 2S 0.67979 62 2PX 0.69361 63 2PY 0.67881 64 2PZ 0.71424 65 3S 0.70657 66 3PX 0.36399 67 3PY 0.34791 68 3PZ 0.37343 69 4XX 0.00382 70 4YY 0.00624 71 4ZZ 0.00811 72 4XY 0.00528 73 4XZ 0.00551 74 4YZ 0.00360 75 8 H 1S 0.52350 76 2S 0.29358 77 9 H 1S 0.52102 78 2S 0.28308 79 10 H 1S 0.51962 80 2S 0.29361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.765410 0.157292 0.211755 -0.043917 -0.042914 -0.023683 2 S 0.157292 15.765410 -0.039591 -0.004489 -0.000997 0.003962 3 C 0.211755 -0.039591 5.311166 0.370863 0.372357 0.355489 4 H -0.043917 -0.004489 0.370863 0.550989 -0.032493 -0.026907 5 H -0.042914 -0.000997 0.372357 -0.032493 0.532403 -0.023979 6 H -0.023683 0.003962 0.355489 -0.026907 -0.023979 0.528451 7 C -0.039591 0.211755 -0.000764 0.001812 -0.000309 -0.000020 8 H -0.004489 -0.043917 0.001812 0.001291 0.000019 -0.000086 9 H -0.000997 -0.042915 -0.000309 0.000019 0.000011 0.000006 10 H 0.003962 -0.023683 -0.000020 -0.000086 0.000006 0.000001 7 8 9 10 1 S -0.039591 -0.004489 -0.000997 0.003962 2 S 0.211755 -0.043917 -0.042915 -0.023683 3 C -0.000764 0.001812 -0.000309 -0.000020 4 H 0.001812 0.001291 0.000019 -0.000086 5 H -0.000309 0.000019 0.000011 0.000006 6 H -0.000020 -0.000086 0.000006 0.000001 7 C 5.311166 0.370863 0.372357 0.355489 8 H 0.370863 0.550989 -0.032493 -0.026907 9 H 0.372357 -0.032493 0.532403 -0.023979 10 H 0.355489 -0.026907 -0.023979 0.528451 Mulliken atomic charges: 1 1 S 0.017174 2 S 0.017174 3 C -0.582756 4 H 0.182919 5 H 0.195896 6 H 0.186767 7 C -0.582756 8 H 0.182919 9 H 0.195896 10 H 0.186767 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.017174 2 S 0.017174 3 C -0.017174 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.017174 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.035001 2 S -0.035001 3 C 0.051359 4 H -0.019692 5 H -0.005322 6 H 0.008656 7 C 0.051359 8 H -0.019692 9 H -0.005322 10 H 0.008656 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.035001 2 S -0.035001 3 C 0.035001 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.035001 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.2490 Z= 0.0000 Tot= 2.2490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7856 YY= -40.7699 ZZ= -41.4114 XY= 0.0000 XZ= 1.6378 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2034 YY= -1.7809 ZZ= -2.4225 XY= 0.0000 XZ= 1.6378 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9889 ZZZ= 0.0000 XYY= 0.0000 XXY= 6.4499 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.4760 YYZ= 0.0000 XYZ= -0.1915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.0002 YYYY= -161.1040 ZZZZ= -116.4071 XXXY= 0.0000 XXXZ= -6.5139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.8952 ZZZY= 0.0000 XXYY= -117.7512 XXZZ= -101.4390 YYZZ= -46.9511 XXYZ= 0.0000 YYXZ= -0.1775 ZZXY= 0.0000 N-N= 2.188477384985D+02 E-N=-2.514432056511D+03 KE= 8.728289614947D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.89222 120.97804 2 (A)--O -88.89221 120.97919 3 (A)--O -10.21606 15.88307 4 (A)--O -10.21606 15.88216 5 (A)--O -7.95347 18.49969 6 (A)--O -7.95345 18.49845 7 (A)--O -5.91915 17.50914 8 (A)--O -5.91902 17.49914 9 (A)--O -5.91476 17.51399 10 (A)--O -5.91473 17.51202 11 (A)--O -5.90739 17.52615 12 (A)--O -5.90739 17.52631 13 (A)--O -0.81621 1.96194 14 (A)--O -0.75315 1.62732 15 (A)--O -0.67362 1.67440 16 (A)--O -0.58738 2.23627 17 (A)--O -0.45016 1.14291 18 (A)--O -0.43592 1.01329 19 (A)--O -0.43546 1.03795 20 (A)--O -0.42377 1.02483 21 (A)--O -0.39562 1.53077 22 (A)--O -0.35863 1.74200 23 (A)--O -0.31854 1.88582 24 (A)--O -0.24122 1.86460 25 (A)--O -0.23736 1.86502 26 (A)--V -0.02221 2.25570 27 (A)--V 0.04352 1.71879 28 (A)--V 0.04601 1.69248 29 (A)--V 0.09423 1.09235 30 (A)--V 0.12684 0.98927 31 (A)--V 0.14346 0.89840 32 (A)--V 0.15118 0.94154 33 (A)--V 0.15337 1.03098 34 (A)--V 0.17602 1.01247 35 (A)--V 0.33348 1.92501 36 (A)--V 0.34360 2.04274 37 (A)--V 0.36153 2.09073 38 (A)--V 0.36730 2.32734 39 (A)--V 0.38537 2.23276 40 (A)--V 0.38927 2.30098 41 (A)--V 0.41175 1.88373 42 (A)--V 0.45387 2.06141 43 (A)--V 0.49588 1.67774 44 (A)--V 0.53579 1.92908 45 (A)--V 0.56704 1.98044 46 (A)--V 0.57813 1.90160 47 (A)--V 0.59382 1.90932 48 (A)--V 0.59517 2.00277 49 (A)--V 0.73545 2.45054 50 (A)--V 0.79429 2.14573 51 (A)--V 0.80691 2.31812 52 (A)--V 0.83558 2.60477 53 (A)--V 0.84702 2.50878 54 (A)--V 0.85458 2.42937 55 (A)--V 0.86519 2.50297 56 (A)--V 0.88107 2.31929 57 (A)--V 0.89106 2.61541 58 (A)--V 0.89593 2.51199 59 (A)--V 0.92242 2.59132 60 (A)--V 0.93062 2.53355 61 (A)--V 0.93313 2.50847 62 (A)--V 0.98884 2.75847 63 (A)--V 1.00905 2.71847 64 (A)--V 1.17201 2.17888 65 (A)--V 1.21351 2.79859 66 (A)--V 1.35198 2.43522 67 (A)--V 1.68774 2.90364 68 (A)--V 1.69293 2.90862 69 (A)--V 1.70196 2.92451 70 (A)--V 1.71529 2.94553 71 (A)--V 2.13007 3.78961 72 (A)--V 2.13148 3.78210 73 (A)--V 2.20829 3.58387 74 (A)--V 2.22696 3.60366 75 (A)--V 2.23024 3.61084 76 (A)--V 2.24146 3.62457 77 (A)--V 3.82739 12.66403 78 (A)--V 3.94535 12.76289 79 (A)--V 4.15881 10.34570 80 (A)--V 4.21212 10.49113 Total kinetic energy from orbitals= 8.728289614947D+02 Exact polarizability: 75.378 0.000 47.217 -2.901 0.000 44.686 Approx polarizability: 110.800 0.000 69.045 -10.916 0.000 67.811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018447 0.000002138 -0.000106485 2 16 0.000003817 0.000018198 0.000106420 3 6 -0.000051396 0.000012850 0.000028852 4 1 0.000016988 0.000003945 -0.000002787 5 1 -0.000002220 -0.000001422 -0.000006676 6 1 0.000005066 -0.000003404 -0.000002364 7 6 0.000008417 -0.000052108 -0.000028731 8 1 0.000005290 0.000016491 0.000002779 9 1 -0.000001479 -0.000001990 0.000006725 10 1 -0.000002931 0.000005302 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106485 RMS 0.000032359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000018( 1) 0.000002( 11) -0.000106( 21) 2 S 0.000004( 2) 0.000018( 12) 0.000106( 22) 3 C -0.000051( 3) 0.000013( 13) 0.000029( 23) 4 H 0.000017( 4) 0.000004( 14) -0.000003( 24) 5 H -0.000002( 5) -0.000001( 15) -0.000007( 25) 6 H 0.000005( 6) -0.000003( 16) -0.000002( 26) 7 C 0.000008( 7) -0.000052( 17) -0.000029( 27) 8 H 0.000005( 8) 0.000016( 18) 0.000003( 28) 9 H -0.000001( 9) -0.000002( 19) 0.000007( 29) 10 H -0.000003( 10) 0.000005( 20) 0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000106485 RMS 0.000032359 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.207667456 A.U. after 9 cycles Convg = 0.3862D-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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 55.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89339 -88.89109 -10.21996 -10.21218 -7.95463 Alpha occ. eigenvalues -- -7.95233 -5.92020 -5.91801 -5.91596 -5.91355 Alpha occ. eigenvalues -- -5.90859 -5.90623 -0.81630 -0.75317 -0.67362 Alpha occ. eigenvalues -- -0.58733 -0.45075 -0.43899 -0.43267 -0.42317 Alpha occ. eigenvalues -- -0.39548 -0.35862 -0.31851 -0.24153 -0.23705 Alpha virt. eigenvalues -- -0.02222 0.04213 0.04734 0.09370 0.12563 Alpha virt. eigenvalues -- 0.14392 0.14887 0.15669 0.17626 0.33310 Alpha virt. eigenvalues -- 0.34351 0.36176 0.36743 0.38518 0.38933 Alpha virt. eigenvalues -- 0.41190 0.45390 0.49563 0.53587 0.56684 Alpha virt. eigenvalues -- 0.57819 0.59109 0.59820 0.73544 0.79417 Alpha virt. eigenvalues -- 0.80694 0.83530 0.84600 0.85469 0.86594 Alpha virt. eigenvalues -- 0.88105 0.88969 0.89742 0.92247 0.93024 Alpha virt. eigenvalues -- 0.93375 0.98840 1.00956 1.17196 1.21350 Alpha virt. eigenvalues -- 1.35204 1.68582 1.69471 1.70116 1.71619 Alpha virt. eigenvalues -- 2.12707 2.13447 2.20770 2.22486 2.23210 Alpha virt. eigenvalues -- 2.24225 3.82736 3.94535 4.15854 4.21237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.777288 0.157111 0.208703 -0.043730 -0.043303 -0.023563 2 S 0.157111 15.754099 -0.039814 -0.004458 -0.000708 0.004018 3 C 0.208703 -0.039814 5.315701 0.371422 0.372010 0.352578 4 H -0.043730 -0.004458 0.371422 0.549669 -0.032724 -0.027605 5 H -0.043303 -0.000708 0.372010 -0.032724 0.536716 -0.024949 6 H -0.023563 0.004018 0.352578 -0.027605 -0.024949 0.542906 7 C -0.039387 0.214546 -0.000764 0.001857 -0.000313 -0.000022 8 H -0.004519 -0.044108 0.001768 0.001292 0.000021 -0.000088 9 H -0.001274 -0.042534 -0.000306 0.000017 0.000011 0.000006 10 H 0.003906 -0.023756 -0.000018 -0.000085 0.000006 0.000001 7 8 9 10 1 S -0.039387 -0.004519 -0.001274 0.003906 2 S 0.214546 -0.044108 -0.042534 -0.023756 3 C -0.000764 0.001768 -0.000306 -0.000018 4 H 0.001857 0.001292 0.000017 -0.000085 5 H -0.000313 0.000021 0.000011 0.000006 6 H -0.000022 -0.000088 0.000006 0.000001 7 C 5.307262 0.370294 0.372672 0.358050 8 H 0.370294 0.552316 -0.032270 -0.026217 9 H 0.372672 -0.032270 0.528134 -0.023021 10 H 0.358050 -0.026217 -0.023021 0.514407 Mulliken atomic charges: 1 1 S 0.008768 2 S 0.025606 3 C -0.581280 4 H 0.184346 5 H 0.193234 6 H 0.176717 7 C -0.584194 8 H 0.181510 9 H 0.198565 10 H 0.196728 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.008768 2 S 0.025606 3 C -0.026983 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.007391 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.043239 2 S -0.026708 3 C 0.051912 4 H -0.019388 5 H -0.008602 6 H -0.001883 7 C 0.050837 8 H -0.019981 9 H -0.002013 10 H 0.019065 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.043239 2 S -0.026708 3 C 0.022040 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.047908 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3621 Y= 2.2489 Z= 0.0139 Tot= 2.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7888 YY= -40.7700 ZZ= -41.4117 XY= -0.0968 XZ= 1.6382 YZ= -0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2013 YY= -1.7799 ZZ= -2.4215 XY= -0.0968 XZ= 1.6382 YZ= -0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8166 YYY= 4.9886 ZZZ= 0.0007 XYY= -0.3954 XXY= 6.4481 XXZ= 0.0565 XZZ= -0.3729 YZZ= -0.4761 YYZ= -0.0202 XYZ= -0.1914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.0525 YYYY= -161.1049 ZZZZ= -116.4085 XXXY= -1.5338 XXXZ= -6.5083 YYYX= -0.2101 YYYZ= -0.0785 ZZZX= 6.8957 ZZZY= -0.1146 XXYY= -117.7552 XXZZ= -101.4428 YYZZ= -46.9518 XXYZ= -0.2447 YYXZ= -0.1771 ZZXY= -0.0710 N-N= 2.188477384985D+02 E-N=-2.514431605060D+03 KE= 8.728289045990D+02 Exact polarizability: 75.395 0.041 47.220 -2.904 0.013 44.691 Approx polarizability: 110.832 0.116 69.048 -10.921 0.008 67.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000105994 -0.000029994 -0.000093896 2 16 -0.000121107 0.000051933 -0.000010513 3 6 -0.000047823 -0.000129006 -0.000194212 4 1 -0.000044795 0.000044403 0.000127299 5 1 -0.000105177 0.000118436 0.000141049 6 1 0.000195304 0.000134546 -0.000039054 7 6 0.000053649 0.000078629 -0.000152687 8 1 -0.000055051 -0.000013769 0.000117927 9 1 -0.000124225 -0.000126124 0.000143387 10 1 0.000143230 -0.000129055 -0.000039299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195304 RMS 0.000109259 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.207667458 A.U. after 9 cycles Convg = 0.3862D-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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 55.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89339 -88.89109 -10.21996 -10.21218 -7.95463 Alpha occ. eigenvalues -- -7.95233 -5.92020 -5.91801 -5.91596 -5.91355 Alpha occ. eigenvalues -- -5.90859 -5.90623 -0.81630 -0.75317 -0.67362 Alpha occ. eigenvalues -- -0.58733 -0.45075 -0.43899 -0.43267 -0.42317 Alpha occ. eigenvalues -- -0.39548 -0.35862 -0.31851 -0.24153 -0.23705 Alpha virt. eigenvalues -- -0.02222 0.04213 0.04734 0.09370 0.12563 Alpha virt. eigenvalues -- 0.14392 0.14887 0.15669 0.17626 0.33310 Alpha virt. eigenvalues -- 0.34351 0.36176 0.36743 0.38518 0.38933 Alpha virt. eigenvalues -- 0.41190 0.45390 0.49563 0.53587 0.56684 Alpha virt. eigenvalues -- 0.57819 0.59109 0.59820 0.73544 0.79417 Alpha virt. eigenvalues -- 0.80694 0.83530 0.84600 0.85469 0.86594 Alpha virt. eigenvalues -- 0.88105 0.88969 0.89742 0.92247 0.93024 Alpha virt. eigenvalues -- 0.93375 0.98840 1.00956 1.17196 1.21350 Alpha virt. eigenvalues -- 1.35204 1.68582 1.69471 1.70116 1.71619 Alpha virt. eigenvalues -- 2.12707 2.13447 2.20770 2.22486 2.23210 Alpha virt. eigenvalues -- 2.24225 3.82736 3.94535 4.15854 4.21237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.754099 0.157111 0.214546 -0.044108 -0.042534 -0.023756 2 S 0.157111 15.777287 -0.039387 -0.004519 -0.001274 0.003906 3 C 0.214546 -0.039387 5.307262 0.370294 0.372671 0.358050 4 H -0.044108 -0.004519 0.370294 0.552317 -0.032270 -0.026217 5 H -0.042534 -0.001274 0.372671 -0.032270 0.528134 -0.023021 6 H -0.023756 0.003906 0.358050 -0.026217 -0.023021 0.514407 7 C -0.039814 0.208703 -0.000764 0.001768 -0.000306 -0.000018 8 H -0.004458 -0.043730 0.001857 0.001292 0.000017 -0.000085 9 H -0.000708 -0.043304 -0.000313 0.000021 0.000011 0.000006 10 H 0.004018 -0.023563 -0.000022 -0.000088 0.000006 0.000001 7 8 9 10 1 S -0.039814 -0.004458 -0.000708 0.004018 2 S 0.208703 -0.043730 -0.043304 -0.023563 3 C -0.000764 0.001857 -0.000313 -0.000022 4 H 0.001768 0.001292 0.000021 -0.000088 5 H -0.000306 0.000017 0.000011 0.000006 6 H -0.000018 -0.000085 0.000006 0.000001 7 C 5.315701 0.371421 0.372010 0.352578 8 H 0.371421 0.549669 -0.032724 -0.027605 9 H 0.372010 -0.032724 0.536716 -0.024949 10 H 0.352578 -0.027605 -0.024949 0.542906 Mulliken atomic charges: 1 1 S 0.025606 2 S 0.008769 3 C -0.584194 4 H 0.181510 5 H 0.198565 6 H 0.196728 7 C -0.581280 8 H 0.184346 9 H 0.193234 10 H 0.176717 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.025606 2 S 0.008769 3 C -0.007391 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.026983 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.026708 2 S -0.043239 3 C 0.050837 4 H -0.019981 5 H -0.002013 6 H 0.019065 7 C 0.051912 8 H -0.019388 9 H -0.008602 10 H -0.001883 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.026708 2 S -0.043239 3 C 0.047908 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.022040 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4188 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3621 Y= 2.2489 Z= -0.0139 Tot= 2.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7888 YY= -40.7700 ZZ= -41.4117 XY= 0.0968 XZ= 1.6382 YZ= 0.0343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2013 YY= -1.7799 ZZ= -2.4215 XY= 0.0968 XZ= 1.6382 YZ= 0.0343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8166 YYY= 4.9886 ZZZ= -0.0007 XYY= 0.3954 XXY= 6.4481 XXZ= -0.0565 XZZ= 0.3729 YZZ= -0.4761 YYZ= 0.0202 XYZ= -0.1914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.0525 YYYY= -161.1049 ZZZZ= -116.4085 XXXY= 1.5338 XXXZ= -6.5083 YYYX= 0.2101 YYYZ= 0.0785 ZZZX= 6.8957 ZZZY= 0.1147 XXYY= -117.7552 XXZZ= -101.4428 YYZZ= -46.9518 XXYZ= 0.2447 YYXZ= -0.1771 ZZXY= 0.0710 N-N= 2.188477384985D+02 E-N=-2.514431605102D+03 KE= 8.728289046046D+02 Exact polarizability: 75.395 -0.041 47.220 -2.904 -0.013 44.691 Approx polarizability: 110.832 -0.116 69.048 -10.921 -0.008 67.815 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000121244 0.000051802 0.000010647 2 16 -0.000105859 -0.000029862 0.000094032 3 6 -0.000053908 0.000078800 0.000152425 4 1 0.000055108 -0.000013696 -0.000117823 5 1 0.000124179 -0.000126281 -0.000143371 6 1 -0.000143119 -0.000129093 0.000039305 7 6 0.000047565 -0.000129176 0.000193950 8 1 0.000044852 0.000044330 -0.000127195 9 1 0.000105132 0.000118592 -0.000141032 10 1 -0.000195194 0.000134583 0.000039061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195194 RMS 0.000109236 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.205945165 A.U. after 9 cycles Convg = 0.2777D-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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 55.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89203 -88.89202 -10.21783 -10.21782 -7.95325 Alpha occ. eigenvalues -- -7.95323 -5.91893 -5.91880 -5.91456 -5.91453 Alpha occ. eigenvalues -- -5.90714 -5.90713 -0.81655 -0.75442 -0.67501 Alpha occ. eigenvalues -- -0.58811 -0.45180 -0.43764 -0.43725 -0.42598 Alpha occ. eigenvalues -- -0.39655 -0.35888 -0.31818 -0.24084 -0.23726 Alpha virt. eigenvalues -- -0.02172 0.04327 0.04543 0.09128 0.12496 Alpha virt. eigenvalues -- 0.14077 0.14950 0.15186 0.17181 0.33451 Alpha virt. eigenvalues -- 0.34465 0.36083 0.36889 0.38578 0.38987 Alpha virt. eigenvalues -- 0.41221 0.45500 0.49466 0.53482 0.56583 Alpha virt. eigenvalues -- 0.57725 0.59223 0.59314 0.73533 0.79371 Alpha virt. eigenvalues -- 0.80656 0.83294 0.84563 0.85367 0.86394 Alpha virt. eigenvalues -- 0.88029 0.88995 0.89511 0.92060 0.92948 Alpha virt. eigenvalues -- 0.93285 0.98775 1.00702 1.17073 1.21383 Alpha virt. eigenvalues -- 1.35081 1.68606 1.69129 1.70030 1.71368 Alpha virt. eigenvalues -- 2.12844 2.12984 2.20633 2.22511 2.22837 Alpha virt. eigenvalues -- 2.23949 3.82751 3.94551 4.15713 4.21048 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.754408 0.158673 0.211569 -0.044431 -0.042278 -0.023469 2 S 0.158673 15.754408 -0.039203 -0.004507 -0.001017 0.003976 3 C 0.211569 -0.039203 5.314270 0.368765 0.372262 0.355334 4 H -0.044431 -0.004507 0.368765 0.563584 -0.033387 -0.027743 5 H -0.042278 -0.001017 0.372262 -0.033387 0.531789 -0.023938 6 H -0.023469 0.003976 0.355334 -0.027743 -0.023938 0.530028 7 C -0.039203 0.211569 -0.000804 0.001831 -0.000316 -0.000019 8 H -0.004507 -0.044431 0.001831 0.001299 0.000021 -0.000089 9 H -0.001017 -0.042278 -0.000316 0.000021 0.000011 0.000006 10 H 0.003976 -0.023469 -0.000019 -0.000089 0.000006 0.000001 7 8 9 10 1 S -0.039203 -0.004507 -0.001017 0.003976 2 S 0.211569 -0.044431 -0.042278 -0.023469 3 C -0.000804 0.001831 -0.000316 -0.000019 4 H 0.001831 0.001299 0.000021 -0.000089 5 H -0.000316 0.000021 0.000011 0.000006 6 H -0.000019 -0.000089 0.000006 0.000001 7 C 5.314270 0.368765 0.372262 0.355334 8 H 0.368765 0.563584 -0.033387 -0.027743 9 H 0.372262 -0.033387 0.531789 -0.023938 10 H 0.355334 -0.027743 -0.023938 0.530028 Mulliken atomic charges: 1 1 S 0.026276 2 S 0.026277 3 C -0.583690 4 H 0.174656 5 H 0.196846 6 H 0.185911 7 C -0.583690 8 H 0.174656 9 H 0.196846 10 H 0.185911 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.026276 2 S 0.026277 3 C -0.026276 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.026277 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.025727 2 S -0.025727 3 C 0.050773 4 H -0.027062 5 H -0.005155 6 H 0.007170 7 C 0.050773 8 H -0.027061 9 H -0.005155 10 H 0.007170 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.025727 2 S -0.025727 3 C 0.025727 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.025727 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.5336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.0220 Z= 0.0000 Tot= 2.0220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8794 YY= -40.8738 ZZ= -41.3717 XY= 0.0000 XZ= 1.5951 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1622 YY= -1.8322 ZZ= -2.3300 XY= 0.0000 XZ= 1.5951 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.1452 ZZZ= 0.0000 XYY= 0.0000 XXY= 5.8659 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.6539 YYZ= 0.0000 XYZ= -0.2163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.9594 YYYY= -161.9346 ZZZZ= -116.2329 XXXY= 0.0000 XXXZ= -6.6756 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.7968 ZZZY= 0.0000 XXYY= -118.2939 XXZZ= -101.4523 YYZZ= -46.9326 XXYZ= 0.0000 YYXZ= -0.3796 ZZXY= 0.0000 N-N= 2.188477384985D+02 E-N=-2.514405289768D+03 KE= 8.728310482406D+02 Exact polarizability: 75.422 0.000 47.291 -2.889 0.000 44.662 Approx polarizability: 110.907 0.000 69.181 -10.905 0.000 67.792 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000066703 0.000092370 -0.000222458 2 16 0.000066839 0.000092501 0.000222593 3 6 -0.000199518 -0.000235420 -0.000045405 4 1 -0.000050813 0.000273037 0.000073185 5 1 0.000073994 -0.000025166 0.000027769 6 1 0.000060294 -0.000104863 0.000056997 7 6 0.000199260 -0.000235591 0.000045144 8 1 0.000050869 0.000272964 -0.000073081 9 1 -0.000074040 -0.000025009 -0.000027752 10 1 -0.000060183 -0.000104825 -0.000056991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273037 RMS 0.000133416 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.209289186 A.U. after 9 cycles Convg = 0.2800D-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. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 55.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89243 -88.89242 -10.21431 -10.21431 -7.95371 Alpha occ. eigenvalues -- -7.95369 -5.91939 -5.91926 -5.91497 -5.91494 Alpha occ. eigenvalues -- -5.90767 -5.90767 -0.81590 -0.75191 -0.67225 Alpha occ. eigenvalues -- -0.58666 -0.44857 -0.43423 -0.43369 -0.42157 Alpha occ. eigenvalues -- -0.39469 -0.35840 -0.31890 -0.24160 -0.23747 Alpha virt. eigenvalues -- -0.02271 0.04375 0.04647 0.09718 0.12871 Alpha virt. eigenvalues -- 0.14613 0.15294 0.15485 0.18024 0.33233 Alpha virt. eigenvalues -- 0.34258 0.36196 0.36593 0.38499 0.38866 Alpha virt. eigenvalues -- 0.41134 0.45276 0.49710 0.53675 0.56820 Alpha virt. eigenvalues -- 0.57899 0.59546 0.59725 0.73556 0.79485 Alpha virt. eigenvalues -- 0.80725 0.83812 0.84843 0.85545 0.86641 Alpha virt. eigenvalues -- 0.88190 0.89217 0.89675 0.92391 0.93207 Alpha virt. eigenvalues -- 0.93342 0.98995 1.01112 1.17328 1.21318 Alpha virt. eigenvalues -- 1.35315 1.68941 1.69456 1.70360 1.71688 Alpha virt. eigenvalues -- 2.13168 2.13311 2.21023 2.22880 2.23209 Alpha virt. eigenvalues -- 2.24342 3.82726 3.94517 4.16048 4.21374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.776654 0.155806 0.211797 -0.043417 -0.043547 -0.023901 2 S 0.155806 15.776653 -0.039965 -0.004470 -0.000979 0.003948 3 C 0.211797 -0.039965 5.308367 0.372765 0.372446 0.355644 4 H -0.043417 -0.004470 0.372765 0.538679 -0.031611 -0.026081 5 H -0.043547 -0.000979 0.372446 -0.031611 0.533020 -0.024022 6 H -0.023901 0.003948 0.355644 -0.026081 -0.024022 0.526872 7 C -0.039965 0.211798 -0.000725 0.001793 -0.000303 -0.000021 8 H -0.004470 -0.043417 0.001793 0.001282 0.000017 -0.000084 9 H -0.000979 -0.043548 -0.000303 0.000017 0.000011 0.000006 10 H 0.003948 -0.023901 -0.000021 -0.000084 0.000006 0.000001 7 8 9 10 1 S -0.039965 -0.004470 -0.000979 0.003948 2 S 0.211798 -0.043417 -0.043548 -0.023901 3 C -0.000725 0.001793 -0.000303 -0.000021 4 H 0.001793 0.001282 0.000017 -0.000084 5 H -0.000303 0.000017 0.000011 0.000006 6 H -0.000021 -0.000084 0.000006 0.000001 7 C 5.308367 0.372765 0.372446 0.355644 8 H 0.372765 0.538679 -0.031611 -0.026081 9 H 0.372446 -0.031611 0.533020 -0.024022 10 H 0.355644 -0.026081 -0.024022 0.526872 Mulliken atomic charges: 1 1 S 0.008074 2 S 0.008074 3 C -0.581800 4 H 0.191126 5 H 0.194962 6 H 0.187638 7 C -0.581800 8 H 0.191126 9 H 0.194962 10 H 0.187638 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.008074 2 S 0.008074 3 C -0.008074 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.008074 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.044314 2 S -0.044314 3 C 0.052026 4 H -0.012414 5 H -0.005452 6 H 0.010155 7 C 0.052026 8 H -0.012414 9 H -0.005452 10 H 0.010155 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.044314 2 S -0.044314 3 C 0.044314 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.044314 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.3004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.4756 Z= 0.0000 Tot= 2.4756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6913 YY= -40.6686 ZZ= -41.4514 XY= 0.0000 XZ= 1.6806 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2458 YY= -1.7315 ZZ= -2.5143 XY= 0.0000 XZ= 1.6806 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 5.8283 ZZZ= 0.0000 XYY= 0.0000 XXY= 7.0340 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.2980 YYZ= 0.0000 XYZ= -0.1668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.0370 YYYY= -160.2946 ZZZZ= -116.5823 XXXY= 0.0000 XXXZ= -6.3513 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 6.9943 ZZZY= 0.0000 XXYY= -117.2134 XXZZ= -101.4258 YYZZ= -46.9720 XXYZ= 0.0000 YYXZ= 0.0245 ZZXY= 0.0000 N-N= 2.188477384985D+02 E-N=-2.514458248860D+03 KE= 8.728267767199D+02 Exact polarizability: 75.341 0.000 47.150 -2.915 0.000 44.717 Approx polarizability: 110.700 0.000 68.917 -10.925 0.000 67.831 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000266894 -0.000089166 0.000140257 2 16 -0.000266757 -0.000089034 -0.000140122 3 6 0.000115496 0.000173410 -0.000001828 4 1 0.000060416 -0.000213301 -0.000060915 5 1 -0.000064023 0.000018818 -0.000033725 6 1 -0.000050133 0.000110199 -0.000050906 7 6 -0.000115755 0.000173239 0.000001565 8 1 -0.000060359 -0.000213374 0.000061020 9 1 0.000063977 0.000018973 0.000033742 10 1 0.000050244 0.000110236 0.000050912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266894 RMS 0.000120534 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.207612654 A.U. after 9 cycles Convg = 0.4561D-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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.71D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 55.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89243 -88.89203 -10.21692 -10.21522 -7.95372 Alpha occ. eigenvalues -- -7.95323 -5.91933 -5.91886 -5.91499 -5.91451 Alpha occ. eigenvalues -- -5.90770 -5.90711 -0.81622 -0.75316 -0.67363 Alpha occ. eigenvalues -- -0.58739 -0.45019 -0.43681 -0.43460 -0.42375 Alpha occ. eigenvalues -- -0.39562 -0.35864 -0.31854 -0.24127 -0.23732 Alpha virt. eigenvalues -- -0.02222 0.04347 0.04603 0.09419 0.12677 Alpha virt. eigenvalues -- 0.14345 0.14911 0.15552 0.17604 0.33332 Alpha virt. eigenvalues -- 0.34356 0.36151 0.36737 0.38532 0.38941 Alpha virt. eigenvalues -- 0.41179 0.45387 0.49588 0.53577 0.56702 Alpha virt. eigenvalues -- 0.57815 0.59345 0.59556 0.73544 0.79428 Alpha virt. eigenvalues -- 0.80691 0.83556 0.84698 0.85455 0.86518 Alpha virt. eigenvalues -- 0.88107 0.89073 0.89629 0.92243 0.93062 Alpha virt. eigenvalues -- 0.93314 0.98884 1.00907 1.17201 1.21350 Alpha virt. eigenvalues -- 1.35198 1.68762 1.69303 1.70191 1.71532 Alpha virt. eigenvalues -- 2.12972 2.13182 2.20825 2.22678 2.23041 Alpha virt. eigenvalues -- 2.24148 3.82738 3.94534 4.15879 4.21212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.751360 0.157214 0.213069 -0.043300 -0.043392 -0.023600 2 S 0.157214 15.779713 -0.039451 -0.004573 -0.000912 0.003970 3 C 0.213069 -0.039451 5.311891 0.370662 0.370317 0.356511 4 H -0.043300 -0.004573 0.370662 0.550489 -0.033392 -0.026587 5 H -0.043392 -0.000912 0.370317 -0.033392 0.544830 -0.024420 6 H -0.023600 0.003970 0.356511 -0.026587 -0.024420 0.524362 7 C -0.039714 0.210330 -0.000764 0.001834 -0.000316 -0.000022 8 H -0.004408 -0.044529 0.001790 0.001291 0.000016 -0.000085 9 H -0.001079 -0.042447 -0.000303 0.000022 0.000011 0.000006 10 H 0.003953 -0.023767 -0.000018 -0.000088 0.000006 0.000001 7 8 9 10 1 S -0.039714 -0.004408 -0.001079 0.003953 2 S 0.210330 -0.044529 -0.042447 -0.023767 3 C -0.000764 0.001790 -0.000303 -0.000018 4 H 0.001834 0.001291 0.000022 -0.000088 5 H -0.000316 0.000016 0.000011 0.000006 6 H -0.000022 -0.000085 0.000006 0.000001 7 C 5.310706 0.371067 0.374197 0.354448 8 H 0.371067 0.551481 -0.031604 -0.027229 9 H 0.374197 -0.031604 0.520259 -0.023538 10 H 0.354448 -0.027229 -0.023538 0.532555 Mulliken atomic charges: 1 1 S 0.029897 2 S 0.004452 3 C -0.583704 4 H 0.183641 5 H 0.187251 6 H 0.189864 7 C -0.581765 8 H 0.182210 9 H 0.204476 10 H 0.183677 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.029897 2 S 0.004452 3 C -0.022947 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.011402 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.023198 2 S -0.046842 3 C 0.050961 4 H -0.019430 5 H -0.012766 6 H 0.011109 7 C 0.051848 8 H -0.019953 9 H 0.002063 10 H 0.006209 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.023198 2 S -0.046842 3 C 0.029874 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.040167 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0139 Y= 2.2490 Z= -0.2146 Tot= 2.2593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7860 YY= -40.7699 ZZ= -41.4126 XY= -0.0546 XZ= 1.6373 YZ= -0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2035 YY= -1.7804 ZZ= -2.4231 XY= -0.0546 XZ= 1.6373 YZ= -0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1395 YYY= 4.9893 ZZZ= -0.6406 XYY= 0.0326 XXY= 6.4502 XXZ= -0.6302 XZZ= -0.1271 YZZ= -0.4762 YYZ= -0.2044 XYZ= -0.1918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.0046 YYYY= -161.1042 ZZZZ= -116.4147 XXXY= -0.0997 XXXZ= -6.5165 YYYX= -0.1412 YYYZ= 0.0093 ZZZX= 6.8920 ZZZY= -0.0509 XXYY= -117.7514 XXZZ= -101.4437 YYZZ= -46.9522 XXYZ= -0.2112 YYXZ= -0.1776 ZZXY= -0.2448 N-N= 2.188477384985D+02 E-N=-2.514431698828D+03 KE= 8.728288964173D+02 Exact polarizability: 75.381 0.013 47.219 -2.902 -0.027 44.691 Approx polarizability: 110.803 0.016 69.046 -10.915 -0.015 67.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000253823 -0.000285299 0.000062353 2 16 0.000050488 0.000312815 0.000168335 3 6 -0.000236711 -0.000077613 -0.000122070 4 1 0.000070828 0.000057984 -0.000074747 5 1 0.000065207 0.000023037 0.000177448 6 1 -0.000078634 0.000039363 -0.000108398 7 6 -0.000144648 0.000023634 -0.000057858 8 1 0.000058825 -0.000027335 -0.000088277 9 1 0.000050550 -0.000029227 0.000156179 10 1 -0.000089729 -0.000037358 -0.000112965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312815 RMS 0.000130635 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 218.8477384985 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 218.8477384985 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= 6062479. SCF Done: E(RB+HF-LYP) = -876.207612655 A.U. after 9 cycles Convg = 0.4561D-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. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.51D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 55.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.89243 -88.89203 -10.21692 -10.21522 -7.95372 Alpha occ. eigenvalues -- -7.95323 -5.91933 -5.91886 -5.91499 -5.91451 Alpha occ. eigenvalues -- -5.90770 -5.90711 -0.81622 -0.75316 -0.67363 Alpha occ. eigenvalues -- -0.58739 -0.45019 -0.43681 -0.43460 -0.42375 Alpha occ. eigenvalues -- -0.39562 -0.35864 -0.31854 -0.24127 -0.23732 Alpha virt. eigenvalues -- -0.02222 0.04347 0.04603 0.09419 0.12677 Alpha virt. eigenvalues -- 0.14345 0.14911 0.15552 0.17604 0.33332 Alpha virt. eigenvalues -- 0.34356 0.36151 0.36737 0.38532 0.38941 Alpha virt. eigenvalues -- 0.41179 0.45387 0.49588 0.53577 0.56702 Alpha virt. eigenvalues -- 0.57815 0.59345 0.59556 0.73544 0.79428 Alpha virt. eigenvalues -- 0.80691 0.83556 0.84698 0.85455 0.86518 Alpha virt. eigenvalues -- 0.88107 0.89073 0.89629 0.92243 0.93062 Alpha virt. eigenvalues -- 0.93314 0.98884 1.00907 1.17201 1.21350 Alpha virt. eigenvalues -- 1.35198 1.68762 1.69303 1.70191 1.71532 Alpha virt. eigenvalues -- 2.12972 2.13182 2.20825 2.22678 2.23041 Alpha virt. eigenvalues -- 2.24148 3.82738 3.94534 4.15879 4.21212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.779714 0.157214 0.210330 -0.044529 -0.042446 -0.023767 2 S 0.157214 15.751359 -0.039714 -0.004408 -0.001079 0.003953 3 C 0.210330 -0.039714 5.310706 0.371067 0.374197 0.354449 4 H -0.044529 -0.004408 0.371067 0.551482 -0.031604 -0.027229 5 H -0.042446 -0.001079 0.374197 -0.031604 0.520259 -0.023538 6 H -0.023767 0.003953 0.354449 -0.027229 -0.023538 0.532555 7 C -0.039451 0.213069 -0.000764 0.001790 -0.000303 -0.000018 8 H -0.004573 -0.043300 0.001834 0.001291 0.000022 -0.000088 9 H -0.000912 -0.043392 -0.000316 0.000016 0.000011 0.000006 10 H 0.003970 -0.023600 -0.000022 -0.000085 0.000006 0.000001 7 8 9 10 1 S -0.039451 -0.004573 -0.000912 0.003970 2 S 0.213069 -0.043300 -0.043392 -0.023600 3 C -0.000764 0.001834 -0.000316 -0.000022 4 H 0.001790 0.001291 0.000016 -0.000085 5 H -0.000303 0.000022 0.000011 0.000006 6 H -0.000018 -0.000088 0.000006 0.000001 7 C 5.311891 0.370662 0.370317 0.356511 8 H 0.370662 0.550489 -0.033392 -0.026587 9 H 0.370317 -0.033392 0.544831 -0.024420 10 H 0.356511 -0.026587 -0.024420 0.524362 Mulliken atomic charges: 1 1 S 0.004452 2 S 0.029897 3 C -0.581765 4 H 0.182210 5 H 0.204476 6 H 0.183677 7 C -0.583704 8 H 0.183641 9 H 0.187251 10 H 0.189864 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.004452 2 S 0.029897 3 C -0.011402 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C -0.022947 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.046842 2 S -0.023198 3 C 0.051848 4 H -0.019953 5 H 0.002063 6 H 0.006209 7 C 0.050961 8 H -0.019430 9 H -0.012766 10 H 0.011109 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.046842 2 S -0.023198 3 C 0.040167 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.029874 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.4173 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0139 Y= 2.2490 Z= 0.2146 Tot= 2.2593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7860 YY= -40.7699 ZZ= -41.4126 XY= 0.0546 XZ= 1.6373 YZ= 0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2035 YY= -1.7804 ZZ= -2.4231 XY= 0.0546 XZ= 1.6373 YZ= 0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1395 YYY= 4.9893 ZZZ= 0.6406 XYY= -0.0326 XXY= 6.4502 XXZ= 0.6302 XZZ= 0.1271 YZZ= -0.4762 YYZ= 0.2044 XYZ= -0.1918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -467.0046 YYYY= -161.1042 ZZZZ= -116.4147 XXXY= 0.0997 XXXZ= -6.5165 YYYX= 0.1412 YYYZ= -0.0093 ZZZX= 6.8920 ZZZY= 0.0509 XXYY= -117.7514 XXZZ= -101.4437 YYZZ= -46.9522 XXYZ= 0.2112 YYXZ= -0.1776 ZZXY= 0.2449 N-N= 2.188477384985D+02 E-N=-2.514431698861D+03 KE= 8.728288964136D+02 Exact polarizability: 75.381 -0.013 47.219 -2.902 0.027 44.691 Approx polarizability: 110.803 -0.016 69.046 -10.915 0.015 67.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050352 0.000312684 -0.000168199 2 16 -0.000253686 -0.000285167 -0.000062219 3 6 0.000144390 0.000023805 0.000057596 4 1 -0.000058768 -0.000027262 0.000088380 5 1 -0.000050597 -0.000029383 -0.000156162 6 1 0.000089839 -0.000037396 0.000112971 7 6 0.000236452 -0.000077784 0.000121807 8 1 -0.000070771 0.000057910 0.000074851 9 1 -0.000065252 0.000023193 -0.000177432 10 1 0.000078745 0.000039400 0.000108405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312684 RMS 0.000130572 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= 1 Difference= 6.3618740008D-04 Isotropic polarizability= 55.76 Bohr**3. 1 2 3 1 0.753831D+02 2 0.227291D-05 0.472201D+02 3 -0.290134D+01 0.157031D-05 0.446882D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 2.2414311264D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 7 D= 8.2070252037D-04 Max difference in off-diagonal hyperpolarizabilities= 3.9625509498D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.901792D-04 K= 2 block: 1 2 1 0.214400D+02 2 -0.696850D-04 0.371947D+02 K= 3 block: 1 2 3 1 0.474586D-04 2 0.703496D+01 -0.945986D-05 3 0.903316D-04 -0.144738D+02 0.719628D-04 Full mass-weighted force constant matrix: Low frequencies --- -0.0029 0.0026 0.0032 5.1742 10.6831 20.0757 Low frequencies --- 101.9389 156.3457 158.5090 Diagonal vibrational polarizability: 1.2661977 5.1549030 1.0800036 Diagonal vibrational hyperpolarizability: 0.0001048 110.1376763 -0.0001319 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 -- 101.9270 156.3355 158.4866 Red. masses -- 2.8694 1.1136 1.0490 Frc consts -- 0.0176 0.0160 0.0155 IR Inten -- 1.4966 0.0540 0.4350 Raman Activ -- 2.4535 0.7850 0.1873 Depolar (P) -- 0.7048 0.5608 0.7500 Depolar (U) -- 0.8268 0.7186 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.08 -0.05 0.00 0.01 0.00 -0.01 0.00 0.01 2 16 0.03 0.08 0.05 0.00 0.01 0.00 -0.01 0.00 0.01 3 6 0.15 -0.16 0.11 0.06 -0.02 -0.02 0.02 0.00 -0.02 4 1 0.19 -0.10 0.37 0.32 0.05 -0.32 -0.19 -0.06 0.29 5 1 0.26 -0.39 0.05 -0.25 0.17 0.05 0.39 -0.18 -0.09 6 1 0.09 -0.13 -0.01 0.17 -0.34 0.23 -0.11 0.26 -0.33 7 6 -0.15 -0.16 -0.11 -0.06 -0.02 0.02 0.02 0.00 -0.02 8 1 -0.19 -0.10 -0.37 -0.32 0.05 0.32 -0.19 0.06 0.29 9 1 -0.26 -0.39 -0.05 0.25 0.17 -0.05 0.39 0.18 -0.09 10 1 -0.09 -0.13 0.01 -0.17 -0.34 -0.23 -0.11 -0.26 -0.33 4 5 6 A A A Frequencies -- 227.6426 255.9996 488.7597 Red. masses -- 3.3322 3.7129 16.7932 Frc consts -- 0.1017 0.1434 2.3636 IR Inten -- 1.4347 1.4412 0.2565 Raman Activ -- 5.3149 2.7158 14.0071 Depolar (P) -- 0.4573 0.7500 0.2270 Depolar (U) -- 0.6276 0.8571 0.3701 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.02 0.12 -0.09 0.14 0.04 0.42 -0.04 -0.27 2 16 -0.07 -0.02 -0.12 -0.09 -0.14 0.04 -0.42 -0.04 0.27 3 6 0.20 0.04 -0.08 0.18 0.03 -0.08 0.09 0.08 0.03 4 1 0.14 0.02 0.00 0.44 0.13 -0.15 -0.07 0.00 0.03 5 1 0.50 0.07 -0.10 0.22 0.11 -0.07 -0.11 -0.02 0.02 6 1 0.07 0.05 -0.37 0.14 -0.30 -0.17 0.20 0.32 0.27 7 6 -0.20 0.04 0.08 0.18 -0.03 -0.08 -0.09 0.08 -0.03 8 1 -0.14 0.02 0.00 0.44 -0.13 -0.15 0.07 0.00 -0.03 9 1 -0.50 0.07 0.10 0.22 -0.11 -0.07 0.11 -0.02 -0.02 10 1 -0.07 0.05 0.37 0.14 0.30 -0.17 -0.20 0.32 -0.27 7 8 9 A A A Frequencies -- 684.1594 685.8967 982.5235 Red. masses -- 5.7481 5.8559 1.1778 Frc consts -- 1.5852 1.6231 0.6699 IR Inten -- 2.0570 0.1410 3.4329 Raman Activ -- 11.0050 15.7550 0.1883 Depolar (P) -- 0.7500 0.1111 0.7500 Depolar (U) -- 0.8571 0.2000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.12 0.08 0.11 0.12 0.07 0.01 -0.01 0.01 2 16 0.09 -0.12 0.08 -0.11 0.12 -0.07 0.01 0.01 0.01 3 6 -0.22 -0.25 -0.16 -0.22 -0.25 -0.16 -0.03 0.06 -0.06 4 1 -0.06 -0.18 -0.15 -0.04 -0.17 -0.15 0.26 0.24 0.34 5 1 -0.06 -0.16 -0.15 -0.05 -0.16 -0.15 -0.16 -0.42 -0.15 6 1 -0.24 -0.34 -0.23 -0.25 -0.34 -0.24 0.04 -0.12 0.11 7 6 -0.22 0.25 -0.16 0.22 -0.25 0.16 -0.03 -0.06 -0.06 8 1 -0.06 0.18 -0.15 0.04 -0.17 0.15 0.26 -0.24 0.34 9 1 -0.06 0.16 -0.15 0.05 -0.16 0.15 -0.16 0.42 -0.15 10 1 -0.24 0.34 -0.23 0.25 -0.34 0.24 0.04 0.12 0.11 10 11 12 A A A Frequencies -- 987.3233 992.3685 992.8105 Red. masses -- 1.2710 1.1914 1.2903 Frc consts -- 0.7300 0.6913 0.7493 IR Inten -- 1.1748 6.9647 19.0774 Raman Activ -- 9.1398 13.8072 4.2028 Depolar (P) -- 0.6303 0.7338 0.7500 Depolar (U) -- 0.7732 0.8464 0.8571 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.03 -0.01 0.02 0.00 -0.01 0.02 0.02 2 16 0.00 -0.01 0.03 0.01 0.02 0.00 -0.01 -0.02 0.02 3 6 -0.05 0.02 0.08 0.04 -0.07 0.03 0.06 -0.04 -0.07 4 1 0.17 0.09 -0.12 -0.32 -0.28 -0.32 -0.27 -0.17 0.01 5 1 0.34 0.27 0.11 0.06 0.36 0.13 -0.30 -0.13 -0.07 6 1 -0.22 -0.32 -0.30 0.03 0.24 -0.01 0.23 0.37 0.29 7 6 0.05 0.02 -0.08 -0.04 -0.07 -0.03 0.06 0.04 -0.07 8 1 -0.17 0.09 0.12 0.32 -0.28 0.32 -0.27 0.17 0.01 9 1 -0.34 0.27 -0.11 -0.06 0.36 -0.13 -0.30 0.13 -0.07 10 1 0.22 -0.32 0.30 -0.03 0.24 0.01 0.23 -0.37 0.29 13 14 15 A A A Frequencies -- 1376.0581 1383.5502 1488.1488 Red. masses -- 1.1566 1.1527 1.0529 Frc consts -- 1.2904 1.3000 1.3738 IR Inten -- 7.3354 3.1986 10.1770 Raman Activ -- 5.2459 7.6134 12.0397 Depolar (P) -- 0.7500 0.2704 0.7500 Depolar (U) -- 0.8571 0.4256 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 -0.06 -0.03 -0.05 -0.05 -0.04 0.02 -0.03 0.03 4 1 0.32 0.16 0.17 0.30 0.15 0.19 0.29 0.10 -0.05 5 1 0.26 0.30 0.04 0.28 0.30 0.03 -0.36 0.00 0.05 6 1 0.10 0.31 0.27 0.12 0.28 0.30 -0.15 0.34 -0.36 7 6 -0.05 0.06 -0.03 0.05 -0.05 0.04 0.02 0.03 0.03 8 1 0.32 -0.16 0.17 -0.30 0.15 -0.19 0.29 -0.10 -0.05 9 1 0.26 -0.30 0.04 -0.28 0.30 -0.03 -0.36 0.00 0.05 10 1 0.10 -0.31 0.27 -0.12 0.28 -0.30 -0.15 -0.34 -0.36 16 17 18 A A A Frequencies -- 1494.1654 1506.4879 1509.7971 Red. masses -- 1.0539 1.0551 1.0538 Frc consts -- 1.3862 1.4108 1.4153 IR Inten -- 6.1544 0.5266 19.0483 Raman Activ -- 29.5408 9.5114 20.0028 Depolar (P) -- 0.7500 0.6412 0.7500 Depolar (U) -- 0.8571 0.7814 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.04 -0.03 -0.03 0.01 0.03 0.03 -0.01 -0.03 4 1 -0.33 -0.11 0.06 0.13 0.01 -0.46 -0.14 -0.01 0.47 5 1 0.33 0.00 -0.05 0.26 -0.38 -0.09 -0.24 0.38 0.09 6 1 0.15 -0.36 0.34 0.03 0.18 0.13 -0.02 -0.20 -0.11 7 6 0.01 0.04 0.03 0.03 0.01 -0.03 0.03 0.01 -0.03 8 1 0.33 -0.11 -0.06 -0.13 0.01 0.46 -0.14 0.01 0.47 9 1 -0.33 0.00 0.05 -0.26 -0.38 0.09 -0.24 -0.38 0.09 10 1 -0.15 -0.36 -0.34 -0.03 0.18 -0.13 -0.02 0.20 -0.11 19 20 21 A A A Frequencies -- 3064.8945 3066.3638 3150.4634 Red. masses -- 1.0297 1.0298 1.1038 Frc consts -- 5.6990 5.7049 6.4548 IR Inten -- 21.1251 16.8374 5.0832 Raman Activ -- 3.1081 267.2693 7.7486 Depolar (P) -- 0.7500 0.0305 0.7500 Depolar (U) -- 0.8571 0.0592 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.05 0.03 0.03 4 1 0.17 -0.35 0.06 -0.17 0.35 -0.06 0.18 -0.39 0.07 5 1 -0.02 0.09 -0.35 0.02 -0.09 0.35 -0.02 0.05 -0.18 6 1 -0.42 0.01 0.19 0.42 -0.01 -0.19 0.47 0.00 -0.21 7 6 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.05 -0.03 0.03 8 1 0.17 0.35 0.06 0.17 0.35 0.06 0.18 0.40 0.07 9 1 -0.02 -0.09 -0.35 -0.02 -0.09 -0.35 -0.02 -0.05 -0.19 10 1 -0.42 -0.01 0.19 -0.42 -0.01 0.19 0.47 0.00 -0.21 22 23 24 A A A Frequencies -- 3150.8947 3167.5531 3167.9666 Red. masses -- 1.1044 1.1084 1.1082 Frc consts -- 6.4603 6.5521 6.5530 IR Inten -- 8.6714 9.8330 6.3037 Raman Activ -- 168.8922 0.0342 115.2091 Depolar (P) -- 0.7323 0.7500 0.7420 Depolar (U) -- 0.8455 0.8571 0.8519 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 -0.03 -0.03 0.01 -0.04 0.05 -0.01 0.04 -0.05 4 1 -0.18 0.39 -0.07 -0.17 0.35 -0.04 0.17 -0.35 0.04 5 1 0.02 -0.05 0.19 -0.03 0.13 -0.56 0.03 -0.13 0.56 6 1 -0.47 0.00 0.21 0.11 -0.01 -0.04 -0.11 0.01 0.04 7 6 -0.05 -0.03 0.03 0.01 0.04 0.05 0.01 0.04 0.05 8 1 0.18 0.39 0.07 -0.17 -0.35 -0.04 -0.17 -0.35 -0.04 9 1 -0.02 -0.05 -0.19 -0.03 -0.13 -0.56 -0.03 -0.13 -0.56 10 1 0.47 0.00 -0.21 0.11 0.01 -0.04 0.11 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 -- 222.56667 679.49723 734.51580 X 0.99915 0.00000 0.04118 Y 0.00000 1.00000 0.00000 Z -0.04118 0.00000 0.99915 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38916 0.12747 0.11792 Rotational constants (GHZ): 8.10877 2.65599 2.45705 Zero-point vibrational energy 204804.1 (Joules/Mol) 48.94936 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 146.65 224.93 228.03 327.53 368.33 (Kelvin) 703.22 984.35 986.85 1413.63 1420.54 1427.80 1428.43 1979.84 1990.62 2141.11 2149.77 2167.50 2172.26 4409.69 4411.81 4532.81 4533.43 4557.40 4557.99 Zero-point correction= 0.078006 (Hartree/Particle) Thermal correction to Energy= 0.084487 Thermal correction to Enthalpy= 0.085431 Thermal correction to Gibbs Free Energy= 0.047553 Sum of electronic and zero-point Energies= -876.129527 Sum of electronic and thermal Energies= -876.123046 Sum of electronic and thermal Enthalpies= -876.122102 Sum of electronic and thermal Free Energies= -876.159980 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.016 20.327 79.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.533 Rotational 0.889 2.981 26.210 Vibrational 51.239 14.366 13.978 Vibration 1 0.604 1.948 3.417 Vibration 2 0.620 1.896 2.594 Vibration 3 0.621 1.893 2.568 Vibration 4 0.651 1.799 1.897 Vibration 5 0.666 1.753 1.689 Vibration 6 0.845 1.275 0.687 Q Log10(Q) Ln(Q) Total Bot 0.134039D-21 -21.872768 -50.363908 Total V=0 0.101700D+15 14.007322 32.253052 Vib (Bot) 0.313672D-34 -34.503524 -79.447299 Vib (Bot) 1 0.201272D+01 0.303783 0.699487 Vib (Bot) 2 0.129459D+01 0.112133 0.258197 Vib (Bot) 3 0.127619D+01 0.105916 0.243880 Vib (Bot) 4 0.866097D+00 -0.062433 -0.143758 Vib (Bot) 5 0.760202D+00 -0.119071 -0.274171 Vib (Bot) 6 0.339605D+00 -0.469026 -1.079972 Vib (V=0) 0.237994D+02 1.376566 3.169661 Vib (V=0) 1 0.257390D+01 0.410591 0.945421 Vib (V=0) 2 0.188779D+01 0.275955 0.635409 Vib (V=0) 3 0.187064D+01 0.271991 0.626283 Vib (V=0) 4 0.150006D+01 0.176109 0.405507 Vib (V=0) 5 0.140989D+01 0.149187 0.343515 Vib (V=0) 6 0.110443D+01 0.043137 0.099326 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358167D+08 7.554085 17.393924 Rotational 0.119308D+06 5.076671 11.689467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018447 0.000002138 -0.000106485 2 16 0.000003817 0.000018198 0.000106420 3 6 -0.000051396 0.000012850 0.000028852 4 1 0.000016988 0.000003945 -0.000002787 5 1 -0.000002220 -0.000001422 -0.000006676 6 1 0.000005066 -0.000003404 -0.000002364 7 6 0.000008417 -0.000052108 -0.000028731 8 1 0.000005290 0.000016491 0.000002779 9 1 -0.000001479 -0.000001990 0.000006725 10 1 -0.000002931 0.000005302 0.000002267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106485 RMS 0.000032359 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000018( 1) 0.000002( 11) -0.000106( 21) 2 S 0.000004( 2) 0.000018( 12) 0.000106( 22) 3 C -0.000051( 3) 0.000013( 13) 0.000029( 23) 4 H 0.000017( 4) 0.000004( 14) -0.000003( 24) 5 H -0.000002( 5) -0.000001( 15) -0.000007( 25) 6 H 0.000005( 6) -0.000003( 16) -0.000002( 26) 7 C 0.000008( 7) -0.000052( 17) -0.000029( 27) 8 H 0.000005( 8) 0.000016( 18) 0.000003( 28) 9 H -0.000001( 9) -0.000002( 19) 0.000007( 29) 10 H -0.000003( 10) 0.000005( 20) 0.000002( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000106485 RMS 0.000032359 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 --- 0.00087 0.00114 0.00175 0.01270 0.01536 Eigenvalues --- 0.04879 0.06046 0.07348 0.07912 0.10546 Eigenvalues --- 0.10571 0.10699 0.11267 0.13206 0.14326 Eigenvalues --- 0.25599 0.25776 0.31973 0.54248 0.54480 Eigenvalues --- 0.74987 0.79595 0.79861 0.83887 Angle between quadratic step and forces= 76.45 degrees. Linear search not attempted -- first point. TrRot= 0.000013 0.000005 0.000006 0.000002 0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.73060 0.00002 0.00000 -0.00008 -0.00008 -0.73068 Y1 -0.58864 0.00000 0.00000 0.00018 0.00018 -0.58846 Z1 -1.96586 -0.00011 0.00000 -0.00033 -0.00032 -1.96618 X2 -0.64366 0.00000 0.00000 0.00017 0.00020 -0.64345 Y2 -0.68192 0.00002 0.00000 -0.00009 -0.00009 -0.68201 Z2 1.96611 0.00011 0.00000 0.00033 0.00034 1.96645 X3 2.62717 -0.00005 0.00000 -0.00017 -0.00017 2.62700 Y3 -0.62204 0.00001 0.00000 0.00005 0.00007 -0.62197 Z3 -2.84479 0.00003 0.00000 0.00035 0.00034 -2.84446 X4 3.58967 0.00002 0.00000 0.00037 0.00037 3.59004 Y4 1.09173 0.00000 0.00000 -0.00050 -0.00049 1.09124 Z4 -2.21268 0.00000 0.00000 0.00115 0.00113 -2.21155 X5 3.56620 0.00000 0.00000 -0.00061 -0.00060 3.56559 Y5 -2.29097 0.00000 0.00000 -0.00052 -0.00051 -2.29147 Z5 -2.07610 -0.00001 0.00000 -0.00036 -0.00037 -2.07647 X6 2.67403 0.00001 0.00000 0.00034 0.00033 2.67435 Y6 -0.69959 0.00000 0.00000 0.00086 0.00087 -0.69872 Z6 -4.91203 0.00000 0.00000 0.00031 0.00030 -4.91173 X7 -0.41387 0.00001 0.00000 0.00004 0.00006 -0.41381 Y7 2.66832 -0.00005 0.00000 -0.00017 -0.00017 2.66815 Z7 2.84439 -0.00003 0.00000 -0.00035 -0.00034 2.84405 X8 1.36987 0.00001 0.00000 -0.00047 -0.00046 1.36941 Y8 3.49357 0.00002 0.00000 0.00041 0.00042 3.49399 Z8 2.21179 0.00000 0.00000 -0.00115 -0.00115 2.21063 X9 -2.00430 0.00000 0.00000 -0.00057 -0.00056 -2.00486 Y9 3.73500 0.00000 0.00000 -0.00057 -0.00057 3.73443 Z9 2.07581 0.00001 0.00000 0.00036 0.00038 2.07619 X10 -0.48712 0.00000 0.00000 0.00088 0.00092 -0.48620 Y10 2.72148 0.00001 0.00000 0.00027 0.00028 2.72176 Z10 4.91163 0.00000 0.00000 -0.00031 -0.00030 4.91133 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-5.698440D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 10 minutes 53.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Wed Dec 15 08:37:07 2010.