Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2488. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 16-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------- 1,2-Dithiolane -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -0.82774 -0.58134 -0.94832 S -0.94861 0.27905 0.97902 C 0.84654 0.00428 1.24648 C 1.56052 0.54493 0.00145 C 0.89762 0.02961 -1.29846 H 1.03113 -1.06477 1.39138 H 1.13781 0.54653 2.15184 H 2.61936 0.25701 0.0182 H 1.51354 1.63798 0.01938 H 0.86034 0.81669 -2.05553 H 1.43136 -0.82968 -1.71326 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 -0.827744 -0.581339 -0.948315 2 16 0 -0.948609 0.279048 0.979015 3 6 0 0.846543 0.004279 1.246484 4 6 0 1.560519 0.544932 0.001445 5 6 0 0.897622 0.029606 -1.298463 6 1 0 1.031129 -1.064770 1.391383 7 1 0 1.137812 0.546529 2.151838 8 1 0 2.619364 0.257006 0.018199 9 1 0 1.513542 1.637982 0.019379 10 1 0 0.860341 0.816686 -2.055532 11 1 0 1.431361 -0.829678 -1.713261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.114114 0.000000 3 C 2.821937 1.835649 0.000000 4 C 2.806123 2.705930 1.533684 0.000000 5 C 1.863530 2.942396 2.545585 1.547499 0.000000 6 H 3.027094 2.428015 1.094502 2.191648 2.907018 7 H 3.840110 2.408364 1.094778 2.191545 3.497066 8 H 3.676890 3.695143 2.171508 1.097422 2.179381 9 H 3.368002 2.971496 2.149339 1.094206 2.168626 10 H 2.455613 3.573491 3.400516 2.189808 1.092722 11 H 2.397992 3.760569 3.130109 2.201466 1.093299 6 7 8 9 10 6 H 0.000000 7 H 1.784925 0.000000 8 H 2.480971 2.613662 0.000000 9 H 3.069199 2.424834 1.769163 0.000000 10 H 3.930684 4.225155 2.776286 2.325179 0.000000 11 H 3.139151 4.113284 2.364357 3.016312 1.775874 11 11 H 0.000000 Stoichiometry C3H6S2 Framework group C1[X(C3H6S2)] Deg. of freedom 27 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 0.197404 -1.362314 0.165979 2 16 0 -1.371873 -0.002941 -0.232710 3 6 0 -0.385312 1.383560 0.455708 4 6 0 0.998423 1.301946 -0.200649 5 6 0 1.566180 -0.136565 -0.145042 6 1 0 -0.328002 1.281273 1.543912 7 1 0 -0.900255 2.317338 0.207853 8 1 0 1.692032 1.994704 0.292634 9 1 0 0.907488 1.611769 -1.246128 10 1 0 2.079066 -0.389475 -1.076183 11 1 0 2.265433 -0.265175 0.685505 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9688842 3.8687877 2.1513264 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom S1 Shell 1 S 6 bf 1 - 1 0.373039482511 -2.574400257678 0.313654765179 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 0.373039482511 -2.574400257678 0.313654765179 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 0.373039482511 -2.574400257678 0.313654765179 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 0.373039482511 -2.574400257678 0.313654765179 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S1 Shell 5 D 1 bf 14 - 19 0.373039482511 -2.574400257678 0.313654765179 0.6500000000D+00 0.1000000000D+01 Atom S2 Shell 6 S 6 bf 20 - 20 -2.592464155567 -0.005558304121 -0.439758405116 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 -2.592464155567 -0.005558304121 -0.439758405116 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 -2.592464155567 -0.005558304121 -0.439758405116 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 -2.592464155567 -0.005558304121 -0.439758405116 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S2 Shell 10 D 1 bf 33 - 38 -2.592464155567 -0.005558304121 -0.439758405116 0.6500000000D+00 0.1000000000D+01 Atom C3 Shell 11 S 6 bf 39 - 39 -0.728134415297 2.614550200014 0.861163537176 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 -0.728134415297 2.614550200014 0.861163537176 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 -0.728134415297 2.614550200014 0.861163537176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 14 D 1 bf 48 - 53 -0.728134415297 2.614550200014 0.861163537176 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 15 S 6 bf 54 - 54 1.886745103419 2.460321419258 -0.379170922810 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 C4 Shell 16 SP 3 bf 55 - 58 1.886745103419 2.460321419258 -0.379170922810 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 C4 Shell 17 SP 1 bf 59 - 62 1.886745103419 2.460321419258 -0.379170922810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 18 D 1 bf 63 - 68 1.886745103419 2.460321419258 -0.379170922810 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 19 S 6 bf 69 - 69 2.959651051907 -0.258069730154 -0.274089397444 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 C5 Shell 20 SP 3 bf 70 - 73 2.959651051907 -0.258069730154 -0.274089397444 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 C5 Shell 21 SP 1 bf 74 - 77 2.959651051907 -0.258069730154 -0.274089397444 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 22 D 1 bf 78 - 83 2.959651051907 -0.258069730154 -0.274089397444 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 23 S 3 bf 84 - 84 -0.619834111365 2.421254235337 2.917570819193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 24 S 1 bf 85 - 85 -0.619834111365 2.421254235337 2.917570819193 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 86 - 86 -1.701234998991 4.379133913005 0.392784701194 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 87 - 87 -1.701234998991 4.379133913005 0.392784701194 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 88 - 88 3.197476537007 3.769443464482 0.552999038974 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 89 - 89 3.197476537007 3.769443464482 0.552999038974 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 90 - 90 1.714903195495 3.045802573280 -2.354840267556 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 91 - 91 1.714903195495 3.045802573280 -2.354840267556 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 92 - 92 3.928865567897 -0.736001291815 -2.033691616456 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 93 - 93 3.928865567897 -0.736001291815 -2.033691616456 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 94 - 94 4.281048138676 -0.501107240208 1.295416262112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 95 - 95 4.281048138676 -0.501107240208 1.295416262112 0.1612777588D+00 0.1000000000D+01 There are 95 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 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) (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) (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. 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) = -914.308813909 A.U. after 14 cycles Convg = 0.3108D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 19 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.89D-15 Conv= 1.00D-12. Inverted reduced A of dimension 188 with in-core refinement. Isotropic polarizability for W= 0.000000 61.07 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.88806 -88.88533 -10.22899 -10.22753 -10.21203 Alpha occ. eigenvalues -- -7.95002 -7.94731 -5.91558 -5.91304 -5.91168 Alpha occ. eigenvalues -- -5.90887 -5.90353 -5.90074 -0.85047 -0.74234 Alpha occ. eigenvalues -- -0.73914 -0.59573 -0.58786 -0.48901 -0.46941 Alpha occ. eigenvalues -- -0.43621 -0.38333 -0.37503 -0.36506 -0.33871 Alpha occ. eigenvalues -- -0.32068 -0.27443 -0.20556 Alpha virt. eigenvalues -- -0.03569 0.02534 0.06316 0.08214 0.10435 Alpha virt. eigenvalues -- 0.13579 0.15130 0.15202 0.19740 0.20594 Alpha virt. eigenvalues -- 0.22301 0.32411 0.35772 0.36518 0.38480 Alpha virt. eigenvalues -- 0.39759 0.41604 0.42058 0.45279 0.48409 Alpha virt. eigenvalues -- 0.52303 0.55470 0.57624 0.59125 0.61173 Alpha virt. eigenvalues -- 0.64982 0.67901 0.69846 0.74500 0.76141 Alpha virt. eigenvalues -- 0.83422 0.84171 0.84271 0.85583 0.88744 Alpha virt. eigenvalues -- 0.91180 0.91404 0.92214 0.93572 0.96433 Alpha virt. eigenvalues -- 0.99239 1.01729 1.10477 1.15645 1.19101 Alpha virt. eigenvalues -- 1.37955 1.47456 1.51932 1.64337 1.74438 Alpha virt. eigenvalues -- 1.86587 1.88764 1.95873 2.03231 2.06198 Alpha virt. eigenvalues -- 2.16127 2.17524 2.26303 2.32618 2.40854 Alpha virt. eigenvalues -- 2.53101 2.65322 3.85233 3.94612 4.11264 Alpha virt. eigenvalues -- 4.25655 4.46107 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -88.88806 -88.88533 -10.22899 -10.22753 -10.21203 1 1 S 1S -0.00149 0.99611 0.00000 0.00000 0.00000 2 2S -0.00002 0.01486 -0.00003 -0.00006 0.00001 3 2PX 0.00002 0.00000 -0.00001 -0.00004 0.00002 4 2PY -0.00001 0.00009 -0.00001 -0.00002 0.00002 5 2PZ 0.00000 -0.00003 0.00000 0.00001 -0.00001 6 3S 0.00007 -0.02421 -0.00001 0.00000 0.00009 7 3PX -0.00013 -0.00001 0.00006 0.00044 -0.00016 8 3PY 0.00007 -0.00015 -0.00003 0.00029 -0.00019 9 3PZ -0.00003 0.00003 0.00001 -0.00006 0.00007 10 4S -0.00060 0.00335 -0.00010 0.00337 -0.00097 11 4PX 0.00023 -0.00011 0.00011 0.00078 0.00024 12 4PY -0.00019 0.00034 0.00001 0.00167 -0.00053 13 4PZ 0.00004 -0.00009 0.00002 -0.00043 -0.00002 14 5XX 0.00008 0.00846 -0.00012 -0.00009 -0.00005 15 5YY 0.00006 0.00846 0.00003 -0.00003 -0.00008 16 5ZZ 0.00001 0.00846 -0.00010 -0.00019 -0.00002 17 5XY -0.00007 -0.00001 0.00001 0.00006 -0.00005 18 5XZ 0.00002 0.00000 -0.00003 0.00000 0.00000 19 5YZ -0.00002 0.00000 0.00005 -0.00006 0.00000 20 2 S 1S 0.99611 0.00149 0.00000 0.00000 0.00000 21 2S 0.01485 0.00002 -0.00002 0.00000 -0.00008 22 2PX 0.00008 -0.00001 -0.00002 0.00002 0.00000 23 2PY 0.00001 0.00002 -0.00004 -0.00002 0.00001 24 2PZ 0.00004 0.00000 -0.00001 0.00001 0.00001 25 3S -0.02423 -0.00002 0.00019 0.00010 -0.00028 26 3PX -0.00015 0.00009 0.00025 -0.00013 -0.00008 27 3PY -0.00003 -0.00013 0.00043 0.00009 -0.00011 28 3PZ -0.00006 0.00001 0.00018 -0.00003 -0.00007 29 4S 0.00342 -0.00051 0.00276 -0.00083 0.00117 30 4PX 0.00039 -0.00018 0.00111 -0.00038 0.00057 31 4PY -0.00007 0.00020 0.00103 0.00009 0.00006 32 4PZ 0.00014 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0.00000 0.33753 60 3PX 0.09595 0.00000 0.00000 0.00000 0.07782 61 3PY 0.00000 0.09720 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00000 0.10913 0.00000 0.00000 63 4XX 0.00000 0.00000 0.00000 -0.00267 0.00000 64 4YY 0.00000 0.00000 0.00000 -0.00227 0.00000 65 4ZZ 0.00000 0.00000 0.00000 0.00109 0.00000 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 C 1S -0.00012 -0.00104 0.00000 0.00013 -0.00004 70 2S 0.00257 0.02213 0.00006 0.00294 0.00104 71 2PX -0.00047 0.01278 0.00003 0.00472 -0.00046 72 2PY 0.01235 0.05471 0.00015 0.02262 0.00732 73 2PZ 0.00004 0.00005 0.00001 -0.00010 0.00007 74 3S 0.00164 0.02694 0.00014 -0.00242 -0.00169 75 3PX -0.00171 0.00796 0.00000 0.00466 -0.00038 76 3PY 0.00959 0.02196 0.00007 0.00716 0.00764 77 3PZ 0.00005 0.00001 -0.00192 -0.00003 0.00007 78 4XX -0.00002 -0.00030 0.00000 -0.00079 -0.00024 79 4YY 0.00104 0.00031 0.00001 0.00338 0.00069 80 4ZZ -0.00009 -0.00056 0.00000 -0.00126 -0.00013 81 4XY 0.00011 0.00134 0.00000 0.00031 0.00021 82 4XZ 0.00000 0.00000 0.00021 0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00104 0.00000 0.00000 84 6 H 1S -0.00017 0.00000 -0.00036 -0.00236 -0.00180 85 2S -0.00210 0.00000 -0.00545 -0.00900 -0.00462 86 7 H 1S -0.00029 -0.00007 -0.00001 -0.00262 -0.00212 87 2S -0.00393 -0.00111 -0.00012 -0.01048 -0.00615 88 8 H 1S 0.03890 0.03770 0.02073 0.03187 0.02563 89 2S 0.02486 0.02308 0.01322 -0.00516 0.02563 90 9 H 1S 0.00077 0.00727 0.09073 0.04022 0.00050 91 2S 0.00039 0.00413 0.05482 0.01832 0.00040 92 10 H 1S -0.00009 -0.00026 -0.00010 -0.00297 -0.00014 93 2S -0.00118 -0.00337 -0.00118 -0.01272 -0.00021 94 11 H 1S -0.00014 -0.00018 -0.00011 -0.00110 -0.00160 95 2S -0.00163 -0.00241 -0.00172 -0.00135 -0.00409 61 62 63 64 65 61 3PY 0.08516 62 3PZ 0.00000 0.09461 63 4XX 0.00000 0.00000 0.00111 64 4YY 0.00000 0.00000 -0.00002 0.00107 65 4ZZ 0.00000 0.00000 -0.00016 -0.00015 0.00161 66 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 5 C 1S -0.00143 -0.00001 0.00000 -0.00008 0.00000 70 2S 0.01897 0.00010 -0.00018 0.00188 -0.00025 71 2PX 0.00497 0.00000 -0.00003 0.00106 -0.00012 72 2PY 0.02242 0.00017 -0.00035 0.00110 -0.00054 73 2PZ 0.00005 -0.00118 0.00000 0.00002 0.00000 74 3S 0.01476 0.00019 -0.00077 0.00330 -0.00121 75 3PX 0.00310 -0.00002 -0.00045 0.00089 -0.00024 76 3PY 0.00752 0.00002 -0.00031 0.00088 -0.00128 77 3PZ 0.00007 -0.00491 0.00001 0.00001 -0.00001 78 4XX -0.00061 -0.00001 0.00000 -0.00001 0.00000 79 4YY 0.00024 0.00003 -0.00005 0.00004 0.00000 80 4ZZ -0.00106 -0.00001 0.00001 -0.00002 0.00001 81 4XY 0.00025 0.00000 0.00000 -0.00005 -0.00001 82 4XZ 0.00000 0.00009 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00075 0.00000 0.00000 0.00000 84 6 H 1S 0.00001 -0.00316 -0.00001 0.00000 0.00006 85 2S 0.00005 -0.01118 -0.00036 -0.00010 0.00079 86 7 H 1S 0.00001 0.00006 0.00003 0.00001 0.00000 87 2S 0.00021 -0.00032 0.00004 0.00035 -0.00019 88 8 H 1S 0.02458 0.01344 0.00048 0.00044 -0.00061 89 2S 0.02259 0.01245 0.00108 0.00093 -0.00138 90 9 H 1S 0.00497 0.05982 -0.00100 -0.00092 0.00637 91 2S 0.00385 0.05657 -0.00232 -0.00179 0.00560 92 10 H 1S -0.00193 -0.00073 0.00001 0.00001 0.00000 93 2S -0.00567 -0.00140 0.00025 -0.00007 -0.00004 94 11 H 1S -0.00101 -0.00074 0.00001 -0.00001 0.00001 95 2S -0.00198 -0.00283 0.00014 -0.00033 0.00025 66 67 68 69 70 66 4XY 0.00122 67 4XZ 0.00000 0.00077 68 4YZ 0.00000 0.00000 0.00083 69 5 C 1S -0.00004 0.00000 0.00000 2.05210 70 2S 0.00080 0.00000 0.00001 -0.01247 0.30959 71 2PX 0.00007 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00119 0.00001 0.00001 0.00000 0.00000 73 2PZ 0.00000 0.00019 0.00100 0.00000 0.00000 74 3S 0.00048 0.00000 0.00000 -0.03634 0.25566 75 3PX 0.00015 0.00000 0.00000 0.00000 0.00000 76 3PY 0.00020 0.00000 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00011 0.00069 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00140 -0.00120 79 4YY -0.00009 0.00000 0.00000 -0.00122 -0.00431 80 4ZZ 0.00001 0.00000 0.00000 -0.00149 0.00121 81 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 -0.00006 0.00000 0.00000 83 4YZ 0.00000 -0.00001 -0.00009 0.00000 0.00000 84 6 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 85 2S 0.00000 0.00010 0.00000 0.00001 -0.00016 86 7 H 1S 0.00005 0.00000 0.00000 0.00000 0.00000 87 2S 0.00019 -0.00002 0.00001 0.00000 0.00009 88 8 H 1S 0.00278 0.00134 0.00138 0.00000 -0.00016 89 2S 0.00061 0.00027 0.00030 0.00016 -0.00268 90 9 H 1S 0.00000 0.00011 0.00132 0.00000 -0.00014 91 2S 0.00000 0.00001 0.00028 0.00013 -0.00224 92 10 H 1S 0.00002 0.00001 0.00004 -0.00180 0.02977 93 2S 0.00001 0.00006 0.00018 -0.00074 0.01233 94 11 H 1S 0.00003 0.00001 0.00003 -0.00178 0.02928 95 2S 0.00009 0.00004 0.00016 -0.00067 0.01171 71 72 73 74 75 71 2PX 0.37601 72 2PY 0.00000 0.36202 73 2PZ 0.00000 0.00000 0.42646 74 3S 0.00000 0.00000 0.00000 0.37278 75 3PX 0.11530 0.00000 0.00000 0.00000 0.11204 76 3PY 0.00000 0.10121 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.11371 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00058 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00286 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00056 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 H 1S 0.00000 0.00000 0.00000 -0.00034 -0.00012 85 2S -0.00032 0.00000 0.00010 -0.00323 -0.00107 86 7 H 1S 0.00000 0.00000 0.00000 0.00009 0.00008 87 2S 0.00018 0.00013 0.00000 0.00161 0.00139 88 8 H 1S 0.00000 -0.00032 -0.00004 -0.00253 0.00004 89 2S 0.00004 -0.00518 -0.00045 -0.00885 0.00005 90 9 H 1S -0.00004 -0.00029 -0.00017 -0.00237 -0.00020 91 2S -0.00095 -0.00351 -0.00218 -0.00844 -0.00154 92 10 H 1S 0.02010 0.00537 0.07345 0.03536 0.01420 93 2S 0.01180 0.00274 0.04376 0.00512 0.01371 94 11 H 1S 0.03870 0.00130 0.05879 0.03414 0.02688 95 2S 0.02290 0.00054 0.03529 0.00133 0.02621 76 77 78 79 80 76 3PY 0.09586 77 3PZ 0.00000 0.09648 78 4XX 0.00000 0.00000 0.00054 79 4YY 0.00000 0.00000 -0.00003 0.00130 80 4ZZ 0.00000 0.00000 0.00003 -0.00021 0.00114 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 6 H 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 85 2S 0.00041 0.00058 -0.00002 0.00000 0.00003 86 7 H 1S 0.00013 0.00000 0.00000 0.00000 0.00000 87 2S 0.00139 0.00004 0.00000 0.00000 0.00000 88 8 H 1S -0.00257 -0.00046 0.00000 0.00008 0.00000 89 2S -0.00689 -0.00133 -0.00002 0.00035 -0.00002 90 9 H 1S -0.00305 -0.00168 0.00000 0.00002 0.00000 91 2S -0.00717 -0.00509 0.00003 -0.00004 0.00018 92 10 H 1S 0.00326 0.04716 -0.00044 -0.00096 0.00338 93 2S 0.00175 0.04202 -0.00068 -0.00195 0.00319 94 11 H 1S 0.00096 0.03815 0.00043 -0.00093 0.00185 95 2S 0.00058 0.03431 0.00062 -0.00179 0.00152 81 82 83 84 85 81 4XY 0.00099 82 4XZ 0.00000 0.00188 83 4YZ 0.00000 0.00000 0.00068 84 6 H 1S 0.00000 0.00000 0.00000 0.21159 85 2S 0.00000 -0.00001 -0.00002 0.10315 0.14421 86 7 H 1S 0.00000 0.00000 0.00000 -0.00044 -0.00614 87 2S -0.00001 0.00000 0.00000 -0.00643 -0.01794 88 8 H 1S 0.00001 0.00000 0.00001 -0.00001 -0.00071 89 2S 0.00003 0.00000 0.00007 -0.00051 -0.00213 90 9 H 1S 0.00000 0.00002 0.00007 0.00000 0.00036 91 2S -0.00001 0.00008 0.00028 0.00040 0.00421 92 10 H 1S 0.00019 0.00294 0.00067 0.00000 0.00000 93 2S 0.00005 0.00070 0.00011 0.00000 0.00004 94 11 H 1S 0.00010 0.00423 0.00018 0.00000 0.00006 95 2S 0.00002 0.00095 0.00003 0.00007 0.00099 86 87 88 89 90 86 7 H 1S 0.21118 87 2S 0.10048 0.13045 88 8 H 1S 0.00000 -0.00007 0.21274 89 2S -0.00012 0.00001 0.10763 0.14763 90 9 H 1S -0.00001 -0.00073 -0.00047 -0.00724 0.21328 91 2S -0.00070 -0.00325 -0.00678 -0.01906 0.10404 92 10 H 1S 0.00000 0.00000 0.00000 0.00026 -0.00004 93 2S 0.00000 -0.00006 0.00020 0.00204 -0.00135 94 11 H 1S 0.00000 0.00000 -0.00003 -0.00116 0.00000 95 2S 0.00000 -0.00016 -0.00117 -0.00456 0.00035 91 92 93 94 95 91 2S 0.13413 92 10 H 1S -0.00133 0.21290 93 2S -0.00489 0.10371 0.13979 94 11 H 1S 0.00035 -0.00053 -0.00753 0.21280 95 2S 0.00338 -0.00771 -0.02302 0.10325 0.13483 Gross orbital populations: 1 1 1 S 1S 1.99863 2 2S 1.98871 3 2PX 1.98683 4 2PY 1.98887 5 2PZ 1.99201 6 3S 1.43283 7 3PX 0.76097 8 3PY 0.96696 9 3PZ 1.24841 10 4S 0.51013 11 4PX 0.14769 12 4PY 0.30925 13 4PZ 0.63471 14 5XX 0.01048 15 5YY -0.00387 16 5ZZ -0.02564 17 5XY 0.02911 18 5XZ 0.00892 19 5YZ 0.00628 20 2 S 1S 1.99863 21 2S 1.98879 22 2PX 1.98893 23 2PY 1.98720 24 2PZ 1.99159 25 3S 1.43298 26 3PX 0.96948 27 3PY 0.79696 28 3PZ 1.20810 29 4S 0.51340 30 4PX 0.32335 31 4PY 0.17074 32 4PZ 0.57333 33 5XX -0.00323 34 5YY 0.00713 35 5ZZ -0.02368 36 5XY 0.02690 37 5XZ 0.00880 38 5YZ 0.01248 39 3 C 1S 1.99206 40 2S 0.68485 41 2PX 0.66784 42 2PY 0.66679 43 2PZ 0.72390 44 3S 0.67465 45 3PX 0.29640 46 3PY 0.34792 47 3PZ 0.35098 48 4XX -0.00295 49 4YY 0.00366 50 4ZZ 0.00926 51 4XY 0.01018 52 4XZ 0.00615 53 4YZ 0.00407 54 4 C 1S 1.99213 55 2S 0.68407 56 2PX 0.68713 57 2PY 0.68149 58 2PZ 0.72672 59 3S 0.58978 60 3PX 0.26355 61 3PY 0.27669 62 3PZ 0.33038 63 4XX -0.00200 64 4YY -0.00089 65 4ZZ 0.00614 66 4XY 0.00975 67 4XZ 0.00631 68 4YZ 0.00638 69 5 C 1S 1.99208 70 2S 0.68378 71 2PX 0.66238 72 2PY 0.64570 73 2PZ 0.74401 74 3S 0.67175 75 3PX 0.33988 76 3PY 0.28469 77 3PZ 0.36860 78 4XX -0.00055 79 4YY -0.00337 80 4ZZ 0.00671 81 4XY 0.00809 82 4XZ 0.01316 83 4YZ 0.00486 84 6 H 1S 0.52409 85 2S 0.28424 86 7 H 1S 0.52292 87 2S 0.29296 88 8 H 1S 0.52593 89 2S 0.31481 90 9 H 1S 0.52830 91 2S 0.30047 92 10 H 1S 0.52617 93 2S 0.28680 94 11 H 1S 0.52604 95 2S 0.28902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.807032 0.111882 -0.029473 -0.069813 0.246169 0.003288 2 S 0.111882 15.783158 0.255990 -0.076148 -0.042234 -0.048523 3 C -0.029473 0.255990 5.253962 0.353717 -0.056371 0.365670 4 C -0.069813 -0.076148 0.353717 5.091391 0.346537 -0.041821 5 C 0.246169 -0.042234 -0.056371 0.346537 5.263320 -0.004182 6 H 0.003288 -0.048523 0.365670 -0.041821 -0.004182 0.562096 7 H 0.005348 -0.029443 0.356796 -0.028466 0.005119 -0.030963 8 H 0.005843 0.007268 -0.027319 0.351494 -0.030668 -0.003367 9 H -0.000041 0.003227 -0.041304 0.386501 -0.038301 0.004975 10 H -0.044808 0.003852 0.004685 -0.033480 0.366540 0.000040 11 H -0.044162 0.002837 -0.000602 -0.022296 0.365830 0.001117 7 8 9 10 11 1 S 0.005348 0.005843 -0.000041 -0.044808 -0.044162 2 S -0.029443 0.007268 0.003227 0.003852 0.002837 3 C 0.356796 -0.027319 -0.041304 0.004685 -0.000602 4 C -0.028466 0.351494 0.386501 -0.033480 -0.022296 5 C 0.005119 -0.030668 -0.038301 0.366540 0.365830 6 H -0.030963 -0.003367 0.004975 0.000040 0.001117 7 H 0.542600 -0.000180 -0.004691 -0.000065 -0.000170 8 H -0.000180 0.575633 -0.033547 0.002504 -0.006923 9 H -0.004691 -0.033547 0.555481 -0.007610 0.004079 10 H -0.000065 0.002504 -0.007610 0.560098 -0.038788 11 H -0.000170 -0.006923 0.004079 -0.038788 0.554131 Mulliken atomic charges: 1 1 S 0.008734 2 S 0.028134 3 C -0.435751 4 C -0.257615 5 C -0.421760 6 H 0.191669 7 H 0.184116 8 H 0.159261 9 H 0.171230 10 H 0.187033 11 H 0.184947 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.008734 2 S 0.028134 3 C -0.059965 4 C 0.072877 5 C -0.049779 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.090551 2 S -0.100575 3 C 0.143615 4 C 0.050425 5 C 0.133334 6 H -0.032973 7 H 0.003868 8 H -0.026566 9 H -0.019485 10 H -0.037433 11 H -0.023660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.090551 2 S -0.100575 3 C 0.114510 4 C 0.004374 5 C 0.072241 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.1003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9713 Y= 2.4253 Z= 0.2358 Tot= 3.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9355 YY= -44.3349 ZZ= -46.4759 XY= -0.5394 XZ= -0.2913 YZ= 0.7135 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9799 YY= 0.5805 ZZ= -1.5605 XY= -0.5394 XZ= -0.2913 YZ= 0.7135 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0702 YYY= 8.3820 ZZZ= 0.5595 XYY= -2.6052 XXY= -0.1675 XXZ= -0.2984 XZZ= 2.9150 YZZ= 2.6795 YYZ= 0.4955 XYZ= -0.4386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.2987 YYYY= -363.7059 ZZZZ= -94.4909 XXXY= -4.9990 XXXZ= 4.8284 YYYX= -2.2896 YYYZ= -1.9402 ZZZX= -3.5791 ZZZY= 2.3957 XXYY= -114.3600 XXZZ= -76.9369 YYZZ= -79.1365 XXYZ= 1.4543 YYXZ= 1.4055 ZZXY= 0.3273 N-N= 2.930142352631D+02 E-N=-2.751097653771D+03 KE= 9.105914475145D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -88.88806 120.97854 2 (A)--O -88.88533 120.97856 3 (A)--O -10.22899 15.88504 4 (A)--O -10.22753 15.88558 5 (A)--O -10.21203 15.88529 6 (A)--O -7.95002 18.49843 7 (A)--O -7.94731 18.49863 8 (A)--O -5.91558 17.50702 9 (A)--O -5.91304 17.50612 10 (A)--O -5.91168 17.50859 11 (A)--O -5.90887 17.50974 12 (A)--O -5.90353 17.52645 13 (A)--O -5.90074 17.52641 14 (A)--O -0.85047 1.60172 15 (A)--O -0.74234 1.72016 16 (A)--O -0.73914 1.90210 17 (A)--O -0.59573 1.58435 18 (A)--O -0.58786 2.09787 19 (A)--O -0.48901 0.95689 20 (A)--O -0.46941 1.13829 21 (A)--O -0.43621 1.10437 22 (A)--O -0.38333 1.39834 23 (A)--O -0.37503 1.34259 24 (A)--O -0.36506 1.47782 25 (A)--O -0.33871 1.68609 26 (A)--O -0.32068 1.90299 27 (A)--O -0.27443 1.73450 28 (A)--O -0.20556 1.95325 29 (A)--V -0.03569 2.17128 30 (A)--V 0.02534 1.69741 31 (A)--V 0.06316 1.89072 32 (A)--V 0.08214 0.99685 33 (A)--V 0.10435 0.89679 34 (A)--V 0.13579 1.02470 35 (A)--V 0.15130 1.18466 36 (A)--V 0.15202 1.13965 37 (A)--V 0.19740 1.01184 38 (A)--V 0.20594 1.33685 39 (A)--V 0.22301 1.57552 40 (A)--V 0.32411 1.99608 41 (A)--V 0.35772 2.44795 42 (A)--V 0.36518 2.22705 43 (A)--V 0.38480 2.25374 44 (A)--V 0.39759 2.19546 45 (A)--V 0.41604 2.11596 46 (A)--V 0.42058 2.07394 47 (A)--V 0.45279 1.92657 48 (A)--V 0.48409 1.86930 49 (A)--V 0.52303 1.84325 50 (A)--V 0.55470 1.89515 51 (A)--V 0.57624 2.09120 52 (A)--V 0.59125 2.12728 53 (A)--V 0.61173 2.06663 54 (A)--V 0.64982 2.50447 55 (A)--V 0.67901 2.13776 56 (A)--V 0.69846 2.30063 57 (A)--V 0.74500 2.45760 58 (A)--V 0.76141 2.44487 59 (A)--V 0.83422 2.44649 60 (A)--V 0.84171 2.48989 61 (A)--V 0.84271 2.47085 62 (A)--V 0.85583 2.57686 63 (A)--V 0.88744 2.56075 64 (A)--V 0.91180 2.55092 65 (A)--V 0.91404 2.51142 66 (A)--V 0.92214 2.45885 67 (A)--V 0.93572 2.56307 68 (A)--V 0.96433 2.64571 69 (A)--V 0.99239 2.42202 70 (A)--V 1.01729 2.66441 71 (A)--V 1.10477 2.31672 72 (A)--V 1.15645 2.35175 73 (A)--V 1.19101 2.76969 74 (A)--V 1.37955 2.44231 75 (A)--V 1.47456 2.68782 76 (A)--V 1.51932 2.72010 77 (A)--V 1.64337 2.74576 78 (A)--V 1.74438 3.08104 79 (A)--V 1.86587 3.25871 80 (A)--V 1.88764 3.13280 81 (A)--V 1.95873 3.43195 82 (A)--V 2.03231 3.43240 83 (A)--V 2.06198 3.50483 84 (A)--V 2.16127 3.64870 85 (A)--V 2.17524 3.64972 86 (A)--V 2.26303 3.65531 87 (A)--V 2.32618 3.71579 88 (A)--V 2.40854 3.84514 89 (A)--V 2.53101 4.13723 90 (A)--V 2.65322 4.30061 91 (A)--V 3.85233 12.68825 92 (A)--V 3.94612 12.83866 93 (A)--V 4.11264 10.43693 94 (A)--V 4.25655 10.41617 95 (A)--V 4.46107 10.43207 Total kinetic energy from orbitals= 9.105914475145D+02 Exact polarizability: 69.023 -1.073 68.597 2.354 -0.321 45.576 Approx polarizability: 108.712 -4.734 106.994 7.060 -1.476 69.522 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020639 -0.000075623 -0.000264471 2 16 0.000076607 0.000010000 0.000210399 3 6 -0.000222593 0.000069912 0.000062753 4 6 0.000226784 -0.000046048 -0.000021933 5 6 0.000007056 0.000114812 -0.000036428 6 1 0.000077976 0.000092599 0.000013111 7 1 0.000004092 -0.000071496 -0.000047068 8 1 -0.000102632 0.000117555 -0.000040899 9 1 0.000002068 -0.000125132 0.000033276 10 1 0.000000687 -0.000110588 0.000030933 11 1 -0.000090684 0.000024009 0.000060328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264471 RMS 0.000102082 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000021( 1) -0.000076( 12) -0.000264( 23) 2 S 0.000077( 2) 0.000010( 13) 0.000210( 24) 3 C -0.000223( 3) 0.000070( 14) 0.000063( 25) 4 C 0.000227( 4) -0.000046( 15) -0.000022( 26) 5 C 0.000007( 5) 0.000115( 16) -0.000036( 27) 6 H 0.000078( 6) 0.000093( 17) 0.000013( 28) 7 H 0.000004( 7) -0.000071( 18) -0.000047( 29) 8 H -0.000103( 8) 0.000118( 19) -0.000041( 30) 9 H 0.000002( 9) -0.000125( 20) 0.000033( 31) 10 H 0.000001( 10) -0.000111( 21) 0.000031( 32) 11 H -0.000091( 11) 0.000024( 22) 0.000060( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000264471 RMS 0.000102082 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.307471564 A.U. after 9 cycles Convg = 0.6563D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88686 -88.88559 -10.23041 -10.22830 -10.21416 Alpha occ. eigenvalues -- -7.94875 -7.94757 -5.91438 -5.91325 -5.91042 Alpha occ. eigenvalues -- -5.90918 -5.90219 -5.90102 -0.85110 -0.74331 Alpha occ. eigenvalues -- -0.73975 -0.59634 -0.58892 -0.49053 -0.47071 Alpha occ. eigenvalues -- -0.43768 -0.38438 -0.37589 -0.36669 -0.33863 Alpha occ. eigenvalues -- -0.32058 -0.27387 -0.20499 Alpha virt. eigenvalues -- -0.03489 0.02532 0.06356 0.07919 0.10133 Alpha virt. eigenvalues -- 0.13510 0.14852 0.15184 0.19395 0.20371 Alpha virt. eigenvalues -- 0.22169 0.32557 0.35903 0.36659 0.38613 Alpha virt. eigenvalues -- 0.39853 0.41639 0.42133 0.45261 0.48326 Alpha virt. eigenvalues -- 0.52256 0.55435 0.57556 0.59003 0.60987 Alpha virt. eigenvalues -- 0.64812 0.67758 0.69747 0.74543 0.76073 Alpha virt. eigenvalues -- 0.83231 0.84050 0.84234 0.85339 0.88636 Alpha virt. eigenvalues -- 0.91008 0.91312 0.92173 0.93559 0.96264 Alpha virt. eigenvalues -- 0.99274 1.01730 1.10375 1.15567 1.19167 Alpha virt. eigenvalues -- 1.37886 1.47293 1.51828 1.64149 1.74294 Alpha virt. eigenvalues -- 1.86464 1.88632 1.95703 2.03102 2.06000 Alpha virt. eigenvalues -- 2.15970 2.17408 2.26222 2.32496 2.40651 Alpha virt. eigenvalues -- 2.52926 2.65163 3.85272 3.94669 4.11109 Alpha virt. eigenvalues -- 4.25575 4.45916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.809364 0.112417 -0.028269 -0.070314 0.245145 0.003179 2 S 0.112417 15.761573 0.256476 -0.074966 -0.042160 -0.047873 3 C -0.028269 0.256476 5.252939 0.353239 -0.056864 0.365355 4 C -0.070314 -0.074966 0.353239 5.095891 0.345903 -0.042496 5 C 0.245145 -0.042160 -0.056864 0.345903 5.268446 -0.004250 6 H 0.003179 -0.047873 0.365355 -0.042496 -0.004250 0.562221 7 H 0.005316 -0.029186 0.358077 -0.028436 0.005126 -0.030669 8 H 0.005964 0.007313 -0.027245 0.348641 -0.031336 -0.003293 9 H -0.000050 0.003379 -0.040821 0.386121 -0.038416 0.004988 10 H -0.044959 0.003919 0.004720 -0.033873 0.364954 0.000042 11 H -0.044291 0.002830 -0.000544 -0.022608 0.364146 0.001139 7 8 9 10 11 1 S 0.005316 0.005964 -0.000050 -0.044959 -0.044291 2 S -0.029186 0.007313 0.003379 0.003919 0.002830 3 C 0.358077 -0.027245 -0.040821 0.004720 -0.000544 4 C -0.028436 0.348641 0.386121 -0.033873 -0.022608 5 C 0.005126 -0.031336 -0.038416 0.364954 0.364146 6 H -0.030669 -0.003293 0.004988 0.000042 0.001139 7 H 0.536423 -0.000185 -0.004658 -0.000065 -0.000171 8 H -0.000185 0.586344 -0.034158 0.002644 -0.007034 9 H -0.004658 -0.034158 0.556306 -0.007727 0.004164 10 H -0.000065 0.002644 -0.007727 0.569661 -0.040339 11 H -0.000171 -0.007034 0.004164 -0.040339 0.564946 Mulliken atomic charges: 1 1 S 0.006499 2 S 0.046279 3 C -0.437063 4 C -0.257102 5 C -0.420694 6 H 0.191656 7 H 0.188428 8 H 0.152344 9 H 0.170870 10 H 0.181023 11 H 0.177761 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.006499 2 S 0.046279 3 C -0.056979 4 C 0.066112 5 C -0.061910 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.094188 2 S -0.080653 3 C 0.139637 4 C 0.054041 5 C 0.133803 6 H -0.032539 7 H 0.008193 8 H -0.033492 9 H -0.020351 10 H -0.043899 11 H -0.030552 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.094188 2 S -0.080653 3 C 0.115291 4 C 0.000199 5 C 0.059351 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.1757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6397 Y= 2.4304 Z= 0.2245 Tot= 2.9404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9946 YY= -44.3640 ZZ= -46.4893 XY= -0.5860 XZ= -0.2706 YZ= 0.7099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9547 YY= 0.5853 ZZ= -1.5400 XY= -0.5860 XZ= -0.2706 YZ= 0.7099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2808 YYY= 8.4015 ZZZ= 0.5586 XYY= -3.1895 XXY= -0.1913 XXZ= -0.3535 XZZ= 2.6097 YZZ= 2.6831 YYZ= 0.4694 XYZ= -0.4479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.8995 YYYY= -363.8024 ZZZZ= -94.5336 XXXY= -5.2853 XXXZ= 5.0039 YYYX= -2.6973 YYYZ= -1.9519 ZZZX= -3.4816 ZZZY= 2.3977 XXYY= -114.6578 XXZZ= -77.0885 YYZZ= -79.1777 XXYZ= 1.4322 YYXZ= 1.3254 ZZXY= 0.3138 N-N= 2.930142352631D+02 E-N=-2.751076797324D+03 KE= 9.105928686007D+02 Exact polarizability: 69.047 -1.045 68.594 2.344 -0.308 45.628 Approx polarizability: 108.812 -4.678 106.987 7.056 -1.453 69.607 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000371057 0.000066901 0.000124711 2 16 0.000015055 0.000298532 -0.000058356 3 6 -0.000392960 -0.000505229 -0.000094335 4 6 0.000173040 0.000138423 0.000066058 5 6 -0.000354854 -0.000200472 -0.000086911 6 1 0.000039071 0.000178133 -0.000050182 7 1 -0.000027271 -0.000169101 0.000078656 8 1 0.000065589 0.000109986 -0.000080506 9 1 -0.000080037 -0.000021421 0.000098024 10 1 0.000127319 0.000042303 -0.000083271 11 1 0.000063992 0.000061945 0.000086112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505229 RMS 0.000178131 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.310402742 A.U. after 9 cycles Convg = 0.6680D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 3.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88929 -88.88510 -10.22970 -10.22467 -10.20993 Alpha occ. eigenvalues -- -7.95132 -7.94707 -5.91683 -5.91299 -5.91285 Alpha occ. eigenvalues -- -5.90858 -5.90491 -5.90049 -0.84992 -0.74137 Alpha occ. eigenvalues -- -0.73857 -0.59535 -0.58661 -0.48763 -0.46815 Alpha occ. eigenvalues -- -0.43473 -0.38239 -0.37414 -0.36340 -0.33880 Alpha occ. eigenvalues -- -0.32071 -0.27502 -0.20612 Alpha virt. eigenvalues -- -0.03651 0.02524 0.06277 0.08476 0.10724 Alpha virt. eigenvalues -- 0.13631 0.15197 0.15473 0.20084 0.20824 Alpha virt. eigenvalues -- 0.22438 0.32219 0.35659 0.36384 0.38340 Alpha virt. eigenvalues -- 0.39663 0.41569 0.42004 0.45294 0.48490 Alpha virt. eigenvalues -- 0.52347 0.55506 0.57688 0.59238 0.61369 Alpha virt. eigenvalues -- 0.65152 0.68046 0.69944 0.74454 0.76208 Alpha virt. eigenvalues -- 0.83596 0.84159 0.84425 0.85820 0.88869 Alpha virt. eigenvalues -- 0.91253 0.91571 0.92276 0.93591 0.96610 Alpha virt. eigenvalues -- 0.99204 1.01735 1.10579 1.15722 1.19034 Alpha virt. eigenvalues -- 1.38024 1.47616 1.52034 1.64525 1.74581 Alpha virt. eigenvalues -- 1.86708 1.88893 1.96043 2.03356 2.06394 Alpha virt. eigenvalues -- 2.16282 2.17640 2.26384 2.32738 2.41058 Alpha virt. eigenvalues -- 2.53273 2.65479 3.85190 3.94555 4.11415 Alpha virt. eigenvalues -- 4.25735 4.46298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.805069 0.111068 -0.030649 -0.069321 0.247029 0.003396 2 S 0.111068 15.805217 0.255340 -0.077333 -0.042309 -0.049169 3 C -0.030649 0.255340 5.255371 0.353965 -0.055875 0.365978 4 C -0.069321 -0.077333 0.353965 5.087413 0.347105 -0.041155 5 C 0.247029 -0.042309 -0.055875 0.347105 5.258686 -0.004117 6 H 0.003396 -0.049169 0.365978 -0.041155 -0.004117 0.561966 7 H 0.005382 -0.029703 0.355452 -0.028489 0.005112 -0.031261 8 H 0.005727 0.007223 -0.027373 0.354138 -0.030011 -0.003436 9 H -0.000035 0.003083 -0.041782 0.386866 -0.038190 0.004963 10 H -0.044658 0.003790 0.004651 -0.033093 0.367995 0.000039 11 H -0.044025 0.002844 -0.000656 -0.021988 0.367358 0.001096 7 8 9 10 11 1 S 0.005382 0.005727 -0.000035 -0.044658 -0.044025 2 S -0.029703 0.007223 0.003083 0.003790 0.002844 3 C 0.355452 -0.027373 -0.041782 0.004651 -0.000656 4 C -0.028489 0.354138 0.386866 -0.033093 -0.021988 5 C 0.005112 -0.030011 -0.038190 0.367995 0.367358 6 H -0.031261 -0.003436 0.004963 0.000039 0.001096 7 H 0.548845 -0.000175 -0.004726 -0.000065 -0.000170 8 H -0.000175 0.565145 -0.032940 0.002369 -0.006809 9 H -0.004726 -0.032940 0.554650 -0.007493 0.003996 10 H -0.000065 0.002369 -0.007493 0.550724 -0.037271 11 H -0.000170 -0.006809 0.003996 -0.037271 0.543532 Mulliken atomic charges: 1 1 S 0.011017 2 S 0.009948 3 C -0.434422 4 C -0.258108 5 C -0.422785 6 H 0.191699 7 H 0.179799 8 H 0.166140 9 H 0.171607 10 H 0.193013 11 H 0.192092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.011017 2 S 0.009948 3 C -0.062924 4 C 0.079639 5 C -0.037679 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.086785 2 S -0.120630 3 C 0.147649 4 C 0.046840 5 C 0.132853 6 H -0.033392 7 H -0.000443 8 H -0.019672 9 H -0.018601 10 H -0.031026 11 H -0.016794 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.086785 2 S -0.120630 3 C 0.113814 4 C 0.008568 5 C 0.085033 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.0287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3028 Y= 2.4201 Z= 0.2471 Tot= 3.3497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8803 YY= -44.3067 ZZ= -46.4632 XY= -0.4929 XZ= -0.3124 YZ= 0.7169 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0031 YY= 0.5767 ZZ= -1.5798 XY= -0.4929 XZ= -0.3124 YZ= 0.7169 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8587 YYY= 8.3608 ZZZ= 0.5608 XYY= -2.0214 XXY= -0.1446 XXZ= -0.2428 XZZ= 3.2194 YZZ= 2.6759 YYZ= 0.5214 XYZ= -0.4298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.7387 YYYY= -363.6183 ZZZZ= -94.4507 XXXY= -4.7129 XXXZ= 4.6492 YYYX= -1.8840 YYYZ= -1.9295 ZZZX= -3.6771 ZZZY= 2.3933 XXYY= -114.0717 XXZZ= -76.7920 YYZZ= -79.0961 XXYZ= 1.4756 YYXZ= 1.4843 ZZXY= 0.3410 N-N= 2.930142352631D+02 E-N=-2.751117573853D+03 KE= 9.105898931563D+02 Exact polarizability: 69.008 -1.097 68.603 2.365 -0.334 45.521 Approx polarizability: 108.643 -4.786 107.013 7.065 -1.500 69.441 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000071906 -0.000424507 -0.000084622 2 16 -0.000291665 0.000084815 0.000157008 3 6 0.000004274 0.000304210 -0.000091689 4 6 0.000151990 0.000128775 0.000096032 5 6 0.000412711 0.000242823 -0.000150725 6 1 0.000036060 0.000006929 -0.000086761 7 1 0.000101485 0.000078052 0.000035862 8 1 -0.000130051 -0.000230332 -0.000198351 9 1 0.000043622 -0.000010714 0.000155251 10 1 -0.000146184 -0.000071876 0.000297148 11 1 -0.000254148 -0.000108175 -0.000129153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424507 RMS 0.000181001 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.307133246 A.U. after 9 cycles Convg = 0.6913D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88813 -88.88413 -10.23150 -10.22729 -10.21483 Alpha occ. eigenvalues -- -7.95009 -7.94605 -5.91560 -5.91184 -5.91178 Alpha occ. eigenvalues -- -5.90762 -5.90361 -5.89940 -0.85142 -0.74306 Alpha occ. eigenvalues -- -0.73998 -0.59767 -0.58790 -0.49100 -0.47128 Alpha occ. eigenvalues -- -0.43721 -0.38479 -0.37689 -0.36590 -0.33929 Alpha occ. eigenvalues -- -0.32002 -0.27385 -0.20472 Alpha virt. eigenvalues -- -0.03495 0.02599 0.06288 0.07966 0.10193 Alpha virt. eigenvalues -- 0.13286 0.14869 0.14909 0.19535 0.20436 Alpha virt. eigenvalues -- 0.22089 0.32570 0.36014 0.36634 0.38558 Alpha virt. eigenvalues -- 0.39738 0.41759 0.42157 0.45314 0.48346 Alpha virt. eigenvalues -- 0.52154 0.55445 0.57366 0.58953 0.61132 Alpha virt. eigenvalues -- 0.64815 0.67832 0.69713 0.74518 0.76122 Alpha virt. eigenvalues -- 0.83205 0.83988 0.84197 0.85484 0.88656 Alpha virt. eigenvalues -- 0.91005 0.91302 0.92074 0.93399 0.96381 Alpha virt. eigenvalues -- 0.99128 1.01725 1.10396 1.15585 1.19180 Alpha virt. eigenvalues -- 1.37805 1.47307 1.51762 1.64150 1.74294 Alpha virt. eigenvalues -- 1.86408 1.88609 1.95671 2.03048 2.06094 Alpha virt. eigenvalues -- 2.15983 2.17384 2.26097 2.32412 2.40684 Alpha virt. eigenvalues -- 2.52902 2.65116 3.85287 3.94671 4.11110 Alpha virt. eigenvalues -- 4.25518 4.45897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.784670 0.112021 -0.028015 -0.069451 0.247391 0.003467 2 S 0.112021 15.782836 0.255745 -0.077295 -0.040943 -0.048377 3 C -0.028015 0.255745 5.257464 0.352322 -0.056473 0.365261 4 C -0.069451 -0.077295 0.352322 5.098593 0.345474 -0.042314 5 C 0.247391 -0.040943 -0.056473 0.345474 5.263106 -0.004230 6 H 0.003467 -0.048377 0.365261 -0.042314 -0.004230 0.564838 7 H 0.005395 -0.029523 0.354062 -0.029268 0.005257 -0.032015 8 H 0.005799 0.007385 -0.027576 0.348681 -0.030565 -0.003349 9 H -0.000085 0.003431 -0.041395 0.385616 -0.038121 0.005050 10 H -0.044476 0.003822 0.004754 -0.034008 0.366596 0.000044 11 H -0.044052 0.002839 -0.000704 -0.022292 0.366060 0.001112 7 8 9 10 11 1 S 0.005395 0.005799 -0.000085 -0.044476 -0.044052 2 S -0.029523 0.007385 0.003431 0.003822 0.002839 3 C 0.354062 -0.027576 -0.041395 0.004754 -0.000704 4 C -0.029268 0.348681 0.385616 -0.034008 -0.022292 5 C 0.005257 -0.030565 -0.038121 0.366596 0.366060 6 H -0.032015 -0.003349 0.005050 0.000044 0.001112 7 H 0.556478 -0.000066 -0.004826 -0.000063 -0.000177 8 H -0.000066 0.586734 -0.034516 0.002571 -0.007006 9 H -0.004826 -0.034516 0.560738 -0.007619 0.004105 10 H -0.000063 0.002571 -0.007619 0.558295 -0.038799 11 H -0.000177 -0.007006 0.004105 -0.038799 0.552917 Mulliken atomic charges: 1 1 S 0.027335 2 S 0.028058 3 C -0.435445 4 C -0.256058 5 C -0.423552 6 H 0.190512 7 H 0.174747 8 H 0.151906 9 H 0.167620 10 H 0.188882 11 H 0.185995 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.027335 2 S 0.028058 3 C -0.070186 4 C 0.063468 5 C -0.048675 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.070829 2 S -0.102515 3 C 0.144339 4 C 0.054487 5 C 0.129857 6 H -0.034881 7 H -0.005224 8 H -0.034167 9 H -0.022779 10 H -0.035912 11 H -0.022376 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.070829 2 S -0.102515 3 C 0.104234 4 C -0.002459 5 C 0.071569 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.1904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9764 Y= 2.0957 Z= 0.2373 Tot= 2.8905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9772 YY= -44.4124 ZZ= -46.4781 XY= -0.5779 XZ= -0.2865 YZ= 0.6851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9787 YY= 0.5435 ZZ= -1.5222 XY= -0.5779 XZ= -0.2865 YZ= 0.6851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0543 YYY= 6.5562 ZZZ= 0.5659 XYY= -2.5920 XXY= -0.7467 XXZ= -0.3067 XZZ= 2.9144 YZZ= 2.4049 YYZ= 0.4942 XYZ= -0.4530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.4890 YYYY= -364.5657 ZZZZ= -94.5430 XXXY= -5.2231 XXXZ= 4.7895 YYYX= -2.5678 YYYZ= -2.2087 ZZZX= -3.5491 ZZZY= 2.3567 XXYY= -114.7862 XXZZ= -76.9152 YYZZ= -79.2055 XXYZ= 1.4527 YYXZ= 1.4386 ZZXY= 0.2697 N-N= 2.930142352631D+02 E-N=-2.751073793705D+03 KE= 9.105934760130D+02 Exact polarizability: 69.050 -1.076 68.639 2.367 -0.304 45.601 Approx polarizability: 108.758 -4.733 107.113 7.091 -1.449 69.568 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000188527 -0.000068612 0.000159340 2 16 0.000126017 0.000414699 -0.000051406 3 6 -0.000448249 -0.000479010 -0.000240425 4 6 0.000302440 0.000073437 0.000271902 5 6 -0.000329971 -0.000110241 -0.000226376 6 1 0.000185964 0.000071195 0.000020181 7 1 -0.000004206 0.000145673 0.000061391 8 1 0.000164080 0.000067550 -0.000068049 9 1 -0.000084830 -0.000023318 0.000006499 10 1 0.000010580 -0.000019012 0.000143533 11 1 -0.000110352 -0.000072361 -0.000076590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479010 RMS 0.000193900 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.310739536 A.U. after 9 cycles Convg = 0.7087D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88801 -88.88657 -10.22779 -10.22650 -10.20926 Alpha occ. eigenvalues -- -7.94998 -7.94860 -5.91560 -5.91429 -5.91159 Alpha occ. eigenvalues -- -5.91015 -5.90348 -5.90211 -0.84959 -0.74166 Alpha occ. eigenvalues -- -0.73829 -0.59382 -0.58783 -0.48709 -0.46760 Alpha occ. eigenvalues -- -0.43524 -0.38188 -0.37320 -0.36424 -0.33809 Alpha occ. eigenvalues -- -0.32128 -0.27503 -0.20640 Alpha virt. eigenvalues -- -0.03646 0.02462 0.06334 0.08446 0.10657 Alpha virt. eigenvalues -- 0.13850 0.15395 0.15523 0.19962 0.20755 Alpha virt. eigenvalues -- 0.22512 0.32216 0.35552 0.36401 0.38397 Alpha virt. eigenvalues -- 0.39773 0.41457 0.41968 0.45243 0.48467 Alpha virt. eigenvalues -- 0.52455 0.55485 0.57889 0.59292 0.61218 Alpha virt. eigenvalues -- 0.65150 0.67967 0.69981 0.74478 0.76163 Alpha virt. eigenvalues -- 0.83623 0.84296 0.84371 0.85698 0.88836 Alpha virt. eigenvalues -- 0.91194 0.91645 0.92377 0.93746 0.96499 Alpha virt. eigenvalues -- 0.99351 1.01737 1.10558 1.15704 1.19022 Alpha virt. eigenvalues -- 1.38105 1.47602 1.52099 1.64525 1.74580 Alpha virt. eigenvalues -- 1.86764 1.88918 1.96074 2.03412 2.06299 Alpha virt. eigenvalues -- 2.16269 2.17664 2.26507 2.32823 2.41024 Alpha virt. eigenvalues -- 2.53298 2.65526 3.85176 3.94551 4.11415 Alpha virt. eigenvalues -- 4.25791 4.46317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.829873 0.111520 -0.030945 -0.070153 0.244733 0.003120 2 S 0.111520 15.783761 0.256099 -0.075024 -0.043505 -0.048672 3 C -0.030945 0.256099 5.250938 0.355013 -0.056240 0.366062 4 C -0.070153 -0.075024 0.355013 5.084840 0.347320 -0.041351 5 C 0.244733 -0.043505 -0.056240 0.347320 5.263970 -0.004136 6 H 0.003120 -0.048672 0.366062 -0.041351 -0.004136 0.559382 7 H 0.005299 -0.029346 0.359243 -0.027690 0.004986 -0.029925 8 H 0.005885 0.007155 -0.027056 0.354096 -0.030753 -0.003382 9 H 0.000004 0.003030 -0.041205 0.387334 -0.038478 0.004902 10 H -0.045143 0.003882 0.004621 -0.032963 0.366469 0.000036 11 H -0.044277 0.002836 -0.000503 -0.022290 0.365588 0.001121 7 8 9 10 11 1 S 0.005299 0.005885 0.000004 -0.045143 -0.044277 2 S -0.029346 0.007155 0.003030 0.003882 0.002836 3 C 0.359243 -0.027056 -0.041205 0.004621 -0.000503 4 C -0.027690 0.354096 0.387334 -0.032963 -0.022290 5 C 0.004986 -0.030753 -0.038478 0.366469 0.365588 6 H -0.029925 -0.003382 0.004902 0.000036 0.001121 7 H 0.529104 -0.000287 -0.004558 -0.000067 -0.000164 8 H -0.000287 0.564764 -0.032591 0.002439 -0.006843 9 H -0.004558 -0.032591 0.550268 -0.007601 0.004053 10 H -0.000067 0.002439 -0.007601 0.561918 -0.038783 11 H -0.000164 -0.006843 0.004053 -0.038783 0.555344 Mulliken atomic charges: 1 1 S -0.009917 2 S 0.028264 3 C -0.436028 4 C -0.259131 5 C -0.419955 6 H 0.192841 7 H 0.193405 8 H 0.166572 9 H 0.174841 10 H 0.185193 11 H 0.183916 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.009917 2 S 0.028264 3 C -0.049782 4 C 0.082281 5 C -0.050847 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.110400 2 S -0.098533 3 C 0.142971 4 C 0.046395 5 C 0.136770 6 H -0.031056 7 H 0.012895 8 H -0.019004 9 H -0.016188 10 H -0.038934 11 H -0.024916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.110400 2 S -0.098533 3 C 0.124809 4 C 0.011203 5 C 0.072920 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.0141 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9661 Y= 2.7547 Z= 0.2342 Tot= 3.3925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8946 YY= -44.2618 ZZ= -46.4742 XY= -0.5006 XZ= -0.2962 YZ= 0.7420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9823 YY= 0.6151 ZZ= -1.5973 XY= -0.5006 XZ= -0.2962 YZ= 0.7420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0855 YYY= 10.2052 ZZZ= 0.5529 XYY= -2.6180 XXY= 0.4103 XXZ= -0.2903 XZZ= 2.9155 YZZ= 2.9539 YYZ= 0.4960 XYZ= -0.4243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.1129 YYYY= -362.8959 ZZZZ= -94.4405 XXXY= -4.7756 XXXZ= 4.8664 YYYX= -2.0081 YYYZ= -1.6713 ZZZX= -3.6093 ZZZY= 2.4349 XXYY= -113.9452 XXZZ= -76.9595 YYZZ= -79.0716 XXYZ= 1.4552 YYXZ= 1.3712 ZZXY= 0.3847 N-N= 2.930142352631D+02 E-N=-2.751120547041D+03 KE= 9.105892785027D+02 Exact polarizability: 68.998 -1.067 68.567 2.341 -0.337 45.547 Approx polarizability: 108.679 -4.735 106.910 7.030 -1.502 69.478 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000245738 -0.000330466 -0.000120031 2 16 -0.000357946 -0.000031679 0.000150146 3 6 0.000070111 0.000264404 0.000057081 4 6 0.000018653 0.000198042 -0.000109451 5 6 0.000396883 0.000151398 -0.000009146 6 1 -0.000112263 0.000117246 -0.000155529 7 1 0.000076440 -0.000207196 0.000050401 8 1 -0.000237008 -0.000174705 -0.000209245 9 1 0.000048240 -0.000003023 0.000243159 10 1 -0.000046375 -0.000011365 0.000079116 11 1 -0.000102472 0.000027344 0.000023499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396883 RMS 0.000170557 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.308719996 A.U. after 10 cycles Convg = 0.4294D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.93D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88808 -88.88541 -10.22980 -10.22728 -10.21157 Alpha occ. eigenvalues -- -7.95001 -7.94741 -5.91558 -5.91313 -5.91168 Alpha occ. eigenvalues -- -5.90896 -5.90350 -5.90085 -0.85053 -0.74233 Alpha occ. eigenvalues -- -0.73921 -0.59600 -0.58777 -0.48895 -0.46952 Alpha occ. eigenvalues -- -0.43658 -0.38313 -0.37504 -0.36503 -0.33867 Alpha occ. eigenvalues -- -0.32073 -0.27445 -0.20560 Alpha virt. eigenvalues -- -0.03566 0.02526 0.06298 0.08240 0.10447 Alpha virt. eigenvalues -- 0.13464 0.15024 0.15181 0.19895 0.20575 Alpha virt. eigenvalues -- 0.22320 0.32426 0.35776 0.36524 0.38477 Alpha virt. eigenvalues -- 0.39787 0.41564 0.42055 0.45304 0.48421 Alpha virt. eigenvalues -- 0.52293 0.55461 0.57577 0.59130 0.61179 Alpha virt. eigenvalues -- 0.64987 0.67915 0.69826 0.74474 0.76153 Alpha virt. eigenvalues -- 0.83506 0.84148 0.84224 0.85549 0.88695 Alpha virt. eigenvalues -- 0.91204 0.91416 0.92206 0.93553 0.96438 Alpha virt. eigenvalues -- 0.99217 1.01707 1.10481 1.15671 1.19101 Alpha virt. eigenvalues -- 1.37919 1.47459 1.51913 1.64363 1.74428 Alpha virt. eigenvalues -- 1.86577 1.88752 1.95881 2.03225 2.06210 Alpha virt. eigenvalues -- 2.16119 2.17504 2.26270 2.32607 2.40871 Alpha virt. eigenvalues -- 2.53115 2.65328 3.85229 3.94608 4.11270 Alpha virt. eigenvalues -- 4.25617 4.46130 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.812930 0.111665 -0.029754 -0.070528 0.244812 0.003670 2 S 0.111665 15.775411 0.257039 -0.074686 -0.041860 -0.049570 3 C -0.029754 0.257039 5.256076 0.353051 -0.056636 0.363538 4 C -0.070528 -0.074686 0.353051 5.090990 0.347140 -0.042616 5 C 0.244812 -0.041860 -0.056636 0.347140 5.263053 -0.004260 6 H 0.003670 -0.049570 0.363538 -0.042616 -0.004260 0.575459 7 H 0.005398 -0.029265 0.357119 -0.028162 0.005083 -0.031789 8 H 0.005962 0.007203 -0.027807 0.350560 -0.030953 -0.003388 9 H -0.000065 0.002990 -0.040712 0.388130 -0.037698 0.004980 10 H -0.043819 0.003707 0.004615 -0.032993 0.368009 0.000041 11 H -0.044841 0.002858 -0.000530 -0.022711 0.364529 0.001154 7 8 9 10 11 1 S 0.005398 0.005962 -0.000065 -0.043819 -0.044841 2 S -0.029265 0.007203 0.002990 0.003707 0.002858 3 C 0.357119 -0.027807 -0.040712 0.004615 -0.000530 4 C -0.028162 0.350560 0.388130 -0.032993 -0.022711 5 C 0.005083 -0.030953 -0.037698 0.368009 0.364529 6 H -0.031789 -0.003388 0.004980 0.000041 0.001154 7 H 0.541360 -0.000156 -0.004671 -0.000062 -0.000174 8 H -0.000156 0.580538 -0.033054 0.002468 -0.007041 9 H -0.004671 -0.033054 0.543999 -0.007418 0.004064 10 H -0.000062 0.002468 -0.007418 0.549713 -0.038553 11 H -0.000174 -0.007041 0.004064 -0.038553 0.562447 Mulliken atomic charges: 1 1 S 0.004569 2 S 0.034508 3 C -0.435999 4 C -0.258175 5 C -0.421219 6 H 0.182782 7 H 0.185319 8 H 0.155669 9 H 0.179456 10 H 0.194292 11 H 0.178798 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.004569 2 S 0.034508 3 C -0.067898 4 C 0.076949 5 C -0.048128 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.095006 2 S -0.094375 3 C 0.144910 4 C 0.049217 5 C 0.133777 6 H -0.040761 7 H 0.004168 8 H -0.029018 9 H -0.013324 10 H -0.031232 11 H -0.028356 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.095006 2 S -0.094375 3 C 0.108317 4 C 0.006875 5 C 0.074189 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.1029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9598 Y= 2.4268 Z= 0.0169 Tot= 3.1194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8985 YY= -44.3684 ZZ= -46.4829 XY= -0.5335 XZ= -0.3551 YZ= 0.6470 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0181 YY= 0.5482 ZZ= -1.5663 XY= -0.5335 XZ= -0.3551 YZ= 0.6470 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9427 YYY= 8.4234 ZZZ= -0.0289 XYY= -2.6289 XXY= -0.2018 XXZ= -0.7448 XZZ= 2.9720 YZZ= 2.6664 YYZ= 0.1021 XYZ= -0.4388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.1150 YYYY= -363.9487 ZZZZ= -94.5976 XXXY= -5.0472 XXXZ= 4.4247 YYYX= -2.3259 YYYZ= -2.2087 ZZZX= -3.7384 ZZZY= 2.0873 XXYY= -114.4070 XXZZ= -76.7774 YYZZ= -79.1912 XXYZ= 1.4114 YYXZ= 1.2704 ZZXY= 0.4110 N-N= 2.930142352631D+02 E-N=-2.751095295453D+03 KE= 9.105914701057D+02 Exact polarizability: 69.012 -1.059 68.613 2.407 -0.293 45.581 Approx polarizability: 108.704 -4.714 107.023 7.136 -1.438 69.541 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000223792 -0.000066394 0.000252663 2 16 -0.000187602 0.000164185 0.000241309 3 6 -0.000316673 -0.000215775 -0.000350115 4 6 0.000081621 0.000124918 -0.000141852 5 6 0.000119758 0.000049059 -0.000356880 6 1 0.000144414 0.000125576 0.000154796 7 1 0.000055888 -0.000049286 -0.000075754 8 1 0.000041441 0.000000230 -0.000208552 9 1 0.000008539 -0.000056524 0.000298064 10 1 -0.000169087 -0.000037852 0.000182911 11 1 -0.000002091 -0.000038136 0.000003411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356880 RMS 0.000171339 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. 95 basis functions, 212 primitive gaussians, 95 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 293.0142352631 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 95 RedAO= T NBF= 95 NBsUse= 95 1.00D-06 NBFU= 95 The nuclear repulsion energy is now 293.0142352631 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. SCF Done: E(RB+HF-LYP) = -914.309070568 A.U. after 10 cycles Convg = 0.4340D-08 -V/T = 2.0041 S**2 = 0.0000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 95 NOA= 28 NOB= 28 NVA= 67 NVB= 67 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. 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. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 61.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.88806 -88.88527 -10.22820 -10.22780 -10.21251 Alpha occ. eigenvalues -- -7.95005 -7.94723 -5.91561 -5.91297 -5.91170 Alpha occ. eigenvalues -- -5.90879 -5.90359 -5.90065 -0.85044 -0.74239 Alpha occ. eigenvalues -- -0.73907 -0.59548 -0.58798 -0.48911 -0.46932 Alpha occ. eigenvalues -- -0.43585 -0.38355 -0.37503 -0.36510 -0.33876 Alpha occ. eigenvalues -- -0.32063 -0.27441 -0.20555 Alpha virt. eigenvalues -- -0.03573 0.02540 0.06328 0.08153 0.10446 Alpha virt. eigenvalues -- 0.13644 0.15135 0.15364 0.19586 0.20627 Alpha virt. eigenvalues -- 0.22283 0.32384 0.35767 0.36506 0.38491 Alpha virt. eigenvalues -- 0.39721 0.41645 0.42068 0.45259 0.48396 Alpha virt. eigenvalues -- 0.52312 0.55479 0.57672 0.59119 0.61167 Alpha virt. eigenvalues -- 0.64977 0.67887 0.69865 0.74524 0.76129 Alpha virt. eigenvalues -- 0.83328 0.84192 0.84318 0.85606 0.88801 Alpha virt. eigenvalues -- 0.91154 0.91390 0.92223 0.93595 0.96431 Alpha virt. eigenvalues -- 0.99264 1.01751 1.10473 1.15619 1.19101 Alpha virt. eigenvalues -- 1.37991 1.47451 1.51949 1.64311 1.74447 Alpha virt. eigenvalues -- 1.86596 1.88775 1.95863 2.03235 2.06185 Alpha virt. eigenvalues -- 2.16134 2.17542 2.26335 2.32628 2.40836 Alpha virt. eigenvalues -- 2.53085 2.65313 3.85236 3.94614 4.11256 Alpha virt. eigenvalues -- 4.25692 4.46083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.801284 0.111999 -0.029194 -0.069086 0.247450 0.002924 2 S 0.111999 15.791069 0.254873 -0.077625 -0.042590 -0.047500 3 C -0.029194 0.254873 5.252121 0.354353 -0.056101 0.367577 4 C -0.069086 -0.077625 0.354353 5.091987 0.345935 -0.041035 5 C 0.247450 -0.042590 -0.056101 0.345935 5.263814 -0.004108 6 H 0.002924 -0.047500 0.367577 -0.041035 -0.004108 0.549064 7 H 0.005299 -0.029621 0.356479 -0.028771 0.005155 -0.030146 8 H 0.005725 0.007332 -0.026835 0.352407 -0.030385 -0.003345 9 H -0.000019 0.003477 -0.041901 0.384691 -0.038906 0.004970 10 H -0.045811 0.004000 0.004756 -0.033968 0.364933 0.000040 11 H -0.043481 0.002816 -0.000674 -0.021887 0.367038 0.001082 7 8 9 10 11 1 S 0.005299 0.005725 -0.000019 -0.045811 -0.043481 2 S -0.029621 0.007332 0.003477 0.004000 0.002816 3 C 0.356479 -0.026835 -0.041901 0.004756 -0.000674 4 C -0.028771 0.352407 0.384691 -0.033968 -0.021887 5 C 0.005155 -0.030385 -0.038906 0.364933 0.367038 6 H -0.030146 -0.003345 0.004970 0.000040 0.001082 7 H 0.543828 -0.000205 -0.004711 -0.000068 -0.000167 8 H -0.000205 0.570752 -0.034038 0.002539 -0.006807 9 H -0.004711 -0.034038 0.567206 -0.007806 0.004095 10 H -0.000068 0.002539 -0.007806 0.570675 -0.039020 11 H -0.000167 -0.006807 0.004095 -0.039020 0.545932 Mulliken atomic charges: 1 1 S 0.012910 2 S 0.021771 3 C -0.435455 4 C -0.257001 5 C -0.422235 6 H 0.200477 7 H 0.182928 8 H 0.162859 9 H 0.162943 10 H 0.179730 11 H 0.191072 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.012910 2 S 0.021771 3 C -0.052049 4 C 0.068801 5 C -0.051433 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 S -0.086052 2 S -0.106769 3 C 0.142393 4 C 0.051660 5 C 0.132883 6 H -0.025281 7 H 0.003603 8 H -0.024089 9 H -0.025697 10 H -0.043679 11 H -0.018971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 S -0.086052 2 S -0.106769 3 C 0.120715 4 C 0.001874 5 C 0.070233 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 601.1002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9825 Y= 2.4237 Z= 0.4547 Tot= 3.1641 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9732 YY= -44.3016 ZZ= -46.4714 XY= -0.5452 XZ= -0.2271 YZ= 0.7801 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9422 YY= 0.6138 ZZ= -1.5560 XY= -0.5452 XZ= -0.2271 YZ= 0.7801 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.1952 YYY= 8.3401 ZZZ= 1.1470 XYY= -2.5820 XXY= -0.1328 XXZ= 0.1487 XZZ= 2.8569 YZZ= 2.6906 YYZ= 0.8893 XYZ= -0.4380 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -370.4914 YYYY= -363.4646 ZZZZ= -94.3990 XXXY= -4.9498 XXXZ= 5.2335 YYYX= -2.2543 YYYZ= -1.6711 ZZZX= -3.4172 ZZZY= 2.7030 XXYY= -114.3143 XXZZ= -77.1014 YYZZ= -79.0870 XXYZ= 1.4971 YYXZ= 1.5416 ZZXY= 0.2437 N-N= 2.930142352631D+02 E-N=-2.751099297068D+03 KE= 9.105913200764D+02 Exact polarizability: 69.033 -1.085 68.580 2.300 -0.348 45.569 Approx polarizability: 108.725 -4.754 106.968 6.983 -1.513 69.511 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000207434 -0.000275625 -0.000212946 2 16 -0.000029926 0.000211207 -0.000146006 3 6 -0.000079772 0.000011662 0.000137962 4 6 0.000254316 0.000145366 0.000326461 5 6 -0.000076306 -0.000013352 0.000125401 6 1 -0.000067594 0.000061268 -0.000262187 7 1 0.000026554 -0.000045423 0.000192205 8 1 -0.000123433 -0.000125824 -0.000071863 9 1 -0.000046226 0.000028609 -0.000066859 10 1 0.000139920 0.000008039 0.000024256 11 1 -0.000204967 -0.000005926 -0.000046424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326461 RMS 0.000145193 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 3.0384204126D-04 Isotropic polarizability= 61.07 Bohr**3. 1 2 3 1 0.690249D+02 2 -0.107237D+01 0.685981D+02 3 0.235398D+01 -0.320185D+00 0.455737D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 1.1118931891D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 2 D= 6.4894469297D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1645275557D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.102656D+02 K= 2 block: 1 2 1 0.135919D+02 2 -0.230229D+01 0.191552D+02 K= 3 block: 1 2 3 1 -0.559888D+01 2 0.699319D+01 0.861525D+01 3 0.285025D+02 0.144631D+02 0.332893D+01 Full mass-weighted force constant matrix: Low frequencies --- -12.9784 -0.0046 -0.0045 -0.0041 8.4877 11.1747 Low frequencies --- 52.6553 258.4761 389.0012 Diagonal vibrational polarizability: 3.1691785 9.1658057 3.0619310 Diagonal vibrational hyperpolarizability: 41.8219505 71.3697825 -70.0326575 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 -- 51.9629 258.4731 389.0011 Red. masses -- 2.3678 2.1453 7.9875 Frc consts -- 0.0038 0.0844 0.7121 IR Inten -- 1.3126 1.4434 0.0481 Raman Activ -- 0.6281 0.3688 5.0096 Depolar (P) -- 0.7461 0.5959 0.7374 Depolar (U) -- 0.8546 0.7468 0.8489 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.11 0.02 -0.03 -0.06 -0.07 -0.25 0.00 2 16 0.03 -0.02 -0.07 -0.03 -0.03 0.09 0.30 0.07 0.01 3 6 -0.03 -0.03 0.03 -0.06 0.12 -0.17 -0.10 0.23 0.06 4 6 0.03 0.03 0.12 0.08 0.02 0.11 -0.19 0.13 -0.03 5 6 -0.04 -0.03 -0.22 0.00 -0.03 0.00 -0.24 0.06 -0.02 6 1 -0.09 -0.09 0.03 -0.24 0.45 -0.13 -0.13 0.47 0.09 7 1 -0.01 -0.02 0.05 -0.02 0.04 -0.52 -0.25 0.08 -0.18 8 1 0.02 -0.13 0.34 0.02 -0.10 0.38 -0.01 0.08 -0.22 9 1 0.13 0.30 0.19 0.37 0.19 0.14 -0.34 0.03 -0.05 10 1 -0.37 0.04 -0.42 -0.05 0.04 -0.05 -0.28 0.10 -0.05 11 1 0.23 -0.18 -0.47 0.04 -0.13 -0.05 -0.15 0.13 -0.08 4 5 6 A A A Frequencies -- 478.5708 515.7745 668.1623 Red. masses -- 10.4685 3.7382 5.0066 Frc consts -- 1.4126 0.5859 1.3169 IR Inten -- 0.1186 0.9765 1.7763 Raman Activ -- 14.8648 8.6235 3.9109 Depolar (P) -- 0.3938 0.2228 0.4389 Depolar (U) -- 0.5651 0.3644 0.6101 Atom AN X Y Z X Y Z X Y Z 1 16 0.32 -0.18 0.06 0.00 0.17 -0.05 -0.07 -0.02 0.01 2 16 -0.20 0.29 -0.08 0.11 -0.02 0.02 0.09 0.15 0.08 3 6 -0.14 0.06 0.05 -0.13 0.04 0.07 -0.18 -0.35 -0.18 4 6 -0.16 -0.19 0.06 -0.12 -0.23 0.06 -0.08 -0.04 -0.02 5 6 0.04 -0.14 -0.03 0.02 -0.17 -0.01 0.21 0.07 -0.04 6 1 -0.33 0.21 0.07 -0.34 0.36 0.11 -0.10 -0.23 -0.17 7 1 0.10 0.15 -0.16 0.00 -0.01 -0.35 -0.22 -0.37 -0.17 8 1 -0.09 -0.08 -0.18 -0.03 -0.11 -0.25 -0.43 0.07 0.32 9 1 -0.32 -0.35 0.03 -0.34 -0.45 0.02 0.12 0.14 0.02 10 1 -0.10 0.03 -0.15 -0.01 -0.04 -0.07 0.19 0.03 -0.03 11 1 0.26 -0.04 -0.19 0.07 -0.22 -0.05 0.16 0.12 0.00 7 8 9 A A A Frequencies -- 673.4547 833.1921 873.9070 Red. masses -- 3.3938 1.4510 1.8654 Frc consts -- 0.9069 0.5935 0.8394 IR Inten -- 3.0831 3.5854 0.7890 Raman Activ -- 15.6925 3.7039 3.4354 Depolar (P) -- 0.1389 0.1280 0.5393 Depolar (U) -- 0.2439 0.2270 0.7007 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.06 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 2 16 0.04 0.04 0.03 0.00 0.01 0.01 -0.01 0.00 -0.01 3 6 0.01 -0.11 -0.10 0.06 -0.08 -0.06 0.14 -0.11 0.03 4 6 -0.03 -0.01 -0.05 0.03 0.03 0.06 0.00 -0.08 0.05 5 6 -0.35 -0.11 0.06 -0.07 0.04 0.11 -0.09 0.14 -0.07 6 1 0.21 -0.28 -0.12 0.00 -0.03 -0.05 -0.17 0.38 0.09 7 1 -0.08 -0.08 0.18 0.03 -0.11 -0.12 0.32 -0.17 -0.55 8 1 -0.02 -0.30 0.33 -0.01 0.31 -0.27 0.05 -0.10 -0.01 9 1 0.31 0.23 0.00 -0.13 -0.36 -0.05 -0.22 0.05 0.11 10 1 -0.15 -0.17 0.18 -0.57 0.14 -0.18 0.18 0.17 0.07 11 1 -0.43 0.03 0.14 0.35 -0.20 -0.27 -0.30 0.24 0.12 10 11 12 A A A Frequencies -- 917.2985 1021.5015 1037.6244 Red. masses -- 2.0389 1.4536 2.5016 Frc consts -- 1.0108 0.8937 1.5869 IR Inten -- 5.8894 4.8213 0.2741 Raman Activ -- 2.3180 8.1016 1.8844 Depolar (P) -- 0.5065 0.7402 0.5901 Depolar (U) -- 0.6724 0.8507 0.7422 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 2 16 -0.01 0.02 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 3 6 -0.09 -0.10 0.09 -0.04 0.03 -0.10 0.16 -0.01 -0.06 4 6 0.16 0.17 -0.03 0.06 -0.02 0.11 -0.18 0.17 0.08 5 6 -0.02 -0.10 -0.04 -0.04 0.03 -0.09 0.04 -0.19 -0.04 6 1 -0.31 0.21 0.13 -0.19 -0.43 -0.14 0.20 0.09 -0.06 7 1 -0.36 -0.33 -0.25 0.07 0.19 0.26 0.20 -0.01 -0.13 8 1 0.30 0.22 -0.31 0.18 0.12 -0.27 -0.46 0.45 0.08 9 1 -0.15 0.01 -0.05 -0.15 -0.32 0.03 -0.29 0.08 0.07 10 1 0.14 -0.28 0.10 0.31 0.31 0.02 0.29 0.02 0.03 11 1 -0.21 -0.15 0.11 -0.34 -0.20 0.12 -0.16 -0.34 0.12 13 14 15 A A A Frequencies -- 1127.0367 1190.5494 1246.2453 Red. masses -- 1.0398 1.2648 1.2530 Frc consts -- 0.7782 1.0563 1.1466 IR Inten -- 1.5329 2.4930 0.9587 Raman Activ -- 4.6305 12.2137 11.9767 Depolar (P) -- 0.5732 0.7244 0.6886 Depolar (U) -- 0.7287 0.8402 0.8156 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 16 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.01 0.02 -0.09 -0.02 0.06 0.01 0.03 -0.03 4 6 -0.01 -0.03 -0.01 0.06 -0.02 -0.05 0.02 -0.04 0.11 5 6 0.00 0.02 -0.01 -0.02 0.06 -0.02 -0.01 0.03 -0.07 6 1 0.41 0.24 0.03 0.15 0.19 0.07 0.38 0.12 -0.03 7 1 -0.46 -0.26 0.00 0.45 0.26 0.01 -0.33 -0.12 0.10 8 1 0.00 -0.06 0.03 -0.43 0.36 0.13 -0.17 0.24 -0.02 9 1 0.26 -0.20 -0.08 0.24 -0.15 -0.10 -0.02 -0.29 0.05 10 1 0.15 0.47 -0.06 -0.06 -0.16 0.02 -0.06 -0.58 0.08 11 1 -0.10 -0.33 0.02 -0.20 -0.39 0.05 -0.06 0.41 0.03 16 17 18 A A A Frequencies -- 1296.0649 1311.5119 1377.7887 Red. masses -- 1.2616 1.2667 1.2501 Frc consts -- 1.2486 1.2837 1.3981 IR Inten -- 10.8308 11.2278 2.6250 Raman Activ -- 4.0760 1.9380 3.8563 Depolar (P) -- 0.6024 0.6509 0.7468 Depolar (U) -- 0.7519 0.7885 0.8550 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 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 -0.02 0.09 0.07 0.04 0.04 -0.02 0.04 4 6 -0.06 -0.02 0.00 0.05 -0.06 -0.05 -0.10 0.08 0.02 5 6 0.05 0.11 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.03 6 1 -0.14 -0.13 -0.03 -0.56 -0.29 0.03 -0.29 -0.11 0.04 7 1 -0.21 -0.12 -0.02 -0.34 -0.19 -0.04 0.12 -0.01 -0.10 8 1 0.12 -0.21 0.00 -0.50 0.32 0.19 0.16 -0.14 -0.04 9 1 -0.13 0.14 0.05 0.09 -0.01 -0.04 0.69 -0.50 -0.22 10 1 -0.22 -0.49 0.03 0.03 0.10 -0.01 0.01 -0.16 0.01 11 1 -0.22 -0.66 0.11 -0.01 0.06 -0.02 -0.01 0.10 0.00 19 20 21 A A A Frequencies -- 1491.3432 1506.3871 1527.1124 Red. masses -- 1.0896 1.0794 1.0970 Frc consts -- 1.4278 1.4431 1.5073 IR Inten -- 3.7726 2.9060 0.4636 Raman Activ -- 15.0874 13.5819 9.5737 Depolar (P) -- 0.7212 0.7478 0.5845 Depolar (U) -- 0.8380 0.8557 0.7378 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 0.04 -0.05 -0.05 0.00 0.01 0.00 0.01 -0.01 -0.01 4 6 0.00 0.01 -0.01 0.03 0.05 -0.02 -0.03 -0.04 0.02 5 6 0.01 0.00 0.00 -0.04 0.03 0.00 -0.06 0.03 0.00 6 1 -0.38 0.59 0.05 0.02 -0.06 -0.01 -0.06 0.10 0.01 7 1 -0.07 0.10 0.67 0.01 0.00 -0.05 -0.02 0.01 0.12 8 1 -0.02 -0.07 0.11 -0.04 -0.27 0.47 0.03 0.19 -0.37 9 1 -0.06 -0.10 -0.03 -0.36 -0.41 -0.11 0.27 0.32 0.09 10 1 -0.05 0.01 -0.03 0.35 -0.12 0.24 0.44 -0.16 0.31 11 1 -0.04 0.01 0.04 0.29 -0.14 -0.29 0.37 -0.18 -0.36 22 23 24 A A A Frequencies -- 3058.8487 3077.4597 3089.6079 Red. masses -- 1.0625 1.0582 1.0577 Frc consts -- 5.8574 5.9047 5.9486 IR Inten -- 18.3571 21.2896 25.1843 Raman Activ -- 101.6773 118.9254 149.1589 Depolar (P) -- 0.3736 0.1076 0.0715 Depolar (U) -- 0.5439 0.1943 0.1334 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 0.01 0.01 0.02 -0.04 -0.05 0.00 0.00 0.01 4 6 -0.04 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.01 0.00 0.00 0.01 0.00 0.00 0.06 -0.02 0.00 6 1 -0.01 0.02 -0.11 0.04 -0.09 0.75 0.00 0.01 -0.08 7 1 0.06 -0.12 0.04 -0.29 0.52 -0.15 0.01 -0.02 0.01 8 1 0.54 0.53 0.40 0.05 0.04 0.04 -0.07 -0.07 -0.06 9 1 -0.05 0.11 -0.42 -0.02 0.05 -0.18 0.01 -0.04 0.14 10 1 -0.04 0.02 0.09 -0.04 0.02 0.08 -0.28 0.15 0.56 11 1 -0.07 0.01 -0.09 -0.05 0.01 -0.06 -0.45 0.08 -0.57 25 26 27 A A A Frequencies -- 3108.6973 3136.0823 3144.4503 Red. masses -- 1.1027 1.1089 1.1096 Frc consts -- 6.2787 6.4259 6.4638 IR Inten -- 6.2825 4.3597 19.6100 Raman Activ -- 66.8590 91.8960 75.7977 Depolar (P) -- 0.6666 0.6965 0.7227 Depolar (U) -- 0.7999 0.8211 0.8390 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 -0.02 0.01 -0.03 0.05 -0.06 0.01 -0.02 0.02 4 6 -0.03 0.00 -0.08 0.00 0.00 -0.01 0.01 0.00 0.03 5 6 0.00 0.00 0.03 0.00 0.00 0.04 0.01 0.01 0.08 6 1 0.00 0.00 -0.07 0.02 -0.06 0.59 -0.01 0.02 -0.21 7 1 -0.14 0.26 -0.07 0.33 -0.59 0.16 -0.10 0.17 -0.05 8 1 0.28 0.28 0.19 0.03 0.02 0.02 -0.10 -0.10 -0.07 9 1 0.06 -0.22 0.75 0.01 -0.04 0.15 -0.03 0.09 -0.32 10 1 0.12 -0.06 -0.22 0.12 -0.06 -0.23 0.30 -0.16 -0.55 11 1 -0.09 0.02 -0.11 -0.16 0.03 -0.19 -0.38 0.07 -0.45 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Molecular mass: 105.99109 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 454.72256 466.48753 838.89699 X 0.90378 0.42761 -0.01825 Y -0.42745 0.90396 0.01199 Z 0.02162 -0.00304 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19048 0.18567 0.10325 Rotational constants (GHZ): 3.96888 3.86879 2.15133 Zero-point vibrational energy 229731.5 (Joules/Mol) 54.90715 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.76 371.88 559.69 688.56 742.08 (Kelvin) 961.34 968.95 1198.78 1257.36 1319.79 1469.71 1492.91 1621.55 1712.93 1793.07 1864.75 1886.97 1982.33 2145.71 2167.35 2197.17 4401.00 4427.77 4445.25 4472.72 4512.12 4524.16 Zero-point correction= 0.087500 (Hartree/Particle) Thermal correction to Energy= 0.093005 Thermal correction to Enthalpy= 0.093949 Thermal correction to Gibbs Free Energy= 0.057421 Sum of electronic and zero-point Energies= -914.221314 Sum of electronic and thermal Energies= -914.215809 Sum of electronic and thermal Enthalpies= -914.214865 Sum of electronic and thermal Free Energies= -914.251393 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 58.361 19.040 76.880 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.891 Rotational 0.889 2.981 26.678 Vibrational 56.584 13.078 10.310 Vibration 1 0.596 1.977 4.741 Vibration 2 0.667 1.748 1.672 Vibration 3 0.757 1.494 1.004 Vibration 4 0.835 1.298 0.714 Vibration 5 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.387558D-26 -26.411664 -60.815103 Total V=0 0.684713D+14 13.835509 31.857436 Vib (Bot) 0.598388D-39 -39.223017 -90.314334 Vib (Bot) 1 0.397751D+01 0.599611 1.380656 Vib (Bot) 2 0.752021D+00 -0.123770 -0.284991 Vib (Bot) 3 0.461848D+00 -0.335501 -0.772520 Vib (Bot) 4 0.349899D+00 -0.456057 -1.050111 Vib (Bot) 5 0.314165D+00 -0.502842 -1.157837 Vib (V=0) 0.105720D+02 1.024155 2.358205 Vib (V=0) 1 0.450881D+01 0.654062 1.506034 Vib (V=0) 2 0.140307D+01 0.147079 0.338663 Vib (V=0) 3 0.118066D+01 0.072126 0.166077 Vib (V=0) 4 0.111027D+01 0.045429 0.104603 Vib (V=0) 5 0.109051D+01 0.037629 0.086644 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.428903D+08 7.632359 17.574157 Rotational 0.151006D+06 5.178994 11.925074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000020639 -0.000075623 -0.000264471 2 16 0.000076607 0.000010000 0.000210399 3 6 -0.000222593 0.000069912 0.000062753 4 6 0.000226784 -0.000046048 -0.000021933 5 6 0.000007056 0.000114812 -0.000036428 6 1 0.000077976 0.000092599 0.000013111 7 1 0.000004092 -0.000071496 -0.000047068 8 1 -0.000102632 0.000117555 -0.000040899 9 1 0.000002068 -0.000125132 0.000033276 10 1 0.000000687 -0.000110588 0.000030933 11 1 -0.000090684 0.000024009 0.000060328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264471 RMS 0.000102082 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 S 0.000021( 1) -0.000076( 12) -0.000264( 23) 2 S 0.000077( 2) 0.000010( 13) 0.000210( 24) 3 C -0.000223( 3) 0.000070( 14) 0.000063( 25) 4 C 0.000227( 4) -0.000046( 15) -0.000022( 26) 5 C 0.000007( 5) 0.000115( 16) -0.000036( 27) 6 H 0.000078( 6) 0.000093( 17) 0.000013( 28) 7 H 0.000004( 7) -0.000071( 18) -0.000047( 29) 8 H -0.000103( 8) 0.000118( 19) -0.000041( 30) 9 H 0.000002( 9) -0.000125( 20) 0.000033( 31) 10 H 0.000001( 10) -0.000111( 21) 0.000031( 32) 11 H -0.000091( 11) 0.000024( 22) 0.000060( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000264471 RMS 0.000102082 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 --- 0.00032 0.00981 0.02271 0.04119 0.04555 Eigenvalues --- 0.05410 0.05833 0.06137 0.06792 0.07253 Eigenvalues --- 0.09428 0.10252 0.14126 0.14151 0.15209 Eigenvalues --- 0.16276 0.20622 0.29772 0.31824 0.37505 Eigenvalues --- 0.45872 0.64261 0.73772 0.75504 0.77086 Eigenvalues --- 0.82346 0.92279 Angle between quadratic step and forces= 83.54 degrees. Linear search not attempted -- first point. TrRot= -0.003622 0.012979 0.001579 -1.239103 0.004561 1.234511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.56421 0.00002 0.00000 -0.01794 -0.02907 -1.59328 Y1 -1.09857 -0.00008 0.00000 0.04433 0.07239 -1.02618 Z1 -1.79206 -0.00026 0.00000 -0.01717 -0.01773 -1.80979 X2 -1.79261 0.00008 0.00000 0.00470 0.00621 -1.78640 Y2 0.52732 0.00001 0.00000 -0.01819 -0.00508 0.52225 Z2 1.85007 0.00021 0.00000 0.01867 0.02511 1.87518 X3 1.59973 -0.00022 0.00000 0.00820 0.00804 1.60778 Y3 0.00809 0.00007 0.00000 -0.00952 -0.01406 -0.00597 Z3 2.35551 0.00006 0.00000 -0.00433 -0.00520 2.35031 X4 2.94895 0.00023 0.00000 -0.01247 -0.01131 2.93764 Y4 1.02977 -0.00005 0.00000 0.01820 0.01769 1.04746 Z4 0.00273 -0.00002 0.00000 -0.00284 -0.00117 0.00157 X5 1.69626 0.00001 0.00000 0.01327 0.00614 1.70240 Y5 0.05595 0.00011 0.00000 -0.02378 -0.00808 0.04786 Z5 -2.45374 -0.00004 0.00000 0.00520 0.00437 -2.44937 X6 1.94855 0.00008 0.00000 0.02414 0.01508 1.96363 Y6 -2.01212 0.00009 0.00000 -0.00930 -0.01657 -2.02869 Z6 2.62933 0.00001 0.00000 -0.02236 -0.03248 2.59685 X7 2.15015 0.00000 0.00000 0.01062 0.01767 2.16782 Y7 1.03279 -0.00007 0.00000 -0.02054 -0.03504 0.99775 Z7 4.06638 -0.00005 0.00000 0.00125 0.00389 4.07028 X8 4.94988 -0.00010 0.00000 0.00119 0.00011 4.94999 Y8 0.48567 0.00012 0.00000 0.06904 0.05916 0.54483 Z8 0.03439 -0.00004 0.00000 -0.00362 -0.00710 0.02729 X9 2.86018 0.00000 0.00000 -0.06568 -0.05499 2.80519 Y9 3.09534 -0.00013 0.00000 0.01574 0.01571 3.11105 Z9 0.03662 0.00003 0.00000 -0.00774 0.00303 0.03965 X10 1.62581 0.00000 0.00000 0.05926 0.05660 1.68241 Y10 1.54331 -0.00011 0.00000 -0.06171 -0.03958 1.50373 Z10 -3.88439 0.00003 0.00000 -0.03621 -0.03074 -3.91514 X11 2.70488 -0.00009 0.00000 0.00137 -0.01447 2.69041 Y11 -1.56786 0.00002 0.00000 -0.06079 -0.04653 -1.61439 Z11 -3.23759 0.00006 0.00000 0.06750 0.05803 -3.17957 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.072389 0.001800 NO RMS Displacement 0.029822 0.001200 NO Predicted change in Energy=-4.961319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6S2|PCUSER|16-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||1,2-Dithiolane||0,1|S,-0.82774358 46,-0.5813390585,-0.9483153912|S,-0.9486094064,0.2790479688,0.97901504 32|C,0.8465428406,0.0042793066,1.2464836744|C,1.5605185085,0.544931831 8,0.0014454369|C,0.8976218754,0.0296059483,-1.2984625193|H,1.031128650 3,-1.0647703381,1.3913830427|H,1.1378123813,0.5465292362,2.1518375782| H,2.6193635517,0.2570057241,0.0181992838|H,1.5135419422,1.637981656,0. 0193793552|H,0.860341137,0.816686335,-2.0555324646|H,1.4313608461,-0.8 296776982,-1.713260779||Version=x86-Win32-G03RevB.04|State=1-A|HF=-914 .3088139|RMSD=3.108e-009|RMSF=1.021e-004|Dipole=1.221218,0.1693227,0.0 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HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 23 minutes 12.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 02:20:33 2010.