Entering Gaussian System, Link 0=g09 Input=azetilo-kloruroa-b3lyp-acct.com Output=azetilo-kloruroa-b3lyp-acct.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25616.arina/Gau-25331.inp -scrdir=/scratch/pobmabej/GAUSS_25616.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 25332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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). 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA64L-G09RevB.01 12-Aug-2010 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=azetilo-kloruroa-b3lyp-acct ---------------------------------------------------------------------- #b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=cycloh exane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geom =checkpoint ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,14=-4,16=1,24=10,25=1,30=1,70=2201,72=17,74=-5,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,53=17/2; 8/6=1,10=1,108=3/1; 9/41=3,42=1,48=1/14; 6/7=3/1; 99/5=1,9=1/99; ------------------------------------------------- Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G* ------------------------------------------------- Redundant internal coordinates taken from checkpoint file: azetilo-kloruroa-b3lyp-acct.chk Charge = 0 Multiplicity = 1 C,0,1.2561942297,-0.5393459274,0. O,0,0.2112047498,0.0090757993,0. C,0,2.6262625244,0.057452739,0. H,0,3.1709497558,-0.2858383301,-0.878568624 H,0,2.5468692835,1.1415225379,0. H,0,3.1709497558,-0.2858383301,0.878568624 Cl,0,1.316075701,-2.3740764886,0. Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256194 -0.539346 0.000000 2 8 0 0.211205 0.009076 0.000000 3 6 0 2.626263 0.057453 0.000000 4 1 0 3.170950 -0.285838 -0.878569 5 1 0 2.546869 1.141523 0.000000 6 1 0 3.170950 -0.285838 0.878569 7 17 0 1.316076 -2.374076 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.180157 0.000000 3 C 1.494408 2.415542 0.000000 4 H 2.121895 3.101443 1.089227 0.000000 5 H 2.119236 2.595720 1.086973 1.788496 0.000000 6 H 2.121895 3.101443 1.089227 1.757137 1.788496 7 Cl 1.835707 2.626815 2.762051 2.927999 3.724821 6 7 6 H 0.000000 7 Cl 2.927999 0.000000 Stoichiometry C2H3ClO Framework group CS[SG(C2HClO),X(H2)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.546825 0.000000 2 8 0 0.854519 1.360808 0.000000 3 6 0 -1.481210 0.745001 0.000000 4 1 0 -1.910865 0.265492 0.878569 5 1 0 -1.702166 1.809280 0.000000 6 1 0 -1.910865 0.265492 -0.878569 7 17 0 0.445589 -1.233981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1462397 4.8369870 3.3428961 Standard basis: Aug-CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 2 0 S 7 1.00 0.000000000000 0.1533000000D+05 0.5198089434D-03 0.2299000000D+04 0.4020256215D-02 0.5224000000D+03 0.2071282673D-01 0.1473000000D+03 0.8101055358D-01 0.4755000000D+02 0.2359629851D+00 0.1676000000D+02 0.4426534455D+00 0.6207000000D+01 0.3570644227D+00 S 6 1.00 0.000000000000 0.5224000000D+03 -0.4421150084D-04 0.1473000000D+03 -0.1225910413D-02 0.4755000000D+02 -0.1055177248D-01 0.1676000000D+02 -0.6744526326D-01 0.6207000000D+01 -0.1711986073D+00 0.6882000000D+00 0.1073298561D+01 S 1 1.00 0.000000000000 0.1752000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2384000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.7376000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.3446000000D+02 0.4116348957D-01 0.7749000000D+01 0.2577628359D+00 0.2280000000D+01 0.8024192744D+00 P 1 1.00 0.000000000000 0.7156000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.5974000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2314000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6450000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2140000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.1428000000D+01 0.1000000000D+01 F 1 1.00 0.000000000000 0.5000000000D+00 0.1000000000D+01 **** 3 0 S 7 1.00 0.000000000000 0.8236000000D+04 0.5419783203D-03 0.1235000000D+04 0.4192873817D-02 0.2808000000D+03 0.2152216205D-01 0.7927000000D+02 0.8353432195D-01 0.2559000000D+02 0.2395828457D+00 0.8997000000D+01 0.4428528419D+00 0.3319000000D+01 0.3517995618D+00 S 6 1.00 0.000000000000 0.2808000000D+03 -0.5949224937D-04 0.7927000000D+02 -0.1148158310D-02 0.2559000000D+02 -0.1001913745D-01 0.8997000000D+01 -0.6121949230D-01 0.3319000000D+01 -0.1732698541D+00 0.3643000000D+00 0.1072915192D+01 S 1 1.00 0.000000000000 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1285000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.4402000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1871000000D+02 0.3942638716D-01 0.4133000000D+01 0.2440889849D+00 0.1200000000D+01 0.8154920089D+00 P 1 1.00 0.000000000000 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1209000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3569000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3180000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1000000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7610000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.2680000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.2526000000D-01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2470000000D+00 0.1000000000D+01 **** 7 0 S 11 1.00 0.000000000000 0.4561000000D+06 0.4932294768D-04 0.6833000000D+05 0.3832079673D-03 0.1555000000D+05 0.2009478156D-02 0.4405000000D+04 0.8389501239D-02 0.1439000000D+04 0.2948439505D-01 0.5204000000D+03 0.8787599479D-01 0.2031000000D+03 0.2115897588D+00 0.8396000000D+02 0.3656115543D+00 0.3620000000D+02 0.3412463497D+00 0.1583000000D+02 0.1021625703D+00 0.6334000000D+01 0.2142499488D-02 S 9 1.00 0.000000000000 0.4405000000D+04 -0.2217479249D-05 0.1439000000D+04 -0.1711897081D-03 0.5204000000D+03 -0.1279228461D-02 0.2031000000D+03 -0.9329562653D-02 0.8396000000D+02 -0.3989100624D-01 0.3620000000D+02 -0.1055360847D+00 0.1583000000D+02 0.9362024461D-02 0.6334000000D+01 0.5105111402D+00 0.2694000000D+01 0.5731507365D+00 S 8 1.00 0.000000000000 0.1439000000D+04 0.4039492452D-05 0.2031000000D+03 0.2124817652D-03 0.8396000000D+02 0.8594844525D-03 0.3620000000D+02 0.4632481592D-02 0.1583000000D+02 0.4473434898D-03 0.6334000000D+01 -0.7384382448D-01 0.2694000000D+01 -0.3622719942D+00 0.4313000000D+00 0.1166203372D+01 S 1 1.00 0.000000000000 0.9768000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1625000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.5910000000D-01 0.1000000000D+01 P 6 1.00 0.000000000000 0.6633000000D+03 0.2472064025D-02 0.1568000000D+03 0.1975502338D-01 0.4998000000D+02 0.9099173548D-01 0.1842000000D+02 0.2631878341D+00 0.7240000000D+01 0.4490780732D+00 0.2922000000D+01 0.3601830723D+00 P 6 1.00 0.000000000000 0.1568000000D+03 0.3034278089D-04 0.4998000000D+02 -0.1224758259D-02 0.1842000000D+02 -0.6014297716D-02 0.7240000000D+01 -0.2764013227D-01 0.2922000000D+01 0.4351056122D-03 0.3818000000D+00 0.1003072725D+01 P 1 1.00 0.000000000000 0.1022000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.1301000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.4190000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1046000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3440000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1350000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.7060000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.3120000000D+00 0.1000000000D+01 **** There are 162 symmetry adapted basis functions of A' symmetry. There are 95 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 257 basis functions, 411 primitive gaussians, 299 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 148.1847546128 Hartrees. NAtoms= 7 NActive= 7 NUniq= 6 SFac= 1.36D+00 NAtFMM= 50 NAOKFM=F Big=F ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 7. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : CycloHexane, Eps= 2.016500 Eps(inf)= 2.035188 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.546825 0.000000 2 O 2 1.750 1.100 0.854519 1.360808 0.000000 3 C 3 1.925 1.100 -1.481210 0.745001 0.000000 4 H 4 1.443 1.100 -1.910865 0.265492 0.878569 5 H 5 1.443 1.100 -1.702166 1.809280 0.000000 6 H 6 1.443 1.100 -1.910865 0.265492 -0.878569 7 Cl 7 1.974 1.100 0.445589 -1.233981 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 257 RedAO= T NBF= 162 95 NBsUse= 257 1.00D-06 NBFU= 162 95 Initial guess read from the checkpoint file: azetilo-kloruroa-b3lyp-acct.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') 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") (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') (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') (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') Requested convergence on RMS density matrix=1.00D-08 within 200 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Error on total polarization charges = 0.00602 SCF Done: E(RB3LYP) = -613.551096784 A.U. after 1 cycles Convg = 0.1451D-08 -V/T = 2.0036 ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 DSYEVD returned Info= 93 IAlg= 4 N= 46 NDim= 46 NE2= 19709179 trying DSYEV. DSYEVD returned Info= 101 IAlg= 4 N= 50 NDim= 50 NE2= 19709179 trying DSYEV. Range of M.O.s used for correlation: 9 257 NBasis= 257 NAE= 20 NBE= 20 NFC= 8 NFV= 0 NROrb= 249 NOA= 12 NOB= 12 NVA= 237 NVB= 237 **** Warning!!: The largest alpha MO coefficient is 0.48532425D+02 Would need an additional 2118400000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.0165, EpsInf= 2.0352) Orbital symmetries: Occupied (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") (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') (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') (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') 12 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 12 NMult 12 CISAX will form 12 AO SS matrices at one time. Iteration 2 Dimension 18 NMult 18 Iteration 3 Dimension 24 NMult 24 Iteration 4 Dimension 30 NMult 30 Iteration 5 Dimension 34 NMult 34 Iteration 6 Dimension 36 NMult 36 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0170 0.0003 0.0000 2 0.0000 0.0000 0.0173 0.0003 0.0000 3 -0.0481 -0.1943 0.0000 0.0401 0.0064 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 -0.0014 0.0000 0.0000 2 0.0000 0.0000 -0.0049 0.0000 0.0001 3 0.0117 0.0470 0.0000 0.0023 0.0065 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 -0.8471 -0.7405 0.0000 2 0.1807 0.6028 0.0000 3 0.0000 0.0000 0.1250 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0961 -0.0954 2 0.0000 0.0000 0.0000 0.0000 -0.1010 0.0206 3 -0.0275 0.0199 -0.0551 0.1331 0.0000 0.0000 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.0001 0.0001 0.0001 3 -0.0006 -0.0091 0.0000 0.0097 0.0065 Excitation energies and oscillator strengths: Excited State 1: Singlet-A" 5.2350 eV 236.84 nm f=0.0000 =0.000 19 -> 21 -0.11871 20 -> 21 0.69404 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -613.358714759 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A" 6.1908 eV 200.27 nm f=0.0000 =0.000 19 -> 21 0.69589 20 -> 21 0.11969 Excited State 3: Singlet-A' 6.5225 eV 190.09 nm f=0.0064 =0.000 18 -> 21 0.63136 20 -> 22 -0.19098 20 -> 23 -0.23772 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64. ********************************************************************** 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') 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") (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') (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') (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 -- -101.56630 -19.17486 -10.33938 -10.21041 -9.47120 Alpha occ. eigenvalues -- -7.23328 -7.22643 -7.22526 -1.11231 -0.85361 Alpha occ. eigenvalues -- -0.77274 -0.57161 -0.50380 -0.48801 -0.48659 Alpha occ. eigenvalues -- -0.42764 -0.41155 -0.33334 -0.32969 -0.31054 Alpha virt. eigenvalues -- -0.05283 -0.01680 0.00076 0.01778 0.02041 Alpha virt. eigenvalues -- 0.02434 0.05398 0.05962 0.06749 0.06990 Alpha virt. eigenvalues -- 0.07414 0.08223 0.10337 0.10624 0.10830 Alpha virt. eigenvalues -- 0.10916 0.11737 0.13464 0.16767 0.17464 Alpha virt. eigenvalues -- 0.17527 0.19128 0.19147 0.20031 0.20411 Alpha virt. eigenvalues -- 0.24369 0.25327 0.26011 0.26227 0.26946 Alpha virt. eigenvalues -- 0.27847 0.28085 0.30526 0.30930 0.31821 Alpha virt. eigenvalues -- 0.32773 0.33697 0.33881 0.35126 0.35700 Alpha virt. eigenvalues -- 0.36415 0.37929 0.39099 0.41743 0.42652 Alpha virt. eigenvalues -- 0.43975 0.44695 0.45055 0.47835 0.51513 Alpha virt. eigenvalues -- 0.51990 0.55462 0.57699 0.58004 0.58587 Alpha virt. eigenvalues -- 0.60899 0.62081 0.65337 0.66428 0.66711 Alpha virt. eigenvalues -- 0.67957 0.69825 0.72834 0.73181 0.74016 Alpha virt. eigenvalues -- 0.74131 0.75654 0.75798 0.76884 0.78022 Alpha virt. eigenvalues -- 0.78408 0.81427 0.82422 0.82815 0.83368 Alpha virt. eigenvalues -- 0.85704 0.85746 0.87962 0.88227 0.89782 Alpha virt. eigenvalues -- 0.92641 0.95500 0.96300 0.96958 0.98889 Alpha virt. eigenvalues -- 1.01544 1.02608 1.05112 1.07601 1.08182 Alpha virt. eigenvalues -- 1.09771 1.10532 1.12025 1.12964 1.13318 Alpha virt. eigenvalues -- 1.21814 1.23361 1.25132 1.25923 1.28916 Alpha virt. eigenvalues -- 1.30998 1.32919 1.33976 1.35576 1.36939 Alpha virt. eigenvalues -- 1.40280 1.42012 1.44655 1.45576 1.47722 Alpha virt. eigenvalues -- 1.49203 1.50448 1.51036 1.54657 1.55491 Alpha virt. eigenvalues -- 1.56660 1.57444 1.64818 1.65194 1.65431 Alpha virt. eigenvalues -- 1.66769 1.70769 1.74201 1.79922 1.85632 Alpha virt. eigenvalues -- 1.88305 1.90972 1.93767 1.97140 1.99122 Alpha virt. eigenvalues -- 2.01244 2.08356 2.11235 2.16808 2.17677 Alpha virt. eigenvalues -- 2.20598 2.23139 2.26533 2.27411 2.30223 Alpha virt. eigenvalues -- 2.33619 2.35059 2.39109 2.41715 2.44767 Alpha virt. eigenvalues -- 2.46292 2.49834 2.54790 2.62741 2.64110 Alpha virt. eigenvalues -- 2.69560 2.70576 2.76210 2.76379 2.78495 Alpha virt. eigenvalues -- 2.79294 2.81080 2.85490 2.86562 2.87230 Alpha virt. eigenvalues -- 2.94186 3.00221 3.02751 3.04908 3.11151 Alpha virt. eigenvalues -- 3.15336 3.18533 3.21103 3.26961 3.28687 Alpha virt. eigenvalues -- 3.30973 3.31083 3.34677 3.44314 3.46408 Alpha virt. eigenvalues -- 3.49742 3.51965 3.52534 3.54600 3.58025 Alpha virt. eigenvalues -- 3.60072 3.62556 3.71472 3.72927 3.78013 Alpha virt. eigenvalues -- 3.80826 3.81609 3.86122 3.94883 3.96379 Alpha virt. eigenvalues -- 3.97129 4.05544 4.16889 4.22009 4.25714 Alpha virt. eigenvalues -- 4.31265 4.33468 4.40989 4.42555 4.42852 Alpha virt. eigenvalues -- 4.45948 4.57935 4.59527 4.68517 4.78512 Alpha virt. eigenvalues -- 4.78743 4.87689 4.96725 4.98742 5.06186 Alpha virt. eigenvalues -- 5.19568 5.25361 5.28577 5.31130 5.38248 Alpha virt. eigenvalues -- 5.63012 5.71708 5.75198 5.82335 6.14703 Alpha virt. eigenvalues -- 6.18528 6.26937 6.27391 6.46624 6.51496 Alpha virt. eigenvalues -- 6.73542 6.73779 6.78020 6.83747 6.96713 Alpha virt. eigenvalues -- 7.07655 7.08328 7.21601 7.27718 14.29612 Alpha virt. eigenvalues -- 15.44618 17.44843 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56630 -19.17486 -10.33938 -10.21041 -9.47120 1 1 C 1S 0.00006 0.00034 0.97708 -0.00091 -0.00011 2 2S 0.00040 0.00316 0.01295 0.00186 -0.00048 3 3S 0.00003 0.00203 0.05634 0.00089 -0.00025 4 4S 0.00527 -0.01078 0.01355 0.01399 -0.00528 5 5S 0.00403 -0.00678 -0.00781 0.00478 -0.00777 6 6PX -0.00004 0.00039 0.00098 -0.00029 0.00006 7 6PY 0.00002 0.00049 -0.00034 0.00006 0.00003 8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00069 0.00241 0.00741 -0.00204 -0.00097 10 7PY -0.00041 0.00080 0.01398 -0.00173 0.00037 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00224 -0.00815 -0.03573 -0.00784 -0.01201 13 8PY -0.00523 -0.00137 0.00462 0.00406 0.01551 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX -0.00043 0.00040 -0.00031 0.00101 0.00131 16 9PY -0.00037 -0.00064 -0.00098 -0.00020 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10D 0 -0.00003 -0.00020 -0.00227 -0.00006 0.00002 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 10D+2 -0.00004 0.00003 0.00046 0.00003 0.00001 22 10D-2 -0.00002 0.00032 0.00204 -0.00023 0.00000 23 11D 0 -0.00006 0.00188 0.00320 0.00103 -0.00014 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 11D+2 -0.00004 -0.00222 0.00007 -0.00138 -0.00038 27 11D-2 0.00040 -0.00269 0.00337 -0.00064 -0.00095 28 12D 0 -0.00078 0.00196 0.00389 -0.00002 0.00182 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 31 12D+2 -0.00189 0.00076 0.00278 0.00273 0.00666 32 12D-2 -0.00239 -0.00486 -0.01114 -0.00002 0.00520 33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 13F+1 -0.00002 0.00019 -0.00064 -0.00053 0.00000 35 13F-1 -0.00003 0.00026 -0.00089 0.00015 0.00012 36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 13F+3 0.00000 0.00054 -0.00093 0.00048 -0.00003 39 13F-3 0.00004 -0.00047 0.00098 -0.00034 -0.00003 40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 41 14F+1 -0.00009 0.00068 0.00295 -0.00107 0.00032 42 14F-1 -0.00010 -0.00011 0.00038 -0.00187 0.00010 43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000 44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 45 14F+3 0.00036 0.00266 0.00598 0.00673 -0.00055 46 14F-3 -0.00108 -0.00170 -0.00780 -0.00108 0.00176 47 2 O 1S 0.00005 0.97320 0.00019 0.00018 -0.00004 48 2S 0.00028 -0.00941 0.00321 0.00114 -0.00024 49 3S 0.00000 0.05156 0.00133 0.00006 -0.00005 50 4S -0.00019 0.01062 -0.00407 0.00378 0.00013 51 5S 0.00115 0.00528 0.00537 0.00121 -0.00276 52 6PX -0.00001 -0.00113 -0.00069 0.00002 0.00002 53 6PY 0.00000 -0.00108 -0.00060 -0.00002 0.00001 54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7PX 0.00010 -0.00020 0.00306 -0.00062 -0.00018 56 7PY 0.00000 -0.00019 0.00273 -0.00014 -0.00003 57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 8PX 0.00072 0.00317 0.02067 -0.00434 -0.00050 59 8PY 0.00085 0.00187 0.01263 0.00156 -0.00187 60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9PX 0.00015 0.00010 0.00126 -0.00152 -0.00073 62 9PY -0.00043 0.00025 0.00174 0.00030 0.00159 63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 10D 0 -0.00001 -0.00024 -0.00015 -0.00014 0.00000 65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000 67 10D+2 0.00000 0.00005 0.00009 0.00000 0.00000 68 10D-2 -0.00001 0.00037 0.00022 -0.00009 0.00001 69 11D 0 0.00010 0.00068 0.00277 0.00062 -0.00010 70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000 72 11D+2 0.00002 -0.00016 -0.00079 0.00021 -0.00001 73 11D-2 -0.00002 -0.00074 -0.00440 0.00075 0.00005 74 12D 0 0.00048 0.00181 0.00619 0.00083 -0.00082 75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 77 12D+2 0.00021 -0.00059 -0.00213 0.00158 -0.00088 78 12D-2 0.00000 -0.00182 -0.00748 0.00150 -0.00013 79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000 80 13F+1 0.00001 0.00005 -0.00012 0.00002 -0.00002 81 13F-1 0.00000 0.00002 -0.00015 0.00004 0.00001 82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000 83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000 84 13F+3 -0.00001 0.00000 -0.00023 -0.00006 0.00001 85 13F-3 0.00002 -0.00004 0.00023 0.00006 -0.00004 86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000 87 14F+1 -0.00006 -0.00059 -0.00148 -0.00034 0.00009 88 14F-1 -0.00004 -0.00044 -0.00110 -0.00037 0.00003 89 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16F+3 0.00002 257 16F-3 0.00000 0.00002 Gross orbital populations: 1 1 1 C 1S 1.96226 2 2S 0.79200 3 3S 0.20824 4 4S 0.32182 5 5S -0.01805 6 6PX 0.33763 7 6PY 0.26583 8 6PZ 0.20056 9 7PX 0.44573 10 7PY 0.42634 11 7PZ 0.36299 12 8PX -0.01510 13 8PY -0.01828 14 8PZ 0.11325 15 9PX -0.01147 16 9PY -0.00217 17 9PZ 0.00633 18 10D 0 0.00287 19 10D+1 0.00532 20 10D-1 0.00467 21 10D+2 0.01895 22 10D-2 0.01216 23 11D 0 0.00529 24 11D+1 0.02777 25 11D-1 0.02707 26 11D+2 0.08190 27 11D-2 0.03133 28 12D 0 -0.00676 29 12D+1 -0.00268 30 12D-1 -0.01447 31 12D+2 -0.02469 32 12D-2 -0.04040 33 13F 0 0.00211 34 13F+1 0.00102 35 13F-1 0.00116 36 13F+2 0.00089 37 13F-2 0.00216 38 13F+3 0.00478 39 13F-3 0.00429 40 14F 0 -0.00034 41 14F+1 0.00022 42 14F-1 0.00023 43 14F+2 0.00596 44 14F-2 0.00306 45 14F+3 0.00730 46 14F-3 0.00689 47 2 O 1S 1.95651 48 2S 0.99112 49 3S 0.25978 50 4S 0.66277 51 5S 0.07866 52 6PX 0.47108 53 6PY 0.45771 54 6PZ 0.37035 55 7PX 0.72112 56 7PY 0.70762 57 7PZ 0.60049 58 8PX 0.33631 59 8PY 0.35450 60 8PZ 0.38401 61 9PX 0.02250 62 9PY 0.01861 63 9PZ 0.01943 64 10D 0 0.00061 65 10D+1 0.00060 66 10D-1 0.00055 67 10D+2 0.00090 68 10D-2 0.00187 69 11D 0 0.00205 70 11D+1 0.00582 71 11D-1 0.00532 72 11D+2 0.00986 73 11D-2 0.00702 74 12D 0 0.00170 75 12D+1 0.00389 76 12D-1 0.00527 77 12D+2 0.01284 78 12D-2 0.00089 79 13F 0 0.00023 80 13F+1 0.00013 81 13F-1 0.00013 82 13F+2 0.00000 83 13F-2 0.00050 84 13F+3 0.00060 85 13F-3 0.00054 86 14F 0 0.00025 87 14F+1 -0.00017 88 14F-1 -0.00002 89 14F+2 0.00015 90 14F-2 0.00091 91 14F+3 0.00102 92 14F-3 0.00033 93 3 C 1S 1.96225 94 2S 0.80097 95 3S 0.19212 96 4S 0.28376 97 5S 0.00592 98 6PX 0.27756 99 6PY 0.31529 100 6PZ 0.30877 101 7PX 0.46727 102 7PY 0.53900 103 7PZ 0.53114 104 8PX 0.10750 105 8PY 0.31254 106 8PZ 0.30214 107 9PX 0.00307 108 9PY 0.00764 109 9PZ 0.00353 110 10D 0 0.00311 111 10D+1 0.00190 112 10D-1 0.00236 113 10D+2 0.00492 114 10D-2 0.00170 115 11D 0 0.01002 116 11D+1 0.00979 117 11D-1 0.00794 118 11D+2 0.01676 119 11D-2 0.01696 120 12D 0 0.00108 121 12D+1 0.00817 122 12D-1 0.01302 123 12D+2 -0.01172 124 12D-2 0.00462 125 13F 0 0.00020 126 13F+1 0.00066 127 13F-1 0.00055 128 13F+2 0.00033 129 13F-2 -0.00001 130 13F+3 0.00101 131 13F-3 0.00093 132 14F 0 -0.00098 133 14F+1 -0.00435 134 14F-1 0.00030 135 14F+2 0.00157 136 14F-2 0.00129 137 14F+3 0.00055 138 14F-3 0.00322 139 4 H 1S 0.27477 140 2S 0.42828 141 3S -0.01473 142 4S 0.00110 143 5PX 0.00219 144 5PY 0.00229 145 5PZ 0.00502 146 6PX 0.01359 147 6PY 0.00773 148 6PZ 0.00431 149 7PX -0.00303 150 7PY 0.00672 151 7PZ 0.00411 152 8D 0 0.00084 153 8D+1 0.00067 154 8D-1 0.00050 155 8D+2 0.00050 156 8D-2 0.00026 157 9D 0 0.00040 158 9D+1 -0.00039 159 9D-1 -0.00076 160 9D+2 0.00226 161 9D-2 -0.00013 162 5 H 1S 0.27778 163 2S 0.43201 164 3S 0.01265 165 4S -0.00428 166 5PX 0.00134 167 5PY 0.00691 168 5PZ 0.00118 169 6PX 0.01342 170 6PY 0.00536 171 6PZ 0.00908 172 7PX 0.00269 173 7PY 0.00105 174 7PZ 0.00218 175 8D 0 0.00018 176 8D+1 0.00004 177 8D-1 0.00084 178 8D+2 0.00055 179 8D-2 0.00108 180 9D 0 -0.00033 181 9D+1 -0.00012 182 9D-1 0.00132 183 9D+2 -0.00097 184 9D-2 0.00179 185 6 H 1S 0.27477 186 2S 0.42828 187 3S -0.01473 188 4S 0.00110 189 5PX 0.00219 190 5PY 0.00229 191 5PZ 0.00502 192 6PX 0.01359 193 6PY 0.00773 194 6PZ 0.00431 195 7PX -0.00303 196 7PY 0.00672 197 7PZ 0.00411 198 8D 0 0.00084 199 8D+1 0.00067 200 8D-1 0.00050 201 8D+2 0.00050 202 8D-2 0.00026 203 9D 0 0.00040 204 9D+1 -0.00039 205 9D-1 -0.00076 206 9D+2 0.00226 207 9D-2 -0.00013 208 7 Cl 1S 2.00014 209 2S 1.86617 210 3S 1.14298 211 4S 0.25524 212 5S 0.70478 213 6S 0.01492 214 7PX 1.95675 215 7PY 1.95111 216 7PZ 1.95619 217 8PX 0.97822 218 8PY 0.74808 219 8PZ 0.96212 220 9PX 0.42179 221 9PY 0.33315 222 9PZ 0.41016 223 10PX 0.56427 224 10PY 0.30543 225 10PZ 0.55143 226 11PX 0.02571 227 11PY 0.00810 228 11PZ 0.01819 229 12D 0 0.00163 230 12D+1 0.00010 231 12D-1 0.00111 232 12D+2 0.00418 233 12D-2 0.00188 234 13D 0 0.00419 235 13D+1 0.00055 236 13D-1 0.00524 237 13D+2 0.00922 238 13D-2 0.00657 239 14D 0 0.00083 240 14D+1 0.00079 241 14D-1 0.00188 242 14D+2 0.00264 243 14D-2 0.00192 244 15F 0 0.00020 245 15F+1 0.00008 246 15F-1 0.00067 247 15F+2 0.00029 248 15F-2 0.00008 249 15F+3 0.00090 250 15F-3 0.00091 251 16F 0 0.00045 252 16F+1 0.00013 253 16F-1 -0.00019 254 16F+2 0.00054 255 16F-2 0.00021 256 16F+3 0.00036 257 16F-3 0.00024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805086 0.400008 0.156444 0.004777 -0.003486 0.004777 2 O 0.400008 8.207014 -0.062203 -0.000059 0.005103 -0.000059 3 C 0.156444 -0.062203 5.302627 0.378502 0.363119 0.378502 4 H 0.004777 -0.000059 0.378502 0.381411 -0.019615 0.017406 5 H -0.003486 0.005103 0.363119 -0.019615 0.424560 -0.019615 6 H 0.004777 -0.000059 0.378502 0.017406 -0.019615 0.381411 7 Cl 0.178345 -0.073465 -0.000614 -0.025899 0.015686 -0.025899 7 1 C 0.178345 2 O -0.073465 3 C -0.000614 4 H -0.025899 5 H 0.015686 6 H -0.025899 7 Cl 17.154380 Mulliken atomic charges: 1 1 C 0.454049 2 O -0.476340 3 C -0.516377 4 H 0.263477 5 H 0.234248 6 H 0.263477 7 Cl -0.222534 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.454049 2 O -0.476340 3 C 0.244824 7 Cl -0.222534 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 366.2351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1624 Y= 0.3988 Z= 0.0000 Tot= 3.1875 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5303 YY= -33.0139 ZZ= -29.6402 XY= -2.9073 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1978 YY= -2.2858 ZZ= 1.0879 XY= -2.9073 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2011 YYY= -2.5834 ZZZ= 0.0000 XYY= -2.7006 XXY= 0.3776 XXZ= 0.0000 XZZ= -0.3088 YZZ= 0.9096 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.5140 YYYY= -247.8902 ZZZZ= -37.7042 XXXY= 24.3606 XXXZ= 0.0000 YYYX= 16.2231 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.0332 XXZZ= -34.1137 YYZZ= -49.2151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 9.9809 N-N= 1.481847546128D+02 E-N=-1.748599816196D+03 KE= 6.113314271208D+02 Symmetry A' KE= 5.598343934033D+02 Symmetry A" KE= 5.149703371754D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.566304 137.090858 2 O -19.174861 29.021389 3 O -10.339379 15.918995 4 O -10.210413 15.916417 5 O -9.471196 21.453935 6 O -7.233283 20.508197 7 O -7.226435 20.522720 8 O -7.225263 20.523813 9 O -1.112313 2.771437 10 O -0.853605 2.716965 11 O -0.772736 1.749542 12 O -0.571608 2.174469 13 O -0.503803 1.752396 14 O -0.488008 2.018016 15 O -0.486588 1.293007 16 O -0.427641 1.442483 17 O -0.411548 1.573366 18 O -0.333338 2.359423 19 O -0.329688 2.311420 20 O -0.310538 2.546867 21 V -0.052827 1.907296 22 V -0.016798 0.661428 23 V 0.000760 1.459397 24 V 0.017783 0.192649 25 V 0.020412 0.182117 26 V 0.024344 0.199430 27 V 0.053983 0.464448 28 V 0.059621 0.238943 29 V 0.067489 0.207541 30 V 0.069901 0.263844 31 V 0.074145 0.231283 32 V 0.082225 0.335688 33 V 0.103373 0.477764 34 V 0.106239 0.399786 35 V 0.108296 0.445147 36 V 0.109160 0.407666 37 V 0.117365 0.403733 38 V 0.134643 0.383959 39 V 0.167669 0.317422 40 V 0.174639 0.652339 41 V 0.175267 0.444529 42 V 0.191285 0.562295 43 V 0.191465 0.440197 44 V 0.200315 0.737388 45 V 0.204109 0.544032 46 V 0.243690 0.655862 47 V 0.253270 0.564315 48 V 0.260114 0.542735 49 V 0.262270 0.538915 50 V 0.269459 0.891031 51 V 0.278469 0.627460 52 V 0.280845 0.685585 53 V 0.305261 0.834421 54 V 0.309296 0.501434 55 V 0.318212 0.881325 56 V 0.327725 0.865059 57 V 0.336971 0.905591 58 V 0.338811 0.741943 59 V 0.351260 0.987039 60 V 0.356999 0.638414 61 V 0.364151 1.363953 62 V 0.379293 0.849166 63 V 0.390993 0.623337 64 V 0.417432 1.054948 65 V 0.426525 0.792180 66 V 0.439746 0.752511 67 V 0.446951 0.874714 68 V 0.450554 0.908172 69 V 0.478355 0.911634 70 V 0.515130 1.431919 71 V 0.519896 0.892285 72 V 0.554621 1.655999 73 V 0.576988 1.303962 74 V 0.580038 1.235783 75 V 0.585869 1.337975 76 V 0.608989 1.514629 77 V 0.620811 1.008917 78 V 0.653374 1.264232 79 V 0.664285 1.344036 80 V 0.667112 1.234655 81 V 0.679567 1.311108 82 V 0.698251 1.349592 83 V 0.728343 1.213837 84 V 0.731806 1.588981 85 V 0.740158 1.099788 86 V 0.741310 1.407457 87 V 0.756535 1.324111 88 V 0.757981 1.469315 89 V 0.768837 1.476755 90 V 0.780219 1.336089 91 V 0.784082 1.474480 92 V 0.814271 1.670773 93 V 0.824219 1.295948 94 V 0.828150 1.557189 95 V 0.833681 1.531412 96 V 0.857037 1.454241 97 V 0.857458 1.325365 98 V 0.879616 1.366011 99 V 0.882273 1.506654 100 V 0.897824 1.330118 101 V 0.926408 1.634739 102 V 0.955005 1.527198 103 V 0.963000 1.259029 104 V 0.969584 1.559411 105 V 0.988892 1.340888 106 V 1.015444 1.331036 107 V 1.026080 1.612208 108 V 1.051123 1.749633 109 V 1.076015 1.447914 110 V 1.081823 1.434811 111 V 1.097711 1.962848 112 V 1.105318 1.532493 113 V 1.120249 1.482452 114 V 1.129638 1.616482 115 V 1.133181 1.659424 116 V 1.218142 1.856257 117 V 1.233610 2.068335 118 V 1.251321 1.914270 119 V 1.259229 1.662380 120 V 1.289155 1.739843 121 V 1.309980 2.000394 122 V 1.329189 2.042849 123 V 1.339759 1.911986 124 V 1.355762 2.105356 125 V 1.369388 2.140123 126 V 1.402797 2.170781 127 V 1.420125 2.103778 128 V 1.446554 1.906397 129 V 1.455756 2.098543 130 V 1.477219 2.543731 131 V 1.492031 2.056718 132 V 1.504482 2.419218 133 V 1.510363 2.076604 134 V 1.546572 2.433499 135 V 1.554908 2.135216 136 V 1.566599 2.323849 137 V 1.574438 2.486434 138 V 1.648180 3.144101 139 V 1.651939 2.353664 140 V 1.654310 2.718624 141 V 1.667688 2.514387 142 V 1.707695 2.626427 143 V 1.742007 3.034701 144 V 1.799215 2.440612 145 V 1.856323 2.533007 146 V 1.883053 3.245349 147 V 1.909724 2.597130 148 V 1.937667 2.599198 149 V 1.971396 2.562675 150 V 1.991215 2.625357 151 V 2.012440 2.910003 152 V 2.083557 2.904587 153 V 2.112353 3.166119 154 V 2.168076 3.393456 155 V 2.176770 3.144458 156 V 2.205977 3.084982 157 V 2.231390 4.488022 158 V 2.265332 4.072523 159 V 2.274112 3.591807 160 V 2.302232 4.505613 161 V 2.336190 3.837429 162 V 2.350590 3.767471 163 V 2.391087 4.667853 164 V 2.417152 4.039069 165 V 2.447672 4.238866 166 V 2.462919 4.670075 167 V 2.498345 4.395042 168 V 2.547896 4.860331 169 V 2.627411 5.041474 170 V 2.641097 3.954860 171 V 2.695599 4.871602 172 V 2.705764 4.568494 173 V 2.762098 4.204639 174 V 2.763786 4.179027 175 V 2.784946 4.012102 176 V 2.792944 4.473896 177 V 2.810803 4.368317 178 V 2.854897 4.700204 179 V 2.865624 4.629772 180 V 2.872302 4.510670 181 V 2.941864 4.595991 182 V 3.002212 4.464249 183 V 3.027505 4.603023 184 V 3.049080 4.365602 185 V 3.111506 4.715920 186 V 3.153355 5.015043 187 V 3.185333 4.162833 188 V 3.211028 4.636717 189 V 3.269610 4.873860 190 V 3.286875 4.198459 191 V 3.309734 4.484502 192 V 3.310834 5.211709 193 V 3.346772 5.012377 194 V 3.443136 4.851459 195 V 3.464083 4.952573 196 V 3.497422 5.594595 197 V 3.519654 5.206238 198 V 3.525342 5.145926 199 V 3.545995 4.900362 200 V 3.580250 5.321698 201 V 3.600716 4.825658 202 V 3.625560 5.385855 203 V 3.714719 4.926178 204 V 3.729271 5.573392 205 V 3.780126 4.693096 206 V 3.808263 5.193711 207 V 3.816094 5.416783 208 V 3.861223 5.387879 209 V 3.948825 6.264412 210 V 3.963794 5.666116 211 V 3.971287 5.784923 212 V 4.055443 4.874010 213 V 4.168889 6.325478 214 V 4.220089 6.014309 215 V 4.257137 6.358162 216 V 4.312653 6.071547 217 V 4.334679 5.699155 218 V 4.409895 5.842901 219 V 4.425547 6.012829 220 V 4.428518 5.833290 221 V 4.459481 6.992687 222 V 4.579349 6.747697 223 V 4.595268 6.441465 224 V 4.685170 6.357505 225 V 4.785123 5.615499 226 V 4.787432 5.700753 227 V 4.876894 6.927519 228 V 4.967247 6.045732 229 V 4.987415 7.337401 230 V 5.061857 6.606240 231 V 5.195680 7.609393 232 V 5.253606 6.200789 233 V 5.285771 8.323496 234 V 5.311301 6.340274 235 V 5.382479 6.878643 236 V 5.630125 7.139348 237 V 5.717077 7.096626 238 V 5.751981 7.116613 239 V 5.823347 8.511591 240 V 6.147031 7.559968 241 V 6.185282 7.653466 242 V 6.269375 7.640034 243 V 6.273907 7.628502 244 V 6.466240 7.990274 245 V 6.514960 8.134310 246 V 6.735415 10.250171 247 V 6.737792 8.409377 248 V 6.780201 9.752929 249 V 6.837468 11.652258 250 V 6.967129 10.688066 251 V 7.076546 10.187225 252 V 7.083277 11.661234 253 V 7.216014 10.452008 254 V 7.277177 11.438549 255 V 14.296116 35.699696 256 V 15.446184 41.280975 257 V 17.448433 43.079193 Total kinetic energy from orbitals= 6.113314271208D+02 1\1\GINC-CND37\SP\RB3LYP TD-FC\Aug-CC-pVTZ\C2H3Cl1O1\POBMABEJ\18-Jan-2 012\0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent =cyclohexane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=re ad geom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\ \0,1\C,0,1.2561942297,-0.5393459274,0.\O,0,0.2112047498,0.0090757993,0 .\C,0,2.6262625244,0.057452739,0.\H,0,3.1709497558,-0.2858383301,-0.87 8568624\H,0,2.5468692835,1.1415225379,0.\H,0,3.1709497558,-0.285838330 1,0.878568624\Cl,0,1.316075701,-2.3740764886,0.\\Version=IA64L-G09RevB .01\State=1-A'\HF=-613.5510968\RMSD=1.451e-09\PG=CS [SG(C2H1Cl1O1),X(H 2)]\\@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 40 minutes 14.0 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 20:09:10 2012.