Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-ziklohexano-tddft.com Output=azetona-b3lyp-acct-ziklohexano-tddft.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25605.arina/Gau-24998.inp -scrdir=/scratch/pobmabej/GAUSS_25605.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 24999. 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). 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 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=azetona-b3lyp-acct-ziklohexano ---------------------------------------------------------------------- #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: azetona-b3lyp-acct-ziklohexano.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.182765 C,0,0.,-1.286355,-0.611116 C,0,0.,1.286355,-0.611116 H,0,0.,2.143067,0.057201 H,0,0.876472,1.32597,-1.261365 H,0,-0.876472,1.32597,-1.261365 H,0,0.,-2.143067,0.057201 H,0,-0.876472,-1.32597,-1.261365 H,0,0.876472,-1.32597,-1.261365 O,0,0.,0.,1.395982 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.182765 2 6 0 0.000000 -1.286355 -0.611116 3 6 0 0.000000 1.286355 -0.611116 4 1 0 0.000000 2.143067 0.057201 5 1 0 0.876472 1.325970 -1.261365 6 1 0 -0.876472 1.325970 -1.261365 7 1 0 0.000000 -2.143067 0.057201 8 1 0 -0.876472 -1.325970 -1.261365 9 1 0 0.876472 -1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511607 0.000000 3 C 1.511607 2.572710 0.000000 4 H 2.146742 3.493935 1.086556 0.000000 5 H 2.147536 2.831125 1.092061 1.781703 0.000000 6 H 2.147536 2.831125 1.092061 1.781703 1.752944 7 H 2.146742 1.086556 3.493935 4.286134 3.813271 8 H 2.147536 1.092061 2.831125 3.813271 3.178930 9 H 2.147536 1.092061 2.831125 3.813271 2.651940 10 O 1.213217 2.383936 2.383936 2.526870 3.096432 6 7 8 9 10 6 H 0.000000 7 H 3.813271 0.000000 8 H 2.651940 1.781703 0.000000 9 H 3.178930 1.781703 1.752944 0.000000 10 O 3.096432 2.526870 3.096432 3.096432 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.182765 2 6 0 0.000000 1.286355 -0.611116 3 6 0 0.000000 -1.286355 -0.611116 4 1 0 0.000000 -2.143067 0.057201 5 1 0 -0.876472 -1.325970 -1.261365 6 1 0 0.876472 -1.325970 -1.261365 7 1 0 0.000000 2.143067 0.057201 8 1 0 0.876472 1.325970 -1.261365 9 1 0 -0.876472 1.325970 -1.261365 10 8 0 0.000000 0.000000 1.395982 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1807791 8.5432951 4.9256333 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 0.8236000000D+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 **** 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 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 **** 8 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 **** 9 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 **** 10 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 **** There are 107 symmetry adapted basis functions of A1 symmetry. There are 56 symmetry adapted basis functions of A2 symmetry. There are 68 symmetry adapted basis functions of B1 symmetry. There are 91 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 322 basis functions, 450 primitive gaussians, 370 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5275111299 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+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= 10. 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 0.000000 0.182765 2 C 2 1.925 1.100 0.000000 1.286355 -0.611116 3 C 3 1.925 1.100 0.000000 -1.286355 -0.611116 4 H 4 1.443 1.100 0.000000 -2.143067 0.057201 5 H 5 1.443 1.100 -0.876472 -1.325970 -1.261365 6 H 6 1.443 1.100 0.876472 -1.325970 -1.261365 7 H 7 1.443 1.100 0.000000 2.143067 0.057201 8 H 8 1.443 1.100 0.876472 1.325970 -1.261365 9 H 9 1.443 1.100 -0.876472 1.325970 -1.261365 10 O 10 1.750 1.100 0.000000 0.000000 1.395982 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 322 RedAO= T NBF= 107 56 68 91 NBsUse= 322 1.00D-06 NBFU= 107 56 68 91 Initial guess read from the checkpoint file: azetona-b3lyp-acct-ziklohexano.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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) 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 = 0.00569 SCF Done: E(RB3LYP) = -193.238905263 A.U. after 1 cycles Convg = 0.2225D-08 -V/T = 2.0064 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 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 Range of M.O.s used for correlation: 5 322 NBasis= 322 NAE= 16 NBE= 16 NFC= 4 NFV= 0 NROrb= 318 NOA= 12 NOB= 12 NVA= 306 NVB= 306 **** Warning!!: The largest alpha MO coefficient is 0.44091798D+02 Would need an additional 6208600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.0165, EpsInf= 2.0352) Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) 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 32 NMult 32 *********************************************************************** 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 0.0000 0.0000 0.0000 2 0.0000 0.4976 0.0000 0.2476 0.0359 3 0.0000 0.0000 -0.0856 0.0073 0.0012 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 -0.1091 0.0000 0.0119 0.0365 3 0.0000 0.0000 0.0202 0.0004 0.0011 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 1.2140 2 0.3750 0.0000 0.0000 3 0.0000 0.0000 0.0000 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 -0.1310 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0688 3 -0.1209 -0.5485 -0.2157 0.0000 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 -0.0543 0.0000 0.0543 0.0362 3 0.0000 0.0000 -0.0017 0.0017 0.0012 Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 4.4618 eV 277.88 nm f=0.0000 =0.000 16 -> 17 0.69966 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -193.074935555 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B2 5.9131 eV 209.68 nm f=0.0359 =0.000 16 -> 18 0.70055 Excited State 3: Singlet-A1 6.7170 eV 184.58 nm f=0.0012 =0.000 16 -> 19 0.70132 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 LETran= 64. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12484 -10.27210 -10.17954 -10.17952 -1.05077 Alpha occ. eigenvalues -- -0.77615 -0.71653 -0.53967 -0.46796 -0.46666 Alpha occ. eigenvalues -- -0.46031 -0.40782 -0.40389 -0.38601 -0.36071 Alpha occ. eigenvalues -- -0.26071 Alpha virt. eigenvalues -- -0.02869 -0.01417 0.00910 0.01882 0.02148 Alpha virt. eigenvalues -- 0.03746 0.03796 0.04127 0.06337 0.07252 Alpha virt. eigenvalues -- 0.07648 0.08346 0.08857 0.09021 0.10086 Alpha virt. eigenvalues -- 0.10359 0.10659 0.10987 0.11558 0.13211 Alpha virt. eigenvalues -- 0.13895 0.14704 0.16955 0.18145 0.18175 Alpha virt. eigenvalues -- 0.20248 0.20607 0.20871 0.23210 0.24993 Alpha virt. eigenvalues -- 0.25037 0.26088 0.27107 0.27608 0.27727 Alpha virt. eigenvalues -- 0.27765 0.28814 0.28925 0.29891 0.31117 Alpha virt. eigenvalues -- 0.31347 0.32244 0.33032 0.33039 0.33388 Alpha virt. eigenvalues -- 0.33706 0.34744 0.35162 0.35870 0.36532 Alpha virt. eigenvalues -- 0.39976 0.40362 0.40394 0.41602 0.42512 Alpha virt. eigenvalues -- 0.43550 0.44574 0.45809 0.46648 0.49448 Alpha virt. eigenvalues -- 0.49957 0.51613 0.52564 0.53343 0.53498 Alpha virt. eigenvalues -- 0.54333 0.60880 0.62205 0.63118 0.63708 Alpha virt. eigenvalues -- 0.63943 0.66297 0.66831 0.67125 0.69165 Alpha virt. eigenvalues -- 0.69422 0.70936 0.73132 0.74086 0.74258 Alpha virt. eigenvalues -- 0.75478 0.75736 0.76494 0.76557 0.77272 Alpha virt. eigenvalues -- 0.79247 0.80119 0.81046 0.82087 0.85536 Alpha virt. eigenvalues -- 0.86600 0.86744 0.87352 0.88727 0.89139 Alpha virt. eigenvalues -- 0.92133 0.92320 0.93189 0.94875 0.95385 Alpha virt. eigenvalues -- 0.97142 0.97640 0.98756 1.00390 1.01971 Alpha virt. eigenvalues -- 1.03141 1.03771 1.07066 1.08704 1.09757 Alpha virt. eigenvalues -- 1.10152 1.11571 1.11594 1.12910 1.13917 Alpha virt. eigenvalues -- 1.16146 1.16386 1.18072 1.20110 1.23687 Alpha virt. eigenvalues -- 1.25539 1.26280 1.30402 1.30444 1.30859 Alpha virt. eigenvalues -- 1.32445 1.34748 1.35373 1.35867 1.38658 Alpha virt. eigenvalues -- 1.39978 1.41070 1.41474 1.44182 1.46314 Alpha virt. eigenvalues -- 1.47376 1.48497 1.48529 1.51138 1.51566 Alpha virt. eigenvalues -- 1.55306 1.57483 1.57797 1.57849 1.58922 Alpha virt. eigenvalues -- 1.62327 1.63457 1.65438 1.66396 1.67430 Alpha virt. eigenvalues -- 1.72225 1.72652 1.74571 1.76662 1.77064 Alpha virt. eigenvalues -- 1.79958 1.82435 1.87004 1.87292 1.94163 Alpha virt. eigenvalues -- 1.96575 1.98403 1.98640 1.98737 2.00450 Alpha virt. eigenvalues -- 2.01017 2.03569 2.08010 2.09977 2.11809 Alpha virt. eigenvalues -- 2.14964 2.18020 2.23743 2.24330 2.27437 Alpha virt. eigenvalues -- 2.35809 2.38977 2.39050 2.39687 2.41812 Alpha virt. eigenvalues -- 2.50550 2.51984 2.56861 2.65733 2.67204 Alpha virt. eigenvalues -- 2.73473 2.81672 2.82273 2.82643 2.86158 Alpha virt. eigenvalues -- 2.98581 3.03286 3.07190 3.07887 3.09854 Alpha virt. eigenvalues -- 3.12231 3.13925 3.15356 3.18891 3.22615 Alpha virt. eigenvalues -- 3.27051 3.27949 3.28306 3.29837 3.34358 Alpha virt. eigenvalues -- 3.35548 3.37194 3.37525 3.38409 3.45402 Alpha virt. eigenvalues -- 3.46491 3.52715 3.54644 3.57628 3.57767 Alpha virt. eigenvalues -- 3.61037 3.62957 3.63160 3.63466 3.65641 Alpha virt. eigenvalues -- 3.71610 3.71747 3.74686 3.75328 3.80622 Alpha virt. eigenvalues -- 3.80837 3.82248 3.84564 3.85125 3.85320 Alpha virt. eigenvalues -- 3.89698 3.93430 3.97106 4.02578 4.05365 Alpha virt. eigenvalues -- 4.09351 4.12429 4.12928 4.14103 4.20132 Alpha virt. eigenvalues -- 4.20182 4.29362 4.29594 4.32164 4.34830 Alpha virt. eigenvalues -- 4.39731 4.41863 4.44244 4.47600 4.48913 Alpha virt. eigenvalues -- 4.49351 4.50279 4.54657 4.59132 4.61831 Alpha virt. eigenvalues -- 4.64029 4.71399 4.81079 4.83176 4.85741 Alpha virt. eigenvalues -- 4.86076 4.89244 4.90462 4.97562 5.01132 Alpha virt. eigenvalues -- 5.01506 5.04752 5.05644 5.10946 5.17015 Alpha virt. eigenvalues -- 5.25412 5.26353 5.32809 5.35497 5.36104 Alpha virt. eigenvalues -- 5.38202 5.47425 5.54989 5.60974 5.62142 Alpha virt. eigenvalues -- 5.75016 5.75034 5.76622 5.76661 5.88164 Alpha virt. eigenvalues -- 5.98139 6.20285 6.28538 6.29994 6.33521 Alpha virt. eigenvalues -- 6.35489 6.37173 6.56736 6.59668 6.78008 Alpha virt. eigenvalues -- 6.83111 6.92543 7.02352 7.07729 7.14622 Alpha virt. eigenvalues -- 7.28912 7.40337 14.50028 16.14372 16.43242 Alpha virt. eigenvalues -- 18.52694 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12484 -10.27210 -10.17954 -10.17952 -1.05077 1 1 C 1S 0.00042 0.97731 -0.00181 0.00000 -0.11423 2 2S 0.00372 0.01504 0.00219 0.00000 0.24256 3 3S 0.00192 0.05671 0.00141 0.00000 0.06364 4 4S -0.01206 -0.01051 0.06151 0.00000 0.07163 5 5S -0.00781 -0.02708 0.01066 0.00000 -0.08185 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00015 0.00000 8 6PZ 0.00043 0.00057 -0.00034 0.00000 0.10492 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00498 0.00000 11 7PZ 0.00463 0.01323 0.00054 0.00000 0.07455 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03049 0.00000 14 8PZ -0.00679 -0.02508 -0.02045 0.00000 -0.06183 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00435 0.00000 17 9PZ -0.00067 -0.00058 0.00057 0.00000 -0.00094 18 10D 0 0.00065 0.00246 -0.00031 0.00000 0.01706 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00019 0.00000 21 10D+2 0.00004 -0.00125 -0.00027 0.00000 -0.00190 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00265 0.00281 0.00462 0.00000 0.00076 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00053 0.00000 26 11D+2 0.00048 0.00589 0.00409 0.00000 -0.01324 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00874 -0.02516 -0.00494 0.00000 -0.02950 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01101 0.00000 31 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13F+2 0.00119 37 13F-2 0.00085 38 13F+3 0.00063 39 13F-3 0.00095 40 14F 0 -0.00411 41 14F+1 0.00158 42 14F-1 -0.00272 43 14F+2 -0.00412 44 14F-2 0.00090 45 14F+3 -0.00124 46 14F-3 -0.00350 47 2 C 1S 1.96238 48 2S 0.80008 49 3S 0.19192 50 4S 0.34314 51 5S -0.01444 52 6PX 0.29973 53 6PY 0.29492 54 6PZ 0.30569 55 7PX 0.51732 56 7PY 0.49305 57 7PZ 0.51563 58 8PX 0.29881 59 8PY 0.18674 60 8PZ 0.27011 61 9PX 0.00823 62 9PY 0.00914 63 9PZ 0.01068 64 10D 0 0.00046 65 10D+1 0.00419 66 10D-1 0.00429 67 10D+2 0.00430 68 10D-2 0.00035 69 11D 0 0.00600 70 11D+1 0.01483 71 11D-1 0.01259 72 11D+2 0.01095 73 11D-2 0.00361 74 12D 0 0.00869 75 12D+1 0.02091 76 12D-1 -0.00448 77 12D+2 0.00325 78 12D-2 0.00557 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00075 82 13F+2 0.00149 83 13F-2 0.00032 84 13F+3 0.00015 85 13F-3 0.00043 86 14F 0 0.00019 87 14F+1 -0.00038 88 14F-1 -0.00100 89 14F+2 0.00309 90 14F-2 0.00116 91 14F+3 -0.00001 92 14F-3 -0.00262 93 3 C 1S 1.96238 94 2S 0.80008 95 3S 0.19192 96 4S 0.34314 97 5S -0.01444 98 6PX 0.29973 99 6PY 0.29492 100 6PZ 0.30569 101 7PX 0.51732 102 7PY 0.49305 103 7PZ 0.51563 104 8PX 0.29881 105 8PY 0.18674 106 8PZ 0.27011 107 9PX 0.00823 108 9PY 0.00914 109 9PZ 0.01068 110 10D 0 0.00046 111 10D+1 0.00419 112 10D-1 0.00429 113 10D+2 0.00430 114 10D-2 0.00035 115 11D 0 0.00600 116 11D+1 0.01483 117 11D-1 0.01259 118 11D+2 0.01095 119 11D-2 0.00361 120 12D 0 0.00869 121 12D+1 0.02091 122 12D-1 -0.00448 123 12D+2 0.00325 124 12D-2 0.00557 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00075 128 13F+2 0.00149 129 13F-2 0.00032 130 13F+3 0.00015 131 13F-3 0.00043 132 14F 0 0.00019 133 14F+1 -0.00038 134 14F-1 -0.00100 135 14F+2 0.00309 136 14F-2 0.00116 137 14F+3 -0.00001 138 14F-3 -0.00262 139 4 H 1S 0.27913 140 2S 0.44456 141 3S 0.04143 142 4S -0.00177 143 5PX 0.00116 144 5PY 0.00487 145 5PZ 0.00330 146 6PX 0.00910 147 6PY 0.01316 148 6PZ 0.00416 149 7PX 0.00068 150 7PY 0.01092 151 7PZ -0.00416 152 8D 0 0.00075 153 8D+1 0.00034 154 8D-1 0.00052 155 8D+2 0.00060 156 8D-2 0.00050 157 9D 0 0.00142 158 9D+1 0.00087 159 9D-1 -0.00171 160 9D+2 0.00025 161 9D-2 0.00017 162 5 H 1S 0.27634 163 2S 0.43842 164 3S 0.01601 165 4S -0.00078 166 5PX 0.00480 167 5PY 0.00118 168 5PZ 0.00330 169 6PX 0.00436 170 6PY 0.01301 171 6PZ 0.00925 172 7PX 0.00312 173 7PY -0.00139 174 7PZ 0.00238 175 8D 0 0.00059 176 8D+1 0.00053 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00063 180 9D 0 0.00060 181 9D+1 -0.00182 182 9D-1 0.00242 183 9D+2 -0.00054 184 9D-2 0.00057 185 6 H 1S 0.27634 186 2S 0.43842 187 3S 0.01601 188 4S -0.00078 189 5PX 0.00480 190 5PY 0.00118 191 5PZ 0.00330 192 6PX 0.00436 193 6PY 0.01301 194 6PZ 0.00925 195 7PX 0.00312 196 7PY -0.00139 197 7PZ 0.00238 198 8D 0 0.00059 199 8D+1 0.00053 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00063 203 9D 0 0.00060 204 9D+1 -0.00182 205 9D-1 0.00242 206 9D+2 -0.00054 207 9D-2 0.00057 208 7 H 1S 0.27913 209 2S 0.44456 210 3S 0.04143 211 4S -0.00177 212 5PX 0.00116 213 5PY 0.00487 214 5PZ 0.00330 215 6PX 0.00910 216 6PY 0.01316 217 6PZ 0.00416 218 7PX 0.00068 219 7PY 0.01092 220 7PZ -0.00416 221 8D 0 0.00075 222 8D+1 0.00034 223 8D-1 0.00052 224 8D+2 0.00060 225 8D-2 0.00050 226 9D 0 0.00142 227 9D+1 0.00087 228 9D-1 -0.00171 229 9D+2 0.00025 230 9D-2 0.00017 231 8 H 1S 0.27634 232 2S 0.43842 233 3S 0.01601 234 4S -0.00078 235 5PX 0.00480 236 5PY 0.00118 237 5PZ 0.00330 238 6PX 0.00436 239 6PY 0.01301 240 6PZ 0.00925 241 7PX 0.00312 242 7PY -0.00139 243 7PZ 0.00238 244 8D 0 0.00059 245 8D+1 0.00053 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00063 249 9D 0 0.00060 250 9D+1 -0.00182 251 9D-1 0.00242 252 9D+2 -0.00054 253 9D-2 0.00057 254 9 H 1S 0.27634 255 2S 0.43842 256 3S 0.01601 257 4S -0.00078 258 5PX 0.00480 259 5PY 0.00118 260 5PZ 0.00330 261 6PX 0.00436 262 6PY 0.01301 263 6PZ 0.00925 264 7PX 0.00312 265 7PY -0.00139 266 7PZ 0.00238 267 8D 0 0.00059 268 8D+1 0.00053 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00063 272 9D 0 0.00060 273 9D+1 -0.00182 274 9D-1 0.00242 275 9D+2 -0.00054 276 9D-2 0.00057 277 10 O 1S 1.95645 278 2S 0.98526 279 3S 0.25792 280 4S 0.69916 281 5S 0.11821 282 6PX 0.35600 283 6PY 0.52493 284 6PZ 0.41717 285 7PX 0.58118 286 7PY 0.79354 287 7PZ 0.65936 288 8PX 0.39958 289 8PY 0.51814 290 8PZ 0.24717 291 9PX 0.03058 292 9PY 0.05830 293 9PZ 0.00106 294 10D 0 0.00219 295 10D+1 0.00095 296 10D-1 0.00068 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00941 300 11D+1 0.01004 301 11D-1 0.00950 302 11D+2 0.00023 303 11D-2 0.00004 304 12D 0 0.00033 305 12D+1 0.00850 306 12D-1 0.01132 307 12D+2 0.00082 308 12D-2 0.00003 309 13F 0 0.00071 310 13F+1 0.00062 311 13F-1 0.00061 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00092 317 14F+1 0.00122 318 14F-1 0.00251 319 14F+2 0.00025 320 14F-2 0.00004 321 14F+3 0.00002 322 14F-3 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.008724 0.165820 0.165820 -0.011493 -0.002772 -0.002772 2 C 0.165820 5.230072 0.044683 -0.002765 0.003069 0.003069 3 C 0.165820 0.044683 5.230072 0.403300 0.393841 0.393841 4 H -0.011493 -0.002765 0.403300 0.430885 -0.011207 -0.011207 5 H -0.002772 0.003069 0.393841 -0.011207 0.391087 0.006191 6 H -0.002772 0.003069 0.393841 -0.011207 0.006191 0.391087 7 H -0.011493 0.403300 -0.002765 -0.002083 0.000213 0.000213 8 H -0.002772 0.393841 0.003069 0.000213 -0.000193 -0.003215 9 H -0.002772 0.393841 0.003069 0.000213 -0.003215 -0.000193 10 O 0.128924 -0.042342 -0.042342 0.014409 -0.003048 -0.003048 7 8 9 10 1 C -0.011493 -0.002772 -0.002772 0.128924 2 C 0.403300 0.393841 0.393841 -0.042342 3 C -0.002765 0.003069 0.003069 -0.042342 4 H -0.002083 0.000213 0.000213 0.014409 5 H 0.000213 -0.000193 -0.003215 -0.003048 6 H 0.000213 -0.003215 -0.000193 -0.003048 7 H 0.430885 -0.011207 -0.011207 0.014409 8 H -0.011207 0.391087 0.006191 -0.003048 9 H -0.011207 0.006191 0.391087 -0.003048 10 O 0.014409 -0.003048 -0.003048 8.602355 Mulliken atomic charges: 1 1 C 0.564787 2 C -0.592589 3 C -0.592589 4 H 0.189736 5 H 0.226035 6 H 0.226035 7 H 0.189736 8 H 0.226035 9 H 0.226035 10 O -0.663221 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.564787 2 C 0.049217 3 C 0.049217 10 O -0.663221 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.5990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4458 Tot= 3.4458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3356 YY= -23.7090 ZZ= -29.5064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5147 YY= 2.1413 ZZ= -3.6560 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.7542 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5094 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.2339 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.9252 YYYY= -198.1927 ZZZZ= -159.2966 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.4408 XXZZ= -28.2907 YYZZ= -59.3360 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195275111299D+02 E-N=-6.896659612884D+02 KE= 1.920020514879D+02 Symmetry A1 KE= 1.400759235365D+02 Symmetry A2 KE= 2.062498140293D+00 Symmetry B1 KE= 5.669483804471D+00 Symmetry B2 KE= 4.419414600664D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.124837 29.021946 2 (A1)--O -10.272098 15.919356 3 (A1)--O -10.179543 15.918987 4 (B2)--O -10.179522 15.914351 5 (A1)--O -1.050767 2.696753 6 (A1)--O -0.776146 1.501987 7 (B2)--O -0.716530 1.367382 8 (A1)--O -0.539667 1.753305 9 (B2)--O -0.467956 1.327283 10 (B1)--O -0.466659 1.048899 11 (A1)--O -0.460307 1.646693 12 (A2)--O -0.407824 1.031249 13 (A1)--O -0.403895 1.578934 14 (B2)--O -0.386009 1.213794 15 (B1)--O -0.360712 1.785843 16 (B2)--O -0.260713 2.274262 17 (B1)--V -0.028694 1.683673 18 (A1)--V -0.014170 0.228460 19 (B2)--V 0.009095 0.154754 20 (B1)--V 0.018821 0.239354 21 (A1)--V 0.021476 0.130378 22 (A1)--V 0.037464 0.190708 23 (B2)--V 0.037956 0.121329 24 (A2)--V 0.041269 0.108530 25 (A1)--V 0.063368 0.162173 26 (B1)--V 0.072520 0.195406 27 (A1)--V 0.076483 0.334582 28 (B2)--V 0.083456 0.305172 29 (A1)--V 0.088567 0.306309 30 (B2)--V 0.090209 0.182112 31 (B1)--V 0.100857 0.321326 32 (A2)--V 0.103591 0.199161 33 (A1)--V 0.106585 0.459009 34 (B2)--V 0.109874 0.251930 35 (B1)--V 0.115577 0.325125 36 (B2)--V 0.132106 0.396250 37 (A2)--V 0.138954 0.585589 38 (A1)--V 0.147038 0.502516 39 (A1)--V 0.169545 0.355300 40 (B1)--V 0.181449 0.391212 41 (B2)--V 0.181747 0.488415 42 (A1)--V 0.202479 0.635524 43 (B2)--V 0.206066 0.501867 44 (A1)--V 0.208709 0.610955 45 (A1)--V 0.232099 0.611680 46 (B1)--V 0.249935 0.553254 47 (B2)--V 0.250367 0.655103 48 (A2)--V 0.260875 0.452290 49 (A1)--V 0.271072 0.890154 50 (B2)--V 0.276079 0.584741 51 (B1)--V 0.277275 0.520469 52 (A2)--V 0.277652 0.421051 53 (B1)--V 0.288143 0.401429 54 (A1)--V 0.289254 0.599332 55 (B2)--V 0.298909 0.514717 56 (A1)--V 0.311171 0.609486 57 (B1)--V 0.313473 0.779926 58 (A2)--V 0.322437 0.435955 59 (B2)--V 0.330317 0.845450 60 (A1)--V 0.330389 0.939458 61 (A1)--V 0.333884 0.751245 62 (A2)--V 0.337062 0.840669 63 (B1)--V 0.347437 0.521372 64 (B2)--V 0.351620 0.834842 65 (A1)--V 0.358699 0.755338 66 (B2)--V 0.365318 0.665321 67 (A1)--V 0.399764 0.652775 68 (A2)--V 0.403622 0.532399 69 (B2)--V 0.403942 1.689566 70 (A1)--V 0.416018 0.952310 71 (B2)--V 0.425116 0.550113 72 (A1)--V 0.435497 0.824422 73 (B1)--V 0.445744 0.566000 74 (B2)--V 0.458086 0.623626 75 (B1)--V 0.466478 1.093129 76 (A2)--V 0.494483 0.658638 77 (A1)--V 0.499571 0.765762 78 (B2)--V 0.516134 0.847180 79 (B1)--V 0.525642 0.958091 80 (B2)--V 0.533431 0.941796 81 (A2)--V 0.534981 0.687116 82 (A1)--V 0.543333 2.096651 83 (A1)--V 0.608800 1.500523 84 (B2)--V 0.622050 1.031699 85 (A1)--V 0.631179 1.169813 86 (A2)--V 0.637084 1.017595 87 (A1)--V 0.639426 1.148383 88 (B1)--V 0.662975 0.969086 89 (B2)--V 0.668310 1.531086 90 (A1)--V 0.671253 1.245960 91 (B2)--V 0.691646 1.272420 92 (B1)--V 0.694222 1.321886 93 (A2)--V 0.709360 1.282561 94 (B1)--V 0.731323 1.049608 95 (A1)--V 0.740860 1.215486 96 (B2)--V 0.742579 1.085011 97 (A1)--V 0.754783 1.261551 98 (B1)--V 0.757365 1.137415 99 (A1)--V 0.764941 1.423149 100 (A2)--V 0.765570 1.024944 101 (B2)--V 0.772722 1.506530 102 (A2)--V 0.792468 1.118673 103 (B2)--V 0.801192 1.214762 104 (B1)--V 0.810459 1.047467 105 (A1)--V 0.820871 1.469378 106 (A1)--V 0.855361 1.224578 107 (A2)--V 0.865996 1.112063 108 (A1)--V 0.867439 1.578651 109 (B1)--V 0.873521 1.280894 110 (A2)--V 0.887273 1.282675 111 (B2)--V 0.891392 1.239134 112 (B1)--V 0.921326 1.258682 113 (A1)--V 0.923196 1.616221 114 (B2)--V 0.931894 1.247692 115 (B1)--V 0.948747 1.488616 116 (B2)--V 0.953850 1.284601 117 (A1)--V 0.971422 1.273075 118 (B1)--V 0.976399 1.342521 119 (A2)--V 0.987555 1.203754 120 (B2)--V 1.003899 1.364113 121 (A1)--V 1.019712 1.479470 122 (B2)--V 1.031413 1.409062 123 (A2)--V 1.037709 1.332501 124 (A1)--V 1.070659 1.310802 125 (B1)--V 1.087044 1.282549 126 (B2)--V 1.097570 1.367037 127 (A1)--V 1.101520 1.433229 128 (B1)--V 1.115708 1.318036 129 (B2)--V 1.115942 1.460399 130 (A2)--V 1.129095 1.360180 131 (A1)--V 1.139175 1.543490 132 (A1)--V 1.161460 1.784275 133 (B1)--V 1.163860 1.958608 134 (A2)--V 1.180717 1.413805 135 (B2)--V 1.201104 1.627597 136 (A1)--V 1.236871 1.679076 137 (B2)--V 1.255393 1.822902 138 (A2)--V 1.262805 1.520782 139 (B2)--V 1.304018 1.817061 140 (B1)--V 1.304440 1.687904 141 (A2)--V 1.308592 1.673976 142 (A1)--V 1.324454 2.106225 143 (A1)--V 1.347482 1.897622 144 (B2)--V 1.353732 1.912578 145 (B1)--V 1.358671 1.925209 146 (A1)--V 1.386579 1.941171 147 (A2)--V 1.399784 2.136088 148 (B2)--V 1.410702 2.042226 149 (A1)--V 1.414744 2.019280 150 (B1)--V 1.441817 2.019958 151 (B1)--V 1.463145 1.965611 152 (B2)--V 1.473759 2.242313 153 (A2)--V 1.484969 1.847749 154 (A1)--V 1.485289 2.306912 155 (A1)--V 1.511385 2.210211 156 (B2)--V 1.515660 2.038834 157 (A1)--V 1.553064 2.435197 158 (B2)--V 1.574830 2.253708 159 (A2)--V 1.577975 2.102922 160 (B1)--V 1.578490 2.120350 161 (B1)--V 1.589219 2.188738 162 (B2)--V 1.623268 2.138247 163 (A1)--V 1.634574 2.256825 164 (B2)--V 1.654380 2.440434 165 (A2)--V 1.663957 2.186533 166 (A1)--V 1.674301 2.657801 167 (B1)--V 1.722249 2.517924 168 (A2)--V 1.726515 2.363622 169 (B2)--V 1.745707 2.293100 170 (A1)--V 1.766620 2.421048 171 (B2)--V 1.770638 2.356139 172 (A1)--V 1.799576 2.523921 173 (B1)--V 1.824345 2.418010 174 (B2)--V 1.870038 2.698932 175 (A2)--V 1.872916 2.306298 176 (B1)--V 1.941628 2.506722 177 (A1)--V 1.965752 2.615030 178 (B1)--V 1.984033 2.410719 179 (A2)--V 1.986401 2.455170 180 (B2)--V 1.987367 2.423537 181 (B2)--V 2.004501 2.539644 182 (A1)--V 2.010174 2.599424 183 (A2)--V 2.035686 2.548970 184 (B1)--V 2.080104 2.660026 185 (A1)--V 2.099766 3.107591 186 (B2)--V 2.118087 2.874694 187 (A2)--V 2.149635 2.719962 188 (A1)--V 2.180198 3.068805 189 (B1)--V 2.237434 2.812354 190 (A1)--V 2.243301 3.100679 191 (B2)--V 2.274374 3.089010 192 (B1)--V 2.358090 3.070249 193 (A1)--V 2.389769 3.194884 194 (A2)--V 2.390503 2.967547 195 (B2)--V 2.396873 3.339676 196 (B2)--V 2.418120 3.467710 197 (A1)--V 2.505504 3.514819 198 (B2)--V 2.519837 3.833922 199 (A1)--V 2.568608 4.439971 200 (B1)--V 2.657326 3.980928 201 (A1)--V 2.672044 3.694463 202 (A2)--V 2.734730 3.360907 203 (B2)--V 2.816721 4.656888 204 (A1)--V 2.822733 4.713088 205 (B2)--V 2.826434 4.570033 206 (B1)--V 2.861583 4.662212 207 (A1)--V 2.985814 4.764404 208 (B1)--V 3.032862 4.161554 209 (A2)--V 3.071902 4.464319 210 (B2)--V 3.078869 4.454146 211 (A1)--V 3.098542 4.618373 212 (B2)--V 3.122315 4.255128 213 (A1)--V 3.139251 4.657380 214 (A2)--V 3.153556 4.410805 215 (B1)--V 3.188912 4.725407 216 (B1)--V 3.226154 4.305856 217 (B2)--V 3.270506 4.491729 218 (A2)--V 3.279489 4.201458 219 (B1)--V 3.283062 4.346708 220 (A1)--V 3.298371 4.768681 221 (B2)--V 3.343581 4.742421 222 (A1)--V 3.355483 4.622846 223 (A2)--V 3.371945 4.459136 224 (B2)--V 3.375250 4.408841 225 (B1)--V 3.384089 4.472625 226 (A2)--V 3.454016 4.714491 227 (A1)--V 3.464908 5.122446 228 (A1)--V 3.527152 5.436749 229 (B2)--V 3.546439 5.082274 230 (A1)--V 3.576278 5.150262 231 (B1)--V 3.577666 5.499873 232 (A2)--V 3.610372 4.905833 233 (A2)--V 3.629572 4.994390 234 (B2)--V 3.631596 5.029875 235 (B1)--V 3.634661 4.823155 236 (A1)--V 3.656409 4.842916 237 (B2)--V 3.716096 5.086424 238 (B1)--V 3.717466 4.627103 239 (A1)--V 3.746856 5.784882 240 (B2)--V 3.753283 5.229861 241 (A2)--V 3.806221 4.500096 242 (A1)--V 3.808374 5.294525 243 (B1)--V 3.822476 4.944161 244 (A1)--V 3.845643 5.225751 245 (B1)--V 3.851247 5.203110 246 (B2)--V 3.853197 4.999241 247 (A2)--V 3.896980 5.232648 248 (A2)--V 3.934299 4.643828 249 (A1)--V 3.971065 5.643817 250 (B1)--V 4.025784 5.454711 251 (B2)--V 4.053646 5.482832 252 (A1)--V 4.093515 5.538175 253 (B1)--V 4.124287 5.001502 254 (B2)--V 4.129282 5.457655 255 (A2)--V 4.141031 5.044405 256 (A1)--V 4.201318 6.036241 257 (B2)--V 4.201817 5.121682 258 (B1)--V 4.293617 5.623714 259 (A1)--V 4.295945 5.317592 260 (A1)--V 4.321640 6.087013 261 (B2)--V 4.348304 5.669966 262 (B2)--V 4.397312 5.546752 263 (A2)--V 4.418631 5.290527 264 (A1)--V 4.442444 5.859059 265 (A1)--V 4.476004 6.235675 266 (A2)--V 4.489132 5.679822 267 (B1)--V 4.493512 5.991547 268 (B2)--V 4.502787 5.720262 269 (B1)--V 4.546569 6.553419 270 (B2)--V 4.591321 6.138727 271 (A1)--V 4.618311 6.505805 272 (B2)--V 4.640288 5.790944 273 (A1)--V 4.713992 5.780602 274 (B1)--V 4.810794 5.574186 275 (A1)--V 4.831757 5.971299 276 (A2)--V 4.857405 5.680884 277 (B2)--V 4.860758 6.766769 278 (B1)--V 4.892439 6.928468 279 (A2)--V 4.904616 5.743569 280 (A2)--V 4.975619 5.854881 281 (B2)--V 5.011319 6.390151 282 (A1)--V 5.015058 6.221733 283 (B1)--V 5.047523 6.087833 284 (B2)--V 5.056439 6.632779 285 (A1)--V 5.109461 6.430398 286 (B2)--V 5.170147 6.912813 287 (A2)--V 5.254123 6.177673 288 (B1)--V 5.263528 6.228841 289 (A2)--V 5.328089 6.170217 290 (A1)--V 5.354969 7.193097 291 (B1)--V 5.361042 6.391765 292 (B2)--V 5.382019 6.810259 293 (A1)--V 5.474245 7.618644 294 (B2)--V 5.549892 7.418344 295 (B2)--V 5.609740 7.175255 296 (A1)--V 5.621419 7.158075 297 (B2)--V 5.750164 7.913122 298 (B1)--V 5.750343 7.110192 299 (A2)--V 5.766219 7.100439 300 (A1)--V 5.766607 7.093920 301 (B2)--V 5.881643 7.256377 302 (A1)--V 5.981387 8.526248 303 (B1)--V 6.202846 7.569347 304 (B2)--V 6.285383 7.658829 305 (A2)--V 6.299937 7.648446 306 (A1)--V 6.335211 7.717731 307 (B1)--V 6.354890 7.696704 308 (B2)--V 6.371731 7.689194 309 (A2)--V 6.567357 8.046879 310 (A1)--V 6.596678 8.151662 311 (B1)--V 6.780079 8.358263 312 (A1)--V 6.831110 9.914536 313 (A2)--V 6.925426 9.818244 314 (B2)--V 7.023517 8.733948 315 (A1)--V 7.077285 9.863098 316 (B1)--V 7.146222 10.220137 317 (A1)--V 7.289121 10.845237 318 (B2)--V 7.403371 10.465354 319 (A1)--V 14.500279 38.559985 320 (A1)--V 16.143716 40.700974 321 (B2)--V 16.432420 40.383761 322 (A1)--V 18.526940 45.017314 Total kinetic energy from orbitals= 1.920020514879D+02 1\1\GINC-CND34\SP\RB3LYP TD-FC\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012 \0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=cy clohexane) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read geom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0, 1\C,0,0.,0.,0.182765\C,0,0.,-1.286355,-0.611116\C,0,0.,1.286355,-0.611 116\H,0,0.,2.143067,0.057201\H,0,0.876472,1.32597,-1.261365\H,0,-0.876 472,1.32597,-1.261365\H,0,0.,-2.143067,0.057201\H,0,-0.876472,-1.32597 ,-1.261365\H,0,0.876472,-1.32597,-1.261365\O,0,0.,0.,1.395982\\Version =IA64L-G09RevB.01\State=1-A1\HF=-193.2389053\RMSD=2.225e-09\PG=C02V [C 2(C1O1),SGV(C2H2),X(H4)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 1 hours 13 minutes 32.0 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 17:47:51 2012.