Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-ura-tddft.com Output=azetona-b3lyp-acct-ura-tddft.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25596.arina/Gau-22626.inp -scrdir=/scratch/pobmabej/GAUSS_25596.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 22627. 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-ura ---------------------------------------------------------------------- #b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=water) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full ---------------------------------------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,8=11,11=2,16=1,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,8,3; 4//1; 5/5=2,6=8,7=200,38=5,53=1/2; 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* ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.18319 0. C -1.27899 -0.61224 0. C 1.27899 -0.61224 0. H 2.14488 0.04416 0. H 1.30587 -1.26408 0.87528 H 1.30587 -1.26408 -0.87528 H -2.14488 0.04416 0. H -1.30587 -1.26408 -0.87528 H -1.30587 -1.26408 0.87528 O 0. 1.40197 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.183186 0.000000 2 6 0 -1.278993 -0.612240 0.000000 3 6 0 1.278993 -0.612240 0.000000 4 1 0 2.144882 0.044163 0.000000 5 1 0 1.305872 -1.264075 0.875280 6 1 0 1.305872 -1.264075 -0.875280 7 1 0 -2.144882 0.044163 0.000000 8 1 0 -1.305872 -1.264075 -0.875280 9 1 0 -1.305872 -1.264075 0.875280 10 8 0 0.000000 1.401968 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506163 0.000000 3 C 1.506163 2.557986 0.000000 4 H 2.149383 3.486228 1.086567 0.000000 5 H 2.136816 2.805803 1.091662 1.783687 0.000000 6 H 2.136816 2.805803 1.091662 1.783687 1.750560 7 H 2.149383 1.086567 3.486228 4.289764 3.792796 8 H 2.136816 1.091662 2.805803 3.792796 3.144148 9 H 2.136816 1.091662 2.805803 3.792796 2.611744 10 O 1.218782 2.385971 2.385971 2.538534 3.095029 6 7 8 9 10 6 H 0.000000 7 H 3.792796 0.000000 8 H 2.611744 1.783687 0.000000 9 H 3.144148 1.783687 1.750560 0.000000 10 O 3.095029 2.538534 3.095029 3.095029 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 0.183186 2 6 0 0.000000 1.278993 -0.612240 3 6 0 0.000000 -1.278993 -0.612240 4 1 0 0.000000 -2.144882 0.044163 5 1 0 -0.875280 -1.305872 -1.264075 6 1 0 0.875280 -1.305872 -1.264075 7 1 0 0.000000 2.144882 0.044163 8 1 0 0.875280 1.305872 -1.264075 9 1 0 -0.875280 1.305872 -1.264075 10 8 0 0.000000 0.000000 1.401968 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1169754 8.6395757 4.9414946 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 119.6215013946 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.183186 2 C 2 1.925 1.100 0.000000 1.278993 -0.612240 3 C 3 1.925 1.100 0.000000 -1.278993 -0.612240 4 H 4 1.443 1.100 0.000000 -2.144882 0.044163 5 H 5 1.443 1.100 -0.875280 -1.305872 -1.264075 6 H 6 1.443 1.100 0.875280 -1.305872 -1.264075 7 H 7 1.443 1.100 0.000000 2.144882 0.044163 8 H 8 1.443 1.100 0.875280 1.305872 -1.264075 9 H 9 1.443 1.100 -0.875280 1.305872 -1.264075 10 O 10 1.750 1.100 0.000000 0.000000 1.401968 ------------------------------------------------------------------------------ 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 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (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 of the initial guess is 1-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 = 0.01120 SCF Done: E(RB3LYP) = -193.243264622 A.U. after 10 cycles Convg = 0.7002D-08 -V/T = 2.0065 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 0.44629040D+02 Would need an additional 6208600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 78.3553, EpsInf= 1.7778) Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (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) (A1) (A2) (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) (B1) (B2) (A1) (A2) (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 0.5249 0.0000 0.2756 0.0413 3 0.0000 0.0000 0.0326 0.0011 0.0002 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 -0.1191 0.0000 0.0142 0.0420 3 0.0000 0.0000 -0.0092 0.0001 0.0002 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 1.2154 2 0.4268 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 -0.1297 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0331 3 -0.1129 -0.5255 -0.2313 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 -0.0625 0.0000 0.0625 0.0417 3 0.0000 0.0000 -0.0003 0.0003 0.0002 Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 4.5383 eV 273.20 nm f=0.0000 =0.000 16 -> 17 0.70173 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -193.076485438 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B2 6.1220 eV 202.52 nm f=0.0413 =0.000 16 -> 18 0.69808 Excited State 3: Singlet-A1 6.9035 eV 179.60 nm f=0.0002 =0.000 16 -> 19 0.69924 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) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (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) (A1) (A2) (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) (B1) (B2) (A1) (A2) (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 -- -19.12926 -10.27488 -10.17568 -10.17565 -1.05278 Alpha occ. eigenvalues -- -0.77632 -0.71359 -0.53984 -0.46662 -0.46506 Alpha occ. eigenvalues -- -0.46313 -0.40345 -0.40242 -0.38424 -0.36209 Alpha occ. eigenvalues -- -0.26534 Alpha virt. eigenvalues -- -0.03062 -0.00999 0.01180 0.02002 0.02336 Alpha virt. eigenvalues -- 0.03853 0.03865 0.04547 0.06361 0.07072 Alpha virt. eigenvalues -- 0.08179 0.08398 0.09009 0.09213 0.10398 Alpha virt. eigenvalues -- 0.10446 0.10741 0.11241 0.12114 0.13398 Alpha virt. eigenvalues -- 0.14632 0.14857 0.16286 0.17457 0.18411 Alpha virt. eigenvalues -- 0.20235 0.20514 0.20599 0.23622 0.24982 Alpha virt. eigenvalues -- 0.25387 0.26224 0.27612 0.27898 0.28022 Alpha virt. eigenvalues -- 0.28275 0.29223 0.29305 0.30037 0.31394 Alpha virt. eigenvalues -- 0.31932 0.32725 0.33256 0.33493 0.33539 Alpha virt. eigenvalues -- 0.34265 0.34897 0.35416 0.36296 0.36806 Alpha virt. eigenvalues -- 0.40085 0.40614 0.40768 0.41519 0.42966 Alpha virt. eigenvalues -- 0.44034 0.45027 0.46336 0.46868 0.49525 Alpha virt. eigenvalues -- 0.50142 0.51652 0.52647 0.53523 0.53663 Alpha virt. eigenvalues -- 0.53860 0.61190 0.61818 0.62992 0.64189 Alpha virt. eigenvalues -- 0.64416 0.66603 0.67313 0.67384 0.69679 Alpha virt. eigenvalues -- 0.69741 0.71464 0.72553 0.73981 0.74717 Alpha virt. eigenvalues -- 0.75383 0.76150 0.76573 0.77080 0.77781 Alpha virt. eigenvalues -- 0.79802 0.80221 0.81388 0.82110 0.85681 Alpha virt. eigenvalues -- 0.86380 0.86478 0.87428 0.89203 0.89474 Alpha virt. eigenvalues -- 0.92768 0.92771 0.92792 0.95306 0.95883 Alpha virt. eigenvalues -- 0.97226 0.98416 0.98663 1.00725 1.01950 Alpha virt. eigenvalues -- 1.03661 1.04444 1.07832 1.09299 1.10189 Alpha virt. eigenvalues -- 1.10282 1.12065 1.12164 1.13418 1.13632 Alpha virt. eigenvalues -- 1.16012 1.16128 1.19202 1.20498 1.24255 Alpha virt. eigenvalues -- 1.25361 1.27906 1.30533 1.31689 1.31814 Alpha virt. eigenvalues -- 1.33056 1.34912 1.35669 1.36184 1.39246 Alpha virt. eigenvalues -- 1.40290 1.41399 1.41524 1.44447 1.46917 Alpha virt. eigenvalues -- 1.47479 1.48554 1.49236 1.51622 1.52485 Alpha virt. eigenvalues -- 1.55846 1.57814 1.58118 1.58133 1.59323 Alpha virt. eigenvalues -- 1.63109 1.63631 1.65885 1.67366 1.67511 Alpha virt. eigenvalues -- 1.73026 1.73307 1.75379 1.77011 1.77202 Alpha virt. eigenvalues -- 1.80072 1.83055 1.87124 1.87666 1.94545 Alpha virt. eigenvalues -- 1.97343 1.98717 1.98752 1.99334 2.01156 Alpha virt. eigenvalues -- 2.01330 2.03906 2.07386 2.09681 2.11842 Alpha virt. eigenvalues -- 2.15288 2.17535 2.23653 2.24457 2.27366 Alpha virt. eigenvalues -- 2.35028 2.38246 2.38285 2.40057 2.42080 Alpha virt. eigenvalues -- 2.50210 2.51181 2.56396 2.65548 2.67914 Alpha virt. eigenvalues -- 2.72511 2.81449 2.82705 2.83467 2.86160 Alpha virt. eigenvalues -- 2.99146 3.04321 3.06893 3.08216 3.10276 Alpha virt. eigenvalues -- 3.12487 3.13962 3.15453 3.19109 3.22522 Alpha virt. eigenvalues -- 3.27616 3.28364 3.29298 3.30064 3.34821 Alpha virt. eigenvalues -- 3.36166 3.37809 3.38112 3.39132 3.46540 Alpha virt. eigenvalues -- 3.46814 3.52784 3.55127 3.56968 3.58149 Alpha virt. eigenvalues -- 3.61481 3.63365 3.63807 3.63971 3.66558 Alpha virt. eigenvalues -- 3.71334 3.72388 3.74683 3.75766 3.80697 Alpha virt. eigenvalues -- 3.81533 3.82430 3.84438 3.85218 3.86131 Alpha virt. eigenvalues -- 3.89949 3.94465 3.96691 4.03093 4.05547 Alpha virt. eigenvalues -- 4.10532 4.12525 4.14023 4.14533 4.19591 Alpha virt. eigenvalues -- 4.21174 4.30450 4.30488 4.31758 4.34985 Alpha virt. eigenvalues -- 4.41329 4.43644 4.45061 4.47831 4.49432 Alpha virt. eigenvalues -- 4.49809 4.50843 4.54354 4.59480 4.62228 Alpha virt. eigenvalues -- 4.64523 4.72589 4.81582 4.82523 4.85603 Alpha virt. eigenvalues -- 4.87480 4.90193 4.91155 4.97811 5.00990 Alpha virt. eigenvalues -- 5.01823 5.05343 5.05978 5.12203 5.17964 Alpha virt. eigenvalues -- 5.26295 5.27260 5.34219 5.36675 5.36973 Alpha virt. eigenvalues -- 5.38510 5.48524 5.54731 5.62245 5.63431 Alpha virt. eigenvalues -- 5.75526 5.77052 5.77102 5.77449 5.88820 Alpha virt. eigenvalues -- 5.98304 6.19460 6.27777 6.30710 6.33645 Alpha virt. eigenvalues -- 6.35848 6.37783 6.55842 6.58663 6.77207 Alpha virt. eigenvalues -- 6.82491 6.91654 7.01560 7.06641 7.13976 Alpha virt. eigenvalues -- 7.27624 7.39737 14.40755 16.17042 16.46734 Alpha virt. eigenvalues -- 18.58211 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12926 -10.27488 -10.17568 -10.17565 -1.05278 1 1 C 1S 0.00042 0.97732 -0.00175 0.00000 -0.11311 2 2S 0.00372 0.01501 0.00211 0.00000 0.24035 3 3S 0.00186 0.05663 0.00144 0.00000 0.06312 4 4S -0.01141 -0.01071 0.06406 0.00000 0.07305 5 5S -0.00764 -0.02840 0.01128 0.00000 -0.07975 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00017 0.00000 8 6PZ 0.00040 0.00063 -0.00033 0.00000 0.10370 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00488 0.00000 11 7PZ 0.00490 0.01264 0.00060 0.00000 0.07409 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 -0.03069 0.00000 14 8PZ -0.00694 -0.02556 -0.02017 0.00000 -0.05997 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00466 0.00000 17 9PZ -0.00067 -0.00037 0.00054 0.00000 -0.00099 18 10D 0 0.00066 0.00242 -0.00033 0.00000 0.01688 19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 10D-1 0.00000 0.00000 0.00000 -0.00018 0.00000 21 10D+2 0.00005 -0.00127 -0.00028 0.00000 -0.00192 22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 11D 0 -0.00241 0.00267 0.00520 0.00000 0.00109 24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 11D-1 0.00000 0.00000 0.00000 -0.00051 0.00000 26 11D+2 0.00053 0.00565 0.00462 0.00000 -0.01332 27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 12D 0 -0.00886 -0.02523 -0.00555 0.00000 -0.02797 29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 30 12D-1 0.00000 0.00000 0.00000 0.01100 0.00000 31 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0.00000 316 317 318 319 320 316 14F 0 0.00007 317 14F+1 0.00000 0.00002 318 14F-1 0.00000 0.00000 0.00005 319 14F+2 0.00000 0.00000 0.00000 0.00002 320 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000 321 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000 322 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000 321 322 321 14F+3 0.00000 322 14F-3 0.00000 0.00000 Gross orbital populations: 1 1 1 C 1S 1.96266 2 2S 0.79387 3 3S 0.20213 4 4S 0.31310 5 5S 0.00432 6 6PX 0.17851 7 6PY 0.31851 8 6PZ 0.32903 9 7PX 0.33414 10 7PY 0.49920 11 7PZ 0.40440 12 8PX 0.08160 13 8PY -0.00022 14 8PZ -0.11199 15 9PX -0.00235 16 9PY -0.01572 17 9PZ -0.01305 18 10D 0 0.01188 19 10D+1 0.00727 20 10D-1 0.01827 21 10D+2 0.00244 22 10D-2 0.00153 23 11D 0 0.00999 24 11D+1 0.03523 25 11D-1 0.07077 26 11D+2 0.00572 27 11D-2 0.01575 28 12D 0 -0.02734 29 12D+1 -0.00720 30 12D-1 0.00586 31 12D+2 0.00089 32 12D-2 0.00519 33 13F 0 0.00299 34 13F+1 0.00317 35 13F-1 0.00645 36 13F+2 0.00119 37 13F-2 0.00088 38 13F+3 0.00065 39 13F-3 0.00094 40 14F 0 -0.00456 41 14F+1 0.00172 42 14F-1 -0.00187 43 14F+2 -0.00420 44 14F-2 0.00092 45 14F+3 -0.00131 46 14F-3 -0.00331 47 2 C 1S 1.96241 48 2S 0.79994 49 3S 0.19188 50 4S 0.34420 51 5S -0.01087 52 6PX 0.30163 53 6PY 0.29432 54 6PZ 0.30617 55 7PX 0.51976 56 7PY 0.49161 57 7PZ 0.51586 58 8PX 0.30150 59 8PY 0.18014 60 8PZ 0.26865 61 9PX 0.00857 62 9PY 0.00782 63 9PZ 0.01044 64 10D 0 0.00046 65 10D+1 0.00410 66 10D-1 0.00438 67 10D+2 0.00435 68 10D-2 0.00034 69 11D 0 0.00595 70 11D+1 0.01387 71 11D-1 0.01283 72 11D+2 0.01106 73 11D-2 0.00354 74 12D 0 0.00887 75 12D+1 0.01786 76 12D-1 -0.00491 77 12D+2 0.00370 78 12D-2 0.00607 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00077 82 13F+2 0.00150 83 13F-2 0.00032 84 13F+3 0.00013 85 13F-3 0.00044 86 14F 0 0.00020 87 14F+1 -0.00034 88 14F-1 -0.00111 89 14F+2 0.00322 90 14F-2 0.00121 91 14F+3 -0.00009 92 14F-3 -0.00261 93 3 C 1S 1.96241 94 2S 0.79994 95 3S 0.19188 96 4S 0.34420 97 5S -0.01087 98 6PX 0.30163 99 6PY 0.29432 100 6PZ 0.30617 101 7PX 0.51976 102 7PY 0.49161 103 7PZ 0.51586 104 8PX 0.30150 105 8PY 0.18014 106 8PZ 0.26865 107 9PX 0.00857 108 9PY 0.00782 109 9PZ 0.01044 110 10D 0 0.00046 111 10D+1 0.00410 112 10D-1 0.00438 113 10D+2 0.00435 114 10D-2 0.00034 115 11D 0 0.00595 116 11D+1 0.01387 117 11D-1 0.01283 118 11D+2 0.01106 119 11D-2 0.00354 120 12D 0 0.00887 121 12D+1 0.01786 122 12D-1 -0.00491 123 12D+2 0.00370 124 12D-2 0.00607 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00077 128 13F+2 0.00150 129 13F-2 0.00032 130 13F+3 0.00013 131 13F-3 0.00044 132 14F 0 0.00020 133 14F+1 -0.00034 134 14F-1 -0.00111 135 14F+2 0.00322 136 14F-2 0.00121 137 14F+3 -0.00009 138 14F-3 -0.00261 139 4 H 1S 0.27933 140 2S 0.44396 141 3S 0.03931 142 4S -0.00135 143 5PX 0.00117 144 5PY 0.00496 145 5PZ 0.00318 146 6PX 0.00910 147 6PY 0.01319 148 6PZ 0.00426 149 7PX 0.00025 150 7PY 0.00980 151 7PZ -0.00327 152 8D 0 0.00074 153 8D+1 0.00033 154 8D-1 0.00053 155 8D+2 0.00061 156 8D-2 0.00052 157 9D 0 0.00135 158 9D+1 0.00088 159 9D-1 -0.00150 160 9D+2 0.00030 161 9D-2 0.00029 162 5 H 1S 0.27552 163 2S 0.43748 164 3S 0.01097 165 4S -0.00080 166 5PX 0.00484 167 5PY 0.00116 168 5PZ 0.00336 169 6PX 0.00453 170 6PY 0.01280 171 6PZ 0.00949 172 7PX 0.00317 173 7PY -0.00169 174 7PZ 0.00244 175 8D 0 0.00060 176 8D+1 0.00054 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00062 180 9D 0 0.00069 181 9D+1 -0.00179 182 9D-1 0.00244 183 9D+2 -0.00045 184 9D-2 0.00057 185 6 H 1S 0.27552 186 2S 0.43748 187 3S 0.01097 188 4S -0.00080 189 5PX 0.00484 190 5PY 0.00116 191 5PZ 0.00336 192 6PX 0.00453 193 6PY 0.01280 194 6PZ 0.00949 195 7PX 0.00317 196 7PY -0.00169 197 7PZ 0.00244 198 8D 0 0.00060 199 8D+1 0.00054 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00062 203 9D 0 0.00069 204 9D+1 -0.00179 205 9D-1 0.00244 206 9D+2 -0.00045 207 9D-2 0.00057 208 7 H 1S 0.27933 209 2S 0.44396 210 3S 0.03931 211 4S -0.00135 212 5PX 0.00117 213 5PY 0.00496 214 5PZ 0.00318 215 6PX 0.00910 216 6PY 0.01319 217 6PZ 0.00426 218 7PX 0.00025 219 7PY 0.00980 220 7PZ -0.00327 221 8D 0 0.00074 222 8D+1 0.00033 223 8D-1 0.00053 224 8D+2 0.00061 225 8D-2 0.00052 226 9D 0 0.00135 227 9D+1 0.00088 228 9D-1 -0.00150 229 9D+2 0.00030 230 9D-2 0.00029 231 8 H 1S 0.27552 232 2S 0.43748 233 3S 0.01097 234 4S -0.00080 235 5PX 0.00484 236 5PY 0.00116 237 5PZ 0.00336 238 6PX 0.00453 239 6PY 0.01280 240 6PZ 0.00949 241 7PX 0.00317 242 7PY -0.00169 243 7PZ 0.00244 244 8D 0 0.00060 245 8D+1 0.00054 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00062 249 9D 0 0.00069 250 9D+1 -0.00179 251 9D-1 0.00244 252 9D+2 -0.00045 253 9D-2 0.00057 254 9 H 1S 0.27552 255 2S 0.43748 256 3S 0.01097 257 4S -0.00080 258 5PX 0.00484 259 5PY 0.00116 260 5PZ 0.00336 261 6PX 0.00453 262 6PY 0.01280 263 6PZ 0.00949 264 7PX 0.00317 265 7PY -0.00169 266 7PZ 0.00244 267 8D 0 0.00060 268 8D+1 0.00054 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00062 272 9D 0 0.00069 273 9D+1 -0.00179 274 9D-1 0.00244 275 9D+2 -0.00045 276 9D-2 0.00057 277 10 O 1S 1.95640 278 2S 0.98229 279 3S 0.25698 280 4S 0.69504 281 5S 0.12014 282 6PX 0.36180 283 6PY 0.52343 284 6PZ 0.41458 285 7PX 0.58950 286 7PY 0.79202 287 7PZ 0.65793 288 8PX 0.40936 289 8PY 0.52208 290 8PZ 0.25576 291 9PX 0.03367 292 9PY 0.06300 293 9PZ 0.00224 294 10D 0 0.00212 295 10D+1 0.00089 296 10D-1 0.00065 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00934 300 11D+1 0.00952 301 11D-1 0.00926 302 11D+2 0.00022 303 11D-2 0.00004 304 12D 0 0.00055 305 12D+1 0.00756 306 12D-1 0.01273 307 12D+2 0.00089 308 12D-2 0.00003 309 13F 0 0.00072 310 13F+1 0.00060 311 13F-1 0.00060 312 13F+2 0.00001 313 13F-2 0.00000 314 13F+3 0.00000 315 13F-3 0.00001 316 14F 0 -0.00088 317 14F+1 0.00117 318 14F-1 0.00259 319 14F+2 0.00025 320 14F-2 0.00004 321 14F+3 0.00001 322 14F-3 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051808 0.147668 0.147668 -0.010950 -0.000371 -0.000371 2 C 0.147668 5.237180 0.044743 -0.004264 0.004751 0.004751 3 C 0.147668 0.044743 5.237180 0.406838 0.389312 0.389312 4 H -0.010950 -0.004264 0.406838 0.424469 -0.007070 -0.007070 5 H -0.000371 0.004751 0.389312 -0.007070 0.380621 0.005375 6 H -0.000371 0.004751 0.389312 -0.007070 0.005375 0.380621 7 H -0.010950 0.406838 -0.004264 -0.001491 -0.000156 -0.000156 8 H -0.000371 0.389312 0.004751 -0.000156 -0.000185 -0.002720 9 H -0.000371 0.389312 0.004751 -0.000156 -0.002720 -0.000185 10 O 0.114288 -0.029769 -0.029769 0.007786 -0.002104 -0.002104 7 8 9 10 1 C -0.010950 -0.000371 -0.000371 0.114288 2 C 0.406838 0.389312 0.389312 -0.029769 3 C -0.004264 0.004751 0.004751 -0.029769 4 H -0.001491 -0.000156 -0.000156 0.007786 5 H -0.000156 -0.000185 -0.002720 -0.002104 6 H -0.000156 -0.002720 -0.000185 -0.002104 7 H 0.424469 -0.007070 -0.007070 0.007786 8 H -0.007070 0.380621 0.005375 -0.002104 9 H -0.007070 0.005375 0.380621 -0.002104 10 O 0.007786 -0.002104 -0.002104 8.633312 Mulliken atomic charges: 1 1 C 0.561951 2 C -0.590522 3 C -0.590522 4 H 0.192065 5 H 0.232545 6 H 0.232545 7 H 0.192065 8 H 0.232545 9 H 0.232545 10 O -0.695218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.561951 2 C 0.066634 3 C 0.066634 10 O -0.695218 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 291.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.1046 Tot= 4.1046 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.1958 YY= -23.5727 ZZ= -29.7461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6424 YY= 2.2655 ZZ= -3.9079 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3643 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0816 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3410 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.4075 YYYY= -194.5816 ZZZZ= -161.7909 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.8223 XXZZ= -28.2025 YYZZ= -58.8300 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.196215013946D+02 E-N=-6.898860882372D+02 KE= 1.919978606796D+02 Symmetry A1 KE= 1.400396101971D+02 Symmetry A2 KE= 2.073568596551D+00 Symmetry B1 KE= 5.692075434281D+00 Symmetry B2 KE= 4.419260645160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.129256 29.021900 2 (A1)--O -10.274878 15.919675 3 (A1)--O -10.175675 15.918935 4 (B2)--O -10.175653 15.914208 5 (A1)--O -1.052776 2.692650 6 (A1)--O -0.776315 1.511627 7 (B2)--O -0.713590 1.372310 8 (A1)--O -0.539842 1.792342 9 (B2)--O -0.466618 1.345711 10 (B1)--O -0.465059 1.070902 11 (A1)--O -0.463134 1.668089 12 (A1)--O -0.403451 1.494589 13 (A2)--O -0.402420 1.036784 14 (B2)--O -0.384238 1.206720 15 (B1)--O -0.362089 1.775136 16 (B2)--O -0.265339 2.257354 17 (B1)--V -0.030618 1.701595 18 (A1)--V -0.009993 0.222166 19 (B2)--V 0.011796 0.147122 20 (A1)--V 0.020017 0.140272 21 (B1)--V 0.023361 0.208007 22 (A1)--V 0.038527 0.183085 23 (B2)--V 0.038648 0.121447 24 (A2)--V 0.045466 0.104208 25 (A1)--V 0.063606 0.172645 26 (B1)--V 0.070718 0.199464 27 (A1)--V 0.081794 0.342945 28 (B2)--V 0.083983 0.289635 29 (A1)--V 0.090091 0.295724 30 (B2)--V 0.092131 0.187433 31 (A2)--V 0.103976 0.198092 32 (B1)--V 0.104463 0.271279 33 (A1)--V 0.107408 0.457636 34 (B2)--V 0.112410 0.254499 35 (B1)--V 0.121144 0.383024 36 (B2)--V 0.133981 0.396568 37 (A2)--V 0.146321 0.590501 38 (A1)--V 0.148575 0.483544 39 (A1)--V 0.162860 0.335956 40 (B1)--V 0.174573 0.393095 41 (B2)--V 0.184110 0.487216 42 (A1)--V 0.202349 0.657604 43 (B2)--V 0.205145 0.486345 44 (A1)--V 0.205986 0.647525 45 (A1)--V 0.236215 0.610666 46 (B2)--V 0.249823 0.660508 47 (B1)--V 0.253868 0.549190 48 (A2)--V 0.262243 0.453166 49 (A1)--V 0.276117 0.867052 50 (B2)--V 0.278978 0.613674 51 (B1)--V 0.280222 0.513010 52 (A2)--V 0.282749 0.416362 53 (A1)--V 0.292225 0.607642 54 (B1)--V 0.293048 0.399720 55 (B2)--V 0.300375 0.538073 56 (A1)--V 0.313944 0.600566 57 (B1)--V 0.319325 0.791940 58 (A2)--V 0.327247 0.429653 59 (A1)--V 0.332559 0.543128 60 (B2)--V 0.334926 0.854634 61 (A1)--V 0.335390 1.180482 62 (A2)--V 0.342653 0.858324 63 (B1)--V 0.348971 0.527653 64 (B2)--V 0.354157 0.811448 65 (A1)--V 0.362956 0.745975 66 (B2)--V 0.368059 0.677162 67 (A1)--V 0.400854 0.658307 68 (B2)--V 0.406145 1.664688 69 (A2)--V 0.407682 0.529952 70 (A1)--V 0.415191 0.988169 71 (B2)--V 0.429662 0.557739 72 (A1)--V 0.440343 0.835872 73 (B1)--V 0.450269 0.591270 74 (B2)--V 0.463357 0.631619 75 (B1)--V 0.468681 1.027678 76 (A2)--V 0.495252 0.646383 77 (A1)--V 0.501423 0.755536 78 (B2)--V 0.516522 0.874594 79 (B1)--V 0.526468 0.987434 80 (A1)--V 0.535227 2.066896 81 (B2)--V 0.536632 0.920095 82 (A2)--V 0.538600 0.698244 83 (A1)--V 0.611900 1.445485 84 (B2)--V 0.618175 1.038108 85 (A1)--V 0.629921 1.109804 86 (A2)--V 0.641890 1.026959 87 (A1)--V 0.644159 1.201086 88 (B1)--V 0.666029 0.982665 89 (B2)--V 0.673127 1.535852 90 (A1)--V 0.673845 1.293424 91 (B2)--V 0.696795 1.254981 92 (B1)--V 0.697408 1.302636 93 (A2)--V 0.714642 1.272232 94 (B1)--V 0.725527 1.045401 95 (A1)--V 0.739811 1.206054 96 (B2)--V 0.747167 1.085568 97 (A1)--V 0.753832 1.271638 98 (B1)--V 0.761500 1.149519 99 (A1)--V 0.765732 1.435340 100 (A2)--V 0.770801 1.028715 101 (B2)--V 0.777815 1.510441 102 (A2)--V 0.798016 1.123983 103 (B2)--V 0.802207 1.210743 104 (B1)--V 0.813881 1.047753 105 (A1)--V 0.821095 1.511357 106 (A1)--V 0.856809 1.230452 107 (A1)--V 0.863804 1.557551 108 (A2)--V 0.864785 1.092177 109 (B1)--V 0.874275 1.289205 110 (A2)--V 0.892028 1.301493 111 (B2)--V 0.894739 1.246258 112 (B2)--V 0.927684 1.235659 113 (A1)--V 0.927712 1.624433 114 (B1)--V 0.927916 1.299828 115 (B1)--V 0.953056 1.447411 116 (B2)--V 0.958831 1.306963 117 (A1)--V 0.972261 1.274833 118 (B1)--V 0.984157 1.344977 119 (A2)--V 0.986635 1.193467 120 (B2)--V 1.007248 1.372353 121 (A1)--V 1.019502 1.470298 122 (B2)--V 1.036608 1.395983 123 (A2)--V 1.044442 1.341066 124 (A1)--V 1.078322 1.319830 125 (B1)--V 1.092995 1.296342 126 (B2)--V 1.101892 1.363005 127 (A1)--V 1.102816 1.422377 128 (B2)--V 1.120653 1.473332 129 (B1)--V 1.121644 1.320998 130 (A2)--V 1.134175 1.362754 131 (A1)--V 1.136320 1.567084 132 (B1)--V 1.160116 1.934406 133 (A1)--V 1.161277 1.733857 134 (A2)--V 1.192020 1.419171 135 (B2)--V 1.204976 1.678922 136 (A1)--V 1.242547 1.686282 137 (B2)--V 1.253611 1.770652 138 (A2)--V 1.279055 1.526637 139 (B1)--V 1.305330 1.676213 140 (B2)--V 1.316889 1.843293 141 (A2)--V 1.318138 1.690375 142 (A1)--V 1.330559 2.093407 143 (A1)--V 1.349125 1.915766 144 (B2)--V 1.356689 1.903170 145 (B1)--V 1.361844 1.943064 146 (A1)--V 1.392457 1.935114 147 (A2)--V 1.402900 2.134241 148 (A1)--V 1.413986 2.004505 149 (B2)--V 1.415242 2.046700 150 (B1)--V 1.444468 2.024515 151 (B1)--V 1.469167 1.959676 152 (B2)--V 1.474788 2.261357 153 (A1)--V 1.485545 2.301838 154 (A2)--V 1.492358 1.850848 155 (A1)--V 1.516216 2.254249 156 (B2)--V 1.524848 2.029633 157 (A1)--V 1.558460 2.416607 158 (B2)--V 1.578139 2.252278 159 (B1)--V 1.581183 2.130211 160 (A2)--V 1.581333 2.100628 161 (B1)--V 1.593229 2.205378 162 (B2)--V 1.631094 2.131454 163 (A1)--V 1.636309 2.268470 164 (B2)--V 1.658848 2.440024 165 (A2)--V 1.673662 2.189892 166 (A1)--V 1.675107 2.652230 167 (B1)--V 1.730262 2.511899 168 (A2)--V 1.733066 2.366146 169 (B2)--V 1.753792 2.325206 170 (A1)--V 1.770114 2.430751 171 (B2)--V 1.772021 2.327714 172 (A1)--V 1.800724 2.500894 173 (B1)--V 1.830550 2.422851 174 (A2)--V 1.871244 2.301520 175 (B2)--V 1.876663 2.693738 176 (B1)--V 1.945454 2.500789 177 (A1)--V 1.973433 2.613028 178 (B2)--V 1.987165 2.424914 179 (B1)--V 1.987520 2.388839 180 (A2)--V 1.993345 2.461560 181 (B2)--V 2.011559 2.540637 182 (A1)--V 2.013302 2.616136 183 (A2)--V 2.039064 2.552962 184 (B1)--V 2.073855 2.670272 185 (A1)--V 2.096805 3.094322 186 (B2)--V 2.118424 2.868008 187 (A2)--V 2.152875 2.718158 188 (A1)--V 2.175351 3.068603 189 (B1)--V 2.236528 2.796156 190 (A1)--V 2.244566 3.106140 191 (B2)--V 2.273664 3.047493 192 (B1)--V 2.350276 3.066704 193 (A2)--V 2.382463 2.958674 194 (A1)--V 2.382846 3.180959 195 (B2)--V 2.400567 3.246704 196 (B2)--V 2.420803 3.602047 197 (A1)--V 2.502100 3.497943 198 (B2)--V 2.511813 3.820542 199 (A1)--V 2.563960 4.423051 200 (B1)--V 2.655481 3.961777 201 (A1)--V 2.679138 3.719549 202 (A2)--V 2.725108 3.352160 203 (B2)--V 2.814493 4.236653 204 (B2)--V 2.827054 5.013554 205 (A1)--V 2.834674 4.695362 206 (B1)--V 2.861601 4.699185 207 (A1)--V 2.991464 4.765228 208 (B1)--V 3.043210 4.148268 209 (A2)--V 3.068929 4.449879 210 (B2)--V 3.082161 4.448563 211 (A1)--V 3.102759 4.623352 212 (B2)--V 3.124868 4.254988 213 (A1)--V 3.139622 4.679338 214 (A2)--V 3.154527 4.418801 215 (B1)--V 3.191091 4.754556 216 (B1)--V 3.225219 4.277560 217 (B2)--V 3.276159 4.490240 218 (A2)--V 3.283644 4.203998 219 (B1)--V 3.292977 4.362549 220 (A1)--V 3.300642 4.786850 221 (B2)--V 3.348207 4.756221 222 (A1)--V 3.361658 4.661236 223 (A2)--V 3.378086 4.460898 224 (B2)--V 3.381121 4.409622 225 (B1)--V 3.391321 4.492788 226 (A2)--V 3.465403 4.713417 227 (A1)--V 3.468139 5.108993 228 (A1)--V 3.527842 5.428174 229 (B2)--V 3.551266 5.074112 230 (A1)--V 3.569682 5.173069 231 (B1)--V 3.581490 5.498640 232 (A2)--V 3.614807 4.896437 233 (A2)--V 3.633655 5.015038 234 (B2)--V 3.638072 5.044766 235 (B1)--V 3.639714 4.850366 236 (A1)--V 3.665582 4.846418 237 (B2)--V 3.713344 5.103809 238 (B1)--V 3.723879 4.628667 239 (A1)--V 3.746833 5.789185 240 (B2)--V 3.757656 5.232596 241 (A1)--V 3.806971 5.395782 242 (A2)--V 3.815330 4.502287 243 (B1)--V 3.824303 5.168830 244 (A1)--V 3.844383 5.152283 245 (B1)--V 3.852181 4.980348 246 (B2)--V 3.861314 5.016168 247 (A2)--V 3.899487 5.217709 248 (A2)--V 3.944650 4.658069 249 (A1)--V 3.966913 5.612187 250 (B1)--V 4.030934 5.427778 251 (B2)--V 4.055471 5.498573 252 (A1)--V 4.105319 5.524671 253 (B1)--V 4.125254 4.997905 254 (B2)--V 4.140234 5.486879 255 (A2)--V 4.145334 5.057060 256 (A1)--V 4.195908 6.177116 257 (B2)--V 4.211744 5.136548 258 (B1)--V 4.304499 5.649953 259 (A1)--V 4.304878 5.349639 260 (A1)--V 4.317584 5.905407 261 (B2)--V 4.349847 5.631767 262 (B2)--V 4.413294 5.619552 263 (A2)--V 4.436445 5.300206 264 (A1)--V 4.450613 5.794420 265 (A1)--V 4.478315 6.326958 266 (A2)--V 4.494319 5.687047 267 (B1)--V 4.498093 6.057801 268 (B2)--V 4.508428 5.713782 269 (B1)--V 4.543543 6.604948 270 (B2)--V 4.594801 6.112221 271 (A1)--V 4.622284 6.506217 272 (B2)--V 4.645233 5.832257 273 (A1)--V 4.725893 5.775714 274 (B1)--V 4.815824 5.563742 275 (A1)--V 4.825227 5.955780 276 (A2)--V 4.856034 5.679195 277 (B2)--V 4.874802 6.764453 278 (B1)--V 4.901927 6.816302 279 (A2)--V 4.911547 5.761643 280 (A2)--V 4.978111 5.839552 281 (B2)--V 5.009900 6.351212 282 (A1)--V 5.018233 6.234482 283 (B1)--V 5.053431 6.084546 284 (B2)--V 5.059776 6.644252 285 (A1)--V 5.122029 6.428327 286 (B2)--V 5.179641 6.999152 287 (A2)--V 5.262950 6.178368 288 (B1)--V 5.272599 6.228586 289 (A2)--V 5.342194 6.170959 290 (A1)--V 5.366748 7.152929 291 (B1)--V 5.369732 6.399184 292 (B2)--V 5.385098 6.787746 293 (A1)--V 5.485236 7.676048 294 (B2)--V 5.547312 7.410012 295 (B2)--V 5.622452 7.081572 296 (A1)--V 5.634311 7.159698 297 (B1)--V 5.755262 7.121286 298 (B2)--V 5.770519 7.945503 299 (A1)--V 5.771023 7.092425 300 (A2)--V 5.774487 7.118802 301 (B2)--V 5.888203 7.253262 302 (A1)--V 5.983038 8.504162 303 (B1)--V 6.194599 7.567454 304 (B2)--V 6.277769 7.659239 305 (A2)--V 6.307099 7.650503 306 (A1)--V 6.336449 7.719915 307 (B1)--V 6.358484 7.697920 308 (B2)--V 6.377829 7.686349 309 (A2)--V 6.558424 8.042495 310 (A1)--V 6.586628 8.145895 311 (B1)--V 6.772066 8.350870 312 (A1)--V 6.824915 9.911522 313 (A2)--V 6.916537 9.815017 314 (B2)--V 7.015601 8.730926 315 (A1)--V 7.066412 9.853168 316 (B1)--V 7.139765 10.218805 317 (A1)--V 7.276243 10.838038 318 (B2)--V 7.397365 10.463454 319 (A1)--V 14.407550 38.500947 320 (A1)--V 16.170424 40.644811 321 (B2)--V 16.467344 40.448837 322 (A1)--V 18.582111 45.107375 Total kinetic energy from orbitals= 1.919978606796D+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=wa ter) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full\\Zn12S12 K testin g with B3LYP/SBKJ(d) and 6-311+G*\\0,1\C,0,0.,0.183186,0.\C,0,-1.27899 3,-0.61224,0.\C,0,1.278993,-0.61224,0.\H,0,2.144882,0.044163,0.\H,0,1. 305872,-1.264075,0.87528\H,0,1.305872,-1.264075,-0.87528\H,0,-2.144882 ,0.044163,0.\H,0,-1.305872,-1.264075,-0.87528\H,0,-1.305872,-1.264075, 0.87528\O,0,0.,1.401968,0.\\Version=IA64L-G09RevB.01\State=1-A1\HF=-19 3.2432646\RMSD=7.002e-09\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 1 hours 19 minutes 41.0 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 17:19:10 2012.