Entering Gaussian System, Link 0=g09 Input=azetona-b3lyp-acct-kloroformo-tddft.com Output=azetona-b3lyp-acct-kloroformo-tddft.log Initial command: /usr/local//g09l/l1.exe /scratch/pobmabej/GAUSS_25586.arina/Gau-13139.inp -scrdir=/scratch/pobmabej/GAUSS_25586.arina/ Entering Link 1 = /usr/local//g09l/l1.exe PID= 13140. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA64L-G09RevA.02 11-Jun-2009 18-Jan-2012 ****************************************** %mem=7520mb %nprocshared=8 Will use up to 8 processors via shared memory. %Chk=azetona-b3lyp-acct-kloroformo ---------------------------------------------------------------------- #b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=chloro form) 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=7,74=-5,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,6=8,7=200,38=6,53=7/2; 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-kloroformo.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0.1783401458 C,0,0.,1.2850415058,-0.6138023266 C,0,0.,-1.2850415058,-0.6138023266 H,0,0.,-2.14340863,0.0524207922 H,0,-0.8761973914,-1.3229144755,-1.2643126086 H,0,0.8761973914,-1.3229144755,-1.2643126086 H,0,0.,2.14340863,0.0524207922 H,0,0.8761973914,1.3229144755,-1.2643126086 H,0,-0.8761973914,1.3229144755,-1.2643126086 O,0,0.,0.,1.3939413576 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 0.178340 2 6 0 0.000000 1.285042 -0.613802 3 6 0 0.000000 -1.285042 -0.613802 4 1 0 0.000000 -2.143409 0.052421 5 1 0 -0.876197 -1.322914 -1.264313 6 1 0 0.876197 -1.322914 -1.264313 7 1 0 0.000000 2.143409 0.052421 8 1 0 0.876197 1.322914 -1.264313 9 1 0 -0.876197 1.322914 -1.264313 10 8 0 0.000000 0.000000 1.393941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509577 0.000000 3 C 1.509577 2.570083 0.000000 4 H 2.147104 3.492581 1.086576 0.000000 5 H 2.144545 2.827069 1.091934 1.781774 0.000000 6 H 2.144545 2.827069 1.091934 1.781774 1.752395 7 H 2.147104 1.086576 3.492581 4.286817 3.810106 8 H 2.144545 1.091934 2.827069 3.810106 3.173531 9 H 2.144545 1.091934 2.827069 3.810106 2.645829 10 O 1.215601 2.383771 2.383771 2.528612 3.095826 6 7 8 9 10 6 H 0.000000 7 H 3.810106 0.000000 8 H 2.645829 1.781774 0.000000 9 H 3.173531 1.781774 1.752395 0.000000 10 O 3.095826 2.528612 3.095826 3.095826 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 0.181355 2 6 0 0.000000 1.285042 -0.610788 3 6 0 0.000000 -1.285042 -0.610788 4 1 0 0.000000 -2.143409 0.055435 5 1 0 -0.876197 -1.322914 -1.261298 6 1 0 0.876197 -1.322914 -1.261298 7 1 0 0.000000 2.143409 0.055435 8 1 0 0.876197 1.322914 -1.261298 9 1 0 -0.876197 1.322914 -1.261298 10 8 0 0.000000 0.000000 1.396956 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1758282 8.5595993 4.9297002 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 119.5463573213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.925 1.100 0.000000 0.000000 0.181355 2 C 2 1.925 1.100 0.000000 1.285042 -0.610788 3 C 3 1.925 1.100 0.000000 -1.285042 -0.610788 4 H 4 1.443 1.100 0.000000 -2.143409 0.055435 5 H 5 1.443 1.100 -0.876197 -1.322914 -1.261298 6 H 6 1.443 1.100 0.876197 -1.322914 -1.261298 7 H 7 1.443 1.100 0.000000 2.143409 0.055435 8 H 8 1.443 1.100 0.876197 1.322914 -1.261298 9 H 9 1.443 1.100 -0.876197 1.322914 -1.261298 10 O 10 1.750 1.100 0.000000 0.000000 1.396956 ------------------------------------------------------------------------------ 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-kloroformo.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) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (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) (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) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (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) (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) 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 = 0.00890 SCF Done: E(RB3LYP) = -193.241146638 A.U. after 1 cycles Convg = 0.1308D-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 0.43900134D+02 Would need an additional 6208600000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 4.7113, EpsInf= 2.0906) Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (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) (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) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (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) (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 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 0.5169 0.0000 0.2671 0.0395 3 0.0000 0.0000 -0.0305 0.0009 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 -0.1155 0.0000 0.0133 0.0401 3 0.0000 0.0000 0.0068 0.0000 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 1.2156 2 0.3988 0.0000 0.0000 3 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 Total R(velocity) tensor for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 1 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 2 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.780499D+02 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 2 1 2 3 1 0.000000D+00 0.000000D+00 0.000000D+00 2 0.780499D+02 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 3 0.0000 0.0000 0.0000 0.0000 Total R(velocity) tensor for State= 3 1 2 3 1 0.000000D+00 0.111851D+01 0.000000D+00 2 -0.514237D+01 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 R(velocity) tensor in inp. orien. for State= 3 1 2 3 1 0.000000D+00 0.111851D+01 0.000000D+00 2 -0.514237D+01 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 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) R(au) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 0.0000 3 0.0000 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 -0.0597 0.0000 0.0597 0.0398 3 0.0000 0.0000 -0.0002 0.0002 0.0001 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A2 4.4989 eV 275.59 nm f=0.0000 =0.000 16 -> 17 0.70091 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-B2 6.0279 eV 205.69 nm f=0.0395 =0.000 16 -> 18 0.69934 Excited State 3: Singlet-A1 6.8165 eV 181.89 nm f=0.0002 =0.000 16 -> 19 0.70041 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) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (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) (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) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (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) (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 -- -19.12697 -10.27352 -10.17752 -10.17750 -1.05200 Alpha occ. eigenvalues -- -0.77552 -0.71505 -0.53971 -0.46741 -0.46554 Alpha occ. eigenvalues -- -0.46135 -0.40517 -0.40352 -0.38482 -0.36146 Alpha occ. eigenvalues -- -0.26298 Alpha virt. eigenvalues -- -0.02959 -0.01173 0.01068 0.02089 0.02115 Alpha virt. eigenvalues -- 0.03827 0.03832 0.04343 0.06350 0.07179 Alpha virt. eigenvalues -- 0.07910 0.08408 0.08910 0.09113 0.10287 Alpha virt. eigenvalues -- 0.10396 0.10726 0.11121 0.11845 0.13302 Alpha virt. eigenvalues -- 0.14247 0.14800 0.16628 0.17794 0.18279 Alpha virt. eigenvalues -- 0.20235 0.20575 0.20740 0.23396 0.24992 Alpha virt. eigenvalues -- 0.25190 0.26186 0.27379 0.27771 0.27915 Alpha virt. eigenvalues -- 0.28018 0.29036 0.29078 0.29993 0.31264 Alpha virt. eigenvalues -- 0.31671 0.32472 0.33206 0.33261 0.33386 Alpha virt. eigenvalues -- 0.33973 0.34826 0.35265 0.36079 0.36644 Alpha virt. eigenvalues -- 0.40023 0.40525 0.40559 0.41593 0.42739 Alpha virt. eigenvalues -- 0.43797 0.44767 0.46059 0.46731 0.49497 Alpha virt. eigenvalues -- 0.49998 0.51648 0.52599 0.53466 0.53649 Alpha virt. eigenvalues -- 0.53980 0.61041 0.62049 0.63089 0.63912 Alpha virt. eigenvalues -- 0.64149 0.66477 0.67072 0.67200 0.69370 Alpha virt. eigenvalues -- 0.69629 0.71152 0.72829 0.74112 0.74439 Alpha virt. eigenvalues -- 0.75457 0.76023 0.76575 0.76796 0.77508 Alpha virt. eigenvalues -- 0.79503 0.80126 0.81242 0.82111 0.85642 Alpha virt. eigenvalues -- 0.86600 0.86602 0.87430 0.88929 0.89312 Alpha virt. eigenvalues -- 0.92425 0.92508 0.93044 0.95092 0.95575 Alpha virt. eigenvalues -- 0.97295 0.97946 0.98816 1.00542 1.01957 Alpha virt. eigenvalues -- 1.03356 1.04042 1.07350 1.08995 1.09963 Alpha virt. eigenvalues -- 1.10323 1.11736 1.11850 1.13142 1.13883 Alpha virt. eigenvalues -- 1.16178 1.16261 1.18497 1.20296 1.23894 Alpha virt. eigenvalues -- 1.25489 1.26779 1.30543 1.30793 1.31133 Alpha virt. eigenvalues -- 1.32674 1.34866 1.35528 1.36016 1.38837 Alpha virt. eigenvalues -- 1.40123 1.41250 1.41512 1.44323 1.46610 Alpha virt. eigenvalues -- 1.47439 1.48557 1.48812 1.51345 1.51923 Alpha virt. eigenvalues -- 1.55523 1.57659 1.57964 1.58001 1.59035 Alpha virt. eigenvalues -- 1.62597 1.63609 1.65651 1.66753 1.67531 Alpha virt. eigenvalues -- 1.72570 1.72955 1.74812 1.76808 1.77165 Alpha virt. eigenvalues -- 1.80108 1.82638 1.87204 1.87320 1.94315 Alpha virt. eigenvalues -- 1.96851 1.98593 1.98861 1.98903 2.00746 Alpha virt. eigenvalues -- 2.01295 2.03809 2.07908 2.09911 2.11832 Alpha virt. eigenvalues -- 2.15139 2.17847 2.23573 2.24269 2.27460 Alpha virt. eigenvalues -- 2.35415 2.38640 2.38754 2.39627 2.41767 Alpha virt. eigenvalues -- 2.50380 2.51931 2.56638 2.65576 2.67270 Alpha virt. eigenvalues -- 2.73045 2.81542 2.82675 2.82684 2.86157 Alpha virt. eigenvalues -- 2.98750 3.03577 3.07272 3.08026 3.09998 Alpha virt. eigenvalues -- 3.12331 3.13954 3.15472 3.18995 3.22770 Alpha virt. eigenvalues -- 3.27249 3.28121 3.28633 3.29857 3.34576 Alpha virt. eigenvalues -- 3.35689 3.37489 3.37752 3.38660 3.45722 Alpha virt. eigenvalues -- 3.46649 3.52754 3.54833 3.57502 3.58031 Alpha virt. eigenvalues -- 3.61240 3.63180 3.63398 3.63672 3.65928 Alpha virt. eigenvalues -- 3.71635 3.72040 3.74675 3.75491 3.80931 Alpha virt. eigenvalues -- 3.80941 3.82372 3.84663 3.85205 3.85583 Alpha virt. eigenvalues -- 3.89882 3.93775 3.97083 4.02738 4.05561 Alpha virt. eigenvalues -- 4.09740 4.12568 4.13309 4.14333 4.19933 Alpha virt. eigenvalues -- 4.20513 4.29734 4.29893 4.32023 4.35029 Alpha virt. eigenvalues -- 4.40075 4.42406 4.44564 4.47735 4.49196 Alpha virt. eigenvalues -- 4.49592 4.50568 4.54470 4.59401 4.61983 Alpha virt. eigenvalues -- 4.64235 4.71798 4.81320 4.83245 4.85975 Alpha virt. eigenvalues -- 4.86474 4.89389 4.90781 4.97724 5.01202 Alpha virt. eigenvalues -- 5.01695 5.05117 5.05770 5.11475 5.17279 Alpha virt. eigenvalues -- 5.25630 5.26622 5.33365 5.35859 5.36482 Alpha virt. eigenvalues -- 5.38265 5.47742 5.55125 5.61322 5.62574 Alpha virt. eigenvalues -- 5.75354 5.75650 5.76943 5.77021 5.88476 Alpha virt. eigenvalues -- 5.98149 6.19904 6.28216 6.30276 6.33717 Alpha virt. eigenvalues -- 6.35758 6.37394 6.56304 6.59187 6.77459 Alpha virt. eigenvalues -- 6.82756 6.92164 7.01776 7.07246 7.14314 Alpha virt. eigenvalues -- 7.28349 7.40075 14.46191 16.14574 16.44278 Alpha virt. eigenvalues -- 18.54093 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -19.12697 -10.27352 -10.17752 -10.17750 -1.05200 1 1 C 1S 0.00042 0.97731 -0.00176 0.00000 -0.11368 2 2S 0.00371 0.01502 0.00218 0.00000 0.24147 3 3S 0.00189 0.05667 0.00143 0.00000 0.06340 4 4S -0.01181 -0.01083 0.06177 0.00000 0.07212 5 5S -0.00768 -0.02759 0.01063 0.00000 -0.08082 6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 6PY 0.00000 0.00000 0.00000 0.00016 0.00000 8 6PZ 0.00042 0.00061 -0.00033 0.00000 0.10443 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00501 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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 0.00001 Gross orbital populations: 1 1 1 C 1S 1.96264 2 2S 0.79288 3 3S 0.20196 4 4S 0.31332 5 5S 0.00466 6 6PX 0.18133 7 6PY 0.31603 8 6PZ 0.32990 9 7PX 0.33768 10 7PY 0.49641 11 7PZ 0.40455 12 8PX 0.08412 13 8PY 0.00164 14 8PZ -0.11131 15 9PX -0.00188 16 9PY -0.01390 17 9PZ -0.01238 18 10D 0 0.01191 19 10D+1 0.00723 20 10D-1 0.01847 21 10D+2 0.00242 22 10D-2 0.00150 23 11D 0 0.00965 24 11D+1 0.03457 25 11D-1 0.07070 26 11D+2 0.00577 27 11D-2 0.01547 28 12D 0 -0.02853 29 12D+1 -0.00893 30 12D-1 0.00088 31 12D+2 0.00118 32 12D-2 0.00471 33 13F 0 0.00298 34 13F+1 0.00315 35 13F-1 0.00642 36 13F+2 0.00119 37 13F-2 0.00086 38 13F+3 0.00065 39 13F-3 0.00095 40 14F 0 -0.00432 41 14F+1 0.00161 42 14F-1 -0.00233 43 14F+2 -0.00416 44 14F-2 0.00088 45 14F+3 -0.00127 46 14F-3 -0.00344 47 2 C 1S 1.96239 48 2S 0.79998 49 3S 0.19188 50 4S 0.34349 51 5S -0.01270 52 6PX 0.30068 53 6PY 0.29436 54 6PZ 0.30601 55 7PX 0.51850 56 7PY 0.49198 57 7PZ 0.51598 58 8PX 0.29971 59 8PY 0.18345 60 8PZ 0.26997 61 9PX 0.00840 62 9PY 0.00847 63 9PZ 0.01062 64 10D 0 0.00046 65 10D+1 0.00414 66 10D-1 0.00433 67 10D+2 0.00431 68 10D-2 0.00034 69 11D 0 0.00594 70 11D+1 0.01433 71 11D-1 0.01264 72 11D+2 0.01095 73 11D-2 0.00358 74 12D 0 0.00867 75 12D+1 0.01935 76 12D-1 -0.00470 77 12D+2 0.00350 78 12D-2 0.00586 79 13F 0 0.00034 80 13F+1 0.00004 81 13F-1 0.00076 82 13F+2 0.00150 83 13F-2 0.00032 84 13F+3 0.00014 85 13F-3 0.00044 86 14F 0 0.00019 87 14F+1 -0.00038 88 14F-1 -0.00104 89 14F+2 0.00312 90 14F-2 0.00114 91 14F+3 -0.00003 92 14F-3 -0.00262 93 3 C 1S 1.96239 94 2S 0.79998 95 3S 0.19188 96 4S 0.34349 97 5S -0.01270 98 6PX 0.30068 99 6PY 0.29436 100 6PZ 0.30601 101 7PX 0.51850 102 7PY 0.49198 103 7PZ 0.51598 104 8PX 0.29971 105 8PY 0.18345 106 8PZ 0.26997 107 9PX 0.00840 108 9PY 0.00847 109 9PZ 0.01062 110 10D 0 0.00046 111 10D+1 0.00414 112 10D-1 0.00433 113 10D+2 0.00431 114 10D-2 0.00034 115 11D 0 0.00594 116 11D+1 0.01433 117 11D-1 0.01264 118 11D+2 0.01095 119 11D-2 0.00358 120 12D 0 0.00867 121 12D+1 0.01935 122 12D-1 -0.00470 123 12D+2 0.00350 124 12D-2 0.00586 125 13F 0 0.00034 126 13F+1 0.00004 127 13F-1 0.00076 128 13F+2 0.00150 129 13F-2 0.00032 130 13F+3 0.00014 131 13F-3 0.00044 132 14F 0 0.00019 133 14F+1 -0.00038 134 14F-1 -0.00104 135 14F+2 0.00312 136 14F-2 0.00114 137 14F+3 -0.00003 138 14F-3 -0.00262 139 4 H 1S 0.27924 140 2S 0.44455 141 3S 0.03980 142 4S -0.00151 143 5PX 0.00117 144 5PY 0.00489 145 5PZ 0.00327 146 6PX 0.00913 147 6PY 0.01316 148 6PZ 0.00419 149 7PX 0.00038 150 7PY 0.01048 151 7PZ -0.00374 152 8D 0 0.00075 153 8D+1 0.00034 154 8D-1 0.00052 155 8D+2 0.00060 156 8D-2 0.00051 157 9D 0 0.00138 158 9D+1 0.00088 159 9D-1 -0.00165 160 9D+2 0.00028 161 9D-2 0.00022 162 5 H 1S 0.27590 163 2S 0.43806 164 3S 0.01376 165 4S -0.00082 166 5PX 0.00482 167 5PY 0.00117 168 5PZ 0.00332 169 6PX 0.00444 170 6PY 0.01292 171 6PZ 0.00932 172 7PX 0.00308 173 7PY -0.00152 174 7PZ 0.00234 175 8D 0 0.00059 176 8D+1 0.00053 177 8D-1 0.00052 178 8D+2 0.00046 179 8D-2 0.00062 180 9D 0 0.00063 181 9D+1 -0.00179 182 9D-1 0.00243 183 9D+2 -0.00050 184 9D-2 0.00059 185 6 H 1S 0.27590 186 2S 0.43806 187 3S 0.01376 188 4S -0.00082 189 5PX 0.00482 190 5PY 0.00117 191 5PZ 0.00332 192 6PX 0.00444 193 6PY 0.01292 194 6PZ 0.00932 195 7PX 0.00308 196 7PY -0.00152 197 7PZ 0.00234 198 8D 0 0.00059 199 8D+1 0.00053 200 8D-1 0.00052 201 8D+2 0.00046 202 8D-2 0.00062 203 9D 0 0.00063 204 9D+1 -0.00179 205 9D-1 0.00243 206 9D+2 -0.00050 207 9D-2 0.00059 208 7 H 1S 0.27924 209 2S 0.44455 210 3S 0.03980 211 4S -0.00151 212 5PX 0.00117 213 5PY 0.00489 214 5PZ 0.00327 215 6PX 0.00913 216 6PY 0.01316 217 6PZ 0.00419 218 7PX 0.00038 219 7PY 0.01048 220 7PZ -0.00374 221 8D 0 0.00075 222 8D+1 0.00034 223 8D-1 0.00052 224 8D+2 0.00060 225 8D-2 0.00051 226 9D 0 0.00138 227 9D+1 0.00088 228 9D-1 -0.00165 229 9D+2 0.00028 230 9D-2 0.00022 231 8 H 1S 0.27590 232 2S 0.43806 233 3S 0.01376 234 4S -0.00082 235 5PX 0.00482 236 5PY 0.00117 237 5PZ 0.00332 238 6PX 0.00444 239 6PY 0.01292 240 6PZ 0.00932 241 7PX 0.00308 242 7PY -0.00152 243 7PZ 0.00234 244 8D 0 0.00059 245 8D+1 0.00053 246 8D-1 0.00052 247 8D+2 0.00046 248 8D-2 0.00062 249 9D 0 0.00063 250 9D+1 -0.00179 251 9D-1 0.00243 252 9D+2 -0.00050 253 9D-2 0.00059 254 9 H 1S 0.27590 255 2S 0.43806 256 3S 0.01376 257 4S -0.00082 258 5PX 0.00482 259 5PY 0.00117 260 5PZ 0.00332 261 6PX 0.00444 262 6PY 0.01292 263 6PZ 0.00932 264 7PX 0.00308 265 7PY -0.00152 266 7PZ 0.00234 267 8D 0 0.00059 268 8D+1 0.00053 269 8D-1 0.00052 270 8D+2 0.00046 271 8D-2 0.00062 272 9D 0 0.00063 273 9D+1 -0.00179 274 9D-1 0.00243 275 9D+2 -0.00050 276 9D-2 0.00059 277 10 O 1S 1.95642 278 2S 0.98372 279 3S 0.25742 280 4S 0.69712 281 5S 0.11927 282 6PX 0.35883 283 6PY 0.52431 284 6PZ 0.41604 285 7PX 0.58530 286 7PY 0.79295 287 7PZ 0.65874 288 8PX 0.40445 289 8PY 0.52005 290 8PZ 0.25108 291 9PX 0.03207 292 9PY 0.06062 293 9PZ 0.00167 294 10D 0 0.00215 295 10D+1 0.00092 296 10D-1 0.00067 297 10D+2 0.00001 298 10D-2 0.00000 299 11D 0 0.00936 300 11D+1 0.00979 301 11D-1 0.00941 302 11D+2 0.00023 303 11D-2 0.00004 304 12D 0 0.00044 305 12D+1 0.00801 306 12D-1 0.01218 307 12D+2 0.00086 308 12D-2 0.00003 309 13F 0 0.00071 310 13F+1 0.00061 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 -0.00090 317 14F+1 0.00120 318 14F-1 0.00255 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 5.025821 0.159550 0.159550 -0.010633 -0.002187 -0.002187 2 C 0.159550 5.230251 0.044753 -0.003734 0.003918 0.003918 3 C 0.159550 0.044753 5.230251 0.405288 0.391623 0.391623 4 H -0.010633 -0.003734 0.405288 0.426693 -0.008925 -0.008925 5 H -0.002187 0.003918 0.391623 -0.008925 0.386409 0.005589 6 H -0.002187 0.003918 0.391623 -0.008925 0.005589 0.386409 7 H -0.010633 0.405288 -0.003734 -0.001757 -0.000011 -0.000011 8 H -0.002187 0.391623 0.003918 -0.000011 -0.000139 -0.002918 9 H -0.002187 0.391623 0.003918 -0.000011 -0.002918 -0.000139 10 O 0.122946 -0.036404 -0.036404 0.010866 -0.002473 -0.002473 7 8 9 10 1 C -0.010633 -0.002187 -0.002187 0.122946 2 C 0.405288 0.391623 0.391623 -0.036404 3 C -0.003734 0.003918 0.003918 -0.036404 4 H -0.001757 -0.000011 -0.000011 0.010866 5 H -0.000011 -0.000139 -0.002918 -0.002473 6 H -0.000011 -0.002918 -0.000139 -0.002473 7 H 0.426693 -0.008925 -0.008925 0.010866 8 H -0.008925 0.386409 0.005589 -0.002473 9 H -0.008925 0.005589 0.386409 -0.002473 10 O 0.010866 -0.002473 -0.002473 8.617356 Mulliken atomic charges: 1 1 C 0.562147 2 C -0.590786 3 C -0.590786 4 H 0.191150 5 H 0.229114 6 H 0.229114 7 H 0.191150 8 H 0.229114 9 H 0.229114 10 O -0.679333 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.562147 2 C 0.058593 3 C 0.058593 10 O -0.679333 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 292.3487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7643 Tot= 3.7643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.2643 YY= -23.6080 ZZ= -29.6259 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5685 YY= 2.2247 ZZ= -3.7932 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0055 XYY= 0.0000 XXY= 0.0000 XXZ= -0.7931 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.7629 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -37.6735 YYYY= -197.0123 ZZZZ= -160.2003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.1933 XXZZ= -28.1981 YYZZ= -59.0531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.195463573213D+02 E-N=-6.897214145061D+02 KE= 1.919985287000D+02 Symmetry A1 KE= 1.400590278628D+02 Symmetry A2 KE= 2.066496661183D+00 Symmetry B1 KE= 5.681626107823D+00 Symmetry B2 KE= 4.419137806825D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -19.126974 29.021893 2 (A1)--O -10.273520 15.919528 3 (A1)--O -10.177518 15.918965 4 (B2)--O -10.177496 15.914297 5 (A1)--O -1.051998 2.695021 6 (A1)--O -0.775518 1.507217 7 (B2)--O -0.715046 1.369117 8 (A1)--O -0.539706 1.773593 9 (B2)--O -0.467411 1.336378 10 (B1)--O -0.465536 1.061391 11 (A1)--O -0.461349 1.664844 12 (A2)--O -0.405174 1.033248 13 (A1)--O -0.403518 1.528454 14 (B2)--O -0.384820 1.209688 15 (B1)--O -0.361456 1.779422 16 (B2)--O -0.262982 2.266209 17 (B1)--V -0.029595 1.695492 18 (A1)--V -0.011725 0.224857 19 (B2)--V 0.010679 0.150581 20 (A1)--V 0.020889 0.133991 21 (B1)--V 0.021155 0.220437 22 (A1)--V 0.038269 0.186832 23 (B2)--V 0.038323 0.121295 24 (A2)--V 0.043429 0.106376 25 (A1)--V 0.063504 0.166791 26 (B1)--V 0.071788 0.197193 27 (A1)--V 0.079097 0.338400 28 (B2)--V 0.084077 0.301600 29 (A1)--V 0.089101 0.301749 30 (B2)--V 0.091134 0.180246 31 (B1)--V 0.102872 0.296225 32 (A2)--V 0.103958 0.198516 33 (A1)--V 0.107263 0.459137 34 (B2)--V 0.111207 0.253418 35 (B1)--V 0.118452 0.352351 36 (B2)--V 0.133019 0.397195 37 (A2)--V 0.142469 0.588018 38 (A1)--V 0.148002 0.496171 39 (A1)--V 0.166276 0.341356 40 (B1)--V 0.177937 0.391678 41 (B2)--V 0.182787 0.488470 42 (A1)--V 0.202348 0.651056 43 (B2)--V 0.205749 0.493051 44 (A1)--V 0.207397 0.633660 45 (A1)--V 0.233958 0.606263 46 (B2)--V 0.249918 0.658631 47 (B1)--V 0.251897 0.552799 48 (A2)--V 0.261857 0.452824 49 (A1)--V 0.273786 0.881290 50 (B2)--V 0.277712 0.597655 51 (B1)--V 0.279151 0.520576 52 (A2)--V 0.280183 0.418807 53 (B1)--V 0.290360 0.399317 54 (A1)--V 0.290777 0.602527 55 (B2)--V 0.299931 0.524923 56 (A1)--V 0.312635 0.605287 57 (B1)--V 0.316713 0.782998 58 (A2)--V 0.324718 0.429560 59 (A1)--V 0.332056 0.759706 60 (B2)--V 0.332606 0.850377 61 (A1)--V 0.333862 0.943813 62 (A2)--V 0.339728 0.850506 63 (B1)--V 0.348261 0.524468 64 (B2)--V 0.352654 0.822404 65 (A1)--V 0.360790 0.751391 66 (B2)--V 0.366441 0.669700 67 (A1)--V 0.400227 0.657062 68 (B2)--V 0.405250 1.681699 69 (A2)--V 0.405593 0.531530 70 (A1)--V 0.415934 0.969383 71 (B2)--V 0.427394 0.552519 72 (A1)--V 0.437974 0.826910 73 (B1)--V 0.447672 0.574484 74 (B2)--V 0.460590 0.625727 75 (B1)--V 0.467313 1.068264 76 (A2)--V 0.494968 0.653329 77 (A1)--V 0.499977 0.759807 78 (B2)--V 0.516477 0.862196 79 (B1)--V 0.525993 0.969772 80 (B2)--V 0.534664 0.926478 81 (A2)--V 0.536489 0.691947 82 (A1)--V 0.539797 2.089637 83 (A1)--V 0.610405 1.475760 84 (B2)--V 0.620485 1.033903 85 (A1)--V 0.630888 1.133746 86 (A2)--V 0.639118 1.021016 87 (A1)--V 0.641492 1.175250 88 (B1)--V 0.664767 0.975129 89 (B2)--V 0.670721 1.531689 90 (A1)--V 0.672005 1.265280 91 (B2)--V 0.693696 1.268004 92 (B1)--V 0.696285 1.316637 93 (A2)--V 0.711524 1.277525 94 (B1)--V 0.728287 1.046631 95 (A1)--V 0.741125 1.211743 96 (B2)--V 0.744395 1.084282 97 (A1)--V 0.754574 1.256549 98 (B1)--V 0.760232 1.140260 99 (A1)--V 0.765750 1.438005 100 (A2)--V 0.767960 1.024876 101 (B2)--V 0.775076 1.512080 102 (A2)--V 0.795033 1.121243 103 (B2)--V 0.801260 1.211375 104 (B1)--V 0.812419 1.048350 105 (A1)--V 0.821105 1.489588 106 (A1)--V 0.856422 1.224919 107 (A1)--V 0.865997 1.576480 108 (A2)--V 0.866023 1.101013 109 (B1)--V 0.874304 1.285114 110 (A2)--V 0.889292 1.294907 111 (B2)--V 0.893120 1.242515 112 (B1)--V 0.924249 1.274148 113 (A1)--V 0.925084 1.617986 114 (B2)--V 0.930440 1.243305 115 (B1)--V 0.950917 1.479785 116 (B2)--V 0.955755 1.293814 117 (A1)--V 0.972952 1.272647 118 (B1)--V 0.979463 1.336467 119 (A2)--V 0.988158 1.200691 120 (B2)--V 1.005424 1.369795 121 (A1)--V 1.019566 1.473871 122 (B2)--V 1.033564 1.401107 123 (A2)--V 1.040423 1.334724 124 (A1)--V 1.073498 1.311376 125 (B1)--V 1.089954 1.285847 126 (B2)--V 1.099631 1.365535 127 (A1)--V 1.103227 1.431567 128 (B2)--V 1.117362 1.464778 129 (B1)--V 1.118496 1.319430 130 (A2)--V 1.131421 1.361118 131 (A1)--V 1.138831 1.561911 132 (A1)--V 1.161780 1.753852 133 (B1)--V 1.162615 1.949544 134 (A2)--V 1.184975 1.415008 135 (B2)--V 1.202955 1.643524 136 (A1)--V 1.238944 1.680228 137 (B2)--V 1.254894 1.806268 138 (A2)--V 1.267795 1.521371 139 (B1)--V 1.305433 1.686892 140 (B2)--V 1.307935 1.825343 141 (A2)--V 1.311331 1.676955 142 (A1)--V 1.326740 2.102244 143 (A1)--V 1.348664 1.902555 144 (B2)--V 1.355281 1.905742 145 (B1)--V 1.360157 1.930078 146 (A1)--V 1.388371 1.931852 147 (A2)--V 1.401229 2.136934 148 (B2)--V 1.412504 2.043460 149 (A1)--V 1.415124 2.019770 150 (B1)--V 1.443228 2.020734 151 (B1)--V 1.466100 1.961981 152 (B2)--V 1.474394 2.249646 153 (A1)--V 1.485565 2.304774 154 (A2)--V 1.488119 1.848274 155 (A1)--V 1.513453 2.225618 156 (B2)--V 1.519232 2.036702 157 (A1)--V 1.555226 2.430289 158 (B2)--V 1.576586 2.253712 159 (A2)--V 1.579644 2.101713 160 (B1)--V 1.580012 2.132620 161 (B1)--V 1.590354 2.184924 162 (B2)--V 1.625973 2.135923 163 (A1)--V 1.636086 2.264644 164 (B2)--V 1.656509 2.439735 165 (A2)--V 1.667532 2.185110 166 (A1)--V 1.675307 2.654392 167 (B1)--V 1.725697 2.515412 168 (A2)--V 1.729548 2.366683 169 (B2)--V 1.748123 2.298480 170 (A1)--V 1.768076 2.419715 171 (B2)--V 1.771655 2.349654 172 (A1)--V 1.801077 2.519644 173 (B1)--V 1.826380 2.419683 174 (B2)--V 1.872040 2.697572 175 (A2)--V 1.873203 2.305555 176 (B1)--V 1.943154 2.503000 177 (A1)--V 1.968514 2.613694 178 (B1)--V 1.985931 2.404944 179 (B2)--V 1.988611 2.424210 180 (A2)--V 1.989034 2.456390 181 (B2)--V 2.007461 2.539690 182 (A1)--V 2.012949 2.601522 183 (A2)--V 2.038086 2.550382 184 (B1)--V 2.079079 2.663684 185 (A1)--V 2.099112 3.104564 186 (B2)--V 2.118323 2.869249 187 (A2)--V 2.151390 2.720490 188 (A1)--V 2.178471 3.072329 189 (B1)--V 2.235726 2.806116 190 (A1)--V 2.242688 3.099702 191 (B2)--V 2.274597 3.074992 192 (B1)--V 2.354151 3.068022 193 (A1)--V 2.386399 3.189838 194 (A2)--V 2.387543 2.963749 195 (B2)--V 2.396271 3.325693 196 (B2)--V 2.417670 3.481449 197 (A1)--V 2.503803 3.487117 198 (B2)--V 2.519310 3.844603 199 (A1)--V 2.566376 4.454709 200 (B1)--V 2.655755 3.973685 201 (A1)--V 2.672697 3.699611 202 (A2)--V 2.730446 3.357710 203 (B2)--V 2.815423 4.523948 204 (A1)--V 2.826753 4.709237 205 (B2)--V 2.826841 4.711018 206 (B1)--V 2.861567 4.675254 207 (A1)--V 2.987500 4.769461 208 (B1)--V 3.035767 4.158008 209 (A2)--V 3.072719 4.465848 210 (B2)--V 3.080261 4.450939 211 (A1)--V 3.099976 4.621297 212 (B2)--V 3.123311 4.256900 213 (A1)--V 3.139543 4.663809 214 (A2)--V 3.154716 4.410557 215 (B1)--V 3.189946 4.730921 216 (B1)--V 3.227702 4.298579 217 (B2)--V 3.272487 4.493027 218 (A2)--V 3.281208 4.202606 219 (B1)--V 3.286331 4.353613 220 (A1)--V 3.298570 4.773210 221 (B2)--V 3.345764 4.747849 222 (A1)--V 3.356891 4.631096 223 (A2)--V 3.374890 4.458828 224 (B2)--V 3.377521 4.406575 225 (B1)--V 3.386598 4.478066 226 (A2)--V 3.457220 4.713807 227 (A1)--V 3.466495 5.126492 228 (A1)--V 3.527540 5.436922 229 (B2)--V 3.548330 5.081316 230 (A1)--V 3.575018 5.148844 231 (B1)--V 3.580306 5.500152 232 (A2)--V 3.612397 4.893456 233 (A2)--V 3.631802 5.009402 234 (B2)--V 3.633978 5.031862 235 (B1)--V 3.636724 4.830055 236 (A1)--V 3.659281 4.845142 237 (B2)--V 3.716346 5.090476 238 (B1)--V 3.720401 4.633799 239 (A1)--V 3.746750 5.785963 240 (B2)--V 3.754913 5.232741 241 (A2)--V 3.809306 4.500551 242 (A1)--V 3.809415 5.312914 243 (B1)--V 3.823719 5.018861 244 (A1)--V 3.846632 5.219162 245 (B1)--V 3.852053 5.129809 246 (B2)--V 3.855827 5.005305 247 (A2)--V 3.898825 5.233764 248 (A2)--V 3.937753 4.643019 249 (A1)--V 3.970828 5.643499 250 (B1)--V 4.027378 5.443049 251 (B2)--V 4.055614 5.486866 252 (A1)--V 4.097403 5.540752 253 (B1)--V 4.125683 5.003714 254 (B2)--V 4.133089 5.465995 255 (A2)--V 4.143326 5.047113 256 (A1)--V 4.199334 6.081941 257 (B2)--V 4.205129 5.124565 258 (B1)--V 4.297339 5.633475 259 (A1)--V 4.298932 5.329439 260 (A1)--V 4.320229 6.018599 261 (B2)--V 4.350294 5.668656 262 (B2)--V 4.400748 5.556116 263 (A2)--V 4.424061 5.293193 264 (A1)--V 4.445644 5.849757 265 (A1)--V 4.477352 6.242497 266 (A2)--V 4.491955 5.680974 267 (B1)--V 4.495915 6.017729 268 (B2)--V 4.505676 5.719381 269 (B1)--V 4.544701 6.565540 270 (B2)--V 4.594011 6.135772 271 (A1)--V 4.619829 6.497310 272 (B2)--V 4.642350 5.796309 273 (A1)--V 4.717980 5.779942 274 (B1)--V 4.813200 5.573539 275 (A1)--V 4.832451 5.967587 276 (A2)--V 4.859750 5.681656 277 (B2)--V 4.864743 6.774664 278 (B1)--V 4.893888 6.881969 279 (A2)--V 4.907806 5.746912 280 (A2)--V 4.977236 5.851820 281 (B2)--V 5.012017 6.375246 282 (A1)--V 5.016948 6.224854 283 (B1)--V 5.051173 6.088162 284 (B2)--V 5.057695 6.656113 285 (A1)--V 5.114753 6.432200 286 (B2)--V 5.172791 6.920551 287 (A2)--V 5.256299 6.177069 288 (B1)--V 5.266223 6.228934 289 (A2)--V 5.333653 6.172001 290 (A1)--V 5.358586 7.190204 291 (B1)--V 5.364821 6.390437 292 (B2)--V 5.382655 6.797678 293 (A1)--V 5.477422 7.623652 294 (B2)--V 5.551249 7.411853 295 (B2)--V 5.613221 7.152486 296 (A1)--V 5.625738 7.158092 297 (B1)--V 5.753540 7.112943 298 (B2)--V 5.756497 7.918154 299 (A1)--V 5.769429 7.093621 300 (A2)--V 5.770209 7.104772 301 (B2)--V 5.884758 7.259832 302 (A1)--V 5.981494 8.516055 303 (B1)--V 6.199044 7.568686 304 (B2)--V 6.282163 7.659350 305 (A2)--V 6.302759 7.648926 306 (A1)--V 6.337171 7.718542 307 (B1)--V 6.357576 7.697057 308 (B2)--V 6.373937 7.688460 309 (A2)--V 6.563036 8.045164 310 (A1)--V 6.591870 8.149762 311 (B1)--V 6.774589 8.353246 312 (A1)--V 6.827556 9.913749 313 (A2)--V 6.921645 9.817166 314 (B2)--V 7.017761 8.729530 315 (A1)--V 7.072461 9.857911 316 (B1)--V 7.143135 10.219790 317 (A1)--V 7.283491 10.840829 318 (B2)--V 7.400752 10.465543 319 (A1)--V 14.461907 38.542497 320 (A1)--V 16.145744 40.660257 321 (B2)--V 16.442780 40.401689 322 (A1)--V 18.540927 45.033720 Total kinetic energy from orbitals= 1.919985287000D+02 1\1\GINC-CNB16\SP\RTD-B3LYP-FC\Aug-CC-pVTZ\C3H6O1\POBMABEJ\18-Jan-2012 \0\\#b3lyp TD=(singlets,nstates=3)/aug-cc-pVTZ SCRF=(IEFPCM,solvent=ch loroform) SCF(maxCyc=200,conver=8) 5D 7F gfinput pop=full guess=read g eom=checkpoint\\Zn12S12 K testing with B3LYP/SBKJ(d) and 6-311+G*\\0,1 \C,0,0.,0.,0.1783401458\C,0,0.,1.2850415058,-0.6138023266\C,0,0.,-1.28 50415058,-0.6138023266\H,0,0.,-2.14340863,0.0524207922\H,0,-0.87619739 14,-1.3229144755,-1.2643126086\H,0,0.8761973914,-1.3229144755,-1.26431 26086\H,0,0.,2.14340863,0.0524207922\H,0,0.8761973914,1.3229144755,-1. 2643126086\H,0,-0.8761973914,1.3229144755,-1.2643126086\O,0,0.,0.,1.39 39413576\\Version=IA64L-G09RevA.02\State=1-A1\HF=-193.2411466\RMSD=1.3 08e-09\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 12 minutes 43.4 seconds. File lengths (MBytes): RWF= 107 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 16:53:34 2012.