Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=RCowp2ZW100.gjf Output=RCowp2ZW100.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/R/Gau-8365.inp -scrdir=/home/vasiliy.znamenskiy/R/ Entering Link 1 = /share/apps//g03/l1.exe PID= 8366. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under 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 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 2-Aug-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7700MB %nosave %chk=RCowp2ZW100.chk --------------------------------------------------- #p ZINDO=(nstates=100,Window=(-20,100)) pop=regular --------------------------------------------------- 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/5=2,12=3,16=1,25=1,41=400000/1,2,8,3; 4/5=3,11=1,35=1/1; 5/5=2,35=1,38=5/2; 8/6=1,10=91,37=-20,38=100/1; 9/41=100,42=1,49=10/14; 6//1; 99/5=1,9=1/99; Leave Link 1 at Sat Aug 2 20:57:04 2008, MaxMem= 1009254400 cpu: 30.5 (Enter /share/apps//g03/l101.exe) --------------------------- RCo + water charge=+2 ZINDO --------------------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 O Co 1 B1 C 2 B2 1 A1 N 2 B3 1 A2 3 D1 0 N 2 B4 4 A3 1 D2 0 N 2 B5 4 A4 5 D3 0 C 4 B6 2 A5 5 D4 0 C 2 B7 4 A6 7 D5 0 C 8 B8 2 A7 4 D6 0 H 3 B9 8 A8 2 D7 0 C 4 B10 7 A9 6 D8 0 C 11 B11 4 A10 7 D9 0 C 7 B12 4 A11 11 D10 0 H 13 B13 7 A12 4 D11 0 C 7 B14 4 A13 11 D12 0 C 6 B15 2 A14 4 D13 0 C 16 B16 6 A15 2 D14 0 C 17 B17 16 A16 6 D15 0 H 18 B18 17 A17 16 D16 0 C 6 B19 2 A18 4 D17 0 H 20 B20 6 A19 2 D18 0 C 5 B21 2 A20 4 D19 0 C 22 B22 5 A21 2 D20 0 H 23 B23 22 A22 5 D21 0 C 5 B24 2 A23 4 D22 0 C 8 B25 2 A24 4 D23 0 C 26 B26 8 A25 2 D24 0 C 26 B27 8 A26 2 D25 0 H 9 B28 8 A27 2 D26 0 N 8 B29 2 A28 4 D27 0 N 2 B30 4 A29 11 D28 0 C 31 B31 2 A30 4 D29 0 C 32 B32 31 A31 2 D30 0 C 31 B33 2 A32 4 D31 0 N 34 B34 31 A33 2 D32 0 H 34 B35 31 A34 2 D33 0 H 5 B36 2 A35 4 D34 0 H 17 B37 16 A36 6 D35 0 C 5 B38 2 A37 4 D36 0 H 22 B39 5 A38 2 D37 0 H 22 B40 5 A39 2 D38 0 H 23 B41 22 A40 5 D39 0 H 27 B42 26 A41 8 D40 0 H 28 B43 26 A42 8 D41 0 H 28 B44 26 A43 8 D42 0 H 9 B45 8 A44 2 D43 0 H 12 B46 11 A45 4 D44 0 H 12 B47 11 A46 4 D45 0 H 15 B48 7 A47 4 D46 0 H 13 B49 7 A48 4 D47 0 H 17 B50 16 A49 6 D48 0 H 31 B51 2 A50 4 D49 0 H 32 B52 31 A51 2 D50 0 H 33 B53 32 A52 31 D51 0 H 18 B54 17 A53 16 D52 0 H 2 B55 4 A54 11 D53 0 H 1 B56 2 A55 4 D54 0 Variables: B1 2.06313 B2 3.28303 B3 1.94016 B4 1.89039 B5 1.89708 B6 1.38895 B7 2.92644 B8 1.50806 B9 1.08221 B10 1.34946 B11 1.50862 B12 1.51263 B13 1.09394 B14 1.36516 B15 1.30076 B16 1.51485 B17 1.54923 B18 1.0896 B19 1.48952 B20 1.09686 B21 2.35295 B22 1.54933 B23 1.0912 B24 1.30357 B25 2.2548 B26 1.36939 B27 1.5118 B28 1.09067 B29 1.35048 B30 4.04968 B31 2.18647 B32 1.36361 B33 1.3454 B34 1.32871 B35 1.0761 B36 2.08008 B37 1.091 B38 1.48659 B39 1.09308 B40 1.08942 B41 1.09666 B42 1.08214 B43 1.09066 B44 1.09405 B45 1.09513 B46 1.09078 B47 1.09517 B48 1.08225 B49 1.0906 B50 1.09671 B51 1.0111 B52 1.07514 B53 1.07664 B54 1.09286 B55 2.64399 B56 0.96554 A1 94.98867 A2 86.21357 A3 171.65625 A4 92.03681 A5 124.25755 A6 71.8312 A7 143.99202 A8 117.32038 A9 111.16396 A10 110.98451 A11 109.63993 A12 109.74799 A13 124.89714 A14 127.63535 A15 110.7362 A16 102.02719 A17 113.13009 A18 119.38515 A19 106.65908 A20 147.29791 A21 69.49765 A22 114.33715 A23 128.99465 A24 68.08717 A25 159.09424 A26 75.8585 A27 111.83185 A28 33.16835 A29 86.486 A30 45.37754 A31 37.27444 A32 26.60756 A33 109.39997 A34 124.35635 A35 119.91782 A36 111.91829 A37 119.10975 A38 102.51773 A39 145.14491 A40 111.44793 A41 118.29338 A42 111.54102 A43 109.74267 A44 109.14917 A45 111.76184 A46 109.19798 A47 118.3142 A48 111.58337 A49 109.96336 A50 151.92521 A51 166.29496 A52 131.53325 A53 109.88459 A54 69.42028 A55 118.43876 D1 46.55731 D2 -41.13485 D3 -45.54215 D4 33.47086 D5 168.811 D6 -170.61331 D7 176.02163 D8 -173.10773 D9 6.08599 D10 1.68188 D11 110.94299 D12 179.70466 D13 22.7003 D14 158.75675 D15 -17.03001 D16 152.41214 D17 -173.71815 D18 107.77689 D19 -20.98469 D20 153.32846 D21 -130.25017 D22 110.76245 D23 -162.40714 D24 -1.46998 D25 177.31662 D26 138.06696 D27 -163.71535 D28 83.557 D29 -136.42288 D30 -179.60306 D31 42.81901 D32 -0.70946 D33 179.02028 D34 -96.25599 D35 -139.59626 D36 -61.18322 D37 46.18484 D38 -105.61658 D39 108.24429 D40 176.6628 D41 130.02297 D42 -111.71156 D43 -103.91446 D44 -133.67566 D45 108.46846 D46 -175.20533 D47 -130.82312 D48 101.42522 D49 43.87313 D50 -179.15911 D51 -179.98689 D52 -86.0718 D53 -94.59498 D54 157.55497 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 16 59 12 14 14 14 12 12 12 1 AtmWgt= 15.9949146 58.9331978 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 0 7 0 2 2 2 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 42.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 4.6270000 0.0000000 0.4037610 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 12 12 12 12 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 0 1 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 12 12 12 1 14 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 0 1 0 0 0 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 14 12 12 12 14 1 1 1 12 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 2 0 0 0 2 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Sat Aug 2 20:57:29 2008, MaxMem= 1009254400 cpu: 21.7 (Enter /share/apps//g03/l202.exe) Stoichiometry C22H27CoN6O(2+) Framework group C1[X(C22H27CoN6O)] Deg. of freedom 165 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.320257 0.107146 -2.200414 2 27 0 -0.007951 0.012252 -0.163269 3 6 0 3.264526 -0.132989 -0.382594 4 7 0 1.352995 1.367339 -0.438545 5 7 0 -1.484428 -1.164979 -0.075448 6 7 0 -1.372786 1.319686 0.000327 7 6 0 1.083330 2.705482 -0.695119 8 6 0 2.571006 -1.334962 -0.476376 9 6 0 3.231967 -2.679320 -0.649810 10 1 0 4.345635 -0.181606 -0.387857 11 6 0 2.681328 1.129515 -0.437553 12 6 0 3.460397 2.414823 -0.567815 13 6 0 2.379268 3.449174 -0.930740 14 1 0 2.447063 3.750331 -1.980227 15 6 0 -0.166194 3.250779 -0.765858 16 6 0 -1.364379 2.537989 -0.455352 17 6 0 -2.775955 3.072856 -0.582433 18 6 0 -3.619292 1.774414 -0.528048 19 1 0 -4.622875 1.932056 -0.134109 20 6 0 -2.748659 0.896061 0.382657 21 1 0 -2.905810 1.232365 1.414796 22 6 0 -3.789594 -1.479524 -0.427053 23 6 0 -3.034208 -2.827304 -0.542347 24 1 0 -3.272501 -3.401054 -1.439417 25 6 0 -1.583587 -2.390170 -0.509455 26 6 0 0.840797 -2.747920 -0.783079 27 6 0 -0.453984 -3.186756 -0.861788 28 6 0 2.062882 -3.597290 -1.048827 29 1 0 4.035704 -2.644145 -1.386240 30 7 0 1.225784 -1.453930 -0.479052 31 7 0 0.608601 0.554006 3.802363 32 6 0 0.348482 -1.192579 2.513016 33 6 0 0.551607 -0.821410 3.809324 34 6 0 0.443518 0.989461 2.540131 35 7 0 0.285666 -0.052494 1.730890 36 1 0 0.438365 2.026005 2.251103 37 1 0 -2.888670 -0.956308 1.444840 38 1 0 -2.909865 3.656138 -1.494643 39 6 0 -2.795403 -0.646860 0.396626 40 1 0 -3.939512 -1.044659 -1.418634 41 1 0 -4.762145 -1.577277 0.054023 42 1 0 -3.238917 -3.476550 0.317439 43 1 0 -0.631094 -4.210453 -1.164618 44 1 0 2.030228 -4.532388 -0.488409 45 1 0 2.104487 -3.863459 -2.109187 46 1 0 3.684782 -2.982226 0.300193 47 1 0 4.256767 2.331713 -1.308548 48 1 0 3.942226 2.642437 0.388971 49 1 0 -0.256928 4.291092 -1.050068 50 1 0 2.431894 4.361865 -0.336063 51 1 0 -3.002674 3.735517 0.261514 52 1 0 0.750035 1.144672 4.610719 53 1 0 0.245099 -2.179745 2.099813 54 1 0 0.657552 -1.401888 4.709866 55 1 0 -3.702013 1.342724 -1.528624 56 1 0 0.429397 0.379238 -2.744879 57 1 0 -0.727446 -0.650572 -2.638957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1984734 0.1889103 0.1430091 Leave Link 202 at Sat Aug 2 20:57:44 2008, MaxMem= 1009254400 cpu: 4.6 (Enter /share/apps//g03/l301.exe) Standard basis: VSTO-6G (5D, 7F) There are 152 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 152 basis functions, 954 primitive gaussians, 153 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1781.3295806907 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Sat Aug 2 20:57:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Generate ZINDO/S integrals. NDO Nuclear repulsion= 1451.461852769286 Hartrees. NBasis= 152 RedAO= F NBF= 152 NBsUse= 152 1.00D-04 NBFU= 152 Leave Link 302 at Sat Aug 2 20:58:20 2008, MaxMem= 1009254400 cpu: 4.2 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Sat Aug 2 20:58:40 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Sat Aug 2 20:59:11 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l401.exe) Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Leave Link 401 at Sat Aug 2 20:59:48 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. IEnd= 100760 IEndB= 100760 NGot=1009254400 MDV=1009193843 LenX=1009193843 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -224.391362578685 DIIS: error= 8.92D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -224.391362578685 IErMin= 1 ErrMin= 8.92D-02 ErrMax= 8.92D-02 EMaxC= 1.00D-01 BMatC= 8.76D-01 BMatP= 8.76D-01 IDIUse=3 WtCom= 1.08D-01 WtEn= 8.92D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.15D-02 MaxDP=9.94D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-02 CP: 9.66D-01 E= -224.472121617573 Delta-E= -0.080759038888 Rises=F Damp=T DIIS: error= 4.61D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -224.472121617573 IErMin= 2 ErrMin= 4.61D-02 ErrMax= 4.61D-02 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 8.76D-01 IDIUse=3 WtCom= 5.39D-01 WtEn= 4.61D-01 Coeff-Com: 0.150D+00 0.850D+00 Coeff-En: 0.486D+00 0.514D+00 Coeff: 0.305D+00 0.695D+00 RMSDP=1.04D-02 MaxDP=4.89D-01 DE=-8.08D-02 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 7.25D-03 CP: 9.91D-01 3.02D-01 E= -226.059858521776 Delta-E= -1.587736904203 Rises=F Damp=F DIIS: error= 5.12D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -226.059858521776 IErMin= 2 ErrMin= 4.61D-02 ErrMax= 5.12D-02 EMaxC= 1.00D-01 BMatC= 2.75D-01 BMatP= 2.13D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.994D-01 0.901D+00 Coeff: 0.000D+00 0.994D-01 0.901D+00 RMSDP=1.88D-02 MaxDP=9.68D-01 DE=-1.59D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.79D-03 CP: 9.35D-01 1.93D+00 1.64D-01 E= -220.014893835585 Delta-E= 6.044964686191 Rises=F Damp=F DIIS: error= 1.22D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -226.059858521776 IErMin= 2 ErrMin= 4.61D-02 ErrMax= 1.22D-01 EMaxC= 1.00D-01 BMatC= 2.05D+00 BMatP= 2.13D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.848D+00 0.152D+00 Coeff: 0.000D+00 0.000D+00 0.848D+00 0.152D+00 RMSDP=1.47D-02 MaxDP=9.45D-01 DE= 6.04D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.66D-03 CP: 9.72D-01 8.73D-01 8.85D-01 6.21D-01 E= -226.764916189129 Delta-E= -6.750022353544 Rises=F Damp=F DIIS: error= 4.04D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -226.764916189129 IErMin= 5 ErrMin= 4.04D-02 ErrMax= 4.04D-02 EMaxC= 1.00D-01 BMatC= 9.96D-02 BMatP= 2.13D-01 IDIUse=3 WtCom= 5.96D-01 WtEn= 4.04D-01 Coeff-Com: -0.825D-01 0.189D+00 0.342D+00-0.731D-01 0.625D+00 Coeff-En: 0.000D+00 0.000D+00 0.595D-01 0.000D+00 0.941D+00 Coeff: -0.492D-01 0.112D+00 0.228D+00-0.435D-01 0.753D+00 RMSDP=3.88D-03 MaxDP=1.41D-01 DE=-6.75D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.03D-03 CP: 9.77D-01 7.07D-01 9.64D-01 3.93D-01 8.34D-01 E= -226.951596482629 Delta-E= -0.186680293500 Rises=F Damp=F DIIS: error= 1.10D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -226.951596482629 IErMin= 6 ErrMin= 1.10D-02 ErrMax= 1.10D-02 EMaxC= 1.00D-01 BMatC= 9.93D-03 BMatP= 9.96D-02 IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01 Coeff-Com: -0.109D-01 0.380D-01-0.643D-01 0.150D-01 0.402D-01 0.982D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.969D-02 0.338D-01-0.573D-01 0.134D-01 0.358D-01 0.984D+00 RMSDP=1.29D-03 MaxDP=5.30D-02 DE=-1.87D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 9.75D-01 7.35D-01 9.44D-01 2.88D-01 8.65D-01 CP: 1.16D+00 E= -226.978726744017 Delta-E= -0.027130261388 Rises=F Damp=F DIIS: error= 5.92D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -226.978726744017 IErMin= 7 ErrMin= 5.92D-03 ErrMax= 5.92D-03 EMaxC= 1.00D-01 BMatC= 2.79D-03 BMatP= 9.93D-03 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.92D-02 Coeff-Com: 0.118D-02 0.105D-01-0.330D-01 0.189D-01-0.361D-01-0.263D+00 Coeff-Com: 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.111D-02 0.988D-02-0.311D-01 0.178D-01-0.340D-01-0.247D+00 Coeff: 0.128D+01 RMSDP=9.15D-04 MaxDP=2.75D-02 DE=-2.71D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 3.27D-04 CP: 9.75D-01 7.50D-01 9.29D-01 2.12D-01 8.70D-01 CP: 1.26D+00 1.68D+00 E= -226.987500304300 Delta-E= -0.008773560283 Rises=F Damp=F DIIS: error= 3.58D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -226.987500304300 IErMin= 8 ErrMin= 3.58D-03 ErrMax= 3.58D-03 EMaxC= 1.00D-01 BMatC= 1.03D-03 BMatP= 2.79D-03 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.58D-02 Coeff-Com: -0.146D-02 0.877D-02 0.418D-02 0.267D-02 0.228D-01-0.285D+00 Coeff-Com: -0.542D-01 0.130D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.141D-02 0.846D-02 0.403D-02 0.258D-02 0.220D-01-0.275D+00 Coeff: -0.523D-01 0.129D+01 RMSDP=5.90D-04 MaxDP=1.89D-02 DE=-8.77D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 9.74D-01 7.62D-01 9.16D-01 1.67D-01 8.76D-01 CP: 1.27D+00 2.16D+00 1.41D+00 E= -226.990447149684 Delta-E= -0.002946845384 Rises=F Damp=F DIIS: error= 9.65D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -226.990447149684 IErMin= 9 ErrMin= 9.65D-04 ErrMax= 9.65D-04 EMaxC= 1.00D-01 BMatC= 8.05D-05 BMatP= 1.03D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.65D-03 Coeff-Com: -0.151D-02 0.104D-02 0.185D-02 0.114D-02 0.865D-02 0.402D-01 Coeff-Com: -0.155D+00-0.325D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-02 0.103D-02 0.183D-02 0.113D-02 0.856D-02 0.399D-01 Coeff: -0.153D+00-0.321D-01 0.113D+01 RMSDP=1.28D-04 MaxDP=4.47D-03 DE=-2.95D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 4.96D-05 CP: 9.74D-01 7.65D-01 9.14D-01 1.61D-01 8.80D-01 CP: 1.26D+00 2.23D+00 1.58D+00 1.39D+00 E= -226.990666648694 Delta-E= -0.000219499010 Rises=F Damp=F DIIS: error= 4.13D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -226.990666648694 IErMin=10 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 8.05D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.327D-03-0.767D-03-0.173D-02 0.266D-03-0.596D-03 0.341D-01 Coeff-Com: 0.142D-01-0.155D+00-0.349D-01 0.114D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.326D-03-0.764D-03-0.173D-02 0.265D-03-0.594D-03 0.340D-01 Coeff: 0.141D-01-0.155D+00-0.348D-01 0.114D+01 RMSDP=5.18D-05 MaxDP=2.64D-03 DE=-2.19D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 2.14D-05 CP: 9.74D-01 7.66D-01 9.14D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.60D+00 1.64D+00 1.46D+00 E= -226.990695994649 Delta-E= -0.000029345955 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -226.990695994649 IErMin=11 ErrMin= 2.49D-04 ErrMax= 2.49D-04 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 6.23D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: 0.163D-03 0.541D-04-0.391D-03-0.104D-03-0.176D-02-0.653D-02 Coeff-Com: 0.189D-01 0.144D-01-0.119D+00-0.365D-01 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.162D-03 0.540D-04-0.390D-03-0.104D-03-0.176D-02-0.651D-02 Coeff: 0.188D-01 0.144D-01-0.119D+00-0.364D-01 0.113D+01 RMSDP=2.29D-05 MaxDP=1.55D-03 DE=-2.93D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.57D-06 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.22D+00 1.61D+00 1.72D+00 1.77D+00 CP: 1.50D+00 E= -226.990701918691 Delta-E= -0.000005924041 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -226.990701918691 IErMin=12 ErrMin= 1.50D-04 ErrMax= 1.50D-04 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 7.02D-07 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.154D-03 0.155D-03 0.442D-03-0.192D-04-0.403D-03-0.461D-02 Coeff-Com: -0.429D-02 0.250D-01 0.343D-01-0.272D+00-0.199D+00 0.142D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.154D-03 0.155D-03 0.442D-03-0.191D-04-0.402D-03-0.461D-02 Coeff: -0.428D-02 0.249D-01 0.342D-01-0.272D+00-0.199D+00 0.142D+01 RMSDP=1.87D-05 MaxDP=1.40D-03 DE=-5.92D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.22D+00 1.61D+00 1.79D+00 1.98D+00 CP: 1.97D+00 1.75D+00 E= -226.990704511089 Delta-E= -0.000002592398 Rises=F Damp=F DIIS: error= 6.09D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -226.990704511089 IErMin=13 ErrMin= 6.09D-05 ErrMax= 6.09D-05 EMaxC= 1.00D-01 BMatC= 3.76D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-04 0.920D-05 0.824D-04-0.818D-05 0.549D-03 0.192D-02 Coeff-Com: -0.366D-02-0.879D-02 0.191D-01 0.451D-01-0.187D+00-0.218D+00 Coeff-Com: 0.135D+01 Coeff: -0.290D-04 0.920D-05 0.824D-04-0.818D-05 0.549D-03 0.192D-02 Coeff: -0.366D-02-0.879D-02 0.191D-01 0.451D-01-0.187D+00-0.218D+00 Coeff: 0.135D+01 RMSDP=9.26D-06 MaxDP=7.07D-04 DE=-2.59D-06 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.22D+00 1.62D+00 1.82D+00 2.07D+00 CP: 2.13D+00 2.17D+00 1.74D+00 E= -226.990705130514 Delta-E= -0.000000619425 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -226.990705130514 IErMin=14 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 6.10D-09 BMatP= 3.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-04-0.382D-04-0.227D-04-0.357D-05 0.174D-03 0.482D-03 Coeff-Com: 0.591D-03-0.403D-02-0.679D-02 0.455D-01 0.325D-01-0.219D+00 Coeff-Com: -0.812D-01 0.123D+01 Coeff: 0.259D-04-0.382D-04-0.227D-04-0.357D-05 0.174D-03 0.482D-03 Coeff: 0.591D-03-0.403D-02-0.679D-02 0.455D-01 0.325D-01-0.219D+00 Coeff: -0.812D-01 0.123D+01 RMSDP=3.68D-06 MaxDP=2.42D-04 DE=-6.19D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 7.58D-07 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.62D+00 1.83D+00 2.09D+00 CP: 2.17D+00 2.30D+00 2.15D+00 1.49D+00 E= -226.990705253027 Delta-E= -0.000000122513 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -226.990705253027 IErMin=15 ErrMin= 8.27D-06 ErrMax= 8.27D-06 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 6.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.277D-04-0.337D-05 0.302D-05-0.482D-04-0.777D-04 Coeff-Com: 0.394D-04 0.117D-02 0.888D-03-0.632D-02 0.340D-02 0.550D-01 Coeff-Com: -0.159D+00-0.107D+00 0.121D+01 Coeff: 0.130D-04-0.277D-04-0.337D-05 0.302D-05-0.482D-04-0.777D-04 Coeff: 0.394D-04 0.117D-02 0.888D-03-0.632D-02 0.340D-02 0.550D-01 Coeff: -0.159D+00-0.107D+00 0.121D+01 RMSDP=1.11D-06 MaxDP=5.78D-05 DE=-1.23D-07 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 3.40D-07 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.62D+00 1.83D+00 2.10D+00 CP: 2.17D+00 2.33D+00 2.27D+00 1.79D+00 1.69D+00 E= -226.990705274070 Delta-E= -0.000000021043 Rises=F Damp=F DIIS: error= 5.59D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -226.990705274070 IErMin=16 ErrMin= 5.59D-06 ErrMax= 5.59D-06 EMaxC= 1.00D-01 BMatC= 6.70D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-06-0.368D-06 0.157D-05 0.402D-06-0.367D-04 0.313D-04 Coeff-Com: -0.388D-03 0.874D-03 0.300D-02-0.758D-02-0.137D-01 0.469D-01 Coeff-Com: 0.234D-01-0.265D+00-0.959D-01 0.131D+01 Coeff: -0.404D-06-0.368D-06 0.157D-05 0.402D-06-0.367D-04 0.313D-04 Coeff: -0.388D-03 0.874D-03 0.300D-02-0.758D-02-0.137D-01 0.469D-01 Coeff: 0.234D-01-0.265D+00-0.959D-01 0.131D+01 RMSDP=7.32D-07 MaxDP=4.06D-05 DE=-2.10D-08 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.96D-07 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.62D+00 1.83D+00 2.10D+00 CP: 2.17D+00 2.34D+00 2.32D+00 1.95D+00 2.31D+00 CP: 1.82D+00 E= -226.990705280407 Delta-E= -0.000000006338 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -226.990705280407 IErMin=17 ErrMin= 3.66D-06 ErrMax= 3.66D-06 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 6.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-05 0.980D-05 0.209D-05-0.970D-06 0.199D-04 0.202D-04 Coeff-Com: 0.132D-03-0.592D-03-0.201D-02 0.569D-02 0.426D-02-0.382D-01 Coeff-Com: 0.436D-01 0.140D+00-0.373D+00-0.402D+00 0.162D+01 Coeff: -0.471D-05 0.980D-05 0.209D-05-0.970D-06 0.199D-04 0.202D-04 Coeff: 0.132D-03-0.592D-03-0.201D-02 0.569D-02 0.426D-02-0.382D-01 Coeff: 0.436D-01 0.140D+00-0.373D+00-0.402D+00 0.162D+01 RMSDP=5.67D-07 MaxDP=3.65D-05 DE=-6.34D-09 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 9.89D-08 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.62D+00 1.83D+00 2.10D+00 CP: 2.17D+00 2.35D+00 2.35D+00 2.04D+00 2.73D+00 CP: 2.74D+00 2.21D+00 E= -226.990705282150 Delta-E= -0.000000001742 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -226.990705282150 IErMin=18 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-05 0.477D-05 0.518D-06-0.156D-06 0.519D-05-0.783D-04 Coeff-Com: 0.122D-03 0.270D-05-0.997D-03-0.234D-04 0.438D-02-0.296D-02 Coeff-Com: -0.843D-02 0.284D-01 0.701D-01-0.193D+00-0.416D+00 0.152D+01 Coeff: -0.177D-05 0.477D-05 0.518D-06-0.156D-06 0.519D-05-0.783D-04 Coeff: 0.122D-03 0.270D-05-0.997D-03-0.234D-04 0.438D-02-0.296D-02 Coeff: -0.843D-02 0.284D-01 0.701D-01-0.193D+00-0.416D+00 0.152D+01 RMSDP=3.40D-07 MaxDP=2.29D-05 DE=-1.74D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.14D-07 CP: 9.74D-01 7.66D-01 9.13D-01 1.63D-01 8.81D-01 CP: 1.25D+00 2.23D+00 1.62D+00 1.83D+00 2.10D+00 CP: 2.17D+00 2.35D+00 2.35D+00 2.08D+00 2.95D+00 CP: 3.00D+00 3.00D+00 1.95D+00 E= -226.990705281741 Delta-E= 0.000000000408 Rises=F Damp=F DIIS: error= 8.70D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=18 EnMin= -226.990705282150 IErMin=19 ErrMin= 8.70D-07 ErrMax= 8.70D-07 EMaxC= 1.00D-01 BMatC= 2.15D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-06-0.123D-05-0.103D-05 0.418D-06-0.418D-05-0.414D-05 Coeff-Com: -0.700D-04 0.190D-03 0.959D-03-0.279D-02-0.265D-02 0.145D-01 Coeff-Com: -0.360D-02-0.650D-01 0.683D-01 0.244D+00-0.476D+00-0.233D+00 Coeff-Com: 0.146D+01 Coeff: 0.324D-06-0.123D-05-0.103D-05 0.418D-06-0.418D-05-0.414D-05 Coeff: -0.700D-04 0.190D-03 0.959D-03-0.279D-02-0.265D-02 0.145D-01 Coeff: -0.360D-02-0.650D-01 0.683D-01 0.244D+00-0.476D+00-0.233D+00 Coeff: 0.146D+01 RMSDP=1.88D-07 MaxDP=1.21D-05 DE= 4.08D-10 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -226.990705281114 Delta-E= 0.000000000627 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=18 EnMin= -226.990705282150 IErMin=20 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 2.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-06-0.966D-06-0.974D-06 0.330D-07-0.163D-05 0.223D-04 Coeff-Com: -0.226D-04-0.334D-04 0.351D-03-0.166D-03-0.934D-03 0.390D-03 Coeff-Com: 0.377D-02-0.692D-02-0.288D-01 0.459D-01 0.747D-01-0.268D+00 Coeff-Com: -0.160D+00 0.134D+01 Coeff: 0.384D-06-0.966D-06-0.974D-06 0.330D-07-0.163D-05 0.223D-04 Coeff: -0.226D-04-0.334D-04 0.351D-03-0.166D-03-0.934D-03 0.390D-03 Coeff: 0.377D-02-0.692D-02-0.288D-01 0.459D-01 0.747D-01-0.268D+00 Coeff: -0.160D+00 0.134D+01 RMSDP=9.77D-08 MaxDP=5.86D-06 DE= 6.27D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 9.77D-08 CP: 1.00D+00 E= -226.990705280660 Delta-E= 0.000000000454 Rises=F Damp=F DIIS: error= 7.38D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -226.990705282150 IErMin=20 ErrMin= 7.38D-08 ErrMax= 7.38D-08 EMaxC= 1.00D-01 BMatC= 5.90D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.150D-06-0.165D-06-0.938D-07 0.261D-06 0.299D-05 0.169D-04 Coeff-Com: -0.492D-04-0.112D-03 0.498D-03 0.497D-03-0.259D-02-0.164D-03 Coeff-Com: 0.110D-01-0.478D-02-0.351D-01 0.337D-01 0.983D-01-0.233D+00 Coeff-Com: -0.404D-01 0.117D+01 Coeff: 0.150D-06-0.165D-06-0.938D-07 0.261D-06 0.299D-05 0.169D-04 Coeff: -0.492D-04-0.112D-03 0.498D-03 0.497D-03-0.259D-02-0.164D-03 Coeff: 0.110D-01-0.478D-02-0.351D-01 0.337D-01 0.983D-01-0.233D+00 Coeff: -0.404D-01 0.117D+01 RMSDP=2.09D-08 MaxDP=9.33D-07 DE= 4.54D-10 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.19D+00 E= -226.990705280580 Delta-E= 0.000000000080 Rises=F Damp=F DIIS: error= 1.60D-08 at cycle 22 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -226.990705282150 IErMin=20 ErrMin= 1.60D-08 ErrMax= 1.60D-08 EMaxC= 1.00D-01 BMatC= 4.48D-14 BMatP= 5.90D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-07 0.188D-06 0.223D-07-0.285D-05 0.287D-06 0.902D-05 Coeff-Com: -0.156D-05-0.562D-04-0.364D-05 0.417D-03-0.615D-03-0.113D-02 Coeff-Com: 0.555D-02 0.305D-02-0.249D-01 0.202D-01 0.554D-01-0.125D+00 Coeff-Com: -0.159D+00 0.123D+01 Coeff: -0.126D-07 0.188D-06 0.223D-07-0.285D-05 0.287D-06 0.902D-05 Coeff: -0.156D-05-0.562D-04-0.364D-05 0.417D-03-0.615D-03-0.113D-02 Coeff: 0.555D-02 0.305D-02-0.249D-01 0.202D-01 0.554D-01-0.125D+00 Coeff: -0.159D+00 0.123D+01 RMSDP=4.62D-09 MaxDP=1.42D-07 DE= 8.03D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -226.990705281 A.U. after 22 cycles Convg = 0.4622D-08 -V/T = 0.9290 S**2 = 0.0000 KE=-3.198199404437D+03 PE= 1.370256086375D-06 EE= 1.519746845017D+03 Leave Link 502 at Sat Aug 2 21:01:11 2008, MaxMem= 1009254400 cpu: 178.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 60 100 NBasis= 152 NAE= 79 NBE= 79 NFC= 59 NFV= 52 NROrb= 41 NOA= 20 NOB= 20 NVA= 21 NVB= 21 Leave Link 801 at Sat Aug 2 21:01:26 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l914.exe) RHF ground state MDV=1009254400 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 800 roots to seek: 400 dimension of matrix: 840 Iteration 1 Dimension 400 NMult 400 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 400 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. New state 1 was old state 73 New state 2 was old state 43 New state 3 was old state 69 New state 4 was old state 1 New state 5 was old state 1 New state 6 was old state 16 New state 7 was old state 30 New state 8 was old state 5 New state 9 was old state 2 New state 10 was old state 7 New state 11 was old state 2 New state 13 was old state 9 New state 14 was old state 4 New state 15 was old state 8 New state 16 was old state 4 New state 17 was old state 10 New state 18 was old state 15 New state 19 was old state 6 New state 20 was old state 11 New state 21 was old state 16 New state 22 was old state 13 New state 23 was old state 14 New state 24 was old state 20 New state 25 was old state 21 New state 26 was old state 19 New state 27 was old state 23 New state 28 was old state 23 New state 29 was old state 45 New state 30 was old state 21 New state 31 was old state 24 New state 32 was old state 53 New state 33 was old state 34 New state 34 was old state 25 New state 35 was old state 49 New state 36 was old state 34 New state 37 was old state 27 New state 38 was old state 24 New state 39 was old state 22 New state 40 was old state 28 New state 41 was old state 38 New state 42 was old state 31 New state 43 was old state 31 New state 44 was old state 42 New state 45 was old state 122 New state 46 was old state 33 New state 47 was old state 48 New state 48 was old state 59 New state 49 was old state 55 New state 50 was old state 55 New state 51 was old state 32 New state 52 was old state 29 New state 53 was old state 36 New state 54 was old state 32 New state 55 was old state 62 New state 56 was old state 122 New state 57 was old state 61 New state 58 was old state 46 New state 59 was old state 52 New state 60 was old state 71 New state 61 was old state 54 New state 62 was old state 78 New state 63 was old state 39 New state 64 was old state 75 New state 65 was old state 75 New state 66 was old state 83 New state 67 was old state 78 New state 68 was old state 86 New state 69 was old state 80 New state 70 was old state 99 New state 71 was old state 40 New state 73 was old state 109 New state 74 was old state 50 New state 75 was old state 44 New state 76 was old state 101 New state 77 was old state 56 New state 78 was old state 101 New state 79 was old state 60 New state 80 was old state 78 New state 81 was old state 64 New state 82 was old state 90 New state 83 was old state 87 New state 84 was old state 50 New state 85 was old state 66 New state 86 was old state 65 New state 87 was old state 50 New state 88 was old state 70 New state 89 was old state 133 New state 90 was old state 130 New state 91 was old state 66 New state 92 was old state 81 New state 93 was old state 58 New state 94 was old state 53 New state 95 was old state 79 New state 96 was old state 120 New state 97 was old state 79 New state 98 was old state 95 New state 99 was old state 57 New state 100 was old state 81 Excitation Energies [eV] at current iteration: Root 1 : 2.017589256681931 Root 2 : 2.094780274048242 Root 3 : 2.880628082700901 Root 4 : 2.912564413528037 Root 5 : 3.103773857334505 Root 6 : 3.437364909578093 Root 7 : 3.605123151331842 Root 8 : 3.955800202644675 Root 9 : 4.039534458610654 Root 10 : 4.279714963057852 Root 11 : 4.354856139260820 Root 12 : 4.459811878359341 Root 13 : 4.740357553999683 Root 14 : 4.842622718823939 Root 15 : 4.910532272845548 Root 16 : 4.925340813951032 Root 17 : 4.963551381874208 Root 18 : 4.977610787525103 Root 19 : 5.026220337426060 Root 20 : 5.163968957373103 Root 21 : 5.342221684578750 Root 22 : 5.363249507886576 Root 23 : 5.624038477941896 Root 24 : 5.665056306399667 Root 25 : 5.736075749437132 Root 26 : 5.786318652775854 Root 27 : 5.921365265852391 Root 28 : 5.978705574264916 Root 29 : 6.022595542396586 Root 30 : 6.096331636778933 Root 31 : 6.147705088782117 Root 32 : 6.163754829233864 Root 33 : 6.176309513127364 Root 34 : 6.206175191515547 Root 35 : 6.219012386569217 Root 36 : 6.248027618708940 Root 37 : 6.263090920651322 Root 38 : 6.314746633803883 Root 39 : 6.402080813479215 Root 40 : 6.404360088416722 Root 41 : 6.439618783236631 Root 42 : 6.545256559728752 Root 43 : 6.566220510594470 Root 44 : 6.628708949665433 Root 45 : 6.640275929911119 Root 46 : 6.686722745103511 Root 47 : 6.698109695052009 Root 48 : 6.717084371647021 Root 49 : 6.780084425659161 Root 50 : 6.805687890812385 Root 51 : 6.865849587229325 Root 52 : 6.873392308947968 Root 53 : 6.911951562144942 Root 54 : 6.941867723827094 Root 55 : 7.065419542951979 Root 56 : 7.095122177933511 Root 57 : 7.124921452452512 Root 58 : 7.167609216759244 Root 59 : 7.199690979628745 Root 60 : 7.213063137886599 Root 61 : 7.254641743300913 Root 62 : 7.311425136094575 Root 63 : 7.366759170466008 Root 64 : 7.393721396625834 Root 65 : 7.400562940272022 Root 66 : 7.446048568182434 Root 67 : 7.493025132774895 Root 68 : 7.518959311314654 Root 69 : 7.523286539228358 Root 70 : 7.579012748702008 Root 71 : 7.590484542205838 Root 72 : 7.631746499591672 Root 73 : 7.639260765363917 Root 74 : 7.682443864894832 Root 75 : 7.690453809244657 Root 76 : 7.704025787598512 Root 77 : 7.734714849389476 Root 78 : 7.744487561738826 Root 79 : 7.752551618806605 Root 80 : 7.761049332859398 Root 81 : 7.803741819318789 Root 82 : 7.804631259339728 Root 83 : 7.833556373999613 Root 84 : 7.836756919292736 Root 85 : 7.852055561822834 Root 86 : 7.874903325599242 Root 87 : 7.895845512232849 Root 88 : 7.910960243540881 Root 89 : 7.930034837880235 Root 90 : 7.995505261946950 Root 91 : 8.000293203435371 Root 92 : 8.031954442950362 Root 93 : 8.055796855251206 Root 94 : 8.076140907990052 Root 95 : 8.089714986911885 Root 96 : 8.127807322408172 Root 97 : 8.172731321740162 Root 98 : 8.197908995508529 Root 99 : 8.208391765997245 Root 100 : 8.240977511783520 Root 101 : 8.261035117332186 Root 102 : 8.275781704507468 Root 103 : 8.308701909741442 Root 104 : 8.341246191919851 Root 105 : 8.348915187382930 Root 106 : 8.420244305960249 Root 107 : 8.434474417712289 Root 108 : 8.445202943649534 Root 109 : 8.482733204090351 Root 110 : 8.494727304483737 Root 111 : 8.515598898705596 Root 112 : 8.580809386353026 Root 113 : 8.593664539183607 Root 114 : 8.652349455269823 Root 115 : 8.674094124326590 Root 116 : 8.694182345428429 Root 117 : 8.709177140824607 Root 118 : 8.728027993105508 Root 119 : 8.774816183009303 Root 120 : 8.778839306240288 Root 121 : 8.803688319892501 Root 122 : 8.812956137370422 Root 123 : 8.832136909726154 Root 124 : 8.839445611418105 Root 125 : 8.849799658411255 Root 126 : 8.870868326084539 Root 127 : 8.899093053456616 Root 128 : 8.907404350391984 Root 129 : 8.932892326073897 Root 130 : 8.940645065647502 Root 131 : 8.964072795596019 Root 132 : 8.973070345979693 Root 133 : 8.982564429967143 Root 134 : 8.998777305120887 Root 135 : 9.013331250527422 Root 136 : 9.017543661771565 Root 137 : 9.030283703837798 Root 138 : 9.042543880741317 Root 139 : 9.048347507314704 Root 140 : 9.086290760426618 Root 141 : 9.092401072173892 Root 142 : 9.095992774676667 Root 143 : 9.123371591965959 Root 144 : 9.148256572324167 Root 145 : 9.158301318508105 Root 146 : 9.174796649257257 Root 147 : 9.182134876036057 Root 148 : 9.196013909523133 Root 149 : 9.210708428884065 Root 150 : 9.219693930498700 Root 151 : 9.244510047609570 Root 152 : 9.269088159524063 Root 153 : 9.279956939316067 Root 154 : 9.299020777610814 Root 155 : 9.303976397646766 Root 156 : 9.349493514126870 Root 157 : 9.364747385189133 Root 158 : 9.374732276472924 Root 159 : 9.383217363390367 Root 160 : 9.388318898078991 Root 161 : 9.406705448041475 Root 162 : 9.420545867282449 Root 163 : 9.422024129973336 Root 164 : 9.427093784606750 Root 165 : 9.453295213307308 Root 166 : 9.463373806013731 Root 167 : 9.485907329652203 Root 168 : 9.497292114453113 Root 169 : 9.500563263893048 Root 170 : 9.517369101709741 Root 171 : 9.525180599216039 Root 172 : 9.547391480667496 Root 173 : 9.554122400630675 Root 174 : 9.571534758040748 Root 175 : 9.604407333519015 Root 176 : 9.622027154215994 Root 177 : 9.633660907846279 Root 178 : 9.647108628931512 Root 179 : 9.653873947215409 Root 180 : 9.684813289642038 Root 181 : 9.692353617778702 Root 182 : 9.735084021961853 Root 183 : 9.755789546160200 Root 184 : 9.764129049350304 Root 185 : 9.782119138400885 Root 186 : 9.792665308666658 Root 187 : 9.804347014260692 Root 188 : 9.826310635348650 Root 189 : 9.833353555037355 Root 190 : 9.840521198179049 Root 191 : 9.854657310357794 Root 192 : 9.879517486582310 Root 193 : 9.936246881308225 Root 194 : 9.953347792152982 Root 195 : 9.997992805792475 Root 196 : 10.012161145743690 Root 197 : 10.027787582569020 Root 198 : 10.068505124993640 Root 199 : 10.081633880487810 Root 200 : 10.104962383288180 Root 201 : 10.130955674439230 Root 202 : 10.139341354851110 Root 203 : 10.158612507702400 Root 204 : 10.163765533796250 Root 205 : 10.170517252981720 Root 206 : 10.199130671206220 Root 207 : 10.209409581281900 Root 208 : 10.238869594321230 Root 209 : 10.255780983843800 Root 210 : 10.293676074756950 Root 211 : 10.319590667834250 Root 212 : 10.325284093933040 Root 213 : 10.338272449764450 Root 214 : 10.350197805063150 Root 215 : 10.372259131429540 Root 216 : 10.399572613539490 Root 217 : 10.430687287683240 Root 218 : 10.431560285401600 Root 219 : 10.448772923369370 Root 220 : 10.454802421769070 Root 221 : 10.468607714307760 Root 222 : 10.506550829218940 Root 223 : 10.527669010876810 Root 224 : 10.536656822020150 Root 225 : 10.546102622262990 Root 226 : 10.549185094281910 Root 227 : 10.558388104492230 Root 228 : 10.600319544618940 Root 229 : 10.608354748749110 Root 230 : 10.611965093596870 Root 231 : 10.618548787521120 Root 232 : 10.679988526166070 Root 233 : 10.686089449605310 Root 234 : 10.715236435189050 Root 235 : 10.754535739608380 Root 236 : 10.782027531051980 Root 237 : 10.787231320166070 Root 238 : 10.793331082291770 Root 239 : 10.806547465793580 Root 240 : 10.867195118160140 Root 241 : 10.882713870765980 Root 242 : 10.918610092321180 Root 243 : 10.941023584756630 Root 244 : 10.943020787353550 Root 245 : 10.991149170496840 Root 246 : 10.996218223120860 Root 247 : 10.999546324096680 Root 248 : 11.020936831283530 Root 249 : 11.033968049425990 Root 250 : 11.046426959893130 Root 251 : 11.048414122060750 Root 252 : 11.052721421965690 Root 253 : 11.073083666455890 Root 254 : 11.095462174951120 Root 255 : 11.101837794285780 Root 256 : 11.134178850649060 Root 257 : 11.145154785230520 Root 258 : 11.150781255379250 Root 259 : 11.158876789293240 Root 260 : 11.187011354176060 Root 261 : 11.209912688038300 Root 262 : 11.234159333327000 Root 263 : 11.243698067884510 Root 264 : 11.273417234249960 Root 265 : 11.282040649041240 Root 266 : 11.286804239659860 Root 267 : 11.296610134461400 Root 268 : 11.298478717587330 Root 269 : 11.307520755852090 Root 270 : 11.312805388675500 Root 271 : 11.358673882567720 Root 272 : 11.364167218335180 Root 273 : 11.385753333885630 Root 274 : 11.423370460063520 Root 275 : 11.436482638362200 Root 276 : 11.447876496671560 Root 277 : 11.456578305610720 Root 278 : 11.485331028938530 Root 279 : 11.513236041416610 Root 280 : 11.536036519538800 Root 281 : 11.540792297377720 Root 282 : 11.562814687125060 Root 283 : 11.619005781999920 Root 284 : 11.638802226234890 Root 285 : 11.650608332520500 Root 286 : 11.684754731685520 Root 287 : 11.691038764977400 Root 288 : 11.702168118509800 Root 289 : 11.705263437378550 Root 290 : 11.727330377657940 Root 291 : 11.741039885592820 Root 292 : 11.748806194499570 Root 293 : 11.766388709154760 Root 294 : 11.791216326571070 Root 295 : 11.795435694010760 Root 296 : 11.823548700975550 Root 297 : 11.836587795508470 Root 298 : 11.871214467646800 Root 299 : 11.877620202103920 Root 300 : 11.884335141996990 Root 301 : 11.897579230192400 Root 302 : 11.921744328705410 Root 303 : 11.926801243786360 Root 304 : 11.967202757382300 Root 305 : 11.992508104878760 Root 306 : 12.002622222431890 Root 307 : 12.034714141276530 Root 308 : 12.057555209852250 Root 309 : 12.062860306992680 Root 310 : 12.078644560502450 Root 311 : 12.097142299637460 Root 312 : 12.108077008421880 Root 313 : 12.126344925346950 Root 314 : 12.134242063961470 Root 315 : 12.145717206437950 Root 316 : 12.152930500083350 Root 317 : 12.159233279616460 Root 318 : 12.213391040211000 Root 319 : 12.222118945296040 Root 320 : 12.234680788738770 Root 321 : 12.247539066146660 Root 322 : 12.274182260463040 Root 323 : 12.293922064161990 Root 324 : 12.313165619599140 Root 325 : 12.322464867040780 Root 326 : 12.324584137793940 Root 327 : 12.342588592369520 Root 328 : 12.359578124064780 Root 329 : 12.376849347666470 Root 330 : 12.385273940559340 Root 331 : 12.439412559431300 Root 332 : 12.443206722652800 Root 333 : 12.458965925126700 Root 334 : 12.477127064249050 Root 335 : 12.496375234977190 Root 336 : 12.523955395796260 Root 337 : 12.533594395594580 Root 338 : 12.564557746528370 Root 339 : 12.568503314130960 Root 340 : 12.592655596971930 Root 341 : 12.598925184422190 Root 342 : 12.629914220389740 Root 343 : 12.631625427546500 Root 344 : 12.635770754477110 Root 345 : 12.680493545417900 Root 346 : 12.706587367112250 Root 347 : 12.728724800556780 Root 348 : 12.753996552659720 Root 349 : 12.799464056922090 Root 350 : 12.811932592796630 Root 351 : 12.840350876572050 Root 352 : 12.861186816165670 Root 353 : 12.880902460718640 Root 354 : 12.883069477478590 Root 355 : 12.917102654042040 Root 356 : 12.921070458534840 Root 357 : 12.952017290015400 Root 358 : 12.970918441676770 Root 359 : 12.995346111955240 Root 360 : 13.029832674366850 Root 361 : 13.044111061810890 Root 362 : 13.053786382723360 Root 363 : 13.078329710381560 Root 364 : 13.085356607215210 Root 365 : 13.105938848193390 Root 366 : 13.124850713230320 Root 367 : 13.133881900424780 Root 368 : 13.152466438021430 Root 369 : 13.160152292052360 Root 370 : 13.183081567246600 Root 371 : 13.227204304106650 Root 372 : 13.255681671571360 Root 373 : 13.283144604889490 Root 374 : 13.298752177370690 Root 375 : 13.321107973382710 Root 376 : 13.362393770725310 Root 377 : 13.380760713775940 Root 378 : 13.405963119432150 Root 379 : 13.428132354986930 Root 380 : 13.450494621247880 Root 381 : 13.458122665774860 Root 382 : 13.468805320213670 Root 383 : 13.478723757505300 Root 384 : 13.485550700607490 Root 385 : 13.532778718988520 Root 386 : 13.533562426641670 Root 387 : 13.561234941194640 Root 388 : 13.617680443126500 Root 389 : 13.637398429861090 Root 390 : 13.649651272093610 Root 391 : 13.702812857173040 Root 392 : 13.733545774588290 Root 393 : 13.765945680748460 Root 394 : 13.782329691262990 Root 395 : 13.789186297236140 Root 396 : 13.908714874414010 Root 397 : 13.923390482171940 Root 398 : 13.990305321400750 Root 399 : 14.033461544951240 Root 400 : 14.253644160544480 Iteration 2 Dimension 420 NMult 420 CISAX: IP= 4 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 not converged, maximum delta is 0.004127701857741 Root 2 not converged, maximum delta is 0.007768695019322 Root 3 not converged, maximum delta is 0.005481200237707 Root 4 not converged, maximum delta is 0.007203874587303 Root 5 not converged, maximum delta is 0.004749107401160 Root 6 not converged, maximum delta is 0.012053039726484 Root 7 not converged, maximum delta is 0.015895513762165 Root 8 not converged, maximum delta is 0.010162873954410 Root 9 not converged, maximum delta is 0.013303916571539 Root 10 not converged, maximum delta is 0.007792108282257 Root 11 not converged, maximum delta is 0.007865903329523 Root 12 not converged, maximum delta is 0.012357659875300 Root 13 not converged, maximum delta is 0.001327268532678 Root 14 not converged, maximum delta is 0.001463555117304 Root 15 not converged, maximum delta is 0.002432089341134 Root 16 not converged, maximum delta is 0.001703217139811 Root 17 not converged, maximum delta is 0.017009222661703 Root 18 not converged, maximum delta is 0.016802804817822 Root 19 not converged, maximum delta is 0.003033495608276 Root 20 not converged, maximum delta is 0.008719750172461 Root 21 not converged, maximum delta is 0.039716768787996 Root 22 not converged, maximum delta is 0.035362573075845 Root 23 not converged, maximum delta is 0.004359081466182 Root 24 not converged, maximum delta is 0.006451728203837 Root 25 not converged, maximum delta is 0.004159452002840 Root 26 not converged, maximum delta is 0.004777576621139 Root 27 not converged, maximum delta is 0.004979438905492 Root 28 not converged, maximum delta is 0.007259145852397 Root 29 not converged, maximum delta is 0.013675806306380 Root 30 not converged, maximum delta is 0.002909318543366 Root 31 not converged, maximum delta is 0.003866575319052 Root 32 not converged, maximum delta is 0.008116222896889 Root 33 not converged, maximum delta is 0.002923629727128 Root 34 not converged, maximum delta is 0.005778968444408 Root 35 not converged, maximum delta is 0.005922279114894 Root 36 not converged, maximum delta is 0.008093905215755 Root 37 not converged, maximum delta is 0.008009788323904 Root 38 not converged, maximum delta is 0.001572855092935 Root 39 not converged, maximum delta is 0.102914700128908 Root 40 not converged, maximum delta is 0.220698654288476 Root 41 not converged, maximum delta is 0.006578554225863 Root 42 not converged, maximum delta is 0.012872884463774 Root 43 not converged, maximum delta is 0.011015552598622 Root 44 not converged, maximum delta is 0.010473750024750 Root 45 not converged, maximum delta is 0.010830168317522 Root 46 not converged, maximum delta is 0.045713191250630 Root 47 not converged, maximum delta is 0.036848601567354 Root 48 not converged, maximum delta is 0.007951622984767 Root 49 not converged, maximum delta is 0.010591548804088 Root 50 not converged, maximum delta is 0.009320185359024 Root 51 not converged, maximum delta is 0.007612217769924 Root 52 not converged, maximum delta is 0.003218954931146 Root 53 not converged, maximum delta is 0.007050091305594 Root 54 not converged, maximum delta is 0.005827221967749 Root 55 not converged, maximum delta is 0.004581012275431 Root 56 not converged, maximum delta is 0.002755531531291 Root 57 not converged, maximum delta is 0.003723920703576 Root 58 not converged, maximum delta is 0.026681715542101 Root 59 not converged, maximum delta is 0.036679502662637 Root 60 not converged, maximum delta is 0.017952328425940 Root 61 not converged, maximum delta is 0.005682685637541 Root 62 not converged, maximum delta is 0.003069375572470 Root 63 not converged, maximum delta is 0.007522571315089 Root 64 not converged, maximum delta is 0.087462547432123 Root 65 not converged, maximum delta is 0.050367753587025 Root 66 not converged, maximum delta is 0.010188906879301 Root 67 not converged, maximum delta is 0.003103355896601 Root 68 not converged, maximum delta is 0.005451316047552 Root 69 not converged, maximum delta is 0.006091864285084 Root 70 not converged, maximum delta is 0.009463562695735 Root 71 not converged, maximum delta is 0.010290767793188 Root 72 not converged, maximum delta is 0.019880852623581 Root 73 not converged, maximum delta is 0.014863803849825 Root 74 not converged, maximum delta is 0.019500760965487 Root 75 not converged, maximum delta is 0.025512510747373 Root 76 not converged, maximum delta is 0.025692593709749 Root 77 not converged, maximum delta is 0.030211058023308 Root 78 not converged, maximum delta is 0.028209919328136 Root 79 not converged, maximum delta is 0.041821135479959 Root 80 not converged, maximum delta is 0.053689284699573 Root 81 not converged, maximum delta is 0.033337626395314 Root 82 not converged, maximum delta is 0.023504695550993 Root 83 not converged, maximum delta is 0.046049466664328 Root 84 not converged, maximum delta is 0.067749047815339 Root 85 not converged, maximum delta is 0.032367222032194 Root 86 not converged, maximum delta is 0.066693579158442 Root 87 not converged, maximum delta is 0.116389164959826 Root 88 not converged, maximum delta is 0.217045474803354 Root 89 not converged, maximum delta is 0.117984101633465 Root 90 not converged, maximum delta is 0.033416792467117 Root 91 not converged, maximum delta is 0.042512552580268 Root 92 not converged, maximum delta is 0.032381877725789 Root 93 not converged, maximum delta is 0.092659889120465 Root 94 not converged, maximum delta is 0.083934818914794 Root 95 not converged, maximum delta is 0.034180612899225 Root 96 not converged, maximum delta is 0.026426465035562 Root 97 not converged, maximum delta is 0.188091056994390 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.177384263207698 Root 99 not converged, maximum delta is 0.045127947936424 New state 100 was old state 98 Root 100 not converged, maximum delta is 0.183064983006329 Excitation Energies [eV] at current iteration: Root 1 : 2.016059130625906 Change is -0.001530126056025 Root 2 : 2.092523943230476 Change is -0.002256330817766 Root 3 : 2.880428568756969 Change is -0.000199513943933 Root 4 : 2.911287978955099 Change is -0.001276434572938 Root 5 : 3.102571160372221 Change is -0.001202696962284 Root 6 : 3.432143693077309 Change is -0.005221216500784 Root 7 : 3.596995147781858 Change is -0.008128003549984 Root 8 : 3.954573771776880 Change is -0.001226430867796 Root 9 : 4.034127262414086 Change is -0.005407196196568 Root 10 : 4.277791723167729 Change is -0.001923239890123 Root 11 : 4.353676923424825 Change is -0.001179215835995 Root 12 : 4.455543091439057 Change is -0.004268786920284 Root 13 : 4.740279251708965 Change is -0.000078302290718 Root 14 : 4.842449359749702 Change is -0.000173359074236 Root 15 : 4.910386190319524 Change is -0.000146082526024 Root 16 : 4.925215393452945 Change is -0.000125420498088 Root 17 : 4.962891114461930 Change is -0.000660267412279 Root 18 : 4.977215251148978 Change is -0.000395536376125 Root 19 : 5.025675959949240 Change is -0.000544377476820 Root 20 : 5.161855490940673 Change is -0.002113466432430 Root 21 : 5.339724156421184 Change is -0.002497528157566 Root 22 : 5.361811141216020 Change is -0.001438366670556 Root 23 : 5.623672775057850 Change is -0.000365702884047 Root 24 : 5.664262978619901 Change is -0.000793327779766 Root 25 : 5.735532597671007 Change is -0.000543151766126 Root 26 : 5.785470326429542 Change is -0.000848326346312 Root 27 : 5.920154839751319 Change is -0.001210426101073 Root 28 : 5.977226087575219 Change is -0.001479486689697 Root 29 : 6.019238017537229 Change is -0.003357524859357 Root 30 : 6.095886455140263 Change is -0.000445181638670 Root 31 : 6.147383014443093 Change is -0.000322074339024 Root 32 : 6.161793934020252 Change is -0.001960895213612 Root 33 : 6.175942637723029 Change is -0.000366875404335 Root 34 : 6.205367527808082 Change is -0.000807663707466 Root 35 : 6.217566905443211 Change is -0.001445481126006 Root 36 : 6.246572168767142 Change is -0.001455449941797 Root 37 : 6.262041018982075 Change is -0.001049901669247 Root 38 : 6.314608673987258 Change is -0.000137959816625 Root 39 : 6.401811318439456 Change is -0.000269495039760 Root 40 : 6.403011233108965 Change is -0.001348855307758 Root 41 : 6.438548417126237 Change is -0.001070366110393 Root 42 : 6.543432548124809 Change is -0.001824011603943 Root 43 : 6.564590828383631 Change is -0.001629682210840 Root 44 : 6.627808392778523 Change is -0.000900556886909 Root 45 : 6.638941563012535 Change is -0.001334366898584 Root 46 : 6.682730751492033 Change is -0.003991993611478 Root 47 : 6.696986683348216 Change is -0.001123011703793 Root 48 : 6.716503571920572 Change is -0.000580799726448 Root 49 : 6.779121612103176 Change is -0.000962813555985 Root 50 : 6.804992910043368 Change is -0.000694980769017 Root 51 : 6.865458003225378 Change is -0.000391584003947 Root 52 : 6.873353449627372 Change is -0.000038859320597 Root 53 : 6.910078300097771 Change is -0.001873262047171 Root 54 : 6.941107138957541 Change is -0.000760584869553 Root 55 : 7.064450392485733 Change is -0.000969150466246 Root 56 : 7.094978549955291 Change is -0.000143627978220 Root 57 : 7.124537222479703 Change is -0.000384229972809 Root 58 : 7.165281108904940 Change is -0.002328107854303 Root 59 : 7.196387982983443 Change is -0.003302996645303 Root 60 : 7.212509631394182 Change is -0.000553506492417 Root 61 : 7.253825254424648 Change is -0.000816488876265 Root 62 : 7.311179354247156 Change is -0.000245781847419 Root 63 : 7.365263494400573 Change is -0.001495676065435 Root 64 : 7.391548189954337 Change is -0.002173206671497 Root 65 : 7.399613867792080 Change is -0.000949072479942 Root 66 : 7.445022794023815 Change is -0.001025774158619 Root 67 : 7.492475836282853 Change is -0.000549296492043 Root 68 : 7.517901529497241 Change is -0.001057781817413 Root 69 : 7.522722482531224 Change is -0.000564056697134 Root 70 : 7.576442006146275 Change is -0.002570742555734 Root 71 : 7.589643723144052 Change is -0.000840819061787 Root 72 : 7.631250275597773 Change is -0.000496223993899 Root 73 : 7.638509242114766 Change is -0.000751523249151 Root 74 : 7.680931772989649 Change is -0.001512091905184 Root 75 : 7.690145690570588 Change is -0.000308118674070 Root 76 : 7.702646840388781 Change is -0.001378947209732 Root 77 : 7.731955236521438 Change is -0.002759612868038 Root 78 : 7.744070734924115 Change is -0.000416826814711 Root 79 : 7.749182452135706 Change is -0.003369166670899 Root 80 : 7.760032824699326 Change is -0.001016508160073 Root 81 : 7.802684095543745 Change is -0.001057723775044 Root 82 : 7.804202086615702 Change is -0.000429172724026 Root 83 : 7.830603500379816 Change is -0.002952873619798 Root 84 : 7.835220445938762 Change is -0.001536473353974 Root 85 : 7.848936731565644 Change is -0.003118830257190 Root 86 : 7.872621406454047 Change is -0.002281919145194 Root 87 : 7.890857015285888 Change is -0.004988496946962 Root 88 : 7.905256677075801 Change is -0.005703566465079 Root 89 : 7.915023447589942 Change is -0.015011390290293 Root 90 : 7.993921826265285 Change is -0.001583435681666 Root 91 : 7.995086609656195 Change is -0.005206593779177 Root 92 : 8.027299594775128 Change is -0.004654848175235 Root 93 : 8.047683003432613 Change is -0.008113851818593 Root 94 : 8.064340236587718 Change is -0.011800671402333 Root 95 : 8.086424425692897 Change is -0.003290561218988 Root 96 : 8.126464043778901 Change is -0.001343278629271 Root 97 : 8.158123508183143 Change is -0.014607813557019 Root 98 : 8.179618685833281 Change is 0.006887364093119 Root 99 : 8.207734601217361 Change is -0.000657164779884 Root 100 : 8.223053868945762 Change is 0.025144873437233 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.0247 0.0365 0.0319 0.0001 2 0.0212 0.0400 -0.0572 0.0003 3 -0.0017 -0.2446 -0.1606 0.0060 4 -0.0223 -0.7471 0.0334 0.0399 5 -0.0875 -1.0867 -0.0180 0.0904 6 -0.6131 -0.0594 0.1646 0.0342 7 -0.0953 0.1881 0.0202 0.0040 8 -1.1831 -0.0082 0.5500 0.1649 9 2.3867 -0.1667 -0.1056 0.5668 10 -0.2995 0.8130 0.0653 0.0791 11 0.2867 0.5507 0.0183 0.0412 12 0.1396 1.2901 0.0231 0.1839 13 0.1168 0.1942 -0.0067 0.0060 14 -0.0978 0.0857 -0.2768 0.0111 15 -0.0637 0.4532 -0.1527 0.0280 16 0.0605 -0.6792 0.1684 0.0595 17 0.0914 -0.9735 0.1214 0.1180 18 -0.2402 -0.8953 0.2460 0.1122 19 -0.0075 1.0783 -0.1054 0.1445 20 -0.4392 -0.0405 -0.3718 0.0421 21 -0.1597 -0.0690 -0.0924 0.0051 22 0.0283 0.0116 0.1177 0.0019 23 -0.2197 0.0655 0.1884 0.0121 24 0.3312 0.0711 -0.1965 0.0213 25 0.0655 0.2877 0.2675 0.0223 26 0.1070 -0.2630 0.3418 0.0280 27 0.0395 -0.3240 -0.0171 0.0155 28 -0.0521 -0.4130 -0.1396 0.0282 29 -0.4955 0.0143 -0.1796 0.0410 30 -0.0983 0.3264 -0.1140 0.0193 31 0.1323 0.1664 0.1735 0.0113 32 0.1068 -0.1170 -0.0121 0.0038 33 -0.0086 0.0313 0.0590 0.0007 34 0.5370 0.2033 0.0292 0.0503 35 0.4080 -0.2034 -0.1478 0.0350 36 -0.1269 -0.6657 0.0105 0.0703 37 -0.0152 0.8346 -0.1333 0.1096 38 0.0411 0.1489 0.4584 0.0362 39 0.4605 -0.0331 0.2340 0.0420 40 -0.6489 0.0840 -0.2193 0.0747 41 -0.4690 0.0032 -0.0903 0.0360 42 0.2276 -0.5271 -0.1120 0.0549 43 -0.4007 -0.3838 0.0711 0.0503 44 -0.1440 0.3333 -0.1129 0.0235 45 0.0940 -0.1072 -0.0330 0.0035 46 0.3442 -0.0011 0.8624 0.1412 47 0.2227 0.1801 0.1078 0.0154 48 -0.6396 0.2570 0.0928 0.0796 49 0.2621 0.9227 -0.0694 0.1536 50 -0.0240 -0.7403 -0.1232 0.0940 51 -0.0906 -0.4703 0.0599 0.0392 52 0.0077 -0.1143 0.0157 0.0023 53 0.3171 -0.1784 0.2688 0.0346 54 -0.1825 -0.2990 -0.1367 0.0240 55 0.5212 0.0755 0.1462 0.0517 56 0.1354 -0.0372 0.0254 0.0035 57 0.0861 -0.4739 0.1052 0.0424 58 0.2184 0.2206 1.1482 0.2484 59 0.3181 0.2793 1.1907 0.2816 60 0.0567 -0.0872 0.2773 0.0155 61 0.1920 0.3126 0.2394 0.0341 62 -0.2712 0.1538 0.2326 0.0271 63 0.5484 -0.2372 -0.3215 0.0831 64 0.0287 0.0048 0.0042 0.0002 65 0.1807 -0.1014 -0.2304 0.0174 66 0.0167 0.1679 -0.0918 0.0067 67 -0.2000 0.1597 0.2639 0.0248 68 -0.0261 0.0157 -0.1209 0.0029 69 -0.4676 -0.0645 -0.1378 0.0446 70 -0.0843 -0.2288 -0.0814 0.0123 71 -0.0169 -0.0732 0.0406 0.0014 72 -0.0835 0.1882 -0.0379 0.0082 73 0.1188 -0.0551 0.2014 0.0108 74 -0.0400 -0.9379 -0.4335 0.2012 75 -0.0344 -0.0892 -0.0243 0.0018 76 -0.0141 -0.1905 -0.2365 0.0174 77 0.1123 0.2720 -0.3571 0.0406 78 0.0100 0.1965 -0.0327 0.0075 79 -0.1759 -0.4556 -0.0349 0.0455 80 -0.4456 0.0811 -0.1550 0.0436 81 0.0954 -0.0494 -0.0767 0.0033 82 0.0160 -0.2245 0.0615 0.0104 83 -0.0389 -0.0132 0.0772 0.0015 84 -0.1991 0.3804 -0.3218 0.0553 85 0.0655 0.1421 -0.1502 0.0091 86 -0.0400 -0.3057 -0.0792 0.0195 87 0.0312 0.2322 0.0724 0.0116 88 -0.0738 -0.2622 -0.1355 0.0179 89 0.0426 0.4752 0.0779 0.0453 90 0.0113 -0.3812 -0.1130 0.0310 91 0.0959 -0.0813 0.0420 0.0034 92 -0.3874 0.2330 -0.0520 0.0407 93 -0.1977 -0.0955 0.0110 0.0095 94 0.1316 -0.1789 -0.1122 0.0122 95 -0.2571 -0.1082 0.0412 0.0158 96 -0.3325 -0.1470 0.1061 0.0286 97 -0.3234 -0.0584 0.0033 0.0216 98 0.1026 -0.1439 -0.0422 0.0066 99 0.0069 0.1432 -0.0001 0.0041 100 -0.0041 -0.0790 0.0011 0.0013 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0107 0.0137 -0.0050 0.0029 2 0.0110 0.0000 0.0110 0.0021 3 -0.0028 0.0219 -0.0006 0.0031 4 0.0020 0.0629 0.0011 0.0247 5 0.0055 0.0773 -0.0006 0.0351 6 0.0635 0.0017 -0.0047 0.0214 7 0.0077 -0.0114 0.0010 0.0010 8 0.1114 0.0020 -0.0238 0.0595 9 -0.2238 0.0144 0.0396 0.2333 10 0.0250 -0.0812 -0.0013 0.0306 11 -0.0171 -0.0548 -0.0051 0.0138 12 -0.0186 -0.1304 0.0019 0.0706 13 -0.0086 -0.0049 0.0017 0.0004 14 0.0154 0.0043 0.0281 0.0039 15 -0.0129 -0.0491 0.0211 0.0112 16 -0.0013 0.0577 -0.0234 0.0143 17 -0.0087 0.1141 -0.0141 0.0486 18 0.0085 0.0967 -0.0249 0.0366 19 -0.0025 -0.1149 0.0108 0.0481 20 0.0395 0.0051 0.0454 0.0128 21 0.0307 0.0062 0.0317 0.0067 22 -0.0103 -0.0018 -0.0319 0.0038 23 0.0250 -0.0165 -0.0177 0.0039 24 -0.0352 -0.0107 0.0160 0.0051 25 -0.0031 -0.0262 -0.0303 0.0051 26 -0.0151 0.0342 -0.0628 0.0167 27 -0.0055 0.0434 0.0041 0.0059 28 0.0129 0.0791 0.0217 0.0209 29 0.0789 -0.0038 0.0295 0.0214 30 0.0124 -0.0358 0.0218 0.0057 31 -0.0158 -0.0270 -0.0251 0.0048 32 -0.0153 0.0223 -0.0016 0.0022 33 0.0015 0.0034 -0.0184 0.0010 34 -0.0839 -0.0250 -0.0048 0.0225 35 -0.0589 0.0284 0.0289 0.0149 36 0.0226 0.0777 0.0109 0.0194 37 0.0043 -0.1201 0.0204 0.0430 38 0.0049 -0.0193 -0.0454 0.0071 39 -0.0815 0.0058 -0.0362 0.0226 40 0.1056 -0.0092 0.0471 0.0381 41 0.0589 -0.0005 -0.0111 0.0101 42 -0.0359 0.0989 0.0280 0.0329 43 0.0565 0.0748 -0.0299 0.0268 44 0.0074 -0.0606 0.0113 0.0106 45 0.0071 0.0173 0.0022 0.0010 46 -0.0600 0.0033 -0.1062 0.0404 47 -0.0008 -0.0362 -0.0196 0.0046 48 0.0917 -0.0399 -0.0291 0.0293 49 -0.0319 -0.1516 -0.0018 0.0642 50 0.0185 0.1224 0.0134 0.0413 51 0.0077 0.0801 -0.0036 0.0172 52 -0.0002 0.0217 0.0020 0.0013 53 -0.0290 0.0294 -0.0494 0.0109 54 0.0234 0.0328 0.0221 0.0055 55 -0.0887 -0.0056 -0.1058 0.0491 56 -0.0217 0.0086 -0.0085 0.0016 57 -0.0162 0.0897 -0.0427 0.0258 58 -0.0330 -0.0236 -0.1807 0.0868 59 -0.0500 -0.0471 -0.1932 0.1060 60 -0.0114 0.0019 -0.0583 0.0089 61 -0.0265 -0.0248 -0.0374 0.0068 62 0.0422 -0.0159 -0.0277 0.0070 63 -0.0863 0.0306 0.0329 0.0233 64 -0.0029 0.0137 -0.0011 0.0005 65 -0.0278 0.0058 0.0323 0.0045 66 -0.0012 -0.0053 0.0172 0.0008 67 0.0342 -0.0235 -0.0545 0.0114 68 0.0158 -0.0047 -0.0150 0.0012 69 0.0671 0.0138 0.0153 0.0119 70 0.0198 0.0279 0.0177 0.0036 71 0.0339 -0.0042 -0.0079 0.0029 72 0.0098 -0.0194 0.0058 0.0012 73 0.0002 -0.0133 -0.0259 0.0020 74 0.0160 0.1515 0.0804 0.0700 75 0.0135 0.0234 0.0044 0.0018 76 -0.0051 -0.0066 0.0411 0.0041 77 -0.0044 -0.0483 0.0855 0.0227 78 -0.0056 -0.0628 0.0052 0.0094 79 0.0276 0.0561 -0.0023 0.0092 80 0.0762 -0.0106 0.0128 0.0142 81 -0.0274 0.0098 -0.0342 0.0047 82 -0.0116 0.0499 -0.0141 0.0066 83 -0.0307 0.0077 -0.0452 0.0070 84 0.0491 -0.0692 0.0865 0.0340 85 -0.0267 -0.0283 -0.0489 0.0090 86 -0.0029 0.0314 -0.0100 0.0025 87 -0.0067 -0.0467 -0.0267 0.0068 88 0.0053 0.0602 0.0079 0.0085 89 -0.0127 -0.1045 -0.0175 0.0261 90 0.0056 0.0534 0.0173 0.0072 91 -0.0118 0.0055 0.0025 0.0004 92 0.0735 -0.0348 0.0178 0.0157 93 0.0338 0.0086 0.0227 0.0039 94 -0.0083 0.0359 -0.0059 0.0031 95 0.0435 0.0111 0.0263 0.0061 96 0.0579 0.0254 -0.0397 0.0124 97 0.0474 0.0064 -0.0225 0.0062 98 -0.0221 0.0219 0.0053 0.0022 99 0.0020 -0.0239 -0.0134 0.0017 100 -0.0098 0.0109 0.0422 0.0044 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 1.5174 1.0328 -0.2214 2 0.9401 -1.5155 -0.1975 3 0.1543 0.0008 0.9676 4 0.4501 -0.0781 2.8074 5 0.0837 -0.0032 0.6189 6 0.0102 0.1969 0.0464 7 -0.5246 -0.0048 0.0523 8 0.0323 -0.2486 0.0629 9 0.0224 0.5756 -0.0657 10 -0.1673 -0.0364 -0.3576 11 -0.0581 -0.0020 0.0943 12 0.0654 0.0532 1.0582 13 -0.4686 0.0491 0.0313 14 0.3358 -0.0387 0.1111 15 0.2386 0.0274 -0.2028 16 -0.4994 0.0052 -0.0843 17 -0.1116 -0.0018 0.2074 18 -0.2460 0.0629 0.1653 19 0.0710 0.0464 0.1476 20 -0.0112 0.2672 -0.0585 21 0.0044 -0.2696 0.0394 22 0.0058 0.1558 -0.0268 23 -0.0222 -0.1636 -0.0074 24 0.0327 0.2487 0.0752 25 0.0059 0.0775 -0.0771 26 -0.0433 0.0884 -0.0440 27 -0.1394 0.0189 -0.4740 28 -0.1193 -0.0031 -0.2569 29 -0.0053 -0.2115 0.0309 30 -0.1242 -0.0375 0.1932 31 -0.1718 0.0463 0.0630 32 -0.3501 0.0566 0.0636 33 0.0189 0.0190 0.1216 34 0.0086 0.1258 0.1119 35 0.0411 0.0749 0.0083 36 0.1134 -0.0619 0.1498 37 -0.1042 -0.0242 0.1842 38 0.2261 -0.0169 -0.0095 39 0.0322 0.0525 0.0561 40 0.0022 -0.0582 -0.0034 41 0.0073 0.0469 0.0184 42 0.0072 -0.1911 0.1532 43 0.0491 0.2343 0.1663 44 0.0153 -0.0277 -0.1476 45 -0.0180 -0.1165 -0.0155 46 0.0953 0.1415 0.0203 47 0.0312 -0.1741 -0.0391 48 -0.0207 -0.1953 -0.1273 49 0.0488 0.1046 -0.5336 50 -0.0462 -0.0180 0.4661 51 -0.2059 -0.0147 0.4144 52 -0.1088 -0.0052 0.1178 53 0.0408 0.0454 0.1900 54 0.2547 -0.0611 0.1688 55 0.0824 0.0617 0.0850 56 -0.0002 -0.1134 0.1320 57 -0.0475 0.0315 -0.0136 58 0.3163 0.0235 0.1224 59 0.2864 -0.0229 -0.2020 60 0.0908 0.0030 -0.0816 61 -0.0492 -0.0209 -0.1066 62 0.0539 -0.0357 -0.0791 63 -0.1689 0.2109 0.0821 64 -0.0087 -0.0502 0.0954 65 -0.0517 -0.0048 -0.0112 66 -0.0091 0.0286 -0.1015 67 0.0830 0.2035 -0.2038 68 -0.0208 0.2134 0.0088 69 -0.0872 0.6601 0.0955 70 -0.2501 -0.0506 0.0470 71 0.0175 -0.4246 0.0832 72 0.2283 0.0262 -0.0039 73 0.3142 -0.0627 0.1315 74 -0.8419 0.0070 0.2461 75 -0.2396 -0.0267 -0.0764 76 0.4121 0.1169 0.1849 77 0.1980 0.0114 -0.1533 78 0.1122 0.0446 -0.0962 79 -0.2106 0.0134 0.1892 80 -0.0535 -0.2398 -0.1141 81 -0.1253 -0.3929 0.0049 82 -0.4558 -0.0410 0.2097 83 0.0829 -0.2783 -0.0879 84 0.3978 -0.0031 -0.0667 85 0.1863 -0.3258 -0.1696 86 -0.4612 -0.1534 0.3663 87 0.4075 -0.1677 0.1862 88 -0.2455 -0.0602 0.1754 89 0.3268 -0.0511 0.2053 90 -0.2163 0.0073 0.0246 91 0.0080 0.2388 0.0399 92 0.0971 0.0808 0.0308 93 0.0557 -0.1013 -0.0995 94 -0.0097 0.2357 -0.0498 95 0.0353 -0.2497 -0.0464 96 -0.0709 0.1389 0.0177 97 0.0134 -0.0138 -0.0245 98 -0.0204 0.0993 -0.0564 99 -0.0132 0.0485 -0.0101 100 -0.0415 0.1814 -0.0056 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0163 0.0141 0.0011 -3.2722 2 0.0104 0.0001 -0.0022 25.3680 3 -0.0004 0.0000 -0.0006 -2.1994 4 0.0009 -0.0049 0.0030 -2.3202 5 0.0005 -0.0002 -0.0004 -0.2879 6 0.0006 0.0003 -0.0002 1.4454 7 -0.0040 0.0001 0.0001 -7.0098 8 0.0036 -0.0005 -0.0015 2.6091 9 -0.0050 0.0083 -0.0026 1.0448 10 -0.0042 0.0030 0.0005 -1.1488 11 0.0010 0.0001 -0.0005 0.9117 12 -0.0012 -0.0069 0.0020 -8.8441 13 0.0040 -0.0002 0.0001 5.2043 14 0.0052 -0.0002 0.0031 10.7473 15 -0.0031 -0.0013 -0.0043 -11.3610 16 0.0007 0.0003 0.0020 3.8382 17 0.0010 -0.0002 -0.0029 -2.7963 18 -0.0021 0.0061 -0.0041 -0.1854 19 -0.0002 -0.0053 0.0016 -4.9965 20 -0.0004 0.0014 -0.0027 -2.1563 21 0.0001 -0.0017 0.0012 -0.3350 22 -0.0001 -0.0003 0.0009 0.6057 23 -0.0006 0.0027 0.0001 2.5883 24 -0.0011 -0.0027 0.0012 -2.9402 25 0.0000 -0.0020 0.0023 0.3175 26 0.0007 0.0030 0.0028 7.1408 27 0.0008 0.0008 -0.0019 -0.3740 28 -0.0015 -0.0002 -0.0056 -7.8845 29 -0.0004 0.0008 0.0009 1.3878 30 -0.0015 0.0013 0.0042 4.2298 31 0.0027 -0.0012 -0.0016 -0.1180 32 0.0054 0.0013 -0.0001 6.7973 33 0.0000 0.0001 -0.0022 -2.2316 34 -0.0007 -0.0031 -0.0005 -4.5555 35 -0.0024 0.0021 0.0002 -0.0544 36 0.0026 -0.0048 0.0016 -0.6255 37 -0.0004 0.0029 0.0038 6.3588 38 0.0011 0.0003 0.0004 1.8871 39 -0.0026 0.0003 -0.0020 -4.3605 40 0.0002 0.0005 -0.0002 0.6046 41 0.0004 0.0000 -0.0002 0.2052 42 -0.0003 -0.0189 0.0043 -14.5675 43 0.0028 0.0175 -0.0050 14.9856 44 0.0001 0.0017 -0.0017 0.1154 45 -0.0001 -0.0020 0.0000 -2.1073 46 -0.0057 0.0005 -0.0022 -7.1112 47 0.0000 0.0063 0.0008 6.7447 48 -0.0019 0.0078 0.0037 9.1721 49 -0.0016 -0.0158 0.0010 -15.5475 50 -0.0009 -0.0022 0.0063 3.0134 51 -0.0016 -0.0012 -0.0015 -3.9682 52 0.0000 -0.0001 0.0002 0.1295 53 -0.0012 0.0013 -0.0094 -8.5747 54 0.0060 -0.0020 0.0037 7.0902 55 -0.0073 -0.0003 -0.0090 -15.1198 56 0.0000 -0.0010 -0.0011 -1.8873 57 0.0008 0.0028 0.0006 3.7610 58 -0.0104 -0.0006 -0.0221 -29.6461 59 -0.0143 0.0011 0.0390 22.9939 60 -0.0010 0.0000 0.0048 3.3145 61 0.0013 0.0005 0.0040 5.1347 62 0.0023 0.0006 0.0022 4.4162 63 0.0146 0.0064 0.0027 20.6600 64 0.0000 -0.0007 -0.0001 -0.6668 65 0.0014 0.0000 -0.0004 0.9054 66 0.0000 -0.0002 -0.0017 -1.6248 67 0.0028 -0.0048 0.0111 7.8528 68 -0.0003 -0.0010 -0.0001 -1.2502 69 -0.0059 0.0091 0.0015 4.0416 70 -0.0050 -0.0014 0.0008 -4.6861 71 0.0006 0.0018 -0.0007 1.4379 72 0.0022 -0.0005 0.0000 1.4251 73 0.0000 0.0008 -0.0034 -2.1209 74 -0.0134 0.0011 0.0198 6.1901 75 -0.0032 -0.0006 -0.0003 -3.4971 76 -0.0021 -0.0008 0.0076 3.9357 77 -0.0009 -0.0005 -0.0131 -12.0416 78 -0.0006 -0.0028 -0.0005 -3.2531 79 -0.0058 0.0008 -0.0004 -4.5354 80 -0.0041 0.0026 -0.0015 -2.4695 81 0.0034 -0.0039 -0.0002 -0.4823 82 0.0053 -0.0020 -0.0030 0.2477 83 -0.0025 -0.0021 0.0040 -0.5828 84 0.0195 0.0002 -0.0058 11.4515 85 -0.0050 0.0092 0.0083 10.2546 86 0.0013 -0.0048 -0.0037 -5.8282 87 -0.0027 0.0078 -0.0050 0.1134 88 -0.0013 -0.0036 0.0014 -2.8627 89 -0.0042 0.0053 -0.0036 -1.9594 90 -0.0012 0.0004 0.0004 -0.3184 91 -0.0001 0.0013 0.0001 1.0652 92 0.0071 -0.0028 0.0005 3.8951 93 0.0019 -0.0009 -0.0023 -0.9901 94 0.0001 0.0085 0.0003 7.0304 95 0.0015 -0.0028 -0.0012 -1.9567 96 -0.0041 0.0035 -0.0007 -1.0163 97 0.0006 -0.0001 0.0006 0.8642 98 0.0004 0.0022 -0.0003 1.8246 99 0.0000 -0.0012 0.0001 -0.8221 100 0.0004 0.0020 -0.0002 1.6672 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0375 0.0377 -0.0071 1.6173 2 0.0200 -0.0606 0.0113 6.9105 3 -0.0003 -0.0002 -0.1554 36.7486 4 -0.0100 0.0583 0.0939 -33.5206 5 -0.0073 0.0034 -0.0111 3.5366 6 -0.0063 -0.0117 0.0076 2.4355 7 0.0500 -0.0009 0.0011 -11.8221 8 -0.0382 0.0020 0.0346 0.3672 9 0.0534 -0.0959 0.0069 8.3824 10 0.0501 -0.0296 -0.0233 0.6631 11 -0.0167 -0.0011 0.0017 3.7745 12 0.0091 0.0687 0.0244 -24.0991 13 -0.0547 0.0095 -0.0002 10.7006 14 -0.0328 -0.0033 -0.0307 15.7654 15 -0.0152 0.0124 0.0310 -6.6502 16 -0.0302 -0.0035 -0.0142 11.2994 17 -0.0102 0.0017 0.0252 -3.9396 18 0.0591 -0.0563 0.0407 -10.2464 19 -0.0005 0.0500 -0.0156 -7.9919 20 0.0049 -0.0108 0.0218 -3.7314 21 -0.0007 0.0186 -0.0036 -3.3582 22 0.0002 0.0018 -0.0031 0.2791 23 0.0049 -0.0107 -0.0014 1.6993 24 0.0108 0.0177 -0.0148 -3.2323 25 0.0004 0.0223 -0.0206 -0.4823 26 -0.0046 -0.0233 -0.0151 10.1207 27 -0.0055 -0.0061 0.0081 0.8318 28 0.0062 0.0013 0.0359 -10.2172 29 0.0026 -0.0030 -0.0055 1.3955 30 0.0122 -0.0122 -0.0220 5.1946 31 -0.0227 0.0077 0.0109 0.9639 32 -0.0374 -0.0066 -0.0008 10.5552 33 -0.0002 0.0006 0.0072 -1.7947 34 0.0046 0.0256 0.0033 -7.8898 35 0.0168 -0.0152 -0.0012 -0.0761 36 -0.0144 0.0412 0.0016 -6.6893 37 0.0016 -0.0202 -0.0246 10.1724 38 0.0093 -0.0025 -0.0044 -0.5698 39 0.0148 -0.0017 0.0131 -6.1825 40 -0.0014 -0.0049 0.0008 1.3060 41 -0.0034 0.0001 -0.0017 1.1679 42 0.0016 0.1007 -0.0172 -20.0814 43 -0.0197 -0.0899 0.0118 23.0510 44 -0.0022 -0.0092 0.0167 -1.2313 45 -0.0017 0.0125 0.0005 -2.6656 46 0.0328 -0.0002 0.0175 -11.8294 47 0.0069 -0.0314 -0.0042 6.7507 48 0.0132 -0.0502 -0.0118 11.5022 49 0.0128 0.0965 0.0370 -34.4855 50 0.0011 0.0133 -0.0574 10.1389 51 0.0187 0.0069 0.0248 -11.8757 52 -0.0008 0.0006 0.0018 -0.3775 53 0.0129 -0.0081 0.0511 -13.1770 54 -0.0465 0.0183 -0.0231 12.0899 55 0.0429 0.0047 0.0124 -14.1494 56 0.0000 0.0042 0.0034 -1.7794 57 -0.0041 -0.0149 -0.0014 4.8198 58 0.0691 0.0052 0.1405 -50.6287 59 0.0911 -0.0064 -0.2406 36.7429 60 0.0051 -0.0003 -0.0226 4.1817 61 -0.0095 -0.0065 -0.0255 9.7788 62 -0.0146 -0.0055 -0.0184 9.0731 63 -0.0926 -0.0500 -0.0264 39.8445 64 -0.0003 -0.0002 0.0004 0.0219 65 -0.0093 0.0005 0.0026 1.4776 66 -0.0002 0.0048 0.0093 -3.2945 67 -0.0166 0.0325 -0.0538 8.9318 68 0.0005 0.0033 -0.0011 -0.6647 69 0.0408 -0.0426 -0.0132 3.5222 70 0.0211 0.0116 -0.0038 -6.8008 71 -0.0003 0.0311 0.0034 -8.0525 72 -0.0191 0.0049 0.0001 3.2925 73 0.0373 0.0035 0.0265 -15.8555 74 0.0337 -0.0066 -0.1067 18.7537 75 0.0082 0.0024 0.0019 -2.9398 76 -0.0058 -0.0223 -0.0437 16.9295 77 0.0222 0.0031 0.0547 -18.8708 78 0.0011 0.0088 0.0031 -3.0728 79 0.0370 -0.0061 -0.0066 -5.7370 80 0.0238 -0.0194 0.0177 -5.2019 81 -0.0120 0.0194 -0.0004 -1.6655 82 -0.0073 0.0092 0.0129 -3.4899 83 -0.0032 0.0037 -0.0068 1.4914 84 -0.0792 -0.0012 0.0215 13.8886 85 0.0122 -0.0463 0.0255 2.0326 86 0.0185 0.0469 -0.0290 -8.5616 87 0.0127 -0.0389 0.0135 3.0104 88 0.0181 0.0158 -0.0238 -2.3894 89 0.0139 -0.0243 0.0160 -1.3280 90 -0.0024 -0.0028 -0.0028 1.8840 91 0.0008 -0.0194 0.0017 3.9997 92 -0.0376 0.0188 -0.0016 4.8098 93 -0.0110 0.0097 -0.0011 0.5736 94 -0.0013 -0.0422 0.0056 8.9218 95 -0.0091 0.0270 -0.0019 -3.7787 96 0.0236 -0.0204 0.0019 -1.1895 97 -0.0043 0.0008 -0.0001 0.8535 98 -0.0021 -0.0143 0.0024 3.2991 99 -0.0001 0.0069 0.0000 -1.6148 100 0.0002 -0.0143 0.0000 3.3408 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0003 0.0005 -0.0002 -0.0004 2 0.0002 0.0000 -0.0006 0.0003 3 0.0000 -0.0054 0.0001 0.0035 4 0.0000 -0.0470 0.0000 0.0313 5 -0.0005 -0.0840 0.0000 0.0563 6 -0.0389 -0.0001 -0.0008 0.0265 7 -0.0007 -0.0021 0.0000 0.0019 8 -0.1318 0.0000 -0.0131 0.0966 9 -0.5342 -0.0024 -0.0042 0.3605 10 -0.0075 -0.0660 -0.0001 0.0491 11 -0.0049 -0.0302 -0.0001 0.0234 12 -0.0026 -0.1682 0.0000 0.1138 13 -0.0010 -0.0010 0.0000 0.0013 14 -0.0015 0.0004 -0.0078 0.0059 15 0.0008 -0.0223 -0.0032 0.0164 16 -0.0001 -0.0392 -0.0039 0.0288 17 -0.0008 -0.1111 -0.0017 0.0757 18 -0.0021 -0.0866 -0.0061 0.0632 19 0.0000 -0.1239 -0.0011 0.0833 20 -0.0173 -0.0002 -0.0169 0.0229 21 -0.0049 -0.0004 -0.0029 0.0055 22 -0.0003 0.0000 -0.0038 0.0027 23 -0.0055 -0.0011 -0.0033 0.0066 24 -0.0116 -0.0008 -0.0031 0.0104 25 -0.0002 -0.0075 -0.0081 0.0106 26 -0.0016 -0.0090 -0.0215 0.0214 27 -0.0002 -0.0141 -0.0001 0.0096 28 -0.0007 -0.0327 -0.0030 0.0242 29 -0.0391 -0.0001 -0.0053 0.0296 30 -0.0012 -0.0117 -0.0025 0.0103 31 -0.0021 -0.0045 -0.0044 0.0073 32 -0.0016 -0.0026 0.0000 0.0028 33 0.0000 0.0001 -0.0011 0.0007 34 -0.0451 -0.0051 -0.0001 0.0335 35 -0.0240 -0.0058 -0.0043 0.0227 36 -0.0029 -0.0517 0.0001 0.0363 37 -0.0001 -0.1002 -0.0027 0.0687 38 0.0002 -0.0029 -0.0208 0.0157 39 -0.0375 -0.0002 -0.0085 0.0308 40 -0.0685 -0.0008 -0.0103 0.0531 41 -0.0276 0.0000 0.0010 0.0178 42 -0.0082 -0.0521 -0.0031 0.0423 43 -0.0226 -0.0287 -0.0021 0.0357 44 -0.0011 -0.0202 -0.0013 0.0150 45 0.0007 -0.0019 -0.0001 0.0008 46 -0.0207 0.0000 -0.0916 0.0748 47 -0.0002 -0.0065 -0.0021 0.0059 48 -0.0586 -0.0102 -0.0027 0.0477 49 -0.0084 -0.1398 0.0001 0.0987 50 -0.0004 -0.0906 -0.0017 0.0618 51 -0.0007 -0.0377 -0.0002 0.0257 52 0.0000 -0.0025 0.0000 0.0016 53 -0.0092 -0.0052 -0.0133 0.0185 54 -0.0043 -0.0098 -0.0030 0.0114 55 -0.0462 -0.0004 -0.0155 0.0414 56 -0.0029 -0.0003 -0.0002 0.0023 57 -0.0014 -0.0425 -0.0045 0.0323 58 -0.0072 -0.0052 -0.2075 0.1466 59 -0.0159 -0.0131 -0.2301 0.1728 60 -0.0006 -0.0002 -0.0162 0.0113 61 -0.0051 -0.0078 -0.0090 0.0145 62 -0.0115 -0.0024 -0.0064 0.0136 63 -0.0474 -0.0072 -0.0106 0.0434 64 -0.0001 0.0001 0.0000 0.0000 65 -0.0050 -0.0006 -0.0074 0.0087 66 0.0000 -0.0009 -0.0016 0.0017 67 -0.0068 -0.0037 -0.0144 0.0166 68 -0.0004 -0.0001 0.0018 -0.0009 69 -0.0314 -0.0009 -0.0021 0.0229 70 -0.0017 -0.0064 -0.0014 0.0063 71 -0.0006 0.0003 -0.0003 0.0004 72 -0.0008 -0.0037 -0.0002 0.0031 73 0.0000 0.0007 -0.0052 0.0030 74 -0.0006 -0.1420 -0.0349 0.1184 75 -0.0005 -0.0021 -0.0001 0.0018 76 0.0001 0.0013 -0.0097 0.0056 77 -0.0005 -0.0131 -0.0305 0.0294 78 -0.0001 -0.0123 -0.0002 0.0084 79 -0.0048 -0.0256 0.0001 0.0202 80 -0.0340 -0.0009 -0.0020 0.0245 81 -0.0026 -0.0005 0.0026 0.0003 82 -0.0002 -0.0112 -0.0009 0.0082 83 0.0012 -0.0001 -0.0035 0.0016 84 -0.0098 -0.0263 -0.0279 0.0426 85 -0.0018 -0.0040 0.0073 -0.0010 86 0.0001 -0.0096 0.0008 0.0058 87 -0.0002 -0.0108 -0.0019 0.0087 88 -0.0004 -0.0158 -0.0011 0.0115 89 -0.0005 -0.0496 -0.0014 0.0344 90 0.0001 -0.0204 -0.0020 0.0148 91 -0.0011 -0.0005 0.0001 0.0010 92 -0.0285 -0.0081 -0.0009 0.0250 93 -0.0067 -0.0008 0.0002 0.0048 94 -0.0011 -0.0064 0.0007 0.0046 95 -0.0112 -0.0012 0.0011 0.0075 96 -0.0193 -0.0037 -0.0042 0.0181 97 -0.0153 -0.0004 -0.0001 0.0105 98 -0.0023 -0.0032 -0.0002 0.0038 99 0.0000 -0.0034 0.0000 0.0023 100 0.0000 -0.0009 0.0000 0.0005 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.0161 eV 614.98 nm f=0.0001 69 -> 82 -0.13056 70 -> 82 -0.10219 71 -> 82 0.40727 72 -> 82 0.12539 75 -> 82 -0.27890 76 -> 82 -0.18724 78 -> 82 0.27367 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -226.916616467 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.0925 eV 592.51 nm f=0.0003 60 -> 82 0.12100 69 -> 82 0.21215 71 -> 82 0.28037 72 -> 82 -0.10095 74 -> 82 0.33403 75 -> 82 0.17351 76 -> 82 0.25453 78 -> 82 0.22386 Excited State 3: Singlet-A 2.8804 eV 430.44 nm f=0.0060 72 -> 81 -0.12854 72 -> 82 0.55028 72 -> 85 0.13951 79 -> 80 0.14607 79 -> 82 -0.27859 Excited State 4: Singlet-A 2.9113 eV 425.87 nm f=0.0399 72 -> 82 -0.18495 72 -> 83 -0.17370 72 -> 84 0.15138 72 -> 85 0.36961 78 -> 81 0.13791 79 -> 80 0.40899 79 -> 85 -0.15033 Excited State 5: Singlet-A 3.1026 eV 399.62 nm f=0.0904 72 -> 83 0.15805 72 -> 84 -0.11773 72 -> 85 -0.35770 78 -> 81 0.17691 79 -> 80 0.47407 79 -> 85 0.13624 Excited State 6: Singlet-A 3.4321 eV 361.24 nm f=0.0342 71 -> 83 -0.15746 71 -> 84 0.11886 71 -> 85 0.34500 74 -> 85 0.10295 78 -> 80 -0.19470 78 -> 83 -0.22040 78 -> 84 0.15891 78 -> 85 0.35559 79 -> 81 -0.10177 Excited State 7: Singlet-A 3.5970 eV 344.69 nm f=0.0040 69 -> 85 0.20089 72 -> 85 -0.11923 74 -> 83 -0.12041 74 -> 85 0.26799 75 -> 83 -0.11971 75 -> 85 0.25808 76 -> 83 -0.14976 76 -> 84 0.11254 76 -> 85 0.31102 78 -> 82 0.14147 Excited State 8: Singlet-A 3.9546 eV 313.52 nm f=0.1649 72 -> 82 0.26114 78 -> 80 -0.18469 78 -> 85 -0.11656 79 -> 81 -0.33116 79 -> 82 0.48876 Excited State 9: Singlet-A 4.0341 eV 307.34 nm f=0.5668 72 -> 82 0.12658 78 -> 80 0.37137 78 -> 85 0.16736 79 -> 81 0.32672 79 -> 82 0.38535 Excited State 10: Singlet-A 4.2778 eV 289.83 nm f=0.0791 72 -> 85 -0.18312 78 -> 80 -0.23376 78 -> 81 0.10059 79 -> 81 0.17030 79 -> 83 0.39229 79 -> 84 -0.25958 79 -> 85 -0.33649 Excited State 11: Singlet-A 4.3537 eV 284.78 nm f=0.0412 78 -> 80 0.46063 78 -> 83 -0.16569 78 -> 84 0.11341 79 -> 81 -0.35097 79 -> 83 0.23067 79 -> 84 -0.13914 Excited State 12: Singlet-A 4.4555 eV 278.27 nm f=0.1839 78 -> 81 0.42498 79 -> 80 -0.14326 79 -> 83 0.16308 79 -> 85 0.44361 Excited State 13: Singlet-A 4.7403 eV 261.55 nm f=0.0060 71 -> 82 -0.33430 78 -> 81 -0.14070 78 -> 82 0.55430 Excited State 14: Singlet-A 4.8424 eV 256.04 nm f=0.0111 76 -> 80 0.28936 77 -> 80 0.54184 77 -> 83 0.15519 77 -> 84 0.23405 Excited State 15: Singlet-A 4.9104 eV 252.49 nm f=0.0280 76 -> 80 -0.10842 77 -> 82 0.12729 77 -> 83 0.14574 77 -> 84 0.16392 78 -> 81 -0.11025 78 -> 83 0.12316 78 -> 84 0.11697 79 -> 83 0.39625 79 -> 84 0.43670 Excited State 16: Singlet-A 4.9252 eV 251.73 nm f=0.0595 76 -> 80 -0.15293 77 -> 80 0.37524 77 -> 82 -0.26397 77 -> 83 -0.28419 77 -> 84 -0.33336 78 -> 81 -0.10382 79 -> 84 0.15417 Excited State 17: Singlet-A 4.9629 eV 249.82 nm f=0.1180 76 -> 80 0.47080 77 -> 80 -0.21743 77 -> 82 -0.28374 78 -> 81 0.11176 79 -> 80 -0.11467 79 -> 84 0.22623 Excited State 18: Singlet-A 4.9772 eV 249.10 nm f=0.1122 76 -> 80 0.19305 76 -> 82 -0.11508 77 -> 81 -0.15518 77 -> 82 0.50099 77 -> 83 -0.18748 77 -> 84 -0.31485 Excited State 19: Singlet-A 5.0257 eV 246.70 nm f=0.1445 76 -> 80 -0.25315 78 -> 81 0.37329 78 -> 82 0.11742 79 -> 80 -0.12128 79 -> 83 -0.22054 79 -> 84 0.28267 79 -> 85 -0.31870 Excited State 20: Singlet-A 5.1619 eV 240.19 nm f=0.0421 71 -> 85 0.18750 76 -> 81 -0.14778 78 -> 83 0.49101 78 -> 84 -0.27729 79 -> 81 -0.26583 Excited State 21: Singlet-A 5.3397 eV 232.19 nm f=0.0051 71 -> 83 0.16036 71 -> 85 -0.26420 78 -> 83 0.20930 78 -> 84 0.32233 78 -> 85 0.43283 Excited State 22: Singlet-A 5.3618 eV 231.24 nm f=0.0019 71 -> 84 0.10923 71 -> 85 0.15443 78 -> 83 0.26436 78 -> 84 0.47491 78 -> 85 -0.31125 79 -> 84 -0.12751 Excited State 23: Singlet-A 5.6237 eV 220.47 nm f=0.0121 73 -> 82 -0.10166 74 -> 82 0.11287 75 -> 82 0.10285 76 -> 81 0.24227 76 -> 82 -0.21109 77 -> 81 0.56558 Excited State 24: Singlet-A 5.6643 eV 218.89 nm f=0.0213 73 -> 82 0.17603 74 -> 82 -0.17745 75 -> 82 -0.17809 76 -> 81 -0.15775 76 -> 82 0.44967 77 -> 81 0.29450 77 -> 82 0.19226 Excited State 25: Singlet-A 5.7355 eV 216.17 nm f=0.0223 76 -> 81 0.30918 76 -> 82 0.14692 76 -> 83 0.10406 76 -> 85 -0.13242 77 -> 83 -0.33796 77 -> 84 0.27045 77 -> 85 0.34232 Excited State 26: Singlet-A 5.7855 eV 214.30 nm f=0.0280 71 -> 80 0.10865 76 -> 81 0.46084 76 -> 82 0.17721 76 -> 85 0.12505 77 -> 81 -0.17283 77 -> 83 0.24157 77 -> 84 -0.18299 77 -> 85 -0.18280 78 -> 85 0.10503 Excited State 27: Singlet-A 5.9202 eV 209.43 nm f=0.0155 74 -> 80 0.31788 75 -> 80 0.34169 76 -> 83 0.35026 76 -> 84 -0.18470 76 -> 85 0.23258 Excited State 28: Singlet-A 5.9772 eV 207.43 nm f=0.0282 72 -> 80 -0.10279 73 -> 80 0.18913 74 -> 80 -0.27766 74 -> 85 0.10990 75 -> 80 -0.28578 76 -> 83 0.34247 76 -> 84 -0.19030 77 -> 83 0.13223 77 -> 84 -0.10006 Excited State 29: Singlet-A 6.0192 eV 205.98 nm f=0.0410 76 -> 90 0.10948 76 -> 91 -0.12281 78 -> 92 -0.18155 79 -> 87 0.40380 79 -> 89 0.17323 79 -> 90 0.41860 Excited State 30: Singlet-A 6.0959 eV 203.39 nm f=0.0193 70 -> 81 -0.10779 72 -> 80 0.23263 73 -> 80 -0.24695 73 -> 85 -0.11470 74 -> 80 0.12918 76 -> 85 -0.22385 77 -> 83 0.27264 77 -> 84 -0.18155 77 -> 85 0.31743 Excited State 31: Singlet-A 6.1474 eV 201.69 nm f=0.0113 73 -> 83 -0.11588 73 -> 84 -0.15071 74 -> 83 0.12083 74 -> 84 0.19469 75 -> 83 0.14180 75 -> 84 0.18174 76 -> 83 0.23900 76 -> 84 0.39238 77 -> 86 -0.32663 Excited State 32: Singlet-A 6.1618 eV 201.21 nm f=0.0038 72 -> 80 0.21295 76 -> 92 -0.12984 78 -> 87 -0.10474 78 -> 90 -0.24691 78 -> 91 -0.27206 78 -> 92 -0.16790 79 -> 91 -0.14689 79 -> 92 0.39026 Excited State 33: Singlet-A 6.1759 eV 200.75 nm f=0.0007 72 -> 80 0.44739 76 -> 83 0.11340 76 -> 85 -0.15460 77 -> 83 -0.11475 77 -> 85 -0.33189 79 -> 92 -0.15441 Excited State 34: Singlet-A 6.2054 eV 199.80 nm f=0.0503 71 -> 80 -0.18176 73 -> 81 0.17849 74 -> 80 -0.29602 75 -> 80 0.34098 75 -> 81 0.13081 76 -> 85 -0.11256 77 -> 83 0.10871 78 -> 88 -0.17402 79 -> 88 -0.10204 79 -> 89 -0.20083 Excited State 35: Singlet-A 6.2176 eV 199.41 nm f=0.0350 76 -> 90 -0.15461 78 -> 91 0.24623 78 -> 92 -0.31657 79 -> 87 -0.22787 79 -> 89 -0.11079 79 -> 90 0.10631 79 -> 91 0.39047 79 -> 92 0.13296 Excited State 36: Singlet-A 6.2466 eV 198.48 nm f=0.0703 72 -> 80 0.39634 73 -> 80 0.19701 73 -> 85 0.10403 74 -> 83 0.10901 75 -> 80 -0.10699 75 -> 81 0.12384 75 -> 85 -0.10820 76 -> 85 0.26939 77 -> 85 0.24132 Excited State 37: Singlet-A 6.2620 eV 197.99 nm f=0.1096 73 -> 80 0.33011 74 -> 80 0.15075 74 -> 81 -0.16722 75 -> 81 0.12901 76 -> 83 -0.15130 76 -> 85 -0.21255 78 -> 87 0.12460 78 -> 89 -0.12987 78 -> 92 -0.11238 79 -> 88 -0.23078 79 -> 92 0.15710 Excited State 38: Singlet-A 6.3146 eV 196.35 nm f=0.0362 73 -> 83 0.15596 73 -> 84 0.20576 76 -> 83 0.23130 76 -> 84 0.40913 77 -> 86 0.40026 Excited State 39: Singlet-A 6.4018 eV 193.67 nm f=0.0420 70 -> 80 0.12268 78 -> 86 -0.14356 79 -> 86 0.56396 79 -> 87 -0.18803 79 -> 90 0.15329 Excited State 40: Singlet-A 6.4030 eV 193.63 nm f=0.0747 70 -> 80 -0.22021 71 -> 80 -0.12725 73 -> 81 -0.15984 74 -> 80 0.12286 76 -> 90 -0.11252 78 -> 86 -0.10593 78 -> 88 -0.12887 79 -> 86 0.36217 79 -> 87 0.25669 79 -> 89 -0.10176 79 -> 90 -0.19983 79 -> 91 0.12483 Excited State 41: Singlet-A 6.4385 eV 192.57 nm f=0.0360 70 -> 80 0.19042 71 -> 80 0.42786 73 -> 81 0.12689 76 -> 90 -0.10224 79 -> 87 0.28413 79 -> 90 -0.22543 79 -> 91 0.10976 Excited State 42: Singlet-A 6.5434 eV 189.48 nm f=0.0549 66 -> 80 0.10067 67 -> 80 0.14924 68 -> 80 -0.11366 68 -> 81 0.13425 70 -> 83 -0.10901 71 -> 80 0.18285 73 -> 80 0.12426 73 -> 81 -0.14667 74 -> 81 0.11618 74 -> 83 -0.13470 75 -> 80 0.13935 76 -> 85 -0.13462 78 -> 87 -0.14960 78 -> 89 0.20066 79 -> 88 0.26913 79 -> 89 -0.13445 Excited State 43: Singlet-A 6.5646 eV 188.87 nm f=0.0503 66 -> 80 -0.14161 67 -> 80 -0.11278 68 -> 81 -0.13592 70 -> 83 0.10115 71 -> 80 -0.20585 73 -> 80 0.13671 73 -> 81 0.19874 74 -> 80 0.14597 74 -> 81 -0.11317 75 -> 81 -0.17740 78 -> 87 -0.11970 78 -> 89 0.17371 79 -> 88 0.27385 Excited State 44: Singlet-A 6.6278 eV 187.07 nm f=0.0235 71 -> 82 0.18380 73 -> 82 -0.15251 74 -> 81 0.16940 74 -> 82 -0.34395 75 -> 81 -0.12500 75 -> 82 0.38121 77 -> 93 -0.14443 77 -> 95 0.17127 79 -> 88 -0.10637 Excited State 45: Singlet-A 6.6389 eV 186.75 nm f=0.0035 73 -> 82 0.20660 77 -> 93 -0.44123 77 -> 95 0.44229 Excited State 46: Singlet-A 6.6827 eV 185.53 nm f=0.1412 70 -> 80 -0.11093 73 -> 82 -0.21923 74 -> 80 -0.18940 75 -> 80 0.19877 78 -> 88 0.23696 79 -> 89 0.37516 79 -> 90 -0.16364 79 -> 91 0.10213 Excited State 47: Singlet-A 6.6970 eV 185.13 nm f=0.0154 71 -> 82 0.10378 73 -> 81 -0.16314 73 -> 82 0.46675 74 -> 82 -0.10794 75 -> 80 0.10214 75 -> 81 -0.14790 75 -> 82 0.16399 76 -> 82 -0.13275 77 -> 93 0.15006 79 -> 89 0.18221 Excited State 48: Singlet-A 6.7165 eV 184.60 nm f=0.0796 64 -> 80 -0.10367 66 -> 80 0.14772 67 -> 80 0.28594 70 -> 80 0.30290 71 -> 80 -0.27062 73 -> 81 -0.11009 73 -> 82 -0.16975 75 -> 82 -0.13089 79 -> 87 0.10253 79 -> 89 0.10930 Excited State 49: Singlet-A 6.7791 eV 182.89 nm f=0.1536 68 -> 80 -0.11353 72 -> 81 0.40922 73 -> 80 0.10087 74 -> 81 0.25926 74 -> 82 0.13978 75 -> 81 -0.26089 75 -> 82 -0.11246 78 -> 87 0.17121 Excited State 50: Singlet-A 6.8050 eV 182.20 nm f=0.0940 68 -> 80 0.11275 72 -> 81 0.49048 74 -> 81 -0.21270 74 -> 82 -0.10254 74 -> 83 0.10065 75 -> 81 0.18888 78 -> 87 -0.14585 Excited State 51: Singlet-A 6.8655 eV 180.59 nm f=0.0392 66 -> 81 0.10620 70 -> 81 -0.18398 72 -> 83 0.12685 73 -> 80 0.19333 73 -> 83 -0.10398 74 -> 81 -0.10795 75 -> 83 0.10408 78 -> 86 -0.25628 78 -> 87 0.29320 78 -> 89 0.18791 79 -> 88 0.15410 Excited State 52: Singlet-A 6.8734 eV 180.38 nm f=0.0023 73 -> 80 0.10201 78 -> 86 0.61282 78 -> 87 0.11452 79 -> 86 0.16761 Excited State 53: Singlet-A 6.9101 eV 179.43 nm f=0.0346 68 -> 81 -0.12449 70 -> 80 0.10521 71 -> 80 -0.11310 74 -> 80 0.13430 74 -> 81 0.31386 75 -> 80 -0.12042 75 -> 81 0.33186 76 -> 81 -0.11524 78 -> 87 0.23310 78 -> 88 0.14794 Excited State 54: Singlet-A 6.9411 eV 178.62 nm f=0.0240 66 -> 81 -0.11495 68 -> 80 -0.10212 68 -> 83 -0.11675 69 -> 80 -0.12016 70 -> 81 0.17481 73 -> 80 -0.28087 73 -> 83 0.19536 73 -> 84 -0.10518 74 -> 81 -0.16484 78 -> 87 0.36586 78 -> 89 0.16753 Excited State 55: Singlet-A 7.0645 eV 175.50 nm f=0.0517 71 -> 81 -0.19875 71 -> 85 0.17555 74 -> 83 0.23202 74 -> 84 -0.12224 74 -> 85 -0.30314 75 -> 83 -0.12769 75 -> 84 0.12675 75 -> 85 0.37477 Excited State 56: Singlet-A 7.0950 eV 174.75 nm f=0.0035 77 -> 93 0.45349 77 -> 94 0.14455 77 -> 95 0.47815 Excited State 57: Singlet-A 7.1245 eV 174.02 nm f=0.0424 68 -> 80 0.13408 71 -> 81 0.50504 71 -> 82 0.10493 71 -> 85 0.10296 72 -> 83 -0.18062 72 -> 85 -0.10103 74 -> 85 -0.11054 78 -> 89 0.15980 79 -> 88 -0.11480 Excited State 58: Singlet-A 7.1653 eV 173.03 nm f=0.2484 68 -> 80 -0.18121 73 -> 83 -0.10305 74 -> 83 0.21521 74 -> 85 0.12572 75 -> 81 -0.10962 75 -> 83 0.34985 75 -> 85 0.11250 77 -> 86 0.23954 78 -> 87 -0.12083 79 -> 88 -0.14264 Excited State 59: Singlet-A 7.1964 eV 172.29 nm f=0.2816 68 -> 80 0.10357 71 -> 81 -0.15602 72 -> 83 -0.18239 72 -> 85 -0.12061 73 -> 83 -0.13099 74 -> 81 -0.11405 74 -> 84 0.29763 74 -> 85 -0.12223 75 -> 84 0.19186 77 -> 86 0.24895 78 -> 87 0.10247 79 -> 89 -0.11099 Excited State 60: Singlet-A 7.2125 eV 171.90 nm f=0.0155 71 -> 81 0.15878 72 -> 83 0.33370 72 -> 84 -0.17805 72 -> 85 0.18063 73 -> 83 -0.14977 73 -> 85 0.36155 75 -> 83 -0.12818 75 -> 84 0.12964 Excited State 61: Singlet-A 7.2538 eV 170.92 nm f=0.0341 71 -> 81 0.11208 72 -> 83 0.26242 72 -> 84 -0.12947 72 -> 85 0.19125 73 -> 81 0.12324 73 -> 83 0.27277 73 -> 84 -0.20916 73 -> 85 -0.26973 74 -> 85 -0.12727 76 -> 85 0.10081 79 -> 96 -0.12271 Excited State 62: Singlet-A 7.3112 eV 169.58 nm f=0.0271 68 -> 81 -0.11384 71 -> 83 0.25616 71 -> 84 -0.15339 71 -> 85 0.15071 73 -> 81 -0.12637 73 -> 85 -0.12751 74 -> 83 0.16356 75 -> 83 -0.13095 75 -> 84 0.13591 75 -> 85 -0.14637 76 -> 87 0.13629 78 -> 88 0.23232 79 -> 87 0.12537 79 -> 89 -0.23868 Excited State 63: Singlet-A 7.3653 eV 168.34 nm f=0.0831 66 -> 80 0.13093 68 -> 81 0.10006 72 -> 84 -0.12716 74 -> 83 -0.19163 74 -> 85 -0.13539 75 -> 84 -0.16823 75 -> 85 0.12763 76 -> 89 -0.17376 77 -> 86 -0.11421 78 -> 88 0.40206 79 -> 87 0.13445 79 -> 89 -0.16651 Excited State 64: Singlet-A 7.3915 eV 167.74 nm f=0.0002 71 -> 81 -0.14654 72 -> 83 0.20516 72 -> 84 0.19475 76 -> 88 -0.10324 78 -> 87 -0.10840 78 -> 89 0.26751 78 -> 90 0.21284 78 -> 91 -0.15446 79 -> 88 -0.24782 79 -> 96 0.22520 79 -> 98 0.13845 Excited State 65: Singlet-A 7.3996 eV 167.55 nm f=0.0174 72 -> 83 0.27548 72 -> 84 0.53391 72 -> 86 0.10794 78 -> 89 -0.12403 78 -> 90 -0.10027 79 -> 96 -0.10582 Excited State 66: Singlet-A 7.4450 eV 166.53 nm f=0.0067 71 -> 81 0.12949 75 -> 83 0.10027 76 -> 88 0.12468 78 -> 89 -0.29621 78 -> 90 0.23344 78 -> 91 -0.15839 79 -> 88 0.22772 79 -> 94 -0.13746 79 -> 96 0.33136 79 -> 98 0.13646 Excited State 67: Singlet-A 7.4925 eV 165.48 nm f=0.0248 66 -> 80 0.15036 71 -> 83 0.30805 71 -> 84 0.17613 73 -> 81 0.10753 73 -> 83 -0.12471 73 -> 84 -0.16720 74 -> 84 0.11839 75 -> 83 -0.23182 75 -> 84 -0.30342 Excited State 68: Singlet-A 7.5179 eV 164.92 nm f=0.0029 78 -> 96 0.23621 78 -> 98 -0.27854 79 -> 91 -0.16991 79 -> 97 0.47609 79 ->100 0.12274 Excited State 69: Singlet-A 7.5227 eV 164.81 nm f=0.0446 64 -> 80 0.22215 66 -> 80 0.30643 67 -> 80 -0.10488 70 -> 80 0.16493 70 -> 83 0.13725 71 -> 84 -0.23273 75 -> 84 0.16771 76 -> 87 0.12732 Excited State 70: Singlet-A 7.5764 eV 163.64 nm f=0.0123 76 -> 92 0.10054 78 -> 97 0.42579 79 -> 96 0.20460 79 -> 98 -0.35196 Excited State 71: Singlet-A 7.5896 eV 163.36 nm f=0.0014 67 -> 80 0.13393 69 -> 82 0.17232 70 -> 80 -0.14714 70 -> 82 0.15666 70 -> 83 -0.13484 71 -> 84 -0.23187 71 -> 85 0.11552 73 -> 81 0.25970 73 -> 83 -0.10879 74 -> 82 -0.12858 74 -> 84 -0.16412 75 -> 82 -0.10218 76 -> 87 0.15919 Excited State 72: Singlet-A 7.6313 eV 162.47 nm f=0.0082 60 -> 80 -0.10674 61 -> 80 -0.15033 62 -> 80 -0.11976 64 -> 81 0.10212 66 -> 81 0.17976 68 -> 80 0.27592 70 -> 81 0.24041 70 -> 82 -0.20299 73 -> 81 0.10784 73 -> 85 0.13142 74 -> 81 0.11790 75 -> 81 -0.12020 76 -> 87 0.10047 Excited State 73: Singlet-A 7.6385 eV 162.31 nm f=0.0108 68 -> 80 0.16855 68 -> 82 -0.10105 69 -> 82 0.31525 70 -> 82 0.14680 73 -> 81 -0.11521 73 -> 82 -0.13449 73 -> 84 -0.10079 73 -> 85 0.11822 74 -> 81 0.10144 74 -> 82 -0.18279 75 -> 82 -0.21665 77 -> 87 -0.10855 Excited State 74: Singlet-A 7.6809 eV 161.42 nm f=0.2012 70 -> 82 0.10368 71 -> 83 0.13768 71 -> 84 0.15245 73 -> 83 0.13457 73 -> 84 0.19895 73 -> 86 -0.19422 74 -> 86 0.21352 75 -> 86 0.19409 76 -> 86 0.33714 77 -> 86 -0.13212 78 -> 90 -0.11561 Excited State 75: Singlet-A 7.6901 eV 161.22 nm f=0.0018 69 -> 82 0.11030 76 -> 86 0.11203 76 -> 87 0.13058 77 -> 87 0.55542 Excited State 76: Singlet-A 7.7026 eV 160.96 nm f=0.0174 64 -> 82 0.12248 67 -> 82 -0.13938 69 -> 80 -0.10235 69 -> 82 -0.18646 70 -> 81 -0.18991 70 -> 82 0.24280 73 -> 83 0.13825 73 -> 85 0.13372 73 -> 86 0.13638 74 -> 82 0.13434 76 -> 86 -0.13159 76 -> 87 0.10659 77 -> 87 0.22990 78 -> 90 -0.13138 Excited State 77: Singlet-A 7.7320 eV 160.35 nm f=0.0406 69 -> 82 0.14500 71 -> 83 0.10900 71 -> 84 0.20382 73 -> 81 0.10007 73 -> 83 0.12651 73 -> 84 0.28444 73 -> 86 0.14225 74 -> 83 0.12857 74 -> 84 0.13338 75 -> 84 0.19596 76 -> 86 -0.18848 78 -> 90 0.19374 79 -> 96 -0.10809 Excited State 78: Singlet-A 7.7441 eV 160.10 nm f=0.0075 64 -> 82 0.14151 66 -> 81 0.18891 67 -> 82 -0.15554 69 -> 80 0.16728 69 -> 82 -0.11148 70 -> 81 0.24424 70 -> 82 0.36588 73 -> 83 -0.14517 78 -> 90 0.14275 Excited State 79: Singlet-A 7.7492 eV 160.00 nm f=0.0455 68 -> 80 0.13494 69 -> 80 -0.17906 70 -> 81 -0.11289 73 -> 85 0.15889 76 -> 86 0.12367 76 -> 96 -0.12954 77 -> 87 -0.11482 78 -> 90 0.32074 79 -> 94 0.15655 79 -> 96 -0.15976 Excited State 80: Singlet-A 7.7600 eV 159.77 nm f=0.0436 62 -> 80 -0.13130 66 -> 80 -0.17050 67 -> 80 0.11272 69 -> 81 -0.14167 71 -> 83 0.28341 71 -> 85 0.13409 73 -> 81 -0.20960 74 -> 83 -0.19036 74 -> 85 -0.15054 75 -> 83 0.23113 75 -> 85 0.13984 76 -> 86 -0.14996 Excited State 81: Singlet-A 7.8027 eV 158.90 nm f=0.0033 71 -> 83 -0.13817 71 -> 84 0.13615 71 -> 85 -0.12795 76 -> 87 0.40570 76 -> 89 0.11665 77 -> 87 -0.18674 78 -> 93 -0.10156 78 -> 94 0.30333 79 -> 91 0.11722 79 -> 97 0.10794 79 -> 99 0.11058 Excited State 82: Singlet-A 7.8042 eV 158.87 nm f=0.0104 60 -> 80 0.15738 63 -> 80 0.15667 64 -> 81 0.11715 65 -> 80 0.36263 66 -> 81 0.16509 68 -> 83 0.12929 69 -> 80 -0.30252 77 -> 87 0.12536 Excited State 83: Singlet-A 7.8306 eV 158.33 nm f=0.0015 71 -> 83 0.13414 76 -> 87 -0.20520 78 -> 91 -0.11492 78 -> 92 0.18469 78 -> 93 -0.14844 78 -> 94 0.31262 78 -> 96 0.12415 79 -> 90 0.14410 79 -> 91 0.16659 79 -> 93 -0.13073 79 -> 94 -0.12426 79 -> 95 -0.12595 79 -> 97 0.12512 79 -> 99 -0.14607 79 ->100 -0.12042 Excited State 84: Singlet-A 7.8352 eV 158.24 nm f=0.0553 71 -> 84 -0.21676 73 -> 86 0.25115 74 -> 84 0.23093 75 -> 84 -0.17433 75 -> 86 -0.12827 76 -> 86 0.31257 76 -> 87 0.14562 79 -> 99 -0.13963 Excited State 85: Singlet-A 7.8489 eV 157.96 nm f=0.0091 71 -> 84 -0.12270 72 -> 99 -0.10850 73 -> 86 0.10743 76 -> 86 0.13420 76 -> 87 -0.18310 78 -> 94 0.26284 79 -> 93 0.27594 79 -> 95 0.24018 79 -> 99 0.27127 79 ->100 0.10144 Excited State 86: Singlet-A 7.8726 eV 157.49 nm f=0.0195 69 -> 80 0.21277 69 -> 83 0.10500 71 -> 84 -0.20809 73 -> 83 0.18205 73 -> 85 0.11399 73 -> 86 -0.10301 74 -> 84 0.16229 75 -> 84 -0.10980 76 -> 86 -0.20568 78 -> 90 0.12344 78 -> 91 -0.11070 78 -> 94 0.10768 78 -> 99 0.17882 79 -> 94 0.19437 Excited State 87: Singlet-A 7.8909 eV 157.12 nm f=0.0116 69 -> 80 0.25977 71 -> 83 0.10548 71 -> 99 -0.12183 73 -> 83 0.10204 73 -> 84 -0.15318 73 -> 85 0.14419 73 -> 86 0.13157 76 -> 86 0.17969 78 -> 91 0.16002 78 -> 99 -0.17395 78 ->100 -0.13438 79 -> 92 0.10275 Excited State 88: Singlet-A 7.9053 eV 156.84 nm f=0.0179 69 -> 80 -0.10587 71 -> 84 -0.15940 71 -> 99 -0.11726 73 -> 84 0.12243 73 -> 86 -0.15162 74 -> 84 0.15382 75 -> 84 -0.12259 76 -> 86 -0.20098 78 -> 91 0.22009 78 -> 92 0.12100 78 -> 99 -0.17843 78 ->100 -0.13061 79 -> 92 0.15713 79 -> 96 0.13888 Excited State 89: Singlet-A 7.9150 eV 156.64 nm f=0.0453 69 -> 80 -0.13160 71 -> 99 0.10291 73 -> 85 -0.14222 73 -> 86 0.10552 76 -> 94 -0.19468 78 -> 99 0.24353 79 -> 92 0.12328 79 -> 94 0.38561 79 -> 96 0.14522 79 -> 98 0.12053 Excited State 90: Singlet-A 7.9939 eV 155.10 nm f=0.0310 62 -> 82 0.13882 65 -> 82 0.10446 66 -> 82 0.32534 67 -> 82 0.33535 68 -> 82 -0.19758 70 -> 82 0.21331 71 -> 82 0.13697 79 -> 93 -0.12425 Excited State 91: Singlet-A 7.9951 eV 155.08 nm f=0.0034 76 -> 91 0.16075 78 -> 92 0.18179 78 -> 93 0.22069 78 -> 99 -0.12141 79 -> 90 0.11305 79 -> 91 0.15044 79 -> 93 0.38070 79 -> 94 0.16932 79 -> 95 0.12929 79 -> 99 -0.17568 Excited State 92: Singlet-A 8.0273 eV 154.45 nm f=0.0407 76 -> 89 0.25712 76 -> 90 0.17752 76 -> 91 0.10472 77 -> 88 -0.13946 77 -> 89 0.23515 78 -> 88 0.10001 78 -> 91 -0.10297 78 -> 94 -0.19362 78 -> 98 -0.12273 79 -> 91 0.21952 79 -> 99 0.10672 Excited State 93: Singlet-A 8.0477 eV 154.06 nm f=0.0095 76 -> 89 0.14848 76 -> 91 -0.13543 76 -> 92 0.17129 77 -> 88 -0.16025 77 -> 89 0.26748 78 -> 90 0.10546 78 -> 91 0.17130 78 -> 97 -0.11669 78 -> 99 0.11280 78 ->100 0.10128 79 -> 91 -0.14647 79 -> 92 0.21187 79 -> 93 0.16073 79 -> 94 -0.16099 79 -> 99 -0.12116 Excited State 94: Singlet-A 8.0643 eV 153.74 nm f=0.0122 72 -> 99 -0.10227 76 -> 90 0.11166 76 -> 92 0.17927 77 -> 88 0.13692 77 -> 89 -0.22188 78 -> 92 0.19140 78 -> 94 -0.17434 78 -> 99 0.13936 78 ->100 0.10521 79 -> 92 0.23448 79 -> 93 -0.10982 79 -> 94 -0.16707 79 -> 99 0.22037 79 ->100 0.15749 Excited State 95: Singlet-A 8.0864 eV 153.32 nm f=0.0158 69 -> 81 0.12887 75 -> 88 0.11459 76 -> 88 0.33144 76 -> 89 0.16454 76 -> 91 -0.10092 77 -> 88 0.18145 77 -> 89 -0.28172 79 -> 99 -0.12273 Excited State 96: Singlet-A 8.1265 eV 152.57 nm f=0.0286 65 -> 81 0.12891 65 -> 82 -0.21211 66 -> 82 0.19467 67 -> 82 0.10823 68 -> 81 -0.17084 68 -> 82 0.47615 69 -> 82 0.13682 Excited State 97: Singlet-A 8.1581 eV 151.98 nm f=0.0216 69 -> 99 0.11337 74 -> 99 0.16133 74 ->100 0.10250 75 -> 99 0.15511 76 -> 88 0.25643 76 -> 90 -0.21958 76 -> 91 0.10178 76 -> 99 0.21907 76 ->100 0.14021 77 -> 88 -0.14121 78 -> 96 0.11912 79 -> 90 0.10927 Excited State 98: Singlet-A 8.1796 eV 151.58 nm f=0.0066 64 -> 80 0.10541 67 -> 80 0.13211 69 -> 81 -0.21535 76 -> 88 0.30236 76 -> 89 -0.13929 76 -> 99 -0.13331 77 -> 89 0.28790 78 -> 89 0.11875 Excited State 99: Singlet-A 8.2077 eV 151.06 nm f=0.0041 77 -> 88 0.56479 77 -> 89 0.27419 Excited State 100: Singlet-A 8.2231 eV 150.78 nm f=0.0013 62 -> 80 0.11721 67 -> 80 0.11321 68 -> 82 0.11948 69 -> 81 -0.19890 74 -> 99 0.13732 75 -> 99 0.13783 76 -> 87 -0.11110 76 -> 90 0.16673 76 -> 91 -0.12903 76 -> 99 0.19918 76 ->100 0.11004 77 -> 88 0.13998 78 -> 96 -0.16853 78 -> 98 -0.13511 Leave Link 914 at Sat Aug 2 21:04:09 2008, MaxMem= 1009254400 cpu: 431.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -2.10484 -2.04521 -2.00080 -1.98229 -1.89445 Alpha occ. eigenvalues -- -1.79930 -1.63338 -1.59134 -1.58090 -1.55359 Alpha occ. eigenvalues -- -1.50314 -1.47741 -1.47496 -1.41000 -1.37672 Alpha occ. eigenvalues -- -1.37448 -1.33991 -1.23297 -1.20543 -1.20224 Alpha occ. eigenvalues -- -1.15617 -1.13873 -1.13068 -1.12300 -1.10973 Alpha occ. eigenvalues -- -1.07530 -1.04949 -1.04735 -1.02994 -1.00884 Alpha occ. eigenvalues -- -0.99227 -0.97998 -0.97513 -0.93813 -0.93112 Alpha occ. eigenvalues -- -0.92941 -0.91040 -0.88203 -0.86861 -0.86028 Alpha occ. eigenvalues -- -0.84519 -0.83545 -0.82480 -0.81921 -0.80413 Alpha occ. eigenvalues -- -0.78742 -0.78317 -0.77767 -0.76930 -0.76799 Alpha occ. eigenvalues -- -0.76337 -0.75061 -0.74514 -0.74005 -0.73607 Alpha occ. eigenvalues -- -0.73498 -0.73348 -0.72500 -0.71360 -0.70953 Alpha occ. eigenvalues -- -0.70607 -0.70220 -0.69464 -0.68902 -0.68415 Alpha occ. eigenvalues -- -0.67782 -0.67614 -0.67079 -0.66462 -0.66114 Alpha occ. eigenvalues -- -0.63583 -0.63068 -0.61425 -0.60795 -0.60771 Alpha occ. eigenvalues -- -0.56205 -0.54361 -0.52591 -0.51215 Alpha virt. eigenvalues -- -0.25655 -0.22961 -0.22134 -0.21531 -0.21248 Alpha virt. eigenvalues -- -0.20047 -0.16742 -0.15431 -0.14145 -0.14048 Alpha virt. eigenvalues -- -0.12039 -0.11774 -0.11659 -0.10403 -0.10137 Alpha virt. eigenvalues -- -0.09295 -0.08963 -0.08780 -0.07207 -0.07010 Alpha virt. eigenvalues -- -0.06617 -0.05434 -0.04895 -0.04215 -0.03032 Alpha virt. eigenvalues -- -0.02835 -0.02742 -0.02638 -0.02609 -0.02117 Alpha virt. eigenvalues -- -0.01392 -0.01341 0.00765 0.01569 0.01918 Alpha virt. eigenvalues -- 0.02284 0.02664 0.02696 0.03852 0.03926 Alpha virt. eigenvalues -- 0.04097 0.04812 0.04963 0.05153 0.05189 Alpha virt. eigenvalues -- 0.05649 0.06111 0.06445 0.08128 0.10058 Alpha virt. eigenvalues -- 0.10439 0.10475 0.11128 0.11173 0.11487 Alpha virt. eigenvalues -- 0.12311 0.12416 0.13328 0.14396 0.14434 Alpha virt. eigenvalues -- 0.16166 0.16953 0.17521 0.17849 0.18647 Alpha virt. eigenvalues -- 0.20060 0.21490 0.21801 0.22131 0.23576 Alpha virt. eigenvalues -- 0.28025 0.28579 0.30600 Molecular Orbital Coefficients 75 76 77 78 79 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.60771 -0.56205 -0.54361 -0.52591 -0.51215 1 1 O 1S 0.01048 0.01444 0.00032 -0.00266 -0.04587 2 2PX 0.00256 -0.01145 0.00222 0.00262 -0.03130 3 2PY 0.01130 -0.00056 -0.00230 -0.00409 0.01594 4 2PZ 0.01796 0.02442 -0.00018 0.00096 -0.06773 5 2 Co 1S 0.00154 0.00263 -0.00060 0.00139 0.01437 6 2PX 0.03351 0.00768 0.00833 -0.00215 -0.00750 7 2PY 0.01074 -0.00221 -0.00244 0.01287 0.00280 8 2PZ -0.00529 -0.00074 -0.00089 0.00028 -0.02041 9 3D 0 -0.11680 -0.10098 -0.01943 0.00378 0.03718 10 3D+1 0.35723 0.26499 0.07563 0.01958 0.04410 11 3D-1 -0.16972 -0.01527 -0.01393 0.21853 -0.00775 12 3D+2 0.14815 0.10118 0.02161 0.00253 -0.08588 13 3D-2 -0.07250 -0.01133 0.01167 0.01613 -0.00447 14 3 C 1S -0.00771 0.01260 -0.00004 0.00087 0.01048 15 2PX 0.00385 -0.02007 -0.00201 -0.00098 -0.00983 16 2PY -0.00364 -0.00612 0.00202 0.00020 -0.00684 17 2PZ -0.16033 0.44741 0.01093 0.02288 0.44256 18 4 N 1S 0.02852 -0.01329 0.01400 0.01815 -0.00209 19 2PX -0.04418 -0.00619 -0.00955 -0.02176 -0.01580 20 2PY -0.06098 -0.02023 -0.00236 -0.05656 -0.06672 21 2PZ -0.11320 -0.16825 0.04459 -0.22267 -0.36442 22 5 N 1S -0.03505 0.01068 -0.00333 -0.00456 0.00093 23 2PX -0.08023 0.08846 0.00276 0.07041 -0.04613 24 2PY 0.00227 -0.09471 -0.01710 -0.12408 0.08956 25 2PZ -0.13700 0.27492 0.03073 0.32444 -0.22832 26 6 N 1S 0.00499 0.02347 -0.01678 -0.00697 -0.00811 27 2PX 0.07550 0.09469 -0.02425 -0.07091 -0.04136 28 2PY 0.08186 0.08824 0.00953 -0.11958 -0.07851 29 2PZ 0.27099 0.29373 -0.01696 -0.33056 -0.20678 30 7 C 1S -0.00549 0.00379 -0.00165 -0.00292 0.00074 31 2PX -0.00259 -0.00911 0.00444 0.00235 0.00083 32 2PY 0.03610 -0.06057 0.00477 0.05510 0.02265 33 2PZ 0.11874 -0.25087 -0.00046 0.24979 0.12204 34 8 C 1S -0.01161 0.00987 -0.00194 0.00674 0.00469 35 2PX 0.02420 0.01204 0.00572 -0.00666 0.00282 36 2PY 0.00759 -0.03588 -0.00169 -0.01572 -0.02618 37 2PZ -0.04811 0.19742 -0.01354 0.17093 0.10400 38 9 C 1S 0.00169 0.00787 0.00150 -0.00008 0.00426 39 2PX -0.01143 -0.00357 -0.00321 0.00318 -0.00043 40 2PY -0.00217 0.02140 0.00288 0.00057 0.01664 41 2PZ 0.02563 -0.08922 0.00075 -0.05748 -0.02379 42 10 H 1S 0.00028 -0.01640 -0.00257 -0.00080 -0.00613 43 11 C 1S -0.01028 0.01049 -0.00191 -0.00591 0.00374 44 2PX 0.02006 0.01351 0.00760 0.00610 0.00678 45 2PY -0.00399 0.02802 0.00035 -0.00888 0.02386 46 2PZ -0.14988 0.20213 0.02518 -0.15751 0.11733 47 12 C 1S 0.00375 0.00784 0.00127 0.00017 0.00490 48 2PX -0.01841 -0.00499 -0.00158 -0.00295 -0.00273 49 2PY 0.00083 -0.01723 -0.00032 -0.00220 -0.01624 50 2PZ 0.09000 -0.09060 -0.00620 0.05276 -0.02777 51 13 C 1S -0.00056 0.00374 0.00239 -0.00591 -0.00227 52 2PX -0.00055 0.00556 -0.00183 0.00235 0.00560 53 2PY -0.02081 0.01995 -0.00364 -0.01084 -0.00350 54 2PZ -0.07947 0.09911 0.00238 -0.07446 -0.02482 55 14 H 1S 0.06845 -0.09234 -0.00287 0.06993 0.02069 56 15 C 1S -0.00550 -0.00312 0.00069 -0.00297 -0.00214 57 2PX 0.02634 -0.01147 -0.00481 0.03436 0.02526 58 2PY 0.08193 -0.05405 -0.00692 0.11580 0.09802 59 2PZ 0.29813 -0.19748 -0.02412 0.39830 0.34722 60 16 C 1S -0.01146 -0.00119 0.00354 0.00382 -0.00302 61 2PX 0.00722 -0.00803 0.00525 -0.00661 0.00397 62 2PY 0.11470 0.04650 -0.01598 0.00226 0.02934 63 2PZ 0.29032 0.09387 -0.02113 -0.00854 0.07207 64 17 C 1S 0.01942 0.01787 -0.00331 -0.00184 -0.00477 65 2PX -0.00390 -0.00803 -0.00385 0.00840 0.00804 66 2PY -0.05443 -0.04436 0.00780 -0.00238 0.00432 67 2PZ -0.15763 -0.01800 0.00510 -0.00313 -0.02632 68 18 C 1S 0.04315 0.01627 -0.00109 -0.02803 -0.00417 69 2PX 0.06958 0.03063 -0.00419 -0.04005 -0.00831 70 2PY -0.00692 0.01957 -0.00260 0.03906 0.00145 71 2PZ 0.14100 0.01953 0.00225 -0.03818 -0.00349 72 19 H 1S 0.00095 -0.01972 0.00557 0.02513 0.00962 73 20 C 1S 0.00983 0.02031 0.00108 0.01381 -0.01265 74 2PX -0.06771 -0.03551 0.01158 0.03213 0.00976 75 2PY -0.02204 -0.07261 -0.00223 -0.01093 0.03741 76 2PZ -0.18513 -0.06699 -0.00777 0.08301 0.03221 77 21 H 1S -0.16550 -0.08020 -0.00605 0.08233 0.04419 78 22 C 1S -0.03153 0.01280 0.00050 0.02634 -0.00429 79 2PX -0.06917 0.02236 0.00162 0.04100 -0.00766 80 2PY -0.04761 -0.02224 -0.00140 0.03771 -0.00435 81 2PZ -0.09265 0.01663 -0.00106 0.03449 -0.00535 82 23 C 1S -0.00635 0.01641 -0.00016 0.00237 -0.00592 83 2PX -0.00597 -0.00494 -0.00376 -0.00495 0.00279 84 2PY -0.00276 0.04099 0.00211 -0.00373 -0.00306 85 2PZ 0.06134 -0.01825 -0.00687 0.00113 -0.02722 86 24 H 1S -0.05182 0.00189 0.00590 0.00812 0.02125 87 25 C 1S 0.02007 0.00104 0.00171 -0.00178 -0.00457 88 2PX -0.00298 -0.00595 0.00488 0.00530 0.00839 89 2PY 0.05177 -0.03865 -0.00636 0.00252 -0.03047 90 2PZ -0.07800 0.09036 0.02744 0.01423 0.07612 91 26 C 1S -0.00132 0.00310 -0.00299 0.00353 0.00125 92 2PX 0.00701 -0.00171 0.00116 0.00293 -0.00156 93 2PY 0.00055 0.06755 -0.00023 0.06411 -0.02745 94 2PZ 0.00434 -0.23988 -0.01942 -0.24332 0.13445 95 27 C 1S -0.00017 -0.00167 -0.00044 0.00552 -0.00488 96 2PX -0.00552 -0.01088 -0.00188 -0.02840 0.02256 97 2PY 0.00686 0.05566 -0.00121 0.12268 -0.11879 98 2PZ -0.05439 -0.18769 0.00526 -0.37906 0.37282 99 28 C 1S 0.00245 0.00435 0.00155 0.00591 -0.00327 100 2PX 0.00139 0.00278 -0.00246 -0.00261 0.00653 101 2PY 0.00778 -0.02289 0.00172 -0.01395 0.00371 102 2PZ -0.00865 0.09677 0.00559 0.07461 -0.02923 103 29 H 1S -0.02358 0.06009 -0.00281 0.04767 0.01343 104 30 N 1S 0.02246 -0.01242 0.00467 -0.01879 -0.00659 105 2PX -0.03200 -0.00606 -0.01171 0.01719 -0.00662 106 2PY -0.00361 0.02832 0.02106 -0.06166 0.07930 107 2PZ 0.10016 -0.16828 -0.03949 0.18970 -0.37668 108 31 N 1S 0.00401 -0.00232 0.00043 -0.00215 0.00262 109 2PX 0.21416 0.03240 -0.15272 -0.00248 -0.00186 110 2PY -0.00258 -0.00203 0.00681 -0.00154 -0.00770 111 2PZ -0.03753 -0.00125 0.02159 0.00473 -0.00108 112 32 C 1S -0.00068 0.00887 0.00034 0.00192 -0.00742 113 2PX -0.10467 -0.04756 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0.07841 0.00198 -0.01137 DENSITY MATRIX. 1 2 3 4 5 1 1 O 1S 1.58556 2 2PX -0.12961 1.54255 3 2PY 0.16237 -0.31023 1.59495 4 2PZ 0.18212 0.11532 -0.10540 1.49476 5 2 Co 1S 0.18512 0.02618 -0.00355 0.22296 0.45155 6 2PX -0.05366 0.04185 -0.00478 -0.06444 0.00370 7 2PY 0.01846 -0.00723 0.05308 0.01530 -0.00050 8 2PZ -0.32044 -0.06928 0.02681 -0.39231 0.01274 9 3D 0 0.15601 0.06926 -0.04094 0.29833 -0.03577 10 3D+1 0.04002 0.00923 -0.01789 0.08446 -0.00829 11 3D-1 -0.00432 -0.00958 -0.00710 -0.02107 0.00533 12 3D+2 0.00490 -0.00234 -0.00299 0.00565 -0.01445 13 3D-2 -0.00241 -0.00282 0.00204 -0.00282 0.00261 14 3 C 1S -0.00265 -0.00334 0.00058 -0.00350 0.00950 15 2PX 0.00344 0.00321 -0.00073 0.00217 -0.02411 16 2PY -0.00042 -0.00004 -0.00159 0.00026 0.00100 17 2PZ -0.01371 -0.00544 0.00561 -0.01524 0.00996 18 4 N 1S -0.03553 -0.01588 -0.01133 -0.00682 0.24152 19 2PX 0.01492 -0.00524 0.00163 -0.01118 -0.17535 20 2PY 0.01504 0.00220 -0.00210 -0.01256 -0.17409 21 2PZ 0.04569 0.01733 -0.01427 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0.00000 0.92725 149 54 H 1S 0.00000 0.00000 0.00000 0.90705 150 55 H 1S 0.00000 0.00000 0.00000 0.00000 0.96843 151 56 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 152 57 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 151 56 H 1S 0.74688 152 57 H 1S 0.00000 0.74534 Gross orbital populations: 1 1 1 O 1S 1.58556 2 2PX 1.54255 3 2PY 1.59495 4 2PZ 1.49476 5 2 Co 1S 0.45155 6 2PX 0.41240 7 2PY 0.41362 8 2PZ 0.37383 9 3D 0 0.62458 10 3D+1 1.87795 11 3D-1 1.95253 12 3D+2 1.98097 13 3D-2 0.73511 14 3 C 1S 1.06458 15 2PX 0.94553 16 2PY 0.91365 17 2PZ 1.19891 18 4 N 1S 1.35613 19 2PX 1.16900 20 2PY 1.19030 21 2PZ 1.57412 22 5 N 1S 1.36418 23 2PX 1.23123 24 2PY 1.18696 25 2PZ 1.48230 26 6 N 1S 1.36940 27 2PX 1.22241 28 2PY 1.18624 29 2PZ 1.48872 30 7 C 1S 1.08645 31 2PX 1.00127 32 2PY 0.92940 33 2PZ 0.79751 34 8 C 1S 1.08918 35 2PX 0.94959 36 2PY 1.01097 37 2PZ 0.70791 38 9 C 1S 1.05248 39 2PX 0.96570 40 2PY 0.97415 41 2PZ 1.01159 42 10 H 1S 0.94969 43 11 C 1S 1.08941 44 2PX 0.95305 45 2PY 1.00961 46 2PZ 0.70906 47 12 C 1S 1.05275 48 2PX 0.96094 49 2PY 0.97923 50 2PZ 1.01179 51 13 C 1S 1.05212 52 2PX 0.97895 53 2PY 0.96370 54 2PZ 1.01163 55 14 H 1S 0.94283 56 15 C 1S 1.06803 57 2PX 0.92027 58 2PY 0.96424 59 2PZ 1.15977 60 16 C 1S 1.08830 61 2PX 1.01071 62 2PY 0.92906 63 2PZ 0.71746 64 17 C 1S 1.05739 65 2PX 0.96398 66 2PY 0.97428 67 2PZ 1.00828 68 18 C 1S 1.06124 69 2PX 0.96336 70 2PY 0.99163 71 2PZ 0.99788 72 19 H 1S 0.95962 73 20 C 1S 1.05495 74 2PX 0.91680 75 2PY 0.95633 76 2PZ 0.99888 77 21 H 1S 0.96410 78 22 C 1S 1.06112 79 2PX 0.96111 80 2PY 0.99092 81 2PZ 1.00213 82 23 C 1S 1.05726 83 2PX 0.95796 84 2PY 0.97877 85 2PZ 1.01010 86 24 H 1S 0.94944 87 25 C 1S 1.08895 88 2PX 1.01135 89 2PY 0.92563 90 2PZ 0.72406 91 26 C 1S 1.08603 92 2PX 0.99801 93 2PY 0.93169 94 2PZ 0.79289 95 27 C 1S 1.06847 96 2PX 0.92043 97 2PY 0.96709 98 2PZ 1.16036 99 28 C 1S 1.05195 100 2PX 0.98224 101 2PY 0.96219 102 2PZ 1.00940 103 29 H 1S 0.94440 104 30 N 1S 1.35421 105 2PX 1.15363 106 2PY 1.20929 107 2PZ 1.56556 108 31 N 1S 1.22687 109 2PX 1.59007 110 2PY 1.15041 111 2PZ 1.11576 112 32 C 1S 1.08348 113 2PX 1.04120 114 2PY 0.88882 115 2PZ 0.95939 116 33 C 1S 1.08807 117 2PX 1.02571 118 2PY 0.87571 119 2PZ 0.97101 120 34 C 1S 1.08018 121 2PX 0.87276 122 2PY 0.92528 123 2PZ 0.89816 124 35 N 1S 1.35123 125 2PX 1.45402 126 2PY 1.13398 127 2PZ 1.23978 128 36 H 1S 0.89839 129 37 H 1S 0.96261 130 38 H 1S 0.94914 131 39 C 1S 1.05450 132 2PX 0.92668 133 2PY 0.95165 134 2PZ 0.99361 135 40 H 1S 0.96854 136 41 H 1S 0.95914 137 42 H 1S 0.94227 138 43 H 1S 0.94646 139 44 H 1S 0.94470 140 45 H 1S 0.94381 141 46 H 1S 0.94085 142 47 H 1S 0.94377 143 48 H 1S 0.94270 144 49 H 1S 0.94616 145 50 H 1S 0.94629 146 51 H 1S 0.94322 147 52 H 1S 0.80052 148 53 H 1S 0.92725 149 54 H 1S 0.90705 150 55 H 1S 0.96843 151 56 H 1S 0.74688 152 57 H 1S 0.74534 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.217813 2 Co 0.177456 3 C -0.122668 4 N -0.289557 5 N -0.264670 6 N -0.266770 7 C 0.185379 8 C 0.242347 9 C -0.003919 10 H 0.050311 11 C 0.238876 12 C -0.004708 13 C -0.006400 14 H 0.057166 15 C -0.112308 16 C 0.254478 17 C -0.003924 18 C -0.014105 19 H 0.040384 20 C 0.073038 21 H 0.035900 22 C -0.015275 23 C -0.004093 24 H 0.050558 25 C 0.250016 26 C 0.191385 27 C -0.116352 28 C -0.005776 29 H 0.055598 30 N -0.282695 31 N -0.083102 32 C 0.027108 33 C 0.039492 34 C 0.223619 35 N -0.179006 36 H 0.101610 37 H 0.037392 38 H 0.050859 39 C 0.073554 40 H 0.031457 41 H 0.040865 42 H 0.057726 43 H 0.053544 44 H 0.055299 45 H 0.056186 46 H 0.059150 47 H 0.056226 48 H 0.057299 49 H 0.053841 50 H 0.053714 51 H 0.056778 52 H 0.199483 53 H 0.072751 54 H 0.092954 55 H 0.031568 56 H 0.253120 57 H 0.254658 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O 0.289965 2 Co 0.177456 3 C -0.072358 4 N -0.289557 5 N -0.264670 6 N -0.266770 7 C 0.185379 8 C 0.242347 9 C 0.110829 10 H 0.000000 11 C 0.238876 12 C 0.108817 13 C 0.104479 14 H 0.000000 15 C -0.058467 16 C 0.254478 17 C 0.103713 18 C 0.057847 19 H 0.000000 20 C 0.108938 21 H 0.000000 22 C 0.057047 23 C 0.104191 24 H 0.000000 25 C 0.250016 26 C 0.191385 27 C -0.062809 28 C 0.105708 29 H 0.000000 30 N -0.282695 31 N 0.116381 32 C 0.099859 33 C 0.132446 34 C 0.325229 35 N -0.179006 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 C 0.110945 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 11143.4584 Charge= -88.4843 electrons Dipole moment (field-independent basis, Debye): X= 11.4870 Y= 5.2220 Z= -0.5768 Tot= 12.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2626.8080 YY= -2417.2647 ZZ= -1152.1220 XY= 4.0293 XZ= 22.0182 YZ= 13.8630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -561.4098 YY= -351.8664 ZZ= 913.2762 XY= 4.0293 XZ= 22.0182 YZ= 13.8630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 783.0849 YYY= 18.4599 ZZZ= -1875.4468 XYY= -471.8033 XXY= -77.9797 XXZ= 992.9392 XZZ= -343.1075 YZZ= 153.2510 YYZ= 1290.2439 XYZ= -16.1020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-34181.8927 YYYY=-28893.9181 ZZZZ=-12101.9471 XXXY= -571.1464 XXXZ= 627.9606 YYYX= 484.8493 YYYZ= -153.9070 ZZZX= -1043.8286 ZZZY= 441.5385 XXYY=-14616.9405 XXZZ= -3531.2378 YYZZ= -4160.2652 XXYZ= 32.8687 YYXZ= 829.6862 ZZXY= 102.7144 N-N= 1.451461852769D+03 E-N= 0.000000000000D+00 KE=-3.198199404437D+03 Orbital energies and kinetic energies (alpha): 1 2 75 (A)--O -0.60771 -20.93784 76 (A)--O -0.56205 -20.71267 77 (A)--O -0.54361 -19.44986 78 (A)--O -0.52591 -20.79668 79 (A)--O -0.51215 -20.76516 80 (A)--V -0.25655 -20.32235 81 (A)--V -0.22961 -20.66177 82 (A)--V -0.22134 -23.35881 83 (A)--V -0.21531 -20.77907 84 (A)--V -0.21248 -20.57291 Total kinetic energy from orbitals=-3.198199404437D+03 Leave Link 601 at Sat Aug 2 21:04:42 2008, MaxMem= 1009254400 cpu: 3.8 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A063\SP\RZINDO-RW\STO-3G\C22H27Co1N6O1(2+)\VASILIY.ZNAMENSKIY \02-Aug-2008\0\\#p ZINDO=(nstates=100,Window=(-20,100)) pop=regular\\R Co + water charge=+2 ZINDO\\2,1\O\Co,1,2.06312861\C,2,3.28303272,1,94. 98867395\N,2,1.94015764,1,86.21356596,3,46.55730822,0\N,2,1.89038939,4 ,171.65624516,1,-41.13485186,0\N,2,1.89708178,4,92.03680598,5,-45.5421 522,0\C,4,1.38894804,2,124.2575514,5,33.47086379,0\C,2,2.92643866,4,71 .8312037,7,168.8109961,0\C,8,1.50806075,2,143.99201794,4,-170.61330844 ,0\H,3,1.08221434,8,117.32037745,2,176.02162507,0\C,4,1.34945519,7,111 .16395915,6,-173.10772753,0\C,11,1.50861917,4,110.98451259,7,6.0859871 4,0\C,7,1.51263077,4,109.63993076,11,1.68187613,0\H,13,1.09394454,7,10 9.74798782,4,110.94298995,0\C,7,1.36516045,4,124.89713994,11,179.70465 54,0\C,6,1.30075986,2,127.63535407,4,22.70030151,0\C,16,1.51485283,6,1 10.73620331,2,158.7567509,0\C,17,1.54923421,16,102.02718644,6,-17.0300 1111,0\H,18,1.08959509,17,113.13009218,16,152.41213726,0\C,6,1.489517, 2,119.38514755,4,-173.71814821,0\H,20,1.09686268,6,106.65908478,2,107. 7768866,0\C,5,2.35294503,2,147.29790573,4,-20.98469229,0\C,22,1.549326 19,5,69.49764779,2,153.32846066,0\H,23,1.09119531,22,114.3371533,5,-13 0.25017424,0\C,5,1.30356717,2,128.994649,4,110.76245452,0\C,8,2.254804 44,2,68.0871654,4,-162.40713731,0\C,26,1.36939037,8,159.09423533,2,-1. 46998215,0\C,26,1.51180073,8,75.85849583,2,177.3166226,0\H,9,1.0906693 3,8,111.83184976,2,138.06695836,0\N,8,1.35047511,2,33.16834892,4,-163. 71534884,0\N,2,4.04967541,4,86.48600492,11,83.55699915,0\C,31,2.186466 73,2,45.37753506,4,-136.42287917,0\C,32,1.36361308,31,37.2744387,2,-17 9.60305718,0\C,31,1.34540071,2,26.60755952,4,42.81900775,0\N,34,1.3287 0556,31,109.39996802,2,-0.70946031,0\H,34,1.07609814,31,124.35635342,2 ,179.02028496,0\H,5,2.08007567,2,119.91781848,4,-96.25598759,0\H,17,1. 0909981,16,111.91829111,6,-139.59626382,0\C,5,1.48659228,2,119.1097510 8,4,-61.18321766,0\H,22,1.09307607,5,102.51773397,2,46.18484219,0\H,22 ,1.08942435,5,145.14490992,2,-105.61658464,0\H,23,1.0966577,22,111.447 93488,5,108.24429392,0\H,27,1.082141,26,118.29337691,8,176.66280182,0\ H,28,1.09066164,26,111.5410211,8,130.02297145,0\H,28,1.09404764,26,109 .74267266,8,-111.71155671,0\H,9,1.09512518,8,109.14916626,2,-103.91445 596,0\H,12,1.09077854,11,111.7618393,4,-133.67565791,0\H,12,1.09517431 ,11,109.19798053,4,108.46845726,0\H,15,1.08224734,7,118.31419953,4,-17 5.20533296,0\H,13,1.09060304,7,111.58336511,4,-130.82311758,0\H,17,1.0 9670764,16,109.96336137,6,101.4252237,0\H,31,1.01110302,2,151.92521457 ,4,43.8731292,0\H,32,1.07513779,31,166.29495681,2,-179.15911498,0\H,33 ,1.07664058,32,131.53324889,31,-179.98688929,0\H,18,1.09286375,17,109. 88458519,16,-86.0718043,0\H,2,2.64398604,4,69.4202758,11,-94.59498269, 0\H,1,0.96553582,2,118.43876209,4,157.55497368,0\\Version=AM64L-G03Rev D.02\State=1-A\HF=-226.9907053\RMSD=4.622e-09\Thermal=0.\PG=C01 [X(C22 H27Co1N6O1)]\\@ AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 4 minutes 25.2 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 03 at Sat Aug 2 21:05:34 2008.