Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=RCowp2ZINDO.gjf Output=RCowp2ZINDO.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/R/Gau-32374.inp -scrdir=/home/vasiliy.znamenskiy/R/ Entering Link 1 = /share/apps//g03/l1.exe PID= 32375. 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 30-Jul-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7700MB %nosave %chk=RCowp2ZINDO.chk ---------------------------------- #p ZINDO=(nstates=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=1/1; 9/41=100,42=1,49=10/14; 6//1; 99/5=1,9=1/99; Leave Link 1 at Wed Jul 30 00:07:22 2008, MaxMem= 1009254400 cpu: 4.4 (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 Wed Jul 30 00:07:35 2008, MaxMem= 1009254400 cpu: 3.6 (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 Wed Jul 30 00:07:48 2008, MaxMem= 1009254400 cpu: 0.4 (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 Wed Jul 30 00:08:00 2008, MaxMem= 1009254400 cpu: 0.4 (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 Wed Jul 30 00:08:12 2008, MaxMem= 1009254400 cpu: 1.4 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Wed Jul 30 00:08:23 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Wed Jul 30 00:08:35 2008, MaxMem= 1009254400 cpu: 2.5 (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 Wed Jul 30 00:08:48 2008, MaxMem= 1009254400 cpu: 3.5 (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 Wed Jul 30 00:09:05 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 152 NOA= 79 NOB= 79 NVA= 73 NVB= 73 Leave Link 801 at Wed Jul 30 00:09:16 2008, MaxMem= 1009254400 cpu: 0.2 (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: 11534 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 42 New state 3 was old state 69 New state 4 was old state 91 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 12 was old state 6 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 15 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 14 New state 25 was old state 21 New state 26 was old state 19 New state 27 was old state 25 New state 28 was old state 23 New state 29 was old state 45 New state 30 was old state 34 New state 31 was old state 53 New state 32 was old state 24 New state 33 was old state 21 New state 34 was old state 49 New state 35 was old state 25 New state 36 was old state 34 New state 37 was old state 27 New state 38 was old state 35 New state 39 was old state 59 New state 40 was old state 22 New state 41 was old state 28 New state 42 was old state 38 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 48 New state 47 was old state 33 New state 48 was old state 38 New state 49 was old state 55 New state 50 was old state 55 New state 51 was old state 37 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 74 New state 60 was old state 71 New state 61 was old state 74 New state 62 was old state 33 New state 63 was old state 80 New state 64 was old state 102 New state 65 was old state 86 New state 66 was old state 75 New state 67 was old state 75 New state 68 was old state 39 New state 69 was old state 99 New state 70 was old state 41 New state 71 was old state 51 New state 72 was old state 117 New state 73 was old state 85 New state 74 was old state 72 New state 75 was old state 109 New state 76 was old state 50 New state 77 was old state 44 New state 78 was old state 44 New state 79 was old state 60 New state 80 was old state 65 New state 81 was old state 78 New state 82 was old state 87 New state 83 was old state 87 New state 84 was old state 50 New state 85 was old state 65 New state 86 was old state 101 New state 87 was old state 66 New state 88 was old state 70 New state 89 was old state 70 New state 90 was old state 49 New state 91 was old state 70 New state 92 was old state 53 New state 93 was old state 81 New state 94 was old state 58 New state 95 was old state 120 New state 96 was old state 79 New state 97 was old state 77 New state 98 was old state 107 New state 99 was old state 58 New state 100 was old state 57 Excitation Energies [eV] at current iteration: Root 1 : 1.892000916689102 Root 2 : 1.980284740560301 Root 3 : 2.730997674370804 Root 4 : 2.880226245415437 Root 5 : 3.084274913932077 Root 6 : 3.443839608875920 Root 7 : 3.599914935371391 Root 8 : 3.910388416391568 Root 9 : 4.044536090743611 Root 10 : 4.263574639671354 Root 11 : 4.356162633535656 Root 12 : 4.456228894046033 Root 13 : 4.630232023174822 Root 14 : 4.841400693481835 Root 15 : 4.906629875749317 Root 16 : 4.923106782208956 Root 17 : 4.958206273527701 Root 18 : 4.973562145433939 Root 19 : 5.024525558896316 Root 20 : 5.139941828732826 Root 21 : 5.290814083548188 Root 22 : 5.356104759548731 Root 23 : 5.612805146571445 Root 24 : 5.645328069034290 Root 25 : 5.732375106236507 Root 26 : 5.782715700187110 Root 27 : 5.923422789228615 Root 28 : 5.957706476252490 Root 29 : 5.994538499266154 Root 30 : 6.067248335868112 Root 31 : 6.116786337186809 Root 32 : 6.145220015123548 Root 33 : 6.156242145039864 Root 34 : 6.167530472839101 Root 35 : 6.202474130044869 Root 36 : 6.232602154210556 Root 37 : 6.258050778952491 Root 38 : 6.312349976325137 Root 39 : 6.381118335882816 Root 40 : 6.401820293943948 Root 41 : 6.422431598470177 Root 42 : 6.535216579772785 Root 43 : 6.560155291372262 Root 44 : 6.612637465940031 Root 45 : 6.634536978926403 Root 46 : 6.677938906353839 Root 47 : 6.689362740438622 Root 48 : 6.693282597745879 Root 49 : 6.765109336726161 Root 50 : 6.792823892354471 Root 51 : 6.832074736636359 Root 52 : 6.871433108238810 Root 53 : 6.904299670494987 Root 54 : 6.929905384975531 Root 55 : 7.035727647977900 Root 56 : 7.066503620436747 Root 57 : 7.092842437400777 Root 58 : 7.149721457262159 Root 59 : 7.178800814852591 Root 60 : 7.180510599225866 Root 61 : 7.218080097816862 Root 62 : 7.289926434441552 Root 63 : 7.306822334280979 Root 64 : 7.315186939399180 Root 65 : 7.346210817251363 Root 66 : 7.376950408943487 Root 67 : 7.381916804412891 Root 68 : 7.395248260082354 Root 69 : 7.416527665386767 Root 70 : 7.437521851275747 Root 71 : 7.484208729216679 Root 72 : 7.495148527173456 Root 73 : 7.558037265839421 Root 74 : 7.572569134019096 Root 75 : 7.595708134621266 Root 76 : 7.673833629188984 Root 77 : 7.681826417922720 Root 78 : 7.714281734318348 Root 79 : 7.720850695786809 Root 80 : 7.739781897437719 Root 81 : 7.751675457184374 Root 82 : 7.781335565933650 Root 83 : 7.819581096159847 Root 84 : 7.830793159592137 Root 85 : 7.839830581462552 Root 86 : 7.861529892573984 Root 87 : 7.871678050957973 Root 88 : 7.892430274411276 Root 89 : 7.904552150978241 Root 90 : 7.973542464415493 Root 91 : 7.991212277868529 Root 92 : 8.029570167505016 Root 93 : 8.034283604193272 Root 94 : 8.067422698382897 Root 95 : 8.079220900026877 Root 96 : 8.122989044149914 Root 97 : 8.157963833577515 Root 98 : 8.170307419580945 Root 99 : 8.190341897676531 Root 100 : 8.212160162264105 Root 101 : 8.215162448333148 Root 102 : 8.237262811668053 Root 103 : 8.245593834229748 Root 104 : 8.268732438516951 Root 105 : 8.299445483806331 Root 106 : 8.318013496014714 Root 107 : 8.368866104918917 Root 108 : 8.372812140445888 Root 109 : 8.385635285686380 Root 110 : 8.418223253414842 Root 111 : 8.429235204155878 Root 112 : 8.469227652724790 Root 113 : 8.510899904728952 Root 114 : 8.543571035179907 Root 115 : 8.557529418445315 Root 116 : 8.564568195147860 Root 117 : 8.610698723963116 Root 118 : 8.625372440814372 Root 119 : 8.640596874229828 Root 120 : 8.659920053442312 Root 121 : 8.698644764657152 Root 122 : 8.736483868239143 Root 123 : 8.758655234667229 Root 124 : 8.796258756358464 Root 125 : 8.810494225630666 Root 126 : 8.826302910367506 Root 127 : 8.840440147984706 Root 128 : 8.852665454764695 Root 129 : 8.869435905372441 Root 130 : 8.875873756325534 Root 131 : 8.882733753720464 Root 132 : 8.895957866541568 Root 133 : 8.911680557875373 Root 134 : 8.920981637432067 Root 135 : 8.944750588090935 Root 136 : 8.947239334047971 Root 137 : 8.970838301766600 Root 138 : 8.972887896374004 Root 139 : 8.984440927197724 Root 140 : 8.988939858844763 Root 141 : 9.009965672876213 Root 142 : 9.015402984823698 Root 143 : 9.021570042344873 Root 144 : 9.025107227229261 Root 145 : 9.038504759936114 Root 146 : 9.048313203142538 Root 147 : 9.055355213734927 Root 148 : 9.065005094561480 Root 149 : 9.085540524728426 Root 150 : 9.099208112637555 Root 151 : 9.112089808574259 Root 152 : 9.127668570495089 Root 153 : 9.146206256834423 Root 154 : 9.151455997251139 Root 155 : 9.157728541101346 Root 156 : 9.165849586358895 Root 157 : 9.171564543421802 Root 158 : 9.194050242513665 Root 159 : 9.216901888370895 Root 160 : 9.239331986925459 Root 161 : 9.287228163073681 Root 162 : 9.306573255780290 Root 163 : 9.342127948364045 Root 164 : 9.353339683971777 Root 165 : 9.365703447571551 Root 166 : 9.372830094842499 Root 167 : 9.385046229126452 Root 168 : 9.395199816400329 Root 169 : 9.407335914012037 Root 170 : 9.416748960161051 Root 171 : 9.424409052288546 Root 172 : 9.434616323258357 Root 173 : 9.442025811368158 Root 174 : 9.449154503168870 Root 175 : 9.451309619222515 Root 176 : 9.463622203030255 Root 177 : 9.481915798470897 Root 178 : 9.492998025304662 Root 179 : 9.493953875960980 Root 180 : 9.502015924182540 Root 181 : 9.522561652463073 Root 182 : 9.529156275285109 Root 183 : 9.548399888713854 Root 184 : 9.562905078964935 Root 185 : 9.581087809303513 Root 186 : 9.590683779869925 Root 187 : 9.601611371745374 Root 188 : 9.636970146069865 Root 189 : 9.638336784702272 Root 190 : 9.643710899448202 Root 191 : 9.671246656507007 Root 192 : 9.686958966816483 Root 193 : 9.696553639205971 Root 194 : 9.728493590783028 Root 195 : 9.733345423955388 Root 196 : 9.750264894856002 Root 197 : 9.769915296739688 Root 198 : 9.771067143739748 Root 199 : 9.778850902364065 Root 200 : 9.786159298493516 Root 201 : 9.797500732430535 Root 202 : 9.804445601920831 Root 203 : 9.814883981147405 Root 204 : 9.824088034830963 Root 205 : 9.843013237305358 Root 206 : 9.858820165124969 Root 207 : 9.866949987995087 Root 208 : 9.880001115864678 Root 209 : 9.885385400579649 Root 210 : 9.887688818646573 Root 211 : 9.901365878769193 Root 212 : 9.925815436858054 Root 213 : 9.939868408551527 Root 214 : 9.964535485456711 Root 215 : 9.976893188032070 Root 216 : 9.989567868698057 Root 217 : 9.998698712693873 Root 218 : 10.004237199639450 Root 219 : 10.017317473156790 Root 220 : 10.045240046354640 Root 221 : 10.073377886665180 Root 222 : 10.097230678010060 Root 223 : 10.103422547866090 Root 224 : 10.111638724155850 Root 225 : 10.122430916086010 Root 226 : 10.135420535424780 Root 227 : 10.136727344002570 Root 228 : 10.151968629838240 Root 229 : 10.163043231860400 Root 230 : 10.176825915595020 Root 231 : 10.187753400207800 Root 232 : 10.198044034615260 Root 233 : 10.211779009732870 Root 234 : 10.232683921565640 Root 235 : 10.238679279277930 Root 236 : 10.248886473254210 Root 237 : 10.252475699856890 Root 238 : 10.273158648640770 Root 239 : 10.303183340357300 Root 240 : 10.309073470874130 Root 241 : 10.319968055388750 Root 242 : 10.334463127453280 Root 243 : 10.355392852738650 Root 244 : 10.361737332593240 Root 245 : 10.368859067345870 Root 246 : 10.371504560616880 Root 247 : 10.378753534358680 Root 248 : 10.402056628461410 Root 249 : 10.421165294098020 Root 250 : 10.441280880343220 Root 251 : 10.449614845888840 Root 252 : 10.464976026872170 Root 253 : 10.478763531509520 Root 254 : 10.494478712460760 Root 255 : 10.519113843016800 Root 256 : 10.519523790179830 Root 257 : 10.528976364872240 Root 258 : 10.547920916216110 Root 259 : 10.549990738361080 Root 260 : 10.554325143491490 Root 261 : 10.558546053923840 Root 262 : 10.569539619661530 Root 263 : 10.579164600952680 Root 264 : 10.589871022101620 Root 265 : 10.590766414539990 Root 266 : 10.605533414859470 Root 267 : 10.613858768896520 Root 268 : 10.621447576259990 Root 269 : 10.626153713608450 Root 270 : 10.636525432716240 Root 271 : 10.644203150581370 Root 272 : 10.650195475398550 Root 273 : 10.659051958553820 Root 274 : 10.672893808873580 Root 275 : 10.676160019580470 Root 276 : 10.677818723170140 Root 277 : 10.692059685090940 Root 278 : 10.701730351897500 Root 279 : 10.706321208641900 Root 280 : 10.734851241612460 Root 281 : 10.740750051708140 Root 282 : 10.746269213095830 Root 283 : 10.752837570638030 Root 284 : 10.772218458237660 Root 285 : 10.774060450491820 Root 286 : 10.780663501467920 Root 287 : 10.791389953905370 Root 288 : 10.793249860345090 Root 289 : 10.798107434044410 Root 290 : 10.810339796994160 Root 291 : 10.822049037928930 Root 292 : 10.851302867550210 Root 293 : 10.861409332477290 Root 294 : 10.886946571026850 Root 295 : 10.907300365779010 Root 296 : 10.908458307235790 Root 297 : 10.912211730146990 Root 298 : 10.932113877249560 Root 299 : 10.935458462805080 Root 300 : 10.939754461196690 Root 301 : 10.953283730847090 Root 302 : 10.962736600952870 Root 303 : 10.963361476324210 Root 304 : 10.982220630522260 Root 305 : 11.006442226514590 Root 306 : 11.009468244586030 Root 307 : 11.017552015036190 Root 308 : 11.028088911783290 Root 309 : 11.031234302024750 Root 310 : 11.045606138290170 Root 311 : 11.059935751660880 Root 312 : 11.071036983837310 Root 313 : 11.080311319223280 Root 314 : 11.081750561781640 Root 315 : 11.086695773014150 Root 316 : 11.108425667150200 Root 317 : 11.118265807559140 Root 318 : 11.124271252349220 Root 319 : 11.131763748047190 Root 320 : 11.136665012025290 Root 321 : 11.138387411457010 Root 322 : 11.141769356809940 Root 323 : 11.148722343832220 Root 324 : 11.156463578538250 Root 325 : 11.169507811005280 Root 326 : 11.213220168718270 Root 327 : 11.231105052884130 Root 328 : 11.243039366943370 Root 329 : 11.248337268150000 Root 330 : 11.266063251815870 Root 331 : 11.271560694664560 Root 332 : 11.287887787662600 Root 333 : 11.290836834758540 Root 334 : 11.295015766408350 Root 335 : 11.299336486383200 Root 336 : 11.302667407278360 Root 337 : 11.311996852643020 Root 338 : 11.314627061290880 Root 339 : 11.323875677154950 Root 340 : 11.326568935699410 Root 341 : 11.351691132298090 Root 342 : 11.356685790706200 Root 343 : 11.362121514534900 Root 344 : 11.383771283784700 Root 345 : 11.400878886375040 Root 346 : 11.428067750009840 Root 347 : 11.430519681539910 Root 348 : 11.431847392649450 Root 349 : 11.438384830776940 Root 350 : 11.439154033467060 Root 351 : 11.451922018926780 Root 352 : 11.454205721522090 Root 353 : 11.466920993104660 Root 354 : 11.477949213023660 Root 355 : 11.505282295510130 Root 356 : 11.510313996887800 Root 357 : 11.516907516062640 Root 358 : 11.524315916757940 Root 359 : 11.541499500309360 Root 360 : 11.570149589662970 Root 361 : 11.572838046961220 Root 362 : 11.582802906063270 Root 363 : 11.585298227321540 Root 364 : 11.599472894750920 Root 365 : 11.609389554850240 Root 366 : 11.638113100486720 Root 367 : 11.644942004069100 Root 368 : 11.653742087862760 Root 369 : 11.655516692045140 Root 370 : 11.665637602913890 Root 371 : 11.677644205677610 Root 372 : 11.688617073450030 Root 373 : 11.697354278060460 Root 374 : 11.701279935258880 Root 375 : 11.705561539739360 Root 376 : 11.718483304302040 Root 377 : 11.739216024162200 Root 378 : 11.742384797694960 Root 379 : 11.784813709350870 Root 380 : 11.791104808626810 Root 381 : 11.826219200716600 Root 382 : 11.831710587064470 Root 383 : 11.842333979370430 Root 384 : 11.861660026525260 Root 385 : 11.870908054025710 Root 386 : 11.886246899827500 Root 387 : 11.892058744384460 Root 388 : 11.903020507607980 Root 389 : 11.932008773496440 Root 390 : 11.949375285977370 Root 391 : 11.950351033625840 Root 392 : 11.999547228785840 Root 393 : 12.001319713266260 Root 394 : 12.048795617192860 Root 395 : 12.072810005202360 Root 396 : 12.073214335210680 Root 397 : 12.106468293896900 Root 398 : 12.143534988721160 Root 399 : 12.266789393268830 Root 400 : 12.432061332523890 Iteration 2 Dimension 800 NMult 800 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Root 1 not converged, maximum delta is 0.151607820693792 Root 2 not converged, maximum delta is 0.087565612554773 Root 3 not converged, maximum delta is 0.083655108119927 Root 4 not converged, maximum delta is 0.150099781576152 Root 5 not converged, maximum delta is 0.116987123711160 Root 6 not converged, maximum delta is 0.055110545119504 Root 7 not converged, maximum delta is 0.048329933056670 New state 8 was old state 9 Root 8 not converged, maximum delta is 0.194443324724448 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.247377074794581 Root 10 not converged, maximum delta is 0.352118501605833 Root 11 not converged, maximum delta is 0.204977255777254 Root 12 not converged, maximum delta is 0.217514546125603 Root 13 not converged, maximum delta is 0.439224073149944 New state 14 was old state 13 Root 14 not converged, maximum delta is 0.276698726245062 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.200531815516397 Root 16 not converged, maximum delta is 0.281738733483280 New state 17 was old state 15 Root 17 not converged, maximum delta is 0.256686169610680 New state 18 was old state 17 Root 18 not converged, maximum delta is 0.315654974384168 Root 19 not converged, maximum delta is 0.197478023260504 Root 20 not converged, maximum delta is 0.083265576042370 Root 21 not converged, maximum delta is 0.139510492938531 Root 22 not converged, maximum delta is 0.105656878356631 Root 23 not converged, maximum delta is 0.206401448655160 Root 24 not converged, maximum delta is 0.114386493148367 Root 25 not converged, maximum delta is 0.203038993510018 New state 26 was old state 32 Root 26 not converged, maximum delta is 0.339396806231711 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.390656074363806 New state 28 was old state 27 Root 28 not converged, maximum delta is 0.187073883593049 Root 29 not converged, maximum delta is 0.203942608456369 New state 30 was old state 28 Root 30 not converged, maximum delta is 0.128660524601701 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.132925089571548 New state 32 was old state 31 Root 32 not converged, maximum delta is 0.194483816161475 New state 33 was old state 35 Root 33 not converged, maximum delta is 0.272490510921864 Root 34 not converged, maximum delta is 0.238034527132358 New state 35 was old state 37 Root 35 not converged, maximum delta is 0.265010379800760 New state 36 was old state 39 Root 36 not converged, maximum delta is 0.244089839131028 New state 37 was old state 33 Root 37 not converged, maximum delta is 0.185866838067615 New state 38 was old state 36 Root 38 not converged, maximum delta is 0.181232218781455 New state 39 was old state 38 Root 39 not converged, maximum delta is 0.254483077615838 New state 40 was old state 41 Root 40 not converged, maximum delta is 0.306449535560207 New state 41 was old state 43 Root 41 not converged, maximum delta is 0.324819245004136 New state 42 was old state 39 Root 42 not converged, maximum delta is 0.171708167139450 New state 43 was old state 40 Root 43 not converged, maximum delta is 0.058284241151761 New state 44 was old state 42 Root 44 not converged, maximum delta is 0.105343547613728 New state 45 was old state 44 Root 45 not converged, maximum delta is 0.191007911346810 New state 46 was old state 45 Root 46 not converged, maximum delta is 0.052927483890806 New state 47 was old state 48 Root 47 not converged, maximum delta is 0.138312602938251 New state 48 was old state 46 Root 48 not converged, maximum delta is 0.175469705304077 New state 49 was old state 44 Root 49 not converged, maximum delta is 0.114436998785336 New state 50 was old state 59 Root 50 not converged, maximum delta is 0.246959914829311 Root 51 not converged, maximum delta is 0.252749813414583 New state 52 was old state 49 Root 52 not converged, maximum delta is 0.132729142795387 New state 53 was old state 54 Root 53 not converged, maximum delta is 0.146713090383099 New state 54 was old state 53 Root 54 not converged, maximum delta is 0.133175572441910 New state 55 was old state 52 Root 55 not converged, maximum delta is 0.027126778853968 New state 56 was old state 55 Root 56 not converged, maximum delta is 0.118931052853474 New state 57 was old state 56 Root 57 not converged, maximum delta is 0.080145479548214 New state 58 was old state 57 Root 58 not converged, maximum delta is 0.098077824461317 Root 59 not converged, maximum delta is 0.206615711155415 New state 60 was old state 58 Root 60 not converged, maximum delta is 0.203481058237220 New state 61 was old state 60 Root 61 not converged, maximum delta is 0.305401064045445 New state 62 was old state 64 Root 62 not converged, maximum delta is 0.121290954270001 New state 63 was old state 61 Root 63 not converged, maximum delta is 0.152079246179058 New state 64 was old state 65 Root 64 not converged, maximum delta is 0.127349751601978 New state 65 was old state 67 Root 65 not converged, maximum delta is 0.286350810041917 New state 66 was old state 68 Root 66 not converged, maximum delta is 0.332303499229236 New state 67 was old state 62 Root 67 not converged, maximum delta is 0.140450232009362 New state 68 was old state 69 Root 68 not converged, maximum delta is 0.076583835964889 New state 69 was old state 66 Root 69 not converged, maximum delta is 0.201719459860167 New state 70 was old state 67 Root 70 not converged, maximum delta is 0.201377568096736 New state 71 was old state 72 Root 71 not converged, maximum delta is 0.171164994487903 New state 72 was old state 71 Root 72 not converged, maximum delta is 0.177203964535411 Root 73 not converged, maximum delta is 0.225772230607383 Root 74 not converged, maximum delta is 0.082390737421974 Root 75 not converged, maximum delta is 0.174670187632067 New state 76 was old state 73 Root 76 not converged, maximum delta is 0.295626604767332 Root 77 not converged, maximum delta is 0.431713635874405 Root 78 not converged, maximum delta is 0.263496747622208 New state 79 was old state 81 Root 79 not converged, maximum delta is 0.158187255719905 Root 80 not converged, maximum delta is 0.209320843011376 New state 81 was old state 77 Root 81 not converged, maximum delta is 0.191427885793442 Root 82 not converged, maximum delta is 0.257886574862568 Root 83 not converged, maximum delta is 0.141641614421411 New state 84 was old state 85 Root 84 not converged, maximum delta is 0.108092588221615 New state 85 was old state 86 Root 85 not converged, maximum delta is 0.184246700914087 New state 86 was old state 87 Root 86 not converged, maximum delta is 0.277495562173856 New state 87 was old state 84 Root 87 not converged, maximum delta is 0.140234054353064 New state 88 was old state 89 Root 88 not converged, maximum delta is 0.142709334534667 New state 89 was old state 87 Root 89 not converged, maximum delta is 0.160900211068338 New state 90 was old state 88 Root 90 not converged, maximum delta is 0.231929334094498 New state 91 was old state 92 Root 91 not converged, maximum delta is 0.257674880607058 New state 92 was old state 93 Root 92 not converged, maximum delta is 0.123611888677006 New state 93 was old state 91 Root 93 not converged, maximum delta is 0.132435574140433 New state 94 was old state 95 Root 94 not converged, maximum delta is 0.210122352963532 New state 95 was old state 92 Root 95 not converged, maximum delta is 0.167375376675173 Root 96 not converged, maximum delta is 0.235065761995459 New state 97 was old state 94 Root 97 not converged, maximum delta is 0.176143231356724 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.182802549709325 Root 99 not converged, maximum delta is 0.285758129852481 New state 100 was old state 97 Root 100 not converged, maximum delta is 0.130324315161594 Excitation Energies [eV] at current iteration: Root 1 : 1.742101475476203 Change is -0.149899441212899 Root 2 : 1.755093602656367 Change is -0.225191137903934 Root 3 : 2.645428986538000 Change is -0.085568687832805 Root 4 : 2.680750327061570 Change is -0.199475918353867 Root 5 : 2.914215084421286 Change is -0.170059829510791 Root 6 : 3.296454795555815 Change is -0.147384813320105 Root 7 : 3.422613724628234 Change is -0.177301210743157 Root 8 : 3.761848158528327 Change is -0.282687932215284 Root 9 : 3.900390247869657 Change is -0.009998168521911 Root 10 : 4.084367384118877 Change is -0.179207255552477 Root 11 : 4.234818729124155 Change is -0.121343904411502 Root 12 : 4.301488442945415 Change is -0.154740451100619 Root 13 : 4.573370930630268 Change is -0.056861092544555 Root 14 : 4.594208411485257 Change is -0.036023611689566 Root 15 : 4.828068859500282 Change is -0.013331833981553 Root 16 : 4.896089409493256 Change is -0.027017372715699 Root 17 : 4.904417704083394 Change is -0.002212171665923 Root 18 : 4.930467815032300 Change is -0.027738458495401 Root 19 : 4.964817726518348 Change is -0.059707832377969 Root 20 : 5.025087030711279 Change is -0.114854798021547 Root 21 : 5.172597026579068 Change is -0.118217056969120 Root 22 : 5.349684936568102 Change is -0.006419822980629 Root 23 : 5.567971945415032 Change is -0.044833201156413 Root 24 : 5.616745825555105 Change is -0.028582243479186 Root 25 : 5.647523203739865 Change is -0.084851902496643 Root 26 : 5.657379211126555 Change is -0.487840803996993 Root 27 : 5.741439337827769 Change is -0.041276362359340 Root 28 : 5.760646191745529 Change is -0.162776597483086 Root 29 : 5.805684693780488 Change is -0.188853805485667 Root 30 : 5.899348366178518 Change is -0.058358110073973 Root 31 : 5.985315550936819 Change is -0.081932784931294 Root 32 : 5.994159216385315 Change is -0.122627120801494 Root 33 : 6.029674229003553 Change is -0.172799901041316 Root 34 : 6.050039787787657 Change is -0.117490685051444 Root 35 : 6.056151086363041 Change is -0.201899692589450 Root 36 : 6.096430917310509 Change is -0.284687418572307 Root 37 : 6.137568574432827 Change is -0.018673570607037 Root 38 : 6.184664434983548 Change is -0.047937719227009 Root 39 : 6.198258740152879 Change is -0.114091236172259 Root 40 : 6.245345584248246 Change is -0.177086014221931 Root 41 : 6.251949816674803 Change is -0.308205474697460 Root 42 : 6.285769812701703 Change is -0.095348523181113 Root 43 : 6.396278636281336 Change is -0.005541657662612 Root 44 : 6.418732580971450 Change is -0.116483998801335 Root 45 : 6.537309267635880 Change is -0.075328198304151 Root 46 : 6.560195932989398 Change is -0.074341045937005 Root 47 : 6.578303994576980 Change is -0.114978603168899 Root 48 : 6.585608762498872 Change is -0.092330143854968 Root 49 : 6.626601408739939 Change is 0.013963942799908 Root 50 : 6.653465426561127 Change is -0.525335388291464 Root 51 : 6.691387602985317 Change is -0.140687133651042 Root 52 : 6.721026925023123 Change is -0.044082411703038 Root 53 : 6.812074292595925 Change is -0.117831092379606 Root 54 : 6.820438983129119 Change is -0.083860687365868 Root 55 : 6.868080527328475 Change is -0.003352580910336 Root 56 : 6.968694456677584 Change is -0.067033191300317 Root 57 : 6.972005295759963 Change is -0.094498324676783 Root 58 : 7.004774963320048 Change is -0.088067474080728 Root 59 : 7.083958558980454 Change is -0.094842255872137 Root 60 : 7.107047485517398 Change is -0.042673971744762 Root 61 : 7.115063300732657 Change is -0.065447298493209 Root 62 : 7.162667036238319 Change is -0.152519903160861 Root 63 : 7.164838474398059 Change is -0.053241623418803 Root 64 : 7.211846267860038 Change is -0.134364549391325 Root 65 : 7.222390842319308 Change is -0.159525962093583 Root 66 : 7.243672219437443 Change is -0.151576040644911 Root 67 : 7.302215100229083 Change is 0.012288665787532 Root 68 : 7.311250800731679 Change is -0.105276864655088 Root 69 : 7.359688059130426 Change is -0.017262349813061 Root 70 : 7.373318339252650 Change is -0.008598465160241 Root 71 : 7.390809343184816 Change is -0.104339183988641 Root 72 : 7.429558002675225 Change is -0.054650726541454 Root 73 : 7.449106009414336 Change is -0.108931256425085 Root 74 : 7.461382328564413 Change is -0.111186805454684 Root 75 : 7.477055635365494 Change is -0.118652499255772 Root 76 : 7.482019327661585 Change is -0.076017938177836 Root 77 : 7.549376747364225 Change is -0.132449670558494 Root 78 : 7.624850688387264 Change is -0.089431045931084 Root 79 : 7.633457156382106 Change is -0.118218300802267 Root 80 : 7.640098146511220 Change is -0.099683750926499 Root 81 : 7.655151599743506 Change is -0.026674818179213 Root 82 : 7.706242466592380 Change is -0.075093099341269 Root 83 : 7.733384340828563 Change is -0.086196755331284 Root 84 : 7.752429305146888 Change is -0.087401276315664 Root 85 : 7.769071694544374 Change is -0.092458198029610 Root 86 : 7.778082339305725 Change is -0.093595711652248 Root 87 : 7.789087115484248 Change is -0.041706044107888 Root 88 : 7.803920727432823 Change is -0.100631423545419 Root 89 : 7.810982141307440 Change is -0.060695909650534 Root 90 : 7.833892737145989 Change is -0.058537537265287 Root 91 : 7.858496576226953 Change is -0.171073591278063 Root 92 : 7.900963843211749 Change is -0.133319760981523 Root 93 : 7.937854043595082 Change is -0.053358234273447 Root 94 : 7.953643183636613 Change is -0.125577716390265 Root 95 : 7.972291235569088 Change is -0.057278931935928 Root 96 : 7.979478535700641 Change is -0.143510508449274 Root 97 : 8.012138557179780 Change is -0.055284141203116 Root 98 : 8.018144920668211 Change is -0.139818912909305 Root 99 : 8.030942721328319 Change is -0.159399176348212 Root 100 : 8.042672855338621 Change is -0.115290978238895 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 CISAX: IP= 4 NPass= 1 NMax= 200. CISAX will form 200 AO SS matrices at one time. NMat=200 NSing=200. New state 90 was old state 91 New state 91 was old state 90 Excitation Energies [eV] at current iteration: Root 1 : 1.742026059943491 Root 2 : 1.754993692097262 Root 3 : 2.645467567548735 Root 4 : 2.680393565840376 Root 5 : 2.913234877762267 Root 6 : 3.296276536327109 Root 7 : 3.422449520961280 Root 8 : 3.759443123578289 Root 9 : 3.900216543353602 Root 10 : 4.081610086634679 Root 11 : 4.234069203383300 Root 12 : 4.300888478071134 Root 13 : 4.571172941392246 Root 14 : 4.593531662844134 Root 15 : 4.827643960672824 Root 16 : 4.896030452830193 Root 17 : 4.904293720094102 Root 18 : 4.930468542788740 Root 19 : 4.964275326988823 Root 20 : 5.023924859184118 Root 21 : 5.171457070184570 Root 22 : 5.349898187785734 Root 23 : 5.567677265303614 Root 24 : 5.616356846557939 Root 25 : 5.646080403630973 Root 26 : 5.652317502428561 Root 27 : 5.740810055956038 Root 28 : 5.757869718321269 Root 29 : 5.802631333613153 Root 30 : 5.898747493875172 Root 31 : 5.983928400314976 Root 32 : 5.990627407310715 Root 33 : 6.026963216374615 Root 34 : 6.046181300222036 Root 35 : 6.052768448007781 Root 36 : 6.093112482543541 Root 37 : 6.136613774185461 Root 38 : 6.183927363861664 Root 39 : 6.197090013338877 Root 40 : 6.242063590802240 Root 41 : 6.249363449074825 Root 42 : 6.283968318971893 Root 43 : 6.396472835116279 Root 44 : 6.417400838972783 Root 45 : 6.535634024480216 Root 46 : 6.558884930105267 Root 47 : 6.575568696459373 Root 48 : 6.584193599864524 Root 49 : 6.625239107481134 Root 50 : 6.646092379055688 Root 51 : 6.690278314415502 Root 52 : 6.720743827614762 Root 53 : 6.810531157977813 Root 54 : 6.819290910367881 Root 55 : 6.868289427701857 Root 56 : 6.967957974222845 Root 57 : 6.970985566786728 Root 58 : 7.004183131139878 Root 59 : 7.082325043209868 Root 60 : 7.105828363702388 Root 61 : 7.114443727049399 Root 62 : 7.160878433370797 Root 63 : 7.164046697875775 Root 64 : 7.210579180725717 Root 65 : 7.221385103258967 Root 66 : 7.242565434104650 Root 67 : 7.301675977369083 Root 68 : 7.310099618788428 Root 69 : 7.359100488236519 Root 70 : 7.372938955152884 Root 71 : 7.390128706757550 Root 72 : 7.428375296256019 Root 73 : 7.446686986886176 Root 74 : 7.460168206596123 Root 75 : 7.475740736277348 Root 76 : 7.479387507727441 Root 77 : 7.546229988548159 Root 78 : 7.623618171598540 Root 79 : 7.631033756149944 Root 80 : 7.636002671504339 Root 81 : 7.653675433833336 Root 82 : 7.703942197262121 Root 83 : 7.731188806722363 Root 84 : 7.750127905876427 Root 85 : 7.763554033568978 Root 86 : 7.775226607809306 Root 87 : 7.787913598237724 Root 88 : 7.799368191119954 Root 89 : 7.800493944831135 Root 90 : 7.806213143006257 Root 91 : 7.838489961248402 Root 92 : 7.896032911395181 Root 93 : 7.933573981872037 Root 94 : 7.950525817190726 Root 95 : 7.959893877141558 Root 96 : 7.975432657007513 Root 97 : 8.009401771981263 Root 98 : 8.013192544937466 Root 99 : 8.020176526145910 Root 100 : 8.037750094711431 Iteration 2 Dimension 300 NMult 1100 CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 not converged, maximum delta is 0.001564449927120 Root 14 not converged, maximum delta is 0.001473160168958 Root 15 has converged. Root 16 not converged, maximum delta is 0.002122573747674 Root 17 not converged, maximum delta is 0.001982170753854 Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.002011452412496 Root 26 not converged, maximum delta is 0.001224963402066 Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 not converged, maximum delta is 0.001130383151284 Root 34 not converged, maximum delta is 0.001608538623558 Root 35 not converged, maximum delta is 0.001781903480800 Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.002971253813232 Root 48 not converged, maximum delta is 0.002697402373494 Root 49 not converged, maximum delta is 0.001309192870353 Root 50 not converged, maximum delta is 0.001884926223477 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.008647437698337 Root 57 not converged, maximum delta is 0.006593670929506 Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.002027881259257 Root 61 not converged, maximum delta is 0.001247193442155 Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 not converged, maximum delta is 0.001316962080887 Root 68 not converged, maximum delta is 0.001799737032925 Root 69 not converged, maximum delta is 0.002924062409622 Root 70 not converged, maximum delta is 0.002226102960337 Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.001088904615659 Root 74 not converged, maximum delta is 0.001379778442687 Root 75 not converged, maximum delta is 0.005903757597238 Root 76 not converged, maximum delta is 0.006840303830047 Root 77 not converged, maximum delta is 0.005015825035706 Root 78 not converged, maximum delta is 0.001459105083642 Root 79 not converged, maximum delta is 0.016793431249564 Root 80 not converged, maximum delta is 0.015725955258560 Root 81 not converged, maximum delta is 0.004119396889568 Root 82 not converged, maximum delta is 0.002970084489855 Root 83 not converged, maximum delta is 0.007095753306111 Root 84 not converged, maximum delta is 0.012671447834801 Root 85 not converged, maximum delta is 0.034085061468406 Root 86 not converged, maximum delta is 0.027768108801577 Root 87 not converged, maximum delta is 0.029318532728812 Root 88 not converged, maximum delta is 0.124514325044413 Root 89 not converged, maximum delta is 0.145274024297032 Root 90 not converged, maximum delta is 0.143564462954469 Root 91 not converged, maximum delta is 0.019847896332296 Root 92 not converged, maximum delta is 0.008728027739257 Root 93 not converged, maximum delta is 0.006689489126387 Root 94 not converged, maximum delta is 0.014921345450738 Root 95 not converged, maximum delta is 0.013883340849723 Root 96 not converged, maximum delta is 0.007408215381933 Root 97 not converged, maximum delta is 0.014948843006919 Root 98 not converged, maximum delta is 0.030971232351539 Root 99 not converged, maximum delta is 0.005760972919719 Root 100 not converged, maximum delta is 0.007335816383726 Excitation Energies [eV] at current iteration: Root 1 : 1.741833071349588 Change is -0.000192988593903 Root 2 : 1.754802569494156 Change is -0.000191122603106 Root 3 : 2.645147040079836 Change is -0.000320527468899 Root 4 : 2.680101374368982 Change is -0.000292191471394 Root 5 : 2.912988293088826 Change is -0.000246584673441 Root 6 : 3.295994280632776 Change is -0.000282255694333 Root 7 : 3.422196538821362 Change is -0.000252982139918 Root 8 : 3.759170110751657 Change is -0.000273012826633 Root 9 : 3.899949404588258 Change is -0.000267138765343 Root 10 : 4.081351550359561 Change is -0.000258536275118 Root 11 : 4.233848539578619 Change is -0.000220663804681 Root 12 : 4.300674642230126 Change is -0.000213835841009 Root 13 : 4.570883629622031 Change is -0.000289311770214 Root 14 : 4.593255082001030 Change is -0.000276580843104 Root 15 : 4.827399788724302 Change is -0.000244171948523 Root 16 : 4.895764558781331 Change is -0.000265894048861 Root 17 : 4.904038501285497 Change is -0.000255218808605 Root 18 : 4.930156362169623 Change is -0.000312180619117 Root 19 : 4.964020046666952 Change is -0.000255280321871 Root 20 : 5.023687836842826 Change is -0.000237022341292 Root 21 : 5.171201118753740 Change is -0.000255951430830 Root 22 : 5.349635040824364 Change is -0.000263146961371 Root 23 : 5.567421369452163 Change is -0.000255895851451 Root 24 : 5.616120426432412 Change is -0.000236420125526 Root 25 : 5.645860021951123 Change is -0.000220381679849 Root 26 : 5.651926528294984 Change is -0.000390974133577 Root 27 : 5.740572850185376 Change is -0.000237205770662 Root 28 : 5.757603619210681 Change is -0.000266099110587 Root 29 : 5.802318001205562 Change is -0.000313332407591 Root 30 : 5.898486945766357 Change is -0.000260548108815 Root 31 : 5.983677193830697 Change is -0.000251206484279 Root 32 : 5.990301123329968 Change is -0.000326283980747 Root 33 : 6.026665954567568 Change is -0.000297261807047 Root 34 : 6.045877579885891 Change is -0.000303720336145 Root 35 : 6.052453708845858 Change is -0.000314739161923 Root 36 : 6.092804083085111 Change is -0.000308399458429 Root 37 : 6.136371764747035 Change is -0.000242009438426 Root 38 : 6.183674968964831 Change is -0.000252394896833 Root 39 : 6.196838259906974 Change is -0.000251753431903 Root 40 : 6.241772693425180 Change is -0.000290897377059 Root 41 : 6.249111637178467 Change is -0.000251811896358 Root 42 : 6.283710131603863 Change is -0.000258187368030 Root 43 : 6.396222231862248 Change is -0.000250603254032 Root 44 : 6.417144242290931 Change is -0.000256596681852 Root 45 : 6.535376796040594 Change is -0.000257228439622 Root 46 : 6.558572924076747 Change is -0.000312006028520 Root 47 : 6.575291469500872 Change is -0.000277226958501 Root 48 : 6.583959943676414 Change is -0.000233656188111 Root 49 : 6.624975050307956 Change is -0.000264057173178 Root 50 : 6.645618726468542 Change is -0.000473652587145 Root 51 : 6.690006091765385 Change is -0.000272222650117 Root 52 : 6.720456052065281 Change is -0.000287775549482 Root 53 : 6.810265181497610 Change is -0.000265976480204 Root 54 : 6.819055266723264 Change is -0.000235643644618 Root 55 : 6.868031783149285 Change is -0.000257644552572 Root 56 : 6.967690656546519 Change is -0.000267317676326 Root 57 : 6.970686153319323 Change is -0.000299413467404 Root 58 : 7.003923177974862 Change is -0.000259953165016 Root 59 : 7.082049136337703 Change is -0.000275906872164 Root 60 : 7.105557187501636 Change is -0.000271176200752 Root 61 : 7.114211530667096 Change is -0.000232196382303 Root 62 : 7.160573403138823 Change is -0.000305030231974 Root 63 : 7.163812129579016 Change is -0.000234568296758 Root 64 : 7.210275194014575 Change is -0.000303986711142 Root 65 : 7.221109141458760 Change is -0.000275961800206 Root 66 : 7.242311268896600 Change is -0.000254165208050 Root 67 : 7.301411522282168 Change is -0.000264455086915 Root 68 : 7.309805951333133 Change is -0.000293667455294 Root 69 : 7.358808805959052 Change is -0.000291682277467 Root 70 : 7.372642974603044 Change is -0.000295980549840 Root 71 : 7.389857751075123 Change is -0.000270955682427 Root 72 : 7.428096379759245 Change is -0.000278916496774 Root 73 : 7.446360901310654 Change is -0.000326085575522 Root 74 : 7.459860535472111 Change is -0.000307671124011 Root 75 : 7.475418907140349 Change is -0.000321829137000 Root 76 : 7.479053829472386 Change is -0.000333678255055 Root 77 : 7.545744076290950 Change is -0.000485912257208 Root 78 : 7.623320040830859 Change is -0.000298130767682 Root 79 : 7.630535878804997 Change is -0.000497877344946 Root 80 : 7.635366651529154 Change is -0.000636019975185 Root 81 : 7.653301181816298 Change is -0.000374252017038 Root 82 : 7.703428172036902 Change is -0.000514025225219 Root 83 : 7.730667989836545 Change is -0.000520816885818 Root 84 : 7.749472121422606 Change is -0.000655784453821 Root 85 : 7.760012176565960 Change is -0.003541857003019 Root 86 : 7.774409152600127 Change is -0.000817455209179 Root 87 : 7.787313153757386 Change is -0.000600444480338 Root 88 : 7.796119961101393 Change is -0.003248230018561 Root 89 : 7.797349489065533 Change is -0.003144455765601 Root 90 : 7.801351694979640 Change is -0.004861448026618 Root 91 : 7.837756807738458 Change is -0.000733153509943 Root 92 : 7.895092596457344 Change is -0.000940314937838 Root 93 : 7.932816857418803 Change is -0.000757124453233 Root 94 : 7.949901220034791 Change is -0.000624597155935 Root 95 : 7.958420309429949 Change is -0.001473567711608 Root 96 : 7.974629842320939 Change is -0.000802814686574 Root 97 : 8.008866549994460 Change is -0.000535221986804 Root 98 : 8.012347604142183 Change is -0.000844940795282 Root 99 : 8.019502732583637 Change is -0.000673793562274 Root 100 : 8.036935430495719 Change is -0.000814664215712 Iteration 3 Dimension 349 NMult 1149 CISAX: IP= 4 NPass= 1 NMax= 49. CISAX will form 49 AO SS matrices at one time. NMat= 49 NSing= 49. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.001087887443626 Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 not converged, maximum delta is 0.001680872017282 Root 78 has converged. Root 79 not converged, maximum delta is 0.003359034546194 Root 80 not converged, maximum delta is 0.004144388421376 Root 81 not converged, maximum delta is 0.001590221913417 Root 82 not converged, maximum delta is 0.002830318247364 Root 83 not converged, maximum delta is 0.006714572633248 Root 84 not converged, maximum delta is 0.014676383951698 Root 85 not converged, maximum delta is 0.029258233223082 Root 86 not converged, maximum delta is 0.016308612929453 Root 87 not converged, maximum delta is 0.011781815723389 Root 88 not converged, maximum delta is 0.055305900285802 Root 89 not converged, maximum delta is 0.053955624304731 Root 90 not converged, maximum delta is 0.041369497514411 Root 91 not converged, maximum delta is 0.004419007020659 Root 92 not converged, maximum delta is 0.007681910147166 Root 93 not converged, maximum delta is 0.004496407986760 Root 94 not converged, maximum delta is 0.004339422720537 Root 95 not converged, maximum delta is 0.004231495596209 Root 96 not converged, maximum delta is 0.009495276512540 Root 97 not converged, maximum delta is 0.011383537847426 Root 98 not converged, maximum delta is 0.019849958930157 Root 99 not converged, maximum delta is 0.001812042333870 Root 100 not converged, maximum delta is 0.010350865835363 Excitation Energies [eV] at current iteration: Root 1 : 1.741832746953153 Change is -0.000000324396435 Root 2 : 1.754802310852991 Change is -0.000000258641165 Root 3 : 2.645145946000707 Change is -0.000001094079129 Root 4 : 2.680100994828467 Change is -0.000000379540515 Root 5 : 2.912987890509478 Change is -0.000000402579348 Root 6 : 3.295993786398383 Change is -0.000000494234393 Root 7 : 3.422195682882276 Change is -0.000000855939085 Root 8 : 3.759168614606097 Change is -0.000001496145560 Root 9 : 3.899949015814137 Change is -0.000000388774121 Root 10 : 4.081350189909330 Change is -0.000001360450232 Root 11 : 4.233847830555746 Change is -0.000000709022873 Root 12 : 4.300674060399274 Change is -0.000000581830852 Root 13 : 4.570877977985004 Change is -0.000005651637028 Root 14 : 4.593251571200165 Change is -0.000003510800865 Root 15 : 4.827398644358743 Change is -0.000001144365559 Root 16 : 4.895762109712771 Change is -0.000002449068561 Root 17 : 4.904035882160767 Change is -0.000002619124730 Root 18 : 4.930155349398922 Change is -0.000001012770701 Root 19 : 4.964018982377942 Change is -0.000001064289010 Root 20 : 5.023686521589210 Change is -0.000001315253616 Root 21 : 5.171199344258877 Change is -0.000001774494863 Root 22 : 5.349633123300011 Change is -0.000001917524352 Root 23 : 5.567419974809617 Change is -0.000001394642546 Root 24 : 5.616119080615216 Change is -0.000001345817197 Root 25 : 5.645854804876869 Change is -0.000005217074254 Root 26 : 5.651910777865467 Change is -0.000015750429517 Root 27 : 5.740570748532232 Change is -0.000002101653144 Root 28 : 5.757598675569374 Change is -0.000004943641307 Root 29 : 5.802313012704865 Change is -0.000004988500696 Root 30 : 5.898485104163666 Change is -0.000001841602691 Root 31 : 5.983673659832512 Change is -0.000003533998185 Root 32 : 5.990295005283528 Change is -0.000006118046440 Root 33 : 6.026655090517398 Change is -0.000010864050170 Root 34 : 6.045863995485698 Change is -0.000013584400193 Root 35 : 6.052442013906298 Change is -0.000011694939561 Root 36 : 6.092795597297162 Change is -0.000008485787949 Root 37 : 6.136368246061723 Change is -0.000003518685312 Root 38 : 6.183671897574181 Change is -0.000003071390651 Root 39 : 6.196834208420129 Change is -0.000004051486844 Root 40 : 6.241763960387685 Change is -0.000008733037496 Root 41 : 6.249104198609572 Change is -0.000007438568894 Root 42 : 6.283707016918580 Change is -0.000003114685283 Root 43 : 6.396218786783071 Change is -0.000003445079178 Root 44 : 6.417141009687728 Change is -0.000003232603203 Root 45 : 6.535370986914007 Change is -0.000005809126587 Root 46 : 6.558568470175071 Change is -0.000004453901675 Root 47 : 6.575277343121494 Change is -0.000014126379379 Root 48 : 6.583952348276847 Change is -0.000007595399568 Root 49 : 6.624965950249383 Change is -0.000009100058573 Root 50 : 6.645585027840639 Change is -0.000033698627903 Root 51 : 6.690004275088124 Change is -0.000001816677262 Root 52 : 6.720452930314733 Change is -0.000003121750548 Root 53 : 6.810257944169680 Change is -0.000007237327930 Root 54 : 6.819049820347590 Change is -0.000005446375673 Root 55 : 6.868026332790350 Change is -0.000005450358934 Root 56 : 6.967674770114951 Change is -0.000015886431568 Root 57 : 6.970659683706600 Change is -0.000026469612723 Root 58 : 7.003916877727441 Change is -0.000006300247421 Root 59 : 7.082042395140606 Change is -0.000006741197098 Root 60 : 7.105546396150832 Change is -0.000010791350803 Root 61 : 7.114205649999828 Change is -0.000005880667268 Root 62 : 7.160568866162269 Change is -0.000004536976554 Root 63 : 7.163808111317212 Change is -0.000004018261804 Root 64 : 7.210270383115193 Change is -0.000004810899382 Root 65 : 7.221104699862444 Change is -0.000004441596317 Root 66 : 7.242305702554496 Change is -0.000005566342104 Root 67 : 7.301402338432898 Change is -0.000009183849270 Root 68 : 7.309786960285428 Change is -0.000018991047705 Root 69 : 7.358792081838617 Change is -0.000016724120435 Root 70 : 7.372624186058125 Change is -0.000018788544918 Root 71 : 7.389843960487961 Change is -0.000013790587162 Root 72 : 7.428085867480879 Change is -0.000010512278366 Root 73 : 7.446340474060515 Change is -0.000020427250140 Root 74 : 7.459845065208287 Change is -0.000015470263824 Root 75 : 7.475402387084298 Change is -0.000016520056051 Root 76 : 7.479032568533613 Change is -0.000021260938773 Root 77 : 7.545685226286619 Change is -0.000058850004332 Root 78 : 7.623301834379983 Change is -0.000018206450876 Root 79 : 7.630459293293212 Change is -0.000076585511785 Root 80 : 7.635274726536506 Change is -0.000091924992648 Root 81 : 7.653264420733649 Change is -0.000036761082649 Root 82 : 7.703368491829430 Change is -0.000059680207473 Root 83 : 7.730555007875610 Change is -0.000112981960934 Root 84 : 7.749313079835224 Change is -0.000159041587383 Root 85 : 7.757413950755096 Change is -0.002598225810864 Root 86 : 7.774101328658197 Change is -0.000307823941929 Root 87 : 7.787134985022034 Change is -0.000178168735352 Root 88 : 7.794400577711470 Change is -0.001719383389923 Root 89 : 7.796034865858078 Change is -0.001314623207456 Root 90 : 7.800849244208114 Change is -0.000502450771525 Root 91 : 7.837650679969126 Change is -0.000106127769332 Root 92 : 7.894733514216205 Change is -0.000359082241139 Root 93 : 7.932622644944283 Change is -0.000194212474520 Root 94 : 7.949745375945221 Change is -0.000155844089570 Root 95 : 7.958126636119996 Change is -0.000293673309954 Root 96 : 7.974220835851050 Change is -0.000409006469889 Root 97 : 8.008713892134489 Change is -0.000152657859970 Root 98 : 8.011996906111712 Change is -0.000350698030471 Root 99 : 8.019406465551459 Change is -0.000096267032178 Root 100 : 8.036451862862585 Change is -0.000483567633135 Iteration 4 Dimension 373 NMult 1173 CISAX: IP= 4 NPass= 1 NMax= 24. CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 24. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.001042518932736 Root 83 not converged, maximum delta is 0.003738804474421 Root 84 not converged, maximum delta is 0.010108213762100 Root 85 not converged, maximum delta is 0.011836145124900 Root 86 not converged, maximum delta is 0.006542718517866 Root 87 not converged, maximum delta is 0.006822061658116 Root 88 not converged, maximum delta is 0.028776841788616 Root 89 not converged, maximum delta is 0.023721003734232 Root 90 not converged, maximum delta is 0.006011763729577 Root 91 not converged, maximum delta is 0.001200936743776 Root 92 not converged, maximum delta is 0.004326103568831 Root 93 not converged, maximum delta is 0.002791973068230 Root 94 not converged, maximum delta is 0.002633418680310 Root 95 not converged, maximum delta is 0.001408043210521 Root 96 not converged, maximum delta is 0.006071938847164 Root 97 not converged, maximum delta is 0.007947180298857 Root 98 not converged, maximum delta is 0.012665728198032 Root 99 not converged, maximum delta is 0.001001364314381 Root 100 not converged, maximum delta is 0.007514578693120 Excitation Energies [eV] at current iteration: Root 1 : 1.741832708401732 Change is -0.000000038551422 Root 2 : 1.754802272912658 Change is -0.000000037940333 Root 3 : 2.645145816973089 Change is -0.000000129027619 Root 4 : 2.680100974726999 Change is -0.000000020101468 Root 5 : 2.912987818763138 Change is -0.000000071746341 Root 6 : 3.295993741616133 Change is -0.000000044782251 Root 7 : 3.422195541284025 Change is -0.000000141598252 Root 8 : 3.759168507269425 Change is -0.000000107336672 Root 9 : 3.899948972676935 Change is -0.000000043137203 Root 10 : 4.081350064331393 Change is -0.000000125577936 Root 11 : 4.233847747245912 Change is -0.000000083309834 Root 12 : 4.300674010585986 Change is -0.000000049813288 Root 13 : 4.570877926462662 Change is -0.000000051522341 Root 14 : 4.593251549856904 Change is -0.000000021343262 Root 15 : 4.827398559212551 Change is -0.000000085146192 Root 16 : 4.895762087400272 Change is -0.000000022312499 Root 17 : 4.904035861612773 Change is -0.000000020547993 Root 18 : 4.930155134035023 Change is -0.000000215363899 Root 19 : 4.964018925933500 Change is -0.000000056444442 Root 20 : 5.023686401910643 Change is -0.000000119678567 Root 21 : 5.171199227712671 Change is -0.000000116546206 Root 22 : 5.349633030093377 Change is -0.000000093206635 Root 23 : 5.567419858320363 Change is -0.000000116489254 Root 24 : 5.616118951876085 Change is -0.000000128739131 Root 25 : 5.645854730975666 Change is -0.000000073901203 Root 26 : 5.651910574761163 Change is -0.000000203104303 Root 27 : 5.740570676226949 Change is -0.000000072305283 Root 28 : 5.757598248708622 Change is -0.000000426860752 Root 29 : 5.802312497302775 Change is -0.000000515402091 Root 30 : 5.898484931069275 Change is -0.000000173094391 Root 31 : 5.983673305123700 Change is -0.000000354708812 Root 32 : 5.990294069238100 Change is -0.000000936045429 Root 33 : 6.026654893915142 Change is -0.000000196602256 Root 34 : 6.045863678318552 Change is -0.000000317167146 Root 35 : 6.052441748332702 Change is -0.000000265573595 Root 36 : 6.092795100756089 Change is -0.000000496541074 Root 37 : 6.136368075379012 Change is -0.000000170682712 Root 38 : 6.183671756818931 Change is -0.000000140755250 Root 39 : 6.196833975828689 Change is -0.000000232591441 Root 40 : 6.241762981520231 Change is -0.000000978867454 Root 41 : 6.249103693877373 Change is -0.000000504732199 Root 42 : 6.283706793013793 Change is -0.000000223904787 Root 43 : 6.396218609211461 Change is -0.000000177571609 Root 44 : 6.417140886750077 Change is -0.000000122937651 Root 45 : 6.535370571487618 Change is -0.000000415426388 Root 46 : 6.558567589108264 Change is -0.000000881066807 Root 47 : 6.575277067855437 Change is -0.000000275266057 Root 48 : 6.583952202900428 Change is -0.000000145376418 Root 49 : 6.624965639922042 Change is -0.000000310327341 Root 50 : 6.645584221492760 Change is -0.000000806347879 Root 51 : 6.690004115132026 Change is -0.000000159956098 Root 52 : 6.720452672716011 Change is -0.000000257598722 Root 53 : 6.810256868855746 Change is -0.000001075313934 Root 54 : 6.819048709641857 Change is -0.000001110705734 Root 55 : 6.868026116160237 Change is -0.000000216630113 Root 56 : 6.967669644598978 Change is -0.000005125515974 Root 57 : 6.970656017453138 Change is -0.000003666253462 Root 58 : 7.003916465068484 Change is -0.000000412658958 Root 59 : 7.082041237836501 Change is -0.000001157304105 Root 60 : 7.105545834658924 Change is -0.000000561491909 Root 61 : 7.114205467532630 Change is -0.000000182467199 Root 62 : 7.160567833055381 Change is -0.000001033106888 Root 63 : 7.163807551265124 Change is -0.000000560052089 Root 64 : 7.210269035643194 Change is -0.000001347471999 Root 65 : 7.221104204671408 Change is -0.000000495191036 Root 66 : 7.242305259131760 Change is -0.000000443422735 Root 67 : 7.301401777634079 Change is -0.000000560798819 Root 68 : 7.309786341870185 Change is -0.000000618415243 Root 69 : 7.358790910608017 Change is -0.000001171230599 Root 70 : 7.372622656290924 Change is -0.000001529767202 Root 71 : 7.389842429517510 Change is -0.000001530970451 Root 72 : 7.428083471950331 Change is -0.000002395530547 Root 73 : 7.446339393615295 Change is -0.000001080445219 Root 74 : 7.459843914197241 Change is -0.000001151011046 Root 75 : 7.475401344330739 Change is -0.000001042753559 Root 76 : 7.479031563278993 Change is -0.000001005254620 Root 77 : 7.545677365574862 Change is -0.000007860711756 Root 78 : 7.623301214728272 Change is -0.000000619651711 Root 79 : 7.630446420820375 Change is -0.000012872472837 Root 80 : 7.635261329488196 Change is -0.000013397048310 Root 81 : 7.653255169628857 Change is -0.000009251104792 Root 82 : 7.703346356077920 Change is -0.000022135751510 Root 83 : 7.730511743879439 Change is -0.000043263996171 Root 84 : 7.749253651061896 Change is -0.000059428773327 Root 85 : 7.756249410865093 Change is -0.001164539890003 Root 86 : 7.773987250133935 Change is -0.000114078524262 Root 87 : 7.787070457775910 Change is -0.000064527246124 Root 88 : 7.793797185641226 Change is -0.000603392070244 Root 89 : 7.795693050520539 Change is -0.000341815337539 Root 90 : 7.800783117837145 Change is -0.000066126370969 Root 91 : 7.837626316268492 Change is -0.000024363700634 Root 92 : 7.894565009112234 Change is -0.000168505103971 Root 93 : 7.932546666152569 Change is -0.000075978791715 Root 94 : 7.949682596748962 Change is -0.000062779196258 Root 95 : 7.958064357891570 Change is -0.000062278228426 Root 96 : 7.973967981976979 Change is -0.000252853874071 Root 97 : 8.008629421154623 Change is -0.000084470979866 Root 98 : 8.011799896828753 Change is -0.000197009282958 Root 99 : 8.019378626272122 Change is -0.000027839279336 Root 100 : 8.036120436072308 Change is -0.000331426790276 Iteration 5 Dimension 392 NMult 1192 CISAX: IP= 4 NPass= 1 NMax= 19. CISAX will form 19 AO SS matrices at one time. NMat= 19 NSing= 19. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.003103452024729 Root 84 not converged, maximum delta is 0.006769468965543 Root 85 not converged, maximum delta is 0.010426576746168 Root 86 not converged, maximum delta is 0.003106993315702 Root 87 not converged, maximum delta is 0.004412414795370 Root 88 not converged, maximum delta is 0.018972936697539 Root 89 not converged, maximum delta is 0.013851842443459 Root 90 not converged, maximum delta is 0.001930995141038 Root 91 not converged, maximum delta is 0.001022409559002 Root 92 not converged, maximum delta is 0.004557940423391 Root 93 not converged, maximum delta is 0.003831283125087 Root 94 not converged, maximum delta is 0.003271398509045 Root 95 not converged, maximum delta is 0.001190502304170 Root 96 not converged, maximum delta is 0.008231736280497 Root 97 not converged, maximum delta is 0.010383690403924 Root 98 not converged, maximum delta is 0.017577222846545 Root 99 not converged, maximum delta is 0.002463446449628 Root 100 not converged, maximum delta is 0.013342021554253 Excitation Energies [eV] at current iteration: Root 1 : 1.741832672164162 Change is -0.000000036237569 Root 2 : 1.754802238063286 Change is -0.000000034849372 Root 3 : 2.645145680896662 Change is -0.000000136076427 Root 4 : 2.680100943815281 Change is -0.000000030911718 Root 5 : 2.912987789014019 Change is -0.000000029749119 Root 6 : 3.295993715866987 Change is -0.000000025749146 Root 7 : 3.422195488343157 Change is -0.000000052940868 Root 8 : 3.759168465124028 Change is -0.000000042145396 Root 9 : 3.899948935971036 Change is -0.000000036705899 Root 10 : 4.081350032422885 Change is -0.000000031908508 Root 11 : 4.233847729373806 Change is -0.000000017872107 Root 12 : 4.300673979515054 Change is -0.000000031070932 Root 13 : 4.570877906420366 Change is -0.000000020042297 Root 14 : 4.593251539982518 Change is -0.000000009874386 Root 15 : 4.827398545480012 Change is -0.000000013732539 Root 16 : 4.895762084157826 Change is -0.000000003242446 Root 17 : 4.904035856817002 Change is -0.000000004795772 Root 18 : 4.930155079699610 Change is -0.000000054335413 Root 19 : 4.964018884153687 Change is -0.000000041779812 Root 20 : 5.023686366092499 Change is -0.000000035818144 Root 21 : 5.171199183963252 Change is -0.000000043749419 Root 22 : 5.349632903812922 Change is -0.000000126280454 Root 23 : 5.567419801044324 Change is -0.000000057276040 Root 24 : 5.616118903600309 Change is -0.000000048275777 Root 25 : 5.645854721242652 Change is -0.000000009733014 Root 26 : 5.651910539964790 Change is -0.000000034796374 Root 27 : 5.740570646455164 Change is -0.000000029771785 Root 28 : 5.757598147780326 Change is -0.000000100928296 Root 29 : 5.802312350385987 Change is -0.000000146916788 Root 30 : 5.898484871783513 Change is -0.000000059285762 Root 31 : 5.983673226077234 Change is -0.000000079046466 Root 32 : 5.990293830223454 Change is -0.000000239014646 Root 33 : 6.026654857807316 Change is -0.000000036107825 Root 34 : 6.045863580074832 Change is -0.000000098243720 Root 35 : 6.052441702389864 Change is -0.000000045942838 Root 36 : 6.092795019762191 Change is -0.000000080993897 Root 37 : 6.136368045871103 Change is -0.000000029507908 Root 38 : 6.183671731016749 Change is -0.000000025802182 Root 39 : 6.196833909628646 Change is -0.000000066200042 Root 40 : 6.241762830257743 Change is -0.000000151262487 Root 41 : 6.249103604071303 Change is -0.000000089806070 Root 42 : 6.283706708772475 Change is -0.000000084241318 Root 43 : 6.396218440888312 Change is -0.000000168323149 Root 44 : 6.417140830008574 Change is -0.000000056741503 Root 45 : 6.535370413171003 Change is -0.000000158316616 Root 46 : 6.558567382878316 Change is -0.000000206229949 Root 47 : 6.575276987173940 Change is -0.000000080681497 Root 48 : 6.583952175065585 Change is -0.000000027834843 Root 49 : 6.624965619703632 Change is -0.000000020218410 Root 50 : 6.645584119556024 Change is -0.000000101936736 Root 51 : 6.690004036507342 Change is -0.000000078624683 Root 52 : 6.720452550008477 Change is -0.000000122707534 Root 53 : 6.810256642113957 Change is -0.000000226741788 Root 54 : 6.819048524359743 Change is -0.000000185282115 Root 55 : 6.868025793879042 Change is -0.000000322281196 Root 56 : 6.967669539549933 Change is -0.000000105049045 Root 57 : 6.970655956720891 Change is -0.000000060732247 Root 58 : 7.003916348764691 Change is -0.000000116303792 Root 59 : 7.082041030880816 Change is -0.000000206955685 Root 60 : 7.105545723903921 Change is -0.000000110755003 Root 61 : 7.114205416432299 Change is -0.000000051100331 Root 62 : 7.160567227759962 Change is -0.000000605295418 Root 63 : 7.163807446023116 Change is -0.000000105242007 Root 64 : 7.210268736155782 Change is -0.000000299487413 Root 65 : 7.221103992485760 Change is -0.000000212185649 Root 66 : 7.242305031274735 Change is -0.000000227857026 Root 67 : 7.301401671536813 Change is -0.000000106097266 Root 68 : 7.309786177038129 Change is -0.000000164832057 Root 69 : 7.358790647640099 Change is -0.000000262967918 Root 70 : 7.372622409142601 Change is -0.000000247148322 Root 71 : 7.389842025729505 Change is -0.000000403788004 Root 72 : 7.428083078435974 Change is -0.000000393514357 Root 73 : 7.446339137546141 Change is -0.000000256069155 Root 74 : 7.459843822741766 Change is -0.000000091455474 Root 75 : 7.475401089735412 Change is -0.000000254595327 Root 76 : 7.479031442135799 Change is -0.000000121143194 Root 77 : 7.545676106973636 Change is -0.000001258601227 Root 78 : 7.623300938192457 Change is -0.000000276535816 Root 79 : 7.630442870238122 Change is -0.000003550582253 Root 80 : 7.635258531096897 Change is -0.000002798391298 Root 81 : 7.653253709602793 Change is -0.000001460026064 Root 82 : 7.703342427282838 Change is -0.000003928795082 Root 83 : 7.730491362724386 Change is -0.000020381155053 Root 84 : 7.749227971071249 Change is -0.000025679990646 Root 85 : 7.755707432793677 Change is -0.000541978071417 Root 86 : 7.773936756011095 Change is -0.000050494122840 Root 87 : 7.787032469824652 Change is -0.000037987951257 Root 88 : 7.793544764384662 Change is -0.000252421256564 Root 89 : 7.795536500171997 Change is -0.000156550348542 Root 90 : 7.800766345021830 Change is -0.000016772815315 Root 91 : 7.837613684356159 Change is -0.000012631912333 Root 92 : 7.894457108581707 Change is -0.000107900530526 Root 93 : 7.932480205883523 Change is -0.000066460269046 Root 94 : 7.949629174206526 Change is -0.000053422542437 Root 95 : 7.958041959401326 Change is -0.000022398490244 Root 96 : 7.973659225845959 Change is -0.000308756131020 Root 97 : 8.008525322578334 Change is -0.000104098576289 Root 98 : 8.011552504296011 Change is -0.000247392532742 Root 99 : 8.019356246910004 Change is -0.000022379362119 Root 100 : 8.035509666373956 Change is -0.000610769698351 Iteration 6 Dimension 410 NMult 1210 CISAX: IP= 4 NPass= 1 NMax= 18. CISAX will form 18 AO SS matrices at one time. NMat= 18 NSing= 18. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.001726556258631 Root 84 not converged, maximum delta is 0.003758349171628 Root 85 not converged, maximum delta is 0.006552989314382 Root 86 not converged, maximum delta is 0.001440721068355 Root 87 not converged, maximum delta is 0.002568696395922 Root 88 not converged, maximum delta is 0.010894470359554 Root 89 not converged, maximum delta is 0.007671830699053 Root 90 not converged, maximum delta is 0.001030635664584 Root 91 has converged. Root 92 not converged, maximum delta is 0.004948389696372 Root 93 not converged, maximum delta is 0.005756885875916 Root 94 not converged, maximum delta is 0.005923853081284 Root 95 not converged, maximum delta is 0.001611722339645 Root 96 not converged, maximum delta is 0.018235698599262 Root 97 not converged, maximum delta is 0.057291756063270 Root 98 not converged, maximum delta is 0.074255619754913 Root 99 not converged, maximum delta is 0.005687384385863 Root 100 not converged, maximum delta is 0.153069485669955 Excitation Energies [eV] at current iteration: Root 1 : 1.741832658546069 Change is -0.000000013618094 Root 2 : 1.754802219498593 Change is -0.000000018564693 Root 3 : 2.645145666972430 Change is -0.000000013924232 Root 4 : 2.680100935623145 Change is -0.000000008192136 Root 5 : 2.912987782673948 Change is -0.000000006340071 Root 6 : 3.295993703608787 Change is -0.000000012258199 Root 7 : 3.422195446822528 Change is -0.000000041520629 Root 8 : 3.759168445439232 Change is -0.000000019684797 Root 9 : 3.899948918845044 Change is -0.000000017125992 Root 10 : 4.081349992858254 Change is -0.000000039564631 Root 11 : 4.233847721269055 Change is -0.000000008104750 Root 12 : 4.300673967286313 Change is -0.000000012228740 Root 13 : 4.570877898007412 Change is -0.000000008412954 Root 14 : 4.593251536669250 Change is -0.000000003313268 Root 15 : 4.827398523492871 Change is -0.000000021987141 Root 16 : 4.895762081910244 Change is -0.000000002247581 Root 17 : 4.904035852877517 Change is -0.000000003939484 Root 18 : 4.930155043790183 Change is -0.000000035909427 Root 19 : 4.964018870781542 Change is -0.000000013372146 Root 20 : 5.023686353801083 Change is -0.000000012291416 Root 21 : 5.171199157166791 Change is -0.000000026796461 Root 22 : 5.349632872132170 Change is -0.000000031680753 Root 23 : 5.567419765848203 Change is -0.000000035196121 Root 24 : 5.616118886196060 Change is -0.000000017404249 Root 25 : 5.645854714572479 Change is -0.000000006670172 Root 26 : 5.651910526402378 Change is -0.000000013562412 Root 27 : 5.740570615290650 Change is -0.000000031164514 Root 28 : 5.757598071462574 Change is -0.000000076317751 Root 29 : 5.802312108094936 Change is -0.000000242291051 Root 30 : 5.898484821852962 Change is -0.000000049930551 Root 31 : 5.983673182077971 Change is -0.000000043999263 Root 32 : 5.990293688800878 Change is -0.000000141422576 Root 33 : 6.026654808109596 Change is -0.000000049697721 Root 34 : 6.045863495367031 Change is -0.000000084707802 Root 35 : 6.052441670804935 Change is -0.000000031584929 Root 36 : 6.092794944812186 Change is -0.000000074950005 Root 37 : 6.136368035940408 Change is -0.000000009930695 Root 38 : 6.183671703565741 Change is -0.000000027451008 Root 39 : 6.196833878330096 Change is -0.000000031298550 Root 40 : 6.241762693397143 Change is -0.000000136860601 Root 41 : 6.249103514599810 Change is -0.000000089471493 Root 42 : 6.283706632910860 Change is -0.000000075861614 Root 43 : 6.396218329185285 Change is -0.000000111703027 Root 44 : 6.417140794744983 Change is -0.000000035263591 Root 45 : 6.535370356171922 Change is -0.000000056999081 Root 46 : 6.558567209811034 Change is -0.000000173067282 Root 47 : 6.575276944617034 Change is -0.000000042556906 Root 48 : 6.583952154563019 Change is -0.000000020502566 Root 49 : 6.624965605723760 Change is -0.000000013979871 Root 50 : 6.645584079620780 Change is -0.000000039935244 Root 51 : 6.690003937886893 Change is -0.000000098620450 Root 52 : 6.720452471558545 Change is -0.000000078449932 Root 53 : 6.810256559555484 Change is -0.000000082558473 Root 54 : 6.819048420995098 Change is -0.000000103364644 Root 55 : 6.868025752833111 Change is -0.000000041045931 Root 56 : 6.967669515162639 Change is -0.000000024387294 Root 57 : 6.970655871531154 Change is -0.000000085189737 Root 58 : 7.003916296426770 Change is -0.000000052337922 Root 59 : 7.082040883742047 Change is -0.000000147138769 Root 60 : 7.105545682837766 Change is -0.000000041066155 Root 61 : 7.114205366869395 Change is -0.000000049562904 Root 62 : 7.160566968974880 Change is -0.000000258785082 Root 63 : 7.163807373174586 Change is -0.000000072848531 Root 64 : 7.210268627237226 Change is -0.000000108918556 Root 65 : 7.221103908393857 Change is -0.000000084091902 Root 66 : 7.242304887764747 Change is -0.000000143509988 Root 67 : 7.301401614937771 Change is -0.000000056599042 Root 68 : 7.309785996482327 Change is -0.000000180555802 Root 69 : 7.358790532602563 Change is -0.000000115037536 Root 70 : 7.372622279710582 Change is -0.000000129432020 Root 71 : 7.389841932883972 Change is -0.000000092845534 Root 72 : 7.428082940062309 Change is -0.000000138373665 Root 73 : 7.446339000311096 Change is -0.000000137235045 Root 74 : 7.459843748835813 Change is -0.000000073905954 Root 75 : 7.475401003676295 Change is -0.000000086059116 Root 76 : 7.479031378740412 Change is -0.000000063395387 Root 77 : 7.545675767911272 Change is -0.000000339062363 Root 78 : 7.623300841957145 Change is -0.000000096235311 Root 79 : 7.630441629644023 Change is -0.000001240594099 Root 80 : 7.635257536268437 Change is -0.000000994828461 Root 81 : 7.653253360219272 Change is -0.000000349383521 Root 82 : 7.703341449877464 Change is -0.000000977405373 Root 83 : 7.730482492159294 Change is -0.000008870565092 Root 84 : 7.749216269977050 Change is -0.000011701094200 Root 85 : 7.755459937934823 Change is -0.000247494858853 Root 86 : 7.773913499607647 Change is -0.000023256403447 Root 87 : 7.787010496539007 Change is -0.000021973285646 Root 88 : 7.793421305576159 Change is -0.000123458808502 Root 89 : 7.795455574182881 Change is -0.000080925989116 Root 90 : 7.800758761210119 Change is -0.000007583811711 Root 91 : 7.837605406444603 Change is -0.000008277911556 Root 92 : 7.894364775566999 Change is -0.000092333014708 Root 93 : 7.932400183886514 Change is -0.000080021997008 Root 94 : 7.949555488838141 Change is -0.000073685368385 Root 95 : 7.958026879021901 Change is -0.000015080379425 Root 96 : 7.973112819199144 Change is -0.000546406646816 Root 97 : 8.007963325614210 Change is -0.000561996964126 Root 98 : 8.010751206589509 Change is -0.000801297706503 Root 99 : 8.019320251180881 Change is -0.000035995729122 Root 100 : 8.030222331996798 Change is -0.005287334377159 Iteration 7 Dimension 427 NMult 1227 CISAX: IP= 4 NPass= 1 NMax= 17. CISAX will form 17 AO SS matrices at one time. NMat= 17 NSing= 17. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 not converged, maximum delta is 0.001395653506334 Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.002039215364713 Root 89 not converged, maximum delta is 0.001495710303274 Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.001560840020158 Root 93 not converged, maximum delta is 0.002139240465515 Root 94 not converged, maximum delta is 0.002554723555962 Root 95 has converged. Root 96 not converged, maximum delta is 0.009393705079386 Root 97 not converged, maximum delta is 0.087182259592228 Root 98 not converged, maximum delta is 0.071446324175418 Root 99 not converged, maximum delta is 0.006329909630699 Root 100 not converged, maximum delta is 0.146183905153356 Excitation Energies [eV] at current iteration: Root 1 : 1.741832643458496 Change is -0.000000015087572 Root 2 : 1.754802214051345 Change is -0.000000005447248 Root 3 : 2.645145622759595 Change is -0.000000044212835 Root 4 : 2.680100929097269 Change is -0.000000006525876 Root 5 : 2.912987775383669 Change is -0.000000007290280 Root 6 : 3.295993694810305 Change is -0.000000008798482 Root 7 : 3.422195426132494 Change is -0.000000020690034 Root 8 : 3.759168423463454 Change is -0.000000021975778 Root 9 : 3.899948908486659 Change is -0.000000010358385 Root 10 : 4.081349973863194 Change is -0.000000018995060 Root 11 : 4.233847708108752 Change is -0.000000013160303 Root 12 : 4.300673946211005 Change is -0.000000021075308 Root 13 : 4.570877895200467 Change is -0.000000002806945 Root 14 : 4.593251534378834 Change is -0.000000002290415 Root 15 : 4.827398515584184 Change is -0.000000007908687 Root 16 : 4.895762080662442 Change is -0.000000001247803 Root 17 : 4.904035851018452 Change is -0.000000001859066 Root 18 : 4.930155020097639 Change is -0.000000023692543 Root 19 : 4.964018860998876 Change is -0.000000009782666 Root 20 : 5.023686344992762 Change is -0.000000008808321 Root 21 : 5.171199139699644 Change is -0.000000017467148 Root 22 : 5.349632823970718 Change is -0.000000048161452 Root 23 : 5.567419742167716 Change is -0.000000023680488 Root 24 : 5.616118865893617 Change is -0.000000020302443 Root 25 : 5.645854709438837 Change is -0.000000005133642 Root 26 : 5.651910517967993 Change is -0.000000008434385 Root 27 : 5.740570601579131 Change is -0.000000013711519 Root 28 : 5.757598017719011 Change is -0.000000053743564 Root 29 : 5.802311961398877 Change is -0.000000146696060 Root 30 : 5.898484776569876 Change is -0.000000045283085 Root 31 : 5.983673141427992 Change is -0.000000040649979 Root 32 : 5.990293589304323 Change is -0.000000099496555 Root 33 : 6.026654770441219 Change is -0.000000037668377 Root 34 : 6.045863432775532 Change is -0.000000062591499 Root 35 : 6.052441660241405 Change is -0.000000010563530 Root 36 : 6.092794884717694 Change is -0.000000060094492 Root 37 : 6.136368010957288 Change is -0.000000024983120 Root 38 : 6.183671668340424 Change is -0.000000035225317 Root 39 : 6.196833856807257 Change is -0.000000021522838 Root 40 : 6.241762608721728 Change is -0.000000084675415 Root 41 : 6.249103462509174 Change is -0.000000052090636 Root 42 : 6.283706586653209 Change is -0.000000046257651 Root 43 : 6.396218252853432 Change is -0.000000076331854 Root 44 : 6.417140769287408 Change is -0.000000025457575 Root 45 : 6.535370292313699 Change is -0.000000063858222 Root 46 : 6.558567127639339 Change is -0.000000082171695 Root 47 : 6.575276921879642 Change is -0.000000022737393 Root 48 : 6.583952138519152 Change is -0.000000016043867 Root 49 : 6.624965595595534 Change is -0.000000010128226 Root 50 : 6.645584039669143 Change is -0.000000039951637 Root 51 : 6.690003919245768 Change is -0.000000018641124 Root 52 : 6.720452433545448 Change is -0.000000038013097 Root 53 : 6.810256517134399 Change is -0.000000042421086 Root 54 : 6.819048369768841 Change is -0.000000051226257 Root 55 : 6.868025701488898 Change is -0.000000051344213 Root 56 : 6.967669505679885 Change is -0.000000009482753 Root 57 : 6.970655860333959 Change is -0.000000011197194 Root 58 : 7.003916264490193 Change is -0.000000031936577 Root 59 : 7.082040814189135 Change is -0.000000069552912 Root 60 : 7.105545642784272 Change is -0.000000040053494 Root 61 : 7.114205354364862 Change is -0.000000012504532 Root 62 : 7.160566713776991 Change is -0.000000255197890 Root 63 : 7.163807318717993 Change is -0.000000054456592 Root 64 : 7.210268565092841 Change is -0.000000062144384 Root 65 : 7.221103873627586 Change is -0.000000034766272 Root 66 : 7.242304793083117 Change is -0.000000094681630 Root 67 : 7.301401539951735 Change is -0.000000074986036 Root 68 : 7.309785833578538 Change is -0.000000162903789 Root 69 : 7.358790357190133 Change is -0.000000175412430 Root 70 : 7.372622099339175 Change is -0.000000180371407 Root 71 : 7.389841855106677 Change is -0.000000077777296 Root 72 : 7.428082833282351 Change is -0.000000106779958 Root 73 : 7.446338945498906 Change is -0.000000054812190 Root 74 : 7.459843683894159 Change is -0.000000064941654 Root 75 : 7.475400956418071 Change is -0.000000047258224 Root 76 : 7.479031348316989 Change is -0.000000030423423 Root 77 : 7.545675681986270 Change is -0.000000085925002 Root 78 : 7.623300771535936 Change is -0.000000070421210 Root 79 : 7.630441378424734 Change is -0.000000251219290 Root 80 : 7.635257301047027 Change is -0.000000235221410 Root 81 : 7.653253312280762 Change is -0.000000047938510 Root 82 : 7.703341244909748 Change is -0.000000204967716 Root 83 : 7.730480883016829 Change is -0.000001609142466 Root 84 : 7.749213819527348 Change is -0.000002450449701 Root 85 : 7.755413408139707 Change is -0.000046529795116 Root 86 : 7.773908955984404 Change is -0.000004543623243 Root 87 : 7.787006043445723 Change is -0.000004453093283 Root 88 : 7.793395566878370 Change is -0.000025738697790 Root 89 : 7.795440048471617 Change is -0.000015525711264 Root 90 : 7.800757110392293 Change is -0.000001650817826 Root 91 : 7.837603597259427 Change is -0.000001809185175 Root 92 : 7.894337117787010 Change is -0.000027657779990 Root 93 : 7.932371579870978 Change is -0.000028604015537 Root 94 : 7.949524661054851 Change is -0.000030827783290 Root 95 : 7.958020960015891 Change is -0.000005919006010 Root 96 : 7.972830861579173 Change is -0.000281957619970 Root 97 : 8.006830589474795 Change is -0.001132736139413 Root 98 : 8.010120085694332 Change is -0.000631120895177 Root 99 : 8.019282968110964 Change is -0.000037283069916 Root 100 : 8.022704529363557 Change is -0.007517802633241 Iteration 8 Dimension 438 NMult 1238 CISAX: IP= 1 NPass= 1 NMax= 11. CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.002598595648867 Root 97 not converged, maximum delta is 0.034441305470825 Root 98 not converged, maximum delta is 0.020875648159091 Root 99 not converged, maximum delta is 0.005690361567631 Root 100 not converged, maximum delta is 0.028097831108720 Excitation Energies [eV] at current iteration: Root 1 : 1.741832635599209 Change is -0.000000007859287 Root 2 : 1.754802210135660 Change is -0.000000003915685 Root 3 : 2.645145599616034 Change is -0.000000023143561 Root 4 : 2.680100926756127 Change is -0.000000002341142 Root 5 : 2.912987763732418 Change is -0.000000011651250 Root 6 : 3.295993680138972 Change is -0.000000014671334 Root 7 : 3.422195415040637 Change is -0.000000011091856 Root 8 : 3.759168405696068 Change is -0.000000017767386 Root 9 : 3.899948901164647 Change is -0.000000007322012 Root 10 : 4.081349968974321 Change is -0.000000004888874 Root 11 : 4.233847705352129 Change is -0.000000002756623 Root 12 : 4.300673937214553 Change is -0.000000008996452 Root 13 : 4.570877893897355 Change is -0.000000001303112 Root 14 : 4.593251533188075 Change is -0.000000001190759 Root 15 : 4.827398504071130 Change is -0.000000011513054 Root 16 : 4.895762079520753 Change is -0.000000001141689 Root 17 : 4.904035849178876 Change is -0.000000001839576 Root 18 : 4.930155011350210 Change is -0.000000008747430 Root 19 : 4.964018846370690 Change is -0.000000014628185 Root 20 : 5.023686335493895 Change is -0.000000009498866 Root 21 : 5.171199131754162 Change is -0.000000007945482 Root 22 : 5.349632808544889 Change is -0.000000015425829 Root 23 : 5.567419729987289 Change is -0.000000012180426 Root 24 : 5.616118850957154 Change is -0.000000014936462 Root 25 : 5.645854705422133 Change is -0.000000004016704 Root 26 : 5.651910504485842 Change is -0.000000013482151 Root 27 : 5.740570591300263 Change is -0.000000010278869 Root 28 : 5.757598001729317 Change is -0.000000015989694 Root 29 : 5.802311904800346 Change is -0.000000056598530 Root 30 : 5.898484757732877 Change is -0.000000018836999 Root 31 : 5.983673120242386 Change is -0.000000021185605 Root 32 : 5.990293533560230 Change is -0.000000055744093 Root 33 : 6.026654758288078 Change is -0.000000012153141 Root 34 : 6.045863410860703 Change is -0.000000021914829 Root 35 : 6.052441654656826 Change is -0.000000005584579 Root 36 : 6.092794855140127 Change is -0.000000029577567 Root 37 : 6.136368002579303 Change is -0.000000008377986 Root 38 : 6.183671656195559 Change is -0.000000012144866 Root 39 : 6.196833837018930 Change is -0.000000019788327 Root 40 : 6.241762575882785 Change is -0.000000032838942 Root 41 : 6.249103419632377 Change is -0.000000042876798 Root 42 : 6.283706570629562 Change is -0.000000016023647 Root 43 : 6.396218208512872 Change is -0.000000044340559 Root 44 : 6.417140746485335 Change is -0.000000022802074 Root 45 : 6.535370264185137 Change is -0.000000028128562 Root 46 : 6.558567029130370 Change is -0.000000098508969 Root 47 : 6.575276898095588 Change is -0.000000023784053 Root 48 : 6.583952131110199 Change is -0.000000007408952 Root 49 : 6.624965584824629 Change is -0.000000010770905 Root 50 : 6.645583984491831 Change is -0.000000055177312 Root 51 : 6.690003868380311 Change is -0.000000050865458 Root 52 : 6.720452388995758 Change is -0.000000044549690 Root 53 : 6.810256471752380 Change is -0.000000045382019 Root 54 : 6.819048350340121 Change is -0.000000019428720 Root 55 : 6.868025663503882 Change is -0.000000037985015 Root 56 : 6.967669500401926 Change is -0.000000005277960 Root 57 : 6.970655818456460 Change is -0.000000041877500 Root 58 : 7.003916235395987 Change is -0.000000029094206 Root 59 : 7.082040742419372 Change is -0.000000071769762 Root 60 : 7.105545632211949 Change is -0.000000010572324 Root 61 : 7.114205348394277 Change is -0.000000005970585 Root 62 : 7.160566540689097 Change is -0.000000173087893 Root 63 : 7.163807277524629 Change is -0.000000041193363 Root 64 : 7.210268460542463 Change is -0.000000104550378 Root 65 : 7.221103846611500 Change is -0.000000027016086 Root 66 : 7.242304725605559 Change is -0.000000067477557 Root 67 : 7.301401478041597 Change is -0.000000061910138 Root 68 : 7.309785785181956 Change is -0.000000048396582 Root 69 : 7.358790265740787 Change is -0.000000091449346 Root 70 : 7.372621999840141 Change is -0.000000099499034 Root 71 : 7.389841804843573 Change is -0.000000050263103 Root 72 : 7.428082772388910 Change is -0.000000060893441 Root 73 : 7.446338917042621 Change is -0.000000028456284 Root 74 : 7.459843656365567 Change is -0.000000027528592 Root 75 : 7.475400914086618 Change is -0.000000042331454 Root 76 : 7.479031336850126 Change is -0.000000011466864 Root 77 : 7.545675654428843 Change is -0.000000027557428 Root 78 : 7.623300714633932 Change is -0.000000056902004 Root 79 : 7.630441297640364 Change is -0.000000080784369 Root 80 : 7.635257193662207 Change is -0.000000107384819 Root 81 : 7.653253293911591 Change is -0.000000018369170 Root 82 : 7.703341190827500 Change is -0.000000054082248 Root 83 : 7.730480583379221 Change is -0.000000299637608 Root 84 : 7.749213370016653 Change is -0.000000449510695 Root 85 : 7.755404382518387 Change is -0.000009025621320 Root 86 : 7.773908037681007 Change is -0.000000918303397 Root 87 : 7.787005095497029 Change is -0.000000947948695 Root 88 : 7.793390422708231 Change is -0.000005144170140 Root 89 : 7.795436770219059 Change is -0.000003278252559 Root 90 : 7.800756735788558 Change is -0.000000374603736 Root 91 : 7.837603194201405 Change is -0.000000403058023 Root 92 : 7.894330094778066 Change is -0.000007023008943 Root 93 : 7.932364134123044 Change is -0.000007445747933 Root 94 : 7.949515781559346 Change is -0.000008879495505 Root 95 : 7.958018647781939 Change is -0.000002312233952 Root 96 : 7.972745067387056 Change is -0.000085794192118 Root 97 : 8.006153191342564 Change is -0.000677398132231 Root 98 : 8.009932690477585 Change is -0.000187395216748 Root 99 : 8.019253538042634 Change is -0.000029430068332 Root 100 : 8.020622509979185 Change is -0.002082019384371 Iteration 9 Dimension 443 NMult 1243 CISAX: IP= 1 NPass= 1 NMax= 5. CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.001145672237396 Root 97 not converged, maximum delta is 0.010427320365844 Root 98 not converged, maximum delta is 0.006390788294399 Root 99 not converged, maximum delta is 0.009632914908149 Root 100 not converged, maximum delta is 0.012936050023215 Excitation Energies [eV] at current iteration: Root 1 : 1.741832627965868 Change is -0.000000007633342 Root 2 : 1.754802209429732 Change is -0.000000000705928 Root 3 : 2.645145593269091 Change is -0.000000006346943 Root 4 : 2.680100922732949 Change is -0.000000004023178 Root 5 : 2.912987760695225 Change is -0.000000003037193 Root 6 : 3.295993674292251 Change is -0.000000005846720 Root 7 : 3.422195402326550 Change is -0.000000012714087 Root 8 : 3.759168386781321 Change is -0.000000018914747 Root 9 : 3.899948896055934 Change is -0.000000005108713 Root 10 : 4.081349955562105 Change is -0.000000013412215 Root 11 : 4.233847698523494 Change is -0.000000006828635 Root 12 : 4.300673934318663 Change is -0.000000002895890 Root 13 : 4.570877892101867 Change is -0.000000001795487 Root 14 : 4.593251532584268 Change is -0.000000000603807 Root 15 : 4.827398500565356 Change is -0.000000003505774 Root 16 : 4.895762079393066 Change is -0.000000000127687 Root 17 : 4.904035848774824 Change is -0.000000000404052 Root 18 : 4.930155005900699 Change is -0.000000005449511 Root 19 : 4.964018843920456 Change is -0.000000002450235 Root 20 : 5.023686334130455 Change is -0.000000001363441 Root 21 : 5.171199119479470 Change is -0.000000012274692 Root 22 : 5.349632804051099 Change is -0.000000004493789 Root 23 : 5.567419724066850 Change is -0.000000005920439 Root 24 : 5.616118845113399 Change is -0.000000005843755 Root 25 : 5.645854704470855 Change is -0.000000000951278 Root 26 : 5.651910501273794 Change is -0.000000003212048 Root 27 : 5.740570588990656 Change is -0.000000002309607 Root 28 : 5.757597977777702 Change is -0.000000023951614 Root 29 : 5.802311876123463 Change is -0.000000028676884 Root 30 : 5.898484748506446 Change is -0.000000009226431 Root 31 : 5.983673114116145 Change is -0.000000006126242 Root 32 : 5.990293502856868 Change is -0.000000030703363 Root 33 : 6.026654757257369 Change is -0.000000001030710 Root 34 : 6.045863407977889 Change is -0.000000002882813 Root 35 : 6.052441654070144 Change is -0.000000000586683 Root 36 : 6.092794845191021 Change is -0.000000009949107 Root 37 : 6.136368001889429 Change is -0.000000000689874 Root 38 : 6.183671653057383 Change is -0.000000003138176 Root 39 : 6.196833822915383 Change is -0.000000014103547 Root 40 : 6.241762563824351 Change is -0.000000012058434 Root 41 : 6.249103410367624 Change is -0.000000009264752 Root 42 : 6.283706542183241 Change is -0.000000028446321 Root 43 : 6.396218195445655 Change is -0.000000013067217 Root 44 : 6.417140726504835 Change is -0.000000019980500 Root 45 : 6.535370258181383 Change is -0.000000006003754 Root 46 : 6.558567003409110 Change is -0.000000025721259 Root 47 : 6.575276890717993 Change is -0.000000007377595 Root 48 : 6.583952127369972 Change is -0.000000003740227 Root 49 : 6.624965578780435 Change is -0.000000006044194 Root 50 : 6.645583928397947 Change is -0.000000056093883 Root 51 : 6.690003862240643 Change is -0.000000006139667 Root 52 : 6.720452367827205 Change is -0.000000021168553 Root 53 : 6.810256460875788 Change is -0.000000010876592 Root 54 : 6.819048333839819 Change is -0.000000016500301 Root 55 : 6.868025644379308 Change is -0.000000019124575 Root 56 : 6.967669499572467 Change is -0.000000000829459 Root 57 : 6.970655796855213 Change is -0.000000021601247 Root 58 : 7.003916222783289 Change is -0.000000012612697 Root 59 : 7.082040724371410 Change is -0.000000018047962 Root 60 : 7.105545630017768 Change is -0.000000002194181 Root 61 : 7.114205344395234 Change is -0.000000003999042 Root 62 : 7.160566446503052 Change is -0.000000094186046 Root 63 : 7.163807274011643 Change is -0.000000003512987 Root 64 : 7.210268430823989 Change is -0.000000029718474 Root 65 : 7.221103832999602 Change is -0.000000013611898 Root 66 : 7.242304695195163 Change is -0.000000030410397 Root 67 : 7.301401455553280 Change is -0.000000022488317 Root 68 : 7.309785756501444 Change is -0.000000028680511 Root 69 : 7.358790247566498 Change is -0.000000018174289 Root 70 : 7.372621991184868 Change is -0.000000008655273 Root 71 : 7.389841760053424 Change is -0.000000044790149 Root 72 : 7.428082754671745 Change is -0.000000017717164 Root 73 : 7.446338897756669 Change is -0.000000019285952 Root 74 : 7.459843645405507 Change is -0.000000010960060 Root 75 : 7.475400903243001 Change is -0.000000010843617 Root 76 : 7.479031331171020 Change is -0.000000005679105 Root 77 : 7.545675643961971 Change is -0.000000010466872 Root 78 : 7.623300672558253 Change is -0.000000042075679 Root 79 : 7.630441255395682 Change is -0.000000042244682 Root 80 : 7.635257150679134 Change is -0.000000042983073 Root 81 : 7.653253288659888 Change is -0.000000005251703 Root 82 : 7.703341183026263 Change is -0.000000007801236 Root 83 : 7.730480512932363 Change is -0.000000070446857 Root 84 : 7.749213265001552 Change is -0.000000105015100 Root 85 : 7.755402260312521 Change is -0.000002122205866 Root 86 : 7.773907799409950 Change is -0.000000238271057 Root 87 : 7.787004862242295 Change is -0.000000233254734 Root 88 : 7.793389168557696 Change is -0.000001254150535 Root 89 : 7.795436079064172 Change is -0.000000691154887 Root 90 : 7.800756653518207 Change is -0.000000082270351 Root 91 : 7.837603103036211 Change is -0.000000091165193 Root 92 : 7.894328245803481 Change is -0.000001848974586 Root 93 : 7.932362201261999 Change is -0.000001932861044 Root 94 : 7.949513231339129 Change is -0.000002550220217 Root 95 : 7.958017820531273 Change is -0.000000827250666 Root 96 : 7.972718920421650 Change is -0.000026146965405 Root 97 : 8.005899033740105 Change is -0.000254157602459 Root 98 : 8.009875614319343 Change is -0.000057076158242 Root 99 : 8.019231838077552 Change is -0.000021699965081 Root 100 : 8.020013218363424 Change is -0.000609291615761 Iteration 10 Dimension 448 NMult 1248 CISAX: IP= 1 NPass= 1 NMax= 5. CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.003942705946903 Root 98 not converged, maximum delta is 0.002433255777797 Root 99 not converged, maximum delta is 0.008653898960219 Root 100 not converged, maximum delta is 0.009608570647936 Excitation Energies [eV] at current iteration: Root 1 : 1.741832625887167 Change is -0.000000002078700 Root 2 : 1.754802208423752 Change is -0.000000001005979 Root 3 : 2.645145587708141 Change is -0.000000005560950 Root 4 : 2.680100918045792 Change is -0.000000004687156 Root 5 : 2.912987757149919 Change is -0.000000003545306 Root 6 : 3.295993671613584 Change is -0.000000002678667 Root 7 : 3.422195400803900 Change is -0.000000001522650 Root 8 : 3.759168376735630 Change is -0.000000010045691 Root 9 : 3.899948892675010 Change is -0.000000003380924 Root 10 : 4.081349951940466 Change is -0.000000003621639 Root 11 : 4.233847696153700 Change is -0.000000002369793 Root 12 : 4.300673931591668 Change is -0.000000002726996 Root 13 : 4.570877889984081 Change is -0.000000002117786 Root 14 : 4.593251531602052 Change is -0.000000000982216 Root 15 : 4.827398499247954 Change is -0.000000001317402 Root 16 : 4.895762079214625 Change is -0.000000000178441 Root 17 : 4.904035848308987 Change is -0.000000000465838 Root 18 : 4.930155001348153 Change is -0.000000004552545 Root 19 : 4.964018842142362 Change is -0.000000001778093 Root 20 : 5.023686331779584 Change is -0.000000002350871 Root 21 : 5.171199113324058 Change is -0.000000006155412 Root 22 : 5.349632798232415 Change is -0.000000005818684 Root 23 : 5.567419721672747 Change is -0.000000002394102 Root 24 : 5.616118839457689 Change is -0.000000005655710 Root 25 : 5.645854703230859 Change is -0.000000001239995 Root 26 : 5.651910492594400 Change is -0.000000008679394 Root 27 : 5.740570586634214 Change is -0.000000002356442 Root 28 : 5.757597936875815 Change is -0.000000040901888 Root 29 : 5.802311851081210 Change is -0.000000025042253 Root 30 : 5.898484740168676 Change is -0.000000008337770 Root 31 : 5.983673107889817 Change is -0.000000006226327 Root 32 : 5.990293471625130 Change is -0.000000031231737 Root 33 : 6.026654750757267 Change is -0.000000006500101 Root 34 : 6.045863401850875 Change is -0.000000006127015 Root 35 : 6.052441650917509 Change is -0.000000003152634 Root 36 : 6.092794808969675 Change is -0.000000036221346 Root 37 : 6.136367984466932 Change is -0.000000017422497 Root 38 : 6.183671649214935 Change is -0.000000003842447 Root 39 : 6.196833809042654 Change is -0.000000013872729 Root 40 : 6.241762554669725 Change is -0.000000009154627 Root 41 : 6.249103395790493 Change is -0.000000014577132 Root 42 : 6.283706515474548 Change is -0.000000026708693 Root 43 : 6.396218189075562 Change is -0.000000006370092 Root 44 : 6.417140708210565 Change is -0.000000018294270 Root 45 : 6.535370249790739 Change is -0.000000008390645 Root 46 : 6.558566995650083 Change is -0.000000007759027 Root 47 : 6.575276875689574 Change is -0.000000015028419 Root 48 : 6.583952120643404 Change is -0.000000006726568 Root 49 : 6.624965574394517 Change is -0.000000004385918 Root 50 : 6.645583882926779 Change is -0.000000045471168 Root 51 : 6.690003855262285 Change is -0.000000006978359 Root 52 : 6.720452365558980 Change is -0.000000002268225 Root 53 : 6.810256451051210 Change is -0.000000009824577 Root 54 : 6.819048317737837 Change is -0.000000016101982 Root 55 : 6.868025642789599 Change is -0.000000001589708 Root 56 : 6.967669498565003 Change is -0.000000001007464 Root 57 : 6.970655786991024 Change is -0.000000009864188 Root 58 : 7.003916214676493 Change is -0.000000008106796 Root 59 : 7.082040722758268 Change is -0.000000001613143 Root 60 : 7.105545628563266 Change is -0.000000001454502 Root 61 : 7.114205339917397 Change is -0.000000004477838 Root 62 : 7.160566409062505 Change is -0.000000037440546 Root 63 : 7.163807265585976 Change is -0.000000008425667 Root 64 : 7.210268417343094 Change is -0.000000013480895 Root 65 : 7.221103807716920 Change is -0.000000025282681 Root 66 : 7.242304675647745 Change is -0.000000019547418 Root 67 : 7.301401441907424 Change is -0.000000013645856 Root 68 : 7.309785727115272 Change is -0.000000029386173 Root 69 : 7.358790233484957 Change is -0.000000014081542 Root 70 : 7.372621972200589 Change is -0.000000018984278 Root 71 : 7.389841748597656 Change is -0.000000011455768 Root 72 : 7.428082740736500 Change is -0.000000013935246 Root 73 : 7.446338892524126 Change is -0.000000005232544 Root 74 : 7.459843632859921 Change is -0.000000012545586 Root 75 : 7.475400895802195 Change is -0.000000007440806 Root 76 : 7.479031324521157 Change is -0.000000006649864 Root 77 : 7.545675636048047 Change is -0.000000007913924 Root 78 : 7.623300637316830 Change is -0.000000035241423 Root 79 : 7.630441222046529 Change is -0.000000033349153 Root 80 : 7.635257123545498 Change is -0.000000027133637 Root 81 : 7.653253284282156 Change is -0.000000004377732 Root 82 : 7.703341181852590 Change is -0.000000001173674 Root 83 : 7.730480492397128 Change is -0.000000020535235 Root 84 : 7.749213231867320 Change is -0.000000033134232 Root 85 : 7.755401609631558 Change is -0.000000650680964 Root 86 : 7.773907721410890 Change is -0.000000077999060 Root 87 : 7.787004782525422 Change is -0.000000079716873 Root 88 : 7.793388796221302 Change is -0.000000372336394 Root 89 : 7.795435818609399 Change is -0.000000260454773 Root 90 : 7.800756621884742 Change is -0.000000031633466 Root 91 : 7.837603073089085 Change is -0.000000029947127 Root 92 : 7.894327609852740 Change is -0.000000635950741 Root 93 : 7.932361518050532 Change is -0.000000683211468 Root 94 : 7.949512233893130 Change is -0.000000997445999 Root 95 : 7.958017497589909 Change is -0.000000322941365 Root 96 : 7.972709033551760 Change is -0.000009886869891 Root 97 : 8.005794657688007 Change is -0.000104376052098 Root 98 : 8.009854130286250 Change is -0.000021484033092 Root 99 : 8.019217908264997 Change is -0.000013929812555 Root 100 : 8.019788502906069 Change is -0.000224715457354 Iteration 11 Dimension 452 NMult 1252 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.001670997960807 Root 98 not converged, maximum delta is 0.001345795175062 Root 99 not converged, maximum delta is 0.006988070236883 Root 100 not converged, maximum delta is 0.008398498425942 Excitation Energies [eV] at current iteration: Root 1 : 1.741832625158390 Change is -0.000000000728777 Root 2 : 1.754802208107821 Change is -0.000000000315931 Root 3 : 2.645145580740943 Change is -0.000000006967198 Root 4 : 2.680100917684549 Change is -0.000000000361243 Root 5 : 2.912987756130047 Change is -0.000000001019873 Root 6 : 3.295993670437281 Change is -0.000000001176304 Root 7 : 3.422195398979107 Change is -0.000000001824794 Root 8 : 3.759168374822545 Change is -0.000000001913085 Root 9 : 3.899948891557484 Change is -0.000000001117525 Root 10 : 4.081349949354134 Change is -0.000000002586332 Root 11 : 4.233847694749554 Change is -0.000000001404147 Root 12 : 4.300673928792428 Change is -0.000000002799239 Root 13 : 4.570877889836410 Change is -0.000000000147671 Root 14 : 4.593251531542457 Change is -0.000000000059595 Root 15 : 4.827398496888508 Change is -0.000000002359446 Root 16 : 4.895762079076017 Change is -0.000000000138608 Root 17 : 4.904035848053444 Change is -0.000000000255543 Root 18 : 4.930155000221875 Change is -0.000000001126278 Root 19 : 4.964018840563951 Change is -0.000000001578412 Root 20 : 5.023686330800502 Change is -0.000000000979081 Root 21 : 5.171199110956402 Change is -0.000000002367656 Root 22 : 5.349632797514545 Change is -0.000000000717870 Root 23 : 5.567419716345227 Change is -0.000000005327521 Root 24 : 5.616118835375283 Change is -0.000000004082406 Root 25 : 5.645854702582544 Change is -0.000000000648315 Root 26 : 5.651910489815853 Change is -0.000000002778547 Root 27 : 5.740570585570479 Change is -0.000000001063735 Root 28 : 5.757597926333488 Change is -0.000000010542327 Root 29 : 5.802311848256730 Change is -0.000000002824480 Root 30 : 5.898484737622030 Change is -0.000000002546646 Root 31 : 5.983673101874085 Change is -0.000000006015732 Root 32 : 5.990293460049820 Change is -0.000000011575310 Root 33 : 6.026654742203474 Change is -0.000000008553793 Root 34 : 6.045863395200901 Change is -0.000000006649973 Root 35 : 6.052441640922390 Change is -0.000000009995119 Root 36 : 6.092794784035180 Change is -0.000000024934494 Root 37 : 6.136367968486759 Change is -0.000000015980173 Root 38 : 6.183671643206861 Change is -0.000000006008075 Root 39 : 6.196833807735742 Change is -0.000000001306912 Root 40 : 6.241762545071049 Change is -0.000000009598676 Root 41 : 6.249103384284475 Change is -0.000000011506017 Root 42 : 6.283706496695205 Change is -0.000000018779343 Root 43 : 6.396218182723616 Change is -0.000000006351946 Root 44 : 6.417140701694644 Change is -0.000000006515921 Root 45 : 6.535370244421687 Change is -0.000000005369052 Root 46 : 6.558566982290868 Change is -0.000000013359216 Root 47 : 6.575276864853308 Change is -0.000000010836266 Root 48 : 6.583952119962619 Change is -0.000000000680785 Root 49 : 6.624965571628058 Change is -0.000000002766459 Root 50 : 6.645583875563147 Change is -0.000000007363633 Root 51 : 6.690003839980184 Change is -0.000000015282101 Root 52 : 6.720452355385312 Change is -0.000000010173668 Root 53 : 6.810256447002117 Change is -0.000000004049094 Root 54 : 6.819048307787686 Change is -0.000000009950151 Root 55 : 6.868025641586387 Change is -0.000000001203212 Root 56 : 6.967669497285912 Change is -0.000000001279091 Root 57 : 6.970655781348242 Change is -0.000000005642783 Root 58 : 7.003916208000849 Change is -0.000000006675644 Root 59 : 7.082040714781279 Change is -0.000000007976988 Root 60 : 7.105545627101820 Change is -0.000000001461446 Root 61 : 7.114205336231586 Change is -0.000000003685810 Root 62 : 7.160566406142703 Change is -0.000000002919803 Root 63 : 7.163807253014564 Change is -0.000000012571411 Root 64 : 7.210268403838163 Change is -0.000000013504931 Root 65 : 7.221103803913822 Change is -0.000000003803099 Root 66 : 7.242304664726704 Change is -0.000000010921041 Root 67 : 7.301401428683609 Change is -0.000000013223814 Root 68 : 7.309785705195821 Change is -0.000000021919451 Root 69 : 7.358790223836867 Change is -0.000000009648089 Root 70 : 7.372621957246666 Change is -0.000000014953923 Root 71 : 7.389841742773305 Change is -0.000000005824352 Root 72 : 7.428082731305525 Change is -0.000000009430974 Root 73 : 7.446338885608767 Change is -0.000000006915359 Root 74 : 7.459843616917203 Change is -0.000000015942719 Root 75 : 7.475400887709307 Change is -0.000000008092887 Root 76 : 7.479031315101740 Change is -0.000000009419417 Root 77 : 7.545675631027445 Change is -0.000000005020602 Root 78 : 7.623300618702634 Change is -0.000000018614196 Root 79 : 7.630441203826186 Change is -0.000000018220343 Root 80 : 7.635257105633896 Change is -0.000000017911602 Root 81 : 7.653253281271270 Change is -0.000000003010886 Root 82 : 7.703341181639834 Change is -0.000000000212756 Root 83 : 7.730480488915970 Change is -0.000000003481158 Root 84 : 7.749213224241482 Change is -0.000000007625839 Root 85 : 7.755401417557542 Change is -0.000000192074016 Root 86 : 7.773907694120471 Change is -0.000000027290418 Root 87 : 7.787004754886895 Change is -0.000000027638527 Root 88 : 7.793388704074379 Change is -0.000000092146923 Root 89 : 7.795435715529999 Change is -0.000000103079399 Root 90 : 7.800756607730042 Change is -0.000000014154700 Root 91 : 7.837603060670736 Change is -0.000000012418349 Root 92 : 7.894327349716477 Change is -0.000000260136263 Root 93 : 7.932361233339335 Change is -0.000000284711197 Root 94 : 7.949511787498754 Change is -0.000000446394375 Root 95 : 7.958017361681408 Change is -0.000000135908500 Root 96 : 7.972704917037626 Change is -0.000004116514134 Root 97 : 8.005746185890645 Change is -0.000048471797361 Root 98 : 8.009844362794173 Change is -0.000009767492078 Root 99 : 8.019208935754236 Change is -0.000008972510761 Root 100 : 8.019685919809811 Change is -0.000102583096258 Iteration 12 Dimension 456 NMult 1256 CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.001016800280800 Root 98 has converged. Root 99 not converged, maximum delta is 0.003904611188497 Root 100 not converged, maximum delta is 0.004801975281227 Excitation Energies [eV] at current iteration: Root 1 : 1.741832624058089 Change is -0.000000001100301 Root 2 : 1.754802208058446 Change is -0.000000000049376 Root 3 : 2.645145575081412 Change is -0.000000005659531 Root 4 : 2.680100917114418 Change is -0.000000000570131 Root 5 : 2.912987755989406 Change is -0.000000000140641 Root 6 : 3.295993669579542 Change is -0.000000000857738 Root 7 : 3.422195390363474 Change is -0.000000008615632 Root 8 : 3.759168371670774 Change is -0.000000003151772 Root 9 : 3.899948886679272 Change is -0.000000004878212 Root 10 : 4.081349944650622 Change is -0.000000004703513 Root 11 : 4.233847693881733 Change is -0.000000000867820 Root 12 : 4.300673925219086 Change is -0.000000003573342 Root 13 : 4.570877887819130 Change is -0.000000002017281 Root 14 : 4.593251530060784 Change is -0.000000001481673 Root 15 : 4.827398494561408 Change is -0.000000002327100 Root 16 : 4.895762078935721 Change is -0.000000000140295 Root 17 : 4.904035847884645 Change is -0.000000000168800 Root 18 : 4.930154999500550 Change is -0.000000000721325 Root 19 : 4.964018838621047 Change is -0.000000001942904 Root 20 : 5.023686329465446 Change is -0.000000001335057 Root 21 : 5.171199103964436 Change is -0.000000006991966 Root 22 : 5.349632797415663 Change is -0.000000000098882 Root 23 : 5.567419716196617 Change is -0.000000000148610 Root 24 : 5.616118833593050 Change is -0.000000001782233 Root 25 : 5.645854702427485 Change is -0.000000000155059 Root 26 : 5.651910480858596 Change is -0.000000008957256 Root 27 : 5.740570583887936 Change is -0.000000001682544 Root 28 : 5.757597922722141 Change is -0.000000003611347 Root 29 : 5.802311847101267 Change is -0.000000001155463 Root 30 : 5.898484735971904 Change is -0.000000001650126 Root 31 : 5.983673099354396 Change is -0.000000002519688 Root 32 : 5.990293452612756 Change is -0.000000007437064 Root 33 : 6.026654739405859 Change is -0.000000002797615 Root 34 : 6.045863390677956 Change is -0.000000004522945 Root 35 : 6.052441635475813 Change is -0.000000005446577 Root 36 : 6.092794775665891 Change is -0.000000008369290 Root 37 : 6.136367966422737 Change is -0.000000002064023 Root 38 : 6.183671641300977 Change is -0.000000001905883 Root 39 : 6.196833803925980 Change is -0.000000003809762 Root 40 : 6.241762536074137 Change is -0.000000008996912 Root 41 : 6.249103375999816 Change is -0.000000008284660 Root 42 : 6.283706480682463 Change is -0.000000016012741 Root 43 : 6.396218179308210 Change is -0.000000003415406 Root 44 : 6.417140692589493 Change is -0.000000009105151 Root 45 : 6.535370236130267 Change is -0.000000008291420 Root 46 : 6.558566974472730 Change is -0.000000007818138 Root 47 : 6.575276857046377 Change is -0.000000007806931 Root 48 : 6.583952118317653 Change is -0.000000001644966 Root 49 : 6.624965570352519 Change is -0.000000001275540 Root 50 : 6.645583866929040 Change is -0.000000008634107 Root 51 : 6.690003835624125 Change is -0.000000004356058 Root 52 : 6.720452338075545 Change is -0.000000017309767 Root 53 : 6.810256444163597 Change is -0.000000002838519 Root 54 : 6.819048304255613 Change is -0.000000003532074 Root 55 : 6.868025637957961 Change is -0.000000003628426 Root 56 : 6.967669495663783 Change is -0.000000001622129 Root 57 : 6.970655773462086 Change is -0.000000007886155 Root 58 : 7.003916191744805 Change is -0.000000016256043 Root 59 : 7.082040700607036 Change is -0.000000014174243 Root 60 : 7.105545624469713 Change is -0.000000002632108 Root 61 : 7.114205332939144 Change is -0.000000003292443 Root 62 : 7.160566362877815 Change is -0.000000043264887 Root 63 : 7.163807251641249 Change is -0.000000001373315 Root 64 : 7.210268391816671 Change is -0.000000012021492 Root 65 : 7.221103790635764 Change is -0.000000013278058 Root 66 : 7.242304660055982 Change is -0.000000004670721 Root 67 : 7.301401420269102 Change is -0.000000008414507 Root 68 : 7.309785695216683 Change is -0.000000009979138 Root 69 : 7.358790220637598 Change is -0.000000003199270 Root 70 : 7.372621952738834 Change is -0.000000004507833 Root 71 : 7.389841734128114 Change is -0.000000008645190 Root 72 : 7.428082720125230 Change is -0.000000011180296 Root 73 : 7.446338881706644 Change is -0.000000003902123 Root 74 : 7.459843609310087 Change is -0.000000007607116 Root 75 : 7.475400872508237 Change is -0.000000015201070 Root 76 : 7.479031306042375 Change is -0.000000009059366 Root 77 : 7.545675623698940 Change is -0.000000007328505 Root 78 : 7.623300610862750 Change is -0.000000007839885 Root 79 : 7.630441194880204 Change is -0.000000008945982 Root 80 : 7.635257091516809 Change is -0.000000014117086 Root 81 : 7.653253278291458 Change is -0.000000002979812 Root 82 : 7.703341181109337 Change is -0.000000000530497 Root 83 : 7.730480488534031 Change is -0.000000000381939 Root 84 : 7.749213221799384 Change is -0.000000002442097 Root 85 : 7.755401368492447 Change is -0.000000049065095 Root 86 : 7.773907684932085 Change is -0.000000009188386 Root 87 : 7.787004746822028 Change is -0.000000008064867 Root 88 : 7.793388682691626 Change is -0.000000021382753 Root 89 : 7.795435678309086 Change is -0.000000037220914 Root 90 : 7.800756599889418 Change is -0.000000007840623 Root 91 : 7.837603054569799 Change is -0.000000006100937 Root 92 : 7.894327247908243 Change is -0.000000101808234 Root 93 : 7.932361121900402 Change is -0.000000111438932 Root 94 : 7.949511603379143 Change is -0.000000184119611 Root 95 : 7.958017288804802 Change is -0.000000072876606 Root 96 : 7.972703532559525 Change is -0.000001384478101 Root 97 : 8.005726300847581 Change is -0.000019885043065 Root 98 : 8.009840390099594 Change is -0.000003972694580 Root 99 : 8.019204381869688 Change is -0.000004553884548 Root 100 : 8.019642247830122 Change is -0.000043671979690 Iteration 13 Dimension 459 NMult 1259 CISAX: IP= 1 NPass= 1 NMax= 3. CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 not converged, maximum delta is 0.001688606674239 Root 100 not converged, maximum delta is 0.002096370572816 Excitation Energies [eV] at current iteration: Root 1 : 1.741832622661037 Change is -0.000000001397052 Root 2 : 1.754802207376587 Change is -0.000000000681859 Root 3 : 2.645145573151018 Change is -0.000000001930394 Root 4 : 2.680100914544301 Change is -0.000000002570118 Root 5 : 2.912987754587903 Change is -0.000000001401503 Root 6 : 3.295993669038670 Change is -0.000000000540872 Root 7 : 3.422195387868004 Change is -0.000000002495471 Root 8 : 3.759168370201472 Change is -0.000000001469302 Root 9 : 3.899948885281308 Change is -0.000000001397964 Root 10 : 4.081349940920262 Change is -0.000000003730360 Root 11 : 4.233847693408014 Change is -0.000000000473719 Root 12 : 4.300673923666589 Change is -0.000000001552497 Root 13 : 4.570877886870267 Change is -0.000000000948862 Root 14 : 4.593251529552828 Change is -0.000000000507957 Root 15 : 4.827398488437980 Change is -0.000000006123427 Root 16 : 4.895762078840171 Change is -0.000000000095550 Root 17 : 4.904035847590894 Change is -0.000000000293750 Root 18 : 4.930154979365425 Change is -0.000000020135125 Root 19 : 4.964018835790163 Change is -0.000000002830884 Root 20 : 5.023686326695282 Change is -0.000000002770164 Root 21 : 5.171199094704383 Change is -0.000000009260053 Root 22 : 5.349632790986011 Change is -0.000000006429653 Root 23 : 5.567419715405103 Change is -0.000000000791513 Root 24 : 5.616118833233876 Change is -0.000000000359174 Root 25 : 5.645854701834570 Change is -0.000000000592915 Root 26 : 5.651910475708440 Change is -0.000000005150156 Root 27 : 5.740570581967468 Change is -0.000000001920468 Root 28 : 5.757597921467245 Change is -0.000000001254895 Root 29 : 5.802311837283548 Change is -0.000000009817719 Root 30 : 5.898484731201848 Change is -0.000000004770056 Root 31 : 5.983673098640636 Change is -0.000000000713761 Root 32 : 5.990293434493769 Change is -0.000000018118986 Root 33 : 6.026654737824397 Change is -0.000000001581462 Root 34 : 6.045863388673756 Change is -0.000000002004200 Root 35 : 6.052441632258549 Change is -0.000000003217263 Root 36 : 6.092794766605211 Change is -0.000000009060680 Root 37 : 6.136367963865029 Change is -0.000000002557708 Root 38 : 6.183671640394071 Change is -0.000000000906907 Root 39 : 6.196833795161814 Change is -0.000000008764165 Root 40 : 6.241762531999098 Change is -0.000000004075039 Root 41 : 6.249103368747250 Change is -0.000000007252565 Root 42 : 6.283706468902814 Change is -0.000000011779649 Root 43 : 6.396218177452123 Change is -0.000000001856088 Root 44 : 6.417140669205801 Change is -0.000000023383692 Root 45 : 6.535370229048457 Change is -0.000000007081809 Root 46 : 6.558566967608715 Change is -0.000000006864016 Root 47 : 6.575276849267818 Change is -0.000000007778559 Root 48 : 6.583952117596605 Change is -0.000000000721048 Root 49 : 6.624965569830884 Change is -0.000000000521634 Root 50 : 6.645583857624162 Change is -0.000000009304878 Root 51 : 6.690003834433941 Change is -0.000000001190184 Root 52 : 6.720452330595729 Change is -0.000000007479815 Root 53 : 6.810256444034709 Change is -0.000000000128888 Root 54 : 6.819048300809408 Change is -0.000000003446205 Root 55 : 6.868025629527866 Change is -0.000000008430095 Root 56 : 6.967669494549671 Change is -0.000000001114112 Root 57 : 6.970655768903042 Change is -0.000000004559045 Root 58 : 7.003916178156855 Change is -0.000000013587950 Root 59 : 7.082040697467399 Change is -0.000000003139637 Root 60 : 7.105545619438216 Change is -0.000000005031496 Root 61 : 7.114205327897770 Change is -0.000000005041374 Root 62 : 7.160566265603140 Change is -0.000000097274675 Root 63 : 7.163807244975523 Change is -0.000000006665726 Root 64 : 7.210268347585892 Change is -0.000000044230779 Root 65 : 7.221103770493958 Change is -0.000000020141806 Root 66 : 7.242304658625180 Change is -0.000000001430802 Root 67 : 7.301401413882531 Change is -0.000000006386570 Root 68 : 7.309785678341292 Change is -0.000000016875391 Root 69 : 7.358790217760239 Change is -0.000000002877358 Root 70 : 7.372621952071776 Change is -0.000000000667058 Root 71 : 7.389841729911979 Change is -0.000000004216135 Root 72 : 7.428082704132608 Change is -0.000000015992621 Root 73 : 7.446338869544007 Change is -0.000000012162636 Root 74 : 7.459843598067487 Change is -0.000000011242599 Root 75 : 7.475400867768631 Change is -0.000000004739606 Root 76 : 7.479031302665230 Change is -0.000000003377144 Root 77 : 7.545675618993286 Change is -0.000000004705654 Root 78 : 7.623300605981168 Change is -0.000000004881582 Root 79 : 7.630441185552722 Change is -0.000000009327482 Root 80 : 7.635257073162252 Change is -0.000000018354557 Root 81 : 7.653253277931832 Change is -0.000000000359627 Root 82 : 7.703341178518999 Change is -0.000000002590338 Root 83 : 7.730480488387731 Change is -0.000000000146300 Root 84 : 7.749213221409246 Change is -0.000000000390138 Root 85 : 7.755401356242985 Change is -0.000000012249462 Root 86 : 7.773907681232047 Change is -0.000000003700038 Root 87 : 7.787004745197343 Change is -0.000000001624685 Root 88 : 7.793388676832837 Change is -0.000000005858789 Root 89 : 7.795435661687991 Change is -0.000000016621094 Root 90 : 7.800756593910721 Change is -0.000000005978697 Root 91 : 7.837603051922448 Change is -0.000000002647350 Root 92 : 7.894327205252668 Change is -0.000000042655575 Root 93 : 7.932361081015413 Change is -0.000000040884989 Root 94 : 7.949511522510513 Change is -0.000000080868630 Root 95 : 7.958017235695277 Change is -0.000000053109526 Root 96 : 7.972703096510574 Change is -0.000000436048951 Root 97 : 8.005718080839221 Change is -0.000008220008359 Root 98 : 8.009838845182959 Change is -0.000001544916635 Root 99 : 8.019202531420969 Change is -0.000001850448718 Root 100 : 8.019623568494771 Change is -0.000018679335350 Iteration 14 Dimension 461 NMult 1261 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.001058898710642 Excitation Energies [eV] at current iteration: Root 1 : 1.741832622511696 Change is -0.000000000149341 Root 2 : 1.754802206960897 Change is -0.000000000415690 Root 3 : 2.645145571867766 Change is -0.000000001283251 Root 4 : 2.680100910967355 Change is -0.000000003576946 Root 5 : 2.912987753257352 Change is -0.000000001330551 Root 6 : 3.295993668401551 Change is -0.000000000637119 Root 7 : 3.422195387715814 Change is -0.000000000152189 Root 8 : 3.759168368200292 Change is -0.000000002001180 Root 9 : 3.899948884977179 Change is -0.000000000304129 Root 10 : 4.081349939874015 Change is -0.000000001046247 Root 11 : 4.233847693242914 Change is -0.000000000165101 Root 12 : 4.300673923103371 Change is -0.000000000563218 Root 13 : 4.570877886445424 Change is -0.000000000424843 Root 14 : 4.593251529546694 Change is -0.000000000006134 Root 15 : 4.827398488304592 Change is -0.000000000133389 Root 16 : 4.895762078796015 Change is -0.000000000044157 Root 17 : 4.904035847471299 Change is -0.000000000119595 Root 18 : 4.930154978006873 Change is -0.000000001358552 Root 19 : 4.964018835282744 Change is -0.000000000507419 Root 20 : 5.023686322822831 Change is -0.000000003872450 Root 21 : 5.171199094654542 Change is -0.000000000049842 Root 22 : 5.349632788782349 Change is -0.000000002203661 Root 23 : 5.567419712927983 Change is -0.000000002477120 Root 24 : 5.616118832805977 Change is -0.000000000427898 Root 25 : 5.645854701014088 Change is -0.000000000820482 Root 26 : 5.651910473367015 Change is -0.000000002341426 Root 27 : 5.740570580755551 Change is -0.000000001211917 Root 28 : 5.757597920561638 Change is -0.000000000905607 Root 29 : 5.802311836873578 Change is -0.000000000409970 Root 30 : 5.898484729147488 Change is -0.000000002054360 Root 31 : 5.983673097863884 Change is -0.000000000776751 Root 32 : 5.990293431373847 Change is -0.000000003119922 Root 33 : 6.026654736104595 Change is -0.000000001719802 Root 34 : 6.045863388574696 Change is -0.000000000099061 Root 35 : 6.052441631777605 Change is -0.000000000480945 Root 36 : 6.092794763695932 Change is -0.000000002909280 Root 37 : 6.136367963192490 Change is -0.000000000672539 Root 38 : 6.183671638023352 Change is -0.000000002370719 Root 39 : 6.196833790029498 Change is -0.000000005132316 Root 40 : 6.241762521274238 Change is -0.000000010724859 Root 41 : 6.249103367370838 Change is -0.000000001376412 Root 42 : 6.283706465469509 Change is -0.000000003433305 Root 43 : 6.396218177210567 Change is -0.000000000241555 Root 44 : 6.417140649928299 Change is -0.000000019277503 Root 45 : 6.535370217230402 Change is -0.000000011818055 Root 46 : 6.558566959582082 Change is -0.000000008026632 Root 47 : 6.575276845461977 Change is -0.000000003805842 Root 48 : 6.583952117050300 Change is -0.000000000546305 Root 49 : 6.624965568481583 Change is -0.000000001349301 Root 50 : 6.645583854536683 Change is -0.000000003087479 Root 51 : 6.690003833353740 Change is -0.000000001080202 Root 52 : 6.720452328853224 Change is -0.000000001742506 Root 53 : 6.810256443858063 Change is -0.000000000176647 Root 54 : 6.819048300465487 Change is -0.000000000343922 Root 55 : 6.868025627861487 Change is -0.000000001666379 Root 56 : 6.967669494377335 Change is -0.000000000172335 Root 57 : 6.970655768740935 Change is -0.000000000162108 Root 58 : 7.003916175494209 Change is -0.000000002662646 Root 59 : 7.082040694519521 Change is -0.000000002947877 Root 60 : 7.105545615643631 Change is -0.000000003794585 Root 61 : 7.114205325841096 Change is -0.000000002056674 Root 62 : 7.160566227361199 Change is -0.000000038241941 Root 63 : 7.163807243967728 Change is -0.000000001007794 Root 64 : 7.210268332626253 Change is -0.000000014959638 Root 65 : 7.221103763233468 Change is -0.000000007260490 Root 66 : 7.242304650848336 Change is -0.000000007776844 Root 67 : 7.301401412542972 Change is -0.000000001339559 Root 68 : 7.309785677400079 Change is -0.000000000941213 Root 69 : 7.358790216210063 Change is -0.000000001550176 Root 70 : 7.372621947625807 Change is -0.000000004445969 Root 71 : 7.389841725563078 Change is -0.000000004348902 Root 72 : 7.428082692270504 Change is -0.000000011862105 Root 73 : 7.446338864103029 Change is -0.000000005440978 Root 74 : 7.459843592151524 Change is -0.000000005915963 Root 75 : 7.475400862250605 Change is -0.000000005518026 Root 76 : 7.479031299895706 Change is -0.000000002769524 Root 77 : 7.545675614887649 Change is -0.000000004105636 Root 78 : 7.623300604350514 Change is -0.000000001630654 Root 79 : 7.630441180421141 Change is -0.000000005131581 Root 80 : 7.635257057957493 Change is -0.000000015204759 Root 81 : 7.653253277833531 Change is -0.000000000098301 Root 82 : 7.703341177178542 Change is -0.000000001340457 Root 83 : 7.730480488284812 Change is -0.000000000102919 Root 84 : 7.749213221386117 Change is -0.000000000023129 Root 85 : 7.755401355309106 Change is -0.000000000933879 Root 86 : 7.773907678990751 Change is -0.000000002241296 Root 87 : 7.787004744939466 Change is -0.000000000257877 Root 88 : 7.793388675049293 Change is -0.000000001783543 Root 89 : 7.795435656335520 Change is -0.000000005352471 Root 90 : 7.800756589241471 Change is -0.000000004669250 Root 91 : 7.837603050912369 Change is -0.000000001010080 Root 92 : 7.894327188346431 Change is -0.000000016906236 Root 93 : 7.932361067823829 Change is -0.000000013191584 Root 94 : 7.949511487969763 Change is -0.000000034540750 Root 95 : 7.958017204726791 Change is -0.000000030968486 Root 96 : 7.972702940586266 Change is -0.000000155924308 Root 97 : 8.005714237915933 Change is -0.000003842923288 Root 98 : 8.009838135653983 Change is -0.000000709528975 Root 99 : 8.019201671667837 Change is -0.000000859753134 Root 100 : 8.019614452353194 Change is -0.000009116141578 Convergence on energies, max DE= 9.12D-06. Convergence 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 -0.0130 0.0494 0.0068 0.0001 2 0.0484 0.0163 -0.0135 0.0001 3 -0.0028 -0.0732 -0.1260 0.0014 4 0.0036 -0.3136 0.0178 0.0065 5 -0.0786 -1.2499 -0.0209 0.1120 6 -0.6331 -0.0397 0.1492 0.0343 7 0.0057 0.1352 -0.0094 0.0015 8 2.5331 -0.1142 -0.4693 0.6125 9 0.8268 -0.2107 0.2815 0.0771 10 0.0254 1.6447 0.0692 0.2710 11 0.3912 0.3490 -0.0080 0.0285 12 -0.0517 0.4071 -0.0109 0.0178 13 0.0305 1.1151 -0.3418 0.1524 14 0.1159 -0.4442 0.2126 0.0288 15 -0.1134 -0.7875 -0.0415 0.0751 16 -0.1277 0.1886 -0.1582 0.0092 17 -0.0638 -0.5766 0.1063 0.0418 18 -0.2606 0.0574 0.0489 0.0089 19 -0.1656 0.6979 -0.1206 0.0643 20 -0.5701 -0.1586 -0.3457 0.0578 21 -0.2169 -0.0512 -0.2073 0.0117 22 -0.0524 -0.0184 0.0488 0.0007 23 0.2553 -0.0046 -0.3414 0.0248 24 0.1529 0.2356 0.0066 0.0109 25 0.3319 -0.0594 0.4371 0.0421 26 -0.0752 0.1632 0.4062 0.0273 27 0.1788 -0.5160 0.1425 0.0448 28 -0.1988 -0.4762 -0.1475 0.0406 29 -0.5093 0.0101 -0.0679 0.0375 30 0.0838 0.3968 0.1458 0.0268 31 -0.2292 0.0522 -0.0412 0.0083 32 0.0420 -0.7382 -0.1911 0.0856 33 0.2147 -0.4062 0.0846 0.0322 34 0.0774 0.4675 -0.5426 0.0769 35 0.0017 0.8794 0.0575 0.1152 36 1.0097 0.1593 0.4263 0.1831 37 -0.3935 -0.2079 -0.2233 0.0373 38 0.2955 -0.4280 0.0411 0.0412 39 -0.0790 0.1661 0.7477 0.0900 40 0.2679 0.0239 -0.2074 0.0176 41 -0.1140 -0.0953 -0.0553 0.0038 42 -0.2034 -0.1024 -0.2599 0.0184 43 -0.0124 0.0485 0.1244 0.0028 44 0.4682 0.0948 0.2830 0.0485 45 0.2906 -0.6496 -0.0228 0.0812 46 0.1144 -0.0179 -0.0931 0.0035 47 0.3287 0.1326 -0.7307 0.1063 48 0.0282 0.2543 -0.4355 0.0411 49 0.0103 -0.5741 -0.3821 0.0772 50 -0.5904 -0.5274 -1.3752 0.4100 51 0.1148 0.0514 0.0271 0.0027 52 0.2677 -0.0514 -0.0801 0.0133 53 -0.1639 -0.2607 0.0571 0.0164 54 0.2034 -0.2369 -0.2415 0.0260 55 0.0190 -0.0045 0.0229 0.0002 56 0.3371 0.0292 -0.2510 0.0303 57 0.1480 0.0067 -0.0858 0.0050 58 0.0123 -0.1324 -0.0130 0.0031 59 -0.1521 -0.1851 -0.0803 0.0111 60 0.0658 -0.3392 -0.0688 0.0216 61 -0.1301 -0.0910 -0.0318 0.0046 62 -0.0321 0.1632 -0.0053 0.0049 63 0.1600 -0.1232 -0.0415 0.0075 64 -0.1530 0.0848 -0.1444 0.0091 65 -0.0467 0.1712 0.0957 0.0072 66 -0.4926 0.1004 0.0377 0.0451 67 0.1055 -0.0838 -0.0680 0.0041 68 -0.1016 0.1160 0.0265 0.0044 69 0.0041 0.2051 -0.0167 0.0076 70 0.0216 -0.0108 -0.0863 0.0015 71 0.0236 -0.3359 -0.0434 0.0209 72 -0.1725 0.1791 0.0658 0.0120 73 0.2338 0.6415 -0.0894 0.0865 74 -0.0199 0.1752 -0.0371 0.0059 75 0.2154 -0.4112 0.1800 0.0454 76 0.0113 0.5355 -0.0321 0.0528 77 -0.0359 0.1879 0.0306 0.0069 78 0.3055 0.0746 -0.2006 0.0260 79 -0.3485 -0.0090 -0.1528 0.0271 80 0.3098 -0.1633 0.0860 0.0243 81 -0.0239 0.1176 -0.1025 0.0047 82 0.0234 0.0532 0.0144 0.0007 83 0.0100 -0.0006 0.0139 0.0001 84 -0.0149 -0.1045 -0.0476 0.0025 85 0.0634 -0.2256 -0.0170 0.0105 86 0.0099 -0.4996 -0.0773 0.0487 87 -0.0469 0.2342 -0.1032 0.0129 88 0.0216 0.0981 -0.0918 0.0035 89 0.0690 -0.1322 -0.0238 0.0044 90 -0.0080 0.2599 0.0409 0.0132 91 -0.0320 0.2406 0.1163 0.0139 92 -0.2035 0.0529 0.0223 0.0086 93 0.2448 -0.0263 -0.0540 0.0124 94 -0.2162 -0.0714 0.0309 0.0103 95 0.0921 -0.1059 -0.0397 0.0041 96 -0.4205 -0.0853 0.1914 0.0431 97 -0.2054 0.0487 0.0961 0.0106 98 0.1673 -0.1455 -0.0692 0.0106 99 -0.1012 0.0140 0.0063 0.0021 100 -0.3265 0.0587 0.0055 0.0216 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0020 0.0157 -0.0003 0.0026 2 0.0085 0.0011 0.0024 0.0008 3 -0.0046 0.0086 -0.0030 0.0007 4 0.0003 0.0332 0.0014 0.0075 5 0.0033 0.0841 -0.0011 0.0441 6 0.0679 0.0014 -0.0060 0.0256 7 -0.0011 -0.0019 0.0003 0.0000 8 -0.2356 0.0113 0.0357 0.2746 9 -0.0737 0.0172 0.0245 0.0294 10 -0.0028 -0.1548 0.0010 0.1066 11 -0.0139 -0.0323 -0.0022 0.0053 12 -0.0132 -0.0368 0.0032 0.0065 13 -0.0025 -0.0622 0.0306 0.0191 14 -0.0095 0.0327 -0.0172 0.0058 15 0.0149 0.0887 0.0012 0.0304 16 -0.0001 -0.0349 0.0130 0.0051 17 -0.0184 0.0584 -0.0056 0.0140 18 0.0094 -0.0075 -0.0013 0.0005 19 0.0020 -0.0494 0.0089 0.0092 20 0.0343 0.0133 0.0273 0.0076 21 0.0156 0.0051 0.0512 0.0101 22 0.0101 0.0002 -0.0103 0.0007 23 -0.0301 0.0044 0.0293 0.0058 24 -0.0129 -0.0249 0.0007 0.0025 25 -0.0293 0.0100 -0.0529 0.0121 26 0.0082 -0.0102 -0.0399 0.0057 27 -0.0242 0.0463 -0.0303 0.0115 28 0.0240 0.0389 0.0199 0.0078 29 0.0663 0.0014 -0.0025 0.0137 30 -0.0151 -0.0711 -0.0186 0.0173 31 0.0367 0.0056 0.0117 0.0046 32 -0.0061 0.0908 0.0231 0.0267 33 -0.0243 0.0390 -0.0012 0.0064 34 -0.0092 -0.0591 0.0715 0.0261 35 0.0034 -0.1103 -0.0063 0.0366 36 -0.1460 -0.0065 -0.0600 0.0743 37 0.0575 0.0277 0.0167 0.0129 38 -0.0413 0.0492 0.0137 0.0126 39 0.0286 -0.0225 -0.0783 0.0218 40 -0.0291 -0.0126 0.0377 0.0071 41 0.0067 -0.0007 -0.0033 0.0002 42 0.0253 0.0099 0.0158 0.0029 43 -0.0075 -0.0044 -0.0127 0.0007 44 -0.0616 -0.0105 -0.0104 0.0113 45 -0.0266 0.0898 0.0142 0.0249 46 0.0049 0.0001 0.0097 0.0003 47 -0.0431 -0.0277 0.1073 0.0390 48 0.0316 -0.0405 0.0477 0.0135 49 0.0148 0.0715 0.0524 0.0221 50 0.0686 0.0595 0.1928 0.1240 51 -0.0186 -0.0024 -0.0022 0.0010 52 -0.0241 0.0090 0.0091 0.0020 53 0.0249 0.0398 -0.0084 0.0060 54 -0.0294 0.0386 0.0252 0.0080 55 -0.0023 0.0019 0.0030 0.0000 56 -0.0539 -0.0011 -0.0621 0.0176 57 -0.0236 0.0014 -0.0243 0.0030 58 -0.0023 0.0245 -0.0154 0.0022 59 0.0276 0.0174 0.0276 0.0047 60 -0.0176 0.0460 -0.0295 0.0084 61 0.0229 0.0256 0.0193 0.0040 62 0.0080 -0.0002 0.0043 0.0002 63 -0.0249 0.0084 -0.0194 0.0027 64 0.0354 -0.0085 0.0143 0.0039 65 0.0017 0.0005 -0.0176 0.0008 66 0.0697 -0.0231 -0.0099 0.0138 67 -0.0146 0.0033 0.0073 0.0007 68 0.0190 0.0043 0.0031 0.0010 69 -0.0033 -0.0364 0.0008 0.0033 70 -0.0060 0.0114 0.0122 0.0008 71 -0.0090 0.0356 0.0031 0.0033 72 0.0366 -0.0297 -0.0133 0.0059 73 -0.0407 -0.0871 0.0137 0.0230 74 0.0104 -0.0386 0.0076 0.0040 75 0.0089 0.0529 -0.0324 0.0095 76 0.0236 -0.0774 0.0067 0.0160 77 0.0096 -0.0259 -0.0118 0.0022 78 -0.0423 -0.0158 0.0402 0.0087 79 0.0488 0.0039 0.0325 0.0082 80 -0.0481 0.0267 -0.0133 0.0076 81 -0.0071 -0.0179 0.0155 0.0014 82 0.0238 -0.0137 0.0661 0.0121 83 -0.0255 0.0220 -0.0283 0.0045 84 -0.0057 -0.0360 0.0050 0.0032 85 -0.0187 0.0168 -0.0907 0.0207 86 0.0058 0.0499 0.0390 0.0094 87 0.0191 -0.0320 0.0103 0.0035 88 0.0006 -0.0228 0.0092 0.0014 89 -0.0138 0.0083 0.0163 0.0012 90 -0.0099 -0.0522 -0.0241 0.0079 91 0.0260 -0.0361 -0.0153 0.0051 92 0.0442 -0.0087 0.0060 0.0047 93 -0.0368 -0.0018 -0.0032 0.0031 94 0.0637 0.0176 -0.0393 0.0135 95 -0.0191 0.0175 0.0227 0.0027 96 0.0995 0.0030 -0.0359 0.0255 97 0.0078 -0.0113 0.0013 0.0004 98 -0.0012 0.0207 0.0106 0.0012 99 0.0557 -0.0044 -0.0080 0.0072 100 0.0311 -0.0025 -0.0576 0.0097 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 1.9167 0.2771 -0.3199 2 0.2433 -1.9493 -0.0995 3 0.0939 0.0580 0.6011 4 0.3994 -0.0840 2.5448 5 0.2822 -0.0295 1.8217 6 -0.0369 0.2452 0.0420 7 -0.5268 -0.0075 0.0225 8 0.0195 0.5229 -0.0440 9 0.0323 0.1930 -0.0207 10 -0.0962 0.0137 0.4296 11 0.0648 -0.0213 0.5576 12 0.1308 0.0582 0.7713 13 0.1454 0.0063 0.0408 14 -0.6583 0.0526 0.0775 15 -0.0032 -0.0083 0.3853 16 -0.0952 0.0368 -0.3303 17 0.0522 0.0808 0.0688 18 0.0034 0.0498 0.0437 19 0.0238 0.1321 0.2175 20 -0.0038 0.2788 -0.0979 21 0.0081 -0.2930 0.0653 22 0.0076 0.0102 -0.0029 23 0.0480 0.1924 0.0743 24 0.0681 0.0954 0.1058 25 0.1348 0.2168 -0.1433 26 0.4769 -0.1187 -0.0420 27 0.0709 0.0504 -0.0734 28 -0.0951 -0.0563 -0.3731 29 0.0265 -0.0896 0.1103 30 0.1006 0.0261 0.0837 31 -0.1534 -0.1352 -0.0493 32 -0.2249 0.0402 0.2342 33 0.2037 -0.0218 0.0991 34 -0.0052 0.0053 -0.1049 35 -0.2343 -0.0353 -0.1171 36 -0.0526 0.2757 0.0291 37 -0.0083 -0.0658 0.3531 38 0.0363 0.0061 0.4075 39 0.1285 0.0204 -0.1268 40 -0.0156 -0.1055 -0.4057 41 -0.0176 0.1160 -0.4636 42 -0.0151 -0.2931 0.0009 43 0.0326 0.0387 0.0481 44 0.0419 -0.3442 -0.1115 45 -0.1302 0.0173 0.5944 46 -0.0204 -0.1919 -0.0378 47 0.0007 0.2172 -0.3428 48 -0.0358 -0.2105 -0.3276 49 -0.1926 -0.1357 0.5584 50 -0.3712 0.0054 0.1435 51 -0.4775 0.0556 0.0706 52 0.0398 -0.0014 0.0610 53 0.0580 -0.0425 0.3349 54 -0.1161 0.0534 0.2248 55 -0.0014 0.0326 0.0057 56 0.0071 0.0987 0.0274 57 -0.0069 -0.0648 0.1438 58 -0.0341 -0.0288 -0.1296 59 -0.0167 -0.3566 -0.0544 60 -0.0998 0.4388 0.1418 61 -0.0746 -0.1100 0.1278 62 -0.0383 -0.0273 0.0863 63 0.0246 0.0933 -0.0534 64 -0.0143 -0.1274 -0.0454 65 0.0100 0.2873 -0.1734 66 0.1153 0.7856 -0.0226 67 0.0249 -0.2098 0.0049 68 -0.0731 0.0043 -0.0357 69 -0.1279 0.0135 0.0318 70 0.0033 -0.0279 -0.1311 71 0.2029 0.0901 0.2028 72 0.1891 -0.0779 -0.2764 73 0.4767 0.0713 -0.2816 74 0.7666 -0.0785 0.0269 75 -0.4272 -0.2364 0.0727 76 0.4282 -0.1727 0.1191 77 0.2382 -0.0411 -0.3469 78 0.2064 0.0735 -0.1411 79 -0.1119 -0.1110 -0.0467 80 -0.2030 0.0821 0.1089 81 0.0157 -0.2233 -0.0592 82 -0.0039 0.6175 0.0592 83 -0.0705 -0.0519 -0.0892 84 0.1148 -0.0765 0.2570 85 -0.0872 -0.3109 0.0208 86 -0.0674 0.1415 0.1029 87 0.1374 -0.1043 -0.0942 88 0.1349 0.1973 0.1637 89 -0.2314 0.2532 -0.0987 90 -0.0509 -0.1885 0.3224 91 0.1649 -0.0497 -0.0974 92 0.0229 -0.1485 0.0262 93 -0.0249 0.4340 0.0323 94 -0.1139 0.2389 -0.0018 95 0.0586 0.0490 -0.1808 96 0.0477 -0.4127 -0.0142 97 -0.0814 -0.1004 -0.0707 98 -0.1478 -0.1292 -0.1433 99 0.1062 -0.1617 0.1138 100 -0.0616 0.1194 -0.0555 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0037 0.0044 0.0001 2.5350 2 0.0021 -0.0021 -0.0002 -1.1352 3 -0.0004 0.0005 -0.0018 -4.1562 4 0.0001 -0.0028 0.0036 2.2508 5 0.0009 -0.0025 -0.0020 -7.6885 6 -0.0025 0.0003 -0.0003 -4.7038 7 0.0006 0.0000 0.0000 1.0935 8 -0.0046 0.0059 -0.0016 -0.4409 9 -0.0024 0.0033 -0.0005 0.7134 10 0.0003 -0.0021 0.0004 -2.2755 11 -0.0009 0.0007 -0.0012 -2.1399 12 -0.0017 -0.0021 0.0025 -2.0527 13 -0.0004 -0.0004 0.0012 0.6951 14 0.0063 0.0017 -0.0013 9.2887 15 0.0000 -0.0007 0.0004 -0.4461 16 0.0000 -0.0013 -0.0043 -7.3136 17 -0.0010 0.0047 -0.0004 4.4167 18 0.0000 -0.0004 -0.0001 -0.5203 19 0.0000 -0.0065 0.0019 -5.8749 20 -0.0001 0.0037 -0.0027 1.1428 21 0.0001 -0.0015 0.0033 2.4497 22 0.0001 0.0000 0.0000 0.1298 23 -0.0014 0.0008 0.0022 1.8179 24 -0.0009 -0.0024 0.0001 -3.6378 25 -0.0039 0.0022 0.0076 6.6040 26 0.0039 0.0012 0.0017 7.7010 27 -0.0017 0.0023 0.0022 3.1795 28 -0.0023 -0.0022 -0.0074 -13.2436 29 0.0018 -0.0001 -0.0003 1.5056 30 -0.0015 -0.0019 -0.0016 -5.3549 31 -0.0056 -0.0008 -0.0006 -7.4606 32 0.0014 0.0036 0.0054 11.1692 33 -0.0050 -0.0009 -0.0001 -6.2995 34 0.0000 -0.0003 -0.0075 -8.2384 35 -0.0008 0.0039 0.0007 4.0524 36 0.0077 -0.0018 -0.0017 4.3709 37 -0.0005 -0.0018 0.0059 3.7576 38 -0.0015 0.0003 0.0056 4.5344 39 0.0037 -0.0005 0.0099 13.6033 40 0.0005 0.0013 -0.0153 -13.8773 41 -0.0001 -0.0001 0.0015 1.3818 42 -0.0004 -0.0029 0.0000 -3.3481 43 -0.0002 -0.0002 -0.0006 -1.0258 44 -0.0026 0.0036 0.0012 2.1794 45 0.0035 0.0016 0.0084 13.2006 46 -0.0001 0.0000 -0.0004 -0.4804 47 0.0000 -0.0060 -0.0368 -41.7931 48 -0.0011 0.0085 -0.0156 -8.0051 49 -0.0029 -0.0097 0.0293 16.1898 50 -0.0255 0.0003 0.0277 2.4443 51 0.0089 -0.0001 -0.0002 8.2463 52 -0.0010 0.0000 0.0006 -0.3973 53 0.0014 -0.0017 -0.0028 -2.8821 54 0.0034 0.0021 0.0057 10.4707 55 0.0000 0.0001 0.0000 0.0775 56 -0.0004 -0.0001 -0.0017 -2.0194 57 0.0002 -0.0001 -0.0035 -3.1531 58 0.0001 -0.0007 0.0020 1.2561 59 -0.0005 -0.0062 -0.0015 -7.3872 60 0.0018 0.0202 -0.0042 16.0111 61 -0.0017 -0.0028 0.0025 -1.8555 62 -0.0003 0.0000 0.0004 0.0624 63 -0.0006 0.0008 0.0010 1.0815 64 -0.0005 0.0011 -0.0007 -0.0680 65 0.0000 0.0001 0.0031 2.8455 66 0.0080 -0.0182 0.0002 -8.7734 67 -0.0004 -0.0007 0.0000 -0.8939 68 -0.0014 0.0000 -0.0001 -1.3001 69 0.0004 -0.0005 0.0000 -0.0336 70 0.0000 -0.0003 -0.0016 -1.6910 71 -0.0018 0.0032 0.0006 1.7400 72 0.0069 0.0023 0.0037 11.1445 73 -0.0194 -0.0062 -0.0039 -25.3903 74 0.0080 0.0030 0.0002 9.6419 75 -0.0038 -0.0125 -0.0024 -15.9942 76 0.0101 0.0134 0.0008 20.8276 77 0.0023 0.0011 0.0041 6.3325 78 -0.0087 -0.0012 -0.0057 -13.0848 79 -0.0055 -0.0004 -0.0015 -6.2257 80 0.0098 0.0022 -0.0014 8.8277 81 -0.0001 0.0040 -0.0009 2.4780 82 -0.0001 -0.0085 0.0039 -3.8630 83 0.0018 -0.0011 0.0025 2.6421 84 -0.0007 0.0028 0.0013 2.8062 85 0.0016 -0.0052 -0.0019 -4.5396 86 -0.0004 0.0071 0.0040 8.8109 87 0.0026 0.0033 -0.0010 4.1127 88 0.0001 -0.0045 0.0015 -2.4049 89 0.0032 0.0021 -0.0016 3.0312 90 0.0005 0.0098 -0.0078 2.1166 91 0.0043 0.0018 0.0015 6.1920 92 0.0010 0.0013 0.0002 2.0018 93 0.0009 -0.0008 -0.0001 0.0154 94 -0.0073 0.0042 0.0001 -2.4089 95 -0.0011 0.0009 -0.0041 -3.5248 96 0.0047 -0.0013 0.0005 3.2187 97 -0.0006 0.0011 -0.0001 0.3323 98 0.0002 -0.0027 -0.0015 -3.2222 99 0.0059 0.0007 -0.0009 4.5695 100 -0.0019 -0.0003 0.0032 0.7817 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0250 0.0137 -0.0022 3.1718 2 0.0118 -0.0317 0.0013 4.3763 3 -0.0003 -0.0042 -0.0757 18.9177 4 0.0014 0.0263 0.0454 -17.2338 5 -0.0222 0.0368 -0.0380 5.5118 6 0.0234 -0.0097 0.0063 -4.6959 7 -0.0030 -0.0010 -0.0002 0.9980 8 0.0494 -0.0597 0.0206 -2.4406 9 0.0267 -0.0407 -0.0058 4.6610 10 -0.0024 0.0226 0.0297 -11.7547 11 0.0254 -0.0074 -0.0045 -3.1677 12 -0.0068 0.0237 -0.0084 -1.9999 13 0.0044 0.0070 -0.0139 0.5926 14 -0.0763 -0.0234 0.0165 19.6065 15 0.0004 0.0066 -0.0160 2.1402 16 0.0122 0.0069 0.0522 -16.8164 17 -0.0033 -0.0466 0.0073 10.0424 18 -0.0009 0.0029 0.0021 -0.9701 19 -0.0039 0.0922 -0.0262 -14.6235 20 0.0022 -0.0442 0.0338 1.9373 21 -0.0017 0.0150 -0.0135 0.0660 22 -0.0004 -0.0002 -0.0001 0.1713 23 0.0123 -0.0009 -0.0254 3.3031 24 0.0104 0.0225 0.0007 -7.9191 25 0.0447 -0.0129 -0.0626 7.2596 26 -0.0359 -0.0194 -0.0170 17.0388 27 0.0127 -0.0260 -0.0105 5.6146 28 0.0189 0.0268 0.0550 -23.7473 29 -0.0135 -0.0009 -0.0075 5.1591 30 0.0084 0.0104 0.0122 -7.3075 31 0.0352 -0.0071 0.0020 -7.1028 32 -0.0094 -0.0296 -0.0447 19.7586 33 0.0437 0.0089 0.0084 -14.3784 34 -0.0004 0.0025 0.0569 -13.9039 35 -0.0004 -0.0310 -0.0067 8.9963 36 -0.0531 0.0439 0.0124 -0.7529 37 0.0033 0.0137 -0.0789 14.5950 38 0.0107 -0.0026 0.0168 -5.8672 39 -0.0102 0.0034 -0.0948 23.9362 40 -0.0042 -0.0025 0.0841 -18.2528 41 0.0020 -0.0111 0.0256 -3.9129 42 0.0031 0.0300 -0.0002 -7.7451 43 -0.0004 0.0019 0.0060 -1.7588 44 0.0196 -0.0326 -0.0315 10.5015 45 -0.0378 -0.0112 -0.0136 14.7584 46 -0.0023 0.0034 0.0035 -1.0920 47 0.0002 0.0288 0.2505 -65.8856 48 -0.0010 -0.0535 0.1427 -20.7783 49 -0.0020 0.0779 -0.2134 32.4026 50 0.2191 -0.0029 -0.1974 -4.4488 51 -0.0548 0.0029 0.0019 11.7950 52 0.0106 0.0001 -0.0049 -1.3750 53 -0.0095 0.0111 0.0191 -4.8805 54 -0.0236 -0.0126 -0.0543 21.3445 55 0.0000 -0.0001 0.0001 0.0099 56 0.0024 0.0029 -0.0069 0.3777 57 -0.0010 -0.0004 -0.0123 3.2549 58 -0.0004 0.0038 0.0017 -1.1969 59 0.0025 0.0660 0.0044 -17.1850 60 -0.0066 -0.1488 -0.0098 38.9294 61 0.0097 0.0100 -0.0041 -3.6871 62 0.0012 -0.0045 -0.0005 0.8687 63 0.0039 -0.0115 0.0022 1.2601 64 0.0022 -0.0108 0.0066 0.4843 65 -0.0005 0.0492 -0.0166 -7.5754 66 -0.0568 0.0789 -0.0009 -5.0024 67 0.0026 0.0176 -0.0003 -4.6838 68 0.0074 0.0005 -0.0009 -1.6454 69 -0.0005 0.0028 -0.0005 -0.4041 70 0.0001 0.0003 0.0113 -2.7567 71 0.0048 -0.0303 -0.0088 8.0823 72 -0.0326 -0.0140 -0.0182 15.2622 73 0.1114 0.0457 0.0252 -42.9811 74 -0.0153 -0.0138 -0.0010 7.0817 75 -0.0920 0.0972 0.0131 -4.3096 76 0.0048 -0.0925 -0.0038 21.5700 77 -0.0085 -0.0077 -0.0106 6.3410 78 0.0631 0.0055 0.0283 -22.8297 79 0.0390 0.0010 0.0071 -11.1063 80 -0.0629 -0.0134 0.0094 15.7724 81 -0.0004 -0.0263 0.0061 4.8479 82 -0.0001 0.0328 0.0009 -7.9163 83 -0.0007 0.0000 -0.0012 0.4528 84 -0.0017 0.0080 -0.0122 1.4018 85 -0.0055 0.0702 -0.0004 -15.1489 86 -0.0007 -0.0707 -0.0080 18.6988 87 -0.0064 -0.0244 0.0097 4.9900 88 0.0029 0.0194 -0.0150 -1.7058 89 -0.0160 -0.0335 0.0024 11.0950 90 0.0004 -0.0490 0.0132 8.3433 91 -0.0053 -0.0120 -0.0113 6.7319 92 -0.0047 -0.0079 0.0006 2.8110 93 -0.0061 -0.0114 -0.0017 4.5396 94 0.0246 -0.0171 -0.0001 -1.7718 95 0.0054 -0.0052 0.0072 -1.7397 96 -0.0201 0.0352 -0.0027 -2.9299 97 0.0167 -0.0049 -0.0068 -1.1851 98 -0.0247 0.0188 0.0099 -0.9368 99 -0.0108 -0.0023 0.0007 2.9005 100 0.0201 0.0070 -0.0003 -6.3213 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0008 0.0000 -0.0005 2 0.0004 0.0000 0.0000 -0.0003 3 0.0000 -0.0006 0.0004 0.0002 4 0.0000 -0.0104 0.0000 0.0069 5 -0.0003 -0.1051 0.0000 0.0702 6 -0.0430 -0.0001 -0.0009 0.0293 7 0.0000 -0.0003 0.0000 0.0002 8 -0.5968 -0.0013 -0.0167 0.4099 9 -0.0609 -0.0036 0.0069 0.0384 10 -0.0001 -0.2546 0.0001 0.1698 11 -0.0054 -0.0113 0.0000 0.0111 12 0.0007 -0.0150 0.0000 0.0095 13 -0.0001 -0.0693 -0.0105 0.0532 14 -0.0011 -0.0145 -0.0037 0.0129 15 -0.0017 -0.0698 0.0000 0.0477 16 0.0000 -0.0066 -0.0021 0.0058 17 0.0012 -0.0337 -0.0006 0.0221 18 -0.0024 -0.0004 -0.0001 0.0020 19 -0.0003 -0.0345 -0.0011 0.0239 20 -0.0196 -0.0021 -0.0095 0.0207 21 -0.0034 -0.0003 -0.0106 0.0095 22 -0.0005 0.0000 -0.0005 0.0007 23 -0.0077 0.0000 -0.0100 0.0118 24 -0.0020 -0.0059 0.0000 0.0052 25 -0.0097 -0.0006 -0.0231 0.0223 26 -0.0006 -0.0017 -0.0162 0.0123 27 -0.0043 -0.0239 -0.0043 0.0217 28 -0.0048 -0.0185 -0.0029 0.0175 29 -0.0337 0.0000 0.0002 0.0224 30 -0.0013 -0.0282 -0.0027 0.0214 31 -0.0084 0.0003 -0.0005 0.0057 32 -0.0003 -0.0670 -0.0044 0.0478 33 -0.0052 -0.0158 -0.0001 0.0141 34 -0.0007 -0.0276 -0.0388 0.0448 35 0.0000 -0.0970 -0.0004 0.0649 36 -0.1474 -0.0010 -0.0256 0.1160 37 -0.0226 -0.0058 -0.0037 0.0214 38 -0.0122 -0.0211 0.0006 0.0218 39 -0.0023 -0.0037 -0.0586 0.0430 40 -0.0078 -0.0003 -0.0078 0.0106 41 -0.0008 0.0001 0.0002 0.0003 42 -0.0051 -0.0010 -0.0041 0.0068 43 0.0001 -0.0002 -0.0016 0.0011 44 -0.0288 -0.0010 -0.0029 0.0218 45 -0.0077 -0.0584 -0.0003 0.0443 46 0.0006 0.0000 -0.0009 0.0002 47 -0.0142 -0.0037 -0.0784 0.0642 48 0.0009 -0.0103 -0.0208 0.0201 49 0.0002 -0.0410 -0.0200 0.0406 50 -0.0405 -0.0314 -0.2651 0.2247 51 -0.0021 -0.0001 -0.0001 0.0015 52 -0.0064 -0.0005 -0.0007 0.0051 53 -0.0041 -0.0104 -0.0005 0.0099 54 -0.0060 -0.0091 -0.0061 0.0141 55 0.0000 0.0000 0.0001 0.0000 56 -0.0182 0.0000 0.0156 0.0017 57 -0.0035 0.0000 0.0021 0.0009 58 0.0000 -0.0032 0.0002 0.0020 59 -0.0042 -0.0032 -0.0022 0.0064 60 -0.0012 -0.0156 0.0020 0.0098 61 -0.0030 -0.0023 -0.0006 0.0039 62 -0.0003 0.0000 0.0000 0.0002 63 -0.0040 -0.0010 0.0008 0.0028 64 -0.0054 -0.0007 -0.0021 0.0055 65 -0.0001 0.0001 -0.0017 0.0011 66 -0.0344 -0.0023 -0.0004 0.0247 67 -0.0015 -0.0003 -0.0005 0.0015 68 -0.0019 0.0005 0.0001 0.0009 69 0.0000 -0.0075 0.0000 0.0050 70 -0.0001 -0.0001 -0.0011 0.0009 71 -0.0002 -0.0120 -0.0001 0.0082 72 -0.0063 -0.0053 -0.0009 0.0083 73 -0.0095 -0.0559 -0.0012 0.0444 74 -0.0002 -0.0068 -0.0003 0.0048 75 0.0019 -0.0217 -0.0058 0.0171 76 0.0003 -0.0415 -0.0002 0.0276 77 -0.0003 -0.0049 -0.0004 0.0037 78 -0.0129 -0.0012 -0.0081 0.0148 79 -0.0170 0.0000 -0.0050 0.0147 80 -0.0149 -0.0044 -0.0011 0.0136 81 0.0002 -0.0021 -0.0016 0.0023 82 0.0006 -0.0007 0.0009 -0.0005 83 -0.0003 0.0000 -0.0004 0.0004 84 0.0001 0.0038 -0.0002 -0.0024 85 -0.0012 -0.0038 0.0015 0.0023 86 0.0001 -0.0249 -0.0030 0.0186 87 -0.0009 -0.0075 -0.0011 0.0063 88 0.0000 -0.0022 -0.0008 0.0020 89 -0.0010 -0.0011 -0.0004 0.0016 90 0.0001 -0.0136 -0.0010 0.0096 91 -0.0008 -0.0087 -0.0018 0.0075 92 -0.0090 -0.0005 0.0001 0.0062 93 -0.0090 0.0000 0.0002 0.0059 94 -0.0138 -0.0013 -0.0012 0.0108 95 -0.0018 -0.0018 -0.0009 0.0030 96 -0.0418 -0.0003 -0.0069 0.0326 97 -0.0016 -0.0006 0.0001 0.0014 98 -0.0002 -0.0030 -0.0007 0.0026 99 -0.0056 -0.0001 -0.0001 0.0038 100 -0.0102 -0.0001 -0.0003 0.0071 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 1.7418 eV 711.80 nm f=0.0001 70 -> 82 -0.10551 71 -> 81 -0.10611 71 -> 82 0.49524 75 -> 82 -0.17341 78 -> 82 0.30845 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -226.926694106 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 1.7548 eV 706.54 nm f=0.0001 60 -> 82 0.13868 69 -> 82 0.25611 71 -> 85 -0.11360 72 -> 82 -0.12716 74 -> 82 0.33001 75 -> 82 0.27502 76 -> 82 0.29494 Excited State 3: Singlet-A 2.6451 eV 468.72 nm f=0.0014 72 -> 81 -0.13235 72 -> 82 0.58162 72 -> 85 0.12252 79 -> 82 -0.23976 Excited State 4: Singlet-A 2.6801 eV 462.61 nm f=0.0065 72 -> 82 -0.12488 72 -> 83 -0.22001 72 -> 84 0.17966 72 -> 85 0.48386 79 -> 80 0.21432 79 -> 85 -0.16244 Excited State 5: Singlet-A 2.9130 eV 425.63 nm f=0.1120 72 -> 85 -0.17932 78 -> 81 0.22959 79 -> 80 0.59560 Excited State 6: Singlet-A 3.2960 eV 376.17 nm f=0.0343 71 -> 83 -0.16211 71 -> 84 0.12147 71 -> 85 0.36274 74 -> 85 0.12681 78 -> 80 -0.18783 78 -> 83 -0.20767 78 -> 84 0.14955 78 -> 85 0.33055 79 -> 81 -0.10043 Excited State 7: Singlet-A 3.4222 eV 362.29 nm f=0.0015 60 -> 85 0.10246 69 -> 85 0.20170 71 -> 82 0.10172 72 -> 85 -0.14373 74 -> 83 -0.11423 74 -> 85 0.25474 75 -> 83 -0.12153 75 -> 85 0.26218 76 -> 83 -0.14247 76 -> 84 0.10690 76 -> 85 0.29386 78 -> 82 0.13304 Excited State 8: Singlet-A 3.7592 eV 329.82 nm f=0.6125 71 -> 85 0.12250 78 -> 80 0.39790 78 -> 83 0.10392 78 -> 85 0.19196 79 -> 81 0.45347 Excited State 9: Singlet-A 3.8999 eV 317.91 nm f=0.0771 72 -> 82 0.22319 78 -> 80 0.12514 79 -> 82 0.63727 Excited State 10: Singlet-A 4.0813 eV 303.78 nm f=0.2710 76 -> 80 -0.20102 78 -> 81 0.34300 79 -> 80 -0.10923 79 -> 83 0.44373 79 -> 84 -0.28702 Excited State 11: Singlet-A 4.2338 eV 292.84 nm f=0.0285 78 -> 80 0.44775 78 -> 81 0.12450 78 -> 83 -0.16975 78 -> 84 0.10509 79 -> 81 -0.33974 79 -> 85 0.28536 Excited State 12: Singlet-A 4.3007 eV 288.29 nm f=0.0178 72 -> 85 0.13288 78 -> 80 -0.25138 78 -> 81 0.22153 78 -> 83 0.10458 79 -> 81 0.16993 79 -> 83 -0.15866 79 -> 84 0.11716 79 -> 85 0.49396 Excited State 13: Singlet-A 4.5709 eV 271.25 nm f=0.1524 71 -> 82 -0.13225 77 -> 83 0.36215 77 -> 84 0.46923 78 -> 82 0.28183 Excited State 14: Singlet-A 4.5933 eV 269.93 nm f=0.0288 71 -> 82 -0.26362 77 -> 83 -0.18722 77 -> 84 -0.26092 78 -> 81 -0.13144 78 -> 82 0.51152 Excited State 15: Singlet-A 4.8274 eV 256.83 nm f=0.0751 76 -> 80 0.48850 77 -> 80 0.42404 78 -> 81 0.11437 79 -> 80 -0.12069 Excited State 16: Singlet-A 4.8958 eV 253.25 nm f=0.0092 76 -> 80 -0.29096 77 -> 80 0.43962 78 -> 81 -0.15763 78 -> 83 0.13554 79 -> 80 0.12304 79 -> 83 0.22314 79 -> 84 0.28386 Excited State 17: Singlet-A 4.9040 eV 252.82 nm f=0.0418 76 -> 80 0.26820 77 -> 80 -0.27409 77 -> 82 0.21273 79 -> 83 0.37666 79 -> 84 0.33173 Excited State 18: Singlet-A 4.9302 eV 251.48 nm f=0.0089 76 -> 82 -0.14205 77 -> 80 0.14200 77 -> 81 -0.17612 77 -> 82 0.59908 77 -> 84 -0.11427 79 -> 83 -0.11270 79 -> 84 -0.12094 Excited State 19: Singlet-A 4.9640 eV 249.77 nm f=0.0643 78 -> 81 0.36553 78 -> 82 0.10647 78 -> 83 0.14594 79 -> 80 -0.16129 79 -> 81 -0.10624 79 -> 83 -0.14731 79 -> 84 0.33543 79 -> 85 -0.32042 Excited State 20: Singlet-A 5.0237 eV 246.80 nm f=0.0578 71 -> 85 0.18975 76 -> 81 -0.17163 77 -> 80 -0.10280 78 -> 83 0.40085 78 -> 84 -0.29292 79 -> 81 -0.25690 79 -> 84 -0.17842 Excited State 21: Singlet-A 5.1712 eV 239.76 nm f=0.0117 71 -> 83 0.13337 71 -> 85 -0.25110 76 -> 81 -0.18283 76 -> 82 -0.10758 78 -> 85 0.52544 79 -> 81 -0.15085 Excited State 22: Singlet-A 5.3496 eV 231.76 nm f=0.0007 78 -> 83 0.36640 78 -> 84 0.55226 79 -> 83 -0.10137 79 -> 84 -0.14234 Excited State 23: Singlet-A 5.5674 eV 222.70 nm f=0.0248 73 -> 82 0.17007 74 -> 82 -0.17083 75 -> 82 -0.16941 76 -> 81 -0.36711 76 -> 82 0.39655 77 -> 81 -0.23649 Excited State 24: Singlet-A 5.6161 eV 220.76 nm f=0.0109 73 -> 80 -0.11636 74 -> 81 0.10215 76 -> 82 0.25054 76 -> 83 -0.10856 77 -> 81 0.53287 77 -> 82 0.20372 Excited State 25: Singlet-A 5.6459 eV 219.60 nm f=0.0421 75 -> 81 0.11315 76 -> 81 0.36676 76 -> 82 0.25569 76 -> 83 0.11810 76 -> 84 -0.10191 77 -> 81 -0.17607 77 -> 83 -0.13302 77 -> 85 0.13496 77 -> 86 0.17501 78 -> 83 0.11806 78 -> 84 -0.10046 78 -> 85 0.15883 Excited State 26: Singlet-A 5.6519 eV 219.37 nm f=0.0273 73 -> 83 0.13164 73 -> 84 0.18916 74 -> 84 -0.13251 75 -> 84 -0.13476 76 -> 81 -0.11624 76 -> 82 -0.12230 77 -> 86 0.54856 Excited State 27: Singlet-A 5.7406 eV 215.98 nm f=0.0448 76 -> 85 0.24878 77 -> 83 0.36856 77 -> 84 -0.29293 77 -> 85 -0.34842 77 -> 86 0.10812 79 -> 87 -0.11206 Excited State 28: Singlet-A 5.7576 eV 215.34 nm f=0.0406 73 -> 80 0.16064 74 -> 80 0.22065 75 -> 80 0.22828 76 -> 81 -0.11681 76 -> 83 0.32830 76 -> 84 -0.19401 76 -> 85 0.15373 77 -> 81 0.21993 78 -> 81 0.11026 79 -> 87 0.16549 Excited State 29: Singlet-A 5.8023 eV 213.68 nm f=0.0375 76 -> 81 0.13747 76 -> 87 0.13400 76 -> 89 0.13333 78 -> 88 -0.10827 79 -> 87 0.47947 79 -> 89 0.14467 79 -> 90 0.23100 Excited State 30: Singlet-A 5.8985 eV 210.20 nm f=0.0268 69 -> 80 0.10670 72 -> 80 0.10531 73 -> 80 -0.15795 74 -> 80 0.30692 75 -> 80 0.37471 76 -> 83 -0.21113 76 -> 84 0.13790 76 -> 85 0.15435 77 -> 83 -0.10259 79 -> 88 -0.12470 Excited State 31: Singlet-A 5.9837 eV 207.20 nm f=0.0083 70 -> 81 -0.11152 72 -> 80 0.18332 73 -> 80 -0.22146 73 -> 81 -0.12692 74 -> 80 0.23403 75 -> 81 -0.14739 76 -> 83 0.12140 76 -> 85 -0.13104 77 -> 83 0.18581 77 -> 84 -0.13035 77 -> 85 0.14766 79 -> 89 0.14948 79 -> 90 0.14389 Excited State 32: Singlet-A 5.9903 eV 206.98 nm f=0.0856 73 -> 80 -0.13376 78 -> 87 -0.19915 78 -> 89 0.22160 78 -> 90 -0.15935 78 -> 91 -0.11953 78 -> 92 -0.17221 79 -> 88 0.28083 79 -> 89 -0.24879 79 -> 92 0.27657 Excited State 33: Singlet-A 6.0267 eV 205.73 nm f=0.0322 72 -> 80 -0.11699 73 -> 80 0.10772 76 -> 85 0.14757 76 -> 91 -0.11160 77 -> 83 -0.13910 78 -> 88 0.19848 78 -> 91 0.18189 78 -> 92 -0.19018 79 -> 87 -0.19606 79 -> 88 0.12989 79 -> 89 0.16223 79 -> 90 0.26660 79 -> 91 0.16716 Excited State 34: Singlet-A 6.0459 eV 205.07 nm f=0.0769 76 -> 87 -0.11208 76 -> 90 -0.11668 78 -> 87 0.10074 78 -> 88 -0.25986 78 -> 91 0.17360 78 -> 92 -0.23072 79 -> 88 -0.23734 79 -> 89 -0.24714 79 -> 90 0.10622 79 -> 91 0.27001 Excited State 35: Singlet-A 6.0524 eV 204.85 nm f=0.1152 76 -> 92 -0.12182 78 -> 87 0.10681 78 -> 89 -0.20976 78 -> 90 -0.19499 78 -> 91 -0.23961 78 -> 92 -0.15646 79 -> 88 -0.21249 79 -> 89 0.16965 79 -> 91 -0.16902 79 -> 92 0.33280 Excited State 36: Singlet-A 6.0928 eV 203.49 nm f=0.1831 70 -> 80 0.13981 72 -> 80 0.13764 73 -> 81 0.23799 74 -> 80 -0.25004 74 -> 84 0.10150 75 -> 80 0.25416 75 -> 85 0.10131 76 -> 81 -0.12627 76 -> 83 0.13786 76 -> 85 -0.15799 77 -> 85 -0.14836 78 -> 88 0.13233 79 -> 87 -0.13091 79 -> 90 0.13698 Excited State 37: Singlet-A 6.1364 eV 202.05 nm f=0.0373 72 -> 80 0.45255 73 -> 80 0.14692 74 -> 80 0.11974 74 -> 81 -0.14041 75 -> 80 -0.12476 76 -> 85 -0.10569 77 -> 83 -0.15048 77 -> 84 0.10132 77 -> 85 -0.31758 Excited State 38: Singlet-A 6.1837 eV 200.50 nm f=0.0412 71 -> 80 -0.13766 72 -> 80 0.36351 73 -> 80 0.15180 74 -> 80 -0.14159 75 -> 81 0.17658 77 -> 83 0.16014 77 -> 84 -0.11637 77 -> 85 0.35355 Excited State 39: Singlet-A 6.1968 eV 200.08 nm f=0.0900 75 -> 83 0.10922 76 -> 83 0.34988 76 -> 84 0.44758 77 -> 86 0.14813 79 -> 90 -0.14088 79 -> 91 0.10219 Excited State 40: Singlet-A 6.2418 eV 198.64 nm f=0.0176 70 -> 80 -0.13906 71 -> 80 -0.16619 73 -> 80 -0.11236 74 -> 81 0.10464 76 -> 83 0.14043 76 -> 85 0.16587 76 -> 90 0.16519 77 -> 83 -0.11598 77 -> 85 -0.14063 78 -> 88 -0.14839 79 -> 87 -0.13078 79 -> 89 -0.17125 79 -> 90 0.28089 79 -> 91 -0.19357 Excited State 41: Singlet-A 6.2491 eV 198.40 nm f=0.0038 72 -> 80 0.14615 73 -> 80 -0.13460 74 -> 80 -0.14760 74 -> 81 0.10722 75 -> 80 -0.12589 76 -> 84 -0.30084 76 -> 85 0.30721 78 -> 89 -0.13986 79 -> 89 0.13086 79 -> 90 -0.14778 79 -> 91 0.10836 Excited State 42: Singlet-A 6.2837 eV 197.31 nm f=0.0184 67 -> 80 0.22852 70 -> 80 0.31184 71 -> 80 0.31906 75 -> 80 -0.11055 76 -> 84 0.10417 76 -> 90 0.10213 79 -> 90 0.15103 79 -> 91 -0.12482 Excited State 43: Singlet-A 6.3962 eV 193.84 nm f=0.0028 78 -> 86 -0.17873 79 -> 86 0.67214 Excited State 44: Singlet-A 6.4171 eV 193.21 nm f=0.0485 64 -> 80 -0.12463 66 -> 80 0.19958 67 -> 80 0.18420 68 -> 81 0.22867 69 -> 81 0.10702 70 -> 83 -0.16753 70 -> 84 0.10828 71 -> 80 0.11633 72 -> 81 0.12436 73 -> 81 -0.21954 74 -> 80 -0.14214 74 -> 81 0.19949 75 -> 80 0.17324 75 -> 81 0.15307 Excited State 45: Singlet-A 6.5354 eV 189.71 nm f=0.0812 66 -> 81 0.10470 68 -> 80 0.14186 70 -> 80 -0.14682 71 -> 80 0.21472 71 -> 82 -0.10632 73 -> 80 -0.14389 73 -> 82 0.14879 74 -> 81 -0.23177 74 -> 82 0.18038 75 -> 81 0.28904 75 -> 82 -0.21210 75 -> 83 0.13049 Excited State 46: Singlet-A 6.5586 eV 189.04 nm f=0.0035 73 -> 82 0.18830 77 -> 93 -0.44109 77 -> 95 0.47321 Excited State 47: Singlet-A 6.5753 eV 188.56 nm f=0.1063 67 -> 80 -0.18091 68 -> 80 -0.12128 70 -> 80 -0.17671 71 -> 80 0.34951 73 -> 82 0.10488 73 -> 83 0.13274 73 -> 84 0.12959 74 -> 81 0.15797 74 -> 83 -0.23324 75 -> 84 -0.11232 77 -> 86 -0.13967 Excited State 48: Singlet-A 6.5840 eV 188.31 nm f=0.0411 69 -> 82 0.12354 70 -> 80 0.11475 71 -> 80 -0.17449 73 -> 81 -0.12986 73 -> 82 0.43375 74 -> 82 0.18166 75 -> 81 -0.13218 75 -> 82 -0.18122 75 -> 83 -0.11446 76 -> 82 -0.12725 77 -> 93 0.13751 Excited State 49: Singlet-A 6.6250 eV 187.15 nm f=0.0772 68 -> 80 0.11696 71 -> 82 0.15559 73 -> 82 0.24393 74 -> 82 -0.33317 75 -> 82 0.33739 75 -> 84 -0.10543 77 -> 93 0.12795 Excited State 50: Singlet-A 6.6456 eV 186.57 nm f=0.4100 71 -> 80 -0.15141 73 -> 82 -0.19919 73 -> 83 0.19090 73 -> 84 0.29097 74 -> 84 -0.21987 75 -> 83 -0.14821 75 -> 84 -0.14786 76 -> 84 0.12027 77 -> 86 -0.24924 Excited State 51: Singlet-A 6.6900 eV 185.33 nm f=0.0027 61 -> 80 0.15019 68 -> 83 0.13166 69 -> 80 0.13246 70 -> 81 -0.25129 71 -> 80 0.10719 72 -> 83 0.14154 72 -> 85 0.11122 73 -> 80 0.35266 73 -> 83 -0.18892 73 -> 84 0.13253 73 -> 85 -0.10507 Excited State 52: Singlet-A 6.7205 eV 184.49 nm f=0.0133 66 -> 80 -0.11998 68 -> 81 -0.13275 72 -> 81 0.58148 72 -> 82 0.11787 73 -> 81 0.10407 Excited State 53: Singlet-A 6.8103 eV 182.06 nm f=0.0164 68 -> 80 -0.10039 72 -> 81 0.10886 74 -> 81 -0.16010 75 -> 80 0.14628 75 -> 81 -0.22477 78 -> 87 0.42487 78 -> 89 0.21620 Excited State 54: Singlet-A 6.8190 eV 181.82 nm f=0.0260 72 -> 81 -0.14784 74 -> 80 0.18011 74 -> 81 0.32954 75 -> 80 -0.12327 75 -> 81 0.25547 75 -> 85 0.11748 78 -> 87 0.31603 78 -> 88 0.10861 78 -> 89 0.13209 Excited State 55: Singlet-A 6.8680 eV 180.52 nm f=0.0002 78 -> 86 0.66322 79 -> 86 0.17929 Excited State 56: Singlet-A 6.9677 eV 177.94 nm f=0.0303 71 -> 81 -0.13496 71 -> 85 0.14801 74 -> 83 0.19131 74 -> 84 -0.15317 74 -> 85 -0.28459 75 -> 83 -0.14573 75 -> 85 0.33599 77 -> 93 -0.14909 77 -> 95 -0.15252 78 -> 98 -0.10120 79 -> 97 0.13731 Excited State 57: Singlet-A 6.9707 eV 177.87 nm f=0.0050 74 -> 85 -0.11607 75 -> 85 0.11488 77 -> 93 0.42529 77 -> 94 0.13566 77 -> 95 0.43811 Excited State 58: Singlet-A 7.0039 eV 177.02 nm f=0.0031 66 -> 81 0.18133 68 -> 80 0.21503 69 -> 80 0.11613 71 -> 81 0.33457 72 -> 83 -0.18653 72 -> 84 0.10871 72 -> 85 -0.10157 73 -> 80 0.14988 74 -> 85 -0.13465 75 -> 83 -0.12046 75 -> 84 0.10253 78 -> 87 0.18243 78 -> 89 0.10585 Excited State 59: Singlet-A 7.0820 eV 175.07 nm f=0.0111 64 -> 80 -0.11708 65 -> 81 -0.10589 66 -> 80 -0.21716 68 -> 81 -0.15114 73 -> 81 -0.15101 73 -> 83 -0.15026 73 -> 85 0.26541 74 -> 80 -0.10156 75 -> 83 -0.18880 75 -> 84 0.11590 78 -> 97 0.11637 79 -> 96 0.18176 Excited State 60: Singlet-A 7.1055 eV 174.49 nm f=0.0216 64 -> 80 0.12206 66 -> 80 0.16719 68 -> 80 -0.10426 71 -> 81 0.21686 73 -> 83 -0.15134 73 -> 84 0.13562 73 -> 85 0.20054 75 -> 83 0.10260 75 -> 85 0.17474 78 -> 97 0.15147 79 -> 88 -0.13082 79 -> 96 0.19701 Excited State 61: Singlet-A 7.1142 eV 174.28 nm f=0.0046 66 -> 80 -0.10663 66 -> 81 -0.10905 68 -> 80 -0.10112 71 -> 81 0.38385 72 -> 83 0.12229 73 -> 85 -0.12467 74 -> 81 0.10137 74 -> 83 0.17675 74 -> 84 -0.11730 74 -> 85 0.11145 78 -> 87 -0.10663 78 -> 89 0.10676 79 -> 88 -0.14738 79 -> 96 -0.11739 Excited State 62: Singlet-A 7.1606 eV 173.15 nm f=0.0049 76 -> 96 0.16961 78 -> 87 -0.13391 78 -> 90 0.14334 78 -> 91 -0.13642 78 -> 97 -0.22810 79 -> 94 -0.11498 79 -> 96 0.26187 79 -> 98 0.38100 79 ->102 0.10114 Excited State 63: Singlet-A 7.1638 eV 173.07 nm f=0.0075 70 -> 81 -0.10455 71 -> 81 0.15293 72 -> 83 0.32500 72 -> 84 -0.18571 72 -> 85 0.19510 73 -> 85 0.15828 74 -> 81 -0.13707 74 -> 83 -0.16682 74 -> 84 0.10185 74 -> 85 -0.14018 Excited State 64: Singlet-A 7.2103 eV 171.96 nm f=0.0091 74 -> 85 0.11327 76 -> 97 -0.11236 78 -> 96 0.15852 78 -> 98 -0.28456 78 ->111 -0.10225 79 -> 97 0.39866 79 ->101 -0.11857 Excited State 65: Singlet-A 7.2211 eV 171.70 nm f=0.0072 59 -> 82 0.21815 64 -> 82 -0.15801 66 -> 82 0.17465 67 -> 82 0.27449 70 -> 82 -0.26676 71 -> 81 0.11851 72 -> 83 0.12815 78 -> 97 -0.14186 79 -> 98 0.10343 Excited State 66: Singlet-A 7.2423 eV 171.19 nm f=0.0451 61 -> 81 -0.11102 64 -> 80 0.17599 66 -> 80 0.17617 67 -> 80 -0.12783 67 -> 82 -0.10294 70 -> 80 0.19720 70 -> 83 0.15717 70 -> 84 -0.11699 71 -> 83 0.16620 72 -> 81 0.15566 73 -> 81 -0.16201 75 -> 83 -0.11019 75 -> 85 -0.10634 Excited State 67: Singlet-A 7.3014 eV 169.81 nm f=0.0041 66 -> 80 -0.11181 71 -> 83 0.14371 71 -> 85 0.10723 76 -> 89 -0.15526 78 -> 88 0.35504 78 -> 97 -0.11619 79 -> 87 0.19315 79 -> 88 -0.10706 79 -> 89 -0.28852 Excited State 68: Singlet-A 7.3098 eV 169.61 nm f=0.0044 71 -> 83 0.12422 73 -> 83 0.19619 73 -> 84 -0.12432 73 -> 85 -0.24207 75 -> 85 -0.10490 76 -> 85 0.10773 78 -> 88 0.13649 78 -> 90 0.13677 78 -> 97 0.21486 79 -> 89 -0.12056 79 -> 96 0.25003 79 -> 98 -0.13395 Excited State 69: Singlet-A 7.3588 eV 168.48 nm f=0.0076 65 -> 80 0.11962 66 -> 81 0.18925 70 -> 81 0.13617 71 -> 81 -0.14896 72 -> 83 0.34837 72 -> 84 0.20390 76 -> 88 -0.12603 78 -> 89 0.17000 79 -> 88 -0.18848 Excited State 70: Singlet-A 7.3726 eV 168.17 nm f=0.0015 71 -> 81 0.11846 72 -> 83 0.21930 72 -> 84 0.44155 74 -> 83 0.10407 75 -> 83 0.11773 76 -> 88 0.12856 78 -> 89 -0.24384 79 -> 88 0.23411 Excited State 71: Singlet-A 7.3898 eV 167.78 nm f=0.0209 64 -> 81 -0.14117 65 -> 80 -0.15152 66 -> 81 -0.20238 70 -> 81 -0.21813 72 -> 84 0.31097 72 -> 85 -0.11176 78 -> 89 0.22279 79 -> 88 -0.19232 Excited State 72: Singlet-A 7.4281 eV 166.91 nm f=0.0120 70 -> 83 -0.10849 71 -> 83 0.29492 71 -> 85 0.10862 73 -> 81 0.21910 73 -> 83 -0.13071 75 -> 83 -0.20622 75 -> 84 -0.20700 76 -> 87 0.22579 79 -> 87 -0.10826 Excited State 73: Singlet-A 7.4463 eV 166.50 nm f=0.0865 71 -> 84 0.22007 71 -> 85 -0.10198 73 -> 81 -0.13727 73 -> 84 -0.17430 73 -> 86 0.24561 74 -> 86 -0.18409 75 -> 84 -0.19576 75 -> 86 -0.21445 76 -> 86 -0.14507 76 -> 87 -0.21042 Excited State 74: Singlet-A 7.4598 eV 166.20 nm f=0.0059 60 -> 80 -0.15377 61 -> 80 -0.16769 62 -> 80 -0.10325 65 -> 80 -0.18051 68 -> 80 0.27985 73 -> 80 0.16869 73 -> 85 0.14695 73 -> 86 0.10104 74 -> 81 0.13665 75 -> 81 -0.12920 75 -> 83 0.13602 Excited State 75: Singlet-A 7.4754 eV 165.86 nm f=0.0454 60 -> 82 0.11581 65 -> 82 -0.10497 68 -> 82 -0.13191 69 -> 81 -0.10293 69 -> 82 0.35069 73 -> 82 -0.14575 73 -> 86 -0.16640 74 -> 82 -0.25918 74 -> 86 0.11506 75 -> 82 -0.23792 75 -> 86 0.10760 76 -> 87 -0.11373 Excited State 76: Singlet-A 7.4790 eV 165.78 nm f=0.0528 69 -> 82 0.15871 71 -> 83 -0.13657 71 -> 84 -0.28008 73 -> 86 0.25864 74 -> 82 -0.13202 74 -> 84 -0.11068 74 -> 86 -0.20610 75 -> 84 0.24381 75 -> 86 -0.16334 76 -> 86 -0.11055 Excited State 77: Singlet-A 7.5457 eV 164.31 nm f=0.0069 60 -> 80 -0.14577 63 -> 80 -0.12014 65 -> 80 -0.17919 67 -> 81 0.13354 68 -> 80 -0.10328 69 -> 80 0.14312 70 -> 81 0.19548 73 -> 83 -0.18959 73 -> 85 -0.15814 74 -> 81 -0.11524 75 -> 81 0.11639 78 -> 89 0.11642 78 -> 90 0.23550 Excited State 78: Singlet-A 7.6233 eV 162.64 nm f=0.0260 69 -> 83 0.10127 69 -> 84 0.11180 71 -> 84 0.26493 73 -> 81 0.11642 73 -> 83 0.13411 73 -> 84 0.24408 73 -> 86 0.12710 74 -> 83 0.25240 74 -> 84 0.21617 75 -> 84 0.21840 76 -> 84 -0.10055 Excited State 79: Singlet-A 7.6304 eV 162.49 nm f=0.0271 66 -> 80 -0.10095 69 -> 80 -0.13706 71 -> 83 0.25202 71 -> 85 0.13637 73 -> 81 -0.14340 73 -> 84 0.11757 74 -> 84 0.15181 74 -> 85 -0.12014 75 -> 83 0.17152 78 -> 90 0.26316 78 -> 91 -0.10741 Excited State 80: Singlet-A 7.6353 eV 162.38 nm f=0.0243 69 -> 80 -0.15362 71 -> 83 -0.22547 71 -> 85 -0.13659 73 -> 85 0.14248 74 -> 84 -0.10524 76 -> 87 0.16173 77 -> 87 0.10066 78 -> 90 0.30945 78 -> 91 -0.12273 Excited State 81: Singlet-A 7.6533 eV 162.00 nm f=0.0047 71 -> 84 0.10910 73 -> 81 -0.14567 76 -> 87 0.26806 76 -> 89 0.12098 77 -> 87 0.31584 78 -> 90 -0.11718 78 -> 94 0.17923 79 -> 91 0.13384 Excited State 82: Singlet-A 7.7033 eV 160.95 nm f=0.0007 77 -> 87 0.43188 78 -> 93 0.12365 78 -> 94 -0.38083 79 -> 91 -0.13769 Excited State 83: Singlet-A 7.7305 eV 160.38 nm f=0.0001 59 -> 80 -0.12352 69 -> 80 -0.17159 73 -> 81 0.12633 76 -> 87 -0.26080 77 -> 87 0.24994 78 -> 94 0.26084 79 -> 94 -0.13409 Excited State 84: Singlet-A 7.7492 eV 160.00 nm f=0.0025 66 -> 82 0.11356 67 -> 81 -0.11847 69 -> 80 0.27106 70 -> 82 0.18989 71 -> 84 -0.12002 73 -> 85 0.10274 74 -> 85 0.11643 76 -> 87 -0.11404 78 -> 90 0.16353 78 -> 94 0.10894 78 -> 99 0.11701 79 -> 93 -0.10890 79 -> 94 0.17132 Excited State 85: Singlet-A 7.7554 eV 159.87 nm f=0.0105 59 -> 80 0.11187 64 -> 80 0.11268 66 -> 82 0.11312 70 -> 82 0.15547 72 -> 99 -0.14505 77 -> 87 0.23427 78 -> 94 0.17151 79 -> 93 0.17837 79 -> 95 0.19714 79 -> 99 0.28773 79 ->100 0.14359 Excited State 86: Singlet-A 7.7739 eV 159.49 nm f=0.0487 59 -> 82 0.10824 66 -> 82 0.23773 67 -> 82 0.16414 69 -> 80 -0.28451 70 -> 82 0.34106 71 -> 82 0.10626 76 -> 86 0.15371 Excited State 87: Singlet-A 7.7870 eV 159.22 nm f=0.0129 71 -> 83 -0.12520 71 -> 84 -0.20015 73 -> 86 0.15308 74 -> 83 0.11118 74 -> 84 0.17375 75 -> 83 -0.11892 75 -> 84 -0.19273 76 -> 86 0.45273 Excited State 88: Singlet-A 7.7934 eV 159.09 nm f=0.0035 59 -> 80 -0.22516 64 -> 80 -0.17137 66 -> 83 0.15249 66 -> 84 -0.10001 69 -> 81 0.11916 72 -> 99 -0.10208 76 -> 94 -0.10199 77 -> 87 -0.14809 78 -> 91 0.15564 79 -> 90 -0.10204 79 -> 91 -0.11654 79 -> 94 0.19553 79 -> 95 0.11319 79 -> 99 0.18808 Excited State 89: Singlet-A 7.7954 eV 159.05 nm f=0.0044 59 -> 80 -0.10729 71 -> 99 0.20532 71 ->100 0.12375 76 -> 86 -0.22598 77 -> 87 -0.10538 78 -> 91 -0.17444 78 -> 92 -0.13597 78 -> 93 0.10494 78 -> 95 0.14115 78 -> 99 0.28129 78 ->100 0.19126 79 -> 92 -0.12067 79 -> 93 0.10701 Excited State 90: Singlet-A 7.8008 eV 158.94 nm f=0.0132 69 -> 80 -0.11805 70 -> 82 -0.18325 71 -> 99 0.10377 76 -> 94 -0.19211 78 -> 94 0.10503 78 -> 99 0.21943 79 -> 92 0.14120 79 -> 93 -0.11291 79 -> 94 0.35522 79 -> 96 0.11884 Excited State 91: Singlet-A 7.8376 eV 158.19 nm f=0.0139 71 -> 83 0.18328 71 -> 84 0.29686 74 -> 83 -0.17591 74 -> 84 -0.28092 75 -> 83 0.12586 75 -> 84 0.18082 76 -> 86 0.34050 Excited State 92: Singlet-A 7.8943 eV 157.05 nm f=0.0086 62 -> 80 0.10675 76 -> 87 -0.16102 76 -> 89 0.13821 76 -> 90 0.25011 78 -> 94 -0.17381 78 -> 96 -0.15836 78 -> 98 -0.14921 79 -> 91 0.25887 79 -> 99 0.10168 79 ->101 -0.13440 Excited State 93: Singlet-A 7.9324 eV 156.30 nm f=0.0124 62 -> 80 -0.10434 76 -> 89 -0.20198 76 -> 91 0.16025 78 -> 92 0.15041 78 -> 93 0.18641 79 -> 91 0.15795 79 -> 93 0.32464 79 -> 94 0.15794 79 -> 95 0.14287 Excited State 94: Singlet-A 7.9495 eV 155.96 nm f=0.0103 62 -> 80 -0.21050 63 -> 81 0.12941 65 -> 81 0.17351 67 -> 80 -0.16073 67 -> 83 -0.15136 68 -> 81 -0.12698 68 -> 82 0.21046 73 -> 81 -0.10843 79 -> 93 -0.18193 79 -> 94 -0.10247 Excited State 95: Singlet-A 7.9580 eV 155.80 nm f=0.0041 76 -> 91 -0.13918 76 -> 92 0.25946 78 -> 91 0.21053 78 -> 92 0.13353 78 ->100 0.10746 79 -> 91 -0.13073 79 -> 92 0.32043 79 -> 93 0.12655 79 -> 94 -0.18811 Excited State 96: Singlet-A 7.9727 eV 155.51 nm f=0.0431 61 -> 84 -0.14052 65 -> 82 -0.16670 68 -> 81 -0.10118 68 -> 82 0.28304 76 -> 88 0.10817 76 -> 89 0.10596 78 -> 93 0.10394 79 -> 93 0.20263 79 -> 99 -0.13125 Excited State 97: Singlet-A 8.0057 eV 154.87 nm f=0.0106 67 -> 80 -0.14092 69 -> 81 0.11011 72 -> 99 0.12193 76 -> 88 0.13303 76 -> 91 -0.11046 76 -> 99 0.11867 78 -> 96 -0.10402 79 -> 93 0.14599 79 -> 99 -0.16380 79 ->100 -0.13744 Excited State 98: Singlet-A 8.0098 eV 154.79 nm f=0.0106 67 -> 81 -0.10034 74 -> 89 -0.10210 76 -> 88 0.29648 76 -> 89 -0.11833 77 -> 88 0.17182 77 -> 89 -0.32127 78 -> 89 0.15802 79 -> 93 -0.11691 Excited State 99: Singlet-A 8.0192 eV 154.61 nm f=0.0021 61 -> 83 -0.10363 61 -> 84 -0.13992 69 -> 99 0.13484 74 -> 99 0.18242 74 ->100 0.11774 75 -> 99 0.17899 75 ->100 0.11108 76 -> 88 -0.11977 76 -> 99 0.25567 76 ->100 0.14390 Excited State 100: Singlet-A 8.0196 eV 154.60 nm f=0.0216 69 -> 81 0.11534 72 -> 99 -0.12111 76 -> 89 0.13039 76 -> 90 -0.14257 76 -> 91 0.19954 76 -> 92 0.11788 78 -> 92 0.17205 78 -> 96 0.18408 79 -> 90 0.17702 79 -> 99 0.11754 79 ->100 0.15101 Leave Link 914 at Wed Jul 30 00:45:00 2008, MaxMem= 1009254400 cpu: 6954.1 (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 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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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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 Wed Jul 30 00:45:14 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A072\SP\RZINDO\STO-3G\C22H27Co1N6O1(2+)\VASILIY.ZNAMENSKIY\30 -Jul-2008\0\\#p ZINDO=(nstates=100) pop=regular\\RCo + water charge=+2 ZINDO\\2,1\O\Co,1,2.06312861\C,2,3.28303272,1,94.98867395\N,2,1.94015 764,1,86.21356596,3,46.55730822,0\N,2,1.89038939,4,171.65624516,1,-41. 13485186,0\N,2,1.89708178,4,92.03680598,5,-45.5421522,0\C,4,1.38894804 ,2,124.2575514,5,33.47086379,0\C,2,2.92643866,4,71.8312037,7,168.81099 61,0\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,-173.107 72753,0\C,11,1.50861917,4,110.98451259,7,6.08598714,0\C,7,1.51263077,4 ,109.63993076,11,1.68187613,0\H,13,1.09394454,7,109.74798782,4,110.942 98995,0\C,7,1.36516045,4,124.89713994,11,179.7046554,0\C,6,1.30075986, 2,127.63535407,4,22.70030151,0\C,16,1.51485283,6,110.73620331,2,158.75 67509,0\C,17,1.54923421,16,102.02718644,6,-17.03001111,0\H,18,1.089595 09,17,113.13009218,16,152.41213726,0\C,6,1.489517,2,119.38514755,4,-17 3.71814821,0\H,20,1.09686268,6,106.65908478,2,107.7768866,0\C,5,2.3529 4503,2,147.29790573,4,-20.98469229,0\C,22,1.54932619,5,69.49764779,2,1 53.32846066,0\H,23,1.09119531,22,114.3371533,5,-130.25017424,0\C,5,1.3 0356717,2,128.994649,4,110.76245452,0\C,8,2.25480444,2,68.0871654,4,-1 62.40713731,0\C,26,1.36939037,8,159.09423533,2,-1.46998215,0\C,26,1.51 180073,8,75.85849583,2,177.3166226,0\H,9,1.09066933,8,111.83184976,2,1 38.06695836,0\N,8,1.35047511,2,33.16834892,4,-163.71534884,0\N,2,4.049 67541,4,86.48600492,11,83.55699915,0\C,31,2.18646673,2,45.37753506,4,- 136.42287917,0\C,32,1.36361308,31,37.2744387,2,-179.60305718,0\C,31,1. 34540071,2,26.60755952,4,42.81900775,0\N,34,1.32870556,31,109.39996802 ,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,17,1.0909981,16,111.91829 111,6,-139.59626382,0\C,5,1.48659228,2,119.10975108,4,-61.18321766,0\H ,22,1.09307607,5,102.51773397,2,46.18484219,0\H,22,1.08942435,5,145.14 490992,2,-105.61658464,0\H,23,1.0966577,22,111.44793488,5,108.24429392 ,0\H,27,1.082141,26,118.29337691,8,176.66280182,0\H,28,1.09066164,26,1 11.5410211,8,130.02297145,0\H,28,1.09404764,26,109.74267266,8,-111.711 55671,0\H,9,1.09512518,8,109.14916626,2,-103.91445596,0\H,12,1.0907785 4,11,111.7618393,4,-133.67565791,0\H,12,1.09517431,11,109.19798053,4,1 08.46845726,0\H,15,1.08224734,7,118.31419953,4,-175.20533296,0\H,13,1. 09060304,7,111.58336511,4,-130.82311758,0\H,17,1.09670764,16,109.96336 137,6,101.4252237,0\H,31,1.01110302,2,151.92521457,4,43.8731292,0\H,32 ,1.07513779,31,166.29495681,2,-179.15911498,0\H,33,1.07664058,32,131.5 3324889,31,-179.98688929,0\H,18,1.09286375,17,109.88458519,16,-86.0718 043,0\H,2,2.64398604,4,69.4202758,11,-94.59498269,0\H,1,0.96553582,2,1 18.43876209,4,157.55497368,0\\Version=AM64L-G03RevD.02\State=1-A\HF=-2 26.9907053\RMSD=4.622e-09\Thermal=0.\PG=C01 [X(C22H27Co1N6O1)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 12 minutes 14.1 seconds. File lengths (MBytes): RWF= 627 Int= 0 D2E= 0 Chk= 108 Scr= 1 Normal termination of Gaussian 03 at Wed Jul 30 00:45:39 2008.