Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/351147/Gau-26115.inp -scrdir=/scratch/batch/351147/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 26116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.01, 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: IA64L-G03RevE.01 11-Sep-2007 23-May-2008 ****************************************** %NProc=8 Will use up to 8 processors via shared memory. %Mem=500MW %chk=td1_01Zindo.chk ------------------ #P Zindo(Root=100) ------------------ 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; 9/8=100,42=1,49=10/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri May 23 08:36:11 2008, MaxMem= 524288000 cpu: 0.7 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) ----------- td1_01Zindo ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0 2.2262 -1.8469 -0.23516 Co 0 2.07645 0.07415 -0.04284 N 0 1.87367 1.96547 -0.05173 N 0 2.24798 0.32538 -1.91811 C 0 2.08115 -2.52389 -1.43254 C 0 2.04019 -1.07983 2.62724 C 0 2.35647 -2.34508 2.13703 C 0 1.82817 -0.77555 4.09349 H 0 2.48421 -3.13974 2.86086 C 0 2.35478 -2.70402 0.79047 C 0 2.44179 -4.13095 0.30028 C 0 2.01817 -4.01112 -1.17352 H 0 0.98111 -4.33388 -1.2987 C 0 1.96444 -1.93546 -2.66006 C 0 2.00757 -0.52622 -2.86948 C 0 1.7792 0.18472 -4.1893 C 0 1.50703 1.63669 -3.72464 H 0 1.7839 2.38528 -4.4679 C 0 2.3661 1.70329 -2.4528 H 0 3.41117 1.82623 -2.76841 C 0 1.00132 3.75846 -1.30672 C 0 0.85254 4.04034 0.20945 H 0 -0.16225 4.31181 0.50614 C 0 1.25459 2.71158 0.81089 C 0 1.32224 1.05322 2.63122 C 0 1.00586 2.2908 2.15476 C 0 1.13095 0.59638 4.06292 H 0 1.24695 -1.55346 4.5905 N 0 1.82398 0.00835 1.87288 N 0 6.28498 -0.01824 -0.00602 C 0 4.76617 1.09728 1.09968 C 0 6.11665 0.94091 0.96983 C 0 5.06025 -0.40734 -0.42996 N 0 4.12011 0.25036 0.22336 H 0 4.8959 -1.14765 -1.19477 H 0 3.07496 3.24821 -1.1607 H 0 0.95856 -0.26337 -4.75191 C 0 2.12701 2.71334 -1.30797 H 0 0.06752 3.34109 -1.68904 H 0 1.24874 4.64937 -1.88542 H 0 1.53471 4.83174 0.54515 H 0 0.53661 2.99842 2.82548 H 0 1.54214 1.31191 4.77579 H 0 0.06217 0.5044 4.27783 H 0 2.79962 -0.72779 4.59678 H 0 1.80078 -4.79456 0.8815 H 0 3.47079 -4.49162 0.40752 H 0 1.79348 -2.57263 -3.51789 H 0 2.64358 -4.57936 -1.86315 H 0 2.6782 0.12475 -4.81535 H 0 7.16626 -0.37143 -0.34638 H 0 4.22075 1.75575 1.75342 H 0 6.94774 1.41078 1.46671 H 0 0.44911 1.75708 -3.48089 S 0 -0.18192 -0.10452 -0.41531 C 0 -0.92193 -1.21867 0.84185 H 0 -1.06031 -0.68287 1.78194 H 0 -0.28545 -2.08442 1.01018 C 0 -2.30874 -1.68898 0.34187 H 0 -2.60099 -1.07857 -0.51384 N 0 -3.36678 -1.56583 1.3416 H 0 -3.37709 -2.23861 2.09913 C 0 -2.24957 -3.12267 -0.22916 O 0 -1.18803 -3.70899 -0.36974 N 0 -3.41422 -3.72757 -0.63107 H 0 -3.23791 -4.6255 -1.05812 C 0 -4.80043 -3.32767 -0.51418 H 0 -5.40077 -4.09943 -1.00608 H 0 -5.12515 -3.28724 0.52976 C 0 -4.04679 -0.40113 1.66662 O 0 -4.77046 -0.3697 2.64376 C 0 -3.85032 0.78377 0.73217 H 0 -2.78876 1.05511 0.73276 H 0 -4.07146 0.45618 -0.28864 C 0 -4.7005 1.99198 1.12476 H 0 -5.75105 1.70335 1.20455 H 0 -4.3934 2.34624 2.10932 C 0 -4.57658 3.15487 0.12551 H 0 -5.1411 4.00279 0.52644 N 0 -5.0759 2.8935 -1.2389 H 0 -5.06083 1.90536 -1.47215 H 0 -6.02579 3.22216 -1.36134 C 0 -3.11931 3.66287 0.0298 O 0 -2.72833 3.94206 -1.21551 H 0 -3.51265 3.70957 -1.77304 O 0 -2.40454 3.80849 0.99184 C 0 -5.15162 -1.99713 -1.18603 H 0 -6.77293 -2.01231 -0.13704 O 0 -6.35055 -1.48509 -0.82775 O 0 -4.45378 -1.41715 -1.96861 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= 14 59 14 14 12 12 12 12 1 12 AtmWgt= 14.0030740 58.9331978 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 2 7 2 2 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= 2.0440000 42.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 4.6270000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 0 0 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= 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 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 12 12 1 14 14 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 1 0 0 0 0 1 2 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 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 14 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 0 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 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 58 59 60 IAtWgt= 1 1 1 1 32 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 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= 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 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 14 1 12 16 14 1 12 1 1 12 AtmWgt= 14.0030740 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 2 1 0 0 2 1 0 1 1 0 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 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 16 12 1 1 12 1 1 12 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 0 0 1 1 0 1 1 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= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.4037610 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 1 16 12 1 16 16 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 1 0 0 1 0 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= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Leave Link 101 at Fri May 23 08:36:11 2008, MaxMem= 524288000 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(1+) Framework group C1[X(C32H41CoN9O6S)] Deg. of freedom 264 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 7 0 2.226202 -1.846905 -0.235156 2 27 0 2.076445 0.074146 -0.042844 3 7 0 1.873675 1.965475 -0.051729 4 7 0 2.247981 0.325379 -1.918110 5 6 0 2.081149 -2.523890 -1.432545 6 6 0 2.040193 -1.079832 2.627243 7 6 0 2.356472 -2.345083 2.137032 8 6 0 1.828172 -0.775553 4.093491 9 1 0 2.484213 -3.139742 2.860863 10 6 0 2.354782 -2.704023 0.790471 11 6 0 2.441791 -4.130953 0.300279 12 6 0 2.018168 -4.011122 -1.173520 13 1 0 0.981111 -4.333881 -1.298697 14 6 0 1.964440 -1.935460 -2.660062 15 6 0 2.007567 -0.526220 -2.869485 16 6 0 1.779205 0.184718 -4.189297 17 6 0 1.507029 1.636693 -3.724644 18 1 0 1.783902 2.385283 -4.467895 19 6 0 2.366099 1.703290 -2.452802 20 1 0 3.411168 1.826234 -2.768409 21 6 0 1.001319 3.758460 -1.306718 22 6 0 0.852536 4.040342 0.209450 23 1 0 -0.162247 4.311815 0.506136 24 6 0 1.254586 2.711583 0.810888 25 6 0 1.322237 1.053215 2.631216 26 6 0 1.005861 2.290796 2.154762 27 6 0 1.130950 0.596378 4.062918 28 1 0 1.246949 -1.553456 4.590499 29 7 0 1.823982 0.008348 1.872885 30 7 0 6.284975 -0.018244 -0.006018 31 6 0 4.766170 1.097278 1.099678 32 6 0 6.116652 0.940910 0.969831 33 6 0 5.060253 -0.407344 -0.429963 34 7 0 4.120108 0.250365 0.223364 35 1 0 4.895903 -1.147645 -1.194770 36 1 0 3.074958 3.248213 -1.160700 37 1 0 0.958559 -0.263369 -4.751914 38 6 0 2.127005 2.713344 -1.307970 39 1 0 0.067521 3.341092 -1.689043 40 1 0 1.248738 4.649370 -1.885421 41 1 0 1.534705 4.831740 0.545154 42 1 0 0.536610 2.998416 2.825483 43 1 0 1.542135 1.311913 4.775792 44 1 0 0.062167 0.504404 4.277830 45 1 0 2.799625 -0.727789 4.596782 46 1 0 1.800779 -4.794556 0.881495 47 1 0 3.470788 -4.491624 0.407522 48 1 0 1.793480 -2.572633 -3.517893 49 1 0 2.643579 -4.579362 -1.863154 50 1 0 2.678195 0.124752 -4.815350 51 1 0 7.166264 -0.371426 -0.346377 52 1 0 4.220752 1.755755 1.753423 53 1 0 6.947743 1.410781 1.466713 54 1 0 0.449110 1.757082 -3.480888 55 16 0 -0.181922 -0.104517 -0.415310 56 6 0 -0.921929 -1.218666 0.841849 57 1 0 -1.060307 -0.682868 1.781945 58 1 0 -0.285450 -2.084422 1.010180 59 6 0 -2.308741 -1.688981 0.341872 60 1 0 -2.600985 -1.078570 -0.513840 61 7 0 -3.366776 -1.565828 1.341596 62 1 0 -3.377090 -2.238611 2.099131 63 6 0 -2.249574 -3.122669 -0.229160 64 8 0 -1.188028 -3.708991 -0.369745 65 7 0 -3.414224 -3.727566 -0.631069 66 1 0 -3.237910 -4.625505 -1.058120 67 6 0 -4.800429 -3.327671 -0.514178 68 1 0 -5.400772 -4.099430 -1.006081 69 1 0 -5.125150 -3.287243 0.529755 70 6 0 -4.046789 -0.401133 1.666621 71 8 0 -4.770461 -0.369695 2.643764 72 6 0 -3.850320 0.783767 0.732172 73 1 0 -2.788764 1.055106 0.732759 74 1 0 -4.071457 0.456184 -0.288643 75 6 0 -4.700503 1.991977 1.124759 76 1 0 -5.751045 1.703351 1.204551 77 1 0 -4.393399 2.346238 2.109322 78 6 0 -4.576585 3.154870 0.125508 79 1 0 -5.141098 4.002790 0.526438 80 7 0 -5.075901 2.893502 -1.238895 81 1 0 -5.060826 1.905364 -1.472147 82 1 0 -6.025792 3.222162 -1.361343 83 6 0 -3.119315 3.662867 0.029796 84 8 0 -2.728330 3.942057 -1.215508 85 1 0 -3.512646 3.709572 -1.773041 86 8 0 -2.404542 3.808489 0.991841 87 6 0 -5.151623 -1.997134 -1.186031 88 1 0 -6.772930 -2.012310 -0.137041 89 8 0 -6.350546 -1.485091 -0.827754 90 8 0 -4.453777 -1.417147 -1.968610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0869279 0.0518602 0.0449143 Leave Link 202 at Fri May 23 08:36:11 2008, MaxMem= 524288000 cpu: 0.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: VSTO-6G (5D, 7F) There are 242 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 242 basis functions, 1494 primitive gaussians, 243 cartesian basis functions 132 alpha electrons 132 beta electrons nuclear repulsion energy 3863.2613022890 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 Fri May 23 08:36:12 2008, MaxMem= 524288000 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 3342.501699975386 Hartrees. NBasis= 242 RedAO= F NBF= 242 NBsUse= 242 1.00D-04 NBFU= 242 Leave Link 302 at Fri May 23 08:36:12 2008, MaxMem= 524288000 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Fri May 23 08:36:13 2008, MaxMem= 524288000 cpu: 2.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Fri May 23 08:36:13 2008, MaxMem= 524288000 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 Fri May 23 08:36:15 2008, MaxMem= 524288000 cpu: 4.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/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= 227240 IEndB= 227240 NGot= 524288000 MDV= 524136693 LenX= 524136693 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= -385.988753281920 DIIS: error= 1.40D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -385.988753281920 IErMin= 1 ErrMin= 1.40D-01 ErrMax= 1.40D-01 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 1.32D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.43D-02 MaxDP=9.94D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.53D-03 CP: 9.89D-01 E= -386.999002015582 Delta-E= -1.010248733663 Rises=F Damp=T DIIS: error= 6.01D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -386.999002015582 IErMin= 2 ErrMin= 6.01D-02 ErrMax= 6.01D-02 EMaxC= 1.00D-01 BMatC= 5.24D-01 BMatP= 1.32D+00 IDIUse=3 WtCom= 3.99D-01 WtEn= 6.01D-01 Coeff-Com: -0.689D+00 0.169D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.275D+00 0.127D+01 RMSDP=8.95D-03 MaxDP=5.67D-01 DE=-1.01D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 8.91D-03 CP: 9.78D-01 1.20D+00 E= -386.088702834046 Delta-E= 0.910299181536 Rises=F Damp=F DIIS: error= 4.33D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -386.999002015582 IErMin= 3 ErrMin= 4.33D-02 ErrMax= 4.33D-02 EMaxC= 1.00D-01 BMatC= 6.22D-01 BMatP= 5.24D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.665D+00 0.335D+00 Coeff: 0.000D+00 0.665D+00 0.335D+00 RMSDP=1.31D-02 MaxDP=9.81D-01 DE= 9.10D-01 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.89D-03 CP: 9.57D-01 3.00D+00 1.34D-02 E= -381.106917874262 Delta-E= 4.981784959784 Rises=F Damp=F DIIS: error= 1.62D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -386.999002015582 IErMin= 3 ErrMin= 4.33D-02 ErrMax= 1.62D-01 EMaxC= 1.00D-01 BMatC= 2.24D+00 BMatP= 5.24D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.649D+00 0.351D+00 Coeff: 0.000D+00 0.000D+00 0.649D+00 0.351D+00 RMSDP=1.09D-02 MaxDP=9.71D-01 DE= 4.98D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 5.98D-03 CP: 9.84D-01 1.34D+00 3.56D-01 5.12D-01 E= -389.299163368017 Delta-E= -8.192245493755 Rises=F Damp=F DIIS: error= 5.84D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -389.299163368017 IErMin= 3 ErrMin= 4.33D-02 ErrMax= 5.84D-02 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 5.24D-01 IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01 Coeff-Com: -0.255D+00 0.294D+00 0.295D+00 0.119D+00 0.547D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.675D-02 0.993D+00 Coeff: -0.106D+00 0.122D+00 0.123D+00 0.533D-01 0.808D+00 RMSDP=3.76D-03 MaxDP=3.57D-01 DE=-8.19D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 3.14D-03 CP: 9.78D-01 1.85D+00 4.25D-01 3.98D-01 8.99D-01 E= -389.663936160960 Delta-E= -0.364772792944 Rises=F Damp=F DIIS: error= 2.10D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -389.663936160960 IErMin= 6 ErrMin= 2.10D-02 ErrMax= 2.10D-02 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 2.01D-01 IDIUse=3 WtCom= 7.90D-01 WtEn= 2.10D-01 Coeff-Com: -0.386D-01 0.376D-01 0.805D-01-0.544D-02 0.252D+00 0.674D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.305D-01 0.297D-01 0.636D-01-0.430D-02 0.199D+00 0.743D+00 RMSDP=1.15D-03 MaxDP=6.75D-02 DE=-3.65D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 8.11D-04 CP: 9.79D-01 1.73D+00 4.24D-01 4.19D-01 9.41D-01 CP: 7.94D-01 E= -389.728744764858 Delta-E= -0.064808603898 Rises=F Damp=F DIIS: error= 2.74D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -389.728744764858 IErMin= 7 ErrMin= 2.74D-03 ErrMax= 2.74D-03 EMaxC= 1.00D-01 BMatC= 1.34D-03 BMatP= 3.26D-02 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.74D-02 Coeff-Com: 0.873D-03-0.112D-01 0.241D-01-0.133D-02-0.324D-01-0.414D-01 Coeff-Com: 0.106D+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: 0.849D-03-0.109D-01 0.234D-01-0.130D-02-0.315D-01-0.402D-01 Coeff: 0.106D+01 RMSDP=4.31D-04 MaxDP=2.84D-02 DE=-6.48D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 2.40D-04 CP: 9.79D-01 1.76D+00 4.33D-01 3.92D-01 9.30D-01 CP: 8.36D-01 1.35D+00 E= -389.733722686738 Delta-E= -0.004977921880 Rises=F Damp=F DIIS: error= 2.29D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -389.733722686738 IErMin= 8 ErrMin= 2.29D-03 ErrMax= 2.29D-03 EMaxC= 1.00D-01 BMatC= 6.42D-04 BMatP= 1.34D-03 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02 Coeff-Com: -0.739D-02 0.100D-01 0.869D-02-0.392D-02-0.230D-01-0.155D+00 Coeff-Com: 0.202D-01 0.115D+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: -0.722D-02 0.978D-02 0.849D-02-0.383D-02-0.225D-01-0.152D+00 Coeff: 0.198D-01 0.115D+01 RMSDP=2.80D-04 MaxDP=1.21D-02 DE=-4.98D-03 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 7.80D-05 CP: 9.79D-01 1.76D+00 4.35D-01 3.82D-01 9.28D-01 CP: 8.24D-01 1.65D+00 1.38D+00 E= -389.735871117925 Delta-E= -0.002148431186 Rises=F Damp=F DIIS: error= 9.05D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -389.735871117925 IErMin= 9 ErrMin= 9.05D-04 ErrMax= 9.05D-04 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 6.42D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.05D-03 Coeff-Com: -0.253D-02 0.274D-02 0.144D-02-0.157D-02 0.160D-01 0.414D-01 Coeff-Com: -0.862D-01-0.473D+00 0.150D+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: -0.250D-02 0.271D-02 0.143D-02-0.156D-02 0.159D-01 0.410D-01 Coeff: -0.854D-01-0.469D+00 0.150D+01 RMSDP=1.20D-04 MaxDP=4.31D-03 DE=-2.15D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 9.79D-01 1.76D+00 4.36D-01 3.79D-01 9.28D-01 CP: 8.18D-01 1.75D+00 1.58D+00 1.76D+00 E= -389.736148195334 Delta-E= -0.000277077409 Rises=F Damp=F DIIS: error= 2.74D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -389.736148195334 IErMin=10 ErrMin= 2.74D-04 ErrMax= 2.74D-04 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 7.46D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.74D-03 Coeff-Com: 0.674D-03-0.146D-02 0.356D-04-0.108D-03 0.618D-02 0.273D-01 Coeff-Com: 0.618D-02-0.207D+00 0.863D-01 0.108D+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: 0.672D-03-0.146D-02 0.355D-04-0.107D-03 0.617D-02 0.272D-01 Coeff: 0.617D-02-0.206D+00 0.861D-01 0.108D+01 RMSDP=2.67D-05 MaxDP=1.18D-03 DE=-2.77D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.76D+00 1.60D+00 2.03D+00 1.34D+00 E= -389.736165957113 Delta-E= -0.000017761779 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -389.736165957113 IErMin=11 ErrMin= 9.82D-05 ErrMax= 9.82D-05 EMaxC= 1.00D-01 BMatC= 5.67D-07 BMatP= 4.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.473D-03-0.687D-03 0.495D-04 0.279D-04-0.570D-03-0.178D-02 Coeff-Com: 0.104D-01 0.404D-01-0.157D+00 0.190D-02 0.111D+01 Coeff: 0.473D-03-0.687D-03 0.495D-04 0.279D-04-0.570D-03-0.178D-02 Coeff: 0.104D-01 0.404D-01-0.157D+00 0.190D-02 0.111D+01 RMSDP=1.02D-05 MaxDP=5.04D-04 DE=-1.78D-05 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.60D+00 2.08D+00 1.53D+00 CP: 1.43D+00 E= -389.736168701649 Delta-E= -0.000002744535 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -389.736168701649 IErMin=12 ErrMin= 5.21D-05 ErrMax= 5.21D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 5.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-04-0.593D-04 0.955D-04-0.374D-04-0.671D-03-0.381D-02 Coeff-Com: 0.104D-02 0.277D-01-0.160D-01-0.162D+00-0.784D-02 0.116D+01 Coeff: 0.795D-04-0.593D-04 0.955D-04-0.374D-04-0.671D-03-0.381D-02 Coeff: 0.104D-02 0.277D-01-0.160D-01-0.162D+00-0.784D-02 0.116D+01 RMSDP=5.29D-06 MaxDP=3.45D-04 DE=-2.74D-06 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.09D+00 1.60D+00 CP: 1.73D+00 1.57D+00 E= -389.736169294679 Delta-E= -0.000000593031 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -389.736169294679 IErMin=13 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-04 0.740D-04 0.582D-04-0.492D-04 0.132D-03 0.378D-03 Coeff-Com: 0.492D-03-0.117D-01 0.156D-01 0.302D-01-0.136D+00-0.224D+00 Coeff-Com: 0.132D+01 Coeff: -0.698D-04 0.740D-04 0.582D-04-0.492D-04 0.132D-03 0.378D-03 Coeff: 0.492D-03-0.117D-01 0.156D-01 0.302D-01-0.136D+00-0.224D+00 Coeff: 0.132D+01 RMSDP=3.03D-06 MaxDP=2.50D-04 DE=-5.93D-07 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 8.84D-07 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.63D+00 CP: 1.84D+00 2.02D+00 1.75D+00 E= -389.736169510681 Delta-E= -0.000000216001 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -389.736169510681 IErMin=14 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 5.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-04 0.577D-04 0.977D-05-0.964D-05-0.435D-05 0.277D-03 Coeff-Com: 0.757D-03-0.201D-02-0.488D-02 0.182D-01 0.485D-01-0.267D+00 Coeff-Com: -0.202D+00 0.141D+01 Coeff: -0.515D-04 0.577D-04 0.977D-05-0.964D-05-0.435D-05 0.277D-03 Coeff: 0.757D-03-0.201D-02-0.488D-02 0.182D-01 0.485D-01-0.267D+00 Coeff: -0.202D+00 0.141D+01 RMSDP=2.20D-06 MaxDP=2.03D-04 DE=-2.16D-07 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.65D+00 CP: 1.91D+00 2.30D+00 2.43D+00 1.86D+00 E= -389.736169563370 Delta-E= -0.000000052690 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -389.736169563370 IErMin=15 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 9.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.705D-05-0.366D-05-0.551D-05 0.729D-05-0.500D-04-0.145D-03 Coeff-Com: -0.421D-03 0.335D-02-0.193D-03-0.154D-01 0.282D-01 0.807D-01 Coeff-Com: -0.224D+00-0.226D+00 0.135D+01 Coeff: 0.705D-05-0.366D-05-0.551D-05 0.729D-05-0.500D-04-0.145D-03 Coeff: -0.421D-03 0.335D-02-0.193D-03-0.154D-01 0.282D-01 0.807D-01 Coeff: -0.224D+00-0.226D+00 0.135D+01 RMSDP=9.96D-07 MaxDP=9.50D-05 DE=-5.27D-08 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 2.35D-07 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.65D+00 CP: 1.92D+00 2.40D+00 2.70D+00 2.49D+00 1.84D+00 E= -389.736169569419 Delta-E= -0.000000006049 Rises=F Damp=F DIIS: error= 5.63D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -389.736169569419 IErMin=16 ErrMin= 5.63D-06 ErrMax= 5.63D-06 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 1.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-05-0.104D-04-0.921D-05 0.457D-05 0.385D-04 0.818D-04 Coeff-Com: -0.309D-03-0.103D-02 0.233D-02 0.156D-02-0.161D-01 0.182D-01 Coeff-Com: 0.107D+00-0.242D+00-0.323D+00 0.145D+01 Coeff: 0.995D-05-0.104D-04-0.921D-05 0.457D-05 0.385D-04 0.818D-04 Coeff: -0.309D-03-0.103D-02 0.233D-02 0.156D-02-0.161D-01 0.182D-01 Coeff: 0.107D+00-0.242D+00-0.323D+00 0.145D+01 RMSDP=6.10D-07 MaxDP=5.79D-05 DE=-6.05D-09 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.12D-07 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.65D+00 CP: 1.93D+00 2.45D+00 2.83D+00 2.84D+00 2.54D+00 CP: 1.96D+00 E= -389.736169568470 Delta-E= 0.000000000949 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -389.736169569419 IErMin=17 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 4.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-06-0.644D-06-0.225D-05 0.115D-05 0.896D-05 0.228D-04 Coeff-Com: 0.180D-03-0.601D-03-0.747D-03 0.523D-02-0.597D-02-0.330D-01 Coeff-Com: 0.369D-01 0.145D+00-0.327D+00-0.506D+00 0.169D+01 Coeff: -0.864D-06-0.644D-06-0.225D-05 0.115D-05 0.896D-05 0.228D-04 Coeff: 0.180D-03-0.601D-03-0.747D-03 0.523D-02-0.597D-02-0.330D-01 Coeff: 0.369D-01 0.145D+00-0.327D+00-0.506D+00 0.169D+01 RMSDP=4.59D-07 MaxDP=4.27D-05 DE= 9.49D-10 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 8.95D-08 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.66D+00 CP: 1.94D+00 2.48D+00 2.91D+00 3.00D+00 3.00D+00 CP: 2.96D+00 2.03D+00 E= -389.736169565575 Delta-E= 0.000000002894 Rises=F Damp=F DIIS: error= 7.54D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -389.736169569419 IErMin=18 ErrMin= 7.54D-07 ErrMax= 7.54D-07 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 1.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-05 0.253D-05-0.260D-06 0.294D-06-0.147D-04-0.309D-04 Coeff-Com: 0.308D-04 0.385D-03-0.519D-03-0.606D-03 0.196D-02 0.369D-02 Coeff-Com: -0.213D-01 0.282D-01 0.947D-01-0.277D+00-0.106D+00 0.128D+01 Coeff: -0.161D-05 0.253D-05-0.260D-06 0.294D-06-0.147D-04-0.309D-04 Coeff: 0.308D-04 0.385D-03-0.519D-03-0.606D-03 0.196D-02 0.369D-02 Coeff: -0.213D-01 0.282D-01 0.947D-01-0.277D+00-0.106D+00 0.128D+01 RMSDP=1.49D-07 MaxDP=1.18D-05 DE= 2.89D-09 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 9.79D-01 1.75D+00 4.37D-01 3.80D-01 9.28D-01 CP: 8.17D-01 1.75D+00 1.59D+00 2.10D+00 1.66D+00 CP: 1.94D+00 2.48D+00 2.93D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.56D+00 1.91D+00 E= -389.736169564294 Delta-E= 0.000000001281 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -389.736169569419 IErMin=19 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 5.46D-12 BMatP= 3.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-06 0.133D-05-0.371D-06 0.141D-06-0.437D-05-0.678D-05 Coeff-Com: -0.254D-04 0.107D-03 0.549D-04-0.429D-03 0.386D-03 0.422D-02 Coeff-Com: -0.489D-02-0.141D-01 0.364D-01 0.536D-01-0.197D+00-0.743D-02 Coeff-Com: 0.113D+01 Coeff: -0.646D-06 0.133D-05-0.371D-06 0.141D-06-0.437D-05-0.678D-05 Coeff: -0.254D-04 0.107D-03 0.549D-04-0.429D-03 0.386D-03 0.422D-02 Coeff: -0.489D-02-0.141D-01 0.364D-01 0.536D-01-0.197D+00-0.743D-02 Coeff: 0.113D+01 RMSDP=3.32D-08 MaxDP=2.11D-06 DE= 1.28D-09 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.736169563997 Delta-E= 0.000000000297 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -389.736169569419 IErMin=20 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 5.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.879D-07 0.542D-07-0.232D-06 0.153D-06 0.101D-05 0.117D-05 Coeff-Com: 0.192D-05-0.349D-04 0.174D-04 0.213D-03-0.434D-03-0.156D-02 Coeff-Com: 0.308D-02 0.478D-02-0.240D-01 0.120D-01 0.651D-01-0.136D+00 Coeff-Com: -0.288D+00 0.136D+01 Coeff: -0.879D-07 0.542D-07-0.232D-06 0.153D-06 0.101D-05 0.117D-05 Coeff: 0.192D-05-0.349D-04 0.174D-04 0.213D-03-0.434D-03-0.156D-02 Coeff: 0.308D-02 0.478D-02-0.240D-01 0.120D-01 0.651D-01-0.136D+00 Coeff: -0.288D+00 0.136D+01 RMSDP=1.08D-08 MaxDP=6.20D-07 DE= 2.97D-10 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 E= -389.736169563938 Delta-E= 0.000000000059 Rises=F Damp=F DIIS: error= 6.80D-08 at cycle 21 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -389.736169569419 IErMin=20 ErrMin= 6.80D-08 ErrMax= 6.80D-08 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 1.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-06 0.280D-06-0.990D-07-0.132D-06 0.913D-07 0.102D-05 Coeff-Com: -0.174D-05-0.974D-05 0.320D-04-0.426D-04-0.468D-03-0.236D-04 Coeff-Com: 0.326D-02-0.113D-02-0.144D-01 0.984D-02 0.520D-01-0.748D-01 Coeff-Com: -0.407D+00 0.143D+01 Coeff: -0.188D-06 0.280D-06-0.990D-07-0.132D-06 0.913D-07 0.102D-05 Coeff: -0.174D-05-0.974D-05 0.320D-04-0.426D-04-0.468D-03-0.236D-04 Coeff: 0.326D-02-0.113D-02-0.144D-01 0.984D-02 0.520D-01-0.748D-01 Coeff: -0.407D+00 0.143D+01 RMSDP=4.56D-09 MaxDP=2.88D-07 DE= 5.87D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -389.736169564 A.U. after 21 cycles Convg = 0.4564D-08 -V/T = 0.9461 S**2 = 0.0000 KE=-7.234348665881D+03 PE=-3.951273356506D-06 EE= 3.502110800293D+03 Leave Link 502 at Fri May 23 08:36:20 2008, MaxMem= 524288000 cpu: 33.9 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 242 NBasis= 242 NAE= 132 NBE= 132 NFC= 0 NFV= 0 NROrb= 242 NOA= 132 NOB= 132 NVA= 110 NVB= 110 Leave Link 801 at Fri May 23 08:36:21 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) RHF ground state MDV= 524288000 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Would need an additional 801347713 words for in-memory AO integral storage. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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: 29040 Iteration 1 Dimension 400 NMult 400 CISAX: IP= 8 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 27 New state 2 was old state 62 New state 3 was old state 1 New state 4 was old state 253 New state 5 was old state 171 New state 6 was old state 59 New state 7 was old state 110 New state 8 was old state 2 New state 9 was old state 4 New state 10 was old state 22 New state 11 was old state 169 New state 12 was old state 197 New state 13 was old state 223 New state 14 was old state 172 New state 15 was old state 6 New state 16 was old state 3 New state 17 was old state 5 New state 18 was old state 10 New state 19 was old state 7 New state 20 was old state 12 New state 21 was old state 9 New state 22 was old state 10 New state 23 was old state 15 New state 24 was old state 13 New state 25 was old state 11 New state 26 was old state 17 New state 27 was old state 37 New state 28 was old state 24 New state 29 was old state 46 New state 30 was old state 14 New state 31 was old state 53 New state 32 was old state 8 New state 33 was old state 45 New state 34 was old state 20 New state 35 was old state 29 New state 36 was old state 27 New state 37 was old state 47 New state 38 was old state 40 New state 40 was old state 39 New state 41 was old state 52 New state 42 was old state 52 New state 43 was old state 85 New state 44 was old state 87 New state 45 was old state 32 New state 46 was old state 63 New state 47 was old state 162 New state 48 was old state 87 New state 49 was old state 25 New state 50 was old state 34 New state 51 was old state 59 New state 52 was old state 63 New state 53 was old state 49 New state 54 was old state 18 New state 55 was old state 42 New state 56 was old state 68 New state 57 was old state 42 New state 58 was old state 28 New state 59 was old state 86 New state 60 was old state 74 New state 61 was old state 74 New state 62 was old state 23 New state 63 was old state 95 New state 64 was old state 55 New state 65 was old state 19 New state 66 was old state 127 New state 67 was old state 78 New state 68 was old state 21 New state 69 was old state 21 New state 70 was old state 73 New state 71 was old state 73 New state 72 was old state 35 New state 73 was old state 35 New state 74 was old state 76 New state 75 was old state 36 New state 76 was old state 31 New state 77 was old state 180 New state 78 was old state 180 New state 79 was old state 98 New state 80 was old state 65 New state 81 was old state 79 New state 82 was old state 79 New state 83 was old state 66 New state 84 was old state 93 New state 85 was old state 100 New state 86 was old state 33 New state 87 was old state 100 New state 88 was old state 57 New state 89 was old state 108 New state 90 was old state 43 New state 91 was old state 115 New state 92 was old state 83 New state 93 was old state 65 New state 94 was old state 148 New state 95 was old state 148 New state 96 was old state 148 New state 97 was old state 83 New state 98 was old state 155 New state 99 was old state 66 New state 100 was old state 58 Excitation Energies [eV] at current iteration: Root 1 : 2.394658614601540 Root 2 : 2.621820249758328 Root 3 : 2.671395296143623 Root 4 : 3.022996371725230 Root 5 : 3.270024606235854 Root 6 : 3.417336765661926 Root 7 : 3.708485478202825 Root 8 : 3.766992376675396 Root 9 : 3.814561921049707 Root 10 : 3.867851509169054 Root 11 : 3.883247665812152 Root 12 : 3.968391759804711 Root 13 : 3.973712413125009 Root 14 : 4.006421416495712 Root 15 : 4.006645114572018 Root 16 : 4.052069908313154 Root 17 : 4.205994665228714 Root 18 : 4.309765874800039 Root 19 : 4.432567596987267 Root 20 : 4.468184662773473 Root 21 : 4.499027886750187 Root 22 : 4.684761270824248 Root 23 : 4.807368429003709 Root 24 : 4.885612282704598 Root 25 : 4.920487193502082 Root 26 : 4.965937434111526 Root 27 : 5.065766745713971 Root 28 : 5.285685497208813 Root 29 : 5.298953366005012 Root 30 : 5.336547791776974 Root 31 : 5.375618790333442 Root 32 : 5.391843615597854 Root 33 : 5.476657611496280 Root 34 : 5.516761921537354 Root 35 : 5.547930987599059 Root 36 : 5.562957703096346 Root 37 : 5.611818847175181 Root 38 : 5.627894314994837 Root 39 : 5.688036951581833 Root 40 : 5.710943853478950 Root 41 : 5.796712193340809 Root 42 : 5.851545746355933 Root 43 : 5.985648393976847 Root 44 : 6.030585734867752 Root 45 : 6.048974407599815 Root 46 : 6.094886601164694 Root 47 : 6.115646402593998 Root 48 : 6.131217154766560 Root 49 : 6.165783252865893 Root 50 : 6.177462210988885 Root 51 : 6.190134151327097 Root 52 : 6.209841143729875 Root 53 : 6.217682392045312 Root 54 : 6.235036132958174 Root 55 : 6.249917910373431 Root 56 : 6.261812921943773 Root 57 : 6.272289070401602 Root 58 : 6.297334726575352 Root 59 : 6.335116148300848 Root 60 : 6.346396050970625 Root 61 : 6.382919504984314 Root 62 : 6.403582684838566 Root 63 : 6.461548935821139 Root 64 : 6.469791761718911 Root 65 : 6.476469644491018 Root 66 : 6.491003208362540 Root 67 : 6.521090036134592 Root 68 : 6.536513795530523 Root 69 : 6.551592145062705 Root 70 : 6.578557047122271 Root 71 : 6.583100176740168 Root 72 : 6.597235287484335 Root 73 : 6.614765884553338 Root 74 : 6.618525631959724 Root 75 : 6.635136635796536 Root 76 : 6.668378811192663 Root 77 : 6.692254529726657 Root 78 : 6.710320966093211 Root 79 : 6.725128836679178 Root 80 : 6.729917454802228 Root 81 : 6.743027401578358 Root 82 : 6.770205704923052 Root 83 : 6.775789574318636 Root 84 : 6.815148762837772 Root 85 : 6.831420880330827 Root 86 : 6.853635888660634 Root 87 : 6.862138056908432 Root 88 : 6.881244978116820 Root 89 : 6.925798899676357 Root 90 : 6.947677597579922 Root 91 : 6.949901242731459 Root 92 : 6.968681790590551 Root 93 : 7.009165310763226 Root 94 : 7.015406419614645 Root 95 : 7.019701176448941 Root 96 : 7.025291164720256 Root 97 : 7.028924386775274 Root 98 : 7.062931054465039 Root 99 : 7.074917149983751 Root 100 : 7.090743660676280 Root 101 : 7.132530230014201 Root 102 : 7.153515213867684 Root 103 : 7.174203489684339 Root 104 : 7.179141446589788 Root 105 : 7.193740767514714 Root 106 : 7.212107807038521 Root 107 : 7.231101506707938 Root 108 : 7.243607887148429 Root 109 : 7.270194480501464 Root 110 : 7.277019135131789 Root 111 : 7.292610783552354 Root 112 : 7.293471530598805 Root 113 : 7.321411574478375 Root 114 : 7.336490198923976 Root 115 : 7.340435584287900 Root 116 : 7.354108656279783 Root 117 : 7.374830898789805 Root 118 : 7.398322938280346 Root 119 : 7.438330608765768 Root 120 : 7.448931629942095 Root 121 : 7.460499769936753 Root 122 : 7.473911153852010 Root 123 : 7.477834675707590 Root 124 : 7.478891440653337 Root 125 : 7.482071178270117 Root 126 : 7.500707424078486 Root 127 : 7.517336003921185 Root 128 : 7.522078399212847 Root 129 : 7.537910101836380 Root 130 : 7.552906214503721 Root 131 : 7.584174406691439 Root 132 : 7.587747172087920 Root 133 : 7.592804778928155 Root 134 : 7.599254594819687 Root 135 : 7.625667041631616 Root 136 : 7.641797048963983 Root 137 : 7.649301424496405 Root 138 : 7.658953966433591 Root 139 : 7.663846336712460 Root 140 : 7.667777943764213 Root 141 : 7.677882870818460 Root 142 : 7.684485922158894 Root 143 : 7.698684324210414 Root 144 : 7.707158191962246 Root 145 : 7.715897236273432 Root 146 : 7.723029525010585 Root 147 : 7.728510588234704 Root 148 : 7.739064933371821 Root 149 : 7.744427747858441 Root 150 : 7.762567678103724 Root 151 : 7.774796849839709 Root 152 : 7.800815813030797 Root 153 : 7.812208776320441 Root 154 : 7.822065561139904 Root 155 : 7.835918643205985 Root 156 : 7.881590137674420 Root 157 : 7.894791589553128 Root 158 : 7.899066878284447 Root 159 : 7.911483859030136 Root 160 : 7.921632683441791 Root 161 : 7.936657182502826 Root 162 : 7.941403386550529 Root 163 : 7.956425397028542 Root 164 : 7.973026219819133 Root 165 : 7.980562373112936 Root 166 : 7.985435949139227 Root 167 : 7.990910795198288 Root 168 : 7.998386075710085 Root 169 : 8.007894239599301 Root 170 : 8.025582011316260 Root 171 : 8.028828230259736 Root 172 : 8.034703308316280 Root 173 : 8.040359992344412 Root 174 : 8.041755912182795 Root 175 : 8.049328276911506 Root 176 : 8.054057832879334 Root 177 : 8.077108671424350 Root 178 : 8.081120407102498 Root 179 : 8.086264563760249 Root 180 : 8.090072266122576 Root 181 : 8.106554240021712 Root 182 : 8.123763345939606 Root 183 : 8.125500451229158 Root 184 : 8.137299021144992 Root 185 : 8.162871401911859 Root 186 : 8.165151526537773 Root 187 : 8.169144287482169 Root 188 : 8.194071949803551 Root 189 : 8.199194954429640 Root 190 : 8.201756605662105 Root 191 : 8.211231408818824 Root 192 : 8.222778876277234 Root 193 : 8.229593318860504 Root 194 : 8.243343337682292 Root 195 : 8.246883751987406 Root 196 : 8.250337009609385 Root 197 : 8.254396208374937 Root 198 : 8.276981560323206 Root 199 : 8.284844894038640 Root 200 : 8.315173829612629 Root 201 : 8.318418395412307 Root 202 : 8.343583542215132 Root 203 : 8.361110048443203 Root 204 : 8.373380149292782 Root 205 : 8.377138928074151 Root 206 : 8.382532772123239 Root 207 : 8.385206985715058 Root 208 : 8.393750980548395 Root 209 : 8.434280832036142 Root 210 : 8.450114336337911 Root 211 : 8.455344444846729 Root 212 : 8.466889386285571 Root 213 : 8.479717333184187 Root 214 : 8.486529078052079 Root 215 : 8.497168163934163 Root 216 : 8.498640710604098 Root 217 : 8.508406742471241 Root 218 : 8.516452658914304 Root 219 : 8.531202626647717 Root 220 : 8.535978342435738 Root 221 : 8.540532438397628 Root 222 : 8.548311933109835 Root 223 : 8.549567095410614 Root 224 : 8.560621694315730 Root 225 : 8.565092689321107 Root 226 : 8.567899021672122 Root 227 : 8.590600791232001 Root 228 : 8.593699068288991 Root 229 : 8.609057048709845 Root 230 : 8.613096832824761 Root 231 : 8.617944280327519 Root 232 : 8.622092166568853 Root 233 : 8.639646325531539 Root 234 : 8.650538387003976 Root 235 : 8.676823437469922 Root 236 : 8.687190837278346 Root 237 : 8.687856000155426 Root 238 : 8.689587644101616 Root 239 : 8.696187443071484 Root 240 : 8.702518023946787 Root 241 : 8.707043474869225 Root 242 : 8.725423505542361 Root 243 : 8.729980897440180 Root 244 : 8.738348945701869 Root 245 : 8.745007269637711 Root 246 : 8.754208669227983 Root 247 : 8.756222374949751 Root 248 : 8.769422267660163 Root 249 : 8.777769990174720 Root 250 : 8.779121294058788 Root 251 : 8.809641938657771 Root 252 : 8.813126282567367 Root 253 : 8.822414351542008 Root 254 : 8.840104910252998 Root 255 : 8.845147783292562 Root 256 : 8.848957223668371 Root 257 : 8.849812402020476 Root 258 : 8.851870753035312 Root 259 : 8.865721408462182 Root 260 : 8.877810651625511 Root 261 : 8.909010095062717 Root 262 : 8.918067921646612 Root 263 : 8.929920430558507 Root 264 : 8.934178077299951 Root 265 : 8.945169396744079 Root 266 : 8.949332294653390 Root 267 : 8.951595071207402 Root 268 : 8.960173776813887 Root 269 : 8.966979896297449 Root 270 : 8.974516382837683 Root 271 : 8.992820016724822 Root 272 : 8.996631873870685 Root 273 : 8.998664518341485 Root 274 : 9.020430019361287 Root 275 : 9.028836769604560 Root 276 : 9.031071313299096 Root 277 : 9.035123775980086 Root 278 : 9.035380765335882 Root 279 : 9.046189897568169 Root 280 : 9.055834810755288 Root 281 : 9.057798337972775 Root 282 : 9.060657938032735 Root 283 : 9.071981595756347 Root 284 : 9.086752319795577 Root 285 : 9.088589268048485 Root 286 : 9.102142533206269 Root 287 : 9.103748614346703 Root 288 : 9.115236272796704 Root 289 : 9.133146785349183 Root 290 : 9.149026705630188 Root 291 : 9.156788678996495 Root 292 : 9.158396298228755 Root 293 : 9.169307908485662 Root 294 : 9.170236196535999 Root 295 : 9.174949897880323 Root 296 : 9.184478615991546 Root 297 : 9.194413618756792 Root 298 : 9.200586621812381 Root 299 : 9.212497192207291 Root 300 : 9.239405985718095 Root 301 : 9.241172670086540 Root 302 : 9.246299193108779 Root 303 : 9.268354844279209 Root 304 : 9.281457201731294 Root 305 : 9.295144439195786 Root 306 : 9.300333927850531 Root 307 : 9.307071574758801 Root 308 : 9.319528353963991 Root 309 : 9.344754399014521 Root 310 : 9.344974180526508 Root 311 : 9.362064947466976 Root 312 : 9.362562967662841 Root 313 : 9.373774201848635 Root 314 : 9.376344436616080 Root 315 : 9.382292888329166 Root 316 : 9.391702030570888 Root 317 : 9.397284906622208 Root 318 : 9.423991469384912 Root 319 : 9.434960564502319 Root 320 : 9.440034902579265 Root 321 : 9.456055356301714 Root 322 : 9.475228493633441 Root 323 : 9.484024234187778 Root 324 : 9.504725794171364 Root 325 : 9.524424403651468 Root 326 : 9.544349137306005 Root 327 : 9.552296398477125 Root 328 : 9.572696883298963 Root 329 : 9.576069148574934 Root 330 : 9.578849577022435 Root 331 : 9.585916180439867 Root 332 : 9.606514694925893 Root 333 : 9.610247910891193 Root 334 : 9.612174372249724 Root 335 : 9.613630136783392 Root 336 : 9.625250329993616 Root 337 : 9.650122463015684 Root 338 : 9.652973070290248 Root 339 : 9.654745589788378 Root 340 : 9.659078403690417 Root 341 : 9.672605709367938 Root 342 : 9.687903564677624 Root 343 : 9.696583470214389 Root 344 : 9.704516445103899 Root 345 : 9.714445505789124 Root 346 : 9.732514140964781 Root 347 : 9.748145031125141 Root 348 : 9.752137021967320 Root 349 : 9.756447947863816 Root 350 : 9.759846068188915 Root 351 : 9.772998707634267 Root 352 : 9.780206858455548 Root 353 : 9.790626980352593 Root 354 : 9.803074797275565 Root 355 : 9.805297968445585 Root 356 : 9.814414299918409 Root 357 : 9.819887630050728 Root 358 : 9.842182896043557 Root 359 : 9.863156376150220 Root 360 : 9.871518331542633 Root 361 : 9.880711106080716 Root 362 : 9.893704225524621 Root 363 : 9.918721663898678 Root 364 : 9.929835976894076 Root 365 : 9.934060831199385 Root 366 : 9.938881251166405 Root 367 : 9.972949468239751 Root 368 : 10.014587040317808 Root 369 : 10.022748134401350 Root 370 : 10.031234836728297 Root 371 : 10.046698203150790 Root 372 : 10.051223039227015 Root 373 : 10.076637131420268 Root 374 : 10.087000795402712 Root 375 : 10.094115198454128 Root 376 : 10.105222221720503 Root 377 : 10.116758204368525 Root 378 : 10.159478589262248 Root 379 : 10.161149764872926 Root 380 : 10.173475477137227 Root 381 : 10.203094352216121 Root 382 : 10.245324459526531 Root 383 : 10.259482300475476 Root 384 : 10.265137933965908 Root 385 : 10.270418080537489 Root 386 : 10.296960632509885 Root 387 : 10.298450624665460 Root 388 : 10.313104448610279 Root 389 : 10.375577262506306 Root 390 : 10.428340989267390 Root 391 : 10.432348026324918 Root 392 : 10.440569309691330 Root 393 : 10.527323348833939 Root 394 : 10.590695567186525 Root 395 : 10.633754935796379 Root 396 : 10.678721450730077 Root 397 : 10.713925595196535 Root 398 : 10.822681141540111 Root 399 : 10.839924847455345 Root 400 : 10.866418324830994 Iteration 2 Dimension 800 NMult 800 CISAX: IP= 8 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 0.067595114374184 Root 2 not converged, maximum delta is 0.069020366914418 New state 3 was old state 4 Root 3 not converged, maximum delta is 0.078917206085428 New state 4 was old state 3 Root 4 not converged, maximum delta is 0.061509038208483 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.145473482595029 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.096976656257833 Root 7 not converged, maximum delta is 0.173317173645524 New state 8 was old state 9 Root 8 not converged, maximum delta is 0.287237726400060 New state 9 was old state 8 Root 9 not converged, maximum delta is 0.226236667438061 Root 10 not converged, maximum delta is 0.185619647087687 New state 11 was old state 15 Root 11 not converged, maximum delta is 0.275878637642967 New state 12 was old state 11 Root 12 not converged, maximum delta is 0.017286593130126 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.070480858156155 New state 14 was old state 16 Root 14 not converged, maximum delta is 0.206626010090235 New state 15 was old state 14 Root 15 not converged, maximum delta is 0.266055635185484 New state 16 was old state 13 Root 16 not converged, maximum delta is 0.034229479985333 Root 17 not converged, maximum delta is 0.032889084063478 Root 18 not converged, maximum delta is 0.217488561100395 New state 19 was old state 20 Root 19 not converged, maximum delta is 0.193545948904983 New state 20 was old state 21 Root 20 not converged, maximum delta is 0.212949738774519 New state 21 was old state 19 Root 21 not converged, maximum delta is 0.227695863827626 Root 22 not converged, maximum delta is 0.050974071470699 New state 23 was old state 27 Root 23 not converged, maximum delta is 0.058747533556503 New state 24 was old state 23 Root 24 not converged, maximum delta is 0.210981556544607 New state 25 was old state 26 Root 25 not converged, maximum delta is 0.206233883124721 New state 26 was old state 24 Root 26 not converged, maximum delta is 0.121943944331767 New state 27 was old state 25 Root 27 not converged, maximum delta is 0.055069691397236 Root 28 not converged, maximum delta is 0.118131984987252 Root 29 not converged, maximum delta is 0.059316490406500 Root 30 not converged, maximum delta is 0.084578020437811 Root 31 not converged, maximum delta is 0.251480078982689 New state 32 was old state 33 Root 32 not converged, maximum delta is 0.251061944723001 New state 33 was old state 32 Root 33 not converged, maximum delta is 0.233695269775311 New state 34 was old state 36 Root 34 not converged, maximum delta is 0.259689855927613 New state 35 was old state 38 Root 35 not converged, maximum delta is 0.235731713139539 New state 36 was old state 40 Root 36 not converged, maximum delta is 0.142415795575780 New state 37 was old state 34 Root 37 not converged, maximum delta is 0.041145641582739 New state 38 was old state 35 Root 38 not converged, maximum delta is 0.134702588407745 New state 39 was old state 38 Root 39 not converged, maximum delta is 0.300429275747649 New state 40 was old state 39 Root 40 not converged, maximum delta is 0.332458054328847 Root 41 not converged, maximum delta is 0.336797713578359 New state 42 was old state 41 Root 42 not converged, maximum delta is 0.333780260219537 New state 43 was old state 44 Root 43 not converged, maximum delta is 0.116747573244394 New state 44 was old state 42 Root 44 not converged, maximum delta is 0.277100453180927 New state 45 was old state 48 Root 45 not converged, maximum delta is 0.270176410379652 New state 46 was old state 47 Root 46 not converged, maximum delta is 0.188778738921867 New state 47 was old state 48 Root 47 not converged, maximum delta is 0.179675152920665 New state 48 was old state 43 Root 48 not converged, maximum delta is 0.211237191017741 New state 49 was old state 46 Root 49 not converged, maximum delta is 0.236497289419661 New state 50 was old state 43 Root 50 not converged, maximum delta is 0.191662516698108 New state 51 was old state 52 Root 51 not converged, maximum delta is 0.266203634997762 New state 52 was old state 45 Root 52 not converged, maximum delta is 0.276137182843922 New state 53 was old state 49 Root 53 not converged, maximum delta is 0.151292496776097 New state 54 was old state 59 Root 54 not converged, maximum delta is 0.207062898390844 New state 55 was old state 50 Root 55 not converged, maximum delta is 0.297519252488339 New state 56 was old state 53 Root 56 not converged, maximum delta is 0.129229588008859 New state 57 was old state 51 Root 57 not converged, maximum delta is 0.217799398125989 New state 58 was old state 56 Root 58 not converged, maximum delta is 0.312294480482621 New state 59 was old state 54 Root 59 not converged, maximum delta is 0.154862877327156 New state 60 was old state 61 Root 60 not converged, maximum delta is 0.196358340210061 New state 61 was old state 55 Root 61 not converged, maximum delta is 0.193704701328426 New state 62 was old state 58 Root 62 not converged, maximum delta is 0.147436735241378 New state 63 was old state 58 Root 63 not converged, maximum delta is 0.192891495305544 New state 64 was old state 67 Root 64 not converged, maximum delta is 0.196129156663906 New state 65 was old state 78 Root 65 not converged, maximum delta is 0.138772009473763 Root 66 not converged, maximum delta is 0.271706594048511 New state 67 was old state 62 Root 67 not converged, maximum delta is 0.051634378556094 New state 68 was old state 64 Root 68 not converged, maximum delta is 0.297238103770349 New state 69 was old state 80 Root 69 not converged, maximum delta is 0.151004656908341 New state 70 was old state 83 Root 70 not converged, maximum delta is 0.226455544668238 New state 71 was old state 63 Root 71 not converged, maximum delta is 0.089795587145736 New state 72 was old state 70 Root 72 not converged, maximum delta is 0.126815684964563 New state 73 was old state 71 Root 73 not converged, maximum delta is 0.193548645089156 New state 74 was old state 65 Root 74 not converged, maximum delta is 0.138723363237782 New state 75 was old state 69 Root 75 not converged, maximum delta is 0.117806781006374 New state 76 was old state 74 Root 76 not converged, maximum delta is 0.345130351280932 New state 77 was old state 75 Root 77 not converged, maximum delta is 0.404993249930246 New state 78 was old state 82 Root 78 not converged, maximum delta is 0.212622409950382 New state 79 was old state 82 Root 79 not converged, maximum delta is 0.196019499531101 New state 80 was old state 72 Root 80 not converged, maximum delta is 0.143637760258315 Root 81 not converged, maximum delta is 0.260388938453611 New state 82 was old state 75 Root 82 not converged, maximum delta is 0.189263301802796 New state 83 was old state 76 Root 83 not converged, maximum delta is 0.098095588101952 New state 84 was old state 87 Root 84 not converged, maximum delta is 0.285671576035732 New state 85 was old state 81 Root 85 not converged, maximum delta is 0.204061204705803 New state 86 was old state 83 Root 86 not converged, maximum delta is 0.192043416458518 Root 87 not converged, maximum delta is 0.262683044672745 New state 88 was old state 85 Root 88 not converged, maximum delta is 0.198260410943802 New state 89 was old state 91 Root 89 not converged, maximum delta is 0.140224422717404 New state 90 was old state 86 Root 90 not converged, maximum delta is 0.094889279406044 New state 91 was old state 87 Root 91 not converged, maximum delta is 0.284113828840205 New state 92 was old state 94 Root 92 not converged, maximum delta is 0.221543953383371 New state 93 was old state 88 Root 93 not converged, maximum delta is 0.196657974287421 New state 94 was old state 95 Root 94 not converged, maximum delta is 0.335616608725978 New state 95 was old state 89 Root 95 not converged, maximum delta is 0.365645285766486 New state 96 was old state 91 Root 96 not converged, maximum delta is 0.137999665766039 New state 97 was old state 98 Root 97 not converged, maximum delta is 0.156587372755338 New state 98 was old state 92 Root 98 not converged, maximum delta is 0.194954488939506 New state 99 was old state 89 Root 99 not converged, maximum delta is 0.400960144282872 New state 100 was old state 90 Root 100 not converged, maximum delta is 0.146618141083084 Excitation Energies [eV] at current iteration: Root 1 : 1.940672117703239 Change is -0.453986496898301 Root 2 : 2.032030589318286 Change is -0.589789660440042 Root 3 : 2.315072360246027 Change is -0.707924011479203 Root 4 : 2.570171598639746 Change is -0.101223697503877 Root 5 : 3.001341700655126 Change is -0.415995065006801 Root 6 : 3.014694322803890 Change is -0.255330283431964 Root 7 : 3.096700499135713 Change is -0.611784979067111 Root 8 : 3.540849916711014 Change is -0.273712004338693 Root 9 : 3.733502468221577 Change is -0.033489908453819 Root 10 : 3.746070357607410 Change is -0.121781151561644 Root 11 : 3.802352248260620 Change is -0.204292866311398 Root 12 : 3.834778952057430 Change is -0.048468713754721 Root 13 : 3.894298932514306 Change is -0.074092827290405 Root 14 : 3.902015881352275 Change is -0.150054026960879 Root 15 : 3.902244129894992 Change is -0.104177286600720 Root 16 : 3.907666391756964 Change is -0.066046021368045 Root 17 : 4.154795260469839 Change is -0.051199404758874 Root 18 : 4.160824000581187 Change is -0.148941874218852 Root 19 : 4.285495482689821 Change is -0.182689180083653 Root 20 : 4.344977132696322 Change is -0.154050754053865 Root 21 : 4.413654558382457 Change is -0.018913038604811 Root 22 : 4.596994533682309 Change is -0.087766737141939 Root 23 : 4.701575277912032 Change is -0.364191467801938 Root 24 : 4.749889306168642 Change is -0.057479122835068 Root 25 : 4.827237422490120 Change is -0.138700011621405 Root 26 : 4.868192736251334 Change is -0.017419546453264 Root 27 : 4.927657783870315 Change is 0.007170590368233 Root 28 : 5.127504336076427 Change is -0.158181161132386 Root 29 : 5.248968746865654 Change is -0.049984619139358 Root 30 : 5.309036867376185 Change is -0.027510924400789 Root 31 : 5.321483319767660 Change is -0.054135470565782 Root 32 : 5.371263631212375 Change is -0.105393980283905 Root 33 : 5.378844472157700 Change is -0.012999143440155 Root 34 : 5.391943272461965 Change is -0.171014430634380 Root 35 : 5.430184112987131 Change is -0.197710202007706 Root 36 : 5.448323532222674 Change is -0.262620321256276 Root 37 : 5.480247908724235 Change is -0.036514012813119 Root 38 : 5.511409575374680 Change is -0.036521412224379 Root 39 : 5.566920967815032 Change is -0.060973347179804 Root 40 : 5.590286789295813 Change is -0.097750162286020 Root 41 : 5.685160326633323 Change is -0.111551866707487 Root 42 : 5.696576481369411 Change is -0.100135711971398 Root 43 : 5.757984902719405 Change is -0.272600832148347 Root 44 : 5.814430798075366 Change is -0.037114948280567 Root 45 : 5.863719955244330 Change is -0.267497199522230 Root 46 : 5.866864443977453 Change is -0.248781958616546 Root 47 : 5.897367335715125 Change is -0.233849819051435 Root 48 : 5.904990471211470 Change is -0.080657922765377 Root 49 : 5.951465437004221 Change is -0.143421164160472 Root 50 : 5.960104579950956 Change is -0.025543814025891 Root 51 : 6.000772354740357 Change is -0.209068788989518 Root 52 : 6.013767087251299 Change is -0.035207320348516 Root 53 : 6.146673107826116 Change is -0.019110145039777 Root 54 : 6.152935053832640 Change is -0.182181094468208 Root 55 : 6.160134322415034 Change is -0.017327888573850 Root 56 : 6.179084099178607 Change is -0.038598292866705 Root 57 : 6.189329786796988 Change is -0.000804364530109 Root 58 : 6.199789486831496 Change is -0.062023435112276 Root 59 : 6.219207567244496 Change is -0.015828565713678 Root 60 : 6.241150249589907 Change is -0.141769255394407 Root 61 : 6.255191163047658 Change is 0.005273252674227 Root 62 : 6.263111945972701 Change is -0.034222780602650 Root 63 : 6.274837123025382 Change is -0.022497603549970 Root 64 : 6.283079553365196 Change is -0.238010482769396 Root 65 : 6.303853091585524 Change is -0.406467874507687 Root 66 : 6.353320126574215 Change is -0.137683081788324 Root 67 : 6.396238490964104 Change is -0.007344193874462 Root 68 : 6.399739895931473 Change is -0.070051865787438 Root 69 : 6.412084820605537 Change is -0.317832634196691 Root 70 : 6.454546944269886 Change is -0.321242630048750 Root 71 : 6.457562612796196 Change is -0.003986323024943 Root 72 : 6.464328005645141 Change is -0.114229041477129 Root 73 : 6.483269772910011 Change is -0.099830403830158 Root 74 : 6.502077767587678 Change is 0.025608123096661 Root 75 : 6.534694085569890 Change is -0.016898059492816 Root 76 : 6.540850627492127 Change is -0.077675004467597 Root 77 : 6.548362947656937 Change is -0.086773688139600 Root 78 : 6.583715163202633 Change is -0.186490541720420 Root 79 : 6.594223826144497 Change is -0.175981878778555 Root 80 : 6.602790000406952 Change is 0.005554712922617 Root 81 : 6.607214919766059 Change is -0.135812481812298 Root 82 : 6.647527435853265 Change is 0.012390800056728 Root 83 : 6.660051105143477 Change is -0.008327706049186 Root 84 : 6.672964820820402 Change is -0.189173236088030 Root 85 : 6.721921307961784 Change is -0.021106093616573 Root 86 : 6.734987099944799 Change is -0.040802474373837 Root 87 : 6.751119932077820 Change is -0.111018124830612 Root 88 : 6.766294216348547 Change is -0.065126663982279 Root 89 : 6.790403294952330 Change is -0.159497947779129 Root 90 : 6.807251256064425 Change is -0.046384632596209 Root 91 : 6.822304082994491 Change is -0.039833973913941 Root 92 : 6.825820324571311 Change is -0.189586095043334 Root 93 : 6.854449870287548 Change is -0.026795107829273 Root 94 : 6.857057600437728 Change is -0.162643576011214 Root 95 : 6.872704940772703 Change is -0.053093958903654 Root 96 : 6.897075792515397 Change is -0.052825450216060 Root 97 : 6.904943740199609 Change is -0.157987314265430 Root 98 : 6.920058057043547 Change is -0.048623733547005 Root 99 : 6.925953269194433 Change is 0.000154369518076 Root 100 : 6.942254076739889 Change is -0.005423520840032 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 CISAX: IP= 8 NPass= 1 NMax= 200. CISAX will form 200 AO SS matrices at one time. NMat=200 NSing=200. New state 61 was old state 62 New state 62 was old state 61 New state 67 was old state 68 New state 68 was old state 67 New state 80 was old state 81 New state 81 was old state 80 New state 90 was old state 92 New state 91 was old state 90 New state 92 was old state 91 Excitation Energies [eV] at current iteration: Root 1 : 1.938073084400019 Root 2 : 2.027184212650312 Root 3 : 2.312799251382722 Root 4 : 2.568012622732812 Root 5 : 2.999044132353803 Root 6 : 3.012556942637957 Root 7 : 3.093950303721338 Root 8 : 3.535148017937219 Root 9 : 3.732070408139641 Root 10 : 3.745707813178738 Root 11 : 3.799089483354380 Root 12 : 3.834107328531474 Root 13 : 3.894021576988644 Root 14 : 3.899164439990952 Root 15 : 3.899556314876164 Root 16 : 3.906785322589905 Root 17 : 4.152973604881076 Root 18 : 4.157873309549394 Root 19 : 4.281403043414404 Root 20 : 4.343141791282318 Root 21 : 4.413441792196772 Root 22 : 4.594731605669245 Root 23 : 4.695517246044293 Root 24 : 4.748144475938224 Root 25 : 4.825840920101180 Root 26 : 4.867778157382859 Root 27 : 4.927936876013101 Root 28 : 5.122014179373872 Root 29 : 5.247662279153145 Root 30 : 5.308590159101767 Root 31 : 5.320438008095228 Root 32 : 5.368814955405337 Root 33 : 5.378677877513538 Root 34 : 5.387923708966587 Root 35 : 5.424544328394787 Root 36 : 5.443300319088659 Root 37 : 5.478228834352113 Root 38 : 5.509699281829628 Root 39 : 5.564735014579933 Root 40 : 5.586780182426957 Root 41 : 5.676890694895133 Root 42 : 5.689842330766518 Root 43 : 5.748207061107747 Root 44 : 5.813586969451738 Root 45 : 5.855250798197359 Root 46 : 5.857249994423693 Root 47 : 5.889402864919053 Root 48 : 5.895584776385387 Root 49 : 5.944348805837008 Root 50 : 5.953679694370378 Root 51 : 5.995239788839875 Root 52 : 6.010682576982547 Root 53 : 6.141219051126763 Root 54 : 6.147282600585014 Root 55 : 6.156198593214799 Root 56 : 6.177146525583956 Root 57 : 6.183089536456444 Root 58 : 6.192828029230485 Root 59 : 6.214728607953544 Root 60 : 6.232432646001988 Root 61 : 6.254452494784580 Root 62 : 6.255469485186294 Root 63 : 6.269119810230904 Root 64 : 6.277536680187240 Root 65 : 6.285455727176353 Root 66 : 6.348754413717284 Root 67 : 6.392611641090698 Root 68 : 6.396663251000855 Root 69 : 6.399602910778456 Root 70 : 6.438812524069461 Root 71 : 6.455480869283582 Root 72 : 6.458274295216465 Root 73 : 6.479207075035884 Root 74 : 6.501814089935398 Root 75 : 6.531964829679655 Root 76 : 6.536140048492849 Root 77 : 6.543606327633162 Root 78 : 6.576893703822541 Root 79 : 6.588246402587508 Root 80 : 6.597010513123347 Root 81 : 6.603639566693484 Root 82 : 6.637211792343783 Root 83 : 6.660199099092758 Root 84 : 6.662806843269300 Root 85 : 6.717613590781402 Root 86 : 6.732214235226386 Root 87 : 6.744802182390611 Root 88 : 6.759574300547445 Root 89 : 6.780644951532072 Root 90 : 6.802451863271027 Root 91 : 6.805221532007292 Root 92 : 6.815705008838703 Root 93 : 6.844642107051678 Root 94 : 6.853144779178189 Root 95 : 6.865750373982545 Root 96 : 6.882741812790230 Root 97 : 6.892997409393403 Root 98 : 6.915967446611597 Root 99 : 6.924281394558850 Root 100 : 6.941451695800677 Iteration 2 Dimension 300 NMult 1100 CISAX: IP= 8 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 not converged, maximum delta is 0.004958412181093 Root 10 not converged, maximum delta is 0.004903112479951 Root 11 not converged, maximum delta is 0.002858702560744 Root 12 has converged. Root 13 not converged, maximum delta is 0.020284079324834 Root 14 not converged, maximum delta is 0.161364370511829 Root 15 not converged, maximum delta is 0.183876774993154 Root 16 not converged, maximum delta is 0.001242604358866 Root 17 not converged, maximum delta is 0.005065182561373 Root 18 not converged, maximum delta is 0.004163431638831 Root 19 not converged, maximum delta is 0.001844900372578 Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 not converged, maximum delta is 0.001442559477421 Root 24 has converged. Root 25 has converged. Root 26 not converged, maximum delta is 0.002397728894027 Root 27 not converged, maximum delta is 0.001497860073385 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.003677181507940 Root 31 not converged, maximum delta is 0.003797970633779 Root 32 not converged, maximum delta is 0.021523604215588 Root 33 not converged, maximum delta is 0.015420047083492 Root 34 not converged, maximum delta is 0.004965369719634 Root 35 not converged, maximum delta is 0.004995160135014 Root 36 not converged, maximum delta is 0.004189236737958 Root 37 not converged, maximum delta is 0.002840349073483 Root 38 not converged, maximum delta is 0.003579202400107 Root 39 not converged, maximum delta is 0.001727222461116 Root 40 not converged, maximum delta is 0.001370546947310 Root 41 not converged, maximum delta is 0.001978258306089 Root 42 not converged, maximum delta is 0.001720269620806 Root 43 not converged, maximum delta is 0.002209331717563 Root 44 not converged, maximum delta is 0.002472975786276 Root 45 not converged, maximum delta is 0.016156071313632 Root 46 not converged, maximum delta is 0.019155509629035 Root 47 not converged, maximum delta is 0.008176271605949 Root 48 not converged, maximum delta is 0.006364737424064 Root 49 not converged, maximum delta is 0.003727480019462 Root 50 not converged, maximum delta is 0.003110562885751 Root 51 not converged, maximum delta is 0.001792593689835 Root 52 not converged, maximum delta is 0.002501617632601 Root 53 not converged, maximum delta is 0.027188343717887 Root 54 not converged, maximum delta is 0.014316261402456 Root 55 not converged, maximum delta is 0.018482634815482 Root 56 not converged, maximum delta is 0.006631136694365 Root 57 not converged, maximum delta is 0.010161017964410 Root 58 not converged, maximum delta is 0.009746953442204 Root 59 not converged, maximum delta is 0.009828727138747 Root 60 not converged, maximum delta is 0.009800068583642 Root 61 not converged, maximum delta is 0.148221554564315 Root 62 not converged, maximum delta is 0.055958425670427 Root 63 not converged, maximum delta is 0.012002703702406 Root 64 not converged, maximum delta is 0.017473917607183 Root 65 not converged, maximum delta is 0.011252474406543 Root 66 not converged, maximum delta is 0.002167479969025 Root 67 not converged, maximum delta is 0.009559588413558 Root 68 not converged, maximum delta is 0.022175898917627 Root 69 not converged, maximum delta is 0.047848660386738 Root 70 not converged, maximum delta is 0.008574009835455 Root 71 not converged, maximum delta is 0.044824711961092 Root 72 not converged, maximum delta is 0.046666450903342 Root 73 not converged, maximum delta is 0.004165328629832 Root 74 not converged, maximum delta is 0.001785757992687 Root 75 not converged, maximum delta is 0.016914809590844 Root 76 not converged, maximum delta is 0.016449511618740 Root 77 not converged, maximum delta is 0.011925407142336 Root 78 not converged, maximum delta is 0.004311059690019 Root 79 not converged, maximum delta is 0.007211212207855 Root 80 not converged, maximum delta is 0.016747383007903 Root 81 not converged, maximum delta is 0.006101918005011 Root 82 not converged, maximum delta is 0.009008897088399 Root 83 not converged, maximum delta is 0.081564121054701 Root 84 not converged, maximum delta is 0.136045069129874 Root 85 not converged, maximum delta is 0.007043697605398 Root 86 not converged, maximum delta is 0.009388501342308 Root 87 not converged, maximum delta is 0.011176649529023 Root 88 not converged, maximum delta is 0.007238952764904 Root 89 not converged, maximum delta is 0.004768054068659 Root 90 not converged, maximum delta is 0.043803046722228 Root 91 not converged, maximum delta is 0.037550796614634 Root 92 not converged, maximum delta is 0.023282653915016 Root 93 not converged, maximum delta is 0.015717701285922 Root 94 not converged, maximum delta is 0.021870442632764 Root 95 not converged, maximum delta is 0.027303407197896 Root 96 not converged, maximum delta is 0.020875575983336 Root 97 not converged, maximum delta is 0.007220637560423 Root 98 not converged, maximum delta is 0.004156342528677 Root 99 not converged, maximum delta is 0.003020177640181 Root 100 not converged, maximum delta is 0.003824115115494 Excitation Energies [eV] at current iteration: Root 1 : 1.937544404885700 Change is -0.000528679514320 Root 2 : 2.026422897204075 Change is -0.000761315446238 Root 3 : 2.312229286795789 Change is -0.000569964586933 Root 4 : 2.567237528149145 Change is -0.000775094583667 Root 5 : 2.998379929064351 Change is -0.000664203289451 Root 6 : 3.011793976234883 Change is -0.000762966403074 Root 7 : 3.093383980616384 Change is -0.000566323104954 Root 8 : 3.534218659727669 Change is -0.000929358209550 Root 9 : 3.731321306380956 Change is -0.000749101758686 Root 10 : 3.745043077249111 Change is -0.000664735929627 Root 11 : 3.798277848564958 Change is -0.000811634789422 Root 12 : 3.833694413663473 Change is -0.000412914868001 Root 13 : 3.893333701553783 Change is -0.000687875434862 Root 14 : 3.898241629329342 Change is -0.000922810661611 Root 15 : 3.898512062442654 Change is -0.001044252433510 Root 16 : 3.906486244301649 Change is -0.000299078288256 Root 17 : 4.152372303811585 Change is -0.000601301069492 Root 18 : 4.157035357301107 Change is -0.000837952248289 Root 19 : 4.280433768120811 Change is -0.000969275293592 Root 20 : 4.342338712778308 Change is -0.000803078504010 Root 21 : 4.412786141800156 Change is -0.000655650396615 Root 22 : 4.593879608776638 Change is -0.000851996892607 Root 23 : 4.694513975796518 Change is -0.001003270247775 Root 24 : 4.747354965969780 Change is -0.000789509968443 Root 25 : 4.825125266724999 Change is -0.000715653376182 Root 26 : 4.867144988175029 Change is -0.000633169207830 Root 27 : 4.927425474094872 Change is -0.000511401918229 Root 28 : 5.120927388638379 Change is -0.001086790735493 Root 29 : 5.246934778888941 Change is -0.000727500264204 Root 30 : 5.307916571167746 Change is -0.000673587934021 Root 31 : 5.319739099934511 Change is -0.000698908160717 Root 32 : 5.367840228636909 Change is -0.000974726768429 Root 33 : 5.378121389463661 Change is -0.000556488049878 Root 34 : 5.387022170780644 Change is -0.000901538185944 Root 35 : 5.423417073454996 Change is -0.001127254939791 Root 36 : 5.442360625727762 Change is -0.000939693360898 Root 37 : 5.477389193413284 Change is -0.000839640938829 Root 38 : 5.508931477087468 Change is -0.000767804742159 Root 39 : 5.563858399404142 Change is -0.000876615175792 Root 40 : 5.585767760697210 Change is -0.001012421729748 Root 41 : 5.675830722061162 Change is -0.001059972833970 Root 42 : 5.688724076551152 Change is -0.001118254215366 Root 43 : 5.746825274280106 Change is -0.001381786827641 Root 44 : 5.812878257443372 Change is -0.000708712008366 Root 45 : 5.854006674651275 Change is -0.001244123546083 Root 46 : 5.855841557183139 Change is -0.001408437240555 Root 47 : 5.888224172940389 Change is -0.001178691978664 Root 48 : 5.894060799754858 Change is -0.001523976630529 Root 49 : 5.943111356741165 Change is -0.001237449095844 Root 50 : 5.952497459129352 Change is -0.001182235241025 Root 51 : 5.994051880805857 Change is -0.001187908034018 Root 52 : 6.009840762391931 Change is -0.000841814590616 Root 53 : 6.139516212171495 Change is -0.001702838955268 Root 54 : 6.146126230394881 Change is -0.001156370190133 Root 55 : 6.155093422519591 Change is -0.001105170695208 Root 56 : 6.176105558907373 Change is -0.001040966676583 Root 57 : 6.181669578374355 Change is -0.001419958082089 Root 58 : 6.191368800275536 Change is -0.001459228954949 Root 59 : 6.213501401679812 Change is -0.001227206273733 Root 60 : 6.230832921792351 Change is -0.001599724209637 Root 61 : 6.252697282778549 Change is -0.001755212006032 Root 62 : 6.254844488508840 Change is -0.000624996677453 Root 63 : 6.268204770570945 Change is -0.000915039659960 Root 64 : 6.276194221020220 Change is -0.001342459167021 Root 65 : 6.282721660516239 Change is -0.002734066660114 Root 66 : 6.347437523789976 Change is -0.001316889927308 Root 67 : 6.390786539247771 Change is -0.001825101842927 Root 68 : 6.396204104470320 Change is -0.000459146530535 Root 69 : 6.398217698367273 Change is -0.001385212411183 Root 70 : 6.436339486113876 Change is -0.002473037955586 Root 71 : 6.454410089293450 Change is -0.001070779990131 Root 72 : 6.457012533778312 Change is -0.001261761438153 Root 73 : 6.477872389858861 Change is -0.001334685177022 Root 74 : 6.501454322712211 Change is -0.000359767223188 Root 75 : 6.530639011650490 Change is -0.001325818029165 Root 76 : 6.535017154922121 Change is -0.001122893570728 Root 77 : 6.542597099262588 Change is -0.001009228370573 Root 78 : 6.575415602975913 Change is -0.001478100846628 Root 79 : 6.586975057010505 Change is -0.001271345577002 Root 80 : 6.594931103077753 Change is -0.002079410045593 Root 81 : 6.603070149394081 Change is -0.000569417299403 Root 82 : 6.635349359928179 Change is -0.001862432415604 Root 83 : 6.659558358770831 Change is -0.000640740321927 Root 84 : 6.661335040902091 Change is -0.001471802367210 Root 85 : 6.716340646022616 Change is -0.001272944758786 Root 86 : 6.731082583565142 Change is -0.001131651661244 Root 87 : 6.743557609428959 Change is -0.001244572961652 Root 88 : 6.758161020339825 Change is -0.001413280207620 Root 89 : 6.778838868952238 Change is -0.001806082579835 Root 90 : 6.793391105130508 Change is -0.009060758140518 Root 91 : 6.804023884991800 Change is -0.001197647015493 Root 92 : 6.813618044029297 Change is -0.002086964809407 Root 93 : 6.841386017633980 Change is -0.003256089417697 Root 94 : 6.851577412883792 Change is -0.001567366294398 Root 95 : 6.863951005213480 Change is -0.001799368769065 Root 96 : 6.880031145925508 Change is -0.002710666864722 Root 97 : 6.890679380339372 Change is -0.002318029054031 Root 98 : 6.914933945187697 Change is -0.001033501423899 Root 99 : 6.923358281884430 Change is -0.000923112674420 Root 100 : 6.940654096998419 Change is -0.000797598802258 Iteration 3 Dimension 384 NMult 1184 CISAX: IP= 8 NPass= 1 NMax= 84. CISAX will form 84 AO SS matrices at one time. NMat= 84 NSing= 84. 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 not converged, maximum delta is 0.024004467592795 Root 15 not converged, maximum delta is 0.027042979767873 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 not converged, maximum delta is 0.001059631834366 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 not converged, maximum delta is 0.001221414529695 Root 44 has converged. Root 45 not converged, maximum delta is 0.001058752189122 Root 46 not converged, maximum delta is 0.001690475526288 Root 47 not converged, maximum delta is 0.001861040983004 Root 48 not converged, maximum delta is 0.002151202751835 Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.004025679092911 Root 54 not converged, maximum delta is 0.003170495388682 Root 55 not converged, maximum delta is 0.002618743338636 Root 56 not converged, maximum delta is 0.001223200384808 Root 57 not converged, maximum delta is 0.001487358233050 Root 58 not converged, maximum delta is 0.001942716650545 Root 59 not converged, maximum delta is 0.001491126608016 Root 60 not converged, maximum delta is 0.001617197642485 Root 61 not converged, maximum delta is 0.010810981681884 Root 62 not converged, maximum delta is 0.003988027857725 Root 63 not converged, maximum delta is 0.002125588185592 Root 64 not converged, maximum delta is 0.005303698122081 Root 65 not converged, maximum delta is 0.003740354922488 Root 66 not converged, maximum delta is 0.001444189729921 Root 67 not converged, maximum delta is 0.002115813918721 Root 68 not converged, maximum delta is 0.004528054020596 Root 69 not converged, maximum delta is 0.009795352774318 Root 70 not converged, maximum delta is 0.005135220126618 Root 71 not converged, maximum delta is 0.004900906328637 Root 72 not converged, maximum delta is 0.004074529933560 Root 73 not converged, maximum delta is 0.002715084236336 Root 74 not converged, maximum delta is 0.001631291729240 Root 75 not converged, maximum delta is 0.009154507169804 Root 76 not converged, maximum delta is 0.004719690659130 Root 77 not converged, maximum delta is 0.001724541644496 Root 78 not converged, maximum delta is 0.002123072823036 Root 79 not converged, maximum delta is 0.001643234012583 Root 80 not converged, maximum delta is 0.004296940113271 Root 81 not converged, maximum delta is 0.001600366970287 Root 82 not converged, maximum delta is 0.004379275659958 Root 83 not converged, maximum delta is 0.036467926530039 Root 84 not converged, maximum delta is 0.061637028531908 Root 85 not converged, maximum delta is 0.001963326058492 Root 86 not converged, maximum delta is 0.003274474172382 Root 87 not converged, maximum delta is 0.003475751714645 Root 88 not converged, maximum delta is 0.002234700049815 Root 89 not converged, maximum delta is 0.002471570557381 Root 90 not converged, maximum delta is 0.006760825184267 Root 91 not converged, maximum delta is 0.002259570437904 Root 92 not converged, maximum delta is 0.002914293318772 Root 93 not converged, maximum delta is 0.006137037905280 Root 94 not converged, maximum delta is 0.007005549731268 Root 95 not converged, maximum delta is 0.008635138413703 Root 96 not converged, maximum delta is 0.008163533698651 Root 97 not converged, maximum delta is 0.003503595429573 Root 98 not converged, maximum delta is 0.001770660836531 Root 99 not converged, maximum delta is 0.002025678875797 Root 100 not converged, maximum delta is 0.001982450024694 Excitation Energies [eV] at current iteration: Root 1 : 1.937535947751463 Change is -0.000008457134236 Root 2 : 2.026399808941372 Change is -0.000023088262703 Root 3 : 2.312227313466195 Change is -0.000001973329594 Root 4 : 2.567234536238995 Change is -0.000002991910150 Root 5 : 2.998370404999875 Change is -0.000009524064476 Root 6 : 3.011773032264360 Change is -0.000020943970523 Root 7 : 3.093380779138788 Change is -0.000003201477596 Root 8 : 3.534208443338236 Change is -0.000010216389433 Root 9 : 3.731311278677429 Change is -0.000010027703527 Root 10 : 3.745033878081564 Change is -0.000009199167548 Root 11 : 3.798264864731332 Change is -0.000012983833626 Root 12 : 3.833690596162320 Change is -0.000003817501153 Root 13 : 3.893320197669450 Change is -0.000013503884333 Root 14 : 3.898168786082592 Change is -0.000072843246750 Root 15 : 3.898485469422833 Change is -0.000026593019821 Root 16 : 3.906473996525536 Change is -0.000012247776114 Root 17 : 4.152333683188306 Change is -0.000038620623278 Root 18 : 4.157015412180844 Change is -0.000019945120262 Root 19 : 4.280396276979734 Change is -0.000037491141078 Root 20 : 4.342326388377790 Change is -0.000012324400518 Root 21 : 4.412780321251568 Change is -0.000005820548589 Root 22 : 4.593860388416346 Change is -0.000019220360292 Root 23 : 4.694478413371068 Change is -0.000035562425450 Root 24 : 4.747341108361644 Change is -0.000013857608137 Root 25 : 4.825116416072621 Change is -0.000008850652378 Root 26 : 4.867133985192050 Change is -0.000011002982979 Root 27 : 4.927415670753273 Change is -0.000009803341599 Root 28 : 5.120886482788049 Change is -0.000040905850330 Root 29 : 5.246921580776024 Change is -0.000013198112917 Root 30 : 5.307899847259313 Change is -0.000016723908433 Root 31 : 5.319717938142745 Change is -0.000021161791766 Root 32 : 5.367794693590688 Change is -0.000045535046220 Root 33 : 5.378107561143763 Change is -0.000013828319898 Root 34 : 5.386974308327114 Change is -0.000047862453530 Root 35 : 5.423359699994568 Change is -0.000057373460428 Root 36 : 5.442306937879586 Change is -0.000053687848176 Root 37 : 5.477309628299229 Change is -0.000079565114055 Root 38 : 5.508906019395571 Change is -0.000025457691897 Root 39 : 5.563814907232472 Change is -0.000043492171669 Root 40 : 5.585711550857574 Change is -0.000056209839636 Root 41 : 5.675771066169632 Change is -0.000059655891531 Root 42 : 5.688659861943161 Change is -0.000064214607990 Root 43 : 5.746686997209008 Change is -0.000138277071098 Root 44 : 5.812850588352956 Change is -0.000027669090416 Root 45 : 5.853894477141443 Change is -0.000112197509832 Root 46 : 5.855686241701092 Change is -0.000155315482048 Root 47 : 5.888106928039550 Change is -0.000117244900840 Root 48 : 5.893882688887951 Change is -0.000178110866907 Root 49 : 5.943003348062062 Change is -0.000108008679102 Root 50 : 5.952382393781449 Change is -0.000115065347904 Root 51 : 5.993932442566903 Change is -0.000119438238955 Root 52 : 6.009776112115304 Change is -0.000064650276627 Root 53 : 6.139342311451251 Change is -0.000173900720244 Root 54 : 6.145972522693961 Change is -0.000153707700920 Root 55 : 6.154993034377778 Change is -0.000100388141813 Root 56 : 6.175975968964308 Change is -0.000129589943066 Root 57 : 6.181464596407646 Change is -0.000204981966709 Root 58 : 6.191202323143675 Change is -0.000166477131861 Root 59 : 6.213372947575646 Change is -0.000128454104166 Root 60 : 6.230621142846140 Change is -0.000211778946212 Root 61 : 6.252474342099352 Change is -0.000222940679196 Root 62 : 6.254802033165324 Change is -0.000042455343515 Root 63 : 6.268098602627331 Change is -0.000106167943614 Root 64 : 6.276014114914930 Change is -0.000180106105290 Root 65 : 6.282242997932451 Change is -0.000478662583787 Root 66 : 6.347275060077840 Change is -0.000162463712136 Root 67 : 6.390551051731730 Change is -0.000235487516041 Root 68 : 6.396177640297876 Change is -0.000026464172444 Root 69 : 6.398054923631710 Change is -0.000162774735563 Root 70 : 6.435824006186349 Change is -0.000515479927526 Root 71 : 6.454223496153048 Change is -0.000186593140402 Root 72 : 6.456801723040633 Change is -0.000210810737679 Root 73 : 6.477649430549611 Change is -0.000222959309251 Root 74 : 6.501239907637331 Change is -0.000214415074880 Root 75 : 6.530466451163438 Change is -0.000172560487052 Root 76 : 6.534790811164829 Change is -0.000226343757293 Root 77 : 6.542477590431308 Change is -0.000119508831280 Root 78 : 6.575183893193598 Change is -0.000231709782315 Root 79 : 6.586807681302985 Change is -0.000167375707521 Root 80 : 6.594578068215436 Change is -0.000353034862318 Root 81 : 6.603029116115660 Change is -0.000041033278422 Root 82 : 6.634916564481069 Change is -0.000432795447111 Root 83 : 6.659420801990774 Change is -0.000137556780057 Root 84 : 6.661031725905291 Change is -0.000303314996800 Root 85 : 6.716066943338661 Change is -0.000273702683954 Root 86 : 6.730839221177279 Change is -0.000243362387864 Root 87 : 6.743283898848157 Change is -0.000273710580802 Root 88 : 6.757858123773360 Change is -0.000302896566465 Root 89 : 6.778485194488489 Change is -0.000353674463748 Root 90 : 6.791459994316059 Change is -0.001931110814449 Root 91 : 6.803766826033485 Change is -0.000257058958314 Root 92 : 6.813205193260472 Change is -0.000412850768826 Root 93 : 6.840252519623681 Change is -0.001133498010299 Root 94 : 6.851174337839563 Change is -0.000403075044228 Root 95 : 6.863535972698922 Change is -0.000415032514558 Root 96 : 6.879355317588939 Change is -0.000675828336569 Root 97 : 6.890143985717218 Change is -0.000535394622154 Root 98 : 6.914749530167411 Change is -0.000184415020286 Root 99 : 6.923175783465847 Change is -0.000182498418583 Root 100 : 6.940538293400778 Change is -0.000115803597640 Iteration 4 Dimension 440 NMult 1240 CISAX: IP= 8 NPass= 1 NMax= 56. CISAX will form 56 AO SS matrices at one time. NMat= 56 NSing= 56. 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 not converged, maximum delta is 0.001118588655032 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 not converged, maximum delta is 0.001775782539269 Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.001270659232013 Root 65 not converged, maximum delta is 0.001525543290774 Root 66 has converged. Root 67 not converged, maximum delta is 0.001345415060765 Root 68 has converged. Root 69 not converged, maximum delta is 0.001989608069459 Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.001651676294769 Root 76 not converged, maximum delta is 0.001491126209440 Root 77 has converged. Root 78 not converged, maximum delta is 0.001515788719835 Root 79 has converged. Root 80 not converged, maximum delta is 0.001351203044793 Root 81 has converged. Root 82 not converged, maximum delta is 0.001001636141138 Root 83 not converged, maximum delta is 0.008939112465067 Root 84 not converged, maximum delta is 0.013200446340445 Root 85 not converged, maximum delta is 0.002145423101015 Root 86 not converged, maximum delta is 0.001624497226956 Root 87 not converged, maximum delta is 0.001490727776838 Root 88 not converged, maximum delta is 0.002582987354189 Root 89 not converged, maximum delta is 0.002094178428019 Root 90 not converged, maximum delta is 0.001144966485638 Root 91 not converged, maximum delta is 0.001384797687359 Root 92 not converged, maximum delta is 0.002350959921435 Root 93 not converged, maximum delta is 0.002527271217101 Root 94 not converged, maximum delta is 0.005539535551660 Root 95 not converged, maximum delta is 0.003609312266908 Root 96 not converged, maximum delta is 0.008191816180482 Root 97 not converged, maximum delta is 0.004000024696914 Root 98 not converged, maximum delta is 0.002520337667587 Root 99 not converged, maximum delta is 0.004229114685413 Root 100 not converged, maximum delta is 0.003456920512533 Excitation Energies [eV] at current iteration: Root 1 : 1.937534806097602 Change is -0.000001141653861 Root 2 : 2.026390792057622 Change is -0.000009016883750 Root 3 : 2.312227016703325 Change is -0.000000296762870 Root 4 : 2.567234325878810 Change is -0.000000210360185 Root 5 : 2.998368241129274 Change is -0.000002163870602 Root 6 : 3.011768125050590 Change is -0.000004907213770 Root 7 : 3.093380294689787 Change is -0.000000484449001 Root 8 : 3.534207786996757 Change is -0.000000656341479 Root 9 : 3.731311118714621 Change is -0.000000159962808 Root 10 : 3.745033712658227 Change is -0.000000165423337 Root 11 : 3.798264677159894 Change is -0.000000187571438 Root 12 : 3.833689904069468 Change is -0.000000692092851 Root 13 : 3.893319787738707 Change is -0.000000409930743 Root 14 : 3.898165845136776 Change is -0.000002940945815 Root 15 : 3.898484129587508 Change is -0.000001339835326 Root 16 : 3.906473776933790 Change is -0.000000219591745 Root 17 : 4.152332390316126 Change is -0.000001292872180 Root 18 : 4.157014893995587 Change is -0.000000518185257 Root 19 : 4.280394237558220 Change is -0.000002039421513 Root 20 : 4.342325838546285 Change is -0.000000549831506 Root 21 : 4.412779897234484 Change is -0.000000424017084 Root 22 : 4.593859197747503 Change is -0.000001190668844 Root 23 : 4.694477373338004 Change is -0.000001040033064 Root 24 : 4.747339293762376 Change is -0.000001814599269 Root 25 : 4.825115727957983 Change is -0.000000688114638 Root 26 : 4.867133610856702 Change is -0.000000374335347 Root 27 : 4.927415443486751 Change is -0.000000227266523 Root 28 : 5.120881512201064 Change is -0.000004970586984 Root 29 : 5.246919341759694 Change is -0.000002239016329 Root 30 : 5.307899077862203 Change is -0.000000769397111 Root 31 : 5.319716611219300 Change is -0.000001326923444 Root 32 : 5.367790451677816 Change is -0.000004241912871 Root 33 : 5.378106671270491 Change is -0.000000889873271 Root 34 : 5.386969824275658 Change is -0.000004484051456 Root 35 : 5.423355955295261 Change is -0.000003744699307 Root 36 : 5.442300480577403 Change is -0.000006457302183 Root 37 : 5.477306423325821 Change is -0.000003204973408 Root 38 : 5.508905128782863 Change is -0.000000890612708 Root 39 : 5.563812239211359 Change is -0.000002668021113 Root 40 : 5.585708337750949 Change is -0.000003213106625 Root 41 : 5.675768502298268 Change is -0.000002563871364 Root 42 : 5.688656766591145 Change is -0.000003095352016 Root 43 : 5.746672410515735 Change is -0.000014586693273 Root 44 : 5.812847932874329 Change is -0.000002655478627 Root 45 : 5.853882011924280 Change is -0.000012465217163 Root 46 : 5.855667125083069 Change is -0.000019116618022 Root 47 : 5.888093066985947 Change is -0.000013861053603 Root 48 : 5.893862637724433 Change is -0.000020051163518 Root 49 : 5.942994128643087 Change is -0.000009219418975 Root 50 : 5.952369130182161 Change is -0.000013263599288 Root 51 : 5.993917381182577 Change is -0.000015061384327 Root 52 : 6.009768475330488 Change is -0.000007636784816 Root 53 : 6.139316779222096 Change is -0.000025532229155 Root 54 : 6.145951692793966 Change is -0.000020829899994 Root 55 : 6.154980413397193 Change is -0.000012620980585 Root 56 : 6.175954512477526 Change is -0.000021456486782 Root 57 : 6.181430749267764 Change is -0.000033847139882 Root 58 : 6.191176214174722 Change is -0.000026108968953 Root 59 : 6.213350545912180 Change is -0.000022401663466 Root 60 : 6.230584633049574 Change is -0.000036509796565 Root 61 : 6.252435788485663 Change is -0.000038553613689 Root 62 : 6.254797433532477 Change is -0.000004599632847 Root 63 : 6.268082226330075 Change is -0.000016376297255 Root 64 : 6.275990472546530 Change is -0.000023642368400 Root 65 : 6.282147510974014 Change is -0.000095486958437 Root 66 : 6.347249425181784 Change is -0.000025634896057 Root 67 : 6.390502639357867 Change is -0.000048412373864 Root 68 : 6.396172750722325 Change is -0.000004889575551 Root 69 : 6.398028740843531 Change is -0.000026182788179 Root 70 : 6.435750496050148 Change is -0.000073510136201 Root 71 : 6.454199297579007 Change is -0.000024198574042 Root 72 : 6.456772153422650 Change is -0.000029569617984 Root 73 : 6.477623856048645 Change is -0.000025574500965 Root 74 : 6.501228500896760 Change is -0.000011406740571 Root 75 : 6.530439003566594 Change is -0.000027447596843 Root 76 : 6.534739058473031 Change is -0.000051752691798 Root 77 : 6.542460163461240 Change is -0.000017426970068 Root 78 : 6.575124594834817 Change is -0.000059298358782 Root 79 : 6.586777740893806 Change is -0.000029940409180 Root 80 : 6.594506796202925 Change is -0.000071272012511 Root 81 : 6.603021930651376 Change is -0.000007185464284 Root 82 : 6.634825554581862 Change is -0.000091009899207 Root 83 : 6.659389169476050 Change is -0.000031632514725 Root 84 : 6.660973788474002 Change is -0.000057937431289 Root 85 : 6.715981532498415 Change is -0.000085410840246 Root 86 : 6.730779784747631 Change is -0.000059436429647 Root 87 : 6.743194712086469 Change is -0.000089186761688 Root 88 : 6.757737771528858 Change is -0.000120352244502 Root 89 : 6.778377729304816 Change is -0.000107465183674 Root 90 : 6.791317797816523 Change is -0.000142196499535 Root 91 : 6.803694974372127 Change is -0.000071851661358 Root 92 : 6.813038648246561 Change is -0.000166545013910 Root 93 : 6.839947799365803 Change is -0.000304720257878 Root 94 : 6.850931070263166 Change is -0.000243267576398 Root 95 : 6.863405726536924 Change is -0.000130246161998 Root 96 : 6.878881624116006 Change is -0.000473693472933 Root 97 : 6.889927805624590 Change is -0.000216180092628 Root 98 : 6.914677861853687 Change is -0.000071668313724 Root 99 : 6.923064316277951 Change is -0.000111467187896 Root 100 : 6.940457664759684 Change is -0.000080628641095 Iteration 5 Dimension 469 NMult 1269 CISAX: IP= 8 NPass= 1 NMax= 29. CISAX will form 29 AO SS matrices at one time. NMat= 29 NSing= 29. 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 not converged, maximum delta is 0.001488511391257 Root 79 has converged. Root 80 not converged, maximum delta is 0.001263911532583 Root 81 has converged. Root 82 not converged, maximum delta is 0.001051301736151 Root 83 not converged, maximum delta is 0.002708446704851 Root 84 not converged, maximum delta is 0.003839025509300 Root 85 not converged, maximum delta is 0.001929204782339 Root 86 has converged. Root 87 not converged, maximum delta is 0.002924012177052 Root 88 not converged, maximum delta is 0.001916816338076 Root 89 not converged, maximum delta is 0.003210664167518 Root 90 not converged, maximum delta is 0.002347047787694 Root 91 not converged, maximum delta is 0.001164894994815 Root 92 not converged, maximum delta is 0.003023592490637 Root 93 not converged, maximum delta is 0.001060766894485 Root 94 not converged, maximum delta is 0.004867793474906 Root 95 not converged, maximum delta is 0.002958971603768 Root 96 not converged, maximum delta is 0.008117974241662 Root 97 not converged, maximum delta is 0.003938820623343 Root 98 not converged, maximum delta is 0.003089491747216 Root 99 not converged, maximum delta is 0.006169387826300 Root 100 not converged, maximum delta is 0.005348464061169 Excitation Energies [eV] at current iteration: Root 1 : 1.937534642393930 Change is -0.000000163703672 Root 2 : 2.026389647861790 Change is -0.000001144195832 Root 3 : 2.312226876185173 Change is -0.000000140518152 Root 4 : 2.567234265149150 Change is -0.000000060729660 Root 5 : 2.998368051717855 Change is -0.000000189411419 Root 6 : 3.011767563879137 Change is -0.000000561171453 Root 7 : 3.093380234282446 Change is -0.000000060407342 Root 8 : 3.534207671058341 Change is -0.000000115938417 Root 9 : 3.731311104556698 Change is -0.000000014157923 Root 10 : 3.745033701376701 Change is -0.000000011281526 Root 11 : 3.798264660949155 Change is -0.000000016210738 Root 12 : 3.833689737610845 Change is -0.000000166458624 Root 13 : 3.893319761781741 Change is -0.000000025956966 Root 14 : 3.898165813878182 Change is -0.000000031258594 Root 15 : 3.898484058137533 Change is -0.000000071449975 Root 16 : 3.906473764335401 Change is -0.000000012598389 Root 17 : 4.152332331623953 Change is -0.000000058692174 Root 18 : 4.157014864780717 Change is -0.000000029214870 Root 19 : 4.280394138805248 Change is -0.000000098752972 Root 20 : 4.342325737048251 Change is -0.000000101498034 Root 21 : 4.412779767322010 Change is -0.000000129912473 Root 22 : 4.593859037770239 Change is -0.000000159977264 Root 23 : 4.694477248700014 Change is -0.000000124637990 Root 24 : 4.747339072687907 Change is -0.000000221074468 Root 25 : 4.825115600092759 Change is -0.000000127865224 Root 26 : 4.867133575109977 Change is -0.000000035746725 Root 27 : 4.927415418781331 Change is -0.000000024705420 Root 28 : 5.120881027568400 Change is -0.000000484632665 Root 29 : 5.246918633467127 Change is -0.000000708292567 Root 30 : 5.307899007282524 Change is -0.000000070579679 Root 31 : 5.319716470435758 Change is -0.000000140783542 Root 32 : 5.367790063930912 Change is -0.000000387746905 Root 33 : 5.378106593271179 Change is -0.000000077999312 Root 34 : 5.386969369966624 Change is -0.000000454309034 Root 35 : 5.423355701769479 Change is -0.000000253525782 Root 36 : 5.442300082254958 Change is -0.000000398322445 Root 37 : 5.477306088547378 Change is -0.000000334778443 Root 38 : 5.508905046593441 Change is -0.000000082189422 Root 39 : 5.563812069062124 Change is -0.000000170149235 Root 40 : 5.585708105265532 Change is -0.000000232485417 Root 41 : 5.675768185717572 Change is -0.000000316580696 Root 42 : 5.688656434679476 Change is -0.000000331911669 Root 43 : 5.746671296311696 Change is -0.000001114204040 Root 44 : 5.812847665116923 Change is -0.000000267757406 Root 45 : 5.853881581532577 Change is -0.000000430391703 Root 46 : 5.855665321007727 Change is -0.000001804075341 Root 47 : 5.888092195027545 Change is -0.000000871958402 Root 48 : 5.893861447139189 Change is -0.000001190585243 Root 49 : 5.942992329118871 Change is -0.000001799524217 Root 50 : 5.952367752474921 Change is -0.000001377707240 Root 51 : 5.993914411626093 Change is -0.000002969556483 Root 52 : 6.009767095937562 Change is -0.000001379392927 Root 53 : 6.139314672601524 Change is -0.000002106620571 Root 54 : 6.145949582542128 Change is -0.000002110251838 Root 55 : 6.154979231744981 Change is -0.000001181652213 Root 56 : 6.175953198373055 Change is -0.000001314104471 Root 57 : 6.181425897772974 Change is -0.000004851494790 Root 58 : 6.191173422581709 Change is -0.000002791593013 Root 59 : 6.213348050470890 Change is -0.000002495441289 Root 60 : 6.230581111777374 Change is -0.000003521272200 Root 61 : 6.252429136049277 Change is -0.000006652436386 Root 62 : 6.254796943850288 Change is -0.000000489682190 Root 63 : 6.268079855690230 Change is -0.000002370639845 Root 64 : 6.275986130669748 Change is -0.000004341876781 Root 65 : 6.282131736822133 Change is -0.000015774151881 Root 66 : 6.347245591141799 Change is -0.000003834039985 Root 67 : 6.390493437701224 Change is -0.000009201656642 Root 68 : 6.396171954288323 Change is -0.000000796434002 Root 69 : 6.398023749514899 Change is -0.000004991328632 Root 70 : 6.435743409793068 Change is -0.000007086257080 Root 71 : 6.454196783415109 Change is -0.000002514163897 Root 72 : 6.456768265560240 Change is -0.000003887862410 Root 73 : 6.477619341648539 Change is -0.000004514400106 Root 74 : 6.501227839111420 Change is -0.000000661785341 Root 75 : 6.530433483445472 Change is -0.000005520121122 Root 76 : 6.534726064058011 Change is -0.000012994415020 Root 77 : 6.542457085507605 Change is -0.000003077953635 Root 78 : 6.575097834969823 Change is -0.000026759864994 Root 79 : 6.586770130536319 Change is -0.000007610357486 Root 80 : 6.594480109337887 Change is -0.000026686865038 Root 81 : 6.603020064505571 Change is -0.000001866145805 Root 82 : 6.634804134994575 Change is -0.000021419587286 Root 83 : 6.659379593946515 Change is -0.000009575529536 Root 84 : 6.660957312240520 Change is -0.000016476233482 Root 85 : 6.715945515619761 Change is -0.000036016878655 Root 86 : 6.730763514082480 Change is -0.000016270665151 Root 87 : 6.743142402822453 Change is -0.000052309264015 Root 88 : 6.757678282777406 Change is -0.000059488751452 Root 89 : 6.778310835591627 Change is -0.000066893713188 Root 90 : 6.791265071986712 Change is -0.000052725829812 Root 91 : 6.803664058600400 Change is -0.000030915771728 Root 92 : 6.812929003852275 Change is -0.000109644394287 Root 93 : 6.839868836601538 Change is -0.000078962764265 Root 94 : 6.850752938902482 Change is -0.000178131360684 Root 95 : 6.863332554921223 Change is -0.000073171615701 Root 96 : 6.878509363032898 Change is -0.000372261083108 Root 97 : 6.889783398992933 Change is -0.000144406631657 Root 98 : 6.914620328619353 Change is -0.000057533234334 Root 99 : 6.922924743067171 Change is -0.000139573210781 Root 100 : 6.940375739545338 Change is -0.000081925214345 Iteration 6 Dimension 489 NMult 1289 CISAX: IP= 8 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. 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 0.001208486458562 Root 86 has converged. Root 87 not converged, maximum delta is 0.001856317950502 Root 88 not converged, maximum delta is 0.001027936853846 Root 89 not converged, maximum delta is 0.001204853983601 Root 90 not converged, maximum delta is 0.002428614835230 Root 91 not converged, maximum delta is 0.001165574473473 Root 92 not converged, maximum delta is 0.001556175729050 Root 93 has converged. Root 94 not converged, maximum delta is 0.001415175627293 Root 95 not converged, maximum delta is 0.001428729968282 Root 96 not converged, maximum delta is 0.003196330049790 Root 97 not converged, maximum delta is 0.002329335506111 Root 98 not converged, maximum delta is 0.001441745227565 Root 99 not converged, maximum delta is 0.008126699489981 Root 100 not converged, maximum delta is 0.002943699196806 Excitation Energies [eV] at current iteration: Root 1 : 1.937534601097952 Change is -0.000000041295979 Root 2 : 2.026389376742640 Change is -0.000000271119151 Root 3 : 2.312226778162623 Change is -0.000000098022550 Root 4 : 2.567234220762546 Change is -0.000000044386603 Root 5 : 2.998367825798021 Change is -0.000000225919834 Root 6 : 3.011767270618305 Change is -0.000000293260832 Root 7 : 3.093380185464143 Change is -0.000000048818302 Root 8 : 3.534207642175786 Change is -0.000000028882554 Root 9 : 3.731311098450096 Change is -0.000000006106601 Root 10 : 3.745033687814288 Change is -0.000000013562413 Root 11 : 3.798264655412404 Change is -0.000000005536751 Root 12 : 3.833689614159583 Change is -0.000000123451261 Root 13 : 3.893319751752007 Change is -0.000000010029734 Root 14 : 3.898165809340673 Change is -0.000000004537509 Root 15 : 3.898484056245262 Change is -0.000000001892272 Root 16 : 3.906473755755463 Change is -0.000000008579938 Root 17 : 4.152332321691531 Change is -0.000000009932422 Root 18 : 4.157014850236867 Change is -0.000000014543850 Root 19 : 4.280394121844841 Change is -0.000000016960407 Root 20 : 4.342325691315410 Change is -0.000000045732841 Root 21 : 4.412779702511213 Change is -0.000000064810797 Root 22 : 4.593858955475184 Change is -0.000000082295054 Root 23 : 4.694477207421801 Change is -0.000000041278213 Root 24 : 4.747338976154730 Change is -0.000000096533176 Root 25 : 4.825115549198233 Change is -0.000000050894525 Root 26 : 4.867133562995658 Change is -0.000000012114319 Root 27 : 4.927415407019121 Change is -0.000000011762211 Root 28 : 5.120880714491153 Change is -0.000000313077246 Root 29 : 5.246918254555313 Change is -0.000000378911815 Root 30 : 5.307898980148144 Change is -0.000000027134380 Root 31 : 5.319716435694962 Change is -0.000000034740797 Root 32 : 5.367790001849184 Change is -0.000000062081727 Root 33 : 5.378106575717071 Change is -0.000000017554107 Root 34 : 5.386969289089696 Change is -0.000000080876929 Root 35 : 5.423355621878494 Change is -0.000000079890984 Root 36 : 5.442300024281435 Change is -0.000000057973523 Root 37 : 5.477305953792463 Change is -0.000000134754915 Root 38 : 5.508905020585703 Change is -0.000000026007738 Root 39 : 5.563812040563887 Change is -0.000000028498237 Root 40 : 5.585708075108875 Change is -0.000000030156657 Root 41 : 5.675768110988685 Change is -0.000000074728887 Root 42 : 5.688656382184319 Change is -0.000000052495157 Root 43 : 5.746671149345833 Change is -0.000000146965864 Root 44 : 5.812847624383823 Change is -0.000000040733101 Root 45 : 5.853881514043928 Change is -0.000000067488650 Root 46 : 5.855664996981409 Change is -0.000000324026318 Root 47 : 5.888092030788357 Change is -0.000000164239187 Root 48 : 5.893861235007451 Change is -0.000000212131738 Root 49 : 5.942992014384873 Change is -0.000000314733998 Root 50 : 5.952367322734496 Change is -0.000000429740425 Root 51 : 5.993913883664872 Change is -0.000000527961221 Root 52 : 6.009766947044544 Change is -0.000000148893017 Root 53 : 6.139314349731410 Change is -0.000000322870115 Root 54 : 6.145949418420252 Change is -0.000000164121876 Root 55 : 6.154979015216898 Change is -0.000000216528082 Root 56 : 6.175953109681168 Change is -0.000000088691887 Root 57 : 6.181425350167009 Change is -0.000000547605965 Root 58 : 6.191173059918892 Change is -0.000000362662817 Root 59 : 6.213347813048332 Change is -0.000000237422559 Root 60 : 6.230580782849278 Change is -0.000000328928097 Root 61 : 6.252428723945514 Change is -0.000000412103763 Root 62 : 6.254796876795289 Change is -0.000000067054998 Root 63 : 6.268079663865578 Change is -0.000000191824653 Root 64 : 6.275985855217681 Change is -0.000000275452068 Root 65 : 6.282130895316739 Change is -0.000000841505395 Root 66 : 6.347244945386998 Change is -0.000000645754801 Root 67 : 6.390492798414305 Change is -0.000000639286920 Root 68 : 6.396171847577495 Change is -0.000000106710827 Root 69 : 6.398023513506169 Change is -0.000000236008730 Root 70 : 6.435742178317322 Change is -0.000001231475746 Root 71 : 6.454196147277941 Change is -0.000000636137169 Root 72 : 6.456767793945191 Change is -0.000000471615049 Root 73 : 6.477618543619674 Change is -0.000000798028865 Root 74 : 6.501227731337147 Change is -0.000000107774271 Root 75 : 6.530432813093007 Change is -0.000000670352465 Root 76 : 6.534724522270752 Change is -0.000001541787259 Root 77 : 6.542456527894700 Change is -0.000000557612905 Root 78 : 6.575092385933305 Change is -0.000005449036517 Root 79 : 6.586768111990033 Change is -0.000002018546286 Root 80 : 6.594474323363328 Change is -0.000005785974560 Root 81 : 6.603019583192300 Change is -0.000000481313270 Root 82 : 6.634799957945537 Change is -0.000004177049038 Root 83 : 6.659377211949890 Change is -0.000002381996625 Root 84 : 6.660953713584509 Change is -0.000003598656011 Root 85 : 6.715935642449609 Change is -0.000009873170151 Root 86 : 6.730760681923310 Change is -0.000002832159170 Root 87 : 6.743126603768895 Change is -0.000015799053559 Root 88 : 6.757664144258735 Change is -0.000014138518672 Root 89 : 6.778291704112716 Change is -0.000019131478911 Root 90 : 6.791231622930568 Change is -0.000033449056143 Root 91 : 6.803648377484607 Change is -0.000015681115792 Root 92 : 6.812893594426097 Change is -0.000035409426177 Root 93 : 6.839854548875634 Change is -0.000014287725905 Root 94 : 6.850701316280207 Change is -0.000051622622274 Root 95 : 6.863309081507614 Change is -0.000023473413609 Root 96 : 6.878387682545926 Change is -0.000121680486972 Root 97 : 6.889734352675639 Change is -0.000049046317295 Root 98 : 6.914597382485013 Change is -0.000022946134340 Root 99 : 6.922825390280709 Change is -0.000099352786462 Root 100 : 6.940333406952584 Change is -0.000042332592754 Iteration 7 Dimension 503 NMult 1303 CISAX: IP= 8 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. 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 not converged, maximum delta is 0.001156651778959 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 0.001941675570050 Root 97 not converged, maximum delta is 0.001165093389678 Root 98 not converged, maximum delta is 0.001742139937206 Root 99 not converged, maximum delta is 0.009553596829318 Root 100 not converged, maximum delta is 0.003237546626740 Excitation Energies [eV] at current iteration: Root 1 : 1.937534558892465 Change is -0.000000042205487 Root 2 : 2.026389275184977 Change is -0.000000101557664 Root 3 : 2.312226724891954 Change is -0.000000053270669 Root 4 : 2.567234196043440 Change is -0.000000024719106 Root 5 : 2.998367736086619 Change is -0.000000089711402 Root 6 : 3.011767119522216 Change is -0.000000151096090 Root 7 : 3.093380158198781 Change is -0.000000027265362 Root 8 : 3.534207601967820 Change is -0.000000040207967 Root 9 : 3.731311095808723 Change is -0.000000002641373 Root 10 : 3.745033674066213 Change is -0.000000013748075 Root 11 : 3.798264650644327 Change is -0.000000004768078 Root 12 : 3.833689573676932 Change is -0.000000040482651 Root 13 : 3.893319739354053 Change is -0.000000012397954 Root 14 : 3.898165806908137 Change is -0.000000002432536 Root 15 : 3.898484055329138 Change is -0.000000000916124 Root 16 : 3.906473752640400 Change is -0.000000003115063 Root 17 : 4.152332318849719 Change is -0.000000002841811 Root 18 : 4.157014840575502 Change is -0.000000009661365 Root 19 : 4.280394102869294 Change is -0.000000018975547 Root 20 : 4.342325681485857 Change is -0.000000009829553 Root 21 : 4.412779672412217 Change is -0.000000030098997 Root 22 : 4.593858900055769 Change is -0.000000055419416 Root 23 : 4.694477193400881 Change is -0.000000014020920 Root 24 : 4.747338917193589 Change is -0.000000058961142 Root 25 : 4.825115533029508 Change is -0.000000016168725 Root 26 : 4.867133561290706 Change is -0.000000001704952 Root 27 : 4.927415402106226 Change is -0.000000004912894 Root 28 : 5.120880618678820 Change is -0.000000095812333 Root 29 : 5.246918101923583 Change is -0.000000152631730 Root 30 : 5.307898972848366 Change is -0.000000007299778 Root 31 : 5.319716415445050 Change is -0.000000020249912 Root 32 : 5.367789980596074 Change is -0.000000021253111 Root 33 : 5.378106566947286 Change is -0.000000008769785 Root 34 : 5.386969234450222 Change is -0.000000054639474 Root 35 : 5.423355596038499 Change is -0.000000025839995 Root 36 : 5.442300007068586 Change is -0.000000017212849 Root 37 : 5.477305931861437 Change is -0.000000021931026 Root 38 : 5.508905000921705 Change is -0.000000019663999 Root 39 : 5.563812025965759 Change is -0.000000014598127 Root 40 : 5.585708059266715 Change is -0.000000015842161 Root 41 : 5.675768066481378 Change is -0.000000044507306 Root 42 : 5.688656316994567 Change is -0.000000065189752 Root 43 : 5.746671111041704 Change is -0.000000038304129 Root 44 : 5.812847611396630 Change is -0.000000012987192 Root 45 : 5.853881481807994 Change is -0.000000032235933 Root 46 : 5.855664908645370 Change is -0.000000088336040 Root 47 : 5.888091947797143 Change is -0.000000082991214 Root 48 : 5.893861135375687 Change is -0.000000099631764 Root 49 : 5.942991941176087 Change is -0.000000073208786 Root 50 : 5.952367189005535 Change is -0.000000133728960 Root 51 : 5.993913703423531 Change is -0.000000180241341 Root 52 : 6.009766905239854 Change is -0.000000041804691 Root 53 : 6.139314175658649 Change is -0.000000174072760 Root 54 : 6.145949342562190 Change is -0.000000075858062 Root 55 : 6.154978915347661 Change is -0.000000099869237 Root 56 : 6.175953070029756 Change is -0.000000039651412 Root 57 : 6.181425111835676 Change is -0.000000238331333 Root 58 : 6.191172933097043 Change is -0.000000126821849 Root 59 : 6.213347734663713 Change is -0.000000078384619 Root 60 : 6.230580675181951 Change is -0.000000107667327 Root 61 : 6.252428628096488 Change is -0.000000095849027 Root 62 : 6.254796862885797 Change is -0.000000013909492 Root 63 : 6.268079621067419 Change is -0.000000042798158 Root 64 : 6.275985802856597 Change is -0.000000052361084 Root 65 : 6.282130723792527 Change is -0.000000171524212 Root 66 : 6.347244788459121 Change is -0.000000156927877 Root 67 : 6.390492647690455 Change is -0.000000150723850 Root 68 : 6.396171814082403 Change is -0.000000033495092 Root 69 : 6.398023448007277 Change is -0.000000065498893 Root 70 : 6.435741708787014 Change is -0.000000469530308 Root 71 : 6.454195970930590 Change is -0.000000176347351 Root 72 : 6.456767684557192 Change is -0.000000109387998 Root 73 : 6.477618476827716 Change is -0.000000066791958 Root 74 : 6.501227638662948 Change is -0.000000092674199 Root 75 : 6.530432682599372 Change is -0.000000130493635 Root 76 : 6.534724059309108 Change is -0.000000462961645 Root 77 : 6.542456358769459 Change is -0.000000169125241 Root 78 : 6.575091706463409 Change is -0.000000679469897 Root 79 : 6.586767684426148 Change is -0.000000427563886 Root 80 : 6.594473557544483 Change is -0.000000765818844 Root 81 : 6.603019520557515 Change is -0.000000062634786 Root 82 : 6.634799512429536 Change is -0.000000445516000 Root 83 : 6.659376869067230 Change is -0.000000342882660 Root 84 : 6.660953291597463 Change is -0.000000421987047 Root 85 : 6.715933022082483 Change is -0.000002620367127 Root 86 : 6.730759775757672 Change is -0.000000906165638 Root 87 : 6.743121480638082 Change is -0.000005123130813 Root 88 : 6.757660077833663 Change is -0.000004066425072 Root 89 : 6.778287982970249 Change is -0.000003721142467 Root 90 : 6.791218864916561 Change is -0.000012758014007 Root 91 : 6.803641911306358 Change is -0.000006466178249 Root 92 : 6.812883325669192 Change is -0.000010268756905 Root 93 : 6.839852978686391 Change is -0.000001570189242 Root 94 : 6.850688417277091 Change is -0.000012899003117 Root 95 : 6.863300625902303 Change is -0.000008455605311 Root 96 : 6.878355706345713 Change is -0.000031976200214 Root 97 : 6.889716078787824 Change is -0.000018273887814 Root 98 : 6.914589842365454 Change is -0.000007540119559 Root 99 : 6.922753120725102 Change is -0.000072269555607 Root 100 : 6.940312872534461 Change is -0.000020534418123 Iteration 8 Dimension 509 NMult 1309 CISAX: IP= 1 NPass= 1 NMax= 6. CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 6. 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 0.001273038947907 Root 98 not converged, maximum delta is 0.001393395918128 Root 99 not converged, maximum delta is 0.007921638828184 Root 100 not converged, maximum delta is 0.003524044294375 Excitation Energies [eV] at current iteration: Root 1 : 1.937534538065466 Change is -0.000000020826999 Root 2 : 2.026389252894401 Change is -0.000000022290575 Root 3 : 2.312226711551856 Change is -0.000000013340098 Root 4 : 2.567234188665928 Change is -0.000000007377512 Root 5 : 2.998367716959327 Change is -0.000000019127292 Root 6 : 3.011767088491968 Change is -0.000000031030247 Root 7 : 3.093380136012637 Change is -0.000000022186144 Root 8 : 3.534207583499654 Change is -0.000000018468165 Root 9 : 3.731311095296133 Change is -0.000000000512590 Root 10 : 3.745033670850327 Change is -0.000000003215886 Root 11 : 3.798264649516858 Change is -0.000000001127469 Root 12 : 3.833689525108168 Change is -0.000000048568764 Root 13 : 3.893319732600212 Change is -0.000000006753841 Root 14 : 3.898165805914827 Change is -0.000000000993310 Root 15 : 3.898484055132902 Change is -0.000000000196236 Root 16 : 3.906473750930205 Change is -0.000000001710196 Root 17 : 4.152332316635368 Change is -0.000000002214352 Root 18 : 4.157014836250912 Change is -0.000000004324590 Root 19 : 4.280394095504247 Change is -0.000000007365047 Root 20 : 4.342325666116341 Change is -0.000000015369515 Root 21 : 4.412779656503815 Change is -0.000000015908402 Root 22 : 4.593858891843414 Change is -0.000000008212354 Root 23 : 4.694477184063045 Change is -0.000000009337836 Root 24 : 4.747338881628370 Change is -0.000000035565218 Root 25 : 4.825115519571392 Change is -0.000000013458117 Root 26 : 4.867133560236797 Change is -0.000000001053909 Root 27 : 4.927415400683421 Change is -0.000000001422806 Root 28 : 5.120880581996464 Change is -0.000000036682356 Root 29 : 5.246918085899485 Change is -0.000000016024098 Root 30 : 5.307898971457445 Change is -0.000000001390921 Root 31 : 5.319716409000201 Change is -0.000000006444848 Root 32 : 5.367789972599754 Change is -0.000000007996320 Root 33 : 5.378106566199615 Change is -0.000000000747671 Root 34 : 5.386969218924313 Change is -0.000000015525909 Root 35 : 5.423355591457317 Change is -0.000000004581183 Root 36 : 5.442299999839915 Change is -0.000000007228671 Root 37 : 5.477305921352194 Change is -0.000000010509243 Root 38 : 5.508904993829886 Change is -0.000000007091819 Root 39 : 5.563812019570834 Change is -0.000000006394925 Root 40 : 5.585708052562601 Change is -0.000000006704113 Root 41 : 5.675768055538746 Change is -0.000000010942633 Root 42 : 5.688656279393281 Change is -0.000000037601286 Root 43 : 5.746671096395871 Change is -0.000000014645832 Root 44 : 5.812847602682941 Change is -0.000000008713689 Root 45 : 5.853881478627540 Change is -0.000000003180454 Root 46 : 5.855664873774015 Change is -0.000000034871354 Root 47 : 5.888091923283350 Change is -0.000000024513793 Root 48 : 5.893861101185460 Change is -0.000000034190226 Root 49 : 5.942991893216614 Change is -0.000000047959474 Root 50 : 5.952367143808078 Change is -0.000000045197458 Root 51 : 5.993913626745831 Change is -0.000000076677700 Root 52 : 6.009766902087491 Change is -0.000000003152362 Root 53 : 6.139314137172564 Change is -0.000000038486086 Root 54 : 6.145949277033041 Change is -0.000000065529149 Root 55 : 6.154978876823510 Change is -0.000000038524151 Root 56 : 6.175953063185425 Change is -0.000000006844331 Root 57 : 6.181425066034544 Change is -0.000000045801132 Root 58 : 6.191172903316160 Change is -0.000000029780883 Root 59 : 6.213347690931529 Change is -0.000000043732183 Root 60 : 6.230580582168223 Change is -0.000000093013727 Root 61 : 6.252428585707697 Change is -0.000000042388790 Root 62 : 6.254796855654365 Change is -0.000000007231432 Root 63 : 6.268079613357171 Change is -0.000000007710248 Root 64 : 6.275985782030713 Change is -0.000000020825884 Root 65 : 6.282130682880813 Change is -0.000000040911714 Root 66 : 6.347244764559478 Change is -0.000000023899643 Root 67 : 6.390492619307991 Change is -0.000000028382464 Root 68 : 6.396171782405659 Change is -0.000000031676744 Root 69 : 6.398023418108346 Change is -0.000000029898932 Root 70 : 6.435741478129362 Change is -0.000000230657652 Root 71 : 6.454195889350937 Change is -0.000000081579653 Root 72 : 6.456767581845381 Change is -0.000000102711812 Root 73 : 6.477618463482060 Change is -0.000000013345656 Root 74 : 6.501227544097226 Change is -0.000000094565722 Root 75 : 6.530432614085949 Change is -0.000000068513422 Root 76 : 6.534723981912402 Change is -0.000000077396706 Root 77 : 6.542456277217079 Change is -0.000000081552380 Root 78 : 6.575091553208022 Change is -0.000000153255387 Root 79 : 6.586767540266460 Change is -0.000000144159688 Root 80 : 6.594473529778625 Change is -0.000000027765858 Root 81 : 6.603019516750146 Change is -0.000000003807368 Root 82 : 6.634799461317261 Change is -0.000000051112276 Root 83 : 6.659376832574116 Change is -0.000000036493113 Root 84 : 6.660953237906744 Change is -0.000000053690718 Root 85 : 6.715932603276183 Change is -0.000000418806300 Root 86 : 6.730759613971714 Change is -0.000000161785958 Root 87 : 6.743120244918350 Change is -0.000001235719732 Root 88 : 6.757659251444443 Change is -0.000000826389219 Root 89 : 6.778287909463769 Change is -0.000000073506480 Root 90 : 6.791212651863188 Change is -0.000006213053373 Root 91 : 6.803641502995644 Change is -0.000000408310714 Root 92 : 6.812882249627862 Change is -0.000001076041329 Root 93 : 6.839852315181608 Change is -0.000000663504783 Root 94 : 6.850686675446985 Change is -0.000001741830106 Root 95 : 6.863298942528170 Change is -0.000001683374133 Root 96 : 6.878346652369923 Change is -0.000009053975790 Root 97 : 6.889706664787633 Change is -0.000009414000191 Root 98 : 6.914585884348330 Change is -0.000003958017123 Root 99 : 6.922695731136904 Change is -0.000057389588198 Root 100 : 6.940301098177453 Change is -0.000011774357008 Iteration 9 Dimension 513 NMult 1313 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 0.001041908822009 Root 98 has converged. Root 99 not converged, maximum delta is 0.004290257372138 Root 100 not converged, maximum delta is 0.003139061533788 Excitation Energies [eV] at current iteration: Root 1 : 1.937534531642764 Change is -0.000000006422702 Root 2 : 2.026389242052882 Change is -0.000000010841520 Root 3 : 2.312226695515596 Change is -0.000000016036260 Root 4 : 2.567234186294187 Change is -0.000000002371741 Root 5 : 2.998367702369900 Change is -0.000000014589427 Root 6 : 3.011767052664872 Change is -0.000000035827096 Root 7 : 3.093380117067020 Change is -0.000000018945617 Root 8 : 3.534207577580602 Change is -0.000000005919053 Root 9 : 3.731311095156211 Change is -0.000000000139922 Root 10 : 3.745033669607142 Change is -0.000000001243186 Root 11 : 3.798264649019919 Change is -0.000000000496939 Root 12 : 3.833689502381378 Change is -0.000000022726790 Root 13 : 3.893319731999544 Change is -0.000000000600668 Root 14 : 3.898165804843185 Change is -0.000000001071642 Root 15 : 3.898484054772723 Change is -0.000000000360179 Root 16 : 3.906473750378633 Change is -0.000000000551572 Root 17 : 4.152332315160435 Change is -0.000000001474933 Root 18 : 4.157014831269998 Change is -0.000000004980914 Root 19 : 4.280394094638780 Change is -0.000000000865467 Root 20 : 4.342325658171545 Change is -0.000000007944796 Root 21 : 4.412779651145723 Change is -0.000000005358092 Root 22 : 4.593858883957957 Change is -0.000000007885458 Root 23 : 4.694477181531214 Change is -0.000000002531832 Root 24 : 4.747338879801390 Change is -0.000000001826981 Root 25 : 4.825115509740012 Change is -0.000000009831379 Root 26 : 4.867133558748599 Change is -0.000000001488197 Root 27 : 4.927415399817337 Change is -0.000000000866083 Root 28 : 5.120880575442852 Change is -0.000000006553612 Root 29 : 5.246918046474585 Change is -0.000000039424900 Root 30 : 5.307898968641627 Change is -0.000000002815817 Root 31 : 5.319716405779903 Change is -0.000000003220299 Root 32 : 5.367789953819758 Change is -0.000000018779996 Root 33 : 5.378106564017457 Change is -0.000000002182158 Root 34 : 5.386969214366877 Change is -0.000000004557437 Root 35 : 5.423355585915385 Change is -0.000000005541932 Root 36 : 5.442299982452257 Change is -0.000000017387658 Root 37 : 5.477305919807947 Change is -0.000000001544247 Root 38 : 5.508904992141129 Change is -0.000000001688756 Root 39 : 5.563812014124832 Change is -0.000000005446002 Root 40 : 5.585708045483763 Change is -0.000000007078838 Root 41 : 5.675768032968505 Change is -0.000000022570241 Root 42 : 5.688656263491824 Change is -0.000000015901456 Root 43 : 5.746671093292615 Change is -0.000000003103256 Root 44 : 5.812847600291691 Change is -0.000000002391250 Root 45 : 5.853881476349901 Change is -0.000000002277639 Root 46 : 5.855664838337094 Change is -0.000000035436921 Root 47 : 5.888091918460591 Change is -0.000000004822759 Root 48 : 5.893861079171304 Change is -0.000000022014156 Root 49 : 5.942991833550582 Change is -0.000000059666031 Root 50 : 5.952367100841405 Change is -0.000000042966673 Root 51 : 5.993913591906590 Change is -0.000000034839240 Root 52 : 6.009766901621714 Change is -0.000000000465777 Root 53 : 6.139314119047002 Change is -0.000000018125562 Root 54 : 6.145949246094669 Change is -0.000000030938372 Root 55 : 6.154978859660273 Change is -0.000000017163236 Root 56 : 6.175953047697044 Change is -0.000000015488380 Root 57 : 6.181425055782817 Change is -0.000000010251728 Root 58 : 6.191172894867955 Change is -0.000000008448205 Root 59 : 6.213347675519604 Change is -0.000000015411925 Root 60 : 6.230580500465925 Change is -0.000000081702298 Root 61 : 6.252428566198777 Change is -0.000000019508920 Root 62 : 6.254796849116121 Change is -0.000000006538244 Root 63 : 6.268079603477889 Change is -0.000000009879282 Root 64 : 6.275985774297908 Change is -0.000000007732804 Root 65 : 6.282130666029587 Change is -0.000000016851225 Root 66 : 6.347244749395967 Change is -0.000000015163510 Root 67 : 6.390492615219165 Change is -0.000000004088826 Root 68 : 6.396171780430031 Change is -0.000000001975629 Root 69 : 6.398023412312148 Change is -0.000000005796197 Root 70 : 6.435741394035317 Change is -0.000000084094045 Root 71 : 6.454195834570589 Change is -0.000000054780348 Root 72 : 6.456767526779385 Change is -0.000000055065996 Root 73 : 6.477618461095840 Change is -0.000000002386220 Root 74 : 6.501227535957089 Change is -0.000000008140138 Root 75 : 6.530432570331801 Change is -0.000000043754149 Root 76 : 6.534723952758918 Change is -0.000000029153482 Root 77 : 6.542456213328356 Change is -0.000000063888722 Root 78 : 6.575091467960371 Change is -0.000000085247650 Root 79 : 6.586767436457044 Change is -0.000000103809416 Root 80 : 6.594473505673370 Change is -0.000000024105256 Root 81 : 6.603019509500909 Change is -0.000000007249238 Root 82 : 6.634799436904189 Change is -0.000000024413072 Root 83 : 6.659376811763738 Change is -0.000000020810378 Root 84 : 6.660953220009483 Change is -0.000000017897262 Root 85 : 6.715932436617131 Change is -0.000000166659051 Root 86 : 6.730759551354391 Change is -0.000000062617324 Root 87 : 6.743119803283341 Change is -0.000000441635008 Root 88 : 6.757658912540636 Change is -0.000000338903807 Root 89 : 6.778287810070835 Change is -0.000000099392934 Root 90 : 6.791212600566990 Change is -0.000000051296198 Root 91 : 6.803641466202486 Change is -0.000000036793158 Root 92 : 6.812881699920528 Change is -0.000000549707335 Root 93 : 6.839852123501522 Change is -0.000000191680086 Root 94 : 6.850686553778667 Change is -0.000000121668318 Root 95 : 6.863298341816082 Change is -0.000000600712087 Root 96 : 6.878344524435932 Change is -0.000002127933991 Root 97 : 6.889701935172762 Change is -0.000004729614871 Root 98 : 6.914583979416105 Change is -0.000001904932225 Root 99 : 6.922661672634058 Change is -0.000034058502846 Root 100 : 6.940293835628028 Change is -0.000007262549425 Iteration 10 Dimension 516 NMult 1316 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 0.001648763525501 Root 100 not converged, maximum delta is 0.002024354529529 Excitation Energies [eV] at current iteration: Root 1 : 1.937534525111541 Change is -0.000000006531223 Root 2 : 2.026389238266078 Change is -0.000000003786803 Root 3 : 2.312226684543701 Change is -0.000000010971895 Root 4 : 2.567234185456617 Change is -0.000000000837570 Root 5 : 2.998367689623990 Change is -0.000000012745910 Root 6 : 3.011767038496949 Change is -0.000000014167923 Root 7 : 3.093380100671123 Change is -0.000000016395897 Root 8 : 3.534207573290853 Change is -0.000000004289749 Root 9 : 3.731311094703683 Change is -0.000000000452528 Root 10 : 3.745033668963891 Change is -0.000000000643251 Root 11 : 3.798264648421268 Change is -0.000000000598651 Root 12 : 3.833689497385004 Change is -0.000000004996374 Root 13 : 3.893319730734764 Change is -0.000000001264780 Root 14 : 3.898165804789509 Change is -0.000000000053675 Root 15 : 3.898484054609693 Change is -0.000000000163031 Root 16 : 3.906473749893779 Change is -0.000000000484854 Root 17 : 4.152332314755013 Change is -0.000000000405422 Root 18 : 4.157014826927990 Change is -0.000000004342008 Root 19 : 4.280394091986648 Change is -0.000000002652131 Root 20 : 4.342325645629577 Change is -0.000000012541968 Root 21 : 4.412779646078442 Change is -0.000000005067281 Root 22 : 4.593858880767549 Change is -0.000000003190407 Root 23 : 4.694477179888595 Change is -0.000000001642619 Root 24 : 4.747338837882659 Change is -0.000000041918731 Root 25 : 4.825115496792155 Change is -0.000000012947858 Root 26 : 4.867133557394611 Change is -0.000000001353988 Root 27 : 4.927415399102879 Change is -0.000000000714459 Root 28 : 5.120880533225655 Change is -0.000000042217197 Root 29 : 5.246918012972215 Change is -0.000000033502369 Root 30 : 5.307898964498279 Change is -0.000000004143348 Root 31 : 5.319716403574835 Change is -0.000000002205068 Root 32 : 5.367789945168279 Change is -0.000000008651479 Root 33 : 5.378106562854182 Change is -0.000000001163275 Root 34 : 5.386969212344014 Change is -0.000000002022863 Root 35 : 5.423355574577974 Change is -0.000000011337411 Root 36 : 5.442299972125402 Change is -0.000000010326855 Root 37 : 5.477305919076738 Change is -0.000000000731209 Root 38 : 5.508904991994679 Change is -0.000000000146451 Root 39 : 5.563812011243009 Change is -0.000000002881823 Root 40 : 5.585708028401525 Change is -0.000000017082238 Root 41 : 5.675768022489793 Change is -0.000000010478712 Root 42 : 5.688656248515046 Change is -0.000000014976778 Root 43 : 5.746671086244095 Change is -0.000000007048521 Root 44 : 5.812847599384954 Change is -0.000000000906737 Root 45 : 5.853881473123640 Change is -0.000000003226262 Root 46 : 5.855664823050035 Change is -0.000000015287059 Root 47 : 5.888091905765165 Change is -0.000000012695425 Root 48 : 5.893861041582332 Change is -0.000000037588973 Root 49 : 5.942991780841947 Change is -0.000000052708636 Root 50 : 5.952367065079143 Change is -0.000000035762262 Root 51 : 5.993913581248088 Change is -0.000000010658503 Root 52 : 6.009766890686786 Change is -0.000000010934929 Root 53 : 6.139314106770053 Change is -0.000000012276949 Root 54 : 6.145949239415839 Change is -0.000000006678830 Root 55 : 6.154978855973218 Change is -0.000000003687056 Root 56 : 6.175953034452641 Change is -0.000000013244404 Root 57 : 6.181425046416459 Change is -0.000000009366358 Root 58 : 6.191172887904663 Change is -0.000000006963292 Root 59 : 6.213347673317863 Change is -0.000000002201742 Root 60 : 6.230580459946342 Change is -0.000000040519583 Root 61 : 6.252428556760884 Change is -0.000000009437894 Root 62 : 6.254796845871025 Change is -0.000000003245096 Root 63 : 6.268079598007611 Change is -0.000000005470278 Root 64 : 6.275985770039473 Change is -0.000000004258436 Root 65 : 6.282130651363168 Change is -0.000000014666419 Root 66 : 6.347244733730414 Change is -0.000000015665554 Root 67 : 6.390492615016641 Change is -0.000000000202523 Root 68 : 6.396171779251897 Change is -0.000000001178134 Root 69 : 6.398023410762971 Change is -0.000000001549177 Root 70 : 6.435741307843776 Change is -0.000000086191542 Root 71 : 6.454195815513881 Change is -0.000000019056708 Root 72 : 6.456767482672019 Change is -0.000000044107366 Root 73 : 6.477618460466502 Change is -0.000000000629339 Root 74 : 6.501227527954722 Change is -0.000000008002367 Root 75 : 6.530432555915158 Change is -0.000000014416643 Root 76 : 6.534723938075328 Change is -0.000000014683590 Root 77 : 6.542456182842412 Change is -0.000000030485945 Root 78 : 6.575091416976211 Change is -0.000000050984160 Root 79 : 6.586767365432772 Change is -0.000000071024272 Root 80 : 6.594473483902420 Change is -0.000000021770950 Root 81 : 6.603019507905794 Change is -0.000000001595115 Root 82 : 6.634799421772761 Change is -0.000000015131429 Root 83 : 6.659376802114523 Change is -0.000000009649215 Root 84 : 6.660953212906228 Change is -0.000000007103254 Root 85 : 6.715932374627910 Change is -0.000000061989221 Root 86 : 6.730759508589992 Change is -0.000000042764398 Root 87 : 6.743119632308168 Change is -0.000000170975174 Root 88 : 6.757658749195389 Change is -0.000000163345248 Root 89 : 6.778287697141761 Change is -0.000000112929074 Root 90 : 6.791212568306220 Change is -0.000000032260770 Root 91 : 6.803641449514417 Change is -0.000000016688070 Root 92 : 6.812881255539326 Change is -0.000000444381202 Root 93 : 6.839852061627610 Change is -0.000000061873912 Root 94 : 6.850686506418791 Change is -0.000000047359876 Root 95 : 6.863298175879368 Change is -0.000000165936714 Root 96 : 6.878343750232412 Change is -0.000000774203520 Root 97 : 6.889699955110225 Change is -0.000001980062538 Root 98 : 6.914583432585960 Change is -0.000000546830145 Root 99 : 6.922647519754068 Change is -0.000014152879991 Root 100 : 6.940289935044018 Change is -0.000003900584009 Iteration 11 Dimension 518 NMult 1318 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 0.001130584524094 Excitation Energies [eV] at current iteration: Root 1 : 1.937534520381938 Change is -0.000000004729604 Root 2 : 2.026389231601022 Change is -0.000000006665057 Root 3 : 2.312226683036926 Change is -0.000000001506776 Root 4 : 2.567234185450499 Change is -0.000000000006118 Root 5 : 2.998367688325624 Change is -0.000000001298367 Root 6 : 3.011767026216875 Change is -0.000000012280074 Root 7 : 3.093380100122094 Change is -0.000000000549029 Root 8 : 3.534207571848979 Change is -0.000000001441874 Root 9 : 3.731311094433465 Change is -0.000000000270218 Root 10 : 3.745033668330909 Change is -0.000000000632982 Root 11 : 3.798264648174934 Change is -0.000000000246334 Root 12 : 3.833689481837387 Change is -0.000000015547617 Root 13 : 3.893319730328722 Change is -0.000000000406042 Root 14 : 3.898165804764783 Change is -0.000000000024726 Root 15 : 3.898484054561024 Change is -0.000000000048669 Root 16 : 3.906473749876135 Change is -0.000000000017645 Root 17 : 4.152332314581837 Change is -0.000000000173175 Root 18 : 4.157014826190747 Change is -0.000000000737243 Root 19 : 4.280394089236069 Change is -0.000000002750580 Root 20 : 4.342325638418482 Change is -0.000000007211095 Root 21 : 4.412779643654233 Change is -0.000000002424210 Root 22 : 4.593858878860694 Change is -0.000000001906854 Root 23 : 4.694477174933766 Change is -0.000000004954828 Root 24 : 4.747338814957761 Change is -0.000000022924898 Root 25 : 4.825115494819211 Change is -0.000000001972944 Root 26 : 4.867133556908268 Change is -0.000000000486344 Root 27 : 4.927415398449141 Change is -0.000000000653738 Root 28 : 5.120880492581217 Change is -0.000000040644438 Root 29 : 5.246918008781859 Change is -0.000000004190357 Root 30 : 5.307898964014576 Change is -0.000000000483703 Root 31 : 5.319716403194560 Change is -0.000000000380274 Root 32 : 5.367789944544540 Change is -0.000000000623740 Root 33 : 5.378106562847092 Change is -0.000000000007090 Root 34 : 5.386969211149886 Change is -0.000000001194128 Root 35 : 5.423355574206526 Change is -0.000000000371448 Root 36 : 5.442299967754880 Change is -0.000000004370522 Root 37 : 5.477305918939491 Change is -0.000000000137247 Root 38 : 5.508904991443718 Change is -0.000000000550960 Root 39 : 5.563812011183436 Change is -0.000000000059573 Root 40 : 5.585708024856817 Change is -0.000000003544708 Root 41 : 5.675768019087747 Change is -0.000000003402046 Root 42 : 5.688656239619280 Change is -0.000000008895766 Root 43 : 5.746671083718150 Change is -0.000000002525944 Root 44 : 5.812847597089064 Change is -0.000000002295890 Root 45 : 5.853881471216289 Change is -0.000000001907351 Root 46 : 5.855664817657537 Change is -0.000000005392498 Root 47 : 5.888091887636011 Change is -0.000000018129154 Root 48 : 5.893861006578886 Change is -0.000000035003446 Root 49 : 5.942991748786770 Change is -0.000000032055177 Root 50 : 5.952367040129412 Change is -0.000000024949731 Root 51 : 5.993913578578789 Change is -0.000000002669299 Root 52 : 6.009766864424421 Change is -0.000000026262365 Root 53 : 6.139314082963576 Change is -0.000000023806477 Root 54 : 6.145949235250497 Change is -0.000000004165342 Root 55 : 6.154978855369664 Change is -0.000000000603555 Root 56 : 6.175953031335129 Change is -0.000000003117511 Root 57 : 6.181425044002494 Change is -0.000000002413965 Root 58 : 6.191172878921079 Change is -0.000000008983584 Root 59 : 6.213347662274998 Change is -0.000000011042864 Root 60 : 6.230580415871248 Change is -0.000000044075094 Root 61 : 6.252428551306643 Change is -0.000000005454241 Root 62 : 6.254796844924248 Change is -0.000000000946777 Root 63 : 6.268079596437486 Change is -0.000000001570125 Root 64 : 6.275985765672769 Change is -0.000000004366704 Root 65 : 6.282130642600939 Change is -0.000000008762230 Root 66 : 6.347244730295169 Change is -0.000000003435245 Root 67 : 6.390492614402315 Change is -0.000000000614326 Root 68 : 6.396171778705039 Change is -0.000000000546858 Root 69 : 6.398023409195689 Change is -0.000000001567282 Root 70 : 6.435741264312584 Change is -0.000000043531192 Root 71 : 6.454195813666234 Change is -0.000000001847647 Root 72 : 6.456767469028129 Change is -0.000000013643890 Root 73 : 6.477618458454198 Change is -0.000000002012304 Root 74 : 6.501227519085977 Change is -0.000000008868745 Root 75 : 6.530432551688833 Change is -0.000000004226325 Root 76 : 6.534723930033197 Change is -0.000000008042132 Root 77 : 6.542456174626031 Change is -0.000000008216381 Root 78 : 6.575091395324881 Change is -0.000000021651330 Root 79 : 6.586767330959160 Change is -0.000000034473612 Root 80 : 6.594473462797287 Change is -0.000000021105133 Root 81 : 6.603019505769392 Change is -0.000000002136401 Root 82 : 6.634799412238582 Change is -0.000000009534179 Root 83 : 6.659376800470086 Change is -0.000000001644437 Root 84 : 6.660953204486869 Change is -0.000000008419359 Root 85 : 6.715932363401954 Change is -0.000000011225956 Root 86 : 6.730759493690138 Change is -0.000000014899854 Root 87 : 6.743119541918244 Change is -0.000000090389924 Root 88 : 6.757658685875509 Change is -0.000000063319880 Root 89 : 6.778287657571227 Change is -0.000000039570534 Root 90 : 6.791212548956861 Change is -0.000000019349359 Root 91 : 6.803641439954474 Change is -0.000000009559943 Root 92 : 6.812881060780488 Change is -0.000000194758838 Root 93 : 6.839852060943544 Change is -0.000000000684066 Root 94 : 6.850686478975229 Change is -0.000000027443563 Root 95 : 6.863298132575196 Change is -0.000000043304172 Root 96 : 6.878343524379458 Change is -0.000000225852955 Root 97 : 6.889699781184785 Change is -0.000000173925439 Root 98 : 6.914583291218152 Change is -0.000000141367809 Root 99 : 6.922642465934083 Change is -0.000005053819984 Root 100 : 6.940287965477848 Change is -0.000001969566171 Convergence on energies, max DE= 5.05D-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 -0.0213 0.0515 0.0529 0.0003 2 -0.0416 0.0057 -0.0503 0.0002 3 -0.0342 0.1407 0.1716 0.0029 4 -0.1775 0.7709 0.9145 0.0920 5 0.0878 -0.2121 0.2348 0.0079 6 0.2000 0.2005 -0.1250 0.0071 7 -0.0073 0.1451 0.0295 0.0017 8 -0.0235 -1.8322 1.4152 0.4641 9 -0.1244 0.2199 0.6208 0.0411 10 -0.0942 0.5275 0.3194 0.0357 11 -0.1424 0.5652 0.8689 0.1019 12 0.1045 -0.0195 0.0229 0.0011 13 -0.1727 0.1155 -0.1049 0.0052 14 0.1070 -0.1716 0.1078 0.0050 15 0.4605 -0.5708 0.6883 0.0966 16 -0.0383 -0.0440 -0.0563 0.0006 17 -0.0678 -0.0241 -0.0537 0.0008 18 -0.0477 0.3562 0.5047 0.0391 19 0.9141 0.5463 -0.3679 0.1331 20 -0.1077 0.6937 0.7169 0.1071 21 -0.0324 0.1665 0.1703 0.0062 22 0.0343 -0.3361 -0.4018 0.0310 23 -0.4417 -0.8036 -0.8714 0.1840 24 0.5017 -0.4756 0.1721 0.0590 25 0.0758 0.4439 0.1218 0.0257 26 -0.0493 0.1493 0.5221 0.0355 27 -0.0261 -0.0439 0.1965 0.0050 28 0.4792 -0.3916 0.4775 0.0767 29 -0.0103 -0.3147 -0.4031 0.0336 30 0.0364 0.2235 0.0002 0.0067 31 -0.0891 0.2395 -0.3809 0.0274 32 -0.2248 0.8416 -0.3708 0.1179 33 0.0244 -0.3483 0.1318 0.0184 34 0.3636 -0.3984 0.7442 0.1115 35 0.0314 -0.1167 -0.3034 0.0142 36 -0.2138 -0.0440 -0.0574 0.0068 37 0.1291 -0.0168 -0.0555 0.0027 38 -0.2501 -0.1328 -0.0023 0.0108 39 -0.2634 -0.3974 -0.2753 0.0413 40 -0.4285 0.4511 0.6978 0.1196 41 0.8050 0.2928 0.3854 0.1227 42 0.4942 -0.5571 -0.7164 0.1488 43 -0.1785 -0.3304 0.4088 0.0434 44 -0.0036 0.3110 0.2966 0.0263 45 0.0692 -0.1190 0.0065 0.0027 46 -0.2498 0.4851 0.1928 0.0480 47 -0.2841 0.2186 -0.0183 0.0186 48 0.2118 0.0636 0.3693 0.0268 49 0.0351 0.3387 0.1101 0.0186 50 -0.4295 0.2421 -0.2465 0.0443 51 0.3487 0.1038 -0.2433 0.0281 52 0.0493 -0.0281 -0.0681 0.0012 53 1.1728 0.1162 -0.4361 0.2375 54 -0.2913 -0.1524 -0.0990 0.0177 55 -0.8155 0.0163 0.1930 0.1059 56 -0.3992 0.0501 0.0625 0.0251 57 0.1481 -0.0144 0.1029 0.0050 58 -0.5011 0.2549 0.4585 0.0798 59 0.3792 -0.4603 -0.3738 0.0754 60 -0.4874 -0.4496 -0.2615 0.0776 61 0.6958 0.4483 -0.2448 0.1141 62 -0.1785 -0.0956 -0.0173 0.0063 63 -0.5136 -0.0970 0.0039 0.0420 64 -0.5268 -0.0775 -0.2809 0.0557 65 -0.6393 0.3848 -0.1215 0.0880 66 -0.2169 0.2827 -0.1427 0.0229 67 0.0374 0.0858 0.1103 0.0033 68 0.0400 0.0164 0.0724 0.0011 69 0.1493 0.1289 0.2726 0.0177 70 0.0961 0.1334 -0.1012 0.0059 71 0.0924 -0.1350 0.1029 0.0059 72 0.0837 -0.1456 0.0169 0.0045 73 -0.1889 0.0060 0.0667 0.0064 74 0.1467 -0.1469 -0.1294 0.0095 75 0.7111 -0.3373 0.2761 0.1113 76 -0.1251 0.0650 -0.0474 0.0035 77 -0.6660 0.1884 -0.1755 0.0817 78 0.1591 0.1909 -0.0274 0.0101 79 -0.4445 0.2671 0.1764 0.0484 80 0.1789 -0.1109 0.0824 0.0083 81 -0.0019 0.0194 0.0008 0.0001 82 0.4490 -0.1401 0.3387 0.0546 83 0.2904 -0.0504 -0.1595 0.0183 84 0.4743 -0.1121 -0.2576 0.0496 85 0.3464 0.1312 0.0638 0.0233 86 0.3795 -0.2456 -0.2756 0.0462 87 -0.1017 0.2739 0.1492 0.0178 88 -0.1219 0.1489 -0.3070 0.0217 89 -0.0561 0.3545 0.3831 0.0458 90 -0.0246 0.1398 -0.1245 0.0059 91 -0.1949 0.1082 0.1834 0.0139 92 -0.2552 0.3132 0.2108 0.0347 93 0.2570 -0.2078 -0.0083 0.0183 94 -0.1386 -0.0301 -0.0942 0.0049 95 -0.0314 -0.0015 -0.1687 0.0050 96 -0.1563 0.1258 -0.0518 0.0072 97 -0.1441 -0.0057 -0.1397 0.0068 98 0.4039 -0.3194 -0.3503 0.0657 99 0.0580 -0.0920 0.0834 0.0032 100 -0.0492 -0.1024 -0.0053 0.0022 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0009 0.0068 0.0050 0.0007 2 0.0033 0.0118 -0.0097 0.0022 3 0.0032 -0.0148 -0.0186 0.0045 4 0.0095 -0.0454 -0.0554 0.0369 5 -0.0035 0.0127 -0.0127 0.0020 6 0.0003 -0.0143 0.0124 0.0022 7 0.0013 -0.0077 -0.0006 0.0004 8 0.0035 0.1534 -0.1222 0.1975 9 0.0032 -0.0328 -0.0498 0.0173 10 0.0032 -0.0263 -0.0100 0.0039 11 0.0110 -0.0371 -0.0758 0.0346 12 -0.0283 -0.0059 -0.0137 0.0048 13 0.0078 0.0064 -0.0176 0.0019 14 -0.0112 0.0243 -0.0077 0.0036 15 -0.0147 0.0335 -0.0474 0.0167 16 0.0104 0.0116 0.0173 0.0025 17 0.0002 -0.0250 0.0264 0.0058 18 0.0013 -0.0300 -0.0397 0.0108 19 -0.0220 -0.0339 0.0379 0.0130 20 0.0142 -0.0579 -0.0700 0.0353 21 0.0003 -0.0120 -0.0070 0.0008 22 -0.0014 0.0336 0.0242 0.0068 23 0.0442 0.0511 0.0540 0.0289 24 -0.0286 0.0196 0.0008 0.0046 25 -0.0078 -0.0587 0.0146 0.0140 26 0.0031 0.0077 -0.0427 0.0071 27 0.0021 0.0113 -0.0210 0.0021 28 -0.0520 0.0345 -0.0444 0.0208 29 0.0016 0.0344 0.0460 0.0114 30 -0.0055 -0.0265 -0.0137 0.0031 31 -0.0177 -0.0251 0.0336 0.0071 32 0.0271 -0.0985 0.0383 0.0403 33 -0.0005 0.0425 -0.0204 0.0075 34 -0.0352 0.0315 -0.0934 0.0369 35 -0.0021 -0.0078 0.0111 0.0006 36 0.0144 0.0056 -0.0021 0.0008 37 -0.0118 -0.0162 0.0195 0.0026 38 0.0199 0.0182 -0.0031 0.0024 39 0.0259 0.0520 0.0272 0.0134 40 0.0412 -0.0487 -0.0900 0.0395 41 -0.0838 -0.0400 -0.0416 0.0331 42 -0.0519 0.0543 0.0768 0.0368 43 0.0133 0.0396 -0.0499 0.0134 44 -0.0002 -0.0328 -0.0339 0.0070 45 0.0087 0.0084 0.0118 0.0009 46 0.0253 -0.0520 -0.0210 0.0117 47 0.0317 -0.0253 -0.0052 0.0051 48 -0.0115 -0.0161 -0.0377 0.0056 49 -0.0087 -0.0327 -0.0079 0.0037 50 0.0496 -0.0294 0.0286 0.0126 51 -0.0603 -0.0113 0.0199 0.0126 52 -0.0069 -0.0008 0.0070 0.0003 53 -0.1229 -0.0177 0.0615 0.0567 54 0.0404 0.0243 0.0078 0.0067 55 0.0948 0.0099 -0.0198 0.0279 56 0.0446 0.0068 -0.0153 0.0067 57 -0.0365 0.0023 -0.0189 0.0050 58 0.0494 -0.0314 -0.0551 0.0189 59 -0.0573 0.0696 0.0368 0.0277 60 0.0488 0.0711 0.0125 0.0221 61 -0.0632 -0.0653 0.0318 0.0269 62 0.0149 0.0134 0.0015 0.0012 63 0.0455 0.0188 0.0040 0.0071 64 0.0674 0.0152 0.0510 0.0213 65 0.1046 -0.0259 0.0298 0.0361 66 0.0273 -0.0390 0.0229 0.0080 67 -0.0111 0.0018 -0.0085 0.0006 68 -0.0074 0.0003 -0.0065 0.0003 69 -0.0158 -0.0118 -0.0293 0.0035 70 -0.0152 -0.0131 0.0096 0.0014 71 -0.0088 0.0318 -0.0184 0.0040 72 -0.0141 0.0187 0.0017 0.0015 73 0.0094 -0.0065 0.0087 0.0006 74 -0.0176 0.0206 0.0106 0.0024 75 -0.0721 0.0394 -0.0393 0.0230 76 0.0139 -0.0127 0.0064 0.0011 77 0.0733 -0.0177 0.0250 0.0175 78 -0.0409 -0.0142 0.0069 0.0053 79 0.0661 -0.0382 -0.0201 0.0172 80 -0.0182 0.0062 -0.0332 0.0040 81 -0.0002 -0.0013 -0.0026 0.0000 82 -0.0326 0.0314 -0.0443 0.0110 83 -0.0598 -0.0012 0.0070 0.0099 84 -0.0868 0.0047 0.0184 0.0215 85 -0.0383 -0.0253 -0.0184 0.0066 86 -0.0602 0.0408 0.0338 0.0173 87 0.0376 -0.0392 -0.0123 0.0083 88 0.0090 -0.0224 0.0445 0.0069 89 0.0035 -0.0426 -0.0489 0.0113 90 0.0085 -0.0164 0.0324 0.0037 91 -0.0123 -0.0260 -0.0390 0.0063 92 0.0411 -0.0442 -0.0352 0.0130 93 0.0253 0.0472 0.0280 0.0097 94 0.0148 0.0003 0.0068 0.0007 95 0.0142 -0.0064 0.0197 0.0017 96 0.0084 -0.0180 0.0120 0.0014 97 0.0182 0.0013 0.0169 0.0016 98 -0.0638 0.0375 0.0403 0.0186 99 0.0004 0.0157 -0.0113 0.0010 100 0.0095 0.0159 0.0024 0.0009 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.1059 -1.2312 1.3647 2 -0.2872 1.4745 1.3282 3 2.5375 0.2807 0.2654 4 1.6860 0.3947 -0.0595 5 0.0078 0.0734 0.2141 6 0.0516 -0.0379 -0.1044 7 -0.0220 -0.3278 0.2583 8 0.0216 0.3311 0.6032 9 -0.2304 0.3085 -0.3454 10 -0.1585 -0.2802 0.2643 11 -0.1831 0.2894 -0.2380 12 -0.4172 -0.1193 0.6318 13 -0.5045 0.1169 0.0200 14 -0.3925 -0.0118 -0.6994 15 0.0329 0.2421 0.3046 16 -0.5897 -0.1375 0.4344 17 0.1177 -0.1195 -0.0851 18 -1.2495 0.1071 -0.3378 19 -0.1004 -0.1492 -0.1729 20 0.4466 0.4019 -0.2935 21 0.1450 -0.0870 0.1173 22 0.3449 -0.1710 0.2210 23 0.0428 -0.5175 0.5064 24 0.0466 0.0607 0.2876 25 0.0737 0.0942 -0.1730 26 0.0316 0.1598 -0.0373 27 -0.0082 0.0724 0.0466 28 -0.0297 0.1096 0.1713 29 -0.5190 -0.3257 0.2006 30 -0.0462 -0.0432 -0.0799 31 0.0694 -0.1904 -0.0827 32 0.0756 0.1044 -0.6579 33 -0.0345 -0.0134 0.2673 34 0.2082 0.6172 -0.0607 35 0.1809 -0.1631 0.0973 36 0.0464 0.1002 0.0476 37 -0.0300 -0.0109 -0.0603 38 -0.0150 -0.1309 0.2077 39 0.0061 -0.2251 0.1259 40 0.1240 0.3317 -0.3817 41 -0.2041 -0.0816 0.0522 42 0.2571 -0.5588 0.5255 43 0.0361 0.1528 0.3662 44 0.1852 0.2433 -0.2300 45 0.0095 -0.0454 0.0042 46 0.1445 -0.1086 -0.0807 47 0.3339 0.1600 -0.2826 48 0.2006 0.3564 -0.1237 49 0.6239 0.0685 -0.0981 50 -0.1441 0.0773 -0.1461 51 -0.3375 -0.2343 -0.2656 52 -0.0179 0.0441 0.0767 53 -0.1152 0.0888 -0.5162 54 -0.1017 -0.0027 0.3979 55 -0.0386 0.0750 0.3296 56 0.0320 -0.0956 0.2734 57 0.0507 0.0290 -0.3264 58 0.2744 -0.0856 0.4053 59 -0.5009 -0.0803 -0.1675 60 -0.0608 0.3317 -0.5714 61 0.1366 -0.2971 -0.4323 62 0.0034 0.0514 0.0459 63 -0.0340 0.0164 0.2991 64 -0.5787 -0.3079 0.2877 65 -0.0663 0.0608 1.1519 66 0.1031 0.0140 -0.2087 67 -0.3727 -0.0777 -0.2169 68 -0.0539 -0.0071 -0.0748 69 -0.0482 0.0850 -0.1858 70 -0.1256 0.2260 0.2951 71 0.0779 -0.0475 0.2188 72 0.0589 -0.1519 0.1548 73 0.0256 -0.0432 0.0716 74 -0.0834 0.0779 -0.2031 75 -0.1005 0.0712 0.3757 76 -0.0547 0.0630 -0.0242 77 -0.0539 -0.0905 -0.3638 78 0.3089 -0.1857 0.0973 79 0.1393 0.2525 -0.2128 80 0.1472 0.1962 -0.0888 81 -0.0633 0.1190 -0.0396 82 -0.0135 0.1239 0.1692 83 0.0631 -0.1711 0.0829 84 -0.0013 -0.1956 0.1494 85 0.1089 -0.0125 -0.0686 86 -0.3717 -0.2865 0.2891 87 0.1934 0.1946 -0.2111 88 -0.2584 -0.1894 -0.1550 89 0.1249 0.4253 -0.3605 90 -0.5449 0.5151 0.2739 91 0.2078 -0.2655 0.0056 92 0.4021 0.4035 -0.5046 93 -0.0852 0.1963 -0.2164 94 0.0860 -0.0207 -0.0877 95 -0.0714 0.2457 -0.2337 96 0.0036 -0.1907 0.0951 97 -0.2716 -0.1141 0.0911 98 -0.0822 -0.4926 0.4684 99 0.0240 -0.1053 0.0957 100 0.0273 -0.0871 -0.0076 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0001 -0.0083 0.0069 -4.5664 2 -0.0010 0.0174 -0.0129 11.1164 3 0.0080 -0.0042 -0.0049 -2.9974 4 0.0160 -0.0179 0.0033 3.4569 5 0.0000 0.0009 -0.0027 -3.8759 6 0.0000 0.0005 -0.0013 -1.5837 7 0.0000 0.0025 -0.0002 4.8155 8 0.0001 0.0508 -0.0737 -41.4661 9 -0.0007 -0.0101 0.0172 10.8615 10 -0.0005 0.0074 -0.0026 7.2519 11 -0.0020 -0.0107 0.0180 8.9093 12 0.0118 0.0007 -0.0086 6.4737 13 -0.0040 0.0007 -0.0004 -5.8680 14 0.0044 -0.0003 0.0054 15.6516 15 -0.0005 0.0081 -0.0144 -11.1949 16 -0.0061 -0.0016 0.0075 -0.3347 17 0.0000 0.0030 -0.0023 1.1811 18 -0.0017 -0.0032 0.0134 13.1101 19 0.0022 0.0051 -0.0066 1.0504 20 0.0063 -0.0233 0.0206 5.3619 21 0.0000 0.0010 -0.0008 0.3926 22 -0.0005 -0.0058 0.0054 -1.2203 23 0.0019 -0.0264 0.0274 3.8545 24 -0.0013 0.0012 0.0002 0.1251 25 -0.0006 -0.0055 -0.0025 -11.4771 26 0.0001 0.0012 0.0016 3.8382 27 0.0000 0.0008 -0.0010 -0.2291 28 0.0015 0.0038 -0.0076 -2.8519 29 -0.0008 -0.0112 0.0092 -3.4017 30 0.0003 0.0011 0.0011 3.0131 31 -0.0012 0.0048 -0.0028 0.9272 32 0.0021 -0.0103 -0.0252 -39.9821 33 0.0000 -0.0006 -0.0055 -7.1679 34 -0.0073 0.0194 0.0057 21.1878 35 -0.0004 0.0013 0.0011 2.3305 36 0.0007 0.0006 -0.0001 1.3335 37 0.0004 0.0002 -0.0012 -0.7549 38 -0.0003 -0.0024 -0.0006 -3.8617 39 0.0002 -0.0117 0.0034 -9.3578 40 0.0051 -0.0162 0.0343 26.7431 41 0.0171 0.0033 -0.0022 20.5578 42 -0.0134 -0.0304 0.0404 -3.7682 43 0.0005 0.0061 -0.0183 -13.1209 44 0.0000 -0.0080 0.0078 -0.2612 45 0.0001 -0.0004 0.0000 -0.2736 46 0.0037 0.0056 0.0017 12.0435 47 0.0106 -0.0040 0.0015 8.7225 48 -0.0023 -0.0057 0.0047 -3.6867 49 -0.0054 -0.0022 0.0008 -7.4147 50 -0.0071 -0.0023 -0.0042 -14.6474 51 0.0204 0.0027 -0.0053 18.9776 52 0.0001 0.0000 0.0005 0.6676 53 0.0142 -0.0016 -0.0318 -20.0428 54 -0.0041 -0.0001 0.0031 -1.1176 55 -0.0037 0.0007 -0.0065 -9.8488 56 0.0014 -0.0007 -0.0042 -3.5448 57 -0.0019 0.0001 0.0062 4.5408 58 0.0135 0.0027 -0.0223 -6.3289 59 0.0287 -0.0056 -0.0062 17.4991 60 -0.0030 0.0236 -0.0072 13.8403 61 -0.0086 0.0194 -0.0137 -3.0129 62 0.0001 0.0007 0.0001 0.8329 63 -0.0015 0.0003 0.0012 -0.0289 64 -0.0390 -0.0047 0.0147 -29.6397 65 -0.0069 -0.0016 0.0343 26.3245 66 0.0028 -0.0005 -0.0048 -2.5478 67 0.0042 -0.0001 0.0019 5.8854 68 0.0004 0.0000 0.0005 0.8828 69 0.0008 -0.0010 0.0054 5.2140 70 0.0019 -0.0029 0.0028 1.7848 71 -0.0007 -0.0015 -0.0040 -6.1936 72 -0.0008 -0.0028 0.0003 -3.3770 73 0.0002 0.0003 0.0006 1.1344 74 0.0015 0.0016 -0.0021 0.9049 75 0.0072 0.0028 -0.0148 -4.6205 76 -0.0008 -0.0008 -0.0002 -1.6830 77 -0.0040 0.0016 -0.0091 -11.2215 78 -0.0127 0.0026 0.0007 -9.1202 79 0.0092 -0.0096 0.0043 3.7377 80 -0.0027 0.0012 0.0029 1.4415 81 0.0000 -0.0001 0.0001 -0.0307 82 0.0004 0.0039 -0.0075 -3.0527 83 -0.0038 0.0002 0.0006 -2.8666 84 0.0001 -0.0009 0.0028 1.8742 85 -0.0042 0.0003 0.0013 -2.4757 86 0.0224 -0.0117 0.0098 19.5001 87 0.0073 -0.0076 0.0026 2.1348 88 -0.0023 0.0042 -0.0069 -4.7236 89 0.0004 -0.0181 0.0176 -0.0510 90 -0.0046 -0.0085 0.0089 -3.9564 91 -0.0026 0.0069 -0.0002 3.8825 92 0.0165 -0.0179 0.0177 15.4762 93 -0.0022 0.0093 -0.0061 0.9886 94 0.0013 0.0000 -0.0006 0.6219 95 -0.0010 -0.0016 -0.0046 -6.7075 96 0.0000 0.0034 0.0011 4.3021 97 -0.0049 -0.0001 0.0015 -3.2981 98 0.0052 -0.0185 0.0189 5.2226 99 0.0000 -0.0016 -0.0011 -2.5248 100 0.0003 -0.0014 0.0000 -1.0593 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0023 -0.0634 0.0722 -2.5977 2 0.0120 0.0085 -0.0668 10.9283 3 -0.0868 0.0395 0.0456 0.4249 4 -0.2993 0.3043 -0.0544 11.6525 5 0.0007 -0.0156 0.0503 -8.3444 6 0.0103 -0.0076 0.0131 -3.7215 7 0.0002 -0.0476 0.0076 9.3727 8 -0.0005 -0.6066 0.8537 -58.1189 9 0.0287 0.0678 -0.2144 27.7874 10 0.0149 -0.1478 0.0844 11.4236 11 0.0261 0.1636 -0.2068 4.0307 12 -0.0436 0.0023 0.0145 6.3160 13 0.0871 0.0135 -0.0021 -23.2263 14 -0.0420 0.0020 -0.0754 27.2015 15 0.0152 -0.1382 0.2097 -20.4228 16 0.0226 0.0060 -0.0244 -0.9825 17 -0.0080 0.0029 0.0046 0.1262 18 0.0595 0.0382 -0.1705 17.1534 19 -0.0918 -0.0815 0.0636 25.8548 20 -0.0481 0.2788 -0.2104 -4.7753 21 -0.0047 -0.0145 0.0200 -0.1870 22 0.0118 0.0575 -0.0888 4.6025 23 -0.0189 0.4159 -0.4413 10.4539 24 0.0234 -0.0289 0.0495 -10.3704 25 0.0056 0.0418 -0.0211 -6.2095 26 -0.0016 0.0239 -0.0194 -0.6726 27 0.0002 -0.0032 0.0092 -1.4582 28 -0.0142 -0.0429 0.0818 -5.8114 29 0.0053 0.1025 -0.0809 -6.3468 30 -0.0017 -0.0096 0.0000 2.6738 31 -0.0062 -0.0456 0.0315 4.7789 32 -0.0170 0.0879 0.2439 -74.2037 33 -0.0008 0.0047 0.0352 -9.2027 34 0.0757 -0.2459 -0.0451 50.7566 35 0.0057 0.0190 -0.0295 1.1308 36 -0.0099 -0.0044 -0.0027 4.0243 37 -0.0039 0.0002 0.0033 0.0815 38 0.0037 0.0174 -0.0005 -4.8682 39 -0.0016 0.0895 -0.0347 -12.5401 40 -0.0531 0.1496 -0.2664 40.0490 41 -0.1643 -0.0239 0.0201 39.6172 42 0.1271 0.3113 -0.3765 -14.5875 43 -0.0064 -0.0505 0.1497 -21.8653 44 -0.0007 0.0756 -0.0682 -1.5915 45 0.0007 0.0054 0.0000 -1.4335 46 -0.0361 -0.0527 -0.0156 24.5886 47 -0.0949 0.0350 0.0052 12.8979 48 0.0425 0.0227 -0.0457 -4.5947 49 0.0219 0.0232 -0.0108 -8.0874 50 0.0619 0.0187 0.0360 -27.4937 51 -0.1177 -0.0243 0.0646 18.2424 52 -0.0009 -0.0012 -0.0052 1.7333 53 -0.1351 0.0103 0.2251 -23.6580 54 0.0296 0.0004 -0.0394 2.1992 55 0.0315 0.0012 0.0636 -22.7070 56 -0.0128 -0.0048 0.0171 0.1140 57 0.0075 -0.0004 -0.0336 6.2423 58 -0.1375 -0.0218 0.1859 -6.2520 59 -0.1899 0.0369 0.0626 21.2939 60 0.0296 -0.1491 0.1495 -7.0686 61 0.0950 -0.1332 0.1058 -15.9472 62 -0.0006 -0.0049 -0.0008 1.4892 63 0.0175 -0.0016 0.0012 -4.0183 64 0.3048 0.0239 -0.0808 -58.4335 65 0.0424 0.0234 -0.1399 17.4840 66 -0.0224 0.0040 0.0298 -2.6804 67 -0.0139 -0.0067 -0.0239 10.4986 68 -0.0022 -0.0001 -0.0054 1.8130 69 -0.0072 0.0110 -0.0506 11.0512 70 -0.0121 0.0301 -0.0299 2.7802 71 0.0072 0.0064 0.0225 -8.5139 72 0.0049 0.0221 0.0026 -6.9881 73 -0.0048 -0.0003 0.0048 0.0775 74 -0.0122 -0.0114 0.0263 -0.6145 75 -0.0714 -0.0240 0.1037 -1.9527 76 0.0068 0.0041 0.0011 -2.8491 77 0.0359 -0.0170 0.0638 -19.4940 78 0.0492 -0.0355 -0.0027 -2.6037 79 -0.0619 0.0675 -0.0375 7.5485 80 0.0263 -0.0218 -0.0073 0.6441 81 0.0001 0.0023 0.0000 -0.5650 82 -0.0060 -0.0174 0.0573 -7.9935 83 0.0183 0.0086 -0.0132 -3.2357 84 -0.0006 0.0219 -0.0385 4.0534 85 0.0377 -0.0016 -0.0044 -7.4771 86 -0.1411 0.0704 -0.0797 35.4554 87 -0.0197 0.0533 -0.0315 -0.5040 88 0.0315 -0.0282 0.0476 -11.9894 89 -0.0070 0.1508 -0.1381 -1.3330 90 0.0134 0.0720 -0.0341 -12.1024 91 -0.0405 -0.0287 0.0010 16.0779 92 -0.1026 0.1264 -0.1064 19.4746 93 -0.0219 -0.0408 0.0018 14.3532 94 -0.0119 0.0006 0.0083 0.7167 95 0.0022 -0.0004 0.0394 -9.7374 96 -0.0006 -0.0240 -0.0049 6.9497 97 0.0391 0.0006 -0.0127 -6.3781 98 -0.0332 0.1573 -0.1641 9.4065 99 0.0014 0.0097 0.0080 -4.4932 100 -0.0013 0.0089 0.0000 -1.7961 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0003 0.0003 -0.0004 2 -0.0001 0.0001 0.0005 -0.0003 3 -0.0001 -0.0021 -0.0032 0.0036 4 -0.0017 -0.0350 -0.0507 0.0583 5 -0.0003 -0.0027 -0.0030 0.0040 6 0.0001 -0.0029 -0.0016 0.0029 7 0.0000 -0.0011 0.0000 0.0008 8 -0.0001 -0.2811 -0.1729 0.3027 9 -0.0004 -0.0072 -0.0309 0.0257 10 -0.0003 -0.0139 -0.0032 0.0116 11 -0.0016 -0.0210 -0.0659 0.0590 12 -0.0030 0.0001 -0.0003 0.0021 13 -0.0014 0.0007 0.0018 -0.0008 14 -0.0012 -0.0042 -0.0008 0.0041 15 -0.0068 -0.0191 -0.0326 0.0390 16 -0.0004 -0.0005 -0.0010 0.0013 17 0.0000 0.0006 -0.0014 0.0006 18 -0.0001 -0.0107 -0.0200 0.0205 19 -0.0201 -0.0185 -0.0140 0.0350 20 -0.0015 -0.0401 -0.0502 0.0613 21 0.0000 -0.0020 -0.0012 0.0021 22 0.0000 -0.0113 -0.0097 0.0141 23 -0.0195 -0.0410 -0.0471 0.0717 24 -0.0143 -0.0093 0.0001 0.0157 25 -0.0006 -0.0261 0.0018 0.0166 26 -0.0002 0.0011 -0.0223 0.0142 27 -0.0001 -0.0005 -0.0041 0.0031 28 -0.0249 -0.0135 -0.0212 0.0397 29 0.0000 -0.0108 -0.0186 0.0196 30 -0.0002 -0.0059 0.0000 0.0041 31 0.0016 -0.0060 -0.0128 0.0115 32 -0.0061 -0.0829 -0.0142 0.0688 33 0.0000 -0.0148 -0.0027 0.0117 34 -0.0128 -0.0126 -0.0695 0.0633 35 -0.0001 0.0009 -0.0034 0.0017 36 -0.0031 -0.0002 0.0001 0.0021 37 -0.0015 0.0003 -0.0011 0.0016 38 -0.0050 -0.0024 0.0000 0.0049 39 -0.0068 -0.0207 -0.0075 0.0233 40 -0.0176 -0.0220 -0.0628 0.0683 41 -0.0674 -0.0117 -0.0160 0.0635 42 -0.0257 -0.0303 -0.0550 0.0740 43 -0.0024 -0.0131 -0.0204 0.0239 44 0.0000 -0.0102 -0.0101 0.0135 45 0.0006 -0.0010 0.0001 0.0002 46 -0.0063 -0.0252 -0.0040 0.0237 47 -0.0090 -0.0055 0.0001 0.0096 48 -0.0024 -0.0010 -0.0139 0.0116 49 -0.0003 -0.0111 -0.0009 0.0082 50 -0.0213 -0.0071 -0.0070 0.0236 51 -0.0210 -0.0012 -0.0048 0.0180 52 -0.0003 0.0000 -0.0005 0.0005 53 -0.1441 -0.0021 -0.0268 0.1154 54 -0.0118 -0.0037 -0.0008 0.0108 55 -0.0773 0.0002 -0.0038 0.0540 56 -0.0178 0.0003 -0.0010 0.0123 57 -0.0054 0.0000 -0.0019 0.0049 58 -0.0247 -0.0080 -0.0253 0.0387 59 -0.0217 -0.0320 -0.0138 0.0450 60 -0.0238 -0.0320 -0.0033 0.0394 61 -0.0439 -0.0293 -0.0078 0.0540 62 -0.0027 -0.0013 0.0000 0.0026 63 -0.0234 -0.0018 0.0000 0.0168 64 -0.0355 -0.0012 -0.0143 0.0340 65 -0.0669 -0.0100 -0.0036 0.0536 66 -0.0059 -0.0110 -0.0033 0.0135 67 -0.0004 0.0002 -0.0009 0.0008 68 -0.0003 0.0000 -0.0005 0.0005 69 -0.0024 -0.0015 -0.0080 0.0079 70 -0.0015 -0.0017 -0.0010 0.0028 71 -0.0008 -0.0043 -0.0019 0.0047 72 -0.0012 -0.0027 0.0000 0.0026 73 -0.0018 0.0000 0.0006 0.0008 74 -0.0026 -0.0030 -0.0014 0.0046 75 -0.0513 -0.0133 -0.0108 0.0503 76 -0.0017 -0.0008 -0.0003 0.0019 77 -0.0488 -0.0033 -0.0044 0.0377 78 -0.0065 -0.0027 -0.0002 0.0063 79 -0.0294 -0.0102 -0.0035 0.0288 80 -0.0033 -0.0007 -0.0027 0.0044 81 0.0000 0.0000 0.0000 0.0000 82 -0.0146 -0.0044 -0.0150 0.0227 83 -0.0174 0.0001 -0.0011 0.0123 84 -0.0412 -0.0005 -0.0047 0.0310 85 -0.0133 -0.0033 -0.0012 0.0118 86 -0.0229 -0.0100 -0.0093 0.0281 87 -0.0038 -0.0107 -0.0018 0.0109 88 -0.0011 -0.0033 -0.0137 0.0121 89 -0.0002 -0.0151 -0.0188 0.0227 90 -0.0002 -0.0023 -0.0040 0.0044 91 0.0024 -0.0028 -0.0071 0.0050 92 -0.0105 -0.0139 -0.0074 0.0212 93 0.0065 -0.0098 -0.0002 0.0024 94 -0.0020 0.0000 -0.0006 0.0018 95 -0.0004 0.0000 -0.0033 0.0025 96 -0.0013 -0.0023 -0.0006 0.0028 97 -0.0026 0.0000 -0.0024 0.0033 98 -0.0258 -0.0120 -0.0141 0.0346 99 0.0000 -0.0014 -0.0009 0.0016 100 -0.0005 -0.0016 0.0000 0.0014 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 1.9375 eV 639.91 nm f=0.0003 114 ->137 -0.16371 119 ->137 -0.25745 120 ->141 0.11057 121 ->137 -0.34282 129 ->141 0.12686 130 ->137 0.36436 Excited State 2: Singlet-A 2.0264 eV 611.85 nm f=0.0002 115 ->137 -0.10443 118 ->137 0.13898 119 ->137 0.20339 119 ->141 -0.13763 120 ->137 0.30423 121 ->137 -0.11324 121 ->141 -0.14500 128 ->137 -0.20965 129 ->137 0.32337 130 ->141 0.15727 Excited State 3: Singlet-A 2.3122 eV 536.21 nm f=0.0029 119 ->136 0.11207 119 ->141 -0.37116 120 ->136 -0.12785 120 ->141 0.38668 121 ->141 0.21017 132 ->133 0.16958 132 ->141 0.15196 Excited State 4: Singlet-A 2.5672 eV 482.95 nm f=0.0920 130 ->134 0.17240 132 ->133 0.63647 Excited State 5: Singlet-A 2.9984 eV 413.51 nm f=0.0079 114 ->141 -0.14075 119 ->137 -0.18210 119 ->141 -0.20993 121 ->137 0.15418 121 ->141 -0.29196 128 ->137 0.12965 129 ->137 -0.16086 130 ->133 0.11857 130 ->136 -0.13713 130 ->141 0.32524 Excited State 6: Singlet-A 3.0118 eV 411.67 nm f=0.0071 119 ->137 -0.34965 120 ->134 -0.10143 120 ->137 0.41851 121 ->137 0.17400 121 ->141 0.10246 130 ->141 -0.10296 132 ->134 -0.11098 132 ->137 0.21066 Excited State 7: Singlet-A 3.0934 eV 400.80 nm f=0.0017 118 ->141 0.13071 119 ->141 0.19338 120 ->136 -0.10122 120 ->141 0.29153 121 ->137 0.10498 121 ->141 -0.10048 128 ->141 -0.20318 129 ->136 -0.12246 129 ->141 0.32801 130 ->137 -0.16555 Excited State 8: Singlet-A 3.5342 eV 350.81 nm f=0.4641 130 ->133 0.29931 130 ->136 -0.15911 132 ->134 0.55802 Excited State 9: Singlet-A 3.7313 eV 332.28 nm f=0.0411 130 ->133 -0.17546 130 ->134 -0.11414 131 ->133 0.54730 131 ->137 -0.16079 132 ->136 0.28633 Excited State 10: Singlet-A 3.7450 eV 331.06 nm f=0.0357 131 ->133 0.15933 131 ->134 -0.19270 131 ->137 0.61662 Excited State 11: Singlet-A 3.7983 eV 326.42 nm f=0.1019 130 ->133 0.10562 130 ->134 -0.15846 131 ->133 -0.32527 132 ->136 0.50321 132 ->141 -0.18303 Excited State 12: Singlet-A 3.8337 eV 323.41 nm f=0.0011 122 ->143 0.15123 123 ->143 0.17618 124 ->142 0.12204 124 ->143 0.32018 125 ->143 0.12269 126 ->138 -0.10649 126 ->142 0.17739 126 ->143 0.45278 128 ->143 -0.11949 Excited State 13: Singlet-A 3.8933 eV 318.45 nm f=0.0052 122 ->140 0.53645 123 ->140 0.13267 125 ->140 -0.11443 126 ->140 -0.15496 127 ->140 -0.10565 128 ->140 0.24272 129 ->140 0.15802 130 ->133 -0.13521 Excited State 14: Singlet-A 3.8982 eV 318.06 nm f=0.0050 117 ->142 -0.19149 118 ->142 0.13276 125 ->142 0.53822 125 ->143 -0.19768 126 ->142 -0.23929 Excited State 15: Singlet-A 3.8985 eV 318.03 nm f=0.0966 122 ->140 0.14600 130 ->133 0.47892 131 ->133 0.21290 132 ->134 -0.29557 132 ->137 0.19163 Excited State 16: Singlet-A 3.9065 eV 317.38 nm f=0.0006 117 ->138 0.31481 118 ->138 0.44343 120 ->138 -0.19043 123 ->138 0.28557 124 ->138 -0.23125 Excited State 17: Singlet-A 4.1523 eV 298.59 nm f=0.0008 132 ->135 0.67338 132 ->139 0.11411 Excited State 18: Singlet-A 4.1570 eV 298.25 nm f=0.0391 128 ->133 -0.13390 129 ->133 -0.10277 130 ->134 -0.38777 132 ->133 0.11943 132 ->141 0.46541 Excited State 19: Singlet-A 4.2804 eV 289.66 nm f=0.1331 119 ->137 0.10463 120 ->137 -0.13292 130 ->133 -0.23823 132 ->137 0.58862 Excited State 20: Singlet-A 4.3423 eV 285.52 nm f=0.1071 127 ->133 0.10927 128 ->133 -0.13861 129 ->133 0.53185 130 ->134 0.15339 131 ->134 -0.24198 132 ->133 -0.10954 132 ->141 0.19321 Excited State 21: Singlet-A 4.4128 eV 280.97 nm f=0.0062 129 ->133 0.23708 131 ->134 0.59898 131 ->137 0.18943 Excited State 22: Singlet-A 4.5939 eV 269.89 nm f=0.0310 126 ->133 0.10998 127 ->133 -0.11553 128 ->133 0.28009 129 ->133 -0.11644 130 ->134 0.29305 130 ->136 -0.10133 132 ->136 0.31681 132 ->141 0.33751 Excited State 23: Singlet-A 4.6945 eV 264.11 nm f=0.1840 127 ->135 0.58472 128 ->135 0.31590 129 ->135 -0.11466 Excited State 24: Singlet-A 4.7473 eV 261.17 nm f=0.0590 128 ->134 -0.10840 130 ->136 0.22596 131 ->136 0.55138 131 ->141 -0.20262 132 ->134 0.15167 132 ->137 0.12336 Excited State 25: Singlet-A 4.8251 eV 256.96 nm f=0.0257 119 ->133 -0.12403 126 ->133 0.13677 128 ->133 0.26085 128 ->134 -0.13414 129 ->133 0.11594 130 ->136 0.43977 131 ->136 -0.25707 132 ->134 0.13317 Excited State 26: Singlet-A 4.8671 eV 254.74 nm f=0.0355 119 ->133 -0.11509 121 ->133 0.12478 126 ->133 0.17433 128 ->133 0.33152 129 ->133 0.16937 130 ->134 -0.28610 130 ->135 -0.14715 130 ->136 -0.22190 131 ->136 0.19903 132 ->136 -0.12710 Excited State 27: Singlet-A 4.9274 eV 251.62 nm f=0.0050 130 ->135 0.61997 130 ->136 -0.14695 130 ->139 0.10535 131 ->135 0.19511 Excited State 28: Singlet-A 5.1209 eV 242.11 nm f=0.0767 120 ->134 0.12216 127 ->134 0.13254 128 ->134 -0.17074 129 ->134 0.56189 129 ->137 0.14101 131 ->141 0.12443 Excited State 29: Singlet-A 5.2469 eV 236.30 nm f=0.0336 118 ->133 0.13965 119 ->133 -0.24885 120 ->133 0.55059 121 ->133 0.10719 127 ->133 -0.10489 128 ->133 -0.15941 130 ->134 0.10338 Excited State 30: Singlet-A 5.3079 eV 233.58 nm f=0.0067 119 ->133 -0.23239 121 ->133 0.11665 127 ->133 0.59615 128 ->133 0.16257 Excited State 31: Singlet-A 5.3197 eV 233.07 nm f=0.0274 129 ->134 -0.11276 130 ->141 0.13591 131 ->135 0.10053 131 ->136 0.19073 131 ->141 0.60737 Excited State 32: Singlet-A 5.3678 eV 230.98 nm f=0.1179 119 ->133 -0.19182 119 ->137 0.14222 121 ->133 -0.27294 121 ->134 -0.10668 121 ->137 0.11632 126 ->134 -0.11111 128 ->134 -0.20883 130 ->136 -0.13624 130 ->137 0.32554 131 ->135 0.19166 132 ->144 0.15999 Excited State 33: Singlet-A 5.3781 eV 230.54 nm f=0.0184 130 ->135 -0.16283 130 ->137 -0.10052 131 ->135 0.61691 Excited State 34: Singlet-A 5.3870 eV 230.16 nm f=0.1115 114 ->137 0.10416 119 ->134 -0.12882 119 ->137 0.13043 121 ->133 0.18767 121 ->137 0.16470 128 ->134 0.16717 130 ->137 0.39547 132 ->144 -0.27721 132 ->146 -0.10106 Excited State 35: Singlet-A 5.4234 eV 228.61 nm f=0.0142 119 ->133 -0.28301 120 ->133 -0.10583 121 ->133 0.13736 127 ->133 -0.13576 128 ->133 -0.11436 128 ->136 -0.10688 129 ->135 0.11616 129 ->136 0.45982 Excited State 36: Singlet-A 5.4423 eV 227.82 nm f=0.0068 119 ->133 0.15027 121 ->133 0.15779 128 ->134 0.12773 129 ->144 0.10672 130 ->136 0.15165 130 ->137 0.11609 132 ->144 0.47390 132 ->147 0.15063 Excited State 37: Singlet-A 5.4773 eV 226.36 nm f=0.0027 129 ->135 -0.15482 132 ->135 -0.11641 132 ->139 0.64050 Excited State 38: Singlet-A 5.5089 eV 225.06 nm f=0.0108 120 ->135 0.13212 121 ->135 -0.10682 127 ->135 0.17435 127 ->139 0.21160 128 ->135 -0.22104 129 ->135 0.45202 132 ->139 0.22838 Excited State 39: Singlet-A 5.5638 eV 222.84 nm f=0.0413 119 ->133 0.35780 119 ->134 0.10579 120 ->133 0.17621 126 ->134 -0.12954 127 ->133 0.11060 128 ->133 0.11326 128 ->134 -0.24661 129 ->134 -0.13069 129 ->136 0.24008 Excited State 40: Singlet-A 5.5857 eV 221.97 nm f=0.1196 114 ->133 0.10731 118 ->133 -0.16702 120 ->133 -0.15547 121 ->133 0.40823 128 ->133 -0.10333 128 ->134 -0.17551 129 ->136 -0.22788 Excited State 41: Singlet-A 5.6758 eV 218.44 nm f=0.1227 112 ->135 0.12018 115 ->135 -0.12222 126 ->136 0.10959 127 ->135 -0.13429 127 ->139 0.40028 128 ->136 0.18686 128 ->139 0.24790 129 ->135 -0.18087 129 ->139 -0.12568 Excited State 42: Singlet-A 5.6887 eV 217.95 nm f=0.1488 119 ->134 0.11480 126 ->136 -0.16329 127 ->136 0.12352 127 ->139 0.24537 128 ->136 -0.32372 128 ->139 0.14704 129 ->135 -0.15219 129 ->141 0.12246 130 ->144 0.14443 132 ->141 0.10229 132 ->145 -0.15817 132 ->146 0.10664 Excited State 43: Singlet-A 5.7467 eV 215.75 nm f=0.0434 129 ->147 0.12722 130 ->145 0.20449 130 ->148 0.11666 132 ->144 -0.21986 132 ->145 0.24954 132 ->146 0.26230 132 ->147 0.29948 132 ->148 0.20352 Excited State 44: Singlet-A 5.8128 eV 213.29 nm f=0.0263 122 ->133 -0.35677 123 ->133 -0.15305 124 ->133 -0.11179 125 ->133 0.21175 126 ->133 0.36867 128 ->133 -0.23242 129 ->133 -0.12783 132 ->145 0.10489 Excited State 45: Singlet-A 5.8539 eV 211.80 nm f=0.0027 119 ->134 0.13758 120 ->134 -0.15367 130 ->141 0.15733 130 ->145 -0.11419 130 ->148 0.21835 130 ->150 0.14481 130 ->151 -0.13954 132 ->145 -0.16341 132 ->146 -0.17671 132 ->148 0.35030 Excited State 46: Singlet-A 5.8557 eV 211.73 nm f=0.0480 130 ->145 0.13209 130 ->146 0.15199 130 ->148 0.23410 132 ->145 0.28453 132 ->146 -0.17582 132 ->147 -0.20556 132 ->148 0.14299 132 ->150 0.17677 132 ->151 -0.20078 Excited State 47: Singlet-A 5.8881 eV 210.57 nm f=0.0186 120 ->134 0.12113 121 ->134 0.14288 128 ->136 -0.17884 130 ->148 -0.14317 130 ->150 0.12571 130 ->151 -0.17680 132 ->145 0.15429 132 ->147 -0.22979 132 ->149 0.11164 132 ->150 -0.20407 132 ->151 0.22918 Excited State 48: Singlet-A 5.8939 eV 210.36 nm f=0.0268 119 ->134 0.20050 120 ->134 -0.20015 128 ->136 -0.15120 128 ->137 -0.10954 130 ->146 0.17112 130 ->148 -0.14511 132 ->145 0.18346 132 ->146 -0.25217 132 ->147 0.25640 132 ->148 -0.15238 Excited State 49: Singlet-A 5.9430 eV 208.62 nm f=0.0186 115 ->133 0.12286 120 ->134 0.17844 120 ->141 0.10035 121 ->134 0.29471 126 ->141 -0.14251 127 ->134 0.11457 128 ->141 -0.19992 129 ->141 -0.22234 130 ->141 0.13566 132 ->141 -0.10857 132 ->147 0.11470 132 ->151 -0.10180 Excited State 50: Singlet-A 5.9524 eV 208.29 nm f=0.0443 119 ->134 -0.25479 120 ->134 0.34583 127 ->134 -0.16262 128 ->134 -0.14188 132 ->145 -0.12640 132 ->146 -0.25859 132 ->147 0.20673 Excited State 51: Singlet-A 5.9939 eV 206.85 nm f=0.0281 119 ->134 -0.23779 119 ->141 0.14080 121 ->136 -0.12141 121 ->141 0.14105 127 ->134 0.26862 128 ->141 0.13588 129 ->141 0.13264 130 ->141 0.30731 Excited State 52: Singlet-A 6.0098 eV 206.30 nm f=0.0012 119 ->136 0.10970 121 ->141 -0.10884 127 ->134 0.39903 127 ->137 -0.19870 128 ->134 0.12606 130 ->141 -0.29236 132 ->146 -0.10373 Excited State 53: Singlet-A 6.1393 eV 201.95 nm f=0.2375 115 ->133 -0.11327 124 ->143 -0.16395 125 ->133 -0.11482 128 ->134 -0.11915 128 ->137 -0.13854 128 ->143 -0.10360 129 ->137 -0.23830 131 ->140 0.18899 132 ->140 0.22168 Excited State 54: Singlet-A 6.1459 eV 201.73 nm f=0.0177 115 ->133 0.20062 119 ->134 0.10133 120 ->136 0.12488 123 ->140 0.12391 127 ->137 0.11585 129 ->136 0.10079 129 ->141 0.13708 131 ->140 0.26816 132 ->140 0.33654 Excited State 55: Singlet-A 6.1550 eV 201.44 nm f=0.1059 115 ->133 -0.12531 119 ->135 0.12423 121 ->134 -0.10141 126 ->135 -0.10132 127 ->137 -0.14687 128 ->135 -0.16167 129 ->135 -0.13875 131 ->140 0.12112 132 ->140 0.41313 Excited State 56: Singlet-A 6.1760 eV 200.75 nm f=0.0251 123 ->140 0.11592 128 ->135 -0.11583 130 ->140 -0.18679 131 ->140 0.48517 132 ->140 -0.33227 Excited State 57: Singlet-A 6.1814 eV 200.58 nm f=0.0050 110 ->133 0.15638 114 ->133 -0.19155 115 ->134 0.13211 115 ->137 0.10769 119 ->135 0.11175 120 ->135 -0.11425 127 ->137 0.26241 128 ->135 -0.15690 129 ->134 -0.11608 130 ->141 -0.10945 131 ->140 -0.16271 Excited State 58: Singlet-A 6.1912 eV 200.26 nm f=0.0798 114 ->133 -0.14209 119 ->135 -0.14275 120 ->135 0.18124 121 ->135 0.12631 124 ->143 0.17650 126 ->135 0.14519 127 ->135 -0.10598 128 ->135 0.22432 128 ->143 0.11457 129 ->135 0.13765 129 ->137 0.13278 Excited State 59: Singlet-A 6.2133 eV 199.54 nm f=0.0754 119 ->136 0.15276 120 ->136 -0.12882 121 ->134 -0.14603 121 ->136 -0.11485 124 ->143 -0.17692 125 ->133 0.35891 125 ->134 -0.16752 125 ->136 -0.13292 126 ->133 -0.16784 128 ->143 -0.11474 Excited State 60: Singlet-A 6.2306 eV 198.99 nm f=0.0776 119 ->134 0.16350 119 ->136 -0.10473 120 ->137 -0.10477 124 ->143 -0.19633 125 ->133 -0.23726 125 ->134 0.12787 126 ->133 0.12280 128 ->134 0.12739 128 ->143 -0.13047 129 ->137 0.24916 129 ->143 -0.11096 Excited State 61: Singlet-A 6.2524 eV 198.30 nm f=0.1141 114 ->133 0.18006 115 ->134 -0.13330 115 ->137 0.10425 119 ->136 0.11041 122 ->133 0.17794 123 ->140 -0.18399 124 ->133 -0.12150 126 ->137 -0.14215 127 ->134 0.11924 128 ->137 -0.24678 130 ->139 0.10834 Excited State 62: Singlet-A 6.2548 eV 198.22 nm f=0.0063 130 ->135 -0.12577 130 ->139 0.60161 131 ->139 0.25897 Excited State 63: Singlet-A 6.2681 eV 197.80 nm f=0.0420 112 ->133 -0.11922 122 ->133 0.44021 123 ->140 0.14229 124 ->133 -0.28643 126 ->133 0.17554 128 ->133 -0.10664 128 ->137 0.12545 Excited State 64: Singlet-A 6.2760 eV 197.55 nm f=0.0557 114 ->133 0.14791 114 ->134 -0.12050 115 ->133 0.10661 119 ->134 -0.15300 119 ->136 0.25891 120 ->134 -0.11933 121 ->136 -0.11965 123 ->140 0.14465 125 ->133 -0.21420 126 ->133 0.12103 127 ->136 -0.10471 127 ->137 0.15599 128 ->136 -0.12313 128 ->137 0.13121 Excited State 65: Singlet-A 6.2821 eV 197.36 nm f=0.0880 118 ->140 -0.11962 122 ->140 -0.12160 123 ->140 0.46707 124 ->140 -0.15511 128 ->137 -0.21631 131 ->140 -0.16969 Excited State 66: Singlet-A 6.3472 eV 195.34 nm f=0.0229 119 ->134 -0.11106 119 ->136 -0.10602 120 ->136 0.23045 121 ->136 0.17842 127 ->134 0.21797 127 ->137 0.30083 127 ->151 -0.10356 127 ->154 0.14810 128 ->137 0.12205 130 ->144 0.14329 Excited State 67: Singlet-A 6.3905 eV 194.01 nm f=0.0033 120 ->136 0.13153 130 ->144 0.12422 131 ->140 0.11925 131 ->143 0.11759 131 ->144 0.14883 131 ->146 -0.12152 131 ->153 -0.22712 131 ->159 -0.13080 131 ->161 0.30076 131 ->163 -0.12388 Excited State 68: Singlet-A 6.3962 eV 193.84 nm f=0.0011 118 ->133 -0.10995 122 ->133 -0.13230 123 ->133 0.56647 124 ->133 -0.29985 Excited State 69: Singlet-A 6.3980 eV 193.79 nm f=0.0177 119 ->134 0.12262 120 ->135 -0.10370 120 ->136 -0.22152 123 ->133 -0.11400 127 ->134 0.10772 127 ->136 0.14370 127 ->137 0.11803 127 ->151 -0.10711 127 ->154 0.11106 128 ->136 0.14719 130 ->144 -0.17475 131 ->153 -0.15231 131 ->161 0.19823 Excited State 70: Singlet-A 6.4357 eV 192.65 nm f=0.0059 107 ->133 0.20724 108 ->133 0.43392 108 ->136 0.14003 109 ->133 0.10504 110 ->136 0.12978 114 ->133 -0.10658 127 ->136 0.14900 Excited State 71: Singlet-A 6.4542 eV 192.10 nm f=0.0059 119 ->135 -0.25138 120 ->135 0.24821 120 ->136 -0.10864 121 ->134 -0.12280 126 ->135 -0.10417 127 ->136 0.14826 127 ->150 -0.15589 127 ->151 -0.16806 128 ->135 -0.18073 129 ->135 -0.13608 131 ->144 0.13734 Excited State 72: Singlet-A 6.4568 eV 192.02 nm f=0.0045 119 ->135 0.21480 120 ->135 -0.29923 121 ->134 -0.14533 127 ->136 0.10630 127 ->151 -0.10510 128 ->135 0.20085 129 ->135 0.16266 130 ->144 0.13027 131 ->144 0.20987 Excited State 73: Singlet-A 6.4776 eV 191.40 nm f=0.0064 120 ->136 -0.14097 127 ->136 0.26653 127 ->137 0.19532 127 ->149 -0.13430 127 ->150 0.24177 127 ->151 0.25303 128 ->136 0.11949 128 ->137 0.14282 128 ->150 0.12873 128 ->151 0.13486 131 ->144 0.12029 Excited State 74: Singlet-A 6.5012 eV 190.71 nm f=0.0095 132 ->138 0.66843 Excited State 75: Singlet-A 6.5304 eV 189.86 nm f=0.1113 119 ->135 -0.13523 120 ->134 0.12916 121 ->134 -0.12571 121 ->136 -0.13054 122 ->133 0.14810 123 ->133 0.18491 124 ->133 0.28365 126 ->133 0.27289 129 ->137 -0.11669 Excited State 76: Singlet-A 6.5347 eV 189.73 nm f=0.0035 114 ->134 0.11168 119 ->136 0.14062 124 ->133 0.11678 130 ->144 -0.16763 131 ->144 0.49717 131 ->145 -0.13505 Excited State 77: Singlet-A 6.5425 eV 189.51 nm f=0.0817 108 ->133 -0.10965 115 ->133 0.10289 115 ->135 -0.11081 119 ->134 -0.10615 119 ->135 0.17822 120 ->134 -0.10766 120 ->135 0.10590 123 ->133 0.13029 124 ->133 0.21814 126 ->133 0.14401 127 ->134 -0.14371 127 ->136 0.30633 127 ->137 -0.10004 Excited State 78: Singlet-A 6.5751 eV 188.57 nm f=0.0101 118 ->136 -0.11190 119 ->135 -0.18025 120 ->134 -0.10471 120 ->135 -0.12479 120 ->136 -0.15555 121 ->136 0.20100 124 ->133 0.17990 127 ->136 -0.20612 128 ->141 0.13846 129 ->137 0.14002 130 ->144 0.11087 131 ->139 -0.12810 131 ->144 0.10331 Excited State 79: Singlet-A 6.5868 eV 188.23 nm f=0.0484 119 ->135 0.16910 120 ->135 0.12287 120 ->136 -0.16497 124 ->133 0.11962 127 ->136 -0.16880 130 ->144 0.37482 131 ->139 0.15757 Excited State 80: Singlet-A 6.5945 eV 188.01 nm f=0.0083 115 ->133 0.10437 119 ->135 -0.11290 119 ->136 0.13057 121 ->134 0.11827 121 ->136 -0.10971 124 ->133 -0.10807 127 ->136 0.15011 128 ->136 0.16041 129 ->141 0.12996 130 ->144 0.22719 131 ->138 -0.12381 131 ->139 -0.15214 131 ->145 0.11421 132 ->156 0.17580 Excited State 81: Singlet-A 6.6030 eV 187.77 nm f=0.0001 130 ->138 -0.16537 131 ->138 0.64842 Excited State 82: Singlet-A 6.6348 eV 186.87 nm f=0.0546 108 ->136 -0.10888 110 ->133 -0.15023 112 ->134 0.13900 114 ->133 -0.20312 116 ->133 -0.11564 121 ->135 0.13198 130 ->139 -0.10449 131 ->139 0.32378 131 ->145 0.11350 Excited State 83: Singlet-A 6.6594 eV 186.18 nm f=0.0183 130 ->142 -0.12352 131 ->139 0.22813 132 ->142 0.54301 Excited State 84: Singlet-A 6.6610 eV 186.14 nm f=0.0496 115 ->135 0.13647 119 ->135 -0.11882 120 ->135 -0.10592 127 ->139 0.11904 130 ->139 -0.13208 131 ->139 0.31528 132 ->142 -0.38319 Excited State 85: Singlet-A 6.7159 eV 184.61 nm f=0.0233 114 ->133 -0.11353 114 ->135 0.11335 119 ->135 0.17722 121 ->135 0.30032 121 ->136 0.18081 122 ->134 0.10691 128 ->134 0.13282 130 ->139 0.15872 130 ->145 0.15017 131 ->139 -0.21287 132 ->145 -0.10922 Excited State 86: Singlet-A 6.7308 eV 184.21 nm f=0.0462 114 ->135 0.10029 119 ->135 0.11399 121 ->135 0.25197 122 ->133 0.11101 122 ->134 -0.20690 122 ->136 0.12916 125 ->134 0.10561 126 ->134 0.23865 128 ->134 -0.15659 130 ->139 0.10486 130 ->145 -0.16009 131 ->139 -0.11324 131 ->145 0.12188 Excited State 87: Singlet-A 6.7431 eV 183.87 nm f=0.0178 114 ->133 -0.20780 114 ->134 -0.10159 116 ->133 -0.11228 119 ->136 0.19316 121 ->135 -0.17893 121 ->136 0.24460 122 ->134 -0.13525 122 ->136 0.10347 125 ->134 0.12793 126 ->134 0.17949 Excited State 88: Singlet-A 6.7577 eV 183.47 nm f=0.0217 119 ->134 0.11028 119 ->136 0.21963 122 ->134 0.14061 128 ->134 0.15132 130 ->145 -0.18747 131 ->145 0.31406 131 ->146 -0.10777 132 ->145 0.11292 132 ->156 -0.12650 Excited State 89: Singlet-A 6.7783 eV 182.91 nm f=0.0458 109 ->133 -0.10697 110 ->134 -0.14778 112 ->133 0.19636 112 ->136 -0.11459 114 ->133 0.11494 114 ->134 -0.14905 115 ->133 0.27580 124 ->133 -0.12962 125 ->133 0.10632 130 ->144 0.14063 130 ->145 0.12348 131 ->145 -0.17103 131 ->146 0.14410 132 ->156 -0.12971 Excited State 90: Singlet-A 6.7912 eV 182.57 nm f=0.0059 117 ->138 -0.16183 118 ->138 -0.23654 120 ->138 0.11638 122 ->138 -0.12331 123 ->138 0.52890 124 ->138 -0.18421 Excited State 91: Singlet-A 6.8036 eV 182.23 nm f=0.0139 122 ->140 -0.11038 124 ->140 0.14572 132 ->140 0.11154 132 ->143 0.58960 Excited State 92: Singlet-A 6.8129 eV 181.98 nm f=0.0347 114 ->133 0.12102 114 ->134 -0.16823 119 ->136 -0.14544 130 ->144 -0.15854 130 ->146 0.12202 131 ->144 0.15398 131 ->145 0.39222 132 ->156 0.15583 Excited State 93: Singlet-A 6.8399 eV 181.27 nm f=0.0183 122 ->140 0.27925 124 ->140 -0.28115 125 ->140 0.10485 126 ->140 0.17854 128 ->140 -0.25280 129 ->140 -0.25051 132 ->143 0.22310 Excited State 94: Singlet-A 6.8507 eV 180.98 nm f=0.0049 130 ->145 -0.12202 131 ->142 0.41034 131 ->143 0.21030 131 ->146 0.33640 Excited State 95: Singlet-A 6.8633 eV 180.65 nm f=0.0050 112 ->133 -0.15770 130 ->145 -0.11873 131 ->142 -0.43683 131 ->146 0.24441 Excited State 96: Singlet-A 6.8783 eV 180.25 nm f=0.0072 110 ->134 0.11697 112 ->133 0.17157 114 ->134 -0.15111 114 ->136 -0.11720 115 ->133 -0.20741 115 ->136 -0.12948 120 ->136 0.10805 130 ->145 -0.21513 131 ->142 -0.16445 131 ->144 0.18040 131 ->146 0.15529 Excited State 97: Singlet-A 6.8897 eV 179.96 nm f=0.0068 115 ->133 0.11368 127 ->141 -0.14001 129 ->141 -0.16593 130 ->145 -0.20090 130 ->147 0.19125 131 ->145 -0.17705 132 ->145 0.14798 132 ->152 -0.12894 132 ->156 0.24891 132 ->160 0.14402 Excited State 98: Singlet-A 6.9146 eV 179.31 nm f=0.0657 112 ->135 -0.10678 115 ->135 0.10718 120 ->139 0.11966 127 ->139 0.28183 128 ->139 -0.18486 129 ->135 -0.10951 129 ->139 0.49533 131 ->139 -0.10546 Excited State 99: Singlet-A 6.9226 eV 179.10 nm f=0.0032 125 ->134 -0.10598 130 ->143 -0.12763 131 ->142 -0.22343 131 ->143 0.56708 Excited State 100: Singlet-A 6.9403 eV 178.64 nm f=0.0022 125 ->133 0.27753 125 ->134 0.42260 125 ->136 0.16610 126 ->133 -0.10918 126 ->134 -0.24596 126 ->136 -0.12230 131 ->143 0.13842 131 ->146 -0.17121 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -389.481118660 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Fri May 23 09:43:18 2008, MaxMem= 524288000 cpu: 4896.3 (Enter /usr/apps/chemistry/gaussian/G03/e01/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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.98017 -1.92075 -1.88294 -1.86275 -1.85122 Alpha occ. eigenvalues -- -1.82411 -1.77621 -1.75575 -1.71360 -1.58839 Alpha occ. eigenvalues -- -1.57214 -1.56954 -1.54885 -1.52178 -1.51270 Alpha occ. eigenvalues -- -1.47170 -1.45988 -1.43960 -1.39447 -1.37384 Alpha occ. eigenvalues -- -1.35693 -1.35408 -1.30472 -1.29118 -1.26156 Alpha occ. eigenvalues -- -1.25223 -1.21920 -1.19343 -1.19321 -1.12236 Alpha occ. eigenvalues -- -1.11420 -1.08621 -1.08187 -1.03816 -1.03707 Alpha occ. eigenvalues -- -1.01856 -1.00876 -1.00524 -0.99445 -0.96992 Alpha occ. eigenvalues -- -0.94483 -0.93712 -0.92829 -0.92582 -0.91741 Alpha occ. eigenvalues -- -0.90693 -0.88875 -0.88616 -0.88173 -0.86977 Alpha occ. eigenvalues -- -0.86210 -0.85965 -0.83538 -0.82705 -0.82219 Alpha occ. eigenvalues -- -0.82057 -0.81887 -0.80467 -0.80062 -0.79458 Alpha occ. eigenvalues -- -0.78849 -0.75571 -0.75130 -0.73921 -0.73511 Alpha occ. eigenvalues -- -0.72853 -0.72270 -0.71496 -0.70564 -0.69906 Alpha occ. eigenvalues -- -0.69111 -0.68406 -0.67715 -0.67401 -0.66864 Alpha occ. eigenvalues -- -0.66475 -0.66214 -0.65501 -0.65182 -0.65047 Alpha occ. eigenvalues -- -0.64502 -0.64348 -0.63847 -0.63107 -0.62389 Alpha occ. eigenvalues -- -0.62226 -0.61909 -0.61724 -0.61473 -0.61141 Alpha occ. eigenvalues -- -0.60938 -0.60416 -0.60065 -0.59282 -0.59088 Alpha occ. eigenvalues -- -0.58882 -0.58654 -0.58306 -0.57519 -0.57212 Alpha occ. eigenvalues -- -0.56751 -0.56192 -0.55963 -0.55917 -0.55787 Alpha occ. eigenvalues -- -0.55638 -0.54900 -0.54667 -0.54216 -0.53609 Alpha occ. eigenvalues -- -0.53587 -0.51293 -0.50725 -0.49461 -0.49416 Alpha occ. eigenvalues -- -0.49292 -0.47510 -0.47418 -0.47184 -0.47157 Alpha occ. eigenvalues -- -0.47093 -0.45628 -0.45124 -0.44913 -0.44230 Alpha occ. eigenvalues -- -0.43771 -0.43279 -0.43017 -0.42376 -0.39602 Alpha occ. eigenvalues -- -0.39064 -0.36937 Alpha virt. eigenvalues -- -0.13013 -0.10181 -0.09721 -0.08466 -0.07049 Alpha virt. eigenvalues -- -0.05629 -0.05575 -0.04589 -0.04434 -0.04073 Alpha virt. eigenvalues -- -0.03658 -0.03079 -0.01538 -0.01241 0.00085 Alpha virt. eigenvalues -- 0.00328 0.00522 0.00563 0.00698 0.01567 Alpha virt. eigenvalues -- 0.01731 0.01960 0.02218 0.02725 0.03157 Alpha virt. eigenvalues -- 0.03752 0.04844 0.05034 0.05579 0.06175 Alpha virt. eigenvalues -- 0.06391 0.06845 0.07301 0.07404 0.08119 Alpha virt. eigenvalues -- 0.08331 0.08597 0.08682 0.09107 0.09306 Alpha virt. eigenvalues -- 0.09507 0.10289 0.10483 0.10925 0.11979 Alpha virt. eigenvalues -- 0.12561 0.13649 0.13999 0.14091 0.14204 Alpha virt. eigenvalues -- 0.14502 0.14881 0.14952 0.14973 0.15037 Alpha virt. eigenvalues -- 0.15290 0.15373 0.15452 0.15976 0.15982 Alpha virt. eigenvalues -- 0.16559 0.16938 0.17097 0.17155 0.17359 Alpha virt. eigenvalues -- 0.17508 0.17962 0.18537 0.18734 0.18927 Alpha virt. eigenvalues -- 0.20206 0.20296 0.20604 0.21158 0.21597 Alpha virt. eigenvalues -- 0.21898 0.22268 0.22538 0.23134 0.23233 Alpha virt. eigenvalues -- 0.23523 0.23836 0.24001 0.24303 0.25084 Alpha virt. eigenvalues -- 0.26429 0.26741 0.27119 0.28430 0.29360 Alpha virt. eigenvalues -- 0.29632 0.29964 0.30062 0.30360 0.30937 Alpha virt. eigenvalues -- 0.31046 0.31351 0.32665 0.33422 0.33633 Alpha virt. eigenvalues -- 0.34344 0.35608 0.36365 0.38586 0.40532 Alpha virt. eigenvalues -- 0.40673 0.40773 0.41285 0.42360 0.43272 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.252489 2 Co 0.080323 3 N -0.240570 4 N -0.241693 5 C 0.196096 6 C 0.230885 7 C -0.139720 8 C -0.010991 9 H 0.031887 10 C 0.235246 11 C -0.008470 12 C -0.011426 13 H 0.067487 14 C -0.120113 15 C 0.243174 16 C -0.010014 17 C -0.017910 18 H 0.023700 19 C 0.075200 20 H 0.023011 21 C -0.018138 22 C -0.011906 23 H 0.060816 24 C 0.252357 25 C 0.181767 26 C -0.107476 27 C -0.012034 28 H 0.043420 29 N -0.252484 30 N -0.110202 31 C 0.034936 32 C 0.008749 33 C 0.212679 34 N -0.201310 35 H 0.093486 36 H 0.024751 37 H 0.042067 38 C 0.074906 39 H 0.037813 40 H 0.022698 41 H 0.041746 42 H 0.043591 43 H 0.040296 44 H 0.050707 45 H 0.044959 46 H 0.048538 47 H 0.041053 48 H 0.037467 49 H 0.036275 50 H 0.041197 51 H 0.185590 52 H 0.068974 53 H 0.075414 54 H 0.037064 55 S -0.321426 56 C -0.012899 57 H 0.020214 58 H 0.036853 59 C 0.105783 60 H 0.067583 61 N -0.262527 62 H 0.168045 63 C 0.422188 64 O -0.567993 65 N -0.239550 66 H 0.171559 67 C 0.102040 68 H 0.054978 69 H 0.054006 70 C 0.408187 71 O -0.546710 72 C 0.000841 73 H 0.049162 74 H 0.045858 75 C -0.007638 76 H 0.031812 77 H 0.039641 78 C 0.101517 79 H 0.052151 80 N -0.357832 81 H 0.151763 82 H 0.149408 83 C 0.467389 84 O -0.321646 85 H 0.243984 86 O -0.534353 87 C 0.470467 88 H 0.235985 89 O -0.297217 90 O -0.505005 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.252489 2 Co 0.080323 3 N -0.240570 4 N -0.241693 5 C 0.196096 6 C 0.230885 7 C -0.107833 8 C 0.077388 9 H 0.000000 10 C 0.235246 11 C 0.081122 12 C 0.092336 13 H 0.000000 14 C -0.082646 15 C 0.243174 16 C 0.073250 17 C 0.042854 18 H 0.000000 19 C 0.098211 20 H 0.000000 21 C 0.042374 22 C 0.090655 23 H 0.000000 24 C 0.252357 25 C 0.181767 26 C -0.063885 27 C 0.078970 28 H 0.000000 29 N -0.252484 30 N 0.075388 31 C 0.103910 32 C 0.084163 33 C 0.306165 34 N -0.201310 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.099657 39 H 0.000000 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 S -0.321426 56 C 0.044168 57 H 0.000000 58 H 0.000000 59 C 0.173366 60 H 0.000000 61 N -0.094483 62 H 0.000000 63 C 0.422188 64 O -0.567993 65 N -0.067990 66 H 0.000000 67 C 0.211025 68 H 0.000000 69 H 0.000000 70 C 0.408187 71 O -0.546710 72 C 0.095861 73 H 0.000000 74 H 0.000000 75 C 0.063815 76 H 0.000000 77 H 0.000000 78 C 0.153668 79 H 0.000000 80 N -0.056661 81 H 0.000000 82 H 0.000000 83 C 0.467389 84 O -0.077662 85 H 0.000000 86 O -0.534353 87 C 0.470467 88 H 0.000000 89 O -0.061232 90 O -0.505005 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 29620.0538 Charge= -134.9805 electrons Dipole moment (field-independent basis, Debye): X= -140.8471 Y= -11.6189 Z= -23.5779 Tot= 143.2788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7187.6159 YY= -4146.6736 ZZ= -2950.5903 XY= 87.1195 XZ= 76.8944 YZ= 45.0289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2425.9893 YY= 614.9530 ZZ= 1811.0363 XY= 87.1195 XZ= 76.8944 YZ= 45.0289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2427.1242 YYY= 180.3446 ZZZ= -230.2975 XYY= 1437.3561 XXY= -48.7520 XXZ= -422.1211 XZZ= -2943.0247 YZZ= -405.5745 YYZ= 951.1518 XYZ= 514.8138 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=*********** YYYY=-59129.1194 ZZZZ=-39545.4428 XXXY= -2097.9540 XXXZ= -4621.8359 YYYX= 4642.1203 YYYZ= -249.7977 ZZZX= 1474.4950 ZZZY= 2033.1581 XXYY=-38835.1449 XXZZ=-19333.8813 YYZZ=-10785.2480 XXYZ= -1791.4580 YYXZ= -542.7030 ZZXY= 75.1844 N-N= 3.342501699975D+03 E-N= 0.000000000000D+00 KE=-7.234348665881D+03 Leave Link 601 at Fri May 23 09:43:19 2008, MaxMem= 524288000 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE1\SP\RZINDO\STO-3G\C32H41Co1N9O6S1(1+)\ZNAMESKI\23- May-2008\0\\#P Zindo(Root=100)\\td1_01Zindo\\1,1\N,0,2.22620201,-1.846 90499,-0.235156\Co,0,2.0764451,0.074146,-0.042844\N,0,1.87367499,1.965 47496,-0.051729\N,0,2.24798107,0.32537901,-1.91811001\C,0,2.0811491,-2 .52389002,-1.43254495\C,0,2.04019308,-1.07983196,2.62724304\C,0,2.3564 7202,-2.345083,2.13703203\C,0,1.82817197,-0.77555299,4.09349108\H,0,2. 48421311,-3.1397419,2.86086297\C,0,2.3547821,-2.70402288,0.79047102\C, 0,2.44179106,-4.13095284,0.30027899\C,0,2.01816797,-4.01112223,-1.1735 1997\H,0,0.98111099,-4.3338809,-1.29869699\C,0,1.96443999,-1.93545997, -2.66006207\C,0,2.00756693,-0.52622002,-2.8694849\C,0,1.77920496,0.184 718,-4.1892972\C,0,1.50702906,1.636693,-3.72464395\H,0,1.78390205,2.38 528299,-4.46789503\C,0,2.36609912,1.70328999,-2.45280194\H,0,3.4111681 ,1.82623398,-2.76840901\C,0,1.00131905,3.75846004,-1.30671799\C,0,0.85 253602,4.04034185,0.20945001\H,0,-0.162247,4.31181479,0.506136\C,0,1.2 5458598,2.7115829,0.81088799\C,0,1.32223701,1.05321503,2.63121605\C,0, 1.00586104,2.29079604,2.15476203\C,0,1.13094997,0.59637803,4.06291819\ H,0,1.24694896,-1.55345595,4.59049892\N,0,1.823982,0.008348,1.87288499 \N,0,6.28497505,-0.018244,-0.006018\C,0,4.76617002,1.097278,1.09967804 \C,0,6.11665201,0.94090998,0.96983099\C,0,5.06025314,-0.40734401,-0.42 996299\N,0,4.12010813,0.25036499,0.223364\H,0,4.89590311,-1.147645,-1. 19476998\H,0,3.07495809,3.24821305,-1.16069996\H,0,0.95855898,-0.26336 899,-4.75191402\C,0,2.1270051,2.7133441,-1.30797005\H,0,0.067521,3.341 09211,-1.68904305\H,0,1.24873805,4.64937019,-1.88542104\H,0,1.53470504 ,4.8317399,0.54515398\H,0,0.53661001,2.99841595,2.82548308\H,0,1.54213 5,1.31191301,4.77579212\H,0,0.062167,0.50440401,4.27783012\H,0,2.79962 492,-0.72778898,4.59678221\H,0,1.80077899,-4.79455614,0.881495\H,0,3.4 70788,-4.49162388,0.40752199\H,0,1.79348004,-2.57263303,-3.51789308\H, 0,2.64357901,-4.57936192,-1.86315405\H,0,2.678195,0.124752,-4.81535006 \H,0,7.16626406,-0.37142599,-0.34637699\H,0,4.22075176,1.75575495,1.75 342298\H,0,6.94774294,1.41078103,1.46671295\H,0,0.44911,1.75708199,-3. 48088789\S,0,-0.181922,-0.104517,-0.41531\C,0,-0.921929,-1.21866596,0. 84184903\H,0,-1.06030703,-0.682868,1.78194499\H,0,-0.28545001,-2.08442 211,1.01018\C,0,-2.30874109,-1.68898106,0.34187201\H,0,-2.60098505,-1. 07857001,-0.51384002\N,0,-3.36677599,-1.56582797,1.34159601\H,0,-3.377 08998,-2.23861098,2.09913111\C,0,-2.24957395,-3.12266898,-0.22916\O,0, -1.18802798,-3.70899105,-0.36974499\N,0,-3.41422391,-3.727566,-0.63106 9\H,0,-3.23791003,-4.62550497,-1.05812001\C,0,-4.80042887,-3.32767105, -0.51417798\H,0,-5.40077209,-4.09943008,-1.00608099\H,0,-5.1251502,-3. 28724289,0.529755\C,0,-4.04678917,-0.401133,1.66662097\O,0,-4.77046108 ,-0.36969501,2.64376402\C,0,-3.8503201,0.78376698,0.73217201\H,0,-2.78 8764,1.05510604,0.732759\H,0,-4.07145691,0.456184,-0.288643\C,0,-4.700 50287,1.99197698,1.12475896\H,0,-5.75104523,1.70335102,1.20455098\H,0, -4.39339876,2.3462379,2.10932207\C,0,-4.57658482,3.15487003,0.125508\H ,0,-5.14109802,4.00278997,0.526438\N,0,-5.07590103,2.893502,-1.2388950 6\H,0,-5.06082582,1.90536404,-1.47214699\H,0,-6.02579212,3.22216201,-1 .36134303\C,0,-3.11931491,3.66286707,0.029796\O,0,-2.7283299,3.9420568 9,-1.21550798\H,0,-3.51264596,3.70957208,-1.77304101\O,0,-2.40454197,3 .80848908,0.99184102\C,0,-5.15162277,-1.99713397,-1.18603098\H,0,-6.77 293015,-2.01231003,-0.137041\O,0,-6.35054588,-1.48509097,-0.82775402\O ,0,-4.45377684,-1.41714704,-1.96861005\\Version=IA64L-G03RevE.01\State =1-A\HF=-389.7361696\RMSD=4.564e-09\Thermal=0.\PG=C01 [X(C32H41Co1N9O6 S1)]\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 1 hours 6 minutes 42.5 seconds. File lengths (MBytes): RWF= 1553 Int= 0 D2E= 0 Chk= 257 Scr= 1 Normal termination of Gaussian 03 at Fri May 23 09:43:22 2008.