Entering Gaussian System, Link 0=g03 Input=td70pz1.gjf Output=td70pz1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-1105.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 1106. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.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: AM64L-G03RevD.01 13-Oct-2005 19-May-2008 ****************************************** %NProc=2 Will use up to 2 processors via shared memory. %NProcl=4 Will use up to 4 processors via Linda. %Mem=250MW %NoSave %chk=td70pz1.chk ---------------------------- # B3LYP/6-311G** TD(Root=70) ---------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2/1; 9/8=70,42=1/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; ------- td70pz1 ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 2.2262 -1.84691 -0.23516 Co 2.07645 0.07415 -0.04284 N 1.87368 1.96548 -0.05173 N 2.24798 0.32538 -1.91811 C 2.08115 -2.52389 -1.43255 C 2.04019 -1.07983 2.62724 C 2.35647 -2.34508 2.13703 C 1.82817 -0.77555 4.09349 H 2.48421 -3.13974 2.86086 C 2.35478 -2.70402 0.79047 C 2.44179 -4.13095 0.30028 C 2.01817 -4.01112 -1.17352 H 0.98111 -4.33388 -1.2987 C 1.96444 -1.93546 -2.66006 C 2.00757 -0.52622 -2.86949 C 1.77921 0.18472 -4.1893 C 1.50703 1.63669 -3.72464 H 1.7839 2.38528 -4.4679 C 2.3661 1.70329 -2.4528 H 3.41117 1.82623 -2.76841 C 1.00132 3.75846 -1.30672 C 0.85254 4.04034 0.20945 H -0.16225 4.31182 0.50614 C 1.25459 2.71158 0.81089 C 1.32224 1.05322 2.63122 C 1.00586 2.2908 2.15476 C 1.13095 0.59638 4.06292 H 1.24695 -1.55346 4.5905 N 1.82398 0.00835 1.87289 N 6.28498 -0.01824 -0.00602 C 4.76617 1.09728 1.09968 C 6.11665 0.94091 0.96983 C 5.06025 -0.40734 -0.42996 N 4.12011 0.25037 0.22336 H 4.8959 -1.14765 -1.19477 H 3.07496 3.24821 -1.1607 H 0.95856 -0.26337 -4.75191 C 2.12701 2.71334 -1.30797 H 0.06752 3.34109 -1.68904 H 1.24874 4.64937 -1.88542 H 1.53471 4.83174 0.54515 H 0.53661 2.99842 2.82548 H 1.54214 1.31191 4.77579 H 0.06217 0.5044 4.27783 H 2.79963 -0.72779 4.59678 H 1.80078 -4.79456 0.8815 H 3.47079 -4.49162 0.40752 H 1.79348 -2.57263 -3.51789 H 2.64358 -4.57936 -1.86315 H 2.6782 0.12475 -4.81535 H 7.16626 -0.37143 -0.34638 H 4.22075 1.75576 1.75342 H 6.94774 1.41078 1.46671 H 0.44911 1.75708 -3.48089 S -0.18192 -0.10452 -0.41531 C -0.92193 -1.21867 0.84185 H -1.06031 -0.68287 1.78195 H -0.28545 -2.08442 1.01018 C -2.30874 -1.68898 0.34187 H -2.60099 -1.07857 -0.51384 N -3.36678 -1.56583 1.3416 H -3.37709 -2.23861 2.09913 C -2.24957 -3.12267 -0.22916 O -1.18803 -3.70899 -0.36975 N -3.41422 -3.72757 -0.63107 H -3.23791 -4.62551 -1.05812 C -4.80043 -3.32767 -0.51418 H -5.40077 -4.09943 -1.00608 H -5.12515 -3.28724 0.52976 C -4.04679 -0.40113 1.66662 O -4.77046 -0.3697 2.64376 C -3.85032 0.78377 0.73217 H -2.78876 1.05511 0.73276 H -4.07146 0.45618 -0.28864 C -4.7005 1.99198 1.12476 H -5.75105 1.70335 1.20455 H -4.3934 2.34624 2.10932 C -4.57659 3.15487 0.12551 H -5.1411 4.00279 0.52644 N -5.0759 2.8935 -1.2389 H -5.06083 1.90536 -1.47215 H -6.02579 3.22216 -1.36134 C -3.11931 3.66287 0.0298 O -2.72833 3.94206 -1.21551 H -3.51265 3.70957 -1.77304 O -2.40454 3.80849 0.99184 C -5.15162 -1.99713 -1.18603 H -6.77293 -2.01231 -0.13704 O -6.35055 -1.48509 -0.82775 O -4.45378 -1.41715 -1.96861 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 Standard basis: 6-311G(d,p) (5D, 7F) There are 1164 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1164 basis functions, 1959 primitive gaussians, 1218 cartesian basis functions 193 alpha electrons 193 beta electrons nuclear repulsion energy 8464.9873787409 Hartrees. NAtoms= 90 NActive= 90 NUniq= 90 SFac= 7.50D-01 NAtFMM= 320 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 1164 RedAO= T NBF= 1164 NBsUse= 1164 1.00D-06 NBFU= 1164 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. 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. EnCoef did 3 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 9 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB+HF-LYP) = -3969.73309581 A.U. after 22 cycles Convg = 0.9922D-08 -V/T = 2.0025 S**2 = 0.0000 ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 62 1164 NBasis= 1164 NAE= 193 NBE= 193 NFC= 61 NFV= 0 NROrb= 1103 NOA= 132 NOB= 132 NVA= 971 NVB= 971 Would need an additional827316714638 words for in-memory AO integral storage. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 280 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 280 NMult 280 CISAX will form 26 AO SS matrices at one time. New state 2 was old state 3 New state 3 was old state 31 New state 4 was old state 2 New state 5 was old state 4 New state 6 was old state 4 New state 8 was old state 6 New state 9 was old state 12 New state 10 was old state 5 New state 11 was old state 57 New state 13 was old state 26 New state 14 was old state 10 New state 15 was old state 8 New state 16 was old state 11 New state 17 was old state 6 New state 18 was old state 16 New state 19 was old state 14 New state 20 was old state 15 New state 21 was old state 5 New state 22 was old state 19 New state 23 was old state 22 New state 24 was old state 22 New state 25 was old state 20 New state 26 was old state 17 New state 27 was old state 18 New state 28 was old state 21 New state 29 was old state 23 New state 30 was old state 38 New state 31 was old state 27 New state 32 was old state 25 New state 33 was old state 29 New state 34 was old state 37 New state 35 was old state 38 New state 36 was old state 31 New state 37 was old state 33 New state 38 was old state 28 New state 39 was old state 30 New state 40 was old state 45 New state 41 was old state 45 New state 42 was old state 36 New state 43 was old state 34 New state 44 was old state 32 New state 45 was old state 26 New state 46 was old state 40 New state 47 was old state 52 New state 48 was old state 39 New state 49 was old state 44 New state 50 was old state 55 New state 51 was old state 47 New state 52 was old state 50 New state 53 was old state 41 New state 54 was old state 55 New state 55 was old state 53 New state 56 was old state 53 New state 57 was old state 51 New state 58 was old state 46 New state 59 was old state 54 New state 60 was old state 48 New state 62 was old state 59 New state 63 was old state 58 New state 64 was old state 63 New state 65 was old state 56 New state 66 was old state 56 New state 67 was old state 69 New state 68 was old state 65 New state 70 was old state 66 Iteration 2 Dimension 420 NMult 420 New state 6 was old state 9 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 New state 12 was old state 13 New state 13 was old state 12 New state 15 was old state 17 New state 16 was old state 15 New state 17 was old state 16 New state 18 was old state 16 New state 20 was old state 18 New state 21 was old state 20 New state 22 was old state 23 New state 23 was old state 22 New state 25 was old state 26 New state 26 was old state 25 New state 32 was old state 34 New state 33 was old state 32 New state 34 was old state 33 New state 35 was old state 39 New state 36 was old state 35 New state 37 was old state 36 New state 38 was old state 35 New state 39 was old state 36 New state 40 was old state 38 New state 41 was old state 40 New state 43 was old state 45 New state 44 was old state 52 New state 45 was old state 43 New state 46 was old state 44 New state 47 was old state 46 New state 48 was old state 47 New state 49 was old state 48 New state 50 was old state 48 New state 51 was old state 49 New state 53 was old state 50 New state 54 was old state 51 New state 55 was old state 53 New state 56 was old state 59 New state 57 was old state 56 New state 58 was old state 57 New state 59 was old state 61 New state 60 was old state 58 New state 61 was old state 60 New state 62 was old state 60 New state 63 was old state 62 New state 65 was old state 63 New state 66 was old state 64 New state 67 was old state 66 New state 68 was old state 65 New state 69 was old state 67 New state 70 was old state 69 Iteration 3 Dimension 560 NMult 560 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 280 NMult 840 Iteration 2 Dimension 420 NMult 980 Iteration 3 Dimension 438 NMult 998 *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0470 0.0673 0.0549 0.0005 2 0.0600 -0.0118 -0.0146 0.0002 3 0.0234 -0.0191 -0.0778 0.0004 4 -0.1517 0.5397 0.6247 0.0435 5 -0.0177 0.1150 0.1649 0.0028 6 0.0516 -0.1936 -0.2272 0.0065 7 -0.0478 -0.0497 -0.1921 0.0030 8 -0.2339 0.1875 0.0704 0.0069 9 0.5117 0.1129 0.0952 0.0207 10 -0.0041 -0.5090 0.4372 0.0365 11 0.0640 -0.2282 -0.2425 0.0095 12 -0.0706 0.4367 -0.4546 0.0347 13 -0.0081 -0.0170 -0.1048 0.0010 14 -0.0763 0.3053 0.2829 0.0160 15 -0.4313 -0.0467 0.0446 0.0176 16 -0.0501 0.0854 -0.2337 0.0060 17 -0.1802 0.9613 -0.6761 0.1326 18 0.0548 -0.2058 0.4552 0.0238 19 0.0370 -0.2504 -0.1327 0.0078 20 -0.0593 0.2086 -0.2661 0.0114 21 0.0465 -0.1745 -0.2587 0.0100 22 0.0699 -0.3927 -0.4396 0.0360 23 -0.0610 -0.0544 0.0101 0.0007 24 0.1372 -0.0610 -0.0815 0.0030 25 0.0922 0.2406 0.3060 0.0169 26 0.0753 -0.0344 -0.1027 0.0018 27 0.4267 0.1070 0.0516 0.0211 28 -0.6775 -0.0734 -0.0315 0.0501 29 0.4219 -0.0105 -0.0245 0.0194 30 0.1355 0.1602 0.1498 0.0072 31 -0.0309 0.1274 0.2147 0.0069 32 -0.3615 0.0356 0.0425 0.0148 33 -0.0641 0.2892 -0.1977 0.0141 34 0.1140 0.2517 -0.1550 0.0112 35 0.1330 0.5924 -0.4250 0.0615 36 0.2705 0.1906 0.2294 0.0183 37 -0.6030 -0.0923 0.0986 0.0433 38 0.2289 0.0273 -0.1109 0.0074 39 0.0662 -0.0888 0.0481 0.0017 40 0.1813 0.0006 -0.0171 0.0039 41 0.1691 0.1053 -0.0611 0.0051 42 0.2784 0.3063 -0.0259 0.0204 43 0.1428 -0.4604 -0.1848 0.0317 44 -0.0840 0.1895 0.6202 0.0511 45 0.0354 -0.0164 0.0695 0.0008 46 -0.0634 0.0643 0.0362 0.0011 47 -0.0035 0.0363 -0.0036 0.0002 48 -0.1832 -0.0063 0.0615 0.0046 49 -0.3606 -0.1427 -0.0073 0.0187 50 0.1474 0.0130 -0.0030 0.0027 51 0.2116 -0.0544 -0.0639 0.0065 52 -0.7190 -0.1182 0.0132 0.0664 53 0.1537 -0.0141 -0.0214 0.0030 54 -0.0744 0.0285 -0.0244 0.0009 55 0.1700 0.0778 0.0817 0.0052 56 0.4211 0.0875 0.0314 0.0234 57 0.0652 0.0086 -0.0069 0.0006 58 -0.1149 -0.0483 0.0044 0.0020 59 -0.0228 0.0000 -0.1770 0.0041 60 -0.0122 0.0026 0.0126 0.0000 61 -0.4234 0.0031 0.0262 0.0230 62 0.2767 0.0137 -0.0101 0.0098 63 0.0437 0.0278 0.1793 0.0045 64 -0.3159 -0.1346 -0.2707 0.0248 65 -0.2014 -0.0944 0.0384 0.0066 66 0.3095 -0.2260 0.0264 0.0193 67 -0.0543 0.1334 0.0009 0.0027 68 -0.0183 -0.0550 0.0339 0.0006 69 -0.1806 -0.1235 0.0781 0.0071 70 -0.1289 -0.3107 0.1852 0.0195 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 -0.0026 -0.0086 -0.0052 0.0010 2 -0.0046 0.0074 0.0086 0.0014 3 -0.0037 0.0031 0.0048 0.0003 4 0.0129 -0.0499 -0.0587 0.0440 5 0.0025 -0.0112 -0.0171 0.0028 6 -0.0055 0.0215 0.0257 0.0072 7 0.0053 0.0038 0.0195 0.0026 8 0.0228 -0.0207 -0.0075 0.0061 9 -0.0465 -0.0119 -0.0089 0.0145 10 -0.0018 0.0611 -0.0534 0.0362 11 -0.0072 0.0260 0.0265 0.0077 12 0.0082 -0.0607 0.0613 0.0386 13 0.0003 0.0035 0.0160 0.0014 14 0.0102 -0.0402 -0.0360 0.0150 15 0.0573 0.0043 -0.0044 0.0159 16 0.0063 -0.0119 0.0319 0.0057 17 0.0232 -0.1349 0.0957 0.1322 18 -0.0069 0.0312 -0.0637 0.0239 19 -0.0043 0.0332 0.0160 0.0064 20 0.0075 -0.0319 0.0388 0.0118 21 -0.0071 0.0268 0.0390 0.0101 22 -0.0111 0.0599 0.0673 0.0358 23 0.0082 0.0078 -0.0004 0.0005 24 -0.0217 0.0110 0.0138 0.0033 25 -0.0130 -0.0385 -0.0475 0.0165 26 -0.0094 0.0061 0.0169 0.0017 27 -0.0670 -0.0187 -0.0068 0.0202 28 0.1060 0.0129 0.0048 0.0472 29 -0.0667 0.0022 0.0050 0.0183 30 -0.0215 -0.0289 -0.0238 0.0076 31 0.0048 -0.0234 -0.0330 0.0067 32 0.0568 -0.0019 -0.0108 0.0135 33 0.0109 -0.0483 0.0303 0.0135 34 -0.0159 -0.0395 0.0286 0.0105 35 -0.0198 -0.1006 0.0710 0.0617 36 -0.0446 -0.0307 -0.0413 0.0183 37 0.1016 0.0119 -0.0142 0.0418 38 -0.0381 -0.0039 0.0145 0.0066 39 -0.0099 0.0149 -0.0086 0.0015 40 -0.0313 0.0006 0.0025 0.0037 41 -0.0296 -0.0200 0.0106 0.0052 42 -0.0478 -0.0558 0.0039 0.0203 43 -0.0264 0.0843 0.0353 0.0338 44 0.0152 -0.0354 -0.1157 0.0553 45 -0.0063 0.0021 -0.0113 0.0006 46 0.0108 -0.0119 -0.0075 0.0012 47 -0.0005 -0.0086 -0.0002 0.0003 48 0.0317 0.0002 -0.0137 0.0043 49 0.0673 0.0266 0.0012 0.0188 50 -0.0283 -0.0027 0.0012 0.0029 51 -0.0388 0.0074 0.0096 0.0059 52 0.1309 0.0201 -0.0025 0.0624 53 -0.0286 -0.0022 0.0075 0.0031 54 0.0148 -0.0045 0.0080 0.0011 55 -0.0311 -0.0157 -0.0126 0.0048 56 -0.0778 -0.0160 -0.0051 0.0223 57 -0.0129 -0.0021 -0.0007 0.0006 58 0.0232 0.0073 0.0002 0.0021 59 0.0029 -0.0018 0.0352 0.0043 60 0.0033 -0.0003 -0.0031 0.0001 61 0.0787 -0.0016 -0.0022 0.0215 62 -0.0541 -0.0030 0.0024 0.0102 63 -0.0084 -0.0095 -0.0327 0.0042 64 0.0613 0.0306 0.0502 0.0247 65 0.0330 0.0162 -0.0074 0.0048 66 -0.0611 0.0392 0.0003 0.0179 67 0.0108 -0.0251 -0.0028 0.0026 68 0.0036 0.0107 -0.0065 0.0006 69 0.0334 0.0225 -0.0138 0.0061 70 0.0267 0.0613 -0.0374 0.0196 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.1330 -0.3487 -0.0961 2 -0.0499 0.4064 -0.6983 3 -0.0276 -1.2521 -1.0517 4 2.5928 0.5883 -0.2867 5 0.5030 -0.6653 0.7940 6 0.5598 -0.2606 0.4784 7 0.1831 0.4243 -0.1836 8 -0.2634 -0.1633 0.4403 9 0.0238 0.0432 0.1023 10 0.0417 0.1837 0.1886 11 -0.7726 0.1026 -0.2120 12 0.0400 -0.1626 -0.1703 13 -1.0682 -0.1559 -0.0790 14 0.5277 0.3005 -0.1903 15 0.1114 0.0195 -0.0098 16 -0.2616 -0.1776 0.0403 17 0.1695 -0.1371 -0.4917 18 0.4345 0.3365 0.0423 19 -0.7721 -0.3188 0.2008 20 -0.1083 -0.2509 -0.0941 21 0.5841 -0.2123 0.3174 22 0.4656 -0.5633 0.6284 23 0.0419 0.0218 -0.0158 24 0.3394 0.2913 -0.2521 25 -0.2501 0.0991 -0.1288 26 0.1355 -0.0274 0.0726 27 0.0303 0.1252 -0.0870 28 0.0427 -0.0837 0.0272 29 0.0337 0.0470 0.1538 30 -0.3397 0.0304 -0.0357 31 -0.1173 0.3019 -0.1942 32 0.0436 -0.2006 -0.2314 33 -0.0935 -0.0925 -0.2021 34 -0.0045 0.0441 -0.0519 35 -0.0023 -0.1146 -0.3856 36 -0.0122 0.2715 -0.3177 37 -0.4035 0.0198 0.1449 38 -0.8354 -0.1833 -0.1532 39 0.0003 -0.0774 -0.0514 40 -0.1265 -0.0633 0.0517 41 -0.0917 -0.0594 -0.2593 42 0.0657 -0.1049 -0.4684 43 -0.0975 -0.0746 0.6771 44 0.0222 0.7638 -0.0904 45 0.0323 0.0713 0.1122 46 0.0303 0.0774 -0.0777 47 -0.0139 0.1254 -0.1527 48 -0.0729 0.0559 -0.2874 49 -0.0338 -0.0768 0.1897 50 0.0570 -0.0678 0.1348 51 0.0850 0.1483 -0.0072 52 0.0380 -0.1146 0.0552 53 0.0221 0.0091 -0.0323 54 -0.1796 -0.1135 -0.0531 55 -0.0358 0.1715 0.0587 56 -0.1191 0.1433 0.1969 57 0.0051 -0.0535 0.1279 58 0.1448 -0.0096 0.0622 59 0.0487 -0.1369 0.1128 60 0.0364 0.0008 0.0130 61 0.2016 -0.0642 -0.0063 62 -0.0476 0.1190 -0.0360 63 0.2271 0.1758 -0.1380 64 -0.0655 -0.2322 0.1566 65 0.3552 -0.1006 0.2013 66 -0.1092 -0.1990 0.2458 67 0.1671 0.0026 -0.0199 68 0.1319 -0.0114 0.0325 69 -0.0381 0.0309 0.0899 70 0.0723 0.0620 0.2030 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0003 0.0030 0.0005 10.3549 2 0.0002 0.0030 -0.0060 -8.8446 3 0.0001 -0.0039 -0.0051 -23.1354 4 0.0334 -0.0294 0.0168 53.2262 5 0.0012 0.0075 -0.0136 -11.1478 6 -0.0031 -0.0056 0.0123 7.9624 7 0.0010 0.0016 -0.0036 -2.1529 8 -0.0060 0.0034 -0.0033 -12.7990 9 -0.0011 -0.0005 -0.0009 -5.4484 10 -0.0001 0.0112 -0.0101 2.0807 11 0.0056 0.0027 -0.0056 5.0098 12 0.0003 0.0099 -0.0104 -0.4338 13 -0.0004 -0.0006 -0.0013 -3.9532 14 0.0054 -0.0121 0.0068 0.2425 15 0.0064 0.0001 0.0000 11.0590 16 -0.0016 0.0021 0.0013 2.9920 17 0.0039 0.0185 -0.0471 -41.3014 18 -0.0030 0.0105 -0.0027 8.0139 19 0.0033 -0.0106 0.0032 -6.6759 20 -0.0008 0.0080 -0.0037 5.7310 21 -0.0042 -0.0057 0.0124 3.9731 22 -0.0052 -0.0337 0.0423 5.2303 23 0.0003 0.0002 0.0000 0.7824 24 -0.0074 0.0032 -0.0035 -11.4859 25 0.0033 -0.0038 0.0061 8.2911 26 -0.0013 -0.0002 0.0012 -0.3163 27 -0.0020 -0.0023 0.0006 -5.5435 28 0.0045 -0.0011 0.0001 5.2308 29 -0.0022 0.0001 0.0008 -1.9905 30 0.0073 -0.0009 0.0008 10.5074 31 -0.0006 -0.0071 0.0064 -1.7445 32 0.0025 0.0004 0.0025 7.6540 33 -0.0010 0.0045 -0.0061 -3.7777 34 0.0001 -0.0017 -0.0015 -4.4309 35 0.0000 0.0115 -0.0274 -22.2072 36 0.0005 -0.0083 0.0131 7.4440 37 -0.0410 0.0002 -0.0021 -59.2862 38 0.0319 0.0007 -0.0022 41.9295 39 0.0000 -0.0012 0.0004 -0.9654 40 0.0040 0.0000 0.0001 5.4496 41 0.0027 0.0012 -0.0028 1.5182 42 -0.0031 0.0058 -0.0018 1.1696 43 0.0026 -0.0063 0.0239 26.6883 44 0.0003 -0.0270 0.0105 -21.3908 45 -0.0002 0.0001 -0.0013 -1.7272 46 0.0003 -0.0009 0.0006 -0.0165 47 0.0000 -0.0011 0.0000 -1.3278 48 -0.0023 0.0000 0.0039 2.0831 49 -0.0023 -0.0020 0.0002 -5.1796 50 -0.0016 0.0002 0.0002 -1.6110 51 -0.0033 0.0011 -0.0001 -2.8641 52 0.0050 -0.0023 -0.0001 3.1757 53 -0.0006 0.0000 -0.0002 -1.1210 54 -0.0027 0.0005 -0.0004 -3.2174 55 0.0011 -0.0027 -0.0007 -2.8919 56 0.0093 -0.0023 -0.0010 7.4188 57 -0.0001 0.0001 -0.0001 -0.0532 58 0.0034 -0.0001 0.0000 4.0820 59 0.0001 0.0002 0.0040 5.3676 60 0.0001 0.0000 0.0000 0.0978 61 0.0159 0.0001 0.0000 19.6344 62 0.0026 -0.0004 -0.0001 2.6267 63 -0.0019 -0.0017 0.0045 1.1429 64 -0.0040 -0.0071 0.0079 -3.9353 65 0.0117 -0.0016 -0.0015 10.3844 66 0.0067 -0.0078 0.0001 -1.2699 67 0.0018 -0.0001 0.0001 2.1502 68 0.0005 -0.0001 -0.0002 0.1608 69 -0.0013 0.0007 -0.0012 -2.1541 70 0.0019 0.0038 -0.0076 -2.2033 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0062 -0.0235 -0.0053 5.3044 2 -0.0030 -0.0048 0.0102 -0.5739 3 -0.0006 0.0239 0.0818 -24.7581 4 -0.3933 0.3175 -0.1791 60.0811 5 -0.0089 -0.0765 0.1310 -10.7284 6 0.0289 0.0505 -0.1087 6.9273 7 -0.0087 -0.0211 0.0353 -1.2774 8 0.0616 -0.0306 0.0310 -14.6134 9 0.0122 0.0049 0.0097 -6.3106 10 -0.0002 -0.0935 0.0824 2.6444 11 -0.0494 -0.0234 0.0514 5.0520 12 -0.0028 -0.0710 0.0774 -0.8426 13 0.0086 0.0027 0.0083 -4.6029 14 -0.0403 0.0917 -0.0538 0.5642 15 -0.0481 -0.0009 -0.0004 11.6484 16 0.0131 -0.0152 -0.0094 2.7050 17 -0.0306 -0.1318 0.3324 -40.0807 18 0.0238 -0.0692 0.0193 6.1727 19 -0.0286 0.0798 -0.0267 -5.7960 20 0.0064 -0.0523 0.0250 4.9209 21 0.0272 0.0370 -0.0821 4.2199 22 0.0325 0.2212 -0.2762 5.2991 23 -0.0026 -0.0012 -0.0002 0.9191 24 0.0466 -0.0178 0.0205 -11.6298 25 -0.0231 0.0238 -0.0394 9.1048 26 0.0102 0.0009 -0.0075 -0.8710 27 0.0129 0.0134 -0.0045 -5.1475 28 -0.0289 0.0061 -0.0009 5.5742 29 0.0142 -0.0005 -0.0038 -2.3461 30 -0.0460 0.0049 -0.0053 10.9585 31 0.0036 0.0385 -0.0417 -0.0933 32 -0.0158 -0.0072 -0.0098 7.7205 33 0.0060 -0.0267 0.0400 -4.5294 34 -0.0005 0.0111 0.0080 -4.3943 35 -0.0003 -0.0679 0.1639 -22.5615 36 -0.0033 0.0518 -0.0729 5.7580 37 0.2433 -0.0018 0.0143 -60.2843 38 -0.1912 -0.0050 0.0170 42.2500 39 0.0000 0.0069 -0.0025 -1.0430 40 -0.0229 0.0000 -0.0009 5.6222 41 -0.0155 -0.0063 0.0158 1.3969 42 0.0183 -0.0321 0.0121 0.4020 43 -0.0139 0.0343 -0.1251 24.6865 44 -0.0019 0.1447 -0.0561 -20.4620 45 0.0011 -0.0012 0.0078 -1.8312 46 -0.0019 0.0050 -0.0028 -0.0569 47 0.0000 0.0045 0.0006 -1.2142 48 0.0134 -0.0004 -0.0177 1.0996 49 0.0122 0.0110 -0.0014 -5.1256 50 0.0084 -0.0009 -0.0004 -1.6789 51 0.0180 -0.0081 0.0005 -2.4446 52 -0.0273 0.0135 0.0007 3.0680 53 0.0034 -0.0001 0.0007 -0.9328 54 0.0134 -0.0032 0.0013 -2.6936 55 -0.0061 0.0133 0.0048 -2.8399 56 -0.0501 0.0125 0.0062 7.4083 57 0.0003 -0.0005 -0.0009 0.2385 58 -0.0166 0.0005 0.0003 3.7474 59 -0.0011 0.0000 -0.0200 4.9699 60 -0.0004 0.0000 0.0002 0.0660 61 -0.0854 -0.0002 -0.0002 20.2066 62 -0.0132 0.0016 0.0004 2.6350 63 0.0099 0.0049 -0.0247 2.3438 64 0.0207 0.0313 -0.0424 -2.2588 65 -0.0715 0.0095 0.0077 12.8022 66 -0.0338 0.0450 0.0065 -4.1643 67 -0.0091 0.0003 0.0000 2.0625 68 -0.0024 0.0006 0.0011 0.1623 69 0.0069 -0.0038 0.0070 -2.3754 70 -0.0093 -0.0193 0.0376 -2.1247 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 -0.0001 -0.0006 -0.0003 0.0007 2 -0.0003 -0.0001 -0.0001 0.0003 3 -0.0001 -0.0001 -0.0004 0.0003 4 -0.0020 -0.0270 -0.0367 0.0437 5 0.0000 -0.0013 -0.0028 0.0028 6 -0.0003 -0.0042 -0.0058 0.0068 7 -0.0003 -0.0002 -0.0037 0.0028 8 -0.0053 -0.0039 -0.0005 0.0065 9 -0.0238 -0.0013 -0.0008 0.0173 10 0.0000 -0.0311 -0.0234 0.0363 11 -0.0005 -0.0059 -0.0064 0.0085 12 -0.0006 -0.0265 -0.0278 0.0366 13 0.0000 -0.0001 -0.0017 0.0012 14 -0.0008 -0.0123 -0.0102 0.0155 15 -0.0247 -0.0002 -0.0002 0.0167 16 -0.0003 -0.0010 -0.0075 0.0059 17 -0.0042 -0.1296 -0.0647 0.1324 18 -0.0004 -0.0064 -0.0290 0.0239 19 -0.0002 -0.0083 -0.0021 0.0071 20 -0.0004 -0.0067 -0.0103 0.0116 21 -0.0003 -0.0047 -0.0101 0.0101 22 -0.0008 -0.0235 -0.0296 0.0359 23 -0.0005 -0.0004 0.0000 0.0006 24 -0.0030 -0.0007 -0.0011 0.0032 25 -0.0012 -0.0093 -0.0145 0.0167 26 -0.0007 -0.0002 -0.0017 0.0018 27 -0.0286 -0.0020 -0.0003 0.0206 28 -0.0718 -0.0009 -0.0002 0.0486 29 -0.0281 0.0000 -0.0001 0.0189 30 -0.0029 -0.0046 -0.0036 0.0074 31 -0.0001 -0.0030 -0.0071 0.0068 32 -0.0206 -0.0001 -0.0005 0.0141 33 -0.0007 -0.0140 -0.0060 0.0138 34 -0.0018 -0.0099 -0.0044 0.0108 35 -0.0026 -0.0596 -0.0302 0.0616 36 -0.0121 -0.0058 -0.0095 0.0182 37 -0.0612 -0.0011 -0.0014 0.0425 38 -0.0087 -0.0001 -0.0016 0.0070 39 -0.0007 -0.0013 -0.0004 0.0016 40 -0.0057 0.0000 0.0000 0.0038 41 -0.0050 -0.0021 -0.0006 0.0052 42 -0.0133 -0.0171 -0.0001 0.0203 43 -0.0038 -0.0388 -0.0065 0.0327 44 -0.0013 -0.0067 -0.0717 0.0531 45 -0.0002 0.0000 -0.0008 0.0007 46 -0.0007 -0.0008 -0.0003 0.0011 47 0.0000 -0.0003 0.0000 0.0002 48 -0.0058 0.0000 -0.0008 0.0044 49 -0.0243 -0.0038 0.0000 0.0187 50 -0.0042 0.0000 0.0000 0.0028 51 -0.0082 -0.0004 -0.0006 0.0061 52 -0.0941 -0.0024 0.0000 0.0643 53 -0.0044 0.0000 -0.0002 0.0030 54 -0.0011 -0.0001 -0.0002 0.0009 55 -0.0053 -0.0012 -0.0010 0.0050 56 -0.0327 -0.0014 -0.0002 0.0229 57 -0.0008 0.0000 0.0000 0.0006 58 -0.0027 -0.0004 0.0000 0.0020 59 -0.0001 0.0000 -0.0062 0.0042 60 0.0000 0.0000 0.0000 0.0001 61 -0.0333 0.0000 -0.0001 0.0222 62 -0.0150 0.0000 0.0000 0.0100 63 -0.0004 -0.0003 -0.0059 0.0043 64 -0.0194 -0.0041 -0.0136 0.0247 65 -0.0067 -0.0015 -0.0003 0.0056 66 -0.0189 -0.0089 0.0000 0.0185 67 -0.0006 -0.0033 0.0000 0.0026 68 -0.0001 -0.0006 -0.0002 0.0006 69 -0.0060 -0.0028 -0.0011 0.0066 70 -0.0034 -0.0190 -0.0069 0.0196 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 1.9587 eV 632.99 nm f=0.0005 193 -> 194 0.64614 193 -> 195 -0.20823 Excited State 2: Singlet-A 1.9754 eV 627.65 nm f=0.0002 179 -> 195 0.10683 181 -> 195 0.19254 191 -> 195 -0.19936 193 -> 194 0.25823 193 -> 195 0.50154 193 -> 196 -0.13984 Excited State 3: Singlet-A 2.4577 eV 504.47 nm f=0.0004 179 -> 195 0.20894 181 -> 195 -0.15922 181 -> 197 0.18509 186 -> 195 0.17676 187 -> 195 0.36585 187 -> 196 -0.13411 188 -> 195 -0.12004 191 -> 197 -0.16813 193 -> 197 0.26119 Excited State 4: Singlet-A 2.5185 eV 492.29 nm f=0.0435 180 -> 197 0.12862 192 -> 194 0.62826 192 -> 197 0.12304 Excited State 5: Singlet-A 2.7942 eV 443.72 nm f=0.0028 181 -> 195 -0.23344 187 -> 197 -0.13052 191 -> 195 0.33018 191 -> 196 -0.12115 193 -> 195 0.39429 193 -> 196 0.21817 193 -> 197 -0.12658 Excited State 6: Singlet-A 2.9095 eV 426.14 nm f=0.0065 180 -> 194 0.13608 180 -> 197 0.44383 180 -> 198 0.13939 180 -> 199 0.11008 192 -> 194 -0.15558 192 -> 197 0.31319 193 -> 196 -0.24073 Excited State 7: Singlet-A 2.9330 eV 422.73 nm f=0.0030 181 -> 195 0.10243 187 -> 195 -0.12357 193 -> 196 0.51699 193 -> 197 0.33757 Excited State 8: Singlet-A 2.9662 eV 417.99 nm f=0.0069 179 -> 195 -0.15555 180 -> 197 -0.13804 186 -> 195 -0.12932 187 -> 195 -0.19914 191 -> 195 0.15679 192 -> 195 -0.15175 193 -> 196 -0.30387 193 -> 197 0.38040 Excited State 9: Singlet-A 2.9731 eV 417.02 nm f=0.0207 180 -> 195 0.16098 188 -> 195 0.11210 191 -> 194 0.17537 192 -> 195 0.57964 193 -> 197 0.14250 Excited State 10: Singlet-A 3.3046 eV 375.18 nm f=0.0365 191 -> 194 0.54360 191 -> 197 0.14666 192 -> 196 0.28521 193 -> 197 0.15851 Excited State 11: Singlet-A 3.3822 eV 366.58 nm f=0.0095 179 -> 197 0.13717 186 -> 197 0.11003 187 -> 194 0.25325 187 -> 197 0.28942 188 -> 194 -0.23871 188 -> 197 -0.13462 189 -> 194 -0.16035 191 -> 195 0.25151 192 -> 197 0.13971 Excited State 12: Singlet-A 3.5233 eV 351.90 nm f=0.0347 181 -> 197 0.12998 191 -> 197 -0.30272 192 -> 195 0.13744 192 -> 196 0.48843 193 -> 197 -0.20157 Excited State 13: Singlet-A 3.5436 eV 349.88 nm f=0.0010 180 -> 197 -0.21364 186 -> 194 -0.18227 186 -> 197 -0.13642 187 -> 194 -0.19118 189 -> 194 -0.13297 192 -> 197 0.48738 Excited State 14: Singlet-A 3.6431 eV 340.32 nm f=0.0160 180 -> 197 -0.17421 186 -> 194 0.11731 187 -> 197 0.11026 188 -> 194 0.30929 189 -> 194 0.45015 190 -> 194 0.21465 192 -> 197 0.21036 Excited State 15: Singlet-A 3.7764 eV 328.31 nm f=0.0176 180 -> 195 0.53636 180 -> 196 -0.18571 186 -> 195 0.12181 192 -> 195 -0.20662 192 -> 196 0.11115 Excited State 16: Singlet-A 3.7868 eV 327.41 nm f=0.0060 189 -> 194 -0.20795 190 -> 194 0.62873 Excited State 17: Singlet-A 3.8280 eV 323.89 nm f=0.1326 181 -> 197 -0.14756 187 -> 194 -0.10910 188 -> 194 0.17468 189 -> 194 -0.12074 190 -> 194 -0.16827 191 -> 194 -0.25876 191 -> 197 0.24755 192 -> 195 0.10216 192 -> 196 0.27156 193 -> 197 0.17544 193 -> 198 -0.15497 193 -> 199 -0.13530 Excited State 18: Singlet-A 3.8484 eV 322.17 nm f=0.0238 187 -> 194 -0.19426 187 -> 197 0.13083 188 -> 194 0.42090 189 -> 194 -0.39525 191 -> 196 -0.10067 192 -> 196 -0.10222 Excited State 19: Singlet-A 3.9023 eV 317.72 nm f=0.0078 186 -> 194 0.31479 186 -> 197 -0.10630 187 -> 194 0.37284 187 -> 197 -0.17967 188 -> 194 0.21059 189 -> 194 -0.15787 191 -> 196 0.26118 Excited State 20: Singlet-A 3.9538 eV 313.59 nm f=0.0114 191 -> 197 0.22736 193 -> 198 0.46718 193 -> 199 0.41374 Excited State 21: Singlet-A 4.0954 eV 302.74 nm f=0.0100 181 -> 195 -0.10959 186 -> 194 -0.38471 187 -> 194 0.38220 188 -> 194 0.17667 191 -> 195 -0.21973 191 -> 196 -0.26671 Excited State 22: Singlet-A 4.1747 eV 296.99 nm f=0.0360 181 -> 195 -0.19616 181 -> 196 0.10937 184 -> 194 0.13226 186 -> 194 0.39764 188 -> 194 -0.15631 191 -> 195 -0.30026 191 -> 196 -0.26401 192 -> 198 0.10451 192 -> 199 0.11524 Excited State 23: Singlet-A 4.2498 eV 291.74 nm f=0.0007 193 -> 198 -0.46490 193 -> 199 0.52255 Excited State 24: Singlet-A 4.2648 eV 290.71 nm f=0.0030 176 -> 195 -0.10736 179 -> 195 0.11916 181 -> 195 0.34017 184 -> 194 0.37062 191 -> 195 0.22237 191 -> 196 -0.32130 Excited State 25: Singlet-A 4.2993 eV 288.38 nm f=0.0169 181 -> 195 -0.15455 184 -> 194 0.55173 191 -> 196 0.25988 192 -> 198 -0.11487 193 -> 200 0.20556 Excited State 26: Singlet-A 4.3081 eV 287.80 nm f=0.0018 184 -> 194 -0.14710 191 -> 196 -0.10500 193 -> 200 0.64633 193 -> 201 0.16712 Excited State 27: Singlet-A 4.3821 eV 282.93 nm f=0.0211 181 -> 194 -0.11687 185 -> 194 0.59808 189 -> 195 -0.22364 190 -> 195 -0.21209 Excited State 28: Singlet-A 4.3941 eV 282.16 nm f=0.0501 181 -> 194 0.13210 185 -> 194 0.34704 189 -> 195 0.34411 190 -> 195 0.44426 Excited State 29: Singlet-A 4.4332 eV 279.67 nm f=0.0194 181 -> 194 -0.12488 189 -> 195 -0.43935 190 -> 195 0.46103 192 -> 198 -0.14638 Excited State 30: Singlet-A 4.4395 eV 279.27 nm f=0.0072 179 -> 194 -0.11524 180 -> 194 0.25857 186 -> 197 -0.10523 188 -> 197 -0.22410 189 -> 195 -0.16989 189 -> 197 -0.18898 190 -> 195 0.17271 192 -> 197 -0.13938 192 -> 198 0.44174 Excited State 31: Singlet-A 4.4805 eV 276.72 nm f=0.0069 180 -> 194 -0.37028 186 -> 197 0.10551 188 -> 195 -0.10412 188 -> 197 0.21592 189 -> 197 0.18344 192 -> 198 0.43670 Excited State 32: Singlet-A 4.5068 eV 275.11 nm f=0.0148 180 -> 194 -0.14641 181 -> 194 0.33600 183 -> 194 -0.17819 186 -> 195 0.17998 188 -> 195 0.39976 188 -> 196 0.10254 189 -> 195 -0.19931 189 -> 196 0.12964 191 -> 197 0.14355 Excited State 33: Singlet-A 4.5386 eV 273.18 nm f=0.0141 183 -> 194 0.61641 188 -> 195 0.13948 188 -> 196 0.11104 189 -> 196 0.18966 Excited State 34: Singlet-A 4.5689 eV 271.36 nm f=0.0112 188 -> 196 0.12137 189 -> 196 0.10696 193 -> 200 -0.17571 193 -> 201 0.63482 Excited State 35: Singlet-A 4.5699 eV 271.31 nm f=0.0615 181 -> 194 -0.27459 181 -> 197 -0.13480 183 -> 194 -0.23965 187 -> 196 -0.10277 188 -> 196 0.30065 189 -> 196 0.27551 191 -> 197 -0.16265 193 -> 201 -0.20640 Excited State 36: Singlet-A 4.5997 eV 269.55 nm f=0.0183 179 -> 194 -0.21019 180 -> 194 -0.26637 180 -> 197 0.11369 181 -> 194 0.11358 188 -> 195 -0.12293 192 -> 198 -0.10144 192 -> 199 0.47104 Excited State 37: Singlet-A 4.6311 eV 267.72 nm f=0.0433 179 -> 194 -0.13735 180 -> 195 -0.12005 181 -> 194 -0.20447 187 -> 195 0.22075 187 -> 196 0.25102 188 -> 195 0.28093 188 -> 196 -0.19154 189 -> 196 -0.10495 191 -> 197 -0.13470 192 -> 199 0.29566 Excited State 38: Singlet-A 4.6427 eV 267.05 nm f=0.0074 180 -> 194 0.32936 180 -> 197 -0.21789 186 -> 197 0.13798 187 -> 196 -0.11996 188 -> 196 0.10151 188 -> 197 0.24244 189 -> 197 0.24858 192 -> 199 0.28978 Excited State 39: Singlet-A 4.7312 eV 262.06 nm f=0.0017 179 -> 195 -0.12159 184 -> 195 -0.11846 186 -> 195 0.55719 187 -> 195 -0.24003 188 -> 195 -0.24247 Excited State 40: Singlet-A 4.7579 eV 260.59 nm f=0.0039 189 -> 196 -0.16752 190 -> 196 0.66809 Excited State 41: Singlet-A 4.8241 eV 257.01 nm f=0.0051 181 -> 197 0.11319 184 -> 195 0.55908 187 -> 196 0.15709 188 -> 196 -0.14495 189 -> 196 0.26491 191 -> 197 0.11078 Excited State 42: Singlet-A 4.8339 eV 256.49 nm f=0.0204 181 -> 194 -0.13012 181 -> 197 0.16143 184 -> 195 -0.38027 186 -> 195 -0.11053 187 -> 196 0.11813 188 -> 196 -0.22176 189 -> 196 0.38287 191 -> 197 0.16517 Excited State 43: Singlet-A 4.8598 eV 255.12 nm f=0.0317 179 -> 194 -0.24950 181 -> 194 0.26988 181 -> 197 -0.19539 186 -> 196 -0.16511 188 -> 196 -0.27070 189 -> 196 0.24249 191 -> 197 -0.20265 191 -> 198 0.11777 Excited State 44: Singlet-A 4.8735 eV 254.40 nm f=0.0511 179 -> 194 0.45361 181 -> 197 -0.16416 182 -> 194 -0.11227 186 -> 196 -0.15232 187 -> 196 -0.10363 188 -> 196 -0.15771 191 -> 197 -0.14500 192 -> 199 0.13791 Excited State 45: Singlet-A 4.9150 eV 252.26 nm f=0.0008 192 -> 200 0.69016 192 -> 201 0.11736 Excited State 46: Singlet-A 4.9245 eV 251.77 nm f=0.0011 179 -> 194 0.10551 182 -> 194 0.67935 Excited State 47: Singlet-A 5.0147 eV 247.24 nm f=0.0002 179 -> 195 0.26089 185 -> 195 0.48487 186 -> 196 0.11973 187 -> 195 -0.13475 187 -> 196 0.25431 193 -> 204 0.10426 Excited State 48: Singlet-A 5.0457 eV 245.72 nm f=0.0046 185 -> 195 -0.17405 193 -> 202 0.12478 193 -> 203 0.16162 193 -> 204 0.61496 193 -> 206 -0.14120 Excited State 49: Singlet-A 5.0633 eV 244.87 nm f=0.0187 179 -> 195 -0.20318 185 -> 195 0.42412 187 -> 196 -0.28249 188 -> 196 -0.11846 189 -> 197 -0.10527 190 -> 197 0.26680 191 -> 198 -0.11193 Excited State 50: Singlet-A 5.0702 eV 244.54 nm f=0.0027 179 -> 195 0.12479 185 -> 195 -0.17130 187 -> 196 0.11115 189 -> 197 -0.15757 190 -> 197 0.61429 Excited State 51: Singlet-A 5.0911 eV 243.53 nm f=0.0065 193 -> 202 0.58848 193 -> 203 0.28964 193 -> 204 -0.18017 Excited State 52: Singlet-A 5.1026 eV 242.98 nm f=0.0664 179 -> 195 0.24186 181 -> 195 -0.10428 183 -> 195 -0.11378 186 -> 196 0.29847 187 -> 195 -0.22216 187 -> 196 -0.28928 188 -> 196 -0.26645 191 -> 198 0.15839 Excited State 53: Singlet-A 5.1076 eV 242.75 nm f=0.0030 176 -> 194 -0.12609 179 -> 195 -0.10415 181 -> 197 0.19705 186 -> 196 -0.17876 189 -> 197 -0.12116 191 -> 198 0.52415 193 -> 202 0.14265 193 -> 203 -0.10332 Excited State 54: Singlet-A 5.1254 eV 241.90 nm f=0.0009 188 -> 197 0.10488 189 -> 197 -0.14205 193 -> 202 -0.25210 193 -> 203 0.56834 193 -> 204 -0.12553 193 -> 207 0.11964 Excited State 55: Singlet-A 5.1313 eV 241.62 nm f=0.0052 176 -> 194 -0.10714 179 -> 195 -0.11422 186 -> 196 0.17896 186 -> 197 -0.15701 188 -> 197 -0.29802 189 -> 197 0.41399 191 -> 198 0.21669 193 -> 202 -0.10293 193 -> 203 0.17487 Excited State 56: Singlet-A 5.1450 eV 240.98 nm f=0.0234 176 -> 194 -0.11379 179 -> 195 -0.13353 183 -> 195 0.24104 186 -> 196 0.38123 187 -> 195 0.13051 188 -> 195 -0.11836 188 -> 197 0.19876 189 -> 197 -0.27124 Excited State 57: Singlet-A 5.1793 eV 239.38 nm f=0.0006 193 -> 205 0.67225 193 -> 206 0.14306 Excited State 58: Singlet-A 5.1905 eV 238.87 nm f=0.0020 192 -> 200 -0.12476 192 -> 201 0.66457 Excited State 59: Singlet-A 5.2029 eV 238.30 nm f=0.0041 176 -> 194 -0.27550 177 -> 194 -0.23111 183 -> 195 0.11727 191 -> 198 -0.20565 191 -> 199 0.53171 Excited State 60: Singlet-A 5.2062 eV 238.15 nm f=0.0000 174 -> 194 0.10042 177 -> 194 -0.18991 178 -> 194 0.65104 179 -> 194 0.14568 Excited State 61: Singlet-A 5.2191 eV 237.56 nm f=0.0230 176 -> 194 0.10279 177 -> 194 0.34091 183 -> 195 0.53866 Excited State 62: Singlet-A 5.2282 eV 237.14 nm f=0.0098 176 -> 194 -0.11212 177 -> 194 0.52911 178 -> 194 0.17377 183 -> 195 -0.27527 191 -> 199 0.22009 Excited State 63: Singlet-A 5.2708 eV 235.23 nm f=0.0045 174 -> 194 0.20682 175 -> 194 -0.17526 176 -> 194 0.31094 184 -> 196 0.50102 191 -> 199 0.15882 Excited State 64: Singlet-A 5.3034 eV 233.78 nm f=0.0248 174 -> 194 -0.23635 175 -> 194 0.25616 176 -> 194 -0.24622 184 -> 196 0.45778 191 -> 199 -0.15744 Excited State 65: Singlet-A 5.3217 eV 232.98 nm f=0.0066 193 -> 203 0.10753 193 -> 204 0.13184 193 -> 205 -0.11386 193 -> 206 0.44834 193 -> 207 -0.39115 193 -> 208 -0.25311 Excited State 66: Singlet-A 5.3451 eV 231.96 nm f=0.0193 174 -> 194 -0.30425 175 -> 194 0.32105 176 -> 194 0.35793 186 -> 197 0.18100 188 -> 197 -0.10308 191 -> 199 0.18353 Excited State 67: Singlet-A 5.3754 eV 230.65 nm f=0.0027 174 -> 194 0.11827 175 -> 194 -0.16931 179 -> 197 -0.11668 184 -> 197 -0.11643 186 -> 197 0.49215 187 -> 197 -0.26852 188 -> 197 -0.27361 Excited State 68: Singlet-A 5.3999 eV 229.60 nm f=0.0006 180 -> 196 0.15622 185 -> 196 0.50590 192 -> 202 0.19159 192 -> 203 0.39762 Excited State 69: Singlet-A 5.4004 eV 229.58 nm f=0.0071 180 -> 196 0.17367 185 -> 196 -0.47227 192 -> 202 0.18047 192 -> 203 0.42496 Excited State 70: Singlet-A 5.4110 eV 229.13 nm f=0.0195 180 -> 195 0.17928 180 -> 196 0.55445 186 -> 196 -0.11485 192 -> 202 -0.18861 192 -> 203 -0.20022 193 -> 206 0.10148 This state for optimization and/or second-order correction. Copying the excited state density for this state as the 1-particle RhoCI density. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -277.61330 -88.87347 -32.92846 -28.58970 -28.58821 Alpha occ. eigenvalues -- -28.58511 -19.25685 -19.21628 -19.19800 -19.17551 Alpha occ. eigenvalues -- -19.16518 -19.15965 -14.48776 -14.43444 -14.42977 Alpha occ. eigenvalues -- -14.42940 -14.42927 -14.41848 -14.41472 -14.41425 Alpha occ. eigenvalues -- -14.38828 -10.39613 -10.36452 -10.35960 -10.34824 Alpha occ. eigenvalues -- -10.34590 -10.32583 -10.32534 -10.32348 -10.31856 Alpha occ. eigenvalues -- -10.31785 -10.31692 -10.31261 -10.31234 -10.30399 Alpha occ. eigenvalues -- -10.30254 -10.29900 -10.29828 -10.29123 -10.27715 Alpha occ. eigenvalues -- -10.27427 -10.27275 -10.27152 -10.26544 -10.26402 Alpha occ. eigenvalues -- -10.26150 -10.25978 -10.25605 -10.25478 -10.25274 Alpha occ. eigenvalues -- -10.25251 -10.24990 -10.24287 -7.96027 -5.92405 Alpha occ. eigenvalues -- -5.92046 -5.91415 -3.82666 -2.51191 -2.50906 Alpha occ. eigenvalues -- -2.50341 -1.19873 -1.16441 -1.14144 -1.13257 Alpha occ. eigenvalues -- -1.11833 -1.11705 -1.08292 -1.07175 -1.05933 Alpha occ. eigenvalues -- -1.05617 -1.03729 -1.02022 -1.00222 -0.99839 Alpha occ. eigenvalues -- -0.97924 -0.91347 -0.88118 -0.87695 -0.87407 Alpha occ. eigenvalues -- -0.86935 -0.86606 -0.86360 -0.85982 -0.85677 Alpha occ. eigenvalues -- -0.84694 -0.83739 -0.81419 -0.80544 -0.79189 Alpha occ. eigenvalues -- -0.77425 -0.74482 -0.74046 -0.73858 -0.71769 Alpha occ. eigenvalues -- -0.71524 -0.71424 -0.71211 -0.69352 -0.69235 Alpha occ. eigenvalues -- -0.68997 -0.68332 -0.66598 -0.66169 -0.66082 Alpha occ. eigenvalues -- -0.65086 -0.64854 -0.64570 -0.63311 -0.62862 Alpha occ. eigenvalues -- -0.60821 -0.60664 -0.60436 -0.60090 -0.59613 Alpha occ. eigenvalues -- -0.59409 -0.59193 -0.58137 -0.57850 -0.57707 Alpha occ. eigenvalues -- -0.57295 -0.56837 -0.56574 -0.56201 -0.55740 Alpha occ. eigenvalues -- -0.55626 -0.55432 -0.55248 -0.54417 -0.53843 Alpha occ. eigenvalues -- -0.53511 -0.53434 -0.52892 -0.52124 -0.51915 Alpha occ. eigenvalues -- -0.51735 -0.51356 -0.51191 -0.50862 -0.50335 Alpha occ. eigenvalues -- -0.49860 -0.49408 -0.49037 -0.48925 -0.48781 Alpha occ. eigenvalues -- -0.48486 -0.48285 -0.47978 -0.47884 -0.47804 Alpha occ. eigenvalues -- -0.47705 -0.47379 -0.47129 -0.46964 -0.46682 Alpha occ. eigenvalues -- -0.46553 -0.46142 -0.45574 -0.45323 -0.44995 Alpha occ. eigenvalues -- -0.44955 -0.44889 -0.44787 -0.44271 -0.43961 Alpha occ. eigenvalues -- -0.43455 -0.42748 -0.42610 -0.42343 -0.42168 Alpha occ. eigenvalues -- -0.41849 -0.41425 -0.41072 -0.39867 -0.39335 Alpha occ. eigenvalues -- -0.38857 -0.37883 -0.37708 -0.37438 -0.37252 Alpha occ. eigenvalues -- -0.37138 -0.36568 -0.35789 -0.35163 -0.34918 Alpha occ. eigenvalues -- -0.34262 -0.33885 -0.33140 -0.32681 -0.32519 Alpha occ. eigenvalues -- -0.31191 -0.28914 -0.27250 Alpha virt. eigenvalues -- -0.17061 -0.14558 -0.13370 -0.12314 -0.09834 Alpha virt. eigenvalues -- -0.09383 -0.09309 -0.07959 -0.06722 -0.06433 Alpha virt. eigenvalues -- -0.06263 -0.06197 -0.05611 -0.05172 -0.04722 Alpha virt. eigenvalues -- -0.04162 -0.03953 -0.03601 -0.03481 -0.02881 Alpha virt. eigenvalues -- -0.02637 -0.02418 -0.01951 -0.01555 -0.01287 Alpha virt. eigenvalues -- -0.00943 -0.00743 -0.00463 -0.00186 0.00351 Alpha virt. eigenvalues -- 0.00505 0.01216 0.01453 0.01788 0.01816 Alpha virt. eigenvalues -- 0.02405 0.02830 0.03123 0.03360 0.03526 Alpha virt. eigenvalues -- 0.03934 0.04061 0.04412 0.05100 0.05316 Alpha virt. eigenvalues -- 0.05497 0.05688 0.06279 0.06535 0.06712 Alpha virt. eigenvalues -- 0.07069 0.07596 0.07765 0.07936 0.08202 Alpha virt. eigenvalues -- 0.08467 0.08730 0.09158 0.09251 0.09634 Alpha virt. eigenvalues -- 0.09740 0.09917 0.10027 0.10348 0.10755 Alpha virt. eigenvalues -- 0.11214 0.11518 0.11632 0.12102 0.12664 Alpha virt. eigenvalues -- 0.12809 0.12937 0.13607 0.13989 0.14022 Alpha virt. eigenvalues -- 0.14998 0.15375 0.15773 0.15976 0.16158 Alpha virt. eigenvalues -- 0.16547 0.17449 0.17751 0.18081 0.18188 Alpha virt. eigenvalues -- 0.18964 0.19515 0.19962 0.20299 0.20501 Alpha virt. eigenvalues -- 0.20921 0.21122 0.21593 0.21698 0.22426 Alpha virt. eigenvalues -- 0.23130 0.23259 0.23397 0.23698 0.24188 Alpha virt. eigenvalues -- 0.24452 0.24562 0.24874 0.25151 0.25431 Alpha virt. eigenvalues -- 0.25850 0.26184 0.26540 0.26703 0.26845 Alpha virt. eigenvalues -- 0.26909 0.27089 0.27387 0.27794 0.28050 Alpha virt. eigenvalues -- 0.28341 0.28624 0.28898 0.29006 0.29542 Alpha virt. eigenvalues -- 0.29824 0.29997 0.30220 0.30385 0.30654 Alpha virt. eigenvalues -- 0.31047 0.31208 0.31443 0.31786 0.32230 Alpha virt. eigenvalues -- 0.32414 0.32634 0.33205 0.33263 0.33914 Alpha virt. eigenvalues -- 0.34177 0.34430 0.34831 0.34933 0.35608 Alpha virt. eigenvalues -- 0.36099 0.36672 0.36792 0.37050 0.37660 Alpha virt. eigenvalues -- 0.38059 0.38344 0.38435 0.38724 0.38963 Alpha virt. eigenvalues -- 0.39082 0.39438 0.39488 0.40034 0.40422 Alpha virt. eigenvalues -- 0.40512 0.40944 0.41315 0.41823 0.42011 Alpha virt. eigenvalues -- 0.42239 0.42518 0.42977 0.43058 0.43376 Alpha virt. eigenvalues -- 0.43796 0.44443 0.44603 0.44792 0.45160 Alpha virt. eigenvalues -- 0.45429 0.46000 0.46098 0.46471 0.46504 Alpha virt. eigenvalues -- 0.47007 0.47455 0.47516 0.47782 0.48118 Alpha virt. eigenvalues -- 0.48386 0.48542 0.48678 0.48962 0.49078 Alpha virt. eigenvalues -- 0.49453 0.49498 0.49631 0.49795 0.50130 Alpha virt. eigenvalues -- 0.50269 0.50580 0.50721 0.50881 0.50964 Alpha virt. eigenvalues -- 0.51124 0.51335 0.51483 0.51678 0.51841 Alpha virt. eigenvalues -- 0.52208 0.52499 0.52583 0.52916 0.53232 Alpha virt. eigenvalues -- 0.53372 0.53559 0.53816 0.54030 0.54124 Alpha virt. eigenvalues -- 0.54266 0.54493 0.54551 0.55276 0.55378 Alpha virt. eigenvalues -- 0.55558 0.55931 0.55984 0.56565 0.56704 Alpha virt. eigenvalues -- 0.57206 0.57308 0.57665 0.57896 0.58113 Alpha virt. eigenvalues -- 0.58505 0.58688 0.59030 0.59586 0.59797 Alpha virt. eigenvalues -- 0.59996 0.60638 0.60804 0.61612 0.61882 Alpha virt. eigenvalues -- 0.62043 0.62450 0.63059 0.63928 0.64050 Alpha virt. eigenvalues -- 0.64121 0.64820 0.65112 0.65661 0.65924 Alpha virt. eigenvalues -- 0.66419 0.66647 0.67173 0.67607 0.67785 Alpha virt. eigenvalues -- 0.68036 0.68636 0.69428 0.69752 0.70288 Alpha virt. eigenvalues -- 0.70561 0.71135 0.71410 0.71656 0.71969 Alpha virt. eigenvalues -- 0.72567 0.73335 0.73781 0.74221 0.74756 Alpha virt. eigenvalues -- 0.74957 0.75244 0.75569 0.76369 0.76544 Alpha virt. eigenvalues -- 0.76841 0.77425 0.78183 0.78984 0.79171 Alpha virt. eigenvalues -- 0.79563 0.79783 0.80298 0.80717 0.80883 Alpha virt. eigenvalues -- 0.81318 0.81459 0.82052 0.82376 0.82616 Alpha virt. eigenvalues -- 0.82988 0.83718 0.83972 0.84334 0.85381 Alpha virt. eigenvalues -- 0.85986 0.86643 0.87092 0.87758 0.88298 Alpha virt. eigenvalues -- 0.88864 0.89177 0.89532 0.90058 0.91036 Alpha virt. eigenvalues -- 0.91685 0.92107 0.92298 0.92836 0.93183 Alpha virt. eigenvalues -- 0.93656 0.94217 0.94728 0.95036 0.95761 Alpha virt. eigenvalues -- 0.96103 0.96525 0.96722 0.97551 0.97770 Alpha virt. eigenvalues -- 0.98168 0.98644 0.99912 1.00165 1.00309 Alpha virt. eigenvalues -- 1.01033 1.01466 1.01873 1.02244 1.03146 Alpha virt. eigenvalues -- 1.03915 1.04330 1.04478 1.04779 1.05095 Alpha virt. eigenvalues -- 1.05629 1.05882 1.07219 1.07270 1.07786 Alpha virt. eigenvalues -- 1.08446 1.08896 1.09221 1.09876 1.10661 Alpha virt. eigenvalues -- 1.11444 1.11789 1.12328 1.12874 1.13700 Alpha virt. eigenvalues -- 1.14045 1.14810 1.15283 1.15579 1.16057 Alpha virt. eigenvalues -- 1.16844 1.17148 1.17735 1.18091 1.18788 Alpha virt. eigenvalues -- 1.19117 1.19320 1.19681 1.20315 1.20770 Alpha virt. eigenvalues -- 1.21214 1.22029 1.22159 1.22403 1.22522 Alpha virt. eigenvalues -- 1.22956 1.24162 1.24435 1.25206 1.26081 Alpha virt. eigenvalues -- 1.26474 1.26710 1.27353 1.27555 1.28395 Alpha virt. eigenvalues -- 1.29365 1.29746 1.30359 1.30857 1.31370 Alpha virt. eigenvalues -- 1.31645 1.32255 1.32848 1.32902 1.33448 Alpha virt. eigenvalues -- 1.33692 1.34744 1.35215 1.35575 1.35664 Alpha virt. eigenvalues -- 1.36039 1.36424 1.36923 1.37052 1.37486 Alpha virt. eigenvalues -- 1.37912 1.38439 1.38604 1.38722 1.39566 Alpha virt. eigenvalues -- 1.39795 1.40023 1.40150 1.40659 1.41232 Alpha virt. eigenvalues -- 1.41396 1.41873 1.42621 1.42735 1.42889 Alpha virt. eigenvalues -- 1.43372 1.43897 1.44074 1.44681 1.45156 Alpha virt. eigenvalues -- 1.45718 1.45907 1.46092 1.46358 1.46583 Alpha virt. eigenvalues -- 1.47751 1.48102 1.48332 1.48641 1.48941 Alpha virt. eigenvalues -- 1.49064 1.49169 1.49387 1.49481 1.50124 Alpha virt. eigenvalues -- 1.50349 1.50776 1.50970 1.51416 1.51815 Alpha virt. eigenvalues -- 1.52069 1.52220 1.52760 1.52964 1.53580 Alpha virt. eigenvalues -- 1.53730 1.54305 1.54664 1.55046 1.55481 Alpha virt. eigenvalues -- 1.55798 1.56028 1.56438 1.56891 1.57123 Alpha virt. eigenvalues -- 1.57379 1.57418 1.57674 1.58282 1.58989 Alpha virt. eigenvalues -- 1.59122 1.59554 1.59659 1.59939 1.60432 Alpha virt. eigenvalues -- 1.60499 1.60899 1.61181 1.61402 1.61639 Alpha virt. eigenvalues -- 1.61804 1.62316 1.62634 1.62887 1.63367 Alpha virt. eigenvalues -- 1.63515 1.63913 1.64520 1.64671 1.65233 Alpha virt. eigenvalues -- 1.65813 1.65955 1.66670 1.66863 1.67159 Alpha virt. eigenvalues -- 1.67433 1.67894 1.68237 1.68633 1.68886 Alpha virt. eigenvalues -- 1.68941 1.69204 1.69960 1.70118 1.70447 Alpha virt. eigenvalues -- 1.70742 1.71047 1.71481 1.72036 1.72383 Alpha virt. eigenvalues -- 1.72758 1.73246 1.73657 1.73938 1.74612 Alpha virt. eigenvalues -- 1.74801 1.75381 1.75512 1.75952 1.76383 Alpha virt. eigenvalues -- 1.76486 1.77064 1.77404 1.77956 1.78454 Alpha virt. eigenvalues -- 1.78825 1.79282 1.79589 1.79958 1.80205 Alpha virt. eigenvalues -- 1.80955 1.81079 1.81422 1.81999 1.82727 Alpha virt. eigenvalues -- 1.83296 1.83692 1.84060 1.85267 1.86073 Alpha virt. eigenvalues -- 1.86574 1.86749 1.86998 1.87450 1.88232 Alpha virt. eigenvalues -- 1.88950 1.89252 1.89822 1.91019 1.91081 Alpha virt. eigenvalues -- 1.91535 1.92395 1.92988 1.93319 1.93947 Alpha virt. eigenvalues -- 1.94418 1.94922 1.94983 1.95457 1.96393 Alpha virt. eigenvalues -- 1.96520 1.96975 1.97864 1.98569 1.98859 Alpha virt. eigenvalues -- 1.99188 1.99555 2.00257 2.00748 2.00846 Alpha virt. eigenvalues -- 2.01506 2.02190 2.02562 2.03284 2.04365 Alpha virt. eigenvalues -- 2.04781 2.05176 2.05427 2.06003 2.06158 Alpha virt. eigenvalues -- 2.06381 2.07050 2.07475 2.08383 2.08845 Alpha virt. eigenvalues -- 2.09006 2.09546 2.09770 2.10953 2.11279 Alpha virt. eigenvalues -- 2.11971 2.12405 2.12743 2.13326 2.13607 Alpha virt. eigenvalues -- 2.14222 2.14836 2.14864 2.16565 2.16785 Alpha virt. eigenvalues -- 2.17006 2.17423 2.18236 2.18913 2.19153 Alpha virt. eigenvalues -- 2.20222 2.20834 2.22369 2.23104 2.23850 Alpha virt. eigenvalues -- 2.24327 2.24553 2.25212 2.25720 2.26333 Alpha virt. eigenvalues -- 2.26575 2.26774 2.27297 2.28258 2.28396 Alpha virt. eigenvalues -- 2.28660 2.29148 2.29339 2.29967 2.30742 Alpha virt. eigenvalues -- 2.31747 2.32514 2.33575 2.33885 2.34736 Alpha virt. eigenvalues -- 2.35312 2.36358 2.36624 2.36872 2.37289 Alpha virt. eigenvalues -- 2.37948 2.38256 2.39073 2.39598 2.39999 Alpha virt. eigenvalues -- 2.40533 2.41101 2.41332 2.41780 2.42475 Alpha virt. eigenvalues -- 2.42910 2.43630 2.44033 2.44707 2.44992 Alpha virt. eigenvalues -- 2.45262 2.45619 2.46106 2.46325 2.46705 Alpha virt. eigenvalues -- 2.47500 2.47760 2.48561 2.49116 2.49247 Alpha virt. eigenvalues -- 2.49554 2.50471 2.50634 2.50746 2.51261 Alpha virt. eigenvalues -- 2.51569 2.51900 2.52552 2.52813 2.53024 Alpha virt. eigenvalues -- 2.53290 2.53821 2.54189 2.54503 2.54750 Alpha virt. eigenvalues -- 2.55274 2.55590 2.56316 2.56758 2.56902 Alpha virt. eigenvalues -- 2.57307 2.57636 2.58462 2.58587 2.58776 Alpha virt. eigenvalues -- 2.58933 2.59271 2.60197 2.60453 2.61005 Alpha virt. eigenvalues -- 2.61277 2.62215 2.62392 2.62675 2.62837 Alpha virt. eigenvalues -- 2.63414 2.63769 2.64114 2.64767 2.65144 Alpha virt. eigenvalues -- 2.65334 2.66347 2.66598 2.67066 2.68438 Alpha virt. eigenvalues -- 2.68651 2.69029 2.69497 2.70152 2.70213 Alpha virt. eigenvalues -- 2.70815 2.71655 2.71828 2.72166 2.72485 Alpha virt. eigenvalues -- 2.73368 2.73592 2.74056 2.74778 2.75186 Alpha virt. eigenvalues -- 2.75606 2.75897 2.76607 2.76974 2.77065 Alpha virt. eigenvalues -- 2.77521 2.77870 2.78373 2.78642 2.79341 Alpha virt. eigenvalues -- 2.79619 2.80207 2.80734 2.81023 2.81823 Alpha virt. eigenvalues -- 2.81990 2.82842 2.83248 2.83509 2.83638 Alpha virt. eigenvalues -- 2.84354 2.84678 2.85121 2.85389 2.85730 Alpha virt. eigenvalues -- 2.86069 2.86684 2.87123 2.87522 2.88219 Alpha virt. eigenvalues -- 2.88656 2.89030 2.89401 2.90486 2.90727 Alpha virt. eigenvalues -- 2.91720 2.92274 2.93395 2.93684 2.94457 Alpha virt. eigenvalues -- 2.95770 2.96510 2.96993 2.97982 3.00138 Alpha virt. eigenvalues -- 3.00699 3.01125 3.03287 3.03461 3.04308 Alpha virt. eigenvalues -- 3.04800 3.06302 3.07164 3.08574 3.08886 Alpha virt. eigenvalues -- 3.09240 3.09909 3.10576 3.11740 3.12490 Alpha virt. eigenvalues -- 3.12761 3.13293 3.13481 3.13949 3.14050 Alpha virt. eigenvalues -- 3.14531 3.14845 3.15142 3.17931 3.18645 Alpha virt. eigenvalues -- 3.20032 3.20520 3.20952 3.21176 3.21990 Alpha virt. eigenvalues -- 3.26044 3.26681 3.26843 3.27552 3.27966 Alpha virt. eigenvalues -- 3.28492 3.29094 3.29785 3.30812 3.30960 Alpha virt. eigenvalues -- 3.31853 3.32438 3.34193 3.37269 3.37456 Alpha virt. eigenvalues -- 3.40154 3.40573 3.40924 3.42284 3.44823 Alpha virt. eigenvalues -- 3.45157 3.45816 3.46353 3.48088 3.49262 Alpha virt. eigenvalues -- 3.51197 3.51381 3.53724 3.54245 3.56052 Alpha virt. eigenvalues -- 3.57539 3.59190 3.59392 3.60823 3.62282 Alpha virt. eigenvalues -- 3.62929 3.64924 3.66632 3.67091 3.67182 Alpha virt. eigenvalues -- 3.69032 3.72316 3.73409 3.73597 3.74125 Alpha virt. eigenvalues -- 3.74679 3.75324 3.76005 3.77286 3.77842 Alpha virt. eigenvalues -- 3.77906 3.80000 3.80599 3.80881 3.82656 Alpha virt. eigenvalues -- 3.83276 3.83439 3.84318 3.84656 3.85245 Alpha virt. eigenvalues -- 3.86355 3.87376 3.88316 3.89560 3.90937 Alpha virt. eigenvalues -- 3.91638 3.93036 3.95318 3.97482 3.98131 Alpha virt. eigenvalues -- 4.00533 4.00829 4.02944 4.04190 4.07757 Alpha virt. eigenvalues -- 4.10632 4.12712 4.13550 4.16159 4.16357 Alpha virt. eigenvalues -- 4.16685 4.17290 4.18658 4.20144 4.21665 Alpha virt. eigenvalues -- 4.25594 4.31307 4.33723 4.34867 4.39505 Alpha virt. eigenvalues -- 4.48562 4.50139 4.55334 4.59023 4.64907 Alpha virt. eigenvalues -- 4.66229 4.67503 4.70221 4.74768 4.76628 Alpha virt. eigenvalues -- 4.78994 4.79611 4.80736 4.83307 4.87603 Alpha virt. eigenvalues -- 4.88495 4.89600 4.91742 4.92533 4.96462 Alpha virt. eigenvalues -- 4.99891 5.01360 5.01894 5.02713 5.03647 Alpha virt. eigenvalues -- 5.14378 5.14867 5.19390 5.28806 5.44489 Alpha virt. eigenvalues -- 5.45582 5.58850 5.60900 5.71034 5.73605 Alpha virt. eigenvalues -- 6.11915 6.15603 6.31585 6.58242 6.83280 Alpha virt. eigenvalues -- 7.89336 8.12884 8.33201 8.35046 17.36655 Alpha virt. eigenvalues -- 17.41439 17.57442 23.62840 23.64091 23.64836 Alpha virt. eigenvalues -- 23.65711 23.66474 23.67628 23.68507 23.69424 Alpha virt. eigenvalues -- 23.69936 23.72506 23.74725 23.75580 23.76042 Alpha virt. eigenvalues -- 23.76226 23.77658 23.78156 23.78520 23.78881 Alpha virt. eigenvalues -- 23.79617 23.79670 23.79909 23.79963 23.81886 Alpha virt. eigenvalues -- 23.82097 23.83816 23.84323 23.84541 23.85777 Alpha virt. eigenvalues -- 24.03153 24.06023 24.06274 24.07082 28.18291 Alpha virt. eigenvalues -- 33.80247 33.96906 33.98532 35.38248 35.49196 Alpha virt. eigenvalues -- 35.49316 35.52460 35.52871 35.53032 35.54790 Alpha virt. eigenvalues -- 35.56446 35.58497 49.76304 49.79712 49.91027 Alpha virt. eigenvalues -- 49.92056 49.93284 49.95762 153.80689 189.07440 Alpha virt. eigenvalues -- 804.55167 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.578348 2 Co 1.262512 3 N -0.543775 4 N -0.547259 5 C 0.205478 6 C 0.222991 7 C -0.200718 8 C -0.207956 9 H 0.099106 10 C 0.215371 11 C -0.208144 12 C -0.204510 13 H 0.187196 14 C -0.173419 15 C 0.252795 16 C -0.218846 17 C -0.191626 18 H 0.132366 19 C -0.006622 20 H 0.138267 21 C -0.192477 22 C -0.225971 23 H 0.180490 24 C 0.253363 25 C 0.179912 26 C -0.160946 27 C -0.208293 28 H 0.149147 29 N -0.575336 30 N -0.321115 31 C -0.028473 32 C 0.024516 33 C 0.225578 34 N -0.439595 35 H 0.140780 36 H 0.140113 37 H 0.152393 38 C -0.008167 39 H 0.153226 40 H 0.126121 41 H 0.137075 42 H 0.111386 43 H 0.150845 44 H 0.162000 45 H 0.156597 46 H 0.153438 47 H 0.148178 48 H 0.101328 49 H 0.138051 50 H 0.144018 51 H 0.256653 52 H 0.132920 53 H 0.140962 54 H 0.149161 55 S -0.267396 56 C -0.335722 57 H 0.134739 58 H 0.155835 59 C -0.153066 60 H 0.214166 61 N -0.445277 62 H 0.228504 63 C 0.432994 64 O -0.367963 65 N -0.399716 66 H 0.240507 67 C -0.139529 68 H 0.165099 69 H 0.151094 70 C 0.355469 71 O -0.342468 72 C -0.339628 73 H 0.193131 74 H 0.138975 75 C -0.167225 76 H 0.125238 77 H 0.143594 78 C -0.146089 79 H 0.169436 80 N -0.505105 81 H 0.225867 82 H 0.231846 83 C 0.410893 84 O -0.305253 85 H 0.258292 86 O -0.363087 87 C 0.365156 88 H 0.263409 89 O -0.294734 90 O -0.314724 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.578348 2 Co 1.262512 3 N -0.543775 4 N -0.547259 5 C 0.205478 6 C 0.222991 7 C -0.101612 8 C 0.097788 9 H 0.000000 10 C 0.215371 11 C 0.093472 12 C 0.120737 13 H 0.000000 14 C -0.072092 15 C 0.252795 16 C 0.077565 17 C 0.089901 18 H 0.000000 19 C 0.131645 20 H 0.000000 21 C 0.086869 22 C 0.091595 23 H 0.000000 24 C 0.253363 25 C 0.179912 26 C -0.049560 27 C 0.104551 28 H 0.000000 29 N -0.575336 30 N -0.064462 31 C 0.104447 32 C 0.165478 33 C 0.366358 34 N -0.439595 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.131947 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 -0.267396 56 C -0.045148 57 H 0.000000 58 H 0.000000 59 C 0.061100 60 H 0.000000 61 N -0.216772 62 H 0.000000 63 C 0.432994 64 O -0.367963 65 N -0.159209 66 H 0.000000 67 C 0.176665 68 H 0.000000 69 H 0.000000 70 C 0.355469 71 O -0.342468 72 C -0.007521 73 H 0.000000 74 H 0.000000 75 C 0.101608 76 H 0.000000 77 H 0.000000 78 C 0.023347 79 H 0.000000 80 N -0.047392 81 H 0.000000 82 H 0.000000 83 C 0.410893 84 O -0.046961 85 H 0.000000 86 O -0.363087 87 C 0.365156 88 H 0.000000 89 O -0.031326 90 O -0.314724 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 26363.0653 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.9949 Y= -4.3452 Z= -0.9215 Tot= 9.1460 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.3974 YY= -247.1444 ZZ= -266.9085 XY= 13.2657 XZ= 6.9240 YZ= -4.0578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 67.7527 YY= -23.9943 ZZ= -43.7583 XY= 13.2657 XZ= 6.9240 YZ= -4.0578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 158.7407 YYY= -108.9714 ZZZ= -15.2515 XYY= -99.2801 XXY= -77.6617 XXZ= -75.5910 XZZ= 126.8120 YZZ= 0.7572 YYZ= -32.4590 XYZ= 19.1354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-12456.7854 YYYY= -8864.8118 ZZZZ= -5424.3441 XXXY= 295.8196 XXXZ= 323.7158 YYYX= 274.4274 YYYZ= 47.4275 ZZZX= 132.7843 ZZZY= -37.6394 XXYY= -3448.6013 XXZZ= -4235.4847 YYZZ= -2438.3179 XXYZ= 53.9861 YYXZ= 109.7880 ZZXY= 21.0703 N-N= 8.464987378741D+03 E-N=-2.624925526822D+04 KE= 3.959755260482D+03 1\1\GINC-M49\SP\RTD-B3LYP-FC\6-311G(d,p)\C32H41Co1N9O6S1(1+)\VNAMENSKI Y\23-May-2008\0\\# B3LYP/6-311G** TD(Root=70)\\td70pz1\\1,1\N,0,2.2262 02,-1.846905,-0.235156\Co,0,2.076445,0.074146,-0.042844\N,0,1.873675,1 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PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 15 minutes 48.1 seconds. File lengths (MBytes): RWF= 13894 Int= 0 D2E= 0 Chk= 2253 Scr= 1 Normal termination of Gaussian 03 at Fri May 23 17:15:24 2008.