Entering Gaussian System, Link 0=g03 Input=td70p.gjf Output=td70p.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-23482.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 23483. 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 4-May-2008 ****************************************** %NProc=2 Will use up to 2 processors via shared memory. %NProcl=3 Will use up to 3 processors via Linda. %Mem=250MW %NoSave %chk=td70p.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; ----- td70p ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 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(2) 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 194 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: Alpha Orbitals: 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) (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) Beta Orbitals: 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 2-A. of initial guess= 0.7500 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 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB+HF-LYP) = -3969.85907137 A.U. after 36 cycles Convg = 0.3074D-08 -V/T = 2.0024 S**2 = 0.7783 Annihilation of the first spin contaminant: S**2 before annihilation 0.7783, after 0.7507 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= 194 NBE= 193 NFC= 61 NFV= 0 NROrb= 1103 NOA= 133 NOB= 132 NVA= 970 NVB= 971 **** Warning!!: The smallest alpha delta epsilon is 0.57662933D-01 Would need an additional827316714638 words for in-memory AO integral storage. Orbital symmetries: Alpha Orbitals: 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) (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) Beta Orbitals: 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 3 was old state 5 New state 4 was old state 3 New state 5 was old state 22 New state 7 was old state 4 New state 8 was old state 23 New state 9 was old state 7 New state 10 was old state 16 New state 11 was old state 8 New state 12 was old state 16 New state 13 was old state 10 New state 14 was old state 11 New state 15 was old state 9 New state 16 was old state 13 New state 17 was old state 15 New state 18 was old state 41 New state 19 was old state 22 New state 20 was old state 12 New state 21 was old state 52 New state 22 was old state 18 New state 23 was old state 14 New state 24 was old state 23 New state 25 was old state 30 New state 26 was old state 27 New state 27 was old state 17 New state 28 was old state 20 New state 29 was old state 20 New state 30 was old state 19 New state 31 was old state 21 New state 32 was old state 21 New state 33 was old state 47 New state 34 was old state 28 New state 35 was old state 33 New state 36 was old state 55 New state 37 was old state 24 New state 38 was old state 29 New state 39 was old state 26 New state 40 was old state 31 New state 41 was old state 29 New state 42 was old state 62 New state 43 was old state 34 New state 44 was old state 32 New state 45 was old state 35 New state 46 was old state 25 New state 47 was old state 44 New state 48 was old state 44 New state 49 was old state 42 New state 50 was old state 39 New state 51 was old state 50 New state 52 was old state 39 New state 53 was old state 50 New state 54 was old state 32 New state 55 was old state 46 New state 56 was old state 49 New state 57 was old state 49 New state 59 was old state 38 New state 60 was old state 43 New state 61 was old state 51 New state 62 was old state 45 New state 63 was old state 45 New state 64 was old state 53 New state 65 was old state 53 New state 66 was old state 54 New state 67 was old state 56 New state 68 was old state 59 New state 69 was old state 60 New state 70 was old state 65 Iteration 2 Dimension 420 NMult 420 New state 2 was old state 4 New state 4 was old state 2 New state 6 was old state 10 New state 7 was old state 6 New state 8 was old state 7 New state 9 was old state 8 New state 10 was old state 12 New state 11 was old state 14 New state 12 was old state 9 New state 13 was old state 11 New state 14 was old state 11 New state 15 was old state 13 New state 16 was old state 19 New state 17 was old state 15 New state 18 was old state 47 New state 19 was old state 21 New state 20 was old state 18 New state 21 was old state 16 New state 23 was old state 17 New state 24 was old state 17 New state 25 was old state 24 New state 26 was old state 20 New state 27 was old state 25 New state 28 was old state 26 New state 29 was old state 23 New state 30 was old state 28 New state 31 was old state 27 New state 32 was old state 28 New state 33 was old state 30 New state 34 was old state 32 New state 35 was old state 36 New state 36 was old state 34 New state 37 was old state 34 New state 39 was old state 40 New state 40 was old state 35 New state 41 was old state 37 New state 42 was old state 39 New state 43 was old state 41 New state 44 was old state 46 New state 45 was old state 49 New state 46 was old state 51 New state 47 was old state 44 New state 48 was old state 43 New state 49 was old state 43 New state 50 was old state 55 New state 51 was old state 45 New state 52 was old state 48 New state 53 was old state 33 New state 54 was old state 50 New state 55 was old state 52 New state 56 was old state 53 New state 57 was old state 54 New state 58 was old state 53 New state 59 was old state 61 New state 60 was old state 56 New state 61 was old state 58 New state 62 was old state 55 New state 63 was old state 59 New state 64 was old state 60 New state 65 was old state 67 New state 66 was old state 70 New state 67 was old state 63 New state 68 was old state 64 New state 69 was old state 65 New state 70 was old state 66 Iteration 3 Dimension 560 NMult 560 New state 10 was old state 11 New state 11 was old state 10 New state 13 was old state 22 New state 14 was old state 13 New state 15 was old state 14 New state 16 was old state 15 New state 17 was old state 16 New state 18 was old state 17 New state 19 was old state 18 New state 20 was old state 19 New state 21 was old state 20 New state 22 was old state 21 New state 30 was old state 38 New state 31 was old state 30 New state 32 was old state 31 New state 33 was old state 32 New state 34 was old state 33 New state 36 was old state 34 New state 37 was old state 38 New state 38 was old state 37 New state 41 was old state 53 New state 42 was old state 41 New state 44 was old state 42 New state 45 was old state 44 New state 46 was old state 45 New state 47 was old state 46 New state 48 was old state 47 New state 49 was old state 47 New state 50 was old state 48 New state 51 was old state 50 New state 52 was old state 51 New state 53 was old state 52 New state 55 was old state 54 New state 57 was old state 55 New state 58 was old state 57 New state 59 was old state 58 New state 60 was old state 59 New state 61 was old state 60 New state 62 was old state 61 New state 63 was old state 62 New state 64 was old state 63 New state 65 was old state 64 New state 66 was old state 65 New state 67 was old state 66 New state 68 was old state 67 New state 70 was old state 68 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 492 NMult 1052 Iteration 4 Dimension 498 NMult 1058 Iteration 5 Dimension 504 NMult 1064 Convergence on energies, max DE= 5.22D-06. *********************************************************************** Excited states from singles matrix: *********************************************************************** Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0015 -0.0897 -0.1172 0.0002 2 0.1417 -0.6103 -0.9004 0.0313 3 0.1145 -0.4464 -0.0233 0.0057 4 -0.0105 0.0244 0.0230 0.0000 5 0.0178 -0.0836 -0.1321 0.0008 6 0.0154 0.1031 -0.1228 0.0010 7 0.1450 0.0319 -0.1609 0.0020 8 -0.0001 -0.0120 -0.0207 0.0000 9 0.0013 0.0514 -0.0296 0.0002 10 0.1447 -0.5124 0.4451 0.0238 11 0.0027 0.0566 -0.0683 0.0004 12 0.0349 0.0006 -0.0040 0.0001 13 0.0172 -0.0682 -0.0901 0.0007 14 -0.0261 -0.1662 0.1495 0.0027 15 0.0618 -0.0295 -0.0425 0.0004 16 -0.0103 -0.0319 0.0121 0.0001 17 -0.0489 0.0050 -0.0028 0.0001 18 0.0445 0.0155 0.0133 0.0001 19 -0.0071 -0.0378 -0.0277 0.0001 20 0.0939 0.0305 -0.0155 0.0006 21 0.0416 -0.0823 -0.0660 0.0008 22 -0.0768 0.0547 0.0302 0.0006 23 -0.1089 0.3844 0.3986 0.0205 24 -0.0331 0.0012 -0.0995 0.0007 25 0.3616 0.0607 0.1015 0.0099 26 0.0059 0.0213 0.0022 0.0000 27 -0.2681 -0.2034 0.1496 0.0094 28 -0.0266 0.0601 0.0788 0.0007 29 0.0975 -0.0438 -0.1276 0.0020 30 0.0267 -0.2167 -0.2419 0.0077 31 0.0179 0.0612 -0.1112 0.0012 32 -0.0115 0.0900 0.1674 0.0027 33 0.0197 -0.1990 -0.0473 0.0032 34 0.0249 0.0205 -0.0176 0.0001 35 -0.1055 0.2915 -0.2395 0.0117 36 0.0658 -0.0523 0.0621 0.0008 37 -0.0205 -0.0078 0.0242 0.0001 38 0.0412 -0.2412 0.2444 0.0095 39 0.0411 -0.3401 0.2831 0.0158 40 -0.0163 0.1835 -0.2423 0.0075 41 0.0187 -0.0134 0.0229 0.0001 42 0.0202 0.0402 -0.0319 0.0003 43 0.0030 0.0727 0.0928 0.0012 44 0.0277 -0.0051 0.0213 0.0001 45 0.0121 0.2061 -0.2062 0.0073 46 -0.0633 0.5060 -0.5141 0.0454 47 -0.1381 0.2105 -0.2041 0.0091 48 0.2058 0.3138 -0.0333 0.0124 49 -0.2579 0.1046 0.0228 0.0068 50 -0.0099 0.0168 -0.0246 0.0001 51 0.0578 -0.0793 0.1327 0.0024 52 -0.0050 -0.0448 -0.0274 0.0002 53 0.0644 -0.0471 -0.2299 0.0052 54 -0.0348 0.0414 -0.0869 0.0009 55 -0.0559 0.3616 0.1087 0.0132 56 -0.0354 0.0476 0.0425 0.0005 57 0.0061 0.0406 0.0704 0.0006 58 0.0875 -0.1053 -0.0072 0.0017 59 0.0501 -0.1828 0.1829 0.0064 60 -0.0486 -0.0122 0.1897 0.0036 61 0.1615 -0.0290 -0.0516 0.0028 62 0.0480 -0.1147 0.1324 0.0031 63 -0.0421 0.2062 -0.1873 0.0075 64 0.0064 -0.0327 0.0410 0.0003 65 0.0119 0.0054 -0.0179 0.0000 66 -0.0793 0.2817 -0.2845 0.0159 67 -0.0093 0.0165 -0.0408 0.0002 68 0.0074 -0.1966 0.1429 0.0057 69 -0.0031 -0.5406 0.4211 0.0453 70 0.0304 0.0303 -0.0233 0.0002 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0002 0.0017 0.0020 0.0003 2 -0.0059 0.0254 0.0383 0.0367 3 -0.0052 0.0203 0.0000 0.0073 4 0.0007 -0.0009 -0.0014 0.0000 5 -0.0010 0.0049 0.0079 0.0012 6 -0.0009 -0.0073 0.0073 0.0012 7 -0.0086 -0.0025 0.0097 0.0019 8 -0.0005 0.0000 0.0018 0.0000 9 -0.0001 -0.0034 0.0024 0.0002 10 -0.0110 0.0419 -0.0346 0.0277 11 -0.0011 0.0037 0.0134 0.0017 12 -0.0011 -0.0004 0.0003 0.0000 13 -0.0014 0.0060 0.0080 0.0009 14 0.0004 0.0137 -0.0143 0.0033 15 -0.0046 0.0013 0.0042 0.0003 16 0.0013 0.0034 -0.0010 0.0001 17 0.0036 -0.0003 0.0002 0.0001 18 -0.0028 -0.0023 -0.0011 0.0001 19 0.0008 0.0021 0.0014 0.0001 20 -0.0087 -0.0017 -0.0004 0.0006 21 -0.0039 0.0094 0.0078 0.0012 22 0.0076 -0.0063 -0.0034 0.0008 23 0.0097 -0.0369 -0.0381 0.0201 24 0.0033 -0.0016 0.0113 0.0010 25 -0.0301 -0.0050 -0.0097 0.0067 26 0.0000 -0.0025 -0.0003 0.0000 27 0.0219 0.0208 -0.0172 0.0077 28 0.0030 -0.0038 -0.0062 0.0004 29 -0.0089 0.0046 0.0143 0.0019 30 -0.0032 0.0233 0.0264 0.0077 31 -0.0011 -0.0091 0.0106 0.0012 32 0.0017 -0.0118 -0.0195 0.0031 33 -0.0018 0.0237 0.0061 0.0036 34 -0.0018 -0.0031 0.0015 0.0001 35 0.0119 -0.0352 0.0288 0.0128 36 -0.0061 0.0056 -0.0081 0.0008 37 0.0024 0.0024 -0.0013 0.0001 38 -0.0031 0.0283 -0.0298 0.0095 39 -0.0062 0.0411 -0.0355 0.0166 40 0.0028 -0.0228 0.0297 0.0078 41 -0.0019 0.0009 -0.0043 0.0001 42 -0.0031 -0.0053 0.0045 0.0003 43 0.0002 -0.0097 -0.0148 0.0017 44 -0.0041 0.0005 -0.0025 0.0001 45 -0.0011 -0.0271 0.0270 0.0076 46 0.0085 -0.0686 0.0696 0.0494 47 0.0174 -0.0298 0.0264 0.0096 48 -0.0256 -0.0415 0.0060 0.0123 49 0.0320 -0.0160 0.0001 0.0065 50 0.0012 -0.0024 0.0025 0.0001 51 -0.0081 0.0107 -0.0173 0.0024 52 -0.0007 0.0051 0.0010 0.0001 53 -0.0069 0.0067 0.0310 0.0053 54 0.0053 -0.0050 0.0110 0.0009 55 0.0075 -0.0512 -0.0149 0.0143 56 0.0054 -0.0071 -0.0058 0.0005 57 0.0010 -0.0063 -0.0100 0.0007 58 -0.0118 0.0130 0.0022 0.0015 59 -0.0064 0.0255 -0.0252 0.0064 60 0.0083 0.0009 -0.0285 0.0042 61 -0.0222 0.0027 0.0075 0.0026 62 -0.0060 0.0172 -0.0203 0.0035 63 0.0049 -0.0316 0.0288 0.0087 64 -0.0009 0.0047 -0.0056 0.0003 65 -0.0019 -0.0008 0.0031 0.0001 66 0.0118 -0.0389 0.0400 0.0152 67 0.0016 -0.0014 0.0061 0.0002 68 0.0001 0.0298 -0.0207 0.0061 69 0.0034 0.0802 -0.0614 0.0470 70 -0.0042 -0.0044 0.0033 0.0002 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 -0.4084 -0.3003 0.1847 2 -1.1189 -0.2764 -0.0141 3 -0.3722 0.0269 0.1069 4 0.0449 0.0033 -0.0070 5 -0.0291 0.1871 -0.1816 6 -0.0423 -0.1621 -0.0096 7 -0.1002 -0.0144 0.0127 8 -0.0503 -0.0090 -0.0164 9 0.0193 0.0047 -0.0350 10 -0.0051 0.2231 0.0651 11 -0.0527 0.5973 -0.7854 12 0.0139 -0.0361 0.0236 13 -0.3198 0.0184 -0.0928 14 0.0941 -0.3014 -0.2107 15 -0.0447 -0.0156 0.0371 16 0.0141 -0.0264 0.0210 17 0.0403 -0.0731 -0.0790 18 -0.0181 0.0810 0.0831 19 0.0062 0.1867 0.2219 20 0.2323 -1.1631 -1.0791 21 -0.5442 0.0027 0.0660 22 0.3662 0.0525 0.0420 23 1.9279 0.5200 -0.1197 24 -0.3585 0.0205 -0.0937 25 0.3008 0.0960 0.0516 26 0.0621 0.0580 -0.0136 27 0.1192 0.0693 -0.0319 28 0.3994 -0.5661 0.7988 29 -0.0233 -0.0708 0.0421 30 0.6452 -0.0343 0.1531 31 0.1970 0.3074 -0.3568 32 0.1105 -0.0159 0.0407 33 -0.1971 -0.0312 0.0678 34 0.0213 0.0029 -0.0291 35 -0.1266 -0.1186 -0.0433 36 0.0391 0.0155 -0.0063 37 -0.0972 -0.0232 0.0205 38 0.0772 0.1174 -0.0103 39 0.0548 0.1280 0.0702 40 0.1307 0.0800 -0.1380 41 -0.2406 -0.0101 -0.0307 42 -0.0203 -0.0057 0.0104 43 0.7113 0.0981 0.0731 44 0.0109 0.0218 0.0283 45 0.0706 -0.1321 -0.0076 46 0.1756 -0.3012 -0.0380 47 -0.4470 0.3213 -0.5031 48 -0.3542 0.0418 -0.2762 49 -0.0696 -0.1457 -0.0338 50 0.0489 0.0276 -0.0314 51 -0.1622 -0.0536 0.0233 52 0.0090 -0.0621 -0.0643 53 0.0196 -0.0063 0.0109 54 -0.8059 -0.1701 0.0940 55 0.9479 0.2163 -0.1226 56 -0.0574 0.0354 0.0015 57 0.1658 0.1306 0.0127 58 -0.0958 -0.0218 0.0071 59 -0.2924 0.0318 0.0282 60 0.1751 0.0515 0.0953 61 0.1045 -0.2860 0.0806 62 0.1116 0.0707 0.0280 63 -0.1910 -0.1353 -0.0859 64 -0.0869 0.0422 -0.0277 65 -0.0390 -0.0289 -0.0148 66 0.0845 -0.1451 -0.0797 67 -0.1379 0.0586 -0.1062 68 0.0091 0.0486 0.1322 69 0.0183 0.1915 0.3671 70 -0.0203 -0.0288 0.0087 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 -0.0001 -0.0005 0.0004 -3.0596 2 0.0066 -0.0070 -0.0005 -6.0609 3 0.0019 0.0005 0.0000 14.6917 4 0.0000 0.0000 0.0000 0.1915 5 0.0000 0.0009 -0.0014 -2.2637 6 0.0000 0.0012 -0.0001 4.4901 7 0.0009 0.0000 0.0001 3.8730 8 0.0000 0.0000 0.0000 -0.0078 9 0.0000 0.0000 -0.0001 -0.3597 10 0.0001 0.0093 -0.0023 22.7395 11 0.0001 0.0022 -0.0105 -26.0770 12 0.0000 0.0000 0.0000 0.0181 13 0.0005 0.0001 -0.0007 -0.5289 14 0.0000 -0.0041 0.0030 -3.2277 15 0.0002 0.0000 0.0002 0.9920 16 0.0000 -0.0001 0.0000 -0.2618 17 0.0001 0.0000 0.0000 0.4243 18 0.0001 -0.0002 -0.0001 -0.6335 19 0.0000 0.0004 0.0003 1.9325 20 -0.0020 0.0019 0.0004 0.8278 21 0.0021 0.0000 0.0005 6.6619 22 0.0028 -0.0003 -0.0001 5.7497 23 0.0186 -0.0192 0.0046 9.8248 24 -0.0012 0.0000 -0.0011 -5.4223 25 -0.0091 -0.0005 -0.0005 -23.0719 26 0.0000 -0.0001 0.0000 -0.3122 27 0.0026 0.0014 0.0005 10.3986 28 0.0012 0.0022 -0.0050 -3.5943 29 0.0002 -0.0003 0.0006 1.0757 30 -0.0020 -0.0008 0.0040 2.6034 31 -0.0002 -0.0028 -0.0038 -14.5733 32 0.0002 0.0002 -0.0008 -0.8984 33 0.0003 -0.0007 0.0004 0.0459 34 0.0000 0.0000 0.0000 -0.1881 35 -0.0015 0.0042 -0.0012 2.9189 36 -0.0002 0.0001 0.0001 -0.2060 37 -0.0002 -0.0001 0.0000 -0.6290 38 -0.0002 0.0033 0.0003 6.7440 39 -0.0003 0.0053 -0.0025 4.7762 40 0.0004 -0.0018 -0.0041 -10.8142 41 0.0004 0.0000 0.0001 1.0950 42 0.0001 0.0000 0.0000 0.2647 43 0.0002 -0.0010 -0.0011 -3.5241 44 0.0000 0.0000 -0.0001 -0.1941 45 -0.0001 0.0036 -0.0002 6.0648 46 0.0015 0.0207 -0.0026 35.4464 47 -0.0078 -0.0096 -0.0133 -55.2578 48 0.0091 -0.0017 -0.0017 10.2332 49 -0.0022 0.0023 0.0000 0.1775 50 0.0001 -0.0001 -0.0001 -0.1557 51 0.0013 -0.0006 -0.0004 0.6013 52 0.0000 -0.0003 -0.0001 -0.6781 53 -0.0001 0.0000 0.0003 0.2847 54 -0.0042 0.0008 0.0010 -4.1281 55 0.0071 -0.0111 0.0018 -3.6669 56 -0.0003 -0.0003 0.0000 -0.9739 57 0.0002 -0.0008 -0.0001 -1.3187 58 0.0011 -0.0003 0.0000 1.4547 59 0.0019 0.0008 -0.0007 3.3439 60 0.0015 0.0000 -0.0027 -2.0414 61 -0.0023 -0.0008 0.0006 -4.1904 62 -0.0007 0.0012 -0.0006 -0.0364 63 -0.0009 0.0043 -0.0025 1.4576 64 0.0001 0.0002 0.0002 0.7168 65 0.0001 0.0000 0.0000 0.0828 66 0.0010 0.0056 -0.0032 5.6970 67 -0.0002 -0.0001 -0.0007 -1.5722 68 0.0000 0.0014 -0.0027 -2.1052 69 0.0001 0.0154 -0.0225 -11.5826 70 0.0001 0.0001 0.0000 0.3868 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0006 0.0269 -0.0216 -1.1006 2 -0.1585 0.1687 0.0127 -5.3847 3 -0.0426 -0.0120 -0.0025 13.4631 4 -0.0005 0.0001 -0.0002 0.1295 5 -0.0005 -0.0156 0.0240 -1.8438 6 -0.0007 -0.0167 0.0012 3.8149 7 -0.0145 -0.0005 -0.0020 4.0127 8 0.0000 0.0001 0.0003 -0.1073 9 0.0000 0.0002 0.0010 -0.3068 10 -0.0007 -0.1143 0.0290 20.2972 11 -0.0001 0.0338 0.0537 -20.5808 12 0.0005 0.0000 -0.0001 -0.0867 13 -0.0055 -0.0013 0.0084 -0.3775 14 -0.0025 0.0501 -0.0315 -3.7990 15 -0.0028 0.0005 -0.0016 0.9144 16 -0.0001 0.0008 0.0003 -0.2243 17 -0.0020 -0.0004 0.0002 0.4987 18 -0.0008 0.0013 0.0011 -0.3671 19 0.0000 -0.0071 -0.0061 3.1209 20 0.0218 -0.0355 0.0168 -0.7303 21 -0.0226 -0.0002 -0.0044 6.4102 22 -0.0281 0.0029 0.0013 5.6546 23 -0.2100 0.1999 -0.0477 13.6307 24 0.0119 0.0000 0.0093 -5.0018 25 0.1088 0.0058 0.0052 -28.2468 26 0.0004 0.0012 0.0000 -0.3706 27 -0.0320 -0.0141 -0.0048 11.9838 28 -0.0106 -0.0340 0.0630 -4.3227 29 -0.0023 0.0031 -0.0054 1.0711 30 0.0173 0.0074 -0.0370 2.9101 31 0.0035 0.0188 0.0397 -14.6179 32 -0.0013 -0.0014 0.0068 -0.9707 33 -0.0039 0.0062 -0.0032 0.2047 34 0.0005 0.0001 0.0005 -0.2590 35 0.0134 -0.0346 0.0104 2.5529 36 0.0026 -0.0008 -0.0004 -0.3227 37 0.0020 0.0002 0.0005 -0.6298 38 0.0032 -0.0283 -0.0025 6.5160 39 0.0023 -0.0435 0.0199 5.0432 40 -0.0021 0.0147 0.0335 -10.8459 41 -0.0045 0.0001 -0.0007 1.1941 42 -0.0004 -0.0002 -0.0003 0.2292 43 0.0021 0.0071 0.0068 -3.7832 44 0.0003 -0.0001 0.0006 -0.1870 45 0.0009 -0.0272 0.0016 5.8451 46 -0.0111 -0.1524 0.0195 33.9459 47 0.0617 0.0676 0.1027 -54.7013 48 -0.0729 0.0131 0.0092 11.9238 49 0.0180 -0.0152 -0.0008 -0.4575 50 -0.0005 0.0005 0.0008 -0.1776 51 -0.0094 0.0042 0.0031 0.4809 52 0.0000 0.0028 0.0018 -1.0604 53 0.0013 0.0003 -0.0025 0.2251 54 0.0281 -0.0070 -0.0082 -3.0365 55 -0.0530 0.0782 -0.0133 -2.8082 56 0.0020 0.0017 0.0001 -0.8902 57 0.0010 0.0053 0.0009 -1.6989 58 -0.0084 0.0023 -0.0001 1.4467 59 -0.0146 -0.0058 0.0052 3.6028 60 -0.0085 -0.0006 0.0181 -2.1065 61 0.0169 0.0083 -0.0042 -4.9515 62 0.0054 -0.0081 0.0037 -0.2244 63 0.0080 -0.0279 0.0161 0.8935 64 -0.0006 -0.0014 -0.0011 0.7229 65 -0.0005 -0.0002 0.0003 0.0842 66 -0.0067 -0.0409 0.0227 5.8698 67 0.0013 0.0010 0.0043 -1.5523 68 0.0001 -0.0096 0.0189 -2.2170 69 -0.0001 -0.1035 0.1546 -12.0260 70 -0.0006 -0.0009 -0.0002 0.3986 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 -0.0001 -0.0002 0.0003 2 -0.0008 -0.0155 -0.0345 0.0339 3 -0.0006 -0.0090 0.0000 0.0064 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 -0.0004 -0.0010 0.0010 6 0.0000 -0.0008 -0.0009 0.0011 7 -0.0012 -0.0001 -0.0016 0.0019 8 0.0000 0.0000 0.0000 0.0000 9 0.0000 -0.0002 -0.0001 0.0002 10 -0.0016 -0.0215 -0.0154 0.0256 11 0.0000 0.0002 -0.0009 0.0005 12 0.0000 0.0000 0.0000 0.0000 13 0.0000 -0.0004 -0.0007 0.0008 14 0.0000 -0.0023 -0.0021 0.0030 15 -0.0003 0.0000 -0.0002 0.0003 16 0.0000 -0.0001 0.0000 0.0001 17 -0.0002 0.0000 0.0000 0.0001 18 -0.0001 0.0000 0.0000 0.0001 19 0.0000 -0.0001 0.0000 0.0001 20 -0.0008 -0.0001 0.0000 0.0006 21 -0.0002 -0.0008 -0.0005 0.0010 22 -0.0006 -0.0003 -0.0001 0.0007 23 -0.0011 -0.0142 -0.0152 0.0203 24 -0.0001 0.0000 -0.0011 0.0008 25 -0.0109 -0.0003 -0.0010 0.0081 26 0.0000 -0.0001 0.0000 0.0000 27 -0.0059 -0.0042 -0.0026 0.0084 28 -0.0001 -0.0002 -0.0005 0.0005 29 -0.0009 -0.0002 -0.0018 0.0019 30 -0.0001 -0.0050 -0.0064 0.0077 31 0.0000 -0.0006 -0.0012 0.0012 32 0.0000 -0.0011 -0.0033 0.0029 33 0.0000 -0.0047 -0.0003 0.0034 34 0.0000 -0.0001 0.0000 0.0001 35 -0.0013 -0.0102 -0.0069 0.0123 36 -0.0004 -0.0003 -0.0005 0.0008 37 0.0000 0.0000 0.0000 0.0001 38 -0.0001 -0.0068 -0.0073 0.0095 39 -0.0003 -0.0140 -0.0100 0.0162 40 0.0000 -0.0042 -0.0072 0.0076 41 0.0000 0.0000 -0.0001 0.0001 42 -0.0001 -0.0002 -0.0001 0.0003 43 0.0000 -0.0007 -0.0014 0.0014 44 -0.0001 0.0000 -0.0001 0.0001 45 0.0000 -0.0056 -0.0056 0.0074 46 -0.0005 -0.0347 -0.0358 0.0473 47 -0.0024 -0.0063 -0.0054 0.0094 48 -0.0053 -0.0130 -0.0002 0.0123 49 -0.0083 -0.0017 0.0000 0.0066 50 0.0000 0.0000 -0.0001 0.0001 51 -0.0005 -0.0009 -0.0023 0.0024 52 0.0000 -0.0002 0.0000 0.0002 53 -0.0004 -0.0003 -0.0071 0.0053 54 -0.0002 -0.0002 -0.0010 0.0009 55 -0.0004 -0.0185 -0.0016 0.0137 56 -0.0002 -0.0003 -0.0002 0.0005 57 0.0000 -0.0003 -0.0007 0.0006 58 -0.0010 -0.0014 0.0000 0.0016 59 -0.0003 -0.0047 -0.0046 0.0064 60 -0.0004 0.0000 -0.0054 0.0039 61 -0.0036 -0.0001 -0.0004 0.0027 62 -0.0003 -0.0020 -0.0027 0.0033 63 -0.0002 -0.0065 -0.0054 0.0081 64 0.0000 -0.0002 -0.0002 0.0003 65 0.0000 0.0000 -0.0001 0.0001 66 -0.0009 -0.0110 -0.0114 0.0155 67 0.0000 0.0000 -0.0003 0.0002 68 0.0000 -0.0059 -0.0030 0.0059 69 0.0000 -0.0434 -0.0258 0.0461 70 -0.0001 -0.0001 -0.0001 0.0002 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A 0.4194 eV 2956.33 nm f=0.0002 184A -> 195A 0.11822 185A -> 195A -0.11242 186A -> 195A -0.16092 191A -> 195A 0.16881 193A -> 195A -0.14474 194A -> 195A 0.95434 194A -> 196A -0.24988 194A -> 197A -0.23236 186B -> 196B 0.12831 Excited State 2: ?Spin -A 1.0623 eV 1167.12 nm f=0.0313 194A -> 195A 0.23794 194A -> 197A 0.88891 194A -> 199A -0.23239 194A -> 200A -0.12585 192B -> 194B 0.12620 Excited State 3: ?Spin -A 1.0843 eV 1143.40 nm f=0.0057 186A -> 199A -0.10412 191A -> 199A 0.11449 194A -> 197A 0.26452 194A -> 199A 0.80608 194A -> 200A 0.43967 194A -> 205A -0.16491 186B -> 201B 0.11105 191B -> 194B -0.10313 Excited State 4: ?Spin -A 1.2705 eV 975.90 nm f=0.0000 194A -> 195A 0.26400 194A -> 196A 0.96202 Excited State 5: ?Spin -A 1.3718 eV 903.81 nm f=0.0008 184A -> 195A 0.18197 185A -> 195A -0.18962 186A -> 195A -0.22410 191A -> 195A 0.23980 193A -> 195A -0.40249 193A -> 196A 0.11119 193A -> 197A 0.15895 194A -> 195A -0.15690 194A -> 197A 0.20445 181B -> 196B 0.10641 186B -> 195B 0.25107 186B -> 196B 0.40276 187B -> 196B -0.14013 190B -> 196B 0.10079 191B -> 195B -0.20154 191B -> 196B -0.32096 193B -> 195B 0.28290 193B -> 196B 0.44763 Excited State 6: ?Spin -A 1.6396 eV 756.18 nm f=0.0010 182A -> 195A 0.10911 183A -> 195A 0.16060 186A -> 195A 0.14398 187A -> 195A -0.16331 188A -> 195A 0.14676 189A -> 195A -0.24038 189A -> 197A 0.12262 190A -> 195A 0.45456 190A -> 196A -0.12687 190A -> 197A -0.15657 192A -> 195A -0.16549 194A -> 199A -0.30619 194A -> 200A 0.23759 183B -> 196B -0.11248 185B -> 196B -0.12997 187B -> 195B 0.14311 187B -> 196B 0.22926 188B -> 195B -0.14685 188B -> 196B -0.23556 190B -> 195B 0.29577 190B -> 196B 0.47161 192B -> 196B 0.11662 Excited State 7: ?Spin -A 1.6943 eV 731.78 nm f=0.0020 190A -> 195A -0.18450 194A -> 199A -0.42489 194A -> 200A 0.81181 190B -> 195B -0.12406 190B -> 196B -0.19813 Excited State 8: ?Spin -A 1.7701 eV 700.43 nm f=0.0000 194A -> 198A 0.97201 194A -> 201A -0.13953 194A -> 202A 0.17773 Excited State 9: ?Spin -A 1.8314 eV 677.01 nm f=0.0002 187A -> 195A 0.30785 187A -> 197A -0.13011 188A -> 195A 0.41178 188A -> 196A -0.11546 188A -> 197A -0.18660 189A -> 195A -0.10860 192A -> 195A 0.48060 192A -> 196A -0.13222 192A -> 197A -0.17520 185B -> 196B -0.13174 187B -> 195B -0.19077 187B -> 196B -0.30549 188B -> 195B -0.22636 188B -> 196B -0.36287 189B -> 196B 0.11420 192B -> 195B -0.27574 192B -> 196B -0.43593 Excited State 10: ?Spin -A 2.0158 eV 615.07 nm f=0.0238 186A -> 199A 0.11373 191A -> 199A -0.11689 193A -> 199A 0.14837 193A -> 200A 0.10376 194A -> 199A 0.13720 194A -> 200A 0.25297 194A -> 205A 0.79319 186B -> 201B -0.18176 191B -> 194B -0.12153 191B -> 201B 0.17793 192B -> 197B 0.14065 193B -> 201B -0.12502 Excited State 11: ?Spin -A 2.0236 eV 612.69 nm f=0.0004 184A -> 195A -0.13064 185A -> 195A 0.13812 186A -> 195A 0.17581 191A -> 195A -0.21982 193A -> 195A 0.55869 193A -> 196A -0.14757 193A -> 197A -0.18677 194A -> 195A 0.11064 186B -> 195B 0.13961 186B -> 196B 0.22379 191B -> 195B -0.14685 191B -> 196B -0.23229 193B -> 195B 0.19279 193B -> 196B 0.29678 Excited State 12: ?Spin -A 2.1205 eV 584.68 nm f=0.0001 194A -> 198A 0.17914 194A -> 201A 0.94546 194A -> 202A -0.24229 Excited State 13: ?Spin -A 2.1618 eV 573.52 nm f=0.0007 187A -> 199A 0.35217 187A -> 200A 0.26015 187A -> 205A -0.19012 188A -> 199A 0.35848 188A -> 200A 0.26479 188A -> 205A -0.19159 189A -> 199A 0.10910 192A -> 199A 0.24281 192A -> 200A 0.16694 186B -> 201B -0.10782 187B -> 194B -0.15822 187B -> 199B 0.17720 187B -> 201B -0.46062 187B -> 208B 0.12821 188B -> 194B -0.13241 188B -> 199B 0.14397 188B -> 201B -0.37304 188B -> 208B 0.10361 189B -> 201B -0.10660 192B -> 194B -0.15467 192B -> 199B 0.10471 192B -> 201B -0.25581 Excited State 14: ?Spin -A 2.1735 eV 570.43 nm f=0.0027 184A -> 199A 0.11388 185A -> 199A -0.12687 186A -> 199A -0.13334 186A -> 200A -0.10006 188A -> 195A -0.13980 190A -> 195A -0.18266 191A -> 199A 0.16214 191A -> 200A 0.11453 193A -> 199A -0.19292 193A -> 200A -0.13237 194A -> 205A 0.46907 186B -> 194B 0.10627 186B -> 199B -0.13375 186B -> 201B 0.34307 187B -> 201B -0.14387 191B -> 194B -0.22898 191B -> 199B 0.10481 191B -> 201B -0.28326 192B -> 197B 0.10388 193B -> 194B 0.22141 193B -> 199B -0.11743 193B -> 201B 0.30225 Excited State 15: ?Spin -A 2.2006 eV 563.42 nm f=0.0004 194A -> 198A -0.12729 194A -> 201A 0.26632 194A -> 202A 0.93175 194A -> 203A -0.17745 Excited State 16: ?Spin -A 2.2839 eV 542.87 nm f=0.0001 193A -> 195A -0.11383 194A -> 203A 0.39507 194A -> 204A 0.87666 194A -> 205A 0.10105 Excited State 17: ?Spin -A 2.3035 eV 538.25 nm f=0.0001 177A -> 195A 0.10776 183A -> 195A -0.12240 187A -> 195A 0.29016 187A -> 197A -0.12660 188A -> 195A 0.21325 189A -> 195A 0.41336 189A -> 196A -0.11546 189A -> 197A -0.18798 190A -> 195A 0.23666 190A -> 197A -0.10676 192A -> 195A -0.37083 192A -> 196A 0.10088 194A -> 203A -0.13157 194A -> 204A -0.13516 177B -> 196B -0.10269 187B -> 195B -0.20653 187B -> 196B -0.33026 188B -> 196B -0.15038 189B -> 195B -0.26339 189B -> 196B -0.42156 189B -> 197B 0.10175 192B -> 195B 0.18456 192B -> 196B 0.28923 Excited State 18: ?Spin -A 2.3287 eV 532.41 nm f=0.0001 189A -> 199A -0.11613 190A -> 199A 0.15321 190A -> 200A 0.11071 194A -> 202A 0.15160 194A -> 203A 0.80613 194A -> 204A -0.33396 188B -> 201B -0.13245 190B -> 201B 0.19980 Excited State 19: ?Spin -A 2.3351 eV 530.95 nm f=0.0001 183A -> 199A 0.13253 185A -> 199A -0.10308 188A -> 199A 0.16270 188A -> 200A 0.12048 189A -> 199A -0.24189 189A -> 200A -0.17523 189A -> 205A 0.11554 190A -> 199A 0.31786 190A -> 200A 0.23009 190A -> 205A -0.15838 194A -> 203A -0.37111 194A -> 204A 0.23319 183B -> 201B -0.10773 185B -> 201B -0.14684 187B -> 201B 0.15403 188B -> 194B -0.10349 188B -> 199B 0.10650 188B -> 201B -0.27907 190B -> 194B 0.16517 190B -> 199B -0.16124 190B -> 201B 0.41332 190B -> 208B -0.10365 193B -> 196B -0.13328 Excited State 20: ?Spin -A 2.4280 eV 510.64 nm f=0.0006 183A -> 195A -0.12579 186A -> 195A -0.11483 186A -> 199A 0.15410 186A -> 200A 0.11298 188A -> 195A -0.15498 189A -> 195A 0.25877 189A -> 197A -0.11781 190A -> 195A -0.33385 190A -> 197A 0.13435 191A -> 199A -0.16002 191A -> 200A -0.11135 193A -> 199A 0.20195 193A -> 200A 0.13387 194A -> 205A -0.14910 185B -> 196B -0.11459 187B -> 196B 0.15278 188B -> 195B -0.12558 188B -> 196B -0.20031 190B -> 195B 0.23891 190B -> 196B 0.37879 Excited State 21: ?Spin -A 2.5553 eV 485.21 nm f=0.0008 184A -> 195A -0.13366 185A -> 195A 0.12808 186A -> 195A 0.17165 191A -> 195A -0.29916 193A -> 195A -0.32751 194A -> 207A -0.26208 186B -> 195B -0.12626 186B -> 196B -0.20152 191B -> 195B 0.20518 191B -> 196B 0.32048 192B -> 194B -0.23418 193B -> 195B 0.31226 193B -> 196B 0.46476 Excited State 22: ?Spin -A 2.5763 eV 481.25 nm f=0.0006 193A -> 195A -0.10581 194A -> 207A 0.91739 192B -> 194B 0.19696 193B -> 195B 0.10101 193B -> 196B 0.15017 Excited State 23: ?Spin -A 2.6213 eV 472.99 nm f=0.0205 187A -> 199A 0.11798 188A -> 199A 0.10596 191A -> 197A 0.15794 192A -> 199A 0.15218 193A -> 195A -0.12125 194A -> 207A -0.26185 191B -> 197B -0.18089 192B -> 194B 0.80294 193B -> 194B 0.24693 Excited State 24: ?Spin -A 2.6966 eV 459.78 nm f=0.0007 193A -> 199A 0.12126 192B -> 194B -0.26556 193B -> 194B 0.89657 Excited State 25: ?Spin -A 2.7950 eV 443.59 nm f=0.0099 189A -> 195A 0.11749 190A -> 195A 0.10809 192A -> 195A 0.58263 192A -> 196A -0.15384 192A -> 197A 0.29270 194A -> 205A 0.11911 191B -> 194B 0.29066 192B -> 195B 0.24239 192B -> 196B 0.36184 192B -> 197B -0.28262 193B -> 194B 0.16297 Excited State 26: ?Spin -A 2.8152 eV 440.40 nm f=0.0000 194A -> 206A 0.98367 Excited State 27: ?Spin -A 2.8377 eV 436.92 nm f=0.0094 191A -> 205A -0.11538 192A -> 195A -0.12738 192A -> 197A 0.68026 193A -> 197A 0.13055 194A -> 205A 0.11621 194A -> 206A 0.13623 189B -> 196B -0.12708 191B -> 194B 0.24836 191B -> 208B 0.10045 192B -> 195B -0.24962 192B -> 196B -0.36677 192B -> 197B -0.29670 Excited State 28: ?Spin -A 2.8631 eV 433.05 nm f=0.0007 184A -> 195A 0.13662 185A -> 195A -0.13331 186A -> 195A -0.17138 191A -> 195A 0.35188 191A -> 197A -0.13903 192A -> 195A -0.10467 193A -> 195A 0.49704 193A -> 197A 0.21091 186B -> 196B -0.12884 191B -> 195B 0.19535 191B -> 196B 0.29993 193B -> 195B 0.21901 193B -> 196B 0.28313 Excited State 29: ?Spin -A 2.8890 eV 429.16 nm f=0.0020 194A -> 208A 0.73962 194A -> 209A -0.58678 194A -> 210A -0.27686 Excited State 30: ?Spin -A 2.9447 eV 421.04 nm f=0.0077 187A -> 199A 0.22125 187A -> 200A 0.16000 187A -> 205A -0.11798 188A -> 199A 0.24988 188A -> 200A 0.17901 188A -> 205A -0.11602 192A -> 199A 0.34884 192A -> 200A 0.21453 194A -> 209A 0.14125 194A -> 210A -0.14298 187B -> 194B 0.14432 187B -> 199B -0.14292 187B -> 201B 0.35897 188B -> 194B 0.10695 188B -> 201B 0.25595 191B -> 197B 0.12459 192B -> 194B -0.21821 192B -> 199B -0.11970 192B -> 201B 0.25458 Excited State 31: ?Spin -A 2.9979 eV 413.58 nm f=0.0012 191A -> 195A -0.18285 192A -> 197A -0.12384 193A -> 195A 0.12389 193A -> 197A 0.89199 194A -> 208A 0.11622 194A -> 209A 0.16405 193B -> 195B -0.10299 Excited State 32: ?Spin -A 3.0127 eV 411.54 nm f=0.0027 193A -> 197A -0.16913 194A -> 208A 0.60042 194A -> 209A 0.73609 Excited State 33: ?Spin -A 3.0489 eV 406.65 nm f=0.0032 194A -> 208A 0.23707 194A -> 209A -0.14324 194A -> 210A 0.93000 Excited State 34: ?Spin -A 3.1109 eV 398.54 nm f=0.0001 193A -> 196A -0.17666 193B -> 195B 0.81059 193B -> 196B -0.53713 Excited State 35: ?Spin -A 3.1192 eV 397.48 nm f=0.0117 189A -> 195A -0.10457 190A -> 195A 0.17066 191A -> 199A -0.13814 192A -> 197A 0.13978 193A -> 196A 0.20930 193A -> 199A 0.47443 193A -> 200A 0.26076 194A -> 211A -0.12080 186B -> 201B 0.13277 190B -> 196B -0.12273 191B -> 194B -0.34039 191B -> 201B -0.18922 192B -> 197B -0.11736 193B -> 194B -0.12986 193B -> 199B -0.14184 193B -> 201B 0.26045 Excited State 36: ?Spin -A 3.1207 eV 397.30 nm f=0.0008 193A -> 195A 0.21711 193A -> 196A 0.92567 193A -> 199A -0.10380 193B -> 195B 0.14549 193B -> 196B -0.11975 Excited State 37: ?Spin -A 3.2088 eV 386.39 nm f=0.0001 187A -> 199A -0.12119 191A -> 195A -0.17627 191A -> 197A -0.33036 192A -> 199A 0.31395 192A -> 200A 0.12155 192A -> 205A 0.19440 194A -> 211A 0.17467 194A -> 212A -0.20795 194A -> 215A 0.11963 194A -> 216A -0.22940 194A -> 219A -0.23518 189B -> 194B -0.12387 190B -> 194B -0.24955 191B -> 197B 0.35250 191B -> 198B 0.11161 192B -> 194B 0.15138 192B -> 199B 0.15926 192B -> 201B -0.26742 192B -> 208B -0.18078 193B -> 197B -0.20733 Excited State 38: ?Spin -A 3.2290 eV 383.97 nm f=0.0095 192A -> 197A -0.12337 193A -> 199A 0.20551 193A -> 200A 0.10874 194A -> 211A 0.80489 191B -> 194B 0.30668 193B -> 197B 0.21579 193B -> 201B 0.17050 Excited State 39: ?Spin -A 3.2684 eV 379.34 nm f=0.0158 189A -> 197A 0.13906 190A -> 195A -0.11711 192A -> 195A -0.14021 193A -> 199A 0.19622 193A -> 200A 0.10174 194A -> 211A -0.48835 191B -> 194B 0.55759 192B -> 197B 0.19316 193B -> 197B 0.36476 193B -> 201B 0.21019 Excited State 40: ?Spin -A 3.2973 eV 376.02 nm f=0.0075 191B -> 194B -0.31237 192B -> 197B -0.20382 193B -> 197B 0.79982 193B -> 198B 0.20164 193B -> 199B 0.19187 Excited State 41: ?Spin -A 3.3576 eV 369.26 nm f=0.0001 187A -> 199A -0.16240 187A -> 200A -0.12001 188A -> 199A -0.17389 188A -> 200A -0.12491 189A -> 199A -0.13612 191A -> 195A 0.12514 191A -> 197A 0.24853 192A -> 199A 0.50861 192A -> 200A 0.24763 192A -> 205A -0.12907 194A -> 212A 0.19771 194A -> 216A 0.17085 194A -> 219A 0.12283 189B -> 194B 0.15209 189B -> 201B 0.11258 190B -> 194B 0.11929 191B -> 197B -0.23167 192B -> 199B 0.21746 192B -> 201B -0.36854 Excited State 42: ?Spin -A 3.3703 eV 367.87 nm f=0.0003 192B -> 195B 0.84796 192B -> 196B -0.51039 Excited State 43: ?Spin -A 3.4145 eV 363.11 nm f=0.0012 191A -> 195A -0.13497 191A -> 197A -0.22976 194A -> 211A 0.10823 194A -> 212A 0.67059 194A -> 213A -0.37527 194A -> 214A -0.25471 194A -> 216A 0.22379 194A -> 217A -0.23614 191B -> 197B 0.18899 192B -> 194B 0.11643 Excited State 44: ?Spin -A 3.4253 eV 361.97 nm f=0.0001 192A -> 195A 0.29514 192A -> 196A 0.94160 Excited State 45: ?Spin -A 3.4806 eV 356.21 nm f=0.0073 187A -> 195A 0.12303 188A -> 195A 0.16475 189A -> 195A -0.31774 189A -> 197A 0.10784 190A -> 195A -0.33892 190A -> 197A 0.11153 192A -> 195A -0.18670 192A -> 196A 0.16432 192A -> 197A 0.30139 187B -> 196B -0.13962 188B -> 195B -0.12152 188B -> 196B -0.19167 189B -> 195B 0.24294 189B -> 196B 0.37770 190B -> 195B -0.10083 190B -> 196B -0.15585 191B -> 194B -0.16518 192B -> 195B 0.11347 192B -> 196B 0.33041 193B -> 201B -0.12269 Excited State 46: ?Spin -A 3.5322 eV 351.01 nm f=0.0454 191A -> 199A -0.16244 191A -> 200A -0.10013 192A -> 195A 0.15560 192A -> 196A -0.10064 192A -> 197A 0.32341 193A -> 199A -0.17241 194A -> 213A -0.15611 194A -> 220A 0.12738 190B -> 201B -0.10795 191B -> 201B -0.12722 192B -> 197B 0.64112 192B -> 198B 0.17778 Excited State 47: ?Spin -A 3.5526 eV 348.99 nm f=0.0091 187A -> 195A 0.10680 188A -> 195A 0.11261 188A -> 199A -0.15760 188A -> 200A -0.11198 189A -> 199A 0.17338 189A -> 200A 0.11157 190A -> 199A -0.27134 190A -> 200A -0.18166 190A -> 205A 0.11210 191A -> 195A 0.15441 192A -> 197A 0.18518 192A -> 199A 0.16978 193A -> 199A -0.12256 186B -> 196B 0.11234 188B -> 194B -0.11611 188B -> 201B -0.18729 190B -> 194B 0.22709 190B -> 199B -0.10543 190B -> 201B 0.27858 191B -> 195B 0.17827 191B -> 196B 0.24603 191B -> 197B 0.11753 192B -> 197B 0.19550 192B -> 199B -0.14097 192B -> 201B 0.14636 Excited State 48: ?Spin -A 3.5683 eV 347.46 nm f=0.0124 187A -> 195A -0.21680 188A -> 195A -0.23712 188A -> 197A 0.11909 191A -> 197A -0.10974 192A -> 195A 0.15922 192A -> 199A 0.11674 194A -> 212A 0.28393 194A -> 213A 0.38520 194A -> 214A 0.35280 194A -> 215A -0.24867 194A -> 216A 0.11135 194A -> 217A 0.10775 187B -> 195B -0.13760 187B -> 196B -0.21748 188B -> 195B -0.10700 188B -> 196B -0.17005 192B -> 196B 0.13672 192B -> 197B 0.10371 192B -> 199B -0.13859 192B -> 201B 0.13129 Excited State 49: ?Spin -A 3.5748 eV 346.83 nm f=0.0068 187A -> 195A 0.25645 188A -> 195A 0.26869 188A -> 197A -0.12473 192A -> 195A -0.12769 192A -> 197A 0.14968 194A -> 212A 0.31319 194A -> 213A 0.36486 194A -> 214A 0.31561 194A -> 215A -0.18541 187B -> 195B 0.16683 187B -> 196B 0.26286 188B -> 195B 0.12882 188B -> 196B 0.20469 192B -> 196B -0.13849 192B -> 197B 0.16312 Excited State 50: ?Spin -A 3.5881 eV 345.54 nm f=0.0001 193A -> 198A -0.51440 193A -> 201A 0.12945 193A -> 202A -0.18085 193B -> 197B -0.16800 193B -> 198B 0.71155 193B -> 200B -0.19317 193B -> 202B 0.24311 Excited State 51: ?Spin -A 3.5951 eV 344.87 nm f=0.0024 186A -> 199A 0.11823 191A -> 199A -0.30363 191A -> 200A -0.19464 192A -> 199A 0.10454 193A -> 199A -0.44593 194A -> 213A 0.11153 194A -> 217A 0.17058 191B -> 199B -0.10399 191B -> 201B 0.21058 192B -> 197B -0.13039 193B -> 198B 0.14763 193B -> 199B -0.35781 193B -> 201B 0.46453 Excited State 52: ?Spin -A 3.6086 eV 343.58 nm f=0.0002 193A -> 198A 0.74143 193A -> 201A -0.16792 193A -> 202A 0.22634 193B -> 197B -0.13535 193B -> 198B 0.51286 193B -> 200B -0.11550 193B -> 202B 0.15199 Excited State 53: ?Spin -A 3.6174 eV 342.74 nm f=0.0052 191A -> 195A 0.12263 191A -> 197A 0.14454 192A -> 199A -0.19645 193A -> 198A -0.15888 194A -> 212A 0.43647 194A -> 213A 0.14855 194A -> 215A 0.30378 194A -> 216A -0.42091 194A -> 217A 0.22862 194A -> 219A -0.33165 187B -> 201B 0.11982 192B -> 199B 0.19477 192B -> 201B -0.16053 Excited State 54: ?Spin -A 3.6620 eV 338.57 nm f=0.0009 192A -> 199A 0.17444 194A -> 214A -0.31255 194A -> 215A 0.28606 194A -> 216A 0.16709 194A -> 217A 0.68817 194A -> 218A 0.11937 194A -> 220A -0.13026 187B -> 201B -0.12758 192B -> 199B -0.27298 192B -> 201B 0.20604 Excited State 55: ?Spin -A 3.6892 eV 336.07 nm f=0.0132 187A -> 199A 0.10507 189A -> 199A 0.13138 191A -> 197A -0.24697 192A -> 199A -0.23577 192A -> 205A 0.15124 194A -> 212A -0.12308 194A -> 215A -0.12748 194A -> 216A 0.45857 194A -> 217A 0.34658 194A -> 218A 0.12362 194A -> 219A 0.11255 187B -> 201B 0.15924 190B -> 194B 0.10532 192B -> 199B 0.34350 192B -> 201B -0.29972 Excited State 56: ?Spin -A 3.7632 eV 329.46 nm f=0.0005 192A -> 199A 0.26544 192A -> 200A -0.40101 193A -> 200A -0.19262 194A -> 213A -0.13625 194A -> 214A 0.18261 194A -> 215A 0.15755 194A -> 219A 0.20983 192B -> 199B 0.58441 192B -> 201B 0.38734 193B -> 199B 0.14595 193B -> 201B 0.14392 Excited State 57: ?Spin -A 3.7658 eV 329.24 nm f=0.0006 192A -> 200A 0.10682 194A -> 214A 0.44419 194A -> 215A 0.77342 194A -> 216A 0.26196 194A -> 217A -0.15336 194A -> 219A 0.19970 192B -> 199B -0.12541 192B -> 201B -0.11504 Excited State 58: ?Spin -A 3.7797 eV 328.03 nm f=0.0017 191A -> 199A -0.11722 193A -> 199A -0.20517 193A -> 200A 0.16602 194A -> 213A 0.47134 194A -> 214A -0.35350 194A -> 215A 0.14961 194A -> 216A 0.29669 194A -> 217A -0.29400 194A -> 219A -0.20924 191B -> 201B -0.16235 192B -> 199B 0.16842 192B -> 201B 0.21301 193B -> 199B 0.34450 Excited State 59: ?Spin -A 3.7874 eV 327.36 nm f=0.0064 192A -> 200A 0.27483 193A -> 199A -0.31693 193A -> 200A 0.40374 193A -> 205A -0.11207 194A -> 213A -0.39898 194A -> 214A 0.34860 194A -> 215A -0.12554 194A -> 216A -0.15689 194A -> 217A 0.14353 191B -> 201B -0.18117 192B -> 201B 0.14574 193B -> 199B 0.37766 Excited State 60: ?Spin -A 3.8060 eV 325.76 nm f=0.0036 191A -> 197A -0.13209 192A -> 199A -0.11048 192A -> 200A 0.25642 193A -> 200A 0.22263 194A -> 213A 0.25521 194A -> 214A -0.27705 194A -> 216A -0.33458 194A -> 218A 0.15134 194A -> 219A 0.67657 194A -> 220A 0.16487 Excited State 61: ?Spin -A 3.8174 eV 324.78 nm f=0.0028 192A -> 200A -0.13323 194A -> 217A -0.11611 194A -> 218A 0.92770 194A -> 219A -0.15722 194A -> 220A 0.12159 194A -> 221A -0.10109 Excited State 62: ?Spin -A 3.8366 eV 323.16 nm f=0.0031 191A -> 199A -0.13193 193A -> 199A 0.11382 193A -> 200A -0.37812 194A -> 216A -0.13763 194A -> 219A 0.14349 192B -> 199B -0.31897 192B -> 201B -0.24835 193B -> 197B -0.12219 193B -> 199B 0.63906 193B -> 201B 0.35076 Excited State 63: ?Spin -A 3.8453 eV 322.43 nm f=0.0075 192A -> 199A -0.28280 192A -> 200A 0.63465 192A -> 205A -0.11340 193A -> 199A 0.24027 193A -> 200A -0.38384 194A -> 216A 0.11994 194A -> 219A -0.14384 194A -> 220A 0.14374 192B -> 198B -0.11167 192B -> 199B 0.24374 192B -> 201B 0.22079 193B -> 201B 0.14383 Excited State 64: ?Spin -A 3.8649 eV 320.80 nm f=0.0003 186B -> 196B 0.12097 191B -> 195B 0.88042 191B -> 196B -0.38837 Excited State 65: ?Spin -A 3.8739 eV 320.05 nm f=0.0000 192B -> 197B -0.28276 192B -> 198B 0.90283 192B -> 200B -0.13054 192B -> 202B 0.18639 193B -> 198B 0.10211 Excited State 66: ?Spin -A 3.8852 eV 319.12 nm f=0.0159 189A -> 197A -0.13141 191A -> 199A 0.26430 191A -> 200A 0.13615 192A -> 197A 0.11328 193A -> 200A 0.38095 194A -> 216A 0.19829 194A -> 217A 0.10004 194A -> 219A -0.12362 194A -> 220A 0.41740 190B -> 197B 0.10943 191B -> 196B -0.15361 191B -> 199B -0.15461 191B -> 201B 0.26420 193B -> 199B 0.20049 193B -> 201B 0.36554 Excited State 67: ?Spin -A 3.9115 eV 316.97 nm f=0.0002 186A -> 195A -0.14048 191A -> 195A -0.31477 191A -> 197A 0.24082 194A -> 220A 0.13352 186B -> 195B 0.24812 186B -> 196B 0.39028 187B -> 195B -0.12411 187B -> 196B -0.19694 190B -> 201B -0.11575 191B -> 196B 0.55519 191B -> 197B -0.10485 193B -> 196B -0.11177 Excited State 68: ?Spin -A 3.9277 eV 315.67 nm f=0.0057 192A -> 198A 0.85295 192A -> 201A -0.13455 192A -> 202A 0.16995 193A -> 198A 0.12038 194A -> 220A 0.35490 Excited State 69: ?Spin -A 3.9374 eV 314.89 nm f=0.0453 189A -> 197A 0.10747 192A -> 197A -0.11950 192A -> 198A -0.42010 193A -> 200A -0.19802 194A -> 217A 0.13744 194A -> 218A -0.10371 194A -> 220A 0.63793 191B -> 194B 0.10168 191B -> 199B 0.10657 191B -> 201B -0.20318 192B -> 197B -0.11101 192B -> 198B -0.11885 192B -> 199B -0.11199 193B -> 201B -0.19454 Excited State 70: ?Spin -A 3.9587 eV 313.20 nm f=0.0002 192A -> 198A 0.11743 193A -> 198A -0.18941 193A -> 201A -0.41300 193A -> 202A 0.25402 193A -> 203A -0.14726 193B -> 198B 0.27050 193B -> 200B 0.65930 193B -> 202B -0.34311 193B -> 203B 0.17013 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: Alpha Orbitals: 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) (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) Beta Orbitals: 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 2-A. Alpha occ. eigenvalues -- -277.48419 -88.75540 -32.79987 -28.46058 -28.45872 Alpha occ. eigenvalues -- -28.45761 -19.18802 -19.13888 -19.12596 -19.08658 Alpha occ. eigenvalues -- -19.08572 -19.07991 -14.38837 -14.34787 -14.33066 Alpha occ. eigenvalues -- -14.32727 -14.31892 -14.29094 -14.29078 -14.28156 Alpha occ. eigenvalues -- -14.27978 -10.32409 -10.28165 -10.27606 -10.26796 Alpha occ. eigenvalues -- -10.25075 -10.24190 -10.21907 -10.21303 -10.21007 Alpha occ. eigenvalues -- -10.19677 -10.18691 -10.18421 -10.18346 -10.18122 Alpha occ. eigenvalues -- -10.17850 -10.17633 -10.16941 -10.16900 -10.16877 Alpha occ. eigenvalues -- -10.16758 -10.16058 -10.15695 -10.15529 -10.15366 Alpha occ. eigenvalues -- -10.15280 -10.14888 -10.14691 -10.14554 -10.14382 Alpha occ. eigenvalues -- -10.12405 -10.12052 -10.11968 -7.84223 -5.80625 Alpha occ. eigenvalues -- -5.80203 -5.79624 -3.69941 -2.38407 -2.38070 Alpha occ. eigenvalues -- -2.37821 -1.12879 -1.08653 -1.04846 -1.04316 Alpha occ. eigenvalues -- -1.03972 -1.03715 -1.00419 -0.93846 -0.93834 Alpha occ. eigenvalues -- -0.92582 -0.92221 -0.91794 -0.90916 -0.90905 Alpha occ. eigenvalues -- -0.89531 -0.78623 -0.78194 -0.76625 -0.76546 Alpha occ. eigenvalues -- -0.75567 -0.75373 -0.75093 -0.74588 -0.74355 Alpha occ. eigenvalues -- -0.74103 -0.73246 -0.71462 -0.68423 -0.68032 Alpha occ. eigenvalues -- -0.67708 -0.64679 -0.63978 -0.63509 -0.62318 Alpha occ. eigenvalues -- -0.61321 -0.61252 -0.60363 -0.59948 -0.58313 Alpha occ. eigenvalues -- -0.58210 -0.56576 -0.56368 -0.56259 -0.56013 Alpha occ. eigenvalues -- -0.54941 -0.54881 -0.53264 -0.52705 -0.52338 Alpha occ. eigenvalues -- -0.52308 -0.51565 -0.50711 -0.50493 -0.49156 Alpha occ. eigenvalues -- -0.48680 -0.48445 -0.48007 -0.47373 -0.46660 Alpha occ. eigenvalues -- -0.46567 -0.46422 -0.46291 -0.46004 -0.45794 Alpha occ. eigenvalues -- -0.45752 -0.45550 -0.45294 -0.45063 -0.44542 Alpha occ. eigenvalues -- -0.43715 -0.43423 -0.43325 -0.43030 -0.43000 Alpha occ. eigenvalues -- -0.42255 -0.41639 -0.41213 -0.40796 -0.40675 Alpha occ. eigenvalues -- -0.39895 -0.39157 -0.38929 -0.38830 -0.38418 Alpha occ. eigenvalues -- -0.37970 -0.37255 -0.37158 -0.36929 -0.36754 Alpha occ. eigenvalues -- -0.36231 -0.36052 -0.35846 -0.35724 -0.35492 Alpha occ. eigenvalues -- -0.35290 -0.35045 -0.34991 -0.34706 -0.34619 Alpha occ. eigenvalues -- -0.34188 -0.33966 -0.33668 -0.33433 -0.33342 Alpha occ. eigenvalues -- -0.32948 -0.32722 -0.32410 -0.32287 -0.31444 Alpha occ. eigenvalues -- -0.30891 -0.30310 -0.30177 -0.29977 -0.29301 Alpha occ. eigenvalues -- -0.28698 -0.28220 -0.27337 -0.27023 -0.26959 Alpha occ. eigenvalues -- -0.26672 -0.25610 -0.25199 -0.24893 -0.24771 Alpha occ. eigenvalues -- -0.24642 -0.24383 -0.24013 -0.21666 -0.21248 Alpha occ. eigenvalues -- -0.18881 -0.16100 -0.15510 -0.08125 Alpha virt. eigenvalues -- -0.02358 -0.02065 -0.01273 -0.00134 0.00015 Alpha virt. eigenvalues -- 0.00764 0.01174 0.01530 0.01961 0.02174 Alpha virt. eigenvalues -- 0.02771 0.03612 0.03850 0.04158 0.05041 Alpha virt. eigenvalues -- 0.05318 0.06155 0.06565 0.07024 0.07277 Alpha virt. eigenvalues -- 0.07464 0.07603 0.07802 0.08206 0.08398 Alpha virt. eigenvalues -- 0.08626 0.09507 0.09838 0.09911 0.10053 Alpha virt. eigenvalues -- 0.10378 0.10516 0.10879 0.11493 0.11782 Alpha virt. eigenvalues -- 0.11898 0.12326 0.12608 0.12835 0.13297 Alpha virt. eigenvalues -- 0.13577 0.13774 0.14288 0.15157 0.15285 Alpha virt. eigenvalues -- 0.15439 0.16007 0.16167 0.16480 0.16713 Alpha virt. eigenvalues -- 0.17084 0.17365 0.17974 0.18311 0.18665 Alpha virt. eigenvalues -- 0.19113 0.19266 0.19514 0.19689 0.19914 Alpha virt. eigenvalues -- 0.20015 0.20204 0.20427 0.20825 0.21027 Alpha virt. eigenvalues -- 0.21385 0.21407 0.21809 0.21972 0.22501 Alpha virt. eigenvalues -- 0.22657 0.23439 0.23665 0.24433 0.24470 Alpha virt. eigenvalues -- 0.24782 0.25511 0.26258 0.26493 0.26824 Alpha virt. eigenvalues -- 0.27449 0.27662 0.28025 0.28684 0.28992 Alpha virt. eigenvalues -- 0.29611 0.30041 0.30114 0.30797 0.30808 Alpha virt. eigenvalues -- 0.31490 0.31753 0.32184 0.32349 0.32487 Alpha virt. eigenvalues -- 0.32823 0.33394 0.33562 0.33740 0.34229 Alpha virt. eigenvalues -- 0.34500 0.34748 0.35491 0.35507 0.35633 Alpha virt. eigenvalues -- 0.36106 0.36190 0.36402 0.36750 0.37028 Alpha virt. eigenvalues -- 0.37382 0.37644 0.38017 0.38181 0.38322 Alpha virt. eigenvalues -- 0.38872 0.38915 0.39365 0.39843 0.39992 Alpha virt. eigenvalues -- 0.40159 0.40589 0.40921 0.41025 0.41413 Alpha virt. eigenvalues -- 0.41623 0.41876 0.42266 0.42463 0.42641 Alpha virt. eigenvalues -- 0.42828 0.43426 0.43635 0.44077 0.44342 Alpha virt. eigenvalues -- 0.44899 0.45294 0.45591 0.45879 0.46162 Alpha virt. eigenvalues -- 0.46445 0.46719 0.47318 0.47660 0.48074 Alpha virt. eigenvalues -- 0.48355 0.48868 0.49160 0.49447 0.49654 Alpha virt. eigenvalues -- 0.49986 0.50050 0.50257 0.50693 0.50901 Alpha virt. eigenvalues -- 0.51300 0.51546 0.51916 0.52130 0.52465 Alpha virt. eigenvalues -- 0.52723 0.53004 0.53226 0.53535 0.53561 Alpha virt. eigenvalues -- 0.53816 0.54188 0.55025 0.55228 0.55380 Alpha virt. eigenvalues -- 0.55952 0.56152 0.56322 0.56764 0.56930 Alpha virt. eigenvalues -- 0.57255 0.57369 0.57612 0.58040 0.58207 Alpha virt. eigenvalues -- 0.58479 0.58647 0.58952 0.59336 0.59475 Alpha virt. eigenvalues -- 0.59563 0.59901 0.60002 0.60174 0.60200 Alpha virt. eigenvalues -- 0.60471 0.60824 0.60963 0.61187 0.61296 Alpha virt. eigenvalues -- 0.61549 0.61721 0.62064 0.62116 0.62379 Alpha virt. eigenvalues -- 0.62498 0.62719 0.62941 0.63466 0.63585 Alpha virt. eigenvalues -- 0.63859 0.64154 0.64393 0.64560 0.64650 Alpha virt. eigenvalues -- 0.64750 0.65048 0.65368 0.65474 0.66134 Alpha virt. eigenvalues -- 0.66329 0.66426 0.66533 0.66836 0.67142 Alpha virt. eigenvalues -- 0.67396 0.67932 0.68073 0.68360 0.68609 Alpha virt. eigenvalues -- 0.69072 0.69241 0.69369 0.69848 0.70238 Alpha virt. eigenvalues -- 0.70376 0.70993 0.71616 0.72041 0.72413 Alpha virt. eigenvalues -- 0.72664 0.73141 0.73541 0.73699 0.74221 Alpha virt. eigenvalues -- 0.74581 0.74771 0.75587 0.75880 0.76140 Alpha virt. eigenvalues -- 0.76485 0.76876 0.77910 0.78256 0.78697 Alpha virt. eigenvalues -- 0.79050 0.79140 0.79914 0.80383 0.80847 Alpha virt. eigenvalues -- 0.81216 0.81351 0.82109 0.82348 0.82829 Alpha virt. eigenvalues -- 0.83523 0.83787 0.84426 0.84598 0.85357 Alpha virt. eigenvalues -- 0.85613 0.86208 0.86654 0.87031 0.87323 Alpha virt. eigenvalues -- 0.87896 0.88456 0.89058 0.89525 0.89648 Alpha virt. eigenvalues -- 0.89901 0.90536 0.90913 0.91063 0.91586 Alpha virt. eigenvalues -- 0.91893 0.92309 0.92566 0.93030 0.93489 Alpha virt. eigenvalues -- 0.94060 0.94591 0.95081 0.95316 0.95412 Alpha virt. eigenvalues -- 0.96920 0.97293 0.97914 0.98389 0.99250 Alpha virt. eigenvalues -- 0.99506 1.00365 1.00707 1.01351 1.01794 Alpha virt. eigenvalues -- 1.01842 1.02527 1.02903 1.03289 1.03875 Alpha virt. eigenvalues -- 1.04469 1.04698 1.05208 1.05552 1.06005 Alpha virt. eigenvalues -- 1.06388 1.07085 1.07912 1.08330 1.08793 Alpha virt. eigenvalues -- 1.09138 1.09612 1.09959 1.10527 1.11231 Alpha virt. eigenvalues -- 1.11733 1.12220 1.12786 1.13508 1.14032 Alpha virt. eigenvalues -- 1.14522 1.14855 1.15247 1.15453 1.15850 Alpha virt. eigenvalues -- 1.16290 1.16651 1.17502 1.18278 1.18978 Alpha virt. eigenvalues -- 1.20438 1.20723 1.20834 1.21555 1.22233 Alpha virt. eigenvalues -- 1.22683 1.23098 1.23460 1.23847 1.24603 Alpha virt. eigenvalues -- 1.25380 1.25704 1.26146 1.26726 1.27190 Alpha virt. eigenvalues -- 1.27381 1.27913 1.28313 1.28736 1.29195 Alpha virt. eigenvalues -- 1.29791 1.30397 1.30444 1.31514 1.31780 Alpha virt. eigenvalues -- 1.31953 1.32939 1.33433 1.33836 1.34250 Alpha virt. eigenvalues -- 1.34639 1.35180 1.35566 1.35754 1.35924 Alpha virt. eigenvalues -- 1.37120 1.37589 1.38165 1.38664 1.38881 Alpha virt. eigenvalues -- 1.39334 1.40074 1.40645 1.41100 1.41333 Alpha virt. eigenvalues -- 1.42333 1.42776 1.43055 1.43663 1.44076 Alpha virt. eigenvalues -- 1.44833 1.45205 1.45490 1.46456 1.46652 Alpha virt. eigenvalues -- 1.46824 1.47257 1.47739 1.48362 1.48691 Alpha virt. eigenvalues -- 1.48941 1.49278 1.49581 1.49785 1.50110 Alpha virt. eigenvalues -- 1.50498 1.51132 1.51513 1.51840 1.52279 Alpha virt. eigenvalues -- 1.52665 1.52837 1.53040 1.53721 1.53935 Alpha virt. eigenvalues -- 1.54511 1.54572 1.54970 1.55131 1.55605 Alpha virt. eigenvalues -- 1.55899 1.56681 1.56748 1.57292 1.57744 Alpha virt. eigenvalues -- 1.57898 1.58110 1.58346 1.58745 1.59234 Alpha virt. eigenvalues -- 1.59350 1.59517 1.60023 1.60282 1.60455 Alpha virt. eigenvalues -- 1.60887 1.61186 1.61462 1.61788 1.62013 Alpha virt. eigenvalues -- 1.62184 1.62773 1.63084 1.63496 1.63864 Alpha virt. eigenvalues -- 1.64133 1.64510 1.64863 1.65031 1.65392 Alpha virt. eigenvalues -- 1.65674 1.66835 1.67103 1.67817 1.68065 Alpha virt. eigenvalues -- 1.68124 1.68348 1.68636 1.68778 1.69062 Alpha virt. eigenvalues -- 1.69118 1.69784 1.70339 1.70751 1.70994 Alpha virt. eigenvalues -- 1.71111 1.71457 1.72104 1.72181 1.72521 Alpha virt. eigenvalues -- 1.72750 1.73047 1.73528 1.73948 1.74200 Alpha virt. eigenvalues -- 1.74582 1.74774 1.75133 1.75412 1.75464 Alpha virt. eigenvalues -- 1.76065 1.76305 1.76757 1.77381 1.77495 Alpha virt. eigenvalues -- 1.77784 1.78626 1.79052 1.79302 1.79715 Alpha virt. eigenvalues -- 1.79900 1.80186 1.80346 1.80954 1.81366 Alpha virt. eigenvalues -- 1.81908 1.81937 1.82315 1.82741 1.83103 Alpha virt. eigenvalues -- 1.83708 1.84084 1.84242 1.84599 1.85263 Alpha virt. eigenvalues -- 1.85623 1.85756 1.86331 1.86498 1.86881 Alpha virt. eigenvalues -- 1.87195 1.87700 1.88150 1.88401 1.88641 Alpha virt. eigenvalues -- 1.88873 1.89472 1.90259 1.90374 1.91220 Alpha virt. eigenvalues -- 1.91447 1.92173 1.92976 1.93372 1.93824 Alpha virt. eigenvalues -- 1.94293 1.95002 1.95281 1.95708 1.96880 Alpha virt. eigenvalues -- 1.97187 1.97223 1.97921 1.98355 1.98473 Alpha virt. eigenvalues -- 1.98843 2.00129 2.00621 2.01658 2.02253 Alpha virt. eigenvalues -- 2.02793 2.03096 2.03656 2.04614 2.05159 Alpha virt. eigenvalues -- 2.05655 2.05832 2.06294 2.06482 2.06889 Alpha virt. eigenvalues -- 2.07693 2.08345 2.08585 2.08854 2.09457 Alpha virt. eigenvalues -- 2.10174 2.10503 2.11044 2.11384 2.12000 Alpha virt. eigenvalues -- 2.12455 2.13535 2.13707 2.14198 2.14870 Alpha virt. eigenvalues -- 2.15268 2.15772 2.16267 2.16474 2.17399 Alpha virt. eigenvalues -- 2.17488 2.18052 2.18435 2.19277 2.19857 Alpha virt. eigenvalues -- 2.20400 2.21247 2.21510 2.21699 2.22390 Alpha virt. eigenvalues -- 2.23320 2.24117 2.24479 2.24750 2.25166 Alpha virt. eigenvalues -- 2.25543 2.26682 2.26838 2.27278 2.27750 Alpha virt. eigenvalues -- 2.28193 2.28944 2.29604 2.30228 2.30513 Alpha virt. eigenvalues -- 2.31339 2.31758 2.32535 2.33258 2.34011 Alpha virt. eigenvalues -- 2.34977 2.35635 2.36134 2.36987 2.37214 Alpha virt. eigenvalues -- 2.37497 2.37640 2.38329 2.38654 2.39172 Alpha virt. eigenvalues -- 2.39707 2.39999 2.40901 2.41330 2.42269 Alpha virt. eigenvalues -- 2.42452 2.43832 2.44237 2.44721 2.45872 Alpha virt. eigenvalues -- 2.46757 2.46846 2.47126 2.47235 2.47566 Alpha virt. eigenvalues -- 2.48427 2.48921 2.49692 2.50320 2.50789 Alpha virt. eigenvalues -- 2.51875 2.52235 2.52560 2.53237 2.53463 Alpha virt. eigenvalues -- 2.53621 2.53900 2.54625 2.54975 2.55347 Alpha virt. eigenvalues -- 2.55607 2.56182 2.57002 2.57498 2.58058 Alpha virt. eigenvalues -- 2.58475 2.58827 2.59152 2.59700 2.59935 Alpha virt. eigenvalues -- 2.60254 2.60863 2.61000 2.61459 2.61755 Alpha virt. eigenvalues -- 2.62497 2.62963 2.63507 2.63827 2.64175 Alpha virt. eigenvalues -- 2.64286 2.64354 2.65069 2.65390 2.65819 Alpha virt. eigenvalues -- 2.65947 2.66184 2.67002 2.67351 2.67867 Alpha virt. eigenvalues -- 2.68131 2.68467 2.68910 2.69015 2.69263 Alpha virt. eigenvalues -- 2.70449 2.70535 2.70918 2.71111 2.72545 Alpha virt. eigenvalues -- 2.72750 2.72894 2.73488 2.73601 2.73917 Alpha virt. eigenvalues -- 2.75102 2.75246 2.75284 2.75832 2.76223 Alpha virt. eigenvalues -- 2.76419 2.76715 2.76939 2.77769 2.78407 Alpha virt. eigenvalues -- 2.79018 2.79475 2.79896 2.80412 2.80987 Alpha virt. eigenvalues -- 2.81624 2.82323 2.82477 2.82960 2.83706 Alpha virt. eigenvalues -- 2.84040 2.84783 2.85043 2.85590 2.86180 Alpha virt. eigenvalues -- 2.86541 2.86930 2.87202 2.87381 2.87680 Alpha virt. eigenvalues -- 2.88164 2.88463 2.88880 2.89440 2.89780 Alpha virt. eigenvalues -- 2.90485 2.91263 2.91567 2.91617 2.91902 Alpha virt. eigenvalues -- 2.92724 2.93134 2.93724 2.93925 2.94371 Alpha virt. eigenvalues -- 2.94716 2.95053 2.95102 2.95376 2.96219 Alpha virt. eigenvalues -- 2.96980 2.97192 2.97256 2.97384 2.98883 Alpha virt. eigenvalues -- 2.99490 3.00111 3.01371 3.01754 3.02297 Alpha virt. eigenvalues -- 3.03478 3.04054 3.04364 3.05339 3.06320 Alpha virt. eigenvalues -- 3.07602 3.07719 3.08702 3.09315 3.10213 Alpha virt. eigenvalues -- 3.11022 3.12103 3.12709 3.14256 3.15099 Alpha virt. eigenvalues -- 3.16376 3.16967 3.17173 3.18787 3.20868 Alpha virt. eigenvalues -- 3.21214 3.21704 3.22153 3.22282 3.22465 Alpha virt. eigenvalues -- 3.24266 3.25438 3.25656 3.25819 3.26458 Alpha virt. eigenvalues -- 3.26736 3.27565 3.28237 3.29465 3.29788 Alpha virt. eigenvalues -- 3.32325 3.32450 3.33209 3.34221 3.34820 Alpha virt. eigenvalues -- 3.35217 3.35732 3.36376 3.38221 3.38538 Alpha virt. eigenvalues -- 3.39583 3.40236 3.40473 3.41121 3.42320 Alpha virt. eigenvalues -- 3.43339 3.44311 3.44759 3.47623 3.48243 Alpha virt. eigenvalues -- 3.50438 3.51036 3.53024 3.53362 3.55803 Alpha virt. eigenvalues -- 3.57487 3.58316 3.59036 3.59605 3.62293 Alpha virt. eigenvalues -- 3.63828 3.65218 3.65492 3.66132 3.67447 Alpha virt. eigenvalues -- 3.68155 3.70164 3.71170 3.71528 3.72750 Alpha virt. eigenvalues -- 3.74903 3.75041 3.78174 3.79454 3.80143 Alpha virt. eigenvalues -- 3.81240 3.81405 3.81884 3.82783 3.82958 Alpha virt. eigenvalues -- 3.83982 3.85002 3.87312 3.88711 3.88877 Alpha virt. eigenvalues -- 3.90581 3.90754 3.91236 3.91883 3.92755 Alpha virt. eigenvalues -- 3.94435 3.94629 3.95425 3.96421 3.97316 Alpha virt. eigenvalues -- 3.99753 4.00197 4.00948 4.02486 4.02803 Alpha virt. eigenvalues -- 4.04362 4.05384 4.06212 4.08150 4.08658 Alpha virt. eigenvalues -- 4.09574 4.15097 4.17021 4.19846 4.20295 Alpha virt. eigenvalues -- 4.23178 4.24605 4.26114 4.27914 4.28538 Alpha virt. eigenvalues -- 4.29248 4.31027 4.32689 4.33359 4.34339 Alpha virt. eigenvalues -- 4.43607 4.46453 4.47156 4.52407 4.61371 Alpha virt. eigenvalues -- 4.62665 4.68699 4.71349 4.73108 4.75634 Alpha virt. eigenvalues -- 4.75964 4.78444 4.81651 4.83753 4.87385 Alpha virt. eigenvalues -- 4.88740 4.91582 4.93709 4.95507 4.96851 Alpha virt. eigenvalues -- 4.97626 4.99123 5.01042 5.03884 5.09288 Alpha virt. eigenvalues -- 5.11229 5.11572 5.13035 5.16069 5.25175 Alpha virt. eigenvalues -- 5.26384 5.28088 5.36594 5.51606 5.53401 Alpha virt. eigenvalues -- 5.66953 5.69641 5.78070 5.81465 6.24603 Alpha virt. eigenvalues -- 6.28256 6.44613 6.70880 6.96170 8.01168 Alpha virt. eigenvalues -- 8.25294 8.46053 8.47970 17.48445 17.53238 Alpha virt. eigenvalues -- 17.69241 23.73704 23.73893 23.76288 23.76834 Alpha virt. eigenvalues -- 23.77184 23.77625 23.77924 23.78209 23.80912 Alpha virt. eigenvalues -- 23.82020 23.82824 23.84478 23.86949 23.87450 Alpha virt. eigenvalues -- 23.89375 23.89532 23.89820 23.90194 23.90339 Alpha virt. eigenvalues -- 23.90681 23.90947 23.91183 23.91857 23.92664 Alpha virt. eigenvalues -- 23.93117 23.96986 23.98719 23.99857 24.16131 Alpha virt. eigenvalues -- 24.17231 24.19956 24.20630 28.31094 33.92864 Alpha virt. eigenvalues -- 34.09794 34.11494 35.48541 35.56157 35.57495 Alpha virt. eigenvalues -- 35.60967 35.65634 35.66541 35.66720 35.69736 Alpha virt. eigenvalues -- 35.72000 49.83234 49.87487 49.98819 50.00409 Alpha virt. eigenvalues -- 50.01159 50.03683 153.93572 189.19244 804.68072 Beta occ. eigenvalues -- -277.48419 -88.75546 -32.79850 -28.45996 -28.45724 Beta occ. eigenvalues -- -28.45637 -19.18802 -19.13887 -19.12596 -19.08657 Beta occ. eigenvalues -- -19.08572 -19.07991 -14.38836 -14.34787 -14.33066 Beta occ. eigenvalues -- -14.32726 -14.31892 -14.29176 -14.29164 -14.27960 Beta occ. eigenvalues -- -14.27799 -10.32409 -10.28165 -10.27606 -10.26796 Beta occ. eigenvalues -- -10.25075 -10.24190 -10.21907 -10.21302 -10.21008 Beta occ. eigenvalues -- -10.19678 -10.18700 -10.18354 -10.18328 -10.18057 Beta occ. eigenvalues -- -10.17687 -10.17424 -10.16941 -10.16900 -10.16407 Beta occ. eigenvalues -- -10.16277 -10.16063 -10.15687 -10.15536 -10.15392 Beta occ. eigenvalues -- -10.15280 -10.14915 -10.14684 -10.14563 -10.14384 Beta occ. eigenvalues -- -10.12584 -10.12022 -10.11909 -7.84228 -5.80630 Beta occ. eigenvalues -- -5.80221 -5.79627 -3.69641 -2.38219 -2.37653 Beta occ. eigenvalues -- -2.37479 -1.12879 -1.08653 -1.04846 -1.04316 Beta occ. eigenvalues -- -1.03969 -1.03715 -1.00418 -0.93839 -0.93593 Beta occ. eigenvalues -- -0.92319 -0.91971 -0.91794 -0.90906 -0.90662 Beta occ. eigenvalues -- -0.89527 -0.78623 -0.77903 -0.76625 -0.76542 Beta occ. eigenvalues -- -0.75528 -0.75272 -0.74908 -0.74487 -0.74200 Beta occ. eigenvalues -- -0.74037 -0.73062 -0.71462 -0.68372 -0.67717 Beta occ. eigenvalues -- -0.67670 -0.64679 -0.63975 -0.63509 -0.62153 Beta occ. eigenvalues -- -0.61293 -0.61168 -0.60360 -0.59911 -0.58313 Beta occ. eigenvalues -- -0.58206 -0.56576 -0.56183 -0.56027 -0.55885 Beta occ. eigenvalues -- -0.54882 -0.54844 -0.53262 -0.52575 -0.52336 Beta occ. eigenvalues -- -0.52003 -0.51564 -0.50573 -0.50487 -0.49148 Beta occ. eigenvalues -- -0.48565 -0.48445 -0.47881 -0.47257 -0.46603 Beta occ. eigenvalues -- -0.46495 -0.46272 -0.46265 -0.45910 -0.45750 Beta occ. eigenvalues -- -0.45737 -0.45451 -0.45099 -0.44851 -0.44534 Beta occ. eigenvalues -- -0.43683 -0.43412 -0.43231 -0.43012 -0.42887 Beta occ. eigenvalues -- -0.42208 -0.41621 -0.41203 -0.40755 -0.40641 Beta occ. eigenvalues -- -0.39883 -0.39070 -0.38829 -0.38816 -0.38401 Beta occ. eigenvalues -- -0.37781 -0.37082 -0.37007 -0.36800 -0.36663 Beta occ. eigenvalues -- -0.36195 -0.35855 -0.35714 -0.35591 -0.35266 Beta occ. eigenvalues -- -0.35106 -0.35020 -0.34850 -0.34504 -0.34459 Beta occ. eigenvalues -- -0.34095 -0.33804 -0.33644 -0.33323 -0.33233 Beta occ. eigenvalues -- -0.32825 -0.32558 -0.32208 -0.32004 -0.31386 Beta occ. eigenvalues -- -0.30806 -0.30299 -0.30005 -0.29957 -0.29288 Beta occ. eigenvalues -- -0.28607 -0.28052 -0.27078 -0.26919 -0.26668 Beta occ. eigenvalues -- -0.26527 -0.25518 -0.25046 -0.24853 -0.24596 Beta occ. eigenvalues -- -0.24309 -0.24119 -0.23899 -0.21417 -0.20862 Beta occ. eigenvalues -- -0.17684 -0.15892 -0.15478 Beta virt. eigenvalues -- -0.02610 -0.02136 -0.01962 -0.00239 -0.00123 Beta virt. eigenvalues -- 0.00496 0.01177 0.01262 0.01534 0.01968 Beta virt. eigenvalues -- 0.02192 0.03613 0.03813 0.04156 0.04214 Beta virt. eigenvalues -- 0.05069 0.05352 0.06200 0.06603 0.07068 Beta virt. eigenvalues -- 0.07325 0.07495 0.07755 0.07926 0.08255 Beta virt. eigenvalues -- 0.08750 0.09096 0.09550 0.09913 0.10023 Beta virt. eigenvalues -- 0.10099 0.10414 0.10529 0.11030 0.11548 Beta virt. eigenvalues -- 0.11868 0.11965 0.12372 0.12660 0.12846 Beta virt. eigenvalues -- 0.13331 0.13638 0.13979 0.14361 0.15230 Beta virt. eigenvalues -- 0.15426 0.15525 0.16072 0.16222 0.16520 Beta virt. eigenvalues -- 0.16784 0.17155 0.17397 0.18081 0.18424 Beta virt. eigenvalues -- 0.18708 0.19166 0.19356 0.19578 0.19758 Beta virt. eigenvalues -- 0.19969 0.20091 0.20275 0.20584 0.20904 Beta virt. eigenvalues -- 0.21134 0.21537 0.21569 0.21953 0.22005 Beta virt. eigenvalues -- 0.22612 0.22733 0.23478 0.23685 0.24486 Beta virt. eigenvalues -- 0.24500 0.24860 0.25682 0.26337 0.26563 Beta virt. eigenvalues -- 0.26867 0.27525 0.27728 0.28082 0.28719 Beta virt. eigenvalues -- 0.29021 0.29651 0.30142 0.30162 0.30838 Beta virt. eigenvalues -- 0.30970 0.31554 0.31839 0.32238 0.32403 Beta virt. eigenvalues -- 0.32590 0.32872 0.33433 0.33616 0.33832 Beta virt. eigenvalues -- 0.34260 0.34554 0.34874 0.35586 0.35613 Beta virt. eigenvalues -- 0.35734 0.36191 0.36222 0.36436 0.36808 Beta virt. eigenvalues -- 0.37119 0.37453 0.37804 0.38123 0.38245 Beta virt. eigenvalues -- 0.38401 0.38960 0.39031 0.39428 0.39964 Beta virt. eigenvalues -- 0.40051 0.40241 0.40635 0.40987 0.41078 Beta virt. eigenvalues -- 0.41474 0.41688 0.42025 0.42368 0.42544 Beta virt. eigenvalues -- 0.42771 0.42927 0.43541 0.43690 0.44168 Beta virt. eigenvalues -- 0.44427 0.45032 0.45373 0.45643 0.46006 Beta virt. eigenvalues -- 0.46234 0.46518 0.46746 0.47431 0.47718 Beta virt. eigenvalues -- 0.48155 0.48410 0.48941 0.49233 0.49494 Beta virt. eigenvalues -- 0.49725 0.50071 0.50147 0.50392 0.50787 Beta virt. eigenvalues -- 0.51044 0.51401 0.51639 0.51991 0.52191 Beta virt. eigenvalues -- 0.52502 0.52744 0.53063 0.53368 0.53608 Beta virt. eigenvalues -- 0.53657 0.53934 0.54272 0.55097 0.55288 Beta virt. eigenvalues -- 0.55453 0.56014 0.56184 0.56450 0.56865 Beta virt. eigenvalues -- 0.56987 0.57276 0.57490 0.57658 0.58069 Beta virt. eigenvalues -- 0.58241 0.58590 0.58753 0.59031 0.59439 Beta virt. eigenvalues -- 0.59556 0.59639 0.59962 0.60078 0.60226 Beta virt. eigenvalues -- 0.60280 0.60534 0.60868 0.60988 0.61290 Beta virt. eigenvalues -- 0.61463 0.61603 0.61797 0.62129 0.62171 Beta virt. eigenvalues -- 0.62427 0.62552 0.62792 0.63051 0.63518 Beta virt. eigenvalues -- 0.63646 0.63906 0.64192 0.64452 0.64596 Beta virt. eigenvalues -- 0.64775 0.64783 0.65093 0.65467 0.65544 Beta virt. eigenvalues -- 0.66218 0.66431 0.66467 0.66610 0.66986 Beta virt. eigenvalues -- 0.67186 0.67452 0.68004 0.68120 0.68492 Beta virt. eigenvalues -- 0.68716 0.69159 0.69271 0.69452 0.70017 Beta virt. eigenvalues -- 0.70449 0.70481 0.71039 0.71697 0.72100 Beta virt. eigenvalues -- 0.72488 0.72747 0.73182 0.73670 0.73776 Beta virt. eigenvalues -- 0.74265 0.74699 0.74843 0.75688 0.75951 Beta virt. eigenvalues -- 0.76212 0.76597 0.76932 0.77970 0.78302 Beta virt. eigenvalues -- 0.78767 0.79101 0.79202 0.79979 0.80434 Beta virt. eigenvalues -- 0.80932 0.81281 0.81416 0.82164 0.82415 Beta virt. eigenvalues -- 0.82893 0.83591 0.83841 0.84489 0.84739 Beta virt. eigenvalues -- 0.85408 0.85730 0.86392 0.86770 0.87090 Beta virt. eigenvalues -- 0.87447 0.87967 0.88538 0.89141 0.89579 Beta virt. eigenvalues -- 0.89708 0.89937 0.90565 0.90969 0.91160 Beta virt. eigenvalues -- 0.91704 0.92014 0.92393 0.92710 0.93109 Beta virt. eigenvalues -- 0.93562 0.94121 0.94679 0.95127 0.95418 Beta virt. eigenvalues -- 0.95489 0.96989 0.97334 0.97955 0.98432 Beta virt. eigenvalues -- 0.99306 0.99549 1.00534 1.00767 1.01391 Beta virt. eigenvalues -- 1.01889 1.01911 1.02592 1.02988 1.03322 Beta virt. eigenvalues -- 1.04067 1.04549 1.04756 1.05248 1.05602 Beta virt. eigenvalues -- 1.06067 1.06481 1.07143 1.07950 1.08405 Beta virt. eigenvalues -- 1.08834 1.09236 1.09657 1.10044 1.10603 Beta virt. eigenvalues -- 1.11313 1.11818 1.12287 1.12847 1.13633 Beta virt. eigenvalues -- 1.14067 1.14563 1.14933 1.15289 1.15515 Beta virt. eigenvalues -- 1.15909 1.16447 1.16821 1.17583 1.18335 Beta virt. eigenvalues -- 1.19117 1.20519 1.20843 1.20951 1.21658 Beta virt. eigenvalues -- 1.22263 1.22830 1.23114 1.23593 1.23967 Beta virt. eigenvalues -- 1.24736 1.25501 1.25739 1.26237 1.26786 Beta virt. eigenvalues -- 1.27275 1.27480 1.27943 1.28407 1.28814 Beta virt. eigenvalues -- 1.29302 1.29813 1.30440 1.30508 1.31546 Beta virt. eigenvalues -- 1.31865 1.32042 1.33015 1.33541 1.33900 Beta virt. eigenvalues -- 1.34322 1.34742 1.35266 1.35617 1.35806 Beta virt. eigenvalues -- 1.35980 1.37126 1.37687 1.38299 1.38752 Beta virt. eigenvalues -- 1.38936 1.39385 1.40100 1.40698 1.41153 Beta virt. eigenvalues -- 1.41397 1.42425 1.42916 1.43229 1.43729 Beta virt. eigenvalues -- 1.44144 1.44899 1.45365 1.45556 1.46544 Beta virt. eigenvalues -- 1.46755 1.46908 1.47380 1.47808 1.48522 Beta virt. eigenvalues -- 1.48797 1.49003 1.49377 1.49632 1.49819 Beta virt. eigenvalues -- 1.50273 1.50714 1.51241 1.51583 1.51975 Beta virt. eigenvalues -- 1.52346 1.52862 1.52922 1.53112 1.53812 Beta virt. eigenvalues -- 1.53991 1.54561 1.54672 1.55050 1.55219 Beta virt. eigenvalues -- 1.55654 1.55982 1.56717 1.56770 1.57335 Beta virt. eigenvalues -- 1.57866 1.57944 1.58190 1.58406 1.58792 Beta virt. eigenvalues -- 1.59294 1.59384 1.59571 1.60077 1.60362 Beta virt. eigenvalues -- 1.60522 1.60922 1.61209 1.61525 1.61957 Beta virt. eigenvalues -- 1.62143 1.62265 1.62799 1.63160 1.63593 Beta virt. eigenvalues -- 1.63973 1.64197 1.64561 1.64947 1.65059 Beta virt. eigenvalues -- 1.65482 1.65713 1.66879 1.67217 1.67906 Beta virt. eigenvalues -- 1.68137 1.68222 1.68409 1.68682 1.68834 Beta virt. eigenvalues -- 1.69127 1.69206 1.69834 1.70421 1.70837 Beta virt. eigenvalues -- 1.71059 1.71227 1.71528 1.72161 1.72220 Beta virt. eigenvalues -- 1.72576 1.72805 1.73169 1.73612 1.73996 Beta virt. eigenvalues -- 1.74215 1.74688 1.74911 1.75169 1.75503 Beta virt. eigenvalues -- 1.75556 1.76108 1.76446 1.76874 1.77408 Beta virt. eigenvalues -- 1.77551 1.77811 1.78731 1.79090 1.79412 Beta virt. eigenvalues -- 1.79819 1.79995 1.80276 1.80428 1.81072 Beta virt. eigenvalues -- 1.81415 1.81960 1.82090 1.82398 1.82839 Beta virt. eigenvalues -- 1.83180 1.83767 1.84160 1.84336 1.84761 Beta virt. eigenvalues -- 1.85376 1.85687 1.85915 1.86385 1.86533 Beta virt. eigenvalues -- 1.86949 1.87266 1.87720 1.88209 1.88463 Beta virt. eigenvalues -- 1.88708 1.88947 1.89501 1.90299 1.90496 Beta virt. eigenvalues -- 1.91317 1.91589 1.92265 1.93061 1.93613 Beta virt. eigenvalues -- 1.93870 1.94482 1.95057 1.95421 1.95732 Beta virt. eigenvalues -- 1.97054 1.97227 1.97254 1.98013 1.98425 Beta virt. eigenvalues -- 1.98547 1.98905 2.00265 2.00716 2.01896 Beta virt. eigenvalues -- 2.02303 2.02905 2.03163 2.03808 2.04868 Beta virt. eigenvalues -- 2.05287 2.05683 2.05940 2.06473 2.06605 Beta virt. eigenvalues -- 2.06955 2.07853 2.08397 2.08659 2.09063 Beta virt. eigenvalues -- 2.09512 2.10301 2.10594 2.11100 2.11477 Beta virt. eigenvalues -- 2.12052 2.12582 2.13591 2.13818 2.14215 Beta virt. eigenvalues -- 2.14903 2.15468 2.15860 2.16304 2.16576 Beta virt. eigenvalues -- 2.17467 2.17622 2.18167 2.18508 2.19358 Beta virt. eigenvalues -- 2.19950 2.20510 2.21339 2.21547 2.21743 Beta virt. eigenvalues -- 2.22482 2.23421 2.24200 2.24568 2.24798 Beta virt. eigenvalues -- 2.25237 2.25601 2.26815 2.26948 2.27339 Beta virt. eigenvalues -- 2.27823 2.28296 2.29041 2.29760 2.30318 Beta virt. eigenvalues -- 2.30582 2.31383 2.31839 2.32563 2.33314 Beta virt. eigenvalues -- 2.34030 2.35028 2.35676 2.36194 2.36996 Beta virt. eigenvalues -- 2.37244 2.37558 2.37703 2.38407 2.38716 Beta virt. eigenvalues -- 2.39297 2.39788 2.40103 2.40984 2.41401 Beta virt. eigenvalues -- 2.42335 2.42550 2.43953 2.44259 2.44908 Beta virt. eigenvalues -- 2.45982 2.46810 2.46866 2.47167 2.47286 Beta virt. eigenvalues -- 2.47601 2.48566 2.48979 2.49816 2.50412 Beta virt. eigenvalues -- 2.50824 2.51967 2.52292 2.52616 2.53310 Beta virt. eigenvalues -- 2.53559 2.53666 2.53993 2.54724 2.55044 Beta virt. eigenvalues -- 2.55436 2.55767 2.56264 2.57054 2.57559 Beta virt. eigenvalues -- 2.58207 2.58573 2.58842 2.59222 2.59773 Beta virt. eigenvalues -- 2.60042 2.60286 2.60970 2.61064 2.61656 Beta virt. eigenvalues -- 2.61804 2.62555 2.63025 2.63620 2.63893 Beta virt. eigenvalues -- 2.64230 2.64336 2.64427 2.65152 2.65425 Beta virt. eigenvalues -- 2.65842 2.66019 2.66239 2.67088 2.67384 Beta virt. eigenvalues -- 2.67957 2.68199 2.68550 2.68994 2.69058 Beta virt. eigenvalues -- 2.69312 2.70479 2.70671 2.70969 2.71221 Beta virt. eigenvalues -- 2.72662 2.72763 2.72967 2.73563 2.73689 Beta virt. eigenvalues -- 2.73988 2.75148 2.75306 2.75362 2.75907 Beta virt. eigenvalues -- 2.76309 2.76481 2.76764 2.76957 2.77823 Beta virt. eigenvalues -- 2.78424 2.79091 2.79510 2.79955 2.80516 Beta virt. eigenvalues -- 2.81048 2.81711 2.82377 2.82553 2.83033 Beta virt. eigenvalues -- 2.83755 2.84099 2.84835 2.85175 2.85661 Beta virt. eigenvalues -- 2.86245 2.86636 2.87053 2.87241 2.87478 Beta virt. eigenvalues -- 2.87747 2.88264 2.88618 2.89029 2.89505 Beta virt. eigenvalues -- 2.89863 2.90591 2.91308 2.91657 2.91741 Beta virt. eigenvalues -- 2.91960 2.92909 2.93207 2.93753 2.94069 Beta virt. eigenvalues -- 2.94389 2.94756 2.95138 2.95187 2.95436 Beta virt. eigenvalues -- 2.96406 2.97079 2.97242 2.97345 2.97537 Beta virt. eigenvalues -- 2.99066 2.99590 3.00230 3.01407 3.02412 Beta virt. eigenvalues -- 3.02711 3.03835 3.04308 3.04447 3.05619 Beta virt. eigenvalues -- 3.06561 3.07633 3.07797 3.08750 3.09854 Beta virt. eigenvalues -- 3.10535 3.11049 3.12204 3.12852 3.14294 Beta virt. eigenvalues -- 3.15173 3.16380 3.17078 3.17230 3.18830 Beta virt. eigenvalues -- 3.20947 3.21221 3.21720 3.22270 3.22365 Beta virt. eigenvalues -- 3.22517 3.24338 3.25552 3.25770 3.25898 Beta virt. eigenvalues -- 3.26534 3.26829 3.27707 3.28258 3.29524 Beta virt. eigenvalues -- 3.29820 3.32468 3.32557 3.33215 3.34277 Beta virt. eigenvalues -- 3.34879 3.35225 3.35733 3.36379 3.38228 Beta virt. eigenvalues -- 3.38599 3.39618 3.40256 3.40579 3.41170 Beta virt. eigenvalues -- 3.42370 3.43475 3.44422 3.44773 3.47645 Beta virt. eigenvalues -- 3.48254 3.50440 3.51046 3.53060 3.53499 Beta virt. eigenvalues -- 3.55809 3.57623 3.58334 3.59101 3.59738 Beta virt. eigenvalues -- 3.62394 3.63915 3.65282 3.65505 3.66252 Beta virt. eigenvalues -- 3.67475 3.68263 3.70194 3.71179 3.71554 Beta virt. eigenvalues -- 3.72762 3.74910 3.75048 3.78179 3.79567 Beta virt. eigenvalues -- 3.80194 3.81240 3.81406 3.81885 3.82785 Beta virt. eigenvalues -- 3.82964 3.83985 3.85003 3.87437 3.88737 Beta virt. eigenvalues -- 3.88882 3.90645 3.90821 3.91268 3.91889 Beta virt. eigenvalues -- 3.92941 3.94476 3.94723 3.95560 3.96558 Beta virt. eigenvalues -- 3.97510 3.99799 4.00219 4.01020 4.02409 Beta virt. eigenvalues -- 4.02876 4.04357 4.05440 4.06218 4.08151 Beta virt. eigenvalues -- 4.08659 4.09588 4.15479 4.17199 4.20106 Beta virt. eigenvalues -- 4.20446 4.23316 4.24635 4.26116 4.27946 Beta virt. eigenvalues -- 4.28567 4.29288 4.31170 4.32873 4.33376 Beta virt. eigenvalues -- 4.34463 4.43669 4.46619 4.47301 4.52703 Beta virt. eigenvalues -- 4.61423 4.62807 4.68855 4.71484 4.73108 Beta virt. eigenvalues -- 4.75641 4.76001 4.78444 4.81651 4.83753 Beta virt. eigenvalues -- 4.87385 4.88742 4.91584 4.93905 4.95508 Beta virt. eigenvalues -- 4.96852 4.97628 4.99123 5.01043 5.03884 Beta virt. eigenvalues -- 5.09289 5.11231 5.11573 5.13240 5.16309 Beta virt. eigenvalues -- 5.25178 5.26384 5.28371 5.36594 5.51606 Beta virt. eigenvalues -- 5.53401 5.66953 5.69641 5.78070 5.81465 Beta virt. eigenvalues -- 6.24682 6.28483 6.44707 6.71086 6.96525 Beta virt. eigenvalues -- 8.01165 8.25449 8.46210 8.48211 17.48440 Beta virt. eigenvalues -- 17.53224 17.69227 23.73714 23.73893 23.76294 Beta virt. eigenvalues -- 23.76851 23.77191 23.77689 23.77998 23.78323 Beta virt. eigenvalues -- 23.80918 23.82239 23.82842 23.84477 23.86955 Beta virt. eigenvalues -- 23.87467 23.89375 23.89535 23.89821 23.90196 Beta virt. eigenvalues -- 23.90341 23.90687 23.90959 23.91191 23.91862 Beta virt. eigenvalues -- 23.92666 23.93121 23.97092 23.98845 24.00353 Beta virt. eigenvalues -- 24.16132 24.17237 24.20049 24.20730 28.31283 Beta virt. eigenvalues -- 33.92992 34.09934 34.11699 35.48542 35.56157 Beta virt. eigenvalues -- 35.57495 35.60967 35.65628 35.66637 35.66704 Beta virt. eigenvalues -- 35.69700 35.72186 49.83234 49.87487 49.98819 Beta virt. eigenvalues -- 50.00410 50.01159 50.03683 153.93645 189.19238 Beta virt. eigenvalues -- 804.68086 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.581248 2 Co 1.273835 3 N -0.561838 4 N -0.568063 5 C 0.188896 6 C 0.176334 7 C -0.206643 8 C -0.201880 9 H 0.058541 10 C 0.167050 11 C -0.201049 12 C -0.199572 13 H 0.154559 14 C -0.217924 15 C 0.244048 16 C -0.214684 17 C -0.191705 18 H 0.102015 19 C 0.005017 20 H 0.108290 21 C -0.192734 22 C -0.223160 23 H 0.159616 24 C 0.246548 25 C 0.168764 26 C -0.211309 27 C -0.202656 28 H 0.115490 29 N -0.581111 30 N -0.325858 31 C -0.015635 32 C 0.001900 33 C 0.225961 34 N -0.413508 35 H 0.139864 36 H 0.111042 37 H 0.126591 38 C 0.002442 39 H 0.141448 40 H 0.096684 41 H 0.108255 42 H 0.071421 43 H 0.118456 44 H 0.127979 45 H 0.117486 46 H 0.119252 47 H 0.107750 48 H 0.059785 49 H 0.104234 50 H 0.114121 51 H 0.238087 52 H 0.131463 53 H 0.117513 54 H 0.134997 55 S -0.299819 56 C -0.321687 57 H 0.128737 58 H 0.164320 59 C -0.156457 60 H 0.209919 61 N -0.444964 62 H 0.221853 63 C 0.424979 64 O -0.348255 65 N -0.403325 66 H 0.230570 67 C -0.137730 68 H 0.150217 69 H 0.144239 70 C 0.356492 71 O -0.360916 72 C -0.336952 73 H 0.211506 74 H 0.134188 75 C -0.165749 76 H 0.110758 77 H 0.141210 78 C -0.148282 79 H 0.155630 80 N -0.504151 81 H 0.226186 82 H 0.220318 83 C 0.411854 84 O -0.300437 85 H 0.251564 86 O -0.350828 87 C 0.362295 88 H 0.257621 89 O -0.301359 90 O -0.308700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.581248 2 Co 1.273835 3 N -0.561838 4 N -0.568063 5 C 0.188896 6 C 0.176334 7 C -0.148103 8 C 0.031096 9 H 0.000000 10 C 0.167050 11 C 0.025953 12 C 0.059221 13 H 0.000000 14 C -0.158139 15 C 0.244048 16 C 0.026028 17 C 0.045307 18 H 0.000000 19 C 0.113307 20 H 0.000000 21 C 0.045397 22 C 0.044711 23 H 0.000000 24 C 0.246548 25 C 0.168764 26 C -0.139889 27 C 0.043779 28 H 0.000000 29 N -0.581111 30 N -0.087771 31 C 0.115828 32 C 0.119414 33 C 0.365825 34 N -0.413508 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.113483 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 -0.299819 56 C -0.028630 57 H 0.000000 58 H 0.000000 59 C 0.053462 60 H 0.000000 61 N -0.223111 62 H 0.000000 63 C 0.424979 64 O -0.348255 65 N -0.172755 66 H 0.000000 67 C 0.156727 68 H 0.000000 69 H 0.000000 70 C 0.356492 71 O -0.360916 72 C 0.008742 73 H 0.000000 74 H 0.000000 75 C 0.086219 76 H 0.000000 77 H 0.000000 78 C 0.007348 79 H 0.000000 80 N -0.057647 81 H 0.000000 82 H 0.000000 83 C 0.411854 84 O -0.048873 85 H 0.000000 86 O -0.350828 87 C 0.362295 88 H 0.000000 89 O -0.043738 90 O -0.308700 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 N -0.054524 -0.000370 -0.000155 0.001326 0.035615 0.002191 2 Co -0.000370 0.058913 -0.000792 -0.002512 -0.000448 -0.000351 3 N -0.000155 -0.000792 0.114456 -0.004717 -0.000060 -0.000347 4 N 0.001326 -0.002512 -0.004717 0.125830 0.004190 0.000047 5 C 0.035615 -0.000448 -0.000060 0.004190 0.191542 0.000495 6 C 0.002191 -0.000351 -0.000347 0.000047 0.000495 0.414103 7 C 0.001505 0.000355 -0.000004 -0.000006 -0.000423 0.011412 8 C -0.000004 -0.000100 0.000010 0.000000 0.000000 -0.007470 9 H 0.000023 -0.000003 0.000000 0.000000 0.000006 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0.000000 0.000000 0.000000 0.000000 0.000000 59 C 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 60 H 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000001 61 N 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 62 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 63 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 64 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 N 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 66 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 67 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 68 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 69 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 70 C 0.000000 0.000001 -0.000002 0.000000 0.000000 0.000000 71 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 72 C 0.000000 0.000019 0.000001 0.000001 0.000000 0.000000 73 H 0.000000 -0.000059 0.000003 0.000000 0.000000 0.000000 74 H 0.000000 0.000001 -0.000001 0.000000 0.000000 0.000001 75 C 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 76 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 77 H 0.000000 -0.000011 0.000000 0.000000 0.000000 0.000000 78 C 0.000000 0.000016 0.000000 0.000000 0.000000 0.000000 79 H 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 80 N -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 81 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 82 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 83 C 0.000005 -0.000218 0.000000 0.000000 0.000000 0.000000 84 O -0.000006 -0.000004 0.000000 0.000000 0.000000 0.000000 85 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 86 O 0.000000 0.000184 0.000000 0.000000 0.000000 0.000000 87 C 0.000000 0.000000 -0.000001 0.000001 0.000000 0.000001 88 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 89 O 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 90 O 0.000000 0.000000 0.000001 0.000000 0.000000 -0.000001 Mulliken atomic spin densities: 1 1 N -0.054520 2 Co 0.053486 3 N 0.074848 4 N 0.081782 5 C 0.127535 6 C 0.303822 7 C -0.145558 8 C -0.022630 9 H 0.006445 10 C 0.311053 11 C -0.023500 12 C -0.011540 13 H 0.010349 14 C 0.024122 15 C 0.068500 16 C -0.004138 17 C 0.004137 18 H -0.000293 19 C -0.004001 20 H 0.003540 21 C 0.003318 22 C -0.002850 23 H 0.001080 24 C 0.048836 25 C 0.096927 26 C 0.047404 27 C -0.009483 28 H 0.005353 29 N -0.041624 30 N 0.000224 31 C 0.000622 32 C 0.000941 33 C 0.000943 34 N -0.000166 35 H -0.000337 36 H 0.003228 37 H 0.001379 38 C -0.003615 39 H -0.000269 40 H -0.000214 41 H 0.002148 42 H -0.003173 43 H 0.001696 44 H 0.009905 45 H 0.017168 46 H 0.005809 47 H 0.017895 48 H -0.002009 49 H 0.002245 50 H 0.003015 51 H 0.000054 52 H -0.000496 53 H 0.000027 54 H -0.000355 55 S -0.008803 56 C 0.000570 57 H -0.000137 58 H -0.001239 59 C -0.000341 60 H 0.000083 61 N -0.000022 62 H 0.000014 63 C 0.000042 64 O 0.000023 65 N -0.000005 66 H 0.000005 67 C 0.000007 68 H 0.000000 69 H -0.000002 70 C -0.000016 71 O -0.000005 72 C 0.000020 73 H 0.000495 74 H -0.000005 75 C 0.000005 76 H 0.000005 77 H 0.000007 78 C -0.000019 79 H 0.000011 80 N 0.000001 81 H 0.000000 82 H 0.000001 83 C 0.000209 84 O 0.000039 85 H -0.000001 86 O -0.000009 87 C -0.000001 88 H 0.000001 89 O 0.000000 90 O 0.000000 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 26455.9299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0946 Y= -2.8942 Z= -1.9269 Tot= 3.6452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -202.2899 YY= -286.7018 ZZ= -305.3647 XY= 18.0619 XZ= 6.3442 YZ= -4.6427 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 62.4956 YY= -21.9163 ZZ= -40.5793 XY= 18.0619 XZ= 6.3442 YZ= -4.6427 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 92.2783 YYY= -83.7453 ZZZ= -31.0539 XYY= -144.2485 XXY= -60.5061 XXZ= -83.5823 XZZ= 67.1044 YZZ= 4.3325 YYZ= -27.8753 XYZ= 22.2928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-13795.4756 YYYY= -9582.0873 ZZZZ= -6106.9362 XXXY= 294.9825 XXXZ= 288.3147 YYYX= 373.0673 YYYZ= 38.7597 ZZZX= 132.6183 ZZZY= -20.8946 XXYY= -3778.5089 XXZZ= -4460.3429 YYZZ= -2608.9362 XXYZ= 53.3503 YYXZ= 105.0969 ZZXY= 40.8899 N-N= 8.464987378741D+03 E-N=-2.629064984498D+04 KE= 3.960168689296D+03 1\1\GINC-M40\SP\UTD-B3LYP-FC\6-311G(d,p)\C32H41Co1N9O6S1(2)\VNAMENSKIY \16-May-2008\0\\# B3LYP/6-311G** TD(Root=70)\\td70p\\0,2\N,0,2.226202, -1.846905,-0.235156\Co,0,2.076445,0.074146,-0.042844\N,0,1.873675,1.96 5475,-0.051729\N,0,2.247981,0.325379,-1.91811\C,0,2.081149,-2.52389,-1 .432545\C,0,2.040193,-1.079832,2.627243\C,0,2.356472,-2.345083,2.13703 2\C,0,1.828172,-0.775553,4.093491\H,0,2.484213,-3.139742,2.860863\C,0, 2.354782,-2.704023,0.790471\C,0,2.441791,-4.130953,0.300279\C,0,2.0181 68,-4.011122,-1.17352\H,0,0.981111,-4.333881,-1.298697\C,0,1.96444,-1. 93546,-2.660062\C,0,2.007567,-0.52622,-2.869485\C,0,1.779205,0.184718, 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6585,3.15487,0.125508\H,0,-5.141098,4.00279,0.526438\N,0,-5.075901,2.8 93502,-1.238895\H,0,-5.060826,1.905364,-1.472147\H,0,-6.025792,3.22216 2,-1.361343\C,0,-3.119315,3.662867,0.029796\O,0,-2.72833,3.942057,-1.2 15508\H,0,-3.512646,3.709572,-1.773041\O,0,-2.404542,3.808489,0.991841 \C,0,-5.151623,-1.997134,-1.186031\H,0,-6.77293,-2.01231,-0.137041\O,0 ,-6.350546,-1.485091,-0.827754\O,0,-4.453777,-1.417147,-1.96861\\Versi on=AM64L-G03RevD.01\State=2-A\HF=-3969.8590714\S2=0.778293\S2-1=0.\S2A =0.750654\RMSD=3.074e-09\Thermal=0.\PG=C01 [X(C32H41Co1N9O6S1)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 32 minutes 44.0 seconds. File lengths (MBytes): RWF= 15538 Int= 0 D2E= 0 Chk= 3352 Scr= 1 Normal termination of Gaussian 03 at Fri May 16 03:49:39 2008.