Entering Gaussian System, Link 0=/usr/apps/chemistry/gaussian/G03/e01/g03/g03 Input=input.com Output=input.log Initial command: /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe /scratch/batch/352561/Gau-8303.inp -scrdir=/scratch/batch/352561/ Entering Link 1 = /usr/apps/chemistry/gaussian/G03/e01/g03/l1.exe PID= 8304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevE.01 11-Sep-2007 25-May-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=500MW %chk=td1_01ZindoZm2.chk ------------------ #P Zindo(Root=100) ------------------ 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/5=2,12=3,16=1,25=1,41=400000/1,2,8,3; 4/5=3,11=1,35=1/1; 5/5=2,35=1,38=5/2; 8/6=1/1; 9/8=100,42=1,49=10/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Sun May 25 09:55:11 2008, MaxMem= 524288000 cpu: 0.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l101.exe) -------------- td1_01ZindoZm2 -------------- Symbolic Z-matrix: Charge = -2 Multiplicity = 2 N 0 2.2262 -1.8469 -0.23516 Co 0 2.07645 0.07415 -0.04284 N 0 1.87367 1.96547 -0.05173 N 0 2.24798 0.32538 -1.91811 C 0 2.08115 -2.52389 -1.43254 C 0 2.04019 -1.07983 2.62724 C 0 2.35647 -2.34508 2.13703 C 0 1.82817 -0.77555 4.09349 H 0 2.48421 -3.13974 2.86086 C 0 2.35478 -2.70402 0.79047 C 0 2.44179 -4.13095 0.30028 C 0 2.01817 -4.01112 -1.17352 H 0 0.98111 -4.33388 -1.2987 C 0 1.96444 -1.93546 -2.66006 C 0 2.00757 -0.52622 -2.86948 C 0 1.7792 0.18472 -4.1893 C 0 1.50703 1.63669 -3.72464 H 0 1.7839 2.38528 -4.4679 C 0 2.3661 1.70329 -2.4528 H 0 3.41117 1.82623 -2.76841 C 0 1.00132 3.75846 -1.30672 C 0 0.85254 4.04034 0.20945 H 0 -0.16225 4.31181 0.50614 C 0 1.25459 2.71158 0.81089 C 0 1.32224 1.05322 2.63122 C 0 1.00586 2.2908 2.15476 C 0 1.13095 0.59638 4.06292 H 0 1.24695 -1.55346 4.5905 N 0 1.82398 0.00835 1.87288 N 0 6.28498 -0.01824 -0.00602 C 0 4.76617 1.09728 1.09968 C 0 6.11665 0.94091 0.96983 C 0 5.06025 -0.40734 -0.42996 N 0 4.12011 0.25036 0.22336 H 0 4.8959 -1.14765 -1.19477 H 0 3.07496 3.24821 -1.1607 H 0 0.95856 -0.26337 -4.75191 C 0 2.12701 2.71334 -1.30797 H 0 0.06752 3.34109 -1.68904 H 0 1.24874 4.64937 -1.88542 H 0 1.53471 4.83174 0.54515 H 0 0.53661 2.99842 2.82548 H 0 1.54214 1.31191 4.77579 H 0 0.06217 0.5044 4.27783 H 0 2.79962 -0.72779 4.59678 H 0 1.80078 -4.79456 0.8815 H 0 3.47079 -4.49162 0.40752 H 0 1.79348 -2.57263 -3.51789 H 0 2.64358 -4.57936 -1.86315 H 0 2.6782 0.12475 -4.81535 H 0 7.16626 -0.37143 -0.34638 H 0 4.22075 1.75575 1.75342 H 0 6.94774 1.41078 1.46671 H 0 0.44911 1.75708 -3.48089 S 0 -0.18192 -0.10452 -0.41531 C 0 -0.92193 -1.21867 0.84185 H 0 -1.06031 -0.68287 1.78194 H 0 -0.28545 -2.08442 1.01018 C 0 -2.30874 -1.68898 0.34187 H 0 -2.60099 -1.07857 -0.51384 N 0 -3.36678 -1.56583 1.3416 H 0 -3.37709 -2.23861 2.09913 C 0 -2.24957 -3.12267 -0.22916 O 0 -1.18803 -3.70899 -0.36974 N 0 -3.41422 -3.72757 -0.63107 H 0 -3.23791 -4.6255 -1.05812 C 0 -4.80043 -3.32767 -0.51418 H 0 -5.40077 -4.09943 -1.00608 H 0 -5.12515 -3.28724 0.52976 C 0 -4.04679 -0.40113 1.66662 O 0 -4.77046 -0.3697 2.64376 C 0 -3.85032 0.78377 0.73217 H 0 -2.78876 1.05511 0.73276 H 0 -4.07146 0.45618 -0.28864 C 0 -4.7005 1.99198 1.12476 H 0 -5.75105 1.70335 1.20455 H 0 -4.3934 2.34624 2.10932 C 0 -4.57658 3.15487 0.12551 H 0 -5.1411 4.00279 0.52644 N 0 -5.0759 2.8935 -1.2389 H 0 -5.06083 1.90536 -1.47215 H 0 -6.02579 3.22216 -1.36134 C 0 -3.11931 3.66287 0.0298 O 0 -2.72833 3.94206 -1.21551 H 0 -3.51265 3.70957 -1.77304 O 0 -2.40454 3.80849 0.99184 C 0 -5.15162 -1.99713 -1.18603 H 0 -6.77293 -2.01231 -0.13704 O 0 -6.35055 -1.48509 -0.82775 O 0 -4.45378 -1.41715 -1.96861 Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 59 14 14 12 12 12 12 1 12 AtmWgt= 14.0030740 58.9331978 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 2 7 2 2 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 42.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 4.6270000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 12 12 1 14 14 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 1 0 0 0 0 1 2 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 14 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 32 12 1 1 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 1 1 0 0 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 14 1 12 16 14 1 12 1 1 12 AtmWgt= 14.0030740 1.0078250 12.0000000 15.9949146 14.0030740 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 2 1 0 0 2 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 2.7928460 0.0000000 0.0000000 0.4037610 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 16 12 1 1 12 1 1 12 1 14 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 NucSpn= 0 0 1 1 0 1 1 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 0.4037610 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 12 16 1 16 12 1 16 16 AtmWgt= 1.0078250 1.0078250 12.0000000 15.9949146 1.0078250 15.9949146 12.0000000 1.0078250 15.9949146 15.9949146 NucSpn= 1 1 0 0 1 0 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 Leave Link 101 at Sun May 25 09:55:12 2008, MaxMem= 524288000 cpu: 0.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l202.exe) Stoichiometry C32H41CoN9O6S(2-,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 Leave Link 202 at Sun May 25 09:55:12 2008, MaxMem= 524288000 cpu: 0.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l301.exe) Standard basis: VSTO-6G (5D, 7F) There are 242 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 242 basis functions, 1494 primitive gaussians, 243 cartesian basis functions 134 alpha electrons 133 beta electrons nuclear repulsion energy 3863.2613022890 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Leave Link 301 at Sun May 25 09:55:12 2008, MaxMem= 524288000 cpu: 0.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l302.exe) Do NDO integrals. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Generate ZINDO/S integrals. NDO Nuclear repulsion= 3342.501699975386 Hartrees. NBasis= 242 RedAO= F NBF= 242 NBsUse= 242 1.00D-04 NBFU= 242 Leave Link 302 at Sun May 25 09:55:13 2008, MaxMem= 524288000 cpu: 1.2 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l308.exe) Leave Link 308 at Sun May 25 09:55:14 2008, MaxMem= 524288000 cpu: 1.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Sun May 25 09:55:14 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l401.exe) Simple Huckel Guess. 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) 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) 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) 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) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Sun May 25 09:55:16 2008, MaxMem= 524288000 cpu: 2.6 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l502.exe) UHF open shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Overlap will be assumed to be unity. Two-electron integral symmetry not used. IEnd= 226511 IEndB= 226511 NGot= 524288000 MDV= 524137422 LenX= 524137422 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -386.195837504498 DIIS: error= 1.18D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -386.195837504498 IErMin= 1 ErrMin= 1.18D-01 ErrMax= 1.18D-01 EMaxC= 1.00D-01 BMatC= 5.20D+00 BMatP= 5.20D+00 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.47D-02 MaxDP=9.96D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.62D-03 CP: 9.88D-01 E= -387.197988888268 Delta-E= -1.002151383770 Rises=F Damp=T DIIS: error= 4.48D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -387.197988888268 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 4.48D-02 EMaxC= 1.00D-01 BMatC= 1.98D+00 BMatP= 5.20D+00 IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01 Coeff-Com: -0.441D+00 0.144D+01 Coeff-En: 0.136D+00 0.864D+00 Coeff: -0.182D+00 0.118D+01 RMSDP=5.74D-03 MaxDP=2.45D-01 DE=-1.00D+00 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 5.56D-03 CP: 9.92D-01 6.07D-01 E= -388.537279603072 Delta-E= -1.339290714803 Rises=F Damp=F DIIS: error= 7.34D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -388.537279603072 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 7.34D-02 EMaxC= 1.00D-01 BMatC= 1.16D+00 BMatP= 1.98D+00 IDIUse=3 WtCom= 2.66D-01 WtEn= 7.34D-01 Coeff-Com: -0.646D+00 0.832D+00 0.814D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.172D+00 0.221D+00 0.951D+00 RMSDP=1.32D-02 MaxDP=9.88D-01 DE=-1.34D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.10D-03 CP: 9.53D-01 3.00D+00 2.45D-01 E= -376.606372197282 Delta-E= 11.930907405790 Rises=F Damp=F DIIS: error= 1.93D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -388.537279603072 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 1.93D-01 EMaxC= 1.00D-01 BMatC= 1.13D+01 BMatP= 1.16D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.837D+00 0.163D+00 Coeff: 0.000D+00 0.000D+00 0.837D+00 0.163D+00 RMSDP=1.19D-02 MaxDP=9.24D-01 DE= 1.19D+01 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 8.03D-03 CP: 9.71D-01 1.72D+00 9.29D-01 2.88D-01 E= -388.622638953653 Delta-E= -12.016266756371 Rises=F Damp=F DIIS: error= 8.28D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -388.622638953653 IErMin= 2 ErrMin= 4.48D-02 ErrMax= 8.28D-02 EMaxC= 1.00D-01 BMatC= 2.38D+00 BMatP= 1.16D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.484D+00 0.000D+00 0.516D+00 Coeff: 0.000D+00 0.000D+00 0.484D+00 0.000D+00 0.516D+00 RMSDP=7.03D-03 MaxDP=5.61D-01 DE=-1.20D+01 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 5.38D-03 CP: 9.77D-01 1.69D+00 8.55D-01 3.39D-01 4.42D-01 E= -389.286114660420 Delta-E= -0.663475706767 Rises=F Damp=F DIIS: error= 3.75D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -389.286114660420 IErMin= 6 ErrMin= 3.75D-02 ErrMax= 3.75D-02 EMaxC= 1.00D-01 BMatC= 3.79D-01 BMatP= 1.16D+00 IDIUse=3 WtCom= 6.25D-01 WtEn= 3.75D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.191D+00 0.192D+00 0.474D+00-0.408D-02 0.107D+00 0.422D+00 Coeff-En: 0.000D+00 0.000D+00 0.262D+00 0.000D+00 0.182D+00 0.556D+00 Coeff: -0.119D+00 0.120D+00 0.395D+00-0.255D-02 0.135D+00 0.472D+00 RMSDP=5.95D-03 MaxDP=5.94D-01 DE=-6.63D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 4.34D-03 CP: 9.78D-01 1.35D+00 9.82D-01 2.55D-01 6.03D-01 CP: 3.39D-01 E= -389.754381657898 Delta-E= -0.468266997478 Rises=F Damp=F DIIS: error= 2.20D-02 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -389.754381657898 IErMin= 7 ErrMin= 2.20D-02 ErrMax= 2.20D-02 EMaxC= 1.00D-01 BMatC= 1.14D-01 BMatP= 3.79D-01 IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01 Coeff-Com: -0.102D-01-0.158D-01 0.117D+00 0.218D-02-0.388D-01 0.353D+00 Coeff-Com: 0.593D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.792D-02-0.123D-01 0.912D-01 0.170D-02-0.303D-01 0.275D+00 Coeff: 0.683D+00 RMSDP=1.16D-03 MaxDP=5.26D-02 DE=-4.68D-01 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.14D-03 CP: 9.77D-01 1.35D+00 9.78D-01 2.73D-01 5.94D-01 CP: 3.61D-01 9.97D-01 E= -389.812489402462 Delta-E= -0.058107744564 Rises=F Damp=F DIIS: error= 9.32D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -389.812489402462 IErMin= 8 ErrMin= 9.32D-03 ErrMax= 9.32D-03 EMaxC= 1.00D-01 BMatC= 2.10D-02 BMatP= 1.14D-01 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.32D-02 Coeff-Com: 0.985D-02-0.196D-01 0.225D-01 0.107D-02-0.377D-01 0.176D+00 Coeff-Com: -0.162D-01 0.864D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.893D-02-0.178D-01 0.204D-01 0.971D-03-0.342D-01 0.160D+00 Coeff: -0.147D-01 0.877D+00 RMSDP=7.65D-04 MaxDP=3.18D-02 DE=-5.81D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 5.54D-04 CP: 9.77D-01 1.34D+00 9.69D-01 2.86D-01 5.89D-01 CP: 3.73D-01 9.82D-01 1.45D+00 E= -389.830094414381 Delta-E= -0.017605011918 Rises=F Damp=F DIIS: error= 6.24D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -389.830094414381 IErMin= 9 ErrMin= 6.24D-03 ErrMax= 6.24D-03 EMaxC= 1.00D-01 BMatC= 1.05D-02 BMatP= 2.10D-02 IDIUse=3 WtCom= 9.38D-01 WtEn= 6.24D-02 Coeff-Com: 0.632D-02-0.102D-01 0.682D-02 0.326D-03-0.191D-01 0.101D+00 Coeff-Com: -0.110D+00 0.314D-01 0.994D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.593D-02-0.957D-02 0.639D-02 0.305D-03-0.179D-01 0.943D-01 Coeff: -0.104D+00 0.295D-01 0.995D+00 RMSDP=8.64D-04 MaxDP=5.12D-02 DE=-1.76D-02 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 3.53D-04 CP: 9.77D-01 1.34D+00 9.61D-01 2.98D-01 5.90D-01 CP: 3.78D-01 9.24D-01 1.92D+00 1.92D+00 E= -389.846124765544 Delta-E= -0.016030351163 Rises=F Damp=F DIIS: error= 3.74D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -389.846124765544 IErMin=10 ErrMin= 3.74D-03 ErrMax= 3.74D-03 EMaxC= 1.00D-01 BMatC= 6.14D-03 BMatP= 1.05D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.622D-02-0.109D-01 0.800D-02 0.614D-03-0.183D-01 0.995D-01 Coeff-Com: -0.553D-01 0.249D-01 0.580D+00 0.366D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.599D-02-0.105D-01 0.770D-02 0.591D-03-0.176D-01 0.958D-01 Coeff: -0.532D-01 0.240D-01 0.558D+00 0.389D+00 RMSDP=3.13D-04 MaxDP=1.75D-02 DE=-1.60D-02 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 6.33D-05 CP: 9.77D-01 1.34D+00 9.59D-01 3.01D-01 5.91D-01 CP: 3.77D-01 8.97D-01 2.01D+00 2.26D+00 1.53D+00 E= -389.850966649688 Delta-E= -0.004841884144 Rises=F Damp=F DIIS: error= 3.93D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -389.850966649688 IErMin=10 ErrMin= 3.74D-03 ErrMax= 3.93D-03 EMaxC= 1.00D-01 BMatC= 6.48D-03 BMatP= 6.14D-03 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02 Coeff-Com: 0.452D-02-0.894D-02 0.868D-02 0.969D-03-0.146D-01 0.877D-01 Coeff-Com: -0.406D-01-0.992D-01 0.602D+00 0.234D+01-0.188D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.435D-02-0.861D-02 0.836D-02 0.932D-03-0.140D-01 0.844D-01 Coeff: -0.391D-01-0.955D-01 0.580D+00 0.226D+01-0.178D+01 RMSDP=5.26D-04 MaxDP=3.21D-02 DE=-4.84D-03 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.62D-05 CP: 9.77D-01 1.34D+00 9.61D-01 2.97D-01 5.87D-01 CP: 3.80D-01 9.39D-01 1.89D+00 1.75D+00 5.26D-01 CP: -9.60D-01 E= -389.843715850859 Delta-E= 0.007250798829 Rises=F Damp=F DIIS: error= 3.46D-03 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -389.850966649688 IErMin=12 ErrMin= 3.46D-03 ErrMax= 3.46D-03 EMaxC= 1.00D-01 BMatC= 5.22D-03 BMatP= 6.14D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.343D-02-0.267D-02-0.641D-02 0.328D-02 0.336D-02 0.901D-03 Coeff-Com: 0.105D+00 0.547D-01-0.904D+00-0.705D+00-0.590D+01 0.835D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.343D-02-0.267D-02-0.641D-02 0.328D-02 0.336D-02 0.901D-03 Coeff: 0.105D+00 0.547D-01-0.904D+00-0.705D+00-0.590D+01 0.835D+01 RMSDP=2.03D-03 MaxDP=1.49D-01 DE= 7.25D-03 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 1.00D-03 CP: 9.77D-01 1.34D+00 9.66D-01 2.82D-01 5.56D-01 CP: 4.01D-01 1.00D+00 1.40D+00 -1.80D-01 -2.65D+00 CP: -3.00D+00 3.00D+00 E= -389.826105690520 Delta-E= 0.017610160339 Rises=F Damp=F DIIS: error= 3.65D-03 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -389.850966649688 IErMin=12 ErrMin= 3.46D-03 ErrMax= 3.65D-03 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 5.22D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.558D-02-0.524D-02-0.961D-02 0.491D-02 0.494D-02-0.853D-02 Coeff-Com: 0.109D+00 0.105D+00-0.711D+00-0.147D+01-0.473D+01 0.718D+01 Coeff-Com: 0.530D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.558D-02-0.524D-02-0.961D-02 0.491D-02 0.494D-02-0.853D-02 Coeff: 0.109D+00 0.105D+00-0.711D+00-0.147D+01-0.473D+01 0.718D+01 Coeff: 0.530D+00 RMSDP=7.56D-04 MaxDP=5.55D-02 DE= 1.76D-02 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.43D-04 CP: 9.77D-01 1.33D+00 9.67D-01 2.78D-01 5.47D-01 CP: 4.05D-01 9.91D-01 1.17D+00 -9.29D-01 -3.00D+00 CP: -2.23D+00 3.00D+00 1.49D+00 E= -389.824158898775 Delta-E= 0.001946791745 Rises=F Damp=F DIIS: error= 4.33D-03 at cycle 14 NSaved= 14. NSaved=14 IEnMin=11 EnMin= -389.850966649688 IErMin=12 ErrMin= 3.46D-03 ErrMax= 4.33D-03 EMaxC= 1.00D-01 BMatC= 5.02D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.483D-02-0.428D-02-0.912D-02 0.472D-02 0.669D-02-0.162D-01 Coeff-Com: 0.876D-01 0.194D+00-0.681D+00-0.188D+01-0.362D+01 0.601D+01 Coeff-Com: 0.183D+01-0.932D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.483D-02-0.428D-02-0.912D-02 0.472D-02 0.669D-02-0.162D-01 Coeff: 0.876D-01 0.194D+00-0.681D+00-0.188D+01-0.362D+01 0.601D+01 Coeff: 0.183D+01-0.932D+00 RMSDP=3.92D-04 MaxDP=2.87D-02 DE= 1.95D-03 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 7.58D-05 CP: 9.77D-01 1.34D+00 9.67D-01 2.79D-01 5.49D-01 CP: 4.06D-01 9.89D-01 1.29D+00 -5.36D-01 -3.00D+00 CP: -3.00D+00 3.00D+00 1.37D+00 -2.87D-02 E= -389.824567729667 Delta-E= -0.000408830892 Rises=F Damp=F DIIS: error= 4.10D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=11 EnMin= -389.850966649688 IErMin=12 ErrMin= 3.46D-03 ErrMax= 4.10D-03 EMaxC= 1.00D-01 BMatC= 4.41D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Coeff-Com: 0.476D-02-0.416D-02-0.915D-02 0.467D-02 0.673D-02-0.161D-01 Coeff-Com: 0.873D-01 0.195D+00-0.700D+00-0.192D+01-0.361D+01 0.607D+01 Coeff-Com: 0.186D+01-0.814D+00-0.154D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.459D-02-0.402D-02-0.883D-02 0.451D-02 0.650D-02-0.155D-01 Coeff: 0.843D-01 0.188D+00-0.675D+00-0.185D+01-0.348D+01 0.586D+01 Coeff: 0.179D+01-0.786D+00-0.114D+00 RMSDP=3.12D-05 MaxDP=1.47D-03 DE=-4.09D-04 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.77D-01 1.34D+00 9.67D-01 2.80D-01 5.49D-01 CP: 4.06D-01 9.90D-01 1.28D+00 -5.46D-01 -3.00D+00 CP: -3.00D+00 3.00D+00 1.37D+00 6.02D-02 8.69D-01 E= -389.824888180823 Delta-E= -0.000320451156 Rises=F Damp=F DIIS: error= 3.88D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=11 EnMin= -389.850966649688 IErMin=12 ErrMin= 3.46D-03 ErrMax= 3.88D-03 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.07D-03 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.46D-02 Large coefficients: NSaved= 16 BigCof= 11.60 CofMax= 10.00 Det=-2.61D-06 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 12.25 CofMax= 10.00 Det=-2.85D-06 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 12.04 CofMax= 10.00 Det=-2.93D-06 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 12.16 CofMax= 10.00 Det=-2.95D-06 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 12.69 CofMax= 10.00 Det=-2.23D-06 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 13.19 CofMax= 10.00 Det=-3.13D-06 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 12.25 CofMax= 10.00 Det=-3.95D-06 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 12.42 CofMax= 10.00 Det=-4.04D-06 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 13.35 CofMax= 10.00 Det=-4.17D-06 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 11.82 CofMax= 10.00 Det=-4.41D-06 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 12.11 CofMax= 10.00 Det=-4.52D-06 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 11.91 CofMax= 10.00 Det=-4.74D-06 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 15.05 CofMax= 10.00 Det=-1.16D-05 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 15.36 CofMax= 10.00 Det=-1.23D-05 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 15.69 CofMax= 10.00 Det=-1.48D-05 Coeff-Com: -0.147D+02 0.157D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.142D+02 0.152D+02 RMSDP=6.33D-04 MaxDP=3.69D-02 DE=-3.20D-04 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 4.39D-04 CP: 9.77D-01 1.34D+00 9.63D-01 2.90D-01 5.49D-01 CP: 4.12D-01 9.84D-01 1.23D+00 -5.75D-01 -3.00D+00 CP: -1.60D+00 3.00D+00 1.50D+00 1.27D+00 -2.14D+00 CP: 3.00D+00 E= -389.830278120965 Delta-E= -0.005389940142 Rises=F Damp=F DIIS: error= 1.82D-03 at cycle 17 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -389.830278120965 IErMin= 3 ErrMin= 1.82D-03 ErrMax= 1.82D-03 EMaxC= 1.00D-01 BMatC= 5.90D-04 BMatP= 3.96D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.440D+01-0.457D+01 0.117D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.432D+01-0.449D+01 0.117D+01 RMSDP=3.18D-04 MaxDP=1.91D-02 DE=-5.39D-03 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 9.77D-01 1.34D+00 9.62D-01 2.92D-01 5.45D-01 CP: 4.17D-01 9.70D-01 1.23D+00 -4.94D-01 -3.00D+00 CP: -1.76D+00 3.00D+00 1.66D+00 1.39D+00 -2.35D+00 CP: 3.00D+00 1.51D+00 E= -389.832514900793 Delta-E= -0.002236779828 Rises=F Damp=F DIIS: error= 2.10D-03 at cycle 18 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -389.832514900793 IErMin= 3 ErrMin= 1.82D-03 ErrMax= 2.10D-03 EMaxC= 1.00D-01 BMatC= 6.18D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Coeff-Com: 0.395D+01-0.409D+01 0.920D+00 0.220D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.388D+01-0.402D+01 0.903D+00 0.234D+00 RMSDP=7.01D-05 MaxDP=4.34D-03 DE=-2.24D-03 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.77D-01 1.34D+00 9.62D-01 2.93D-01 5.44D-01 CP: 4.18D-01 9.66D-01 1.23D+00 -4.86D-01 -3.00D+00 CP: -1.78D+00 3.00D+00 1.70D+00 1.45D+00 -2.43D+00 CP: 3.00D+00 1.61D+00 1.26D+00 E= -389.833034035199 Delta-E= -0.000519134406 Rises=F Damp=F DIIS: error= 2.16D-03 at cycle 19 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -389.833034035199 IErMin= 3 ErrMin= 1.82D-03 ErrMax= 2.16D-03 EMaxC= 1.00D-01 BMatC= 6.39D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Large coefficients: NSaved= 5 BigCof= 15.85 CofMax= 10.00 Det=-2.46D-07 Inversion failed. Reducing to 4 matrices. Coeff-Com: 0.954D-01 0.293D+00 0.341D+01-0.280D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.936D-01 0.288D+00 0.335D+01-0.273D+01 RMSDP=1.50D-04 MaxDP=1.05D-02 DE=-5.19D-04 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.831990350995 Delta-E= 0.001043684204 Rises=F Damp=F DIIS: error= 1.98D-03 at cycle 20 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -389.833034035199 IErMin= 2 ErrMin= 1.82D-03 ErrMax= 1.98D-03 EMaxC= 1.00D-01 BMatC= 5.61D-04 BMatP= 5.90D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.82D-02 Large coefficients: NSaved= 5 BigCof= 15.02 CofMax= 10.00 Det=-7.37D-07 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 14.03 CofMax= 10.00 Det=-8.79D-07 Inversion failed. Reducing to 3 matrices. Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.330D+01-0.503D+01 0.273D+01 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.330D+01-0.503D+01 0.273D+01 RMSDP=3.06D-04 MaxDP=2.30D-02 DE= 1.04D-03 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 3.06D-04 CP: 1.00D+00 E= -389.830592533670 Delta-E= 0.001397817325 Rises=F Damp=F DIIS: error= 1.56D-03 at cycle 21 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -389.833034035199 IErMin= 4 ErrMin= 1.56D-03 ErrMax= 1.56D-03 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 5.61D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.788D+01 0.695D+01-0.100D+01 0.293D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.788D+01 0.695D+01-0.100D+01 0.293D+01 RMSDP=4.29D-04 MaxDP=2.16D-02 DE= 1.40D-03 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 3.95D-04 CP: 1.00D+00 1.55D+00 E= -389.832019252287 Delta-E= -0.001426718617 Rises=F Damp=F DIIS: error= 1.22D-03 at cycle 22 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -389.833034035199 IErMin= 5 ErrMin= 1.22D-03 ErrMax= 1.22D-03 EMaxC= 1.00D-01 BMatC= 3.20D-04 BMatP= 4.15D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.483D+01 0.417D+01-0.534D+00 0.151D+01 0.681D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.477D+01 0.412D+01-0.527D+00 0.149D+01 0.685D+00 RMSDP=1.98D-04 MaxDP=1.26D-02 DE=-1.43D-03 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 5.63D-05 CP: 1.00D+00 1.74D+00 1.46D+00 E= -389.832871694489 Delta-E= -0.000852442202 Rises=F Damp=F DIIS: error= 1.35D-03 at cycle 23 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -389.833034035199 IErMin= 5 ErrMin= 1.22D-03 ErrMax= 1.35D-03 EMaxC= 1.00D-01 BMatC= 3.25D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Large coefficients: NSaved= 6 BigCof= 12.03 CofMax= 10.00 Det=-2.37D-07 Inversion failed. Reducing to 5 matrices. Coeff-Com: -0.710D+00 0.757D-01 0.489D+00 0.121D+01-0.636D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.702D+00 0.748D-01 0.483D+00 0.119D+01-0.507D-01 RMSDP=5.33D-05 MaxDP=3.91D-03 DE=-8.52D-04 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 1.77D+00 1.56D+00 1.57D+00 E= -389.833126042952 Delta-E= -0.000254348463 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 24 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -389.833126042952 IErMin= 4 ErrMin= 1.22D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 3.20D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Large coefficients: NSaved= 6 BigCof= 21.39 CofMax= 10.00 Det=-5.92D-08 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 14.05 CofMax= 10.00 Det=-1.18D-07 Inversion failed. Reducing to 4 matrices. Coeff-Com: 0.285D+00-0.284D+00 0.191D+01-0.908D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.282D+00-0.281D+00 0.188D+01-0.885D+00 RMSDP=1.13D-04 MaxDP=6.40D-03 DE=-2.54D-04 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: RMSU= 1.77D-05 CP: 1.00D+00 1.62D+00 1.80D+00 2.28D+00 1.66D+00 E= -389.833760021292 Delta-E= -0.000633978340 Rises=F Damp=F DIIS: error= 1.41D-03 at cycle 25 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -389.833760021292 IErMin= 3 ErrMin= 1.35D-03 ErrMax= 1.41D-03 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 Coeff-Com: -0.442D+01 0.423D+01 0.298D+01 0.372D+01-0.551D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.437D+01 0.418D+01 0.294D+01 0.367D+01-0.543D+01 RMSDP=4.60D-04 MaxDP=3.38D-02 DE=-6.34D-04 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: RMSU= 9.18D-05 CP: 1.00D+00 1.98D+00 1.00D+00 -2.71D+00 -3.00D+00 CP: -3.00D+00 E= -389.831563153893 Delta-E= 0.002196867399 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 26 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -389.833760021292 IErMin= 6 ErrMin= 1.09D-03 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 3.25D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.164D+01 0.159D+01 0.118D+01 0.376D-01-0.157D+01 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.164D+01 0.159D+01 0.118D+01 0.376D-01-0.157D+01 0.140D+01 RMSDP=2.29D-04 MaxDP=1.72D-02 DE= 2.20D-03 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 1.00D+00 1.97D+00 7.99D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 2.68D+00 E= -389.831309913553 Delta-E= 0.000253240340 Rises=F Damp=F DIIS: error= 1.13D-03 at cycle 27 NSaved= 7. NSaved= 7 IEnMin= 5 EnMin= -389.833760021292 IErMin= 6 ErrMin= 1.09D-03 ErrMax= 1.13D-03 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.58D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.472D+01-0.462D+01-0.105D+01-0.431D+01 0.488D+01-0.457D+00 Coeff-Com: 0.184D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.472D+01-0.462D+01-0.105D+01-0.431D+01 0.488D+01-0.457D+00 Coeff: 0.184D+01 RMSDP=3.78D-04 MaxDP=1.98D-02 DE= 2.53D-04 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: RMSU= 2.68D-04 CP: 1.00D+00 2.02D+00 1.42D+00 -3.00D+00 -3.00D+00 CP: -3.00D+00 3.00D+00 7.55D-01 E= -389.832934770731 Delta-E= -0.001624857177 Rises=F Damp=F DIIS: error= 1.17D-03 at cycle 28 NSaved= 8. NSaved= 8 IEnMin= 5 EnMin= -389.833760021292 IErMin= 6 ErrMin= 1.09D-03 ErrMax= 1.17D-03 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Coeff-Com: 0.347D+01-0.353D+01-0.111D+01-0.360D+01 0.466D+01-0.157D+01 Coeff-Com: 0.357D+01-0.886D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.343D+01-0.350D+01-0.110D+01-0.356D+01 0.461D+01-0.155D+01 Coeff: 0.353D+01-0.865D+00 RMSDP=2.47D-04 MaxDP=1.12D-02 DE=-1.62D-03 OVMax= 0.00D+00 Cycle 29 Pass 1 IDiag 1: RMSU= 5.50D-05 CP: 1.00D+00 2.05D+00 1.10D+00 -3.00D+00 -3.00D+00 CP: -3.00D+00 3.00D+00 1.44D+00 3.15D-01 E= -389.831897491691 Delta-E= 0.001037279040 Rises=F Damp=F DIIS: error= 1.12D-03 at cycle 29 NSaved= 9. NSaved= 9 IEnMin= 5 EnMin= -389.833760021292 IErMin= 6 ErrMin= 1.09D-03 ErrMax= 1.12D-03 EMaxC= 1.00D-01 BMatC= 2.62D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.701D+01-0.690D+01-0.160D+01-0.351D+01 0.501D+01-0.141D+01 Coeff-Com: 0.276D+01-0.332D+01 0.296D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.701D+01-0.690D+01-0.160D+01-0.351D+01 0.501D+01-0.141D+01 Coeff: 0.276D+01-0.332D+01 0.296D+01 RMSDP=6.50D-04 MaxDP=3.45D-02 DE= 1.04D-03 OVMax= 0.00D+00 Cycle 30 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 2.40D+00 1.30D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 2.05D+00 2.54D+00 -1.22D+00 3.00D+00 E= -389.829741527135 Delta-E= 0.002155964557 Rises=F Damp=F DIIS: error= 9.37D-04 at cycle 30 NSaved= 10. NSaved=10 IEnMin= 5 EnMin= -389.833760021292 IErMin=10 ErrMin= 9.37D-04 ErrMax= 9.37D-04 EMaxC= 1.00D-01 BMatC= 1.84D-04 BMatP= 2.13D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.696D+01-0.661D+01-0.169D+01-0.415D+01 0.524D+01-0.860D-01 Coeff-Com: 0.739D+00-0.162D+01 0.104D+01 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.696D+01-0.661D+01-0.169D+01-0.415D+01 0.524D+01-0.860D-01 Coeff: 0.739D+00-0.162D+01 0.104D+01 0.118D+01 RMSDP=3.72D-04 MaxDP=1.81D-02 DE= 2.16D-03 OVMax= 0.00D+00 Cycle 31 Pass 1 IDiag 1: RMSU= 5.98D-05 CP: 1.00D+00 2.36D+00 -4.07D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 5.18D-01 2.57D+00 -1.94D+00 3.00D+00 CP: 2.36D+00 E= -389.829060127415 Delta-E= 0.000681399719 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 31 NSaved= 11. NSaved=11 IEnMin= 5 EnMin= -389.833760021292 IErMin=10 ErrMin= 9.37D-04 ErrMax= 1.09D-03 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.84D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.37D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.345D+01 0.327D+01-0.639D-01-0.279D+01 0.259D+01-0.262D+00 Coeff-Com: 0.135D+01 0.112D+01-0.194D+01-0.145D+01 0.262D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.345D+01 0.327D+01-0.639D-01-0.279D+01 0.259D+01-0.262D+00 Coeff: 0.135D+01 0.112D+01-0.194D+01-0.145D+01 0.262D+01 RMSDP=4.36D-04 MaxDP=2.21D-02 DE= 6.81D-04 OVMax= 0.00D+00 Cycle 32 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 1.68D+00 -4.75D-01 -3.00D+00 -3.00D+00 CP: -2.79D+00 -1.14D+00 2.71D+00 -2.69D+00 3.00D+00 CP: 3.00D+00 2.76D+00 E= -389.829131750404 Delta-E= -0.000071622989 Rises=F Damp=F DIIS: error= 8.31D-04 at cycle 32 NSaved= 12. NSaved=12 IEnMin= 5 EnMin= -389.833760021292 IErMin=12 ErrMin= 8.31D-04 ErrMax= 8.31D-04 EMaxC= 1.00D-01 BMatC= 5.71D-05 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.31D-03 Coeff-Com: -0.227D+01 0.211D+01-0.886D-01-0.259D+00 0.369D+00-0.381D+00 Coeff-Com: 0.531D+00 0.519D+00-0.864D+00-0.440D+00 0.713D+00 0.106D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.226D+01 0.210D+01-0.879D-01-0.257D+00 0.366D+00-0.378D+00 Coeff: 0.526D+00 0.515D+00-0.857D+00-0.436D+00 0.707D+00 0.106D+01 RMSDP=3.12D-04 MaxDP=1.51D-02 DE=-7.16D-05 OVMax= 0.00D+00 Cycle 33 Pass 1 IDiag 1: RMSU= 1.26D-04 CP: 9.99D-01 1.59D+00 -6.98D-01 -3.00D+00 -3.00D+00 CP: -1.61D+00 -1.42D+00 3.00D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.15D+00 E= -389.829069879770 Delta-E= 0.000061870634 Rises=F Damp=F DIIS: error= 7.59D-04 at cycle 33 NSaved= 13. NSaved=13 IEnMin= 5 EnMin= -389.833760021292 IErMin=13 ErrMin= 7.59D-04 ErrMax= 7.59D-04 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 5.71D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.162D+01 0.146D+01 0.584D+00 0.387D+00-0.559D+00-0.879D+00 Coeff-Com: 0.975D+00 0.242D-01-0.312D+00-0.835D+00 0.594D+00 0.331D+00 Coeff-Com: 0.845D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.162D+01 0.146D+01 0.584D+00 0.387D+00-0.559D+00-0.879D+00 Coeff: 0.975D+00 0.242D-01-0.312D+00-0.835D+00 0.594D+00 0.331D+00 Coeff: 0.845D+00 RMSDP=2.32D-04 MaxDP=1.16D-02 DE= 6.19D-05 OVMax= 0.00D+00 Cycle 34 Pass 1 IDiag 1: RMSU= 5.61D-05 CP: 9.99D-01 1.46D+00 -9.24D-01 -3.00D+00 -3.00D+00 CP: 1.68D+00 -1.77D+00 3.00D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.84D+00 E= -389.829099942925 Delta-E= -0.000030063155 Rises=F Damp=F DIIS: error= 7.25D-04 at cycle 34 NSaved= 14. NSaved=14 IEnMin= 5 EnMin= -389.833760021292 IErMin=14 ErrMin= 7.25D-04 ErrMax= 7.25D-04 EMaxC= 1.00D-01 BMatC= 6.93D-05 BMatP= 5.70D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Coeff-Com: -0.161D+01 0.146D+01 0.577D+00 0.403D+00-0.570D+00-0.873D+00 Coeff-Com: 0.950D+00 0.358D-01-0.311D+00-0.831D+00 0.590D+00 0.324D+00 Coeff-Com: 0.917D+00-0.613D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.160D+01 0.145D+01 0.573D+00 0.400D+00-0.566D+00-0.866D+00 Coeff: 0.943D+00 0.355D-01-0.309D+00-0.824D+00 0.586D+00 0.322D+00 Coeff: 0.910D+00-0.532D-01 RMSDP=9.88D-06 MaxDP=4.18D-04 DE=-3.01D-05 OVMax= 0.00D+00 Cycle 35 Pass 1 IDiag 1: RMSU= 1.76D-06 CP: 9.99D-01 1.47D+00 -9.13D-01 -3.00D+00 -3.00D+00 CP: 1.48D+00 -1.76D+00 3.00D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.97D+00 1.81D+00 9.37D-01 E= -389.829098660535 Delta-E= 0.000001282389 Rises=F Damp=F DIIS: error= 7.24D-04 at cycle 35 NSaved= 15. NSaved=15 IEnMin= 5 EnMin= -389.833760021292 IErMin=15 ErrMin= 7.24D-04 ErrMax= 7.24D-04 EMaxC= 1.00D-01 BMatC= 6.81D-05 BMatP= 5.70D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.59D-03 Large coefficients: NSaved= 15 BigCof= 107.28 CofMax= 10.00 Det=-1.34D-09 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 103.37 CofMax= 10.00 Det=-1.52D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 92.75 CofMax= 10.00 Det=-1.84D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 61.92 CofMax= 10.00 Det=-4.39D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 65.41 CofMax= 10.00 Det=-4.49D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 61.39 CofMax= 10.00 Det=-5.56D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 58.16 CofMax= 10.00 Det=-5.75D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 58.11 CofMax= 10.00 Det=-5.76D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 57.52 CofMax= 10.00 Det=-5.99D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 59.04 CofMax= 10.00 Det=-7.04D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 63.47 CofMax= 10.00 Det=-8.01D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 62.79 CofMax= 10.00 Det=-8.85D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 61.00 CofMax= 10.00 Det=-9.33D-09 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 57.53 CofMax= 10.00 Det=-1.05D-08 Coeff-Com: -0.565D+02 0.575D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.561D+02 0.571D+02 RMSDP=5.74D-04 MaxDP=2.49D-02 DE= 1.28D-06 OVMax= 0.00D+00 Cycle 36 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 1.00D+00 1.76D+00 -2.33D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 3.06D-01 3.00D+00 -2.88D+00 3.00D+00 CP: 3.00D+00 2.99D+00 1.40D+00 1.34D-02 -1.65D+00 CP: 3.00D+00 E= -389.829259450745 Delta-E= -0.000160790210 Rises=F Damp=F DIIS: error= 6.88D-04 at cycle 36 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -389.829259450745 IErMin= 3 ErrMin= 6.88D-04 ErrMax= 6.88D-04 EMaxC= 1.00D-01 BMatC= 5.08D-05 BMatP= 6.81D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 Large coefficients: NSaved= 3 BigCof= 48.68 CofMax= 10.00 Det=-5.74D-09 Inversion failed. Reducing to 2 matrices. Coeff-Com: -0.671D+00 0.167D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.666D+00 0.167D+01 RMSDP=4.43D-04 MaxDP=1.94D-02 DE=-1.61D-04 OVMax= 0.00D+00 Cycle 37 Pass 1 IDiag 1: RMSU= 6.57D-05 CP: 1.00D+00 2.00D+00 2.85D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 2.55D+00 3.00D+00 -2.13D+00 3.00D+00 CP: 3.00D+00 1.82D+00 3.51D-01 -5.92D-01 -1.68D+00 CP: 3.00D+00 1.92D+00 E= -389.829742916463 Delta-E= -0.000483465718 Rises=F Damp=F DIIS: error= 6.06D-04 at cycle 37 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -389.829742916463 IErMin= 3 ErrMin= 6.06D-04 ErrMax= 6.06D-04 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.88D-03 Coeff-Com: -0.611D+00 0.225D+01-0.638D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.607D+00 0.223D+01-0.627D+00 RMSDP=3.36D-04 MaxDP=1.50D-02 DE=-4.83D-04 OVMax= 0.00D+00 Cycle 38 Pass 1 IDiag 1: RMSU= 9.17D-06 CP: 1.00D+00 1.80D+00 -8.95D-02 -3.00D+00 -3.00D+00 CP: -3.00D+00 8.14D-01 3.00D+00 -2.72D+00 3.00D+00 CP: 3.00D+00 2.74D+00 1.17D+00 -1.69D-01 -1.75D+00 CP: 3.00D+00 1.31D+00 2.94D-01 E= -389.829357005860 Delta-E= 0.000385910603 Rises=F Damp=F DIIS: error= 6.05D-04 at cycle 38 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -389.829742916463 IErMin= 4 ErrMin= 6.05D-04 ErrMax= 6.05D-04 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 5.08D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.788D+00 0.158D+01-0.176D+01 0.197D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.788D+00 0.158D+01-0.176D+01 0.197D+01 RMSDP=2.02D-04 MaxDP=1.00D-02 DE= 3.86D-04 OVMax= 0.00D+00 Cycle 39 Pass 1 IDiag 1: RMSU= 3.23D-05 CP: 1.00D+00 1.67D+00 -2.69D-01 -3.00D+00 -3.00D+00 CP: -3.00D+00 -2.09D-01 3.00D+00 -3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.72D+00 2.38D-01 -1.68D+00 CP: 3.00D+00 1.06D+00 -7.78D-02 2.12D+00 E= -389.829176911840 Delta-E= 0.000180094020 Rises=F Damp=F DIIS: error= 6.97D-04 at cycle 39 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -389.829742916463 IErMin= 4 ErrMin= 6.05D-04 ErrMax= 6.97D-04 EMaxC= 1.00D-01 BMatC= 8.83D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.289D+00 0.157D+01-0.144D+01 0.166D+01-0.511D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.289D+00 0.157D+01-0.144D+01 0.166D+01-0.511D+00 RMSDP=1.54D-04 MaxDP=7.10D-03 DE= 1.80D-04 OVMax= 0.00D+00 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.829164583240 Delta-E= 0.000012328601 Rises=F Damp=F DIIS: error= 6.77D-04 at cycle 40 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -389.829742916463 IErMin= 4 ErrMin= 6.05D-04 ErrMax= 6.77D-04 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.894D+00-0.111D-01-0.609D+00 0.630D+00-0.192D+01 0.381D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.894D+00-0.111D-01-0.609D+00 0.630D+00-0.192D+01 0.381D+01 RMSDP=1.88D-04 MaxDP=9.05D-03 DE= 1.23D-05 OVMax= 0.00D+00 Cycle 41 Pass 1 IDiag 1: RMSU= 1.88D-04 CP: 1.00D+00 E= -389.829244143712 Delta-E= -0.000079560472 Rises=F Damp=F DIIS: error= 6.47D-04 at cycle 41 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -389.829742916463 IErMin= 4 ErrMin= 6.05D-04 ErrMax= 6.47D-04 EMaxC= 1.00D-01 BMatC= 5.01D-05 BMatP= 5.06D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.879D+00 0.219D+00-0.748D+00 0.786D+00-0.154D+01 0.267D+01 Coeff-Com: 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.874D+00 0.218D+00-0.743D+00 0.781D+00-0.153D+01 0.266D+01 Coeff: 0.490D+00 RMSDP=3.23D-05 MaxDP=1.29D-03 DE=-7.96D-05 OVMax= 0.00D+00 Cycle 42 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 1.15D+00 E= -389.829279053652 Delta-E= -0.000034909940 Rises=F Damp=F DIIS: error= 6.24D-04 at cycle 42 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -389.829742916463 IErMin= 4 ErrMin= 6.05D-04 ErrMax= 6.24D-04 EMaxC= 1.00D-01 BMatC= 5.27D-05 BMatP= 5.01D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.05D-03 Coeff-Com: -0.170D+01-0.183D+01 0.462D+00-0.655D+00-0.295D+01 0.658D+01 Coeff-Com: 0.639D+01-0.529D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.169D+01-0.182D+01 0.459D+00-0.651D+00-0.293D+01 0.654D+01 Coeff: 0.635D+01-0.526D+01 RMSDP=1.11D-04 MaxDP=5.65D-03 DE=-3.49D-05 OVMax= 0.00D+00 Cycle 43 Pass 1 IDiag 1: RMSU= 4.85D-05 CP: 1.00D+00 1.59D+00 -2.26D+00 E= -389.829287062561 Delta-E= -0.000008008908 Rises=F Damp=F DIIS: error= 5.81D-04 at cycle 43 NSaved= 9. NSaved= 9 IEnMin= 3 EnMin= -389.829742916463 IErMin= 9 ErrMin= 5.81D-04 ErrMax= 5.81D-04 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 5.01D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.81D-03 Coeff-Com: -0.740D+00 0.146D+00 0.518D-01 0.280D-01-0.123D+01 0.138D+01 Coeff-Com: 0.240D+01-0.305D+01 0.200D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.736D+00 0.146D+00 0.515D-01 0.278D-01-0.122D+01 0.138D+01 Coeff: 0.238D+01-0.303D+01 0.200D+01 RMSDP=1.39D-04 MaxDP=5.88D-03 DE=-8.01D-06 OVMax= 0.00D+00 Cycle 44 Pass 1 IDiag 1: RMSU= 5.56D-05 CP: 1.00D+00 1.64D+00 -5.14D-01 3.00D+00 E= -389.829360214430 Delta-E= -0.000073151869 Rises=F Damp=F DIIS: error= 5.31D-04 at cycle 44 NSaved= 10. NSaved=10 IEnMin= 3 EnMin= -389.829742916463 IErMin=10 ErrMin= 5.31D-04 ErrMax= 5.31D-04 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 3.93D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.31D-03 Coeff-Com: 0.491D+00 0.126D+01-0.399D+00 0.518D+00 0.222D+01-0.378D+01 Coeff-Com: -0.469D+01 0.388D+01-0.785D+00 0.229D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.488D+00 0.125D+01-0.397D+00 0.516D+00 0.221D+01-0.376D+01 Coeff: -0.467D+01 0.386D+01-0.780D+00 0.228D+01 RMSDP=3.84D-04 MaxDP=1.83D-02 DE=-7.32D-05 OVMax= 0.00D+00 Cycle 45 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 1.00D+00 3.32D-01 3.00D+00 3.00D+00 3.00D+00 E= -389.829523908757 Delta-E= -0.000163694328 Rises=F Damp=F DIIS: error= 3.79D-04 at cycle 45 NSaved= 11. NSaved=11 IEnMin= 3 EnMin= -389.829742916463 IErMin=11 ErrMin= 3.79D-04 ErrMax= 3.79D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 1.40D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03 Coeff-Com: 0.116D+01 0.166D+00-0.293D+00-0.230D-02 0.179D+01-0.317D+01 Coeff-Com: -0.311D+01 0.320D+01-0.479D+00 0.592D+00 0.115D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.115D+01 0.165D+00-0.292D+00-0.230D-02 0.178D+01-0.316D+01 Coeff: -0.310D+01 0.319D+01-0.478D+00 0.590D+00 0.115D+01 RMSDP=3.70D-04 MaxDP=1.54D-02 DE=-1.64D-04 OVMax= 0.00D+00 Cycle 46 Pass 1 IDiag 1: RMSU= 1.14D-04 CP: 1.00D+00 2.19D+00 3.00D+00 3.00D+00 3.00D+00 CP: 7.88D-01 E= -389.829501003012 Delta-E= 0.000022905745 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 46 NSaved= 12. NSaved=12 IEnMin= 3 EnMin= -389.829742916463 IErMin=12 ErrMin= 2.56D-04 ErrMax= 2.56D-04 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 1.13D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.435D+00-0.653D+00 0.670D+00-0.708D+00-0.383D+00 0.106D+01 Coeff-Com: -0.392D+00 0.134D+00-0.235D-01-0.703D+00 0.377D+00 0.118D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.435D+00-0.653D+00 0.670D+00-0.708D+00-0.383D+00 0.106D+01 Coeff: -0.392D+00 0.134D+00-0.235D-01-0.703D+00 0.377D+00 0.118D+01 RMSDP=1.03D-04 MaxDP=6.91D-03 DE= 2.29D-05 OVMax= 0.00D+00 Cycle 47 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 2.06D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.24D+00 1.07D+00 E= -389.829505445884 Delta-E= -0.000004442872 Rises=F Damp=F DIIS: error= 1.95D-04 at cycle 47 NSaved= 13. NSaved=13 IEnMin= 3 EnMin= -389.829742916463 IErMin=13 ErrMin= 1.95D-04 ErrMax= 1.95D-04 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 6.12D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: 0.227D-01-0.985D+00 0.960D+00-0.979D+00-0.438D+00 0.172D+01 Coeff-Com: 0.955D+00-0.120D+01 0.543D+00-0.899D+00 0.762D-03 0.261D+00 Coeff-Com: 0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.227D-01-0.982D+00 0.958D+00-0.977D+00-0.436D+00 0.171D+01 Coeff: 0.953D+00-0.120D+01 0.542D+00-0.897D+00 0.760D-03 0.260D+00 Coeff: 0.104D+01 RMSDP=8.23D-05 MaxDP=3.91D-03 DE=-4.44D-06 OVMax= 0.00D+00 Cycle 48 Pass 1 IDiag 1: RMSU= 3.45D-05 CP: 1.00D+00 1.76D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.46D+00 1.08D+00 1.52D+00 E= -389.829520879834 Delta-E= -0.000015433949 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 48 NSaved= 14. NSaved=14 IEnMin= 3 EnMin= -389.829742916463 IErMin=13 ErrMin= 1.95D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 6.12D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.506D+00-0.124D+01 0.124D+01-0.113D+01-0.870D+00 0.307D+01 Coeff-Com: 0.170D+01-0.201D+01 0.505D+00-0.112D+01-0.208D+00 0.109D+00 Coeff-Com: 0.248D+01-0.104D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D+00-0.123D+01 0.123D+01-0.112D+01-0.868D+00 0.307D+01 Coeff: 0.170D+01-0.201D+01 0.504D+00-0.111D+01-0.207D+00 0.108D+00 Coeff: 0.248D+01-0.103D+01 RMSDP=1.62D-04 MaxDP=7.03D-03 DE=-1.54D-05 OVMax= 0.00D+00 Cycle 49 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 1.00D+00 1.07D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.84D+00 6.44D-01 1.89D+00 2.05D-01 E= -389.829541310814 Delta-E= -0.000020430981 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 49 NSaved= 15. NSaved=15 IEnMin= 3 EnMin= -389.829742916463 IErMin=13 ErrMin= 1.95D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 2.60D-05 BMatP= 6.12D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.245D+00-0.533D+00 0.791D+00-0.636D+00-0.403D+00 0.137D+01 Coeff-Com: 0.108D+01-0.189D+01 0.169D+01-0.100D+01-0.116D+01 0.282D+00 Coeff-Com: 0.189D+01-0.191D+01 0.169D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.244D+00-0.532D+00 0.789D+00-0.634D+00-0.402D+00 0.137D+01 Coeff: 0.107D+01-0.189D+01 0.169D+01-0.999D+00-0.116D+01 0.282D+00 Coeff: 0.188D+01-0.191D+01 0.168D+01 RMSDP=1.35D-04 MaxDP=5.82D-03 DE=-2.04D-05 OVMax= 0.00D+00 Cycle 50 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 1.65D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.53D+00 1.02D+00 1.69D+00 5.37D-01 2.04D+00 E= -389.829512190318 Delta-E= 0.000029120496 Rises=F Damp=F DIIS: error= 2.68D-04 at cycle 50 NSaved= 16. NSaved=16 IEnMin= 3 EnMin= -389.829742916463 IErMin=13 ErrMin= 1.95D-04 ErrMax= 2.68D-04 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 6.12D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.149D-01-0.394D+00 0.370D+00-0.350D+00 0.105D+01-0.610D+00 Coeff-Com: 0.379D+00-0.504D+00 0.583D+00-0.261D+00-0.742D+00 0.343D+00 Coeff-Com: 0.344D+00-0.168D+01 0.482D+00 0.199D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01-0.394D+00 0.370D+00-0.350D+00 0.105D+01-0.610D+00 Coeff: 0.379D+00-0.504D+00 0.583D+00-0.261D+00-0.742D+00 0.343D+00 Coeff: 0.344D+00-0.168D+01 0.482D+00 0.199D+01 RMSDP=8.81D-05 MaxDP=4.39D-03 DE= 2.91D-05 OVMax= 0.00D+00 Cycle 51 Pass 1 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 1.36D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.40D+00 1.14D+00 1.50D+00 1.60D+00 3.00D+00 CP: 2.68D+00 E= -389.829542830110 Delta-E= -0.000030639792 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 51 NSaved= 17. NSaved=17 IEnMin= 3 EnMin= -389.829742916463 IErMin=13 ErrMin= 1.95D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 1.15D-05 BMatP= 6.12D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.56D-03 Coeff-Com: -0.149D-01-0.197D+00-0.494D-01 0.110D-01 0.751D+00-0.641D+00 Coeff-Com: 0.103D-01 0.330D+00-0.271D+00-0.548D-02 0.104D+00 0.168D+00 Coeff-Com: -0.258D+00 0.401D+00-0.942D+00-0.153D+00 0.176D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.149D-01-0.196D+00-0.493D-01 0.110D-01 0.749D+00-0.639D+00 Coeff: 0.103D-01 0.329D+00-0.271D+00-0.547D-02 0.104D+00 0.168D+00 Coeff: -0.257D+00 0.400D+00-0.940D+00-0.152D+00 0.175D+01 RMSDP=1.15D-04 MaxDP=5.08D-03 DE=-3.06D-05 OVMax= 0.00D+00 Cycle 52 Pass 1 IDiag 1: RMSU= 1.89D-05 CP: 1.00D+00 1.35D+00 3.00D+00 3.00D+00 2.36D+00 CP: 1.13D+00 1.42D+00 1.52D+00 2.78D+00 3.00D+00 CP: 3.00D+00 2.44D+00 E= -389.829551106045 Delta-E= -0.000008275934 Rises=F Damp=F DIIS: error= 5.60D-05 at cycle 52 NSaved= 18. NSaved=18 IEnMin= 3 EnMin= -389.829742916463 IErMin=18 ErrMin= 5.60D-05 ErrMax= 5.60D-05 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D+00 0.282D+00-0.842D-01 0.236D+00-0.149D+01 0.153D+01 Coeff-Com: 0.385D+00-0.711D+00 0.330D+00-0.127D+00-0.252D-01-0.592D+00 Coeff-Com: 0.979D+00 0.661D+00-0.189D-02-0.109D+01-0.963D+00 0.202D+01 Coeff: -0.335D+00 0.282D+00-0.842D-01 0.236D+00-0.149D+01 0.153D+01 Coeff: 0.385D+00-0.711D+00 0.330D+00-0.127D+00-0.252D-01-0.592D+00 Coeff: 0.979D+00 0.661D+00-0.189D-02-0.109D+01-0.963D+00 0.202D+01 RMSDP=8.03D-05 MaxDP=3.62D-03 DE=-8.28D-06 OVMax= 0.00D+00 Cycle 53 Pass 1 IDiag 1: RMSU= 1.53D-05 CP: 1.00D+00 1.63D+00 3.00D+00 3.00D+00 1.62D+00 CP: 1.05D+00 1.63D+00 2.17D+00 2.97D+00 3.00D+00 CP: 3.00D+00 2.88D+00 1.50D+00 E= -389.829546710034 Delta-E= 0.000004396011 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 53 NSaved= 19. NSaved=19 IEnMin= 3 EnMin= -389.829742916463 IErMin=18 ErrMin= 5.60D-05 ErrMax= 1.00D-04 EMaxC= 1.00D-01 BMatC= 3.02D-06 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-01-0.497D-01 0.134D-01-0.129D-01-0.468D+00 0.559D+00 Coeff-Com: 0.340D+00-0.285D+00-0.976D-01 0.640D-01 0.719D-01-0.205D+00 Coeff-Com: 0.180D+00 0.104D+00 0.713D-02-0.125D-01-0.108D+00-0.168D+00 Coeff-Com: 0.114D+01 Coeff: -0.753D-01-0.497D-01 0.134D-01-0.129D-01-0.468D+00 0.559D+00 Coeff: 0.340D+00-0.285D+00-0.976D-01 0.640D-01 0.719D-01-0.205D+00 Coeff: 0.180D+00 0.104D+00 0.713D-02-0.125D-01-0.108D+00-0.168D+00 Coeff: 0.114D+01 RMSDP=5.25D-05 MaxDP=2.84D-03 DE= 4.40D-06 OVMax= 0.00D+00 Cycle 54 Pass 1 IDiag 1: RMSU= 6.96D-06 CP: 1.00D+00 1.86D+00 3.00D+00 3.00D+00 2.04D+00 CP: 1.09D+00 1.68D+00 2.10D+00 2.90D+00 3.00D+00 CP: 3.00D+00 2.42D+00 1.43D+00 1.30D+00 E= -389.829553105340 Delta-E= -0.000006395306 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 54 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -389.829742916463 IErMin=20 ErrMin= 3.68D-05 ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-01-0.340D+00 0.567D-01-0.131D+00 0.268D+00 0.638D-01 Coeff-Com: 0.328D+00-0.631D-01-0.253D+00-0.353D-01 0.167D+00 0.828D-01 Coeff-Com: -0.296D+00-0.254D+00 0.500D-02 0.284D+00 0.461D+00-0.687D+00 Coeff-Com: -0.398D+00 0.171D+01 Coeff: 0.351D-01-0.340D+00 0.567D-01-0.131D+00 0.268D+00 0.638D-01 Coeff: 0.328D+00-0.631D-01-0.253D+00-0.353D-01 0.167D+00 0.828D-01 Coeff: -0.296D+00-0.254D+00 0.500D-02 0.284D+00 0.461D+00-0.687D+00 Coeff: -0.398D+00 0.171D+01 RMSDP=2.35D-05 MaxDP=9.39D-04 DE=-6.40D-06 OVMax= 0.00D+00 Cycle 55 Pass 1 IDiag 1: RMSU= 2.97D-06 CP: 1.00D+00 1.90D+00 3.00D+00 3.00D+00 2.36D+00 CP: 1.12D+00 1.68D+00 2.05D+00 2.89D+00 3.00D+00 CP: 3.00D+00 2.17D+00 1.51D+00 1.53D+00 2.01D+00 E= -389.829554908318 Delta-E= -0.000001802978 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 55 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.829742916463 IErMin=20 ErrMin= 3.22D-05 ErrMax= 3.22D-05 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.148D+00 0.746D-01-0.876D-01-0.828D-01 0.243D+00 0.243D+00 Coeff-Com: -0.249D+00 0.125D+00-0.127D+00-0.418D-01 0.549D-01-0.246D-01 Coeff-Com: -0.193D+00 0.373D+00-0.119D+00-0.138D+00 0.115D+00-0.241D+00 Coeff-Com: -0.211D+00 0.144D+01 Coeff: -0.148D+00 0.746D-01-0.876D-01-0.828D-01 0.243D+00 0.243D+00 Coeff: -0.249D+00 0.125D+00-0.127D+00-0.418D-01 0.549D-01-0.246D-01 Coeff: -0.193D+00 0.373D+00-0.119D+00-0.138D+00 0.115D+00-0.241D+00 Coeff: -0.211D+00 0.144D+01 RMSDP=1.32D-05 MaxDP=4.46D-04 DE=-1.80D-06 OVMax= 0.00D+00 Cycle 56 Pass 1 IDiag 1: RMSU= 1.35D-06 CP: 1.00D+00 1.92D+00 3.00D+00 3.00D+00 2.51D+00 CP: 1.14D+00 1.69D+00 2.04D+00 2.92D+00 3.00D+00 CP: 3.00D+00 2.04D+00 1.56D+00 1.72D+00 2.68D+00 CP: 2.25D+00 E= -389.829555611429 Delta-E= -0.000000703111 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 56 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.829742916463 IErMin=19 ErrMin= 3.22D-05 ErrMax= 3.63D-05 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.973D-01 0.375D-01-0.523D-01 0.874D-01 0.177D+00-0.147D+00 Coeff-Com: 0.676D-01-0.590D-01-0.427D-01 0.450D-01-0.621D-01-0.253D+00 Coeff-Com: 0.279D+00 0.536D-01-0.123D-01-0.691D-01-0.130D-01-0.374D-01 Coeff-Com: 0.241D+00 0.858D+00 Coeff: -0.973D-01 0.375D-01-0.523D-01 0.874D-01 0.177D+00-0.147D+00 Coeff: 0.676D-01-0.590D-01-0.427D-01 0.450D-01-0.621D-01-0.253D+00 Coeff: 0.279D+00 0.536D-01-0.123D-01-0.691D-01-0.130D-01-0.374D-01 Coeff: 0.241D+00 0.858D+00 RMSDP=1.98D-05 MaxDP=7.60D-04 DE=-7.03D-07 OVMax= 0.00D+00 Cycle 57 Pass 1 IDiag 1: RMSU= 5.18D-07 CP: 1.00D+00 1.83D+00 3.00D+00 3.00D+00 2.58D+00 CP: 1.17D+00 1.65D+00 2.02D+00 2.99D+00 3.00D+00 CP: 3.00D+00 2.09D+00 1.65D+00 1.70D+00 2.92D+00 CP: 2.92D+00 1.72D+00 E= -389.829554698380 Delta-E= 0.000000913049 Rises=F Damp=F DIIS: error= 3.59D-05 at cycle 57 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.829742916463 IErMin=18 ErrMin= 3.22D-05 ErrMax= 3.59D-05 EMaxC= 1.00D-01 BMatC= 2.38D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.858D-02 0.141D-01-0.136D-01 0.621D-01-0.119D+00 0.158D+00 Coeff-Com: -0.549D-01-0.740D-01-0.539D-02-0.269D-01-0.296D+00 0.486D+00 Coeff-Com: -0.629D-01-0.209D+00 0.228D+00 0.126D+00-0.660D+00 0.266D+00 Coeff-Com: 0.312D+01-0.193D+01 Coeff: -0.858D-02 0.141D-01-0.136D-01 0.621D-01-0.119D+00 0.158D+00 Coeff: -0.549D-01-0.740D-01-0.539D-02-0.269D-01-0.296D+00 0.486D+00 Coeff: -0.629D-01-0.209D+00 0.228D+00 0.126D+00-0.660D+00 0.266D+00 Coeff: 0.312D+01-0.193D+01 RMSDP=7.31D-06 MaxDP=3.14D-04 DE= 9.13D-07 OVMax= 0.00D+00 Cycle 58 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 1.86D+00 3.00D+00 3.00D+00 2.58D+00 CP: 1.16D+00 1.66D+00 2.02D+00 2.96D+00 3.00D+00 CP: 3.00D+00 2.06D+00 1.61D+00 1.69D+00 2.83D+00 CP: 2.37D+00 8.04D-01 -2.64D-01 E= -389.829554726094 Delta-E= -0.000000027714 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 58 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -389.829742916463 IErMin=17 ErrMin= 3.22D-05 ErrMax= 3.62D-05 EMaxC= 1.00D-01 BMatC= 2.79D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-02 0.275D-01-0.262D-01-0.600D-01 0.912D-01 0.431D-02 Coeff-Com: -0.440D-01-0.363D-01-0.217D-01-0.422D+00 0.548D+00 0.321D-01 Coeff-Com: -0.183D+00 0.656D-01 0.693D+00-0.478D+00-0.173D+01 0.430D+01 Coeff-Com: -0.821D+01 0.645D+01 Coeff: 0.526D-02 0.275D-01-0.262D-01-0.600D-01 0.912D-01 0.431D-02 Coeff: -0.440D-01-0.363D-01-0.217D-01-0.422D+00 0.548D+00 0.321D-01 Coeff: -0.183D+00 0.656D-01 0.693D+00-0.478D+00-0.173D+01 0.430D+01 Coeff: -0.821D+01 0.645D+01 RMSDP=1.49D-05 MaxDP=9.51D-04 DE=-2.77D-08 OVMax= 0.00D+00 Cycle 59 Pass 1 IDiag 1: RMSU= 4.07D-06 CP: 1.00D+00 1.85D+00 3.00D+00 3.00D+00 2.69D+00 CP: 1.18D+00 1.65D+00 1.96D+00 2.97D+00 3.00D+00 CP: 3.00D+00 1.98D+00 1.53D+00 1.47D+00 2.54D+00 CP: -3.05D-01 -3.00D+00 -3.00D+00 3.00D+00 E= -389.829553044807 Delta-E= 0.000001681287 Rises=F Damp=F DIIS: error= 3.37D-05 at cycle 59 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=16 ErrMin= 3.22D-05 ErrMax= 3.37D-05 EMaxC= 1.00D-01 BMatC= 4.24D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-01-0.119D-01-0.120D+00 0.199D+00-0.482D-01-0.147D+00 Coeff-Com: 0.866D-01-0.892D-02-0.135D+00 0.138D+00 0.759D-01-0.116D+00 Coeff-Com: -0.219D-01 0.151D+00 0.318D+00-0.366D+00-0.173D+01 0.216D+01 Coeff-Com: -0.252D+01 0.306D+01 Coeff: 0.384D-01-0.119D-01-0.120D+00 0.199D+00-0.482D-01-0.147D+00 Coeff: 0.866D-01-0.892D-02-0.135D+00 0.138D+00 0.759D-01-0.116D+00 Coeff: -0.219D-01 0.151D+00 0.318D+00-0.366D+00-0.173D+01 0.216D+01 Coeff: -0.252D+01 0.306D+01 RMSDP=3.56D-05 MaxDP=1.73D-03 DE= 1.68D-06 OVMax= 0.00D+00 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.829551232615 Delta-E= 0.000001812192 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 60 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 2.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.618D-02 0.234D-01 0.125D-01-0.591D-01-0.735D-01 0.172D+00 Coeff-Com: -0.486D-01 0.322D+00-0.224D+00-0.238D+00 0.314D-01 0.339D+00 Coeff-Com: -0.109D+01-0.682D+00 0.317D+01 0.591D+00 0.780D+01-0.959D+01 Coeff-Com: -0.304D+01 0.359D+01 Coeff: -0.618D-02 0.234D-01 0.125D-01-0.591D-01-0.735D-01 0.172D+00 Coeff: -0.486D-01 0.322D+00-0.224D+00-0.238D+00 0.314D-01 0.339D+00 Coeff: -0.109D+01-0.682D+00 0.317D+01 0.591D+00 0.780D+01-0.959D+01 Coeff: -0.304D+01 0.359D+01 RMSDP=3.68D-05 MaxDP=2.32D-03 DE= 1.81D-06 OVMax= 0.00D+00 Cycle 61 Pass 1 IDiag 1: RMSU= 3.68D-05 CP: 1.00D+00 E= -389.829550720230 Delta-E= 0.000000512385 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 61 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 1.00D-07 BMatP= 1.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.233D-01 0.201D-02 0.439D-01-0.682D-01-0.198D-01 Coeff-Com: 0.666D-01-0.632D-01-0.831D-03 0.669D-01 0.832D-01-0.116D+00 Coeff-Com: -0.281D+00-0.132D+00 0.194D+01-0.333D+01 0.277D+01-0.115D+01 Coeff-Com: -0.250D+00 0.144D+01 Coeff: -0.288D-01 0.233D-01 0.201D-02 0.439D-01-0.682D-01-0.198D-01 Coeff: 0.666D-01-0.632D-01-0.831D-03 0.669D-01 0.832D-01-0.116D+00 Coeff: -0.281D+00-0.132D+00 0.194D+01-0.333D+01 0.277D+01-0.115D+01 Coeff: -0.250D+00 0.144D+01 RMSDP=2.67D-05 MaxDP=1.08D-03 DE= 5.12D-07 OVMax= 0.00D+00 Cycle 62 Pass 1 IDiag 1: RMSU= 2.60D-05 CP: 1.00D+00 8.32D-01 E= -389.829550105851 Delta-E= 0.000000614378 Rises=F Damp=F DIIS: error= 8.70D-06 at cycle 62 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 8.70D-06 ErrMax= 8.70D-06 EMaxC= 1.00D-01 BMatC= 2.84D-08 BMatP= 1.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-01-0.704D-02 0.563D-01-0.237D-01 0.669D-02 0.614D-01 Coeff-Com: -0.184D-01-0.111D+00 0.596D-01-0.598D-01-0.184D-01 0.544D+00 Coeff-Com: -0.177D+00-0.252D+01 0.140D+01 0.198D+00 0.120D+01-0.542D+00 Coeff-Com: -0.109D+01 0.206D+01 Coeff: -0.155D-01-0.704D-02 0.563D-01-0.237D-01 0.669D-02 0.614D-01 Coeff: -0.184D-01-0.111D+00 0.596D-01-0.598D-01-0.184D-01 0.544D+00 Coeff: -0.177D+00-0.252D+01 0.140D+01 0.198D+00 0.120D+01-0.542D+00 Coeff: -0.109D+01 0.206D+01 RMSDP=7.79D-06 MaxDP=3.39D-04 DE= 6.14D-07 OVMax= 0.00D+00 Cycle 63 Pass 1 IDiag 1: RMSU= 2.62D-06 CP: 1.00D+00 8.76D-01 1.28D+00 E= -389.829550142437 Delta-E= -0.000000036586 Rises=F Damp=F DIIS: error= 9.75D-06 at cycle 63 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=19 ErrMin= 8.70D-06 ErrMax= 9.75D-06 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01 0.202D-01 0.398D-02-0.185D-01 0.227D-01 0.313D-01 Coeff-Com: -0.634D-01 0.170D-02 0.489D-02-0.949D-01 0.166D+00 0.432D+00 Coeff-Com: -0.142D+01 0.145D+01-0.862D+00 0.342D+00 0.248D+00-0.760D+00 Coeff-Com: 0.111D+00 0.140D+01 Coeff: -0.100D-01 0.202D-01 0.398D-02-0.185D-01 0.227D-01 0.313D-01 Coeff: -0.634D-01 0.170D-02 0.489D-02-0.949D-01 0.166D+00 0.432D+00 Coeff: -0.142D+01 0.145D+01-0.862D+00 0.342D+00 0.248D+00-0.760D+00 Coeff: 0.111D+00 0.140D+01 RMSDP=3.14D-06 MaxDP=1.99D-04 DE=-3.66D-08 OVMax= 0.00D+00 Cycle 64 Pass 1 IDiag 1: RMSU= 2.13D-06 CP: 1.00D+00 9.30D-01 1.31D+00 1.24D+00 E= -389.829550143531 Delta-E= -0.000000001094 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 64 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 6.68D-06 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.84D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-02-0.210D-01 0.132D-01-0.212D-01 0.150D-01 0.403D-01 Coeff-Com: -0.222D-01 0.162D-01 0.271D-01-0.390D+00 0.222D+00 0.840D+00 Coeff-Com: -0.577D+00 0.246D+00-0.731D+00 0.295D+00 0.554D+00-0.761D+00 Coeff-Com: -0.588D+00 0.184D+01 Coeff: 0.587D-02-0.210D-01 0.132D-01-0.212D-01 0.150D-01 0.403D-01 Coeff: -0.222D-01 0.162D-01 0.271D-01-0.390D+00 0.222D+00 0.840D+00 Coeff: -0.577D+00 0.246D+00-0.731D+00 0.295D+00 0.554D+00-0.761D+00 Coeff: -0.588D+00 0.184D+01 RMSDP=1.14D-05 MaxDP=5.67D-04 DE=-1.09D-09 OVMax= 0.00D+00 Cycle 65 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 1.07D+00 1.02D+00 2.56D-01 3.00D+00 E= -389.829550100349 Delta-E= 0.000000043182 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 65 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 4.25D-06 ErrMax= 4.25D-06 EMaxC= 1.00D-01 BMatC= 5.89D-09 BMatP= 1.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-03 0.469D-02 0.133D-01-0.309D-01 0.982D-02-0.107D-02 Coeff-Com: -0.200D-01 0.932D-01 0.424D-01-0.184D+00-0.667D-01-0.426D+00 Coeff-Com: 0.529D+00 0.174D+00-0.199D+00 0.936D-02 0.292D+00-0.287D+00 Coeff-Com: -0.449D+00 0.150D+01 Coeff: -0.248D-03 0.469D-02 0.133D-01-0.309D-01 0.982D-02-0.107D-02 Coeff: -0.200D-01 0.932D-01 0.424D-01-0.184D+00-0.667D-01-0.426D+00 Coeff: 0.529D+00 0.174D+00-0.199D+00 0.936D-02 0.292D+00-0.287D+00 Coeff: -0.449D+00 0.150D+01 RMSDP=2.92D-06 MaxDP=1.32D-04 DE= 4.32D-08 OVMax= 0.00D+00 Cycle 66 Pass 1 IDiag 1: RMSU= 9.01D-07 CP: 1.00D+00 1.09D+00 1.07D+00 9.21D-01 2.94D+00 CP: 5.12D-01 E= -389.829550102517 Delta-E= -0.000000002168 Rises=F Damp=F DIIS: error= 1.91D-06 at cycle 66 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.91D-06 ErrMax= 1.91D-06 EMaxC= 1.00D-01 BMatC= 7.19D-10 BMatP= 5.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-02 0.518D-02-0.572D-02-0.375D-02 0.144D-01-0.292D-01 Coeff-Com: 0.158D-01 0.186D+00-0.212D+00-0.335D+00-0.339D-01 0.273D+00 Coeff-Com: 0.335D+00-0.229D+00-0.179D+00 0.340D+00 0.128D+00-0.613D+00 Coeff-Com: 0.206D-01 0.132D+01 Coeff: -0.107D-02 0.518D-02-0.572D-02-0.375D-02 0.144D-01-0.292D-01 Coeff: 0.158D-01 0.186D+00-0.212D+00-0.335D+00-0.339D-01 0.273D+00 Coeff: 0.335D+00-0.229D+00-0.179D+00 0.340D+00 0.128D+00-0.613D+00 Coeff: 0.206D-01 0.132D+01 RMSDP=2.32D-06 MaxDP=1.03D-04 DE=-2.17D-09 OVMax= 0.00D+00 Cycle 67 Pass 1 IDiag 1: RMSU= 2.96D-07 CP: 1.00D+00 1.05D+00 1.13D+00 9.46D-01 3.00D+00 CP: 4.97D-01 1.16D+00 E= -389.829550104751 Delta-E= -0.000000002234 Rises=F Damp=F DIIS: error= 1.51D-06 at cycle 67 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.51D-06 ErrMax= 1.51D-06 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 7.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-02-0.476D-02 0.646D-02-0.403D-02 0.226D-01-0.819D-01 Coeff-Com: -0.302D-01 0.114D+00 0.363D-01 0.392D+00-0.428D+00-0.182D+00 Coeff-Com: 0.182D+00 0.869D-01-0.237D+00 0.444D-01 0.463D+00-0.563D+00 Coeff-Com: -0.879D+00 0.206D+01 Coeff: 0.127D-02-0.476D-02 0.646D-02-0.403D-02 0.226D-01-0.819D-01 Coeff: -0.302D-01 0.114D+00 0.363D-01 0.392D+00-0.428D+00-0.182D+00 Coeff: 0.182D+00 0.869D-01-0.237D+00 0.444D-01 0.463D+00-0.563D+00 Coeff: -0.879D+00 0.206D+01 RMSDP=1.55D-06 MaxDP=8.09D-05 DE=-2.23D-09 OVMax= 0.00D+00 Cycle 68 Pass 1 IDiag 1: RMSU= 3.16D-07 CP: 1.00D+00 1.06D+00 1.10D+00 7.16D-01 3.00D+00 CP: 7.53D-01 8.20D-01 2.34D+00 E= -389.829550104927 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 1.24D-06 at cycle 68 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.24D-06 ErrMax= 1.24D-06 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 4.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-03-0.873D-03-0.569D-02 0.120D-01-0.166D-01-0.229D-02 Coeff-Com: 0.430D-01 0.203D-02 0.112D-01-0.866D-02-0.705D-01 0.405D-01 Coeff-Com: 0.117D-01-0.196D-01-0.565D-01 0.150D+00 0.435D-02-0.483D+00 Coeff-Com: -0.392D+00 0.178D+01 Coeff: 0.295D-03-0.873D-03-0.569D-02 0.120D-01-0.166D-01-0.229D-02 Coeff: 0.430D-01 0.203D-02 0.112D-01-0.866D-02-0.705D-01 0.405D-01 Coeff: 0.117D-01-0.196D-01-0.565D-01 0.150D+00 0.435D-02-0.483D+00 Coeff: -0.392D+00 0.178D+01 RMSDP=3.84D-07 MaxDP=2.67D-05 DE=-1.76D-10 OVMax= 0.00D+00 Cycle 69 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 1.06D+00 1.10D+00 7.67D-01 3.00D+00 CP: 7.25D-01 8.72D-01 3.00D+00 1.18D+00 E= -389.829550105866 Delta-E= -0.000000000939 Rises=F Damp=F DIIS: error= 9.52D-07 at cycle 69 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 9.52D-07 ErrMax= 9.52D-07 EMaxC= 1.00D-01 BMatC= 8.96D-11 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-03-0.411D-02-0.683D-02 0.390D-01 0.270D-01-0.820D-01 Coeff-Com: -0.494D-02-0.317D+00 0.346D+00 0.978D-01-0.120D+00-0.366D-01 Coeff-Com: 0.163D+00-0.749D-01-0.232D+00 0.415D+00 0.366D+00-0.119D+01 Coeff-Com: -0.211D+00 0.183D+01 Coeff: 0.639D-03-0.411D-02-0.683D-02 0.390D-01 0.270D-01-0.820D-01 Coeff: -0.494D-02-0.317D+00 0.346D+00 0.978D-01-0.120D+00-0.366D-01 Coeff: 0.163D+00-0.749D-01-0.232D+00 0.415D+00 0.366D+00-0.119D+01 Coeff: -0.211D+00 0.183D+01 RMSDP=4.64D-07 MaxDP=2.25D-05 DE=-9.39D-10 OVMax= 0.00D+00 Cycle 70 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 1.06D+00 1.09D+00 7.26D-01 3.00D+00 CP: 7.87D-01 8.93D-01 3.00D+00 1.46D+00 2.01D+00 E= -389.829550106389 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 70 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 6.08D-07 ErrMax= 6.08D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 8.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.514D-02-0.243D-01 0.160D-01-0.124D-01-0.156D-02 Coeff-Com: 0.147D+00-0.138D+00-0.184D-01 0.288D-01 0.177D-01-0.589D-01 Coeff-Com: 0.557D-01 0.673D-01-0.187D+00-0.198D+00 0.102D+01-0.705D+00 Coeff-Com: -0.957D+00 0.194D+01 Coeff: -0.153D-03 0.514D-02-0.243D-01 0.160D-01-0.124D-01-0.156D-02 Coeff: 0.147D+00-0.138D+00-0.184D-01 0.288D-01 0.177D-01-0.589D-01 Coeff: 0.557D-01 0.673D-01-0.187D+00-0.198D+00 0.102D+01-0.705D+00 Coeff: -0.957D+00 0.194D+01 RMSDP=6.23D-07 MaxDP=3.10D-05 DE=-5.23D-10 OVMax= 0.00D+00 Cycle 71 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 1.06D+00 1.11D+00 8.33D-01 3.00D+00 CP: 7.25D-01 1.13D+00 3.00D+00 1.05D+00 2.72D+00 CP: 1.29D+00 E= -389.829550106575 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 71 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 2.11D-11 BMatP= 8.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-04 0.669D-03-0.139D-01 0.193D-01 0.762D-02-0.193D-01 Coeff-Com: 0.982D-02-0.153D-01 0.117D-01 0.132D-01-0.564D-02-0.413D-01 Coeff-Com: 0.340D-01 0.528D-01-0.873D-01 0.359D-02-0.160D-01 0.860D-01 Coeff-Com: -0.678D+00 0.164D+01 Coeff: -0.437D-04 0.669D-03-0.139D-01 0.193D-01 0.762D-02-0.193D-01 Coeff: 0.982D-02-0.153D-01 0.117D-01 0.132D-01-0.564D-02-0.413D-01 Coeff: 0.340D-01 0.528D-01-0.873D-01 0.359D-02-0.160D-01 0.860D-01 Coeff: -0.678D+00 0.164D+01 RMSDP=1.80D-07 MaxDP=1.35D-05 DE=-1.86D-10 OVMax= 0.00D+00 Cycle 72 Pass 1 IDiag 1: RMSU= 7.56D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.27D-01 3.00D+00 CP: 7.45D-01 1.11D+00 3.00D+00 1.16D+00 3.00D+00 CP: 1.60D+00 1.19D+00 E= -389.829550106740 Delta-E= -0.000000000166 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 72 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 6.57D-12 BMatP= 2.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D-04-0.617D-03-0.712D-03 0.155D-01-0.375D-01 0.333D-01 Coeff-Com: -0.162D-01 0.785D-02 0.140D-02-0.171D-01 0.191D-01 0.123D-02 Coeff-Com: -0.979D-03-0.281D-01-0.899D-01 0.180D+00 0.195D+00-0.604D+00 Coeff-Com: -0.163D+00 0.151D+01 Coeff: 0.431D-04-0.617D-03-0.712D-03 0.155D-01-0.375D-01 0.333D-01 Coeff: -0.162D-01 0.785D-02 0.140D-02-0.171D-01 0.191D-01 0.123D-02 Coeff: -0.979D-03-0.281D-01-0.899D-01 0.180D+00 0.195D+00-0.604D+00 Coeff: -0.163D+00 0.151D+01 RMSDP=1.29D-07 MaxDP=6.58D-06 DE=-1.66D-10 OVMax= 0.00D+00 Cycle 73 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.48D-01 3.00D+00 CP: 7.37D-01 1.16D+00 3.00D+00 1.11D+00 3.00D+00 CP: 1.61D+00 1.52D+00 1.93D+00 E= -389.829550106790 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 1.44D-07 at cycle 73 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.44D-07 ErrMax= 1.44D-07 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 6.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-05-0.602D-03 0.476D-02-0.218D-02-0.692D-02 0.440D-02 Coeff-Com: -0.155D-02 0.405D-02-0.192D-02-0.300D-02 0.308D-02 0.374D-02 Coeff-Com: -0.466D-02 0.114D-01 0.564D-02-0.395D-01 0.145D+00-0.387D+00 Coeff-Com: 0.123D+00 0.114D+01 Coeff: 0.225D-05-0.602D-03 0.476D-02-0.218D-02-0.692D-02 0.440D-02 Coeff: -0.155D-02 0.405D-02-0.192D-02-0.300D-02 0.308D-02 0.374D-02 Coeff: -0.466D-02 0.114D-01 0.564D-02-0.395D-01 0.145D+00-0.387D+00 Coeff: 0.123D+00 0.114D+01 RMSDP=5.69D-08 MaxDP=4.18D-06 DE=-4.96D-11 OVMax= 0.00D+00 Cycle 74 Pass 1 IDiag 1: RMSU= 1.74D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.53D-01 3.00D+00 CP: 7.31D-01 1.17D+00 3.00D+00 1.10D+00 3.00D+00 CP: 1.69D+00 1.69D+00 2.30D+00 1.27D+00 E= -389.829550106836 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 74 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 3.40D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04 0.341D-03-0.113D-04-0.100D-01 0.202D-01-0.172D-01 Coeff-Com: 0.128D-01-0.861D-02 0.167D-02 0.691D-02-0.819D-02-0.609D-02 Coeff-Com: 0.636D-02 0.708D-02-0.678D-01 0.148D+00 0.206D+00-0.621D+00 Coeff-Com: -0.734D+00 0.206D+01 Coeff: 0.163D-04 0.341D-03-0.113D-04-0.100D-01 0.202D-01-0.172D-01 Coeff: 0.128D-01-0.861D-02 0.167D-02 0.691D-02-0.819D-02-0.609D-02 Coeff: 0.636D-02 0.708D-02-0.678D-01 0.148D+00 0.206D+00-0.621D+00 Coeff: -0.734D+00 0.206D+01 RMSDP=5.54D-08 MaxDP=4.57D-06 DE=-4.59D-11 OVMax= 0.00D+00 Cycle 75 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.55D-01 3.00D+00 CP: 7.37D-01 1.17D+00 3.00D+00 1.12D+00 3.00D+00 CP: 1.73D+00 1.81D+00 2.72D+00 1.60D+00 2.18D+00 E= -389.829550106894 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 75 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=19 ErrMin= 1.24D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 2.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-05 0.448D-03-0.202D-02-0.934D-03 0.643D-02-0.471D-02 Coeff-Com: 0.993D-03-0.254D-02 0.344D-02 0.791D-03-0.303D-02-0.300D-02 Coeff-Com: 0.446D-02-0.204D-01-0.126D+00 0.392D+00 0.216D-01-0.894D+00 Coeff-Com: -0.281D+00 0.191D+01 Coeff: 0.805D-05 0.448D-03-0.202D-02-0.934D-03 0.643D-02-0.471D-02 Coeff: 0.993D-03-0.254D-02 0.344D-02 0.791D-03-0.303D-02-0.300D-02 Coeff: 0.446D-02-0.204D-01-0.126D+00 0.392D+00 0.216D-01-0.894D+00 Coeff: -0.281D+00 0.191D+01 RMSDP=5.73D-08 MaxDP=5.98D-06 DE=-5.78D-11 OVMax= 0.00D+00 Cycle 76 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.59D-01 3.00D+00 CP: 7.38D-01 1.18D+00 3.00D+00 1.14D+00 3.00D+00 CP: 1.81D+00 1.95D+00 3.00D+00 2.02D+00 3.00D+00 CP: 2.39D+00 E= -389.829550106933 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 76 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 9.87D-08 ErrMax= 9.87D-08 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-04-0.339D-03 0.262D-03 0.749D-02-0.922D-02 0.107D-01 Coeff-Com: -0.121D-01 0.460D-02-0.737D-03-0.270D-02 0.628D-02-0.422D-02 Coeff-Com: 0.652D-01-0.224D-01-0.330D+00 0.258D+00 0.104D+01-0.113D+01 Coeff-Com: -0.119D+01 0.231D+01 Coeff: -0.171D-04-0.339D-03 0.262D-03 0.749D-02-0.922D-02 0.107D-01 Coeff: -0.121D-01 0.460D-02-0.737D-03-0.270D-02 0.628D-02-0.422D-02 Coeff: 0.652D-01-0.224D-01-0.330D+00 0.258D+00 0.104D+01-0.113D+01 Coeff: -0.119D+01 0.231D+01 RMSDP=6.99D-08 MaxDP=6.39D-06 DE=-3.96D-11 OVMax= 0.00D+00 Cycle 77 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.00D+00 1.06D+00 1.11D+00 8.64D-01 3.00D+00 CP: 7.34D-01 1.19D+00 3.00D+00 1.17D+00 3.00D+00 CP: 1.87D+00 2.08D+00 3.00D+00 2.44D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -389.829550106964 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 8.04D-08 at cycle 77 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 8.04D-08 ErrMax= 8.04D-08 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-04-0.415D-03 0.129D-02 0.973D-03-0.345D-02 0.822D-02 Coeff-Com: -0.929D-02 0.433D-02-0.212D-02-0.203D-03 0.674D-02-0.722D-02 Coeff-Com: 0.138D+00-0.251D+00-0.124D+00 0.893D+00 0.455D-02-0.133D+01 Coeff-Com: -0.218D+00 0.189D+01 Coeff: -0.108D-04-0.415D-03 0.129D-02 0.973D-03-0.345D-02 0.822D-02 Coeff: -0.929D-02 0.433D-02-0.212D-02-0.203D-03 0.674D-02-0.722D-02 Coeff: 0.138D+00-0.251D+00-0.124D+00 0.893D+00 0.455D-02-0.133D+01 Coeff: -0.218D+00 0.189D+01 RMSDP=5.87D-08 MaxDP=5.17D-06 DE=-3.09D-11 OVMax= 0.00D+00 Cycle 78 Pass 1 IDiag 1: RMSU= 2.55D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.59D-01 3.00D+00 CP: 7.38D-01 1.18D+00 3.00D+00 1.21D+00 3.00D+00 CP: 1.91D+00 2.17D+00 3.00D+00 2.76D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.37D+00 E= -389.829550106968 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 6.58D-08 at cycle 78 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 6.58D-08 ErrMax= 6.58D-08 EMaxC= 1.00D-01 BMatC= 6.51D-13 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-05-0.128D-04 0.199D-02-0.282D-02-0.282D-03 0.398D-02 Coeff-Com: -0.499D-02 0.304D-02-0.205D-03-0.191D-02 0.278D-02-0.347D-02 Coeff-Com: 0.132D-01-0.274D-01-0.114D-01-0.539D-01 0.282D+00-0.414D-01 Coeff-Com: -0.121D+01 0.205D+01 Coeff: 0.203D-05-0.128D-04 0.199D-02-0.282D-02-0.282D-03 0.398D-02 Coeff: -0.499D-02 0.304D-02-0.205D-03-0.191D-02 0.278D-02-0.347D-02 Coeff: 0.132D-01-0.274D-01-0.114D-01-0.539D-01 0.282D+00-0.414D-01 Coeff: -0.121D+01 0.205D+01 RMSDP=4.96D-08 MaxDP=4.46D-06 DE=-3.64D-12 OVMax= 0.00D+00 Cycle 79 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.06D+00 1.10D+00 8.56D-01 3.00D+00 CP: 7.40D-01 1.18D+00 3.00D+00 1.24D+00 3.00D+00 CP: 1.95D+00 2.24D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.88D+00 E= -389.829550106975 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.97D-08 at cycle 79 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 4.97D-08 ErrMax= 4.97D-08 EMaxC= 1.00D-01 BMatC= 4.40D-13 BMatP= 6.51D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-05-0.208D-03 0.117D-02-0.111D-02 0.218D-02 0.266D-02 Coeff-Com: -0.492D-02 0.397D-05 0.632D-03-0.477D-03-0.248D-02 0.185D-02 Coeff-Com: 0.187D-01 0.417D-01-0.174D+00-0.868D-01 0.795D+00-0.753D+00 Coeff-Com: -0.980D+00 0.214D+01 Coeff: 0.113D-05-0.208D-03 0.117D-02-0.111D-02 0.218D-02 0.266D-02 Coeff: -0.492D-02 0.397D-05 0.632D-03-0.477D-03-0.248D-02 0.185D-02 Coeff: 0.187D-01 0.417D-01-0.174D+00-0.868D-01 0.795D+00-0.753D+00 Coeff: -0.980D+00 0.214D+01 RMSDP=4.37D-08 MaxDP=3.97D-06 DE=-7.28D-12 OVMax= 0.00D+00 Cycle 80 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -389.829550106984 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 4.11D-08 at cycle 80 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 4.11D-08 ErrMax= 4.11D-08 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 4.40D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.366D-06-0.864D-04-0.201D-03 0.573D-03 0.918D-03 0.247D-02 Coeff-Com: -0.413D-02-0.124D-03 0.846D-03-0.437D-04-0.221D-02 0.248D-02 Coeff-Com: 0.218D+00-0.115D+00-0.371D+00 0.161D+00 0.668D+00-0.105D+01 Coeff-Com: 0.815D-01 0.141D+01 Coeff: 0.366D-06-0.864D-04-0.201D-03 0.573D-03 0.918D-03 0.247D-02 Coeff: -0.413D-02-0.124D-03 0.846D-03-0.437D-04-0.221D-02 0.248D-02 Coeff: 0.218D+00-0.115D+00-0.371D+00 0.161D+00 0.668D+00-0.105D+01 Coeff: 0.815D-01 0.141D+01 RMSDP=2.20D-08 MaxDP=2.05D-06 DE=-8.64D-12 OVMax= 0.00D+00 Cycle 81 Pass 1 IDiag 1: RMSU= 2.20D-08 CP: 1.00D+00 E= -389.829550106981 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.67D-08 at cycle 81 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -389.829742916463 IErMin=20 ErrMin= 3.67D-08 ErrMax= 3.67D-08 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.17D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.36D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-9.77D-15 Inversion failed. Reducing to 18 matrices. Coeff-Com: -0.903D-05-0.561D-04 0.169D-03 0.353D-03-0.300D-03 0.335D-02 Coeff-Com: -0.394D-02 0.302D-03 0.587D-03-0.791D-03-0.828D-04-0.149D-03 Coeff-Com: -0.183D+00 0.210D+00 0.301D+00-0.525D+00-0.588D+00 0.179D+01 Coeff: -0.903D-05-0.561D-04 0.169D-03 0.353D-03-0.300D-03 0.335D-02 Coeff: -0.394D-02 0.302D-03 0.587D-03-0.791D-03-0.828D-04-0.149D-03 Coeff: -0.183D+00 0.210D+00 0.301D+00-0.525D+00-0.588D+00 0.179D+01 RMSDP=2.51D-08 MaxDP=2.19D-06 DE= 3.18D-12 OVMax= 0.00D+00 Cycle 82 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 1.92D+00 E= -389.829550106984 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.53D-08 at cycle 82 NSaved= 19. NSaved=19 IEnMin= 1 EnMin= -389.829742916463 IErMin=19 ErrMin= 3.53D-08 ErrMax= 3.53D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 2.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-4.03D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.27D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.27D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.34D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.377D-05-0.702D-04 0.157D-03 0.152D-03 0.276D-03 0.261D-02 Coeff-Com: -0.369D-02 0.316D-03 0.685D-03-0.599D-03-0.945D-03 0.914D-03 Coeff-Com: -0.420D+00 0.415D+00 0.101D+01 Coeff: -0.377D-05-0.702D-04 0.157D-03 0.152D-03 0.276D-03 0.261D-02 Coeff: -0.369D-02 0.316D-03 0.685D-03-0.599D-03-0.945D-03 0.914D-03 Coeff: -0.420D+00 0.415D+00 0.101D+01 RMSDP=1.13D-08 MaxDP=1.02D-06 DE=-3.18D-12 OVMax= 0.00D+00 Cycle 83 Pass 1 IDiag 1: RMSU= 3.33D-09 CP: 1.00D+00 2.39D+00 1.18D+00 E= -389.829550106981 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.65D-08 at cycle 83 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -389.829742916463 IErMin=15 ErrMin= 3.53D-08 ErrMax= 3.65D-08 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 2.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.07D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.183D-05-0.616D-04 0.103D-03 0.123D-03 0.314D-03 0.250D-02 Coeff-Com: -0.368D-02 0.421D-03 0.707D-03-0.592D-03-0.877D-03 0.983D-03 Coeff-Com: -0.272D+00 0.136D+01-0.832D-01 Coeff: -0.183D-05-0.616D-04 0.103D-03 0.123D-03 0.314D-03 0.250D-02 Coeff: -0.368D-02 0.421D-03 0.707D-03-0.592D-03-0.877D-03 0.983D-03 Coeff: -0.272D+00 0.136D+01-0.832D-01 RMSDP=1.95D-09 MaxDP=1.38D-07 DE= 3.18D-12 OVMax= 0.00D+00 SCF Done: E(UHF) = -389.829550107 A.U. after 83 cycles Convg = 0.1950D-08 -V/T = 0.9467 S**2 = 0.7526 KE=-7.311348541444D+03 PE= 2.552715159254D-07 EE= 3.579017291106D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 Leave Link 502 at Sun May 25 09:55:43 2008, MaxMem= 524288000 cpu: 102.8 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l801.exe) Range of M.O.s used for correlation: 1 242 NBasis= 242 NAE= 134 NBE= 133 NFC= 0 NFV= 0 NROrb= 242 NOA= 134 NOB= 133 NVA= 108 NVB= 109 Leave Link 801 at Sun May 25 09:55:43 2008, MaxMem= 524288000 cpu: 0.0 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l914.exe) UHF ground state MDV= 524288000 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Would need an additional 801347713 words for in-memory AO integral storage. Making orbital integer symmetry assigments: Orbital symmetries: 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) 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) 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) 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) 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 800 roots to seek: 400 dimension of matrix: 28969 Iteration 1 Dimension 400 NMult 400 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 400 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. New state 1 was old state 2 New state 2 was old state 7 New state 3 was old state 14 New state 4 was old state 2 New state 5 was old state 9 New state 6 was old state 8 New state 7 was old state 6 New state 8 was old state 18 New state 9 was old state 19 New state 10 was old state 35 New state 11 was old state 4 New state 12 was old state 5 New state 14 was old state 20 New state 15 was old state 33 New state 16 was old state 3 New state 17 was old state 10 New state 18 was old state 44 New state 19 was old state 28 New state 20 was old state 62 New state 21 was old state 33 New state 22 was old state 11 New state 23 was old state 225 New state 24 was old state 30 New state 25 was old state 52 New state 26 was old state 137 New state 27 was old state 29 New state 28 was old state 15 New state 29 was old state 16 New state 30 was old state 27 New state 31 was old state 27 New state 32 was old state 21 New state 33 was old state 22 New state 34 was old state 84 New state 35 was old state 125 New state 36 was old state 12 New state 37 was old state 17 New state 38 was old state 39 New state 39 was old state 36 New state 40 was old state 39 New state 41 was old state 40 New state 42 was old state 51 New state 43 was old state 31 New state 44 was old state 54 New state 45 was old state 61 New state 46 was old state 66 New state 47 was old state 55 New state 48 was old state 56 New state 49 was old state 23 New state 50 was old state 54 New state 51 was old state 194 New state 52 was old state 66 New state 53 was old state 43 New state 54 was old state 44 New state 55 was old state 42 New state 56 was old state 24 New state 57 was old state 25 New state 58 was old state 397 New state 59 was old state 194 New state 60 was old state 92 New state 61 was old state 145 New state 62 was old state 84 New state 63 was old state 64 New state 64 was old state 63 New state 65 was old state 72 New state 66 was old state 91 New state 67 was old state 92 New state 68 was old state 47 New state 69 was old state 46 New state 70 was old state 47 New state 71 was old state 92 New state 72 was old state 47 New state 73 was old state 74 New state 74 was old state 90 New state 75 was old state 126 New state 76 was old state 87 New state 77 was old state 96 New state 78 was old state 125 New state 79 was old state 54 New state 80 was old state 209 New state 81 was old state 292 New state 82 was old state 196 New state 83 was old state 49 New state 84 was old state 50 New state 85 was old state 145 New state 86 was old state 209 New state 87 was old state 38 New state 88 was old state 291 New state 89 was old state 70 New state 90 was old state 196 New state 91 was old state 71 New state 92 was old state 136 New state 93 was old state 136 New state 94 was old state 169 New state 95 was old state 167 New state 96 was old state 169 New state 97 was old state 148 New state 98 was old state 88 New state 99 was old state 114 New state 100 was old state 34 Excitation Energies [eV] at current iteration: Root 1 : -0.122752288198269 Root 2 : -0.106513663504896 Root 3 : 0.308345397103509 Root 4 : 0.399590056017277 Root 5 : 1.175248848808944 Root 6 : 1.249305927304315 Root 7 : 1.272380754949498 Root 8 : 1.444723710208868 Root 9 : 1.618111811332464 Root 10 : 1.703001503683503 Root 11 : 1.903694921749528 Root 12 : 1.903778928754400 Root 13 : 1.949970173653682 Root 14 : 1.992849465247272 Root 15 : 2.019000402301836 Root 16 : 2.053375045550365 Root 17 : 2.072747531873298 Root 18 : 2.278710952685431 Root 19 : 2.387317489369047 Root 20 : 2.387807887697410 Root 21 : 2.395121553392707 Root 22 : 2.485058180817873 Root 23 : 2.703688439839238 Root 24 : 2.729885910493688 Root 25 : 2.749064069305854 Root 26 : 2.751636943877805 Root 27 : 2.761896543585041 Root 28 : 2.899827624290568 Root 29 : 2.902100834147398 Root 30 : 2.929024943828915 Root 31 : 2.957210623980260 Root 32 : 3.058648846060949 Root 33 : 3.059626998356989 Root 34 : 3.083232925358021 Root 35 : 3.104127478179241 Root 36 : 3.176575771860136 Root 37 : 3.223568627339165 Root 38 : 3.248162598720682 Root 39 : 3.254147887436553 Root 40 : 3.293766816068536 Root 41 : 3.319548069965558 Root 42 : 3.379344270031645 Root 43 : 3.451184027713882 Root 44 : 3.501649434337776 Root 45 : 3.504181487189270 Root 46 : 3.554496006879078 Root 47 : 3.565676216054678 Root 48 : 3.608000182826705 Root 49 : 3.615922500725819 Root 50 : 3.640942752108180 Root 51 : 3.677206473946346 Root 52 : 3.701401407987966 Root 53 : 3.708617937442561 Root 54 : 3.718816839725957 Root 55 : 3.740042434364080 Root 56 : 3.782524556344086 Root 57 : 3.783101219937554 Root 58 : 3.832876455245915 Root 59 : 3.868286009647852 Root 60 : 3.869241600910342 Root 61 : 3.878771676053351 Root 62 : 3.889074887628509 Root 63 : 3.931012167854257 Root 64 : 3.933121394952331 Root 65 : 3.946987261506063 Root 66 : 4.064035953111147 Root 67 : 4.072483942586317 Root 68 : 4.075122765591000 Root 69 : 4.083534134573780 Root 70 : 4.087584239027513 Root 71 : 4.115037939814616 Root 72 : 4.122153969833638 Root 73 : 4.153998648632248 Root 74 : 4.163378014942628 Root 75 : 4.173096676871068 Root 76 : 4.201326739488458 Root 77 : 4.233109972265200 Root 78 : 4.259599234763082 Root 79 : 4.291252844325832 Root 80 : 4.323636333695962 Root 81 : 4.357088968808450 Root 82 : 4.397905850798990 Root 83 : 4.461270493082058 Root 84 : 4.461362485005873 Root 85 : 4.497402873224828 Root 86 : 4.501210505744020 Root 87 : 4.536862127015784 Root 88 : 4.551909331227613 Root 89 : 4.576283137543379 Root 90 : 4.582532140175969 Root 91 : 4.598231317714424 Root 92 : 4.691071070246833 Root 93 : 4.708294178645911 Root 94 : 4.721157048866683 Root 95 : 4.724039431332696 Root 96 : 4.725586941287003 Root 97 : 4.750319606483767 Root 98 : 4.758629335935646 Root 99 : 4.764382861945543 Root 100 : 4.772928674426796 Root 101 : 4.774922877898455 Root 102 : 4.790449358924102 Root 103 : 4.794643906756313 Root 104 : 4.798631340261917 Root 105 : 4.807304103823008 Root 106 : 4.816921451695863 Root 107 : 4.822129655758433 Root 108 : 4.842829632065674 Root 109 : 4.843673026379434 Root 110 : 4.844713530866694 Root 111 : 4.879850820169234 Root 112 : 4.881332970302640 Root 113 : 4.899344145511726 Root 114 : 4.926319712668595 Root 115 : 4.942376030262728 Root 116 : 4.955191623818828 Root 117 : 4.960472474697380 Root 118 : 4.979338629915286 Root 119 : 4.983867066093022 Root 120 : 4.992889051655552 Root 121 : 5.010061873283766 Root 122 : 5.011599535856932 Root 123 : 5.027499327658327 Root 124 : 5.048602754205474 Root 125 : 5.053984636811514 Root 126 : 5.076710081129207 Root 127 : 5.078005752299181 Root 128 : 5.085944916250853 Root 129 : 5.102680270996107 Root 130 : 5.107435633607677 Root 131 : 5.121885808694766 Root 132 : 5.140420579067897 Root 133 : 5.150255250523406 Root 134 : 5.176377275028967 Root 135 : 5.205925131590073 Root 136 : 5.206463698529484 Root 137 : 5.215602630906221 Root 138 : 5.237433139113917 Root 139 : 5.243143798431435 Root 140 : 5.265927278535819 Root 141 : 5.278427738626652 Root 142 : 5.280630634876672 Root 143 : 5.292540080589426 Root 144 : 5.292750691909561 Root 145 : 5.331225747297736 Root 146 : 5.334121773452058 Root 147 : 5.346753593556283 Root 148 : 5.348393684494568 Root 149 : 5.351028844900480 Root 150 : 5.361358894020497 Root 151 : 5.363154227984059 Root 152 : 5.371718641385487 Root 153 : 5.384179741584364 Root 154 : 5.384232048777025 Root 155 : 5.386502206202450 Root 156 : 5.402538698915457 Root 157 : 5.427972682906091 Root 158 : 5.434774643104121 Root 159 : 5.474533990365619 Root 160 : 5.488929161329601 Root 161 : 5.496837231870574 Root 162 : 5.512478025097374 Root 163 : 5.523420247047317 Root 164 : 5.526549284680623 Root 165 : 5.529763210774379 Root 166 : 5.531285716299833 Root 167 : 5.556726194236616 Root 168 : 5.563481563728985 Root 169 : 5.589361170819792 Root 170 : 5.615510419214556 Root 171 : 5.643838414453279 Root 172 : 5.648164011454389 Root 173 : 5.652724928104542 Root 174 : 5.675185746009024 Root 175 : 5.690751204016906 Root 176 : 5.692007156920756 Root 177 : 5.695045584090014 Root 178 : 5.696038898604208 Root 179 : 5.739475269300865 Root 180 : 5.744969781998345 Root 181 : 5.750987239274072 Root 182 : 5.758618276814579 Root 183 : 5.763485574250208 Root 184 : 5.768218349223372 Root 185 : 5.799664945276180 Root 186 : 5.799906528849992 Root 187 : 5.832865641639638 Root 188 : 5.859783394613791 Root 189 : 5.885176202896882 Root 190 : 5.905756345511301 Root 191 : 5.910818390597934 Root 192 : 5.917133785714850 Root 193 : 5.924175951934434 Root 194 : 5.934705769783060 Root 195 : 5.952447732714728 Root 196 : 5.963909557490116 Root 197 : 5.980619339712042 Root 198 : 5.984565210413975 Root 199 : 5.985305918968796 Root 200 : 5.998568618635442 Root 201 : 6.014441346634178 Root 202 : 6.032848301490837 Root 203 : 6.035287831707126 Root 204 : 6.046159126639419 Root 205 : 6.050149594476558 Root 206 : 6.054498447433461 Root 207 : 6.054571105590155 Root 208 : 6.055698666662359 Root 209 : 6.077788686973591 Root 210 : 6.083917816493850 Root 211 : 6.097069599548775 Root 212 : 6.101782457059534 Root 213 : 6.109873170817612 Root 214 : 6.129715269401061 Root 215 : 6.131153078827110 Root 216 : 6.149329996277644 Root 217 : 6.158129525037604 Root 218 : 6.183060313825724 Root 219 : 6.202546721358691 Root 220 : 6.228867274435702 Root 221 : 6.242466802722570 Root 222 : 6.246073469581801 Root 223 : 6.251066329193821 Root 224 : 6.257753766780263 Root 225 : 6.269536902703234 Root 226 : 6.271411090071453 Root 227 : 6.281834928723505 Root 228 : 6.281868101663564 Root 229 : 6.286405807638216 Root 230 : 6.294884565554975 Root 231 : 6.380955513590473 Root 232 : 6.392227824676676 Root 233 : 6.393158608507540 Root 234 : 6.396850712714667 Root 235 : 6.403189347591184 Root 236 : 6.403281047590040 Root 237 : 6.408527122475973 Root 238 : 6.413026446300017 Root 239 : 6.418614316327687 Root 240 : 6.427268255092774 Root 241 : 6.462388566568376 Root 242 : 6.482133725986180 Root 243 : 6.488682255443076 Root 244 : 6.523063671450722 Root 245 : 6.533083986850034 Root 246 : 6.536445193063987 Root 247 : 6.539050775578965 Root 248 : 6.540015438519850 Root 249 : 6.553762239377299 Root 250 : 6.555734129052072 Root 251 : 6.575591630856877 Root 252 : 6.580543693720511 Root 253 : 6.582964218048583 Root 254 : 6.583009622032250 Root 255 : 6.585816329389212 Root 256 : 6.590092830492486 Root 257 : 6.604866095373411 Root 258 : 6.619484283104812 Root 259 : 6.650469228285781 Root 260 : 6.659947800064147 Root 261 : 6.660972595356806 Root 262 : 6.665651422390168 Root 263 : 6.671121587804755 Root 264 : 6.679307730413408 Root 265 : 6.684914174992388 Root 266 : 6.699377184378162 Root 267 : 6.707897111736426 Root 268 : 6.746037589899313 Root 269 : 6.746541095289491 Root 270 : 6.755822133637307 Root 271 : 6.757323213128068 Root 272 : 6.778400659116717 Root 273 : 6.787157664173225 Root 274 : 6.801513514380354 Root 275 : 6.822955884402350 Root 276 : 6.823136768618220 Root 277 : 6.837148565602944 Root 278 : 6.840336872322437 Root 279 : 6.852673432065013 Root 280 : 6.869846017987940 Root 281 : 6.873596178045410 Root 282 : 6.897988099998289 Root 283 : 6.905058700381501 Root 284 : 6.923547093744236 Root 285 : 6.925415766398005 Root 286 : 6.930757721478733 Root 287 : 6.939702897927537 Root 288 : 6.945016311520926 Root 289 : 6.954778686072760 Root 290 : 6.963220229753211 Root 291 : 6.980343817038920 Root 292 : 7.000540410568809 Root 293 : 7.001901274814882 Root 294 : 7.002387043544964 Root 295 : 7.003528342381302 Root 296 : 7.008199184883178 Root 297 : 7.012633225629814 Root 298 : 7.014576705915037 Root 299 : 7.016012084390715 Root 300 : 7.029338727411668 Root 301 : 7.030411583503607 Root 302 : 7.032198377874057 Root 303 : 7.049319883682982 Root 304 : 7.055031534235708 Root 305 : 7.064567250483151 Root 306 : 7.094730047666705 Root 307 : 7.100307268760025 Root 308 : 7.124406483288053 Root 309 : 7.153914546075812 Root 310 : 7.154273306388281 Root 311 : 7.154974204418405 Root 312 : 7.158461982129545 Root 313 : 7.178194154256763 Root 314 : 7.223946374563751 Root 315 : 7.249942871258287 Root 316 : 7.255977413051195 Root 317 : 7.271134982479069 Root 318 : 7.272388492459231 Root 319 : 7.272573491356985 Root 320 : 7.287286984958712 Root 321 : 7.291871427527675 Root 322 : 7.312522381802996 Root 323 : 7.314788542811561 Root 324 : 7.328318246500942 Root 325 : 7.329045362750314 Root 326 : 7.335362925052156 Root 327 : 7.338797012828286 Root 328 : 7.342777708283643 Root 329 : 7.348782265137467 Root 330 : 7.363392449750524 Root 331 : 7.367482130494357 Root 332 : 7.372265379164555 Root 333 : 7.378280377406128 Root 334 : 7.385585502691623 Root 335 : 7.443749882107280 Root 336 : 7.447344810089257 Root 337 : 7.449615127969361 Root 338 : 7.458561003234101 Root 339 : 7.465452806055244 Root 340 : 7.471516716314242 Root 341 : 7.476987601550163 Root 342 : 7.482236606381193 Root 343 : 7.498927960850107 Root 344 : 7.503792833450368 Root 345 : 7.506321948836379 Root 346 : 7.507280942230327 Root 347 : 7.530385766831615 Root 348 : 7.550572369586803 Root 349 : 7.556425990787687 Root 350 : 7.559308333968147 Root 351 : 7.575959684540755 Root 352 : 7.578029924581935 Root 353 : 7.591975644262735 Root 354 : 7.610553134860989 Root 355 : 7.623292126827429 Root 356 : 7.633483394068386 Root 357 : 7.643720256502005 Root 358 : 7.651575686232195 Root 359 : 7.746432096654654 Root 360 : 7.751830534242335 Root 361 : 7.760584074537924 Root 362 : 7.791717241076119 Root 363 : 7.793376774725833 Root 364 : 7.793690705035419 Root 365 : 7.794101417396516 Root 366 : 7.800095801683303 Root 367 : 7.812313906364862 Root 368 : 7.818058835582749 Root 369 : 7.837653049626756 Root 370 : 7.880022536496130 Root 371 : 7.891884828274215 Root 372 : 7.920774637554616 Root 373 : 8.005376479230618 Root 374 : 8.019162250770128 Root 375 : 8.019324052079368 Root 376 : 8.028816037062729 Root 377 : 8.059047019866332 Root 378 : 8.102104457248435 Root 379 : 8.106253418313441 Root 380 : 8.106277754625768 Root 381 : 8.119438920432087 Root 382 : 8.154999133939800 Root 383 : 8.185459895554043 Root 384 : 8.191126793261729 Root 385 : 8.203269704706868 Root 386 : 8.248055079900551 Root 387 : 8.248448386058088 Root 388 : 8.252511710056357 Root 389 : 8.292246374230652 Root 390 : 8.309767863079497 Root 391 : 8.325008434067950 Root 392 : 8.349047290516463 Root 393 : 8.372001007042083 Root 394 : 8.375212756552123 Root 395 : 8.392756817875746 Root 396 : 8.397517136887783 Root 397 : 8.402165777725157 Root 398 : 8.402508036560622 Root 399 : 8.450071972596769 Root 400 : 8.587269764241826 Iteration 2 Dimension 800 NMult 800 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. New state 1 was old state 2 Root 1 not converged, maximum delta is 0.316804803589054 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.339533844357231 Root 3 not converged, maximum delta is 0.127869046015376 Root 4 not converged, maximum delta is 0.009062998366150 New state 5 was old state 7 Root 5 not converged, maximum delta is 0.295550575737003 New state 6 was old state 8 Root 6 not converged, maximum delta is 0.352219822451089 New state 7 was old state 5 Root 7 not converged, maximum delta is 0.029744581426713 New state 8 was old state 6 Root 8 not converged, maximum delta is 0.194826092518004 Root 9 not converged, maximum delta is 0.205814654122459 New state 10 was old state 81 Root 10 not converged, maximum delta is 0.345216907145554 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.063437104661204 New state 12 was old state 13 Root 12 not converged, maximum delta is 0.139975887276392 New state 13 was old state 15 Root 13 not converged, maximum delta is 0.202042428872244 New state 14 was old state 8 Root 14 not converged, maximum delta is 0.330627257147741 New state 15 was old state 11 Root 15 not converged, maximum delta is 0.044435301452236 New state 16 was old state 12 Root 16 not converged, maximum delta is 0.044057227314682 New state 17 was old state 14 Root 17 not converged, maximum delta is 0.041353992136552 New state 18 was old state 88 Root 18 not converged, maximum delta is 0.288725406755211 New state 19 was old state 16 Root 19 not converged, maximum delta is 0.007169597358266 New state 20 was old state 17 Root 20 not converged, maximum delta is 0.044487334424895 New state 21 was old state 18 Root 21 not converged, maximum delta is 0.059264592502521 New state 22 was old state 20 Root 22 not converged, maximum delta is 0.273274610247375 Root 23 not converged, maximum delta is 0.248997052132637 New state 24 was old state 59 Root 24 not converged, maximum delta is 0.396626760496469 New state 25 was old state 21 Root 25 not converged, maximum delta is 0.227588035232048 New state 26 was old state 19 Root 26 not converged, maximum delta is 0.344767317761600 New state 27 was old state 25 Root 27 not converged, maximum delta is 0.192258534555905 New state 28 was old state 34 Root 28 not converged, maximum delta is 0.443540549893206 New state 29 was old state 26 Root 29 not converged, maximum delta is 0.613327316970823 New state 30 was old state 22 Root 30 not converged, maximum delta is 0.025201860822508 New state 31 was old state 35 Root 31 not converged, maximum delta is 0.225917551692660 New state 32 was old state 24 Root 32 not converged, maximum delta is 0.329345984199193 New state 33 was old state 24 Root 33 not converged, maximum delta is 0.217120685247616 New state 34 was old state 27 Root 34 not converged, maximum delta is 0.028294454929067 New state 35 was old state 34 Root 35 not converged, maximum delta is 0.200661053253565 New state 36 was old state 28 Root 36 not converged, maximum delta is 0.034036789319032 New state 37 was old state 29 Root 37 not converged, maximum delta is 0.055390229297824 New state 38 was old state 30 Root 38 not converged, maximum delta is 0.075212302212841 New state 39 was old state 31 Root 39 not converged, maximum delta is 0.013677100354861 New state 40 was old state 35 Root 40 not converged, maximum delta is 0.319858987043155 New state 41 was old state 38 Root 41 not converged, maximum delta is 0.338254285469946 New state 42 was old state 39 Root 42 not converged, maximum delta is 0.439562274298411 New state 43 was old state 32 Root 43 not converged, maximum delta is 0.035349251844571 New state 44 was old state 33 Root 44 not converged, maximum delta is 0.038409474332076 New state 45 was old state 39 Root 45 not converged, maximum delta is 0.247787716512543 New state 46 was old state 58 Root 46 not converged, maximum delta is 0.207527510241166 New state 47 was old state 42 Root 47 not converged, maximum delta is 0.101224951374012 New state 48 was old state 36 Root 48 not converged, maximum delta is 0.007362226798488 New state 49 was old state 40 Root 49 not converged, maximum delta is 0.166637890626447 New state 50 was old state 37 Root 50 not converged, maximum delta is 0.011607334039698 New state 51 was old state 41 Root 51 not converged, maximum delta is 0.171155184559002 New state 52 was old state 44 Root 52 not converged, maximum delta is 0.253515090593972 New state 53 was old state 46 Root 53 not converged, maximum delta is 0.276283222875697 New state 54 was old state 46 Root 54 not converged, maximum delta is 0.247173488291039 New state 55 was old state 45 Root 55 not converged, maximum delta is 0.070513799247676 New state 56 was old state 97 Root 56 not converged, maximum delta is 0.360591282865054 New state 57 was old state 43 Root 57 not converged, maximum delta is 0.008772605612203 New state 58 was old state 54 Root 58 not converged, maximum delta is 0.192331558907248 New state 59 was old state 50 Root 59 not converged, maximum delta is 0.146427873623837 Root 60 not converged, maximum delta is 0.276349701632066 New state 61 was old state 54 Root 61 not converged, maximum delta is 0.264134199105016 New state 62 was old state 47 Root 62 not converged, maximum delta is 0.158827149866963 New state 63 was old state 52 Root 63 not converged, maximum delta is 0.379123315564366 New state 64 was old state 49 Root 64 not converged, maximum delta is 0.078100111001008 New state 65 was old state 75 Root 65 not converged, maximum delta is 0.230197268351711 New state 66 was old state 53 Root 66 not converged, maximum delta is 0.409145218134660 New state 67 was old state 53 Root 67 not converged, maximum delta is 0.222819768099665 New state 68 was old state 62 Root 68 not converged, maximum delta is 0.299279228557395 New state 69 was old state 55 Root 69 not converged, maximum delta is 0.185131156549738 New state 70 was old state 51 Root 70 not converged, maximum delta is 0.249921294170692 New state 71 was old state 56 Root 71 not converged, maximum delta is 0.043696378224982 New state 72 was old state 57 Root 72 not converged, maximum delta is 0.033275303982008 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.323791958377808 New state 74 was old state 66 Root 74 not converged, maximum delta is 0.341631260092563 New state 75 was old state 67 Root 75 not converged, maximum delta is 0.270052900880263 New state 76 was old state 64 Root 76 not converged, maximum delta is 0.107620679418265 New state 77 was old state 63 Root 77 not converged, maximum delta is 0.084305442462506 New state 78 was old state 65 Root 78 not converged, maximum delta is 0.087482134837812 New state 79 was old state 59 Root 79 not converged, maximum delta is 0.335957041074309 New state 80 was old state 65 Root 80 not converged, maximum delta is 0.699090305539773 New state 81 was old state 73 Root 81 not converged, maximum delta is 0.137126652667981 New state 82 was old state 68 Root 82 not converged, maximum delta is 0.400191758633362 New state 83 was old state 70 Root 83 not converged, maximum delta is 0.307900300354585 New state 84 was old state 69 Root 84 not converged, maximum delta is 0.315093250717731 New state 85 was old state 70 Root 85 not converged, maximum delta is 0.172344767798916 New state 86 was old state 77 Root 86 not converged, maximum delta is 0.265357227282413 New state 87 was old state 74 Root 87 not converged, maximum delta is 0.118012962465421 New state 88 was old state 71 Root 88 not converged, maximum delta is 0.222270594865309 New state 89 was old state 76 Root 89 not converged, maximum delta is 0.184770631183390 New state 90 was old state 76 Root 90 not converged, maximum delta is 0.416639907225036 New state 91 was old state 72 Root 91 not converged, maximum delta is 0.301864127283497 New state 92 was old state 79 Root 92 not converged, maximum delta is 0.197939856539141 New state 93 was old state 76 Root 93 not converged, maximum delta is 0.286020326322591 New state 94 was old state 82 Root 94 not converged, maximum delta is 0.313489967540030 No map to state 95 New state 96 was old state 83 Root 96 not converged, maximum delta is 0.882016734714971 New state 97 was old state 78 Root 97 not converged, maximum delta is 0.534097249473899 New state 98 was old state 85 Root 98 not converged, maximum delta is 0.320371399895850 New state 99 was old state 93 Root 99 not converged, maximum delta is 0.425408896139383 New state 100 was old state 84 Root 100 not converged, maximum delta is 0.861668750292123 Excitation Energies [eV] at current iteration: Root 1 : -0.255919964054002 Change is -0.149406300549106 Root 2 : -0.170748829443943 Change is -0.047996541245673 Root 3 : 0.140247057467482 Change is -0.168098339636027 Root 4 : 0.345627676988241 Change is -0.053962379029036 Root 5 : 1.024612327420206 Change is -0.247768427529291 Root 6 : 1.026587871586860 Change is -0.418135838622008 Root 7 : 1.164601817605816 Change is -0.010647031203128 Root 8 : 1.244565349749815 Change is -0.004740577554500 Root 9 : 1.386650425988792 Change is -0.231461385343672 Root 10 : 1.409738685934901 Change is -2.947350282873548 Root 11 : 1.515281023457498 Change is -0.187720480226005 Root 12 : 1.693590963775053 Change is -0.256379209878629 Root 13 : 1.750173253578532 Change is -0.268827148723304 Root 14 : 1.813253799411868 Change is 0.368530089203000 Root 15 : 1.902109552086982 Change is -0.001585369662546 Root 16 : 1.902153628404486 Change is -0.001625300349915 Root 17 : 1.986305311167918 Change is -0.006544154079354 Root 18 : 2.010584721281982 Change is -2.541324609945630 Root 19 : 2.053333314467046 Change is -0.000041731083320 Root 20 : 2.069171248869852 Change is -0.003576283003446 Root 21 : 2.094868862298324 Change is -0.183842090387107 Root 22 : 2.208613395784583 Change is -0.179194491912826 Root 23 : 2.211089281416388 Change is -0.492599158422850 Root 24 : 2.215735724297341 Change is -1.652550285350511 Root 25 : 2.244051964179609 Change is -0.151069589213098 Root 26 : 2.303344919000637 Change is -0.083972570368410 Root 27 : 2.369397431650251 Change is -0.379666637655603 Root 28 : 2.404759735507259 Change is -0.678473189850762 Root 29 : 2.445741306796184 Change is -0.305895637081621 Root 30 : 2.484922424473432 Change is -0.000135756344440 Root 31 : 2.570193416393101 Change is -0.533934061786140 Root 32 : 2.622817683193059 Change is -0.107068227300629 Root 33 : 2.666490419361100 Change is -0.063395491132588 Root 34 : 2.724035748377082 Change is -0.037860795207959 Root 35 : 2.814658476827638 Change is -0.268574448530383 Root 36 : 2.899222589600007 Change is -0.000605034690561 Root 37 : 2.901497874036459 Change is -0.000602960110939 Root 38 : 2.907697206082057 Change is -0.021327737746858 Root 39 : 2.948912860940044 Change is -0.008297763040216 Root 40 : 2.953296350247285 Change is -0.150831127931956 Root 41 : 2.965888256398306 Change is -0.282274342322376 Root 42 : 3.041934331476398 Change is -0.212213555960155 Root 43 : 3.056909825626631 Change is -0.001739020434319 Root 44 : 3.057943813177415 Change is -0.001683185179574 Root 45 : 3.095995179059911 Change is -0.158152708376642 Root 46 : 3.136037699273579 Change is -0.696838755972336 Root 47 : 3.156725213979608 Change is -0.222619056052037 Root 48 : 3.176046431482012 Change is -0.000529340378125 Root 49 : 3.221246544337378 Change is -0.072520271731158 Root 50 : 3.222385425618266 Change is -0.001183201720899 Root 51 : 3.294819602406867 Change is -0.024728467558690 Root 52 : 3.318091670577470 Change is -0.183557763760306 Root 53 : 3.341901209803806 Change is -0.212594797075272 Root 54 : 3.351114423292294 Change is -0.203381583586783 Root 55 : 3.372290013854852 Change is -0.131891473334418 Root 56 : 3.407524546628437 Change is -1.342795059855330 Root 57 : 3.447493596038284 Change is -0.003690431675598 Root 58 : 3.466428996408641 Change is -0.252387843317317 Root 59 : 3.532231796585578 Change is -0.108710955522602 Root 60 : 3.536720803022342 Change is -0.332520797887999 Root 61 : 3.590940113903168 Change is -0.127876725822789 Root 62 : 3.592573808427854 Change is 0.026897592373176 Root 63 : 3.604588255811159 Change is -0.096813152176807 Root 64 : 3.605586457287708 Change is -0.010336043438111 Root 65 : 3.636183485105039 Change is -0.536913191766029 Root 66 : 3.638533478984358 Change is -0.070084458458203 Root 67 : 3.640078810932318 Change is -0.068539126510244 Root 68 : 3.688763235312865 Change is -0.200311652315644 Root 69 : 3.705475852717413 Change is -0.034566581646667 Root 70 : 3.760202814580803 Change is 0.082996340634457 Root 71 : 3.779989354437403 Change is -0.002535201906683 Root 72 : 3.780895226178241 Change is -0.002205993759313 Root 73 : 3.799856836867701 Change is -0.322297132965938 Root 74 : 3.809505236642234 Change is -0.254530716468913 Root 75 : 3.865486571001732 Change is -0.206997371584585 Root 76 : 3.885054628285734 Change is -0.048066766666597 Root 77 : 3.899151669481487 Change is -0.031860498372770 Root 78 : 3.926103018678262 Change is -0.020884242827800 Root 79 : 3.951381545756240 Change is 0.083095536108388 Root 80 : 3.974402226650743 Change is 0.027414965144681 Root 81 : 3.999635238646612 Change is -0.154363409985636 Root 82 : 4.027714414728194 Change is -0.047408350862807 Root 83 : 4.047042408076814 Change is -0.040541830950698 Root 84 : 4.069892668429515 Change is -0.013641466144265 Root 85 : 4.072884256112597 Change is -0.014699982914916 Root 86 : 4.093790767930871 Change is -0.139319204334328 Root 87 : 4.104274316825085 Change is -0.059103698117543 Root 88 : 4.121024706258837 Change is 0.005986766444221 Root 89 : 4.123055284307769 Change is -0.078271455180689 Root 90 : 4.150476720888264 Change is -0.050850018600193 Root 91 : 4.156059380452479 Change is 0.033905410618841 Root 92 : 4.167650592578770 Change is -0.123602251747062 Root 93 : 4.173532460962968 Change is -0.027794278525490 Root 94 : 4.234108888253437 Change is -0.163796962545553 Root 95 : 4.356938373214460 Root 96 : 4.392330077177746 Change is -0.068940415904311 Root 97 : 4.431506253244195 Change is 0.171907018481113 Root 98 : 4.438182668609624 Change is -0.059220204615203 Root 99 : 4.458393632552016 Change is -0.249900546093895 Root 100 : 4.458577974854150 Change is -0.002784510151723 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 CISAX: IP= 4 NPass= 1 NMax= 200. CISAX will form 200 AO SS matrices at one time. NMat=200 NSing=200. New state 5 was old state 6 New state 6 was old state 5 New state 9 was old state 10 New state 10 was old state 9 New state 15 was old state 28 New state 16 was old state 31 New state 17 was old state 15 New state 18 was old state 16 New state 19 was old state 18 New state 20 was old state 17 New state 21 was old state 19 New state 22 was old state 24 New state 23 was old state 20 New state 24 was old state 21 New state 25 was old state 23 New state 26 was old state 22 New state 27 was old state 25 New state 28 was old state 26 New state 29 was old state 27 New state 30 was old state 42 New state 31 was old state 29 New state 32 was old state 30 New state 33 was old state 32 New state 34 was old state 60 New state 35 was old state 33 New state 36 was old state 34 New state 37 was old state 40 New state 38 was old state 35 New state 39 was old state 36 New state 40 was old state 37 New state 41 was old state 38 New state 42 was old state 39 New state 43 was old state 41 New state 44 was old state 65 New state 45 was old state 43 New state 46 was old state 44 New state 47 was old state 45 New state 48 was old state 46 New state 49 was old state 47 New state 50 was old state 48 New state 51 was old state 49 New state 52 was old state 50 New state 53 was old state 56 New state 54 was old state 51 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 55 New state 59 was old state 57 New state 60 was old state 58 New state 61 was old state 59 New state 62 was old state 66 New state 63 was old state 62 New state 64 was old state 96 New state 65 was old state 61 New state 66 was old state 80 New state 67 was old state 63 New state 68 was old state 64 New state 69 was old state 67 New state 70 was old state 68 New state 71 was old state 69 New state 72 was old state 70 New state 74 was old state 71 New state 75 was old state 72 New state 76 was old state 74 New state 77 was old state 75 New state 78 was old state 76 New state 79 was old state 77 New state 80 was old state 79 New state 81 was old state 78 New state 82 was old state 81 New state 83 was old state 95 New state 84 was old state 83 New state 85 was old state 82 New state 86 was old state 85 New state 87 was old state 84 New state 88 was old state 94 New state 89 was old state 86 New state 90 was old state 87 New state 91 was old state 89 New state 92 was old state 88 New state 93 was old state 90 New state 94 was old state 91 New state 95 was old state 93 New state 96 was old state 92 New state 99 was old state 98 Excitation Energies [eV] at current iteration: Root 1 : -0.257949909509847 Root 2 : -0.171764651036027 Root 3 : 0.137465384151087 Root 4 : 0.344941442780189 Root 5 : 0.925799501923301 Root 6 : 1.015457723048581 Root 7 : 1.164099495404679 Root 8 : 1.244270555573750 Root 9 : 1.289766374605277 Root 10 : 1.348854272541741 Root 11 : 1.512113467552962 Root 12 : 1.670706626525951 Root 13 : 1.671875164619338 Root 14 : 1.725916264629692 Root 15 : 1.799565463466563 Root 16 : 1.819598533399331 Root 17 : 1.902028970282416 Root 18 : 1.902126234559631 Root 19 : 1.920073449149682 Root 20 : 1.985770399528746 Root 21 : 2.053332669525683 Root 22 : 2.065191619720296 Root 23 : 2.068862837789583 Root 24 : 2.093291171521296 Root 25 : 2.194313096003786 Root 26 : 2.203160863995128 Root 27 : 2.220999755494380 Root 28 : 2.279807272945439 Root 29 : 2.306965704969553 Root 30 : 2.337395662511597 Root 31 : 2.434129056283959 Root 32 : 2.484880730841001 Root 33 : 2.489935201563915 Root 34 : 2.529307687182138 Root 35 : 2.655182823159703 Root 36 : 2.723100977221719 Root 37 : 2.779661803550727 Root 38 : 2.808157204945127 Root 39 : 2.899179479513387 Root 40 : 2.901428191017599 Root 41 : 2.905283129766028 Root 42 : 2.944867911074268 Root 43 : 2.954959110039350 Root 44 : 2.962993662566539 Root 45 : 3.056729488740515 Root 46 : 3.057734491616090 Root 47 : 3.084709482273228 Root 48 : 3.130397410448853 Root 49 : 3.139611751080449 Root 50 : 3.176045881664234 Root 51 : 3.214704377277022 Root 52 : 3.222379746847188 Root 53 : 3.239229498373452 Root 54 : 3.293475818591292 Root 55 : 3.305869253059535 Root 56 : 3.325436443628285 Root 57 : 3.337269908867284 Root 58 : 3.367955406230495 Root 59 : 3.447336508033178 Root 60 : 3.465060899641521 Root 61 : 3.529046285294324 Root 62 : 3.573487177825644 Root 63 : 3.587562159908435 Root 64 : 3.591586038754304 Root 65 : 3.596379909529964 Root 66 : 3.596959476449572 Root 67 : 3.601643839890899 Root 68 : 3.605182657569977 Root 69 : 3.629894233574436 Root 70 : 3.676526378778461 Root 71 : 3.698796309655456 Root 72 : 3.717934571327751 Root 73 : 3.770677711163513 Root 74 : 3.778713238294522 Root 75 : 3.781361659452959 Root 76 : 3.790926964656870 Root 77 : 3.810241432273422 Root 78 : 3.880652075853917 Root 79 : 3.896699424732959 Root 80 : 3.920001119772072 Root 81 : 3.923854336875761 Root 82 : 3.951190415670699 Root 83 : 3.966337262061462 Root 84 : 3.969760808715779 Root 85 : 3.990999495482169 Root 86 : 4.062707200173809 Root 87 : 4.066256245728571 Root 88 : 4.075400380034677 Root 89 : 4.084981550045953 Root 90 : 4.090439042553299 Root 91 : 4.104793777818074 Root 92 : 4.113724166157343 Root 93 : 4.131999145159505 Root 94 : 4.141061853754303 Root 95 : 4.152847727682601 Root 96 : 4.162756812893070 Root 97 : 4.243380739185757 Root 98 : 4.413821208361942 Root 99 : 4.431936023392459 Root 100 : 4.457204048461215 Iteration 2 Dimension 300 NMult 1100 CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.015225871232058 Root 6 not converged, maximum delta is 0.005938299763592 Root 7 has converged. Root 8 not converged, maximum delta is 0.001104293032540 Root 9 not converged, maximum delta is 0.009634854721009 Root 10 not converged, maximum delta is 0.019673593371582 Root 11 not converged, maximum delta is 0.005057803494596 New state 12 was old state 13 Root 12 not converged, maximum delta is 0.034239371962132 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.026387099505866 Root 14 not converged, maximum delta is 0.031041813160159 New state 15 was old state 16 Root 15 not converged, maximum delta is 0.048080049344264 New state 16 was old state 15 Root 16 not converged, maximum delta is 0.082406880309360 Root 17 not converged, maximum delta is 0.009972807531487 Root 18 not converged, maximum delta is 0.009879546775110 Root 19 not converged, maximum delta is 0.008874241056739 Root 20 not converged, maximum delta is 0.002940108722747 New state 21 was old state 22 Root 21 not converged, maximum delta is 0.059679205648238 New state 22 was old state 21 Root 22 has converged. Root 23 not converged, maximum delta is 0.021899454852829 Root 24 not converged, maximum delta is 0.019681332084280 New state 25 was old state 26 Root 25 not converged, maximum delta is 0.288999651064384 New state 26 was old state 25 Root 26 not converged, maximum delta is 0.044675494954954 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.195893595317435 New state 28 was old state 27 Root 28 not converged, maximum delta is 0.016196083143774 New state 29 was old state 28 Root 29 not converged, maximum delta is 0.023894778565081 New state 30 was old state 29 Root 30 not converged, maximum delta is 0.224123116479994 New state 31 was old state 34 Root 31 not converged, maximum delta is 0.242217380494709 New state 32 was old state 31 Root 32 not converged, maximum delta is 0.010812637288246 New state 33 was old state 32 Root 33 not converged, maximum delta is 0.009228938071403 New state 34 was old state 33 Root 34 not converged, maximum delta is 0.182954488571886 Root 35 not converged, maximum delta is 0.012584579792478 Root 36 not converged, maximum delta is 0.012811006077024 Root 37 not converged, maximum delta is 0.015208723090376 Root 38 not converged, maximum delta is 0.014160509862961 New state 39 was old state 44 Root 39 not converged, maximum delta is 0.288408004591246 New state 40 was old state 39 Root 40 not converged, maximum delta is 0.007552326848248 New state 41 was old state 40 Root 41 not converged, maximum delta is 0.018727484554709 New state 42 was old state 41 Root 42 not converged, maximum delta is 0.027215583558080 New state 43 was old state 42 Root 43 not converged, maximum delta is 0.151155897958960 New state 44 was old state 43 Root 44 not converged, maximum delta is 0.002708834170974 Root 45 not converged, maximum delta is 0.007221580581250 Root 46 not converged, maximum delta is 0.007973907389566 Root 47 not converged, maximum delta is 0.011520727892285 New state 48 was old state 49 Root 48 not converged, maximum delta is 0.046534369751856 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.007146750414491 Root 50 has converged. Root 51 not converged, maximum delta is 0.006388966776912 Root 52 not converged, maximum delta is 0.011666016583329 Root 53 not converged, maximum delta is 0.031717825761983 Root 54 not converged, maximum delta is 0.020818998779093 Root 55 not converged, maximum delta is 0.008546192821570 Root 56 not converged, maximum delta is 0.003417531628222 Root 57 not converged, maximum delta is 0.010581457297701 Root 58 not converged, maximum delta is 0.012769523676969 Root 59 not converged, maximum delta is 0.004426451564485 Root 60 not converged, maximum delta is 0.162991935386914 New state 61 was old state 64 Root 61 not converged, maximum delta is 0.152663475396058 New state 62 was old state 60 Root 62 not converged, maximum delta is 0.405451201386623 New state 63 was old state 61 Root 63 not converged, maximum delta is 0.083337338472486 New state 64 was old state 62 Root 64 not converged, maximum delta is 0.153730248885007 New state 65 was old state 66 Root 65 not converged, maximum delta is 0.232676044849864 New state 66 was old state 63 Root 66 not converged, maximum delta is 0.022605456528125 New state 67 was old state 65 Root 67 not converged, maximum delta is 0.049565371570366 New state 68 was old state 67 Root 68 not converged, maximum delta is 0.065464636766576 New state 69 was old state 68 Root 69 not converged, maximum delta is 0.114712045692700 New state 70 was old state 69 Root 70 not converged, maximum delta is 0.008739775096105 New state 71 was old state 70 Root 71 not converged, maximum delta is 0.042528676991730 New state 72 was old state 71 Root 72 not converged, maximum delta is 0.011305962678969 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.041909624909212 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.069197202812046 New state 75 was old state 74 Root 75 not converged, maximum delta is 0.061031648370168 New state 76 was old state 75 Root 76 not converged, maximum delta is 0.022631469678299 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.106540988237048 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.097503684089796 New state 79 was old state 78 Root 79 not converged, maximum delta is 0.035657909807599 New state 80 was old state 79 Root 80 not converged, maximum delta is 0.015782868870843 Root 81 not converged, maximum delta is 0.057263736242884 New state 82 was old state 83 Root 82 not converged, maximum delta is 0.094794165286471 New state 83 was old state 82 Root 83 not converged, maximum delta is 0.213951222302022 New state 84 was old state 80 Root 84 not converged, maximum delta is 0.323532038415993 New state 85 was old state 84 Root 85 not converged, maximum delta is 0.121045223077557 New state 86 was old state 85 Root 86 not converged, maximum delta is 0.204050934266435 New state 87 was old state 86 Root 87 not converged, maximum delta is 0.225609986237640 New state 88 was old state 87 Root 88 not converged, maximum delta is 0.230337357151256 New state 89 was old state 90 Root 89 not converged, maximum delta is 0.103384244962777 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.157946993359383 Root 91 not converged, maximum delta is 0.063629131505437 Root 92 not converged, maximum delta is 0.022398032711886 New state 93 was old state 94 Root 93 not converged, maximum delta is 0.284483484489260 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.076830896631498 Root 95 not converged, maximum delta is 0.191982971179695 Root 96 not converged, maximum delta is 0.492362479447795 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.180109028810515 New state 98 was old state 64 Root 98 not converged, maximum delta is 0.458529048287571 New state 99 was old state 97 Root 99 not converged, maximum delta is 0.211697802723445 New state 100 was old state 97 Root 100 not converged, maximum delta is 0.514358597074617 Excitation Energies [eV] at current iteration: Root 1 : -0.258003087444979 Change is -0.000053177935132 Root 2 : -0.171786718190096 Change is -0.000022067154070 Root 3 : 0.137400196183345 Change is -0.000065187967743 Root 4 : 0.344911388702874 Change is -0.000030054077315 Root 5 : 0.919927509674581 Change is -0.005871992248721 Root 6 : 1.014674960171555 Change is -0.000782762877026 Root 7 : 1.164084194002594 Change is -0.000015301402085 Root 8 : 1.244250425773933 Change is -0.000020129799817 Root 9 : 1.283725158055634 Change is -0.006041216549643 Root 10 : 1.345127340628359 Change is -0.003726931913382 Root 11 : 1.511941586688667 Change is -0.000171880864296 Root 12 : 1.665415991078006 Change is -0.006459173541331 Root 13 : 1.669085607228251 Change is -0.001621019297701 Root 14 : 1.719922314931295 Change is -0.005993949698398 Root 15 : 1.745333001517994 Change is -0.074265531881338 Root 16 : 1.751015072295546 Change is -0.048550391171016 Root 17 : 1.902008833831986 Change is -0.000020136450430 Root 18 : 1.902117461214316 Change is -0.000008773345315 Root 19 : 1.915752864585504 Change is -0.004320584564178 Root 20 : 1.985678408095273 Change is -0.000091991433473 Root 21 : 2.045935193433065 Change is -0.019256426287231 Root 22 : 2.053332574883713 Change is -0.000000094641971 Root 23 : 2.068796807917335 Change is -0.000066029872248 Root 24 : 2.092045071030111 Change is -0.001246100491185 Root 25 : 2.179642548560520 Change is -0.023518315434608 Root 26 : 2.193128791935138 Change is -0.001184304068649 Root 27 : 2.215088302048665 Change is 0.011927438053537 Root 28 : 2.220047660282917 Change is -0.000952095211463 Root 29 : 2.276021898169588 Change is -0.003785374775851 Root 30 : 2.309350992059706 Change is 0.002385287090153 Root 31 : 2.386213951929934 Change is -0.143093735252205 Root 32 : 2.432546349193320 Change is -0.001582707090639 Root 33 : 2.484872360865742 Change is -0.000008369975258 Root 34 : 2.488498206713459 Change is -0.001436994850456 Root 35 : 2.654582592358863 Change is -0.000600230800840 Root 36 : 2.722580460432292 Change is -0.000520516789427 Root 37 : 2.775527029566118 Change is -0.004134773984608 Root 38 : 2.806877694320935 Change is -0.001279510624192 Root 39 : 2.816602411527825 Change is -0.146391251038715 Root 40 : 2.899168777813645 Change is -0.000010701699742 Root 41 : 2.901406868608014 Change is -0.000021322409585 Root 42 : 2.904715236463127 Change is -0.000567893302901 Root 43 : 2.948699824654895 Change is 0.003831913580627 Root 44 : 2.954182672426396 Change is -0.000776437612954 Root 45 : 3.056711499732097 Change is -0.000017989008419 Root 46 : 3.057722226810305 Change is -0.000012264805785 Root 47 : 3.083576411872155 Change is -0.001133070401073 Root 48 : 3.129434359466294 Change is -0.010177391614155 Root 49 : 3.129959558322769 Change is -0.000437852126084 Root 50 : 3.176045825779141 Change is -0.000000055885092 Root 51 : 3.213712419986788 Change is -0.000991957290234 Root 52 : 3.222374182138939 Change is -0.000005564708249 Root 53 : 3.226409901143450 Change is -0.012819597230002 Root 54 : 3.292891765775886 Change is -0.000584052815406 Root 55 : 3.303944807640082 Change is -0.001924445419452 Root 56 : 3.324198992978693 Change is -0.001237450649592 Root 57 : 3.335607694612325 Change is -0.001662214254959 Root 58 : 3.367354420632655 Change is -0.000600985597840 Root 59 : 3.447309281473991 Change is -0.000027226559187 Root 60 : 3.461516105180922 Change is -0.003544794460599 Root 61 : 3.472932909993627 Change is -0.118653128760676 Root 62 : 3.479360654639458 Change is 0.014299754997937 Root 63 : 3.531290623761796 Change is 0.002244338467472 Root 64 : 3.570043366314869 Change is -0.003443811510775 Root 65 : 3.570750482911120 Change is -0.026208993538451 Root 66 : 3.586777908398464 Change is -0.000784251509971 Root 67 : 3.596128450784182 Change is -0.000251458745781 Root 68 : 3.602008038251505 Change is 0.000364198360606 Root 69 : 3.604055052416357 Change is -0.001127605153620 Root 70 : 3.627926637503549 Change is -0.001967596070887 Root 71 : 3.676991757686283 Change is 0.000465378907822 Root 72 : 3.698425427728352 Change is -0.000370881927103 Root 73 : 3.717250702089159 Change is -0.000683869238591 Root 74 : 3.772642620018783 Change is 0.001964908855270 Root 75 : 3.777766150840317 Change is -0.000947087454205 Root 76 : 3.781487824858139 Change is 0.000126165405180 Root 77 : 3.787594443657456 Change is -0.003332520999414 Root 78 : 3.812649588555546 Change is 0.002408156282123 Root 79 : 3.880733591568527 Change is 0.000081515714610 Root 80 : 3.896426321810308 Change is -0.000273102922652 Root 81 : 3.921629660236664 Change is -0.002224676639097 Root 82 : 3.939508541992120 Change is -0.026828720069343 Root 83 : 3.941975404243395 Change is -0.009215011427304 Root 84 : 3.953476155401532 Change is 0.033475035629460 Root 85 : 3.965175559627297 Change is -0.004585249088481 Root 86 : 4.005964687139264 Change is 0.014965191657094 Root 87 : 4.063361410645592 Change is 0.000654210471783 Root 88 : 4.065272632189057 Change is -0.000983613539514 Root 89 : 4.082233071708663 Change is -0.008205970844635 Root 90 : 4.082380809955032 Change is -0.002600740090920 Root 91 : 4.102295189686298 Change is -0.002498588131775 Root 92 : 4.110725948976950 Change is -0.002998217180394 Root 93 : 4.123121376988352 Change is -0.017940476765952 Root 94 : 4.130195001380510 Change is -0.001804143778996 Root 95 : 4.150858040595902 Change is -0.001989687086699 Root 96 : 4.152636787812863 Change is -0.010120025080207 Root 97 : 4.167465283873823 Change is 0.004708470980753 Root 98 : 4.209082890689625 Change is 0.617496851935321 Root 99 : 4.247669543458634 Change is 0.004288804272876 Root 100 : 4.262949290666675 Change is 0.019568551480918 Iteration 3 Dimension 393 NMult 1193 CISAX: IP= 4 NPass= 1 NMax= 93. CISAX will form 93 AO SS matrices at one time. NMat= 93 NSing= 93. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.001811975646247 Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.003670289152147 Root 11 has converged. Root 12 not converged, maximum delta is 0.007654449881516 Root 13 not converged, maximum delta is 0.003512228106192 Root 14 not converged, maximum delta is 0.010867989542087 Root 15 not converged, maximum delta is 0.085110016504499 Root 16 not converged, maximum delta is 0.092373003986344 Root 17 not converged, maximum delta is 0.001371039715220 Root 18 not converged, maximum delta is 0.001359358912816 Root 19 not converged, maximum delta is 0.001127665538769 Root 20 not converged, maximum delta is 0.001068548068435 Root 21 not converged, maximum delta is 0.026201111513902 Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.006432209760983 Root 25 not converged, maximum delta is 0.050715877537014 Root 26 not converged, maximum delta is 0.016214572971143 Root 27 not converged, maximum delta is 0.072168122461267 Root 28 not converged, maximum delta is 0.013088117009090 Root 29 not converged, maximum delta is 0.003644782920185 Root 30 not converged, maximum delta is 0.011545175926556 Root 31 not converged, maximum delta is 0.036422138058206 Root 32 not converged, maximum delta is 0.002089939510437 Root 33 not converged, maximum delta is 0.003627116135401 Root 34 not converged, maximum delta is 0.009722423744865 Root 35 not converged, maximum delta is 0.001243742328344 Root 36 not converged, maximum delta is 0.004418328597845 Root 37 not converged, maximum delta is 0.002333298100540 New state 38 was old state 39 Root 38 not converged, maximum delta is 0.023243904105513 New state 39 was old state 38 Root 39 not converged, maximum delta is 0.004835738583796 Root 40 has converged. Root 41 not converged, maximum delta is 0.001238708062951 Root 42 not converged, maximum delta is 0.001733696323086 Root 43 not converged, maximum delta is 0.002795263083918 Root 44 has converged. Root 45 has converged. Root 46 not converged, maximum delta is 0.001082685772332 Root 47 not converged, maximum delta is 0.012468614781515 Root 48 not converged, maximum delta is 0.007449114096065 Root 49 not converged, maximum delta is 0.006659817569200 Root 50 has converged. Root 51 not converged, maximum delta is 0.001336998422422 Root 52 not converged, maximum delta is 0.013020707594057 Root 53 not converged, maximum delta is 0.089021118728006 New state 54 was old state 62 Root 54 not converged, maximum delta is 0.195470602001440 New state 55 was old state 54 Root 55 not converged, maximum delta is 0.038415856967148 New state 56 was old state 55 Root 56 not converged, maximum delta is 0.004639793275168 New state 57 was old state 56 Root 57 not converged, maximum delta is 0.001000806566043 New state 58 was old state 57 Root 58 not converged, maximum delta is 0.003286384098809 New state 59 was old state 58 Root 59 not converged, maximum delta is 0.008650058545012 New state 60 was old state 61 Root 60 not converged, maximum delta is 0.108018901136715 New state 61 was old state 59 Root 61 not converged, maximum delta is 0.003576745063898 New state 62 was old state 60 Root 62 not converged, maximum delta is 0.159886831600400 Root 63 not converged, maximum delta is 0.081940551271312 New state 64 was old state 65 Root 64 not converged, maximum delta is 0.072897235277733 New state 65 was old state 64 Root 65 not converged, maximum delta is 0.079271112940310 Root 66 not converged, maximum delta is 0.007198691613823 Root 67 not converged, maximum delta is 0.029121599973589 Root 68 not converged, maximum delta is 0.027422105120855 Root 69 not converged, maximum delta is 0.019042630400602 Root 70 not converged, maximum delta is 0.002308065991246 Root 71 not converged, maximum delta is 0.021663403257753 Root 72 not converged, maximum delta is 0.007426416389426 Root 73 not converged, maximum delta is 0.025650260329912 Root 74 not converged, maximum delta is 0.050500499459607 Root 75 not converged, maximum delta is 0.017418526925614 Root 76 not converged, maximum delta is 0.020979957627883 Root 77 not converged, maximum delta is 0.020709854657524 Root 78 not converged, maximum delta is 0.041684279751069 New state 79 was old state 98 Root 79 not converged, maximum delta is 0.340569583373564 New state 80 was old state 100 Root 80 not converged, maximum delta is 0.166536613505873 New state 81 was old state 79 Root 81 not converged, maximum delta is 0.010893900339464 New state 82 was old state 80 Root 82 not converged, maximum delta is 0.004949259502969 New state 83 was old state 81 Root 83 not converged, maximum delta is 0.010739731693972 New state 84 was old state 82 Root 84 not converged, maximum delta is 0.017741534680072 New state 85 was old state 83 Root 85 not converged, maximum delta is 0.127062025369000 New state 86 was old state 84 Root 86 not converged, maximum delta is 0.129703640972835 New state 87 was old state 85 Root 87 not converged, maximum delta is 0.056374227794253 New state 88 was old state 86 Root 88 not converged, maximum delta is 0.062348087323272 New state 89 was old state 87 Root 89 not converged, maximum delta is 0.038563865783394 New state 90 was old state 88 Root 90 not converged, maximum delta is 0.062077792306494 New state 91 was old state 89 Root 91 not converged, maximum delta is 0.096343560921198 New state 92 was old state 90 Root 92 not converged, maximum delta is 0.149272962974350 New state 93 was old state 91 Root 93 not converged, maximum delta is 0.131018851760833 New state 94 was old state 93 Root 94 not converged, maximum delta is 0.309969894068359 New state 95 was old state 92 Root 95 not converged, maximum delta is 0.153741258287861 New state 96 was old state 94 Root 96 not converged, maximum delta is 0.042565750513807 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.243294180043066 New state 98 was old state 95 Root 98 not converged, maximum delta is 0.213864071486645 New state 99 was old state 97 Root 99 not converged, maximum delta is 0.205655649389287 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.214479923898507 Excitation Energies [eV] at current iteration: Root 1 : -0.258003843029785 Change is -0.000000755584806 Root 2 : -0.171787063742535 Change is -0.000000345552439 Root 3 : 0.137399097753363 Change is -0.000001098429981 Root 4 : 0.344910882389616 Change is -0.000000506313258 Root 5 : 0.919692766056484 Change is -0.000234743618097 Root 6 : 1.014616814276186 Change is -0.000058145895369 Root 7 : 1.164083715092819 Change is -0.000000478909775 Root 8 : 1.244248704866695 Change is -0.000001720907237 Root 9 : 1.283553423492376 Change is -0.000171734563258 Root 10 : 1.344680920915816 Change is -0.000446419712543 Root 11 : 1.511930167345149 Change is -0.000011419343518 Root 12 : 1.664904477595652 Change is -0.000511513482355 Root 13 : 1.668996594379733 Change is -0.000089012848517 Root 14 : 1.719591933783464 Change is -0.000330381147831 Root 15 : 1.742007282616381 Change is -0.003325718901613 Root 16 : 1.746287804193498 Change is -0.004727268102048 Root 17 : 1.902007879157964 Change is -0.000000954674022 Root 18 : 1.902116234166585 Change is -0.000001227047731 Root 19 : 1.915487441583194 Change is -0.000265423002310 Root 20 : 1.985664210302662 Change is -0.000014197792612 Root 21 : 2.041840179774443 Change is -0.004095013658623 Root 22 : 2.053332561839316 Change is -0.000000013044396 Root 23 : 2.068788147043616 Change is -0.000008660873718 Root 24 : 2.091899985759489 Change is -0.000145085270622 Root 25 : 2.165880581472770 Change is -0.013761967087749 Root 26 : 2.192932445158165 Change is -0.000196346776973 Root 27 : 2.211171799653842 Change is -0.003916502394823 Root 28 : 2.219975518041680 Change is -0.000072142241237 Root 29 : 2.275744569959509 Change is -0.000277328210079 Root 30 : 2.308943643738510 Change is -0.000407348321196 Root 31 : 2.373007380710854 Change is -0.013206571219079 Root 32 : 2.432413338065055 Change is -0.000133011128266 Root 33 : 2.484869375212763 Change is -0.000002985652979 Root 34 : 2.488080263281606 Change is -0.000417943431853 Root 35 : 2.654547976663048 Change is -0.000034615695815 Root 36 : 2.722502588689263 Change is -0.000077871743029 Root 37 : 2.775285036842696 Change is -0.000241992723423 Root 38 : 2.801177240301150 Change is -0.015425171226675 Root 39 : 2.806778849802139 Change is -0.000098844518796 Root 40 : 2.899166512966225 Change is -0.000002264847421 Root 41 : 2.901404564759026 Change is -0.000002303848988 Root 42 : 2.904683913091899 Change is -0.000031323371228 Root 43 : 2.948640559837030 Change is -0.000059264817866 Root 44 : 2.954152908748972 Change is -0.000029763677425 Root 45 : 3.056709614562775 Change is -0.000001885169322 Root 46 : 3.057721060453851 Change is -0.000001166356454 Root 47 : 3.083301985047972 Change is -0.000274426824183 Root 48 : 3.128633850572020 Change is -0.000800508894274 Root 49 : 3.129889859169799 Change is -0.000069699152970 Root 50 : 3.176045810572557 Change is -0.000000015206585 Root 51 : 3.213621477507759 Change is -0.000090942479029 Root 52 : 3.222365216361023 Change is -0.000008965777916 Root 53 : 3.224750622440215 Change is -0.001659278703235 Root 54 : 3.233996951840632 Change is -0.245363702798826 Root 55 : 3.294834751670267 Change is 0.001942985894381 Root 56 : 3.303708712538666 Change is -0.000236095101417 Root 57 : 3.324101201698400 Change is -0.000097791280294 Root 58 : 3.335385970601648 Change is -0.000221724010677 Root 59 : 3.367548340038723 Change is 0.000193919406068 Root 60 : 3.438956508857935 Change is -0.033976401135692 Root 61 : 3.447306474671680 Change is -0.000002806802310 Root 62 : 3.463965867939727 Change is 0.002449762758806 Root 63 : 3.529208047516132 Change is -0.002082576245664 Root 64 : 3.568352248567298 Change is -0.002398234343823 Root 65 : 3.568770097492751 Change is -0.001273268822118 Root 66 : 3.586690173073588 Change is -0.000087735324876 Root 67 : 3.595902645676645 Change is -0.000225805107537 Root 68 : 3.601622700210828 Change is -0.000385338040677 Root 69 : 3.603945230957641 Change is -0.000109821458715 Root 70 : 3.627689052579513 Change is -0.000237584924036 Root 71 : 3.676080189832459 Change is -0.000911567853824 Root 72 : 3.698341206742730 Change is -0.000084220985623 Root 73 : 3.715394590576995 Change is -0.001856111512165 Root 74 : 3.770419600059893 Change is -0.002223019958890 Root 75 : 3.777582853384990 Change is -0.000183297455327 Root 76 : 3.781379460145396 Change is -0.000108364712743 Root 77 : 3.787149088833976 Change is -0.000445354823480 Root 78 : 3.809624811641634 Change is -0.003024776913911 Root 79 : 3.810866684564042 Change is -0.398216206125583 Root 80 : 3.860857991963028 Change is -0.402091298703647 Root 81 : 3.880564821690889 Change is -0.000168769877638 Root 82 : 3.896328970931447 Change is -0.000097350878860 Root 83 : 3.921051088670812 Change is -0.000578571565852 Root 84 : 3.937583769861499 Change is -0.001924772130621 Root 85 : 3.939197998378877 Change is -0.002777405864518 Root 86 : 3.947510072964069 Change is -0.005966082437463 Root 87 : 3.963564582741383 Change is -0.001610976885915 Root 88 : 3.998640842857841 Change is -0.007323844281423 Root 89 : 4.063004246241369 Change is -0.000357164404223 Root 90 : 4.063980824611162 Change is -0.001291807577895 Root 91 : 4.079580336190431 Change is -0.002652735518232 Root 92 : 4.081423707596811 Change is -0.000957102358222 Root 93 : 4.100852043297952 Change is -0.001443146388346 Root 94 : 4.108147278354267 Change is -0.014974098634085 Root 95 : 4.110494958085105 Change is -0.000230990891845 Root 96 : 4.129808323410056 Change is -0.000386677970454 Root 97 : 4.132865187590773 Change is -0.019771600222090 Root 98 : 4.150842290499289 Change is -0.000015750096613 Root 99 : 4.163138048088557 Change is -0.004327235785266 Root 100 : 4.214788026463815 Change is -0.032881516994819 Iteration 4 Dimension 478 NMult 1278 CISAX: IP= 4 NPass= 1 NMax= 85. CISAX will form 85 AO SS matrices at one time. NMat= 85 NSing= 85. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 not converged, maximum delta is 0.010462171262488 Root 16 not converged, maximum delta is 0.011751891757426 Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.004028036204506 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 not converged, maximum delta is 0.005638188450190 Root 26 has converged. Root 27 not converged, maximum delta is 0.004582886699854 Root 28 has converged. Root 29 has converged. Root 30 not converged, maximum delta is 0.001021977229185 Root 31 not converged, maximum delta is 0.005060530223443 Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 not converged, maximum delta is 0.003983645006900 Root 39 not converged, maximum delta is 0.001305728785948 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 not converged, maximum delta is 0.003974471966279 Root 48 not converged, maximum delta is 0.002575833087065 Root 49 not converged, maximum delta is 0.001041050621128 Root 50 has converged. New state 51 was old state 54 Root 51 not converged, maximum delta is 0.124489751316606 New state 52 was old state 51 Root 52 not converged, maximum delta is 0.003424632386252 New state 53 was old state 52 Root 53 not converged, maximum delta is 0.011867286337071 New state 54 was old state 53 Root 54 not converged, maximum delta is 0.110950323906457 Root 55 not converged, maximum delta is 0.022319048629008 Root 56 not converged, maximum delta is 0.001089179793231 Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.002491756342534 Root 60 not converged, maximum delta is 0.070635629662496 Root 61 not converged, maximum delta is 0.007763018129500 Root 62 not converged, maximum delta is 0.001864566935826 Root 63 not converged, maximum delta is 0.002317876289898 Root 64 not converged, maximum delta is 0.044527161686466 Root 65 not converged, maximum delta is 0.051838489055362 Root 66 has converged. Root 67 not converged, maximum delta is 0.001589864506537 Root 68 not converged, maximum delta is 0.001128545514041 Root 69 not converged, maximum delta is 0.002854195493385 Root 70 not converged, maximum delta is 0.001273652821242 Root 71 not converged, maximum delta is 0.003213874443984 Root 72 not converged, maximum delta is 0.001923614606437 New state 73 was old state 79 Root 73 not converged, maximum delta is 0.162487146367335 New state 74 was old state 73 Root 74 not converged, maximum delta is 0.009544407703572 New state 75 was old state 74 Root 75 not converged, maximum delta is 0.006952546636703 New state 76 was old state 75 Root 76 not converged, maximum delta is 0.002017767749403 New state 77 was old state 76 Root 77 not converged, maximum delta is 0.002570435742409 New state 78 was old state 77 Root 78 not converged, maximum delta is 0.002612277596157 New state 79 was old state 78 Root 79 not converged, maximum delta is 0.041959290577684 Root 80 not converged, maximum delta is 0.160018383314588 Root 81 not converged, maximum delta is 0.001596760660984 Root 82 not converged, maximum delta is 0.002567731193939 Root 83 not converged, maximum delta is 0.003990389391285 Root 84 not converged, maximum delta is 0.039252596516904 Root 85 not converged, maximum delta is 0.034823192751852 Root 86 not converged, maximum delta is 0.035851601566375 Root 87 not converged, maximum delta is 0.006824226294670 Root 88 not converged, maximum delta is 0.011407922792556 New state 89 was old state 91 Root 89 not converged, maximum delta is 0.521691070838333 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.044953344699611 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.062286543046096 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.118103252767805 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.024625499272114 No map to state 94 New state 95 was old state 93 Root 95 not converged, maximum delta is 0.643718754071927 New state 96 was old state 94 Root 96 not converged, maximum delta is 0.231872197818987 New state 97 was old state 95 Root 97 not converged, maximum delta is 0.305378978464513 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.348797540400837 New state 99 was old state 96 Root 99 not converged, maximum delta is 0.314700731861366 New state 100 was old state 98 Root 100 not converged, maximum delta is 0.330190160457697 Excitation Energies [eV] at current iteration: Root 1 : -0.258003892893837 Change is -0.000000049864052 Root 2 : -0.171787077068645 Change is -0.000000013326110 Root 3 : 0.137399056726927 Change is -0.000000041026436 Root 4 : 0.344910779264097 Change is -0.000000103125519 Root 5 : 0.919684204787797 Change is -0.000008561268686 Root 6 : 1.014614596942682 Change is -0.000002217333504 Root 7 : 1.164083695635628 Change is -0.000000019457191 Root 8 : 1.244248631728383 Change is -0.000000073138312 Root 9 : 1.283549206564480 Change is -0.000004216927897 Root 10 : 1.344658179690232 Change is -0.000022741225584 Root 11 : 1.511929606431657 Change is -0.000000560913492 Root 12 : 1.664875618114781 Change is -0.000028859480871 Root 13 : 1.668993297841066 Change is -0.000003296538668 Root 14 : 1.719574977892832 Change is -0.000016955890632 Root 15 : 1.741872146109395 Change is -0.000135136506986 Root 16 : 1.746029010451464 Change is -0.000258793742035 Root 17 : 1.902007819681442 Change is -0.000000059476523 Root 18 : 1.902116148040015 Change is -0.000000086126569 Root 19 : 1.915473698282719 Change is -0.000013743300475 Root 20 : 1.985663248747869 Change is -0.000000961554793 Root 21 : 2.041516468154398 Change is -0.000323711620044 Root 22 : 2.053332560941895 Change is -0.000000000897421 Root 23 : 2.068787545626557 Change is -0.000000601417060 Root 24 : 2.091890089405306 Change is -0.000009896354183 Root 25 : 2.164786206294020 Change is -0.001094375178750 Root 26 : 2.192921699426633 Change is -0.000010745731531 Root 27 : 2.210967878770839 Change is -0.000203920883003 Root 28 : 2.219972260966912 Change is -0.000003257074769 Root 29 : 2.275727607530088 Change is -0.000016962429422 Root 30 : 2.308919761620382 Change is -0.000023882118127 Root 31 : 2.371892245934034 Change is -0.001115134776820 Root 32 : 2.432401946130803 Change is -0.000011391934252 Root 33 : 2.484869161195401 Change is -0.000000214017363 Root 34 : 2.488056565349077 Change is -0.000023697932529 Root 35 : 2.654545608752631 Change is -0.000002367910417 Root 36 : 2.722495613335485 Change is -0.000006975353778 Root 37 : 2.775275162170980 Change is -0.000009874671715 Root 38 : 2.799812714037510 Change is -0.001364526263641 Root 39 : 2.806768681597585 Change is -0.000010168204554 Root 40 : 2.899166168038098 Change is -0.000000344928127 Root 41 : 2.901404324206716 Change is -0.000000240552311 Root 42 : 2.904682404537045 Change is -0.000001508554854 Root 43 : 2.948634542020768 Change is -0.000006017816261 Root 44 : 2.954152472642702 Change is -0.000000436106270 Root 45 : 3.056709326848598 Change is -0.000000287714177 Root 46 : 3.057720885321628 Change is -0.000000175132223 Root 47 : 3.083227592506670 Change is -0.000074392541302 Root 48 : 3.128544479922419 Change is -0.000089370649601 Root 49 : 3.129880062946796 Change is -0.000009796223003 Root 50 : 3.176045796862227 Change is -0.000000013710330 Root 51 : 3.205336217355629 Change is -0.028660734485003 Root 52 : 3.213614362894251 Change is -0.000007114613508 Root 53 : 3.222375386221800 Change is 0.000010169860777 Root 54 : 3.225595104070287 Change is 0.000844481630071 Root 55 : 3.294346455817033 Change is -0.000488295853234 Root 56 : 3.303683873856262 Change is -0.000024838682404 Root 57 : 3.324093490735287 Change is -0.000007710963112 Root 58 : 3.335356718074660 Change is -0.000029252526988 Root 59 : 3.367526689619222 Change is -0.000021650419501 Root 60 : 3.427034884806521 Change is -0.011921624051415 Root 61 : 3.447301197580308 Change is -0.000005277091372 Root 62 : 3.463922930576859 Change is -0.000042937362868 Root 63 : 3.529153911057833 Change is -0.000054136458299 Root 64 : 3.567400984087375 Change is -0.000951264479923 Root 65 : 3.568693412344349 Change is -0.000076685148402 Root 66 : 3.586684272975164 Change is -0.000005900098424 Root 67 : 3.595883128293755 Change is -0.000019517382890 Root 68 : 3.601603356179808 Change is -0.000019344031020 Root 69 : 3.603927031926698 Change is -0.000018199030944 Root 70 : 3.627663952070723 Change is -0.000025100508791 Root 71 : 3.675989769840034 Change is -0.000090419992425 Root 72 : 3.698329440688564 Change is -0.000011766054166 Root 73 : 3.704269191252377 Change is -0.106597493311666 Root 74 : 3.715236598349009 Change is -0.000157992227985 Root 75 : 3.770107590342790 Change is -0.000312009717104 Root 76 : 3.777558542587796 Change is -0.000024310797194 Root 77 : 3.781367039589924 Change is -0.000012420555472 Root 78 : 3.787094430885252 Change is -0.000054657948724 Root 79 : 3.809290222430236 Change is -0.000334589211398 Root 80 : 3.829160189980076 Change is -0.031697801982952 Root 81 : 3.880540967557156 Change is -0.000023854133732 Root 82 : 3.896299589962807 Change is -0.000029380968640 Root 83 : 3.920924618997903 Change is -0.000126469672909 Root 84 : 3.937296098776551 Change is -0.000287671084948 Root 85 : 3.938463488327722 Change is -0.000734510051155 Root 86 : 3.946691973681814 Change is -0.000818099282255 Root 87 : 3.963356703193442 Change is -0.000207879547940 Root 88 : 3.997294538055371 Change is -0.001346304802470 Root 89 : 4.061118632522443 Change is -0.018461703667988 Root 90 : 4.062923189993664 Change is -0.000081056247705 Root 91 : 4.063341412974900 Change is -0.000639411636262 Root 92 : 4.080209194323532 Change is 0.000628858133101 Root 93 : 4.081032511536918 Change is -0.000391196059893 Root 94 : 4.092036644978482 Root 95 : 4.099773927770397 Change is -0.001078115527555 Root 96 : 4.105909031494726 Change is -0.002238246859541 Root 97 : 4.109648412775536 Change is -0.000846545309568 Root 98 : 4.128651796674333 Change is -0.004213390916439 Root 99 : 4.129753608198624 Change is -0.000054715211432 Root 100 : 4.150755369741554 Change is -0.000086920757735 Iteration 5 Dimension 537 NMult 1337 CISAX: IP= 4 NPass= 1 NMax= 59. CISAX will form 59 AO SS matrices at one time. NMat= 59 NSing= 59. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 not converged, maximum delta is 0.004913510233711 Root 52 has converged. Root 53 has converged. Root 54 not converged, maximum delta is 0.002812907029040 Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.010035710299067 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.004314297798356 Root 65 not converged, maximum delta is 0.002525714576149 Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. New state 72 was old state 73 Root 72 not converged, maximum delta is 0.023473018681500 New state 73 was old state 72 Root 73 not converged, maximum delta is 0.001309940881245 Root 74 not converged, maximum delta is 0.008731549228341 Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.017096965774062 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.004201077026591 Root 84 not converged, maximum delta is 0.009967233861633 Root 85 not converged, maximum delta is 0.005674006631830 Root 86 not converged, maximum delta is 0.002476900868128 Root 87 not converged, maximum delta is 0.001134829657130 Root 88 not converged, maximum delta is 0.003304598739265 Root 89 not converged, maximum delta is 0.120018748780233 Root 90 not converged, maximum delta is 0.023885884114121 Root 91 not converged, maximum delta is 0.093065298276763 New state 92 was old state 94 Root 92 not converged, maximum delta is 0.089481662898619 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.549719010942718 New state 94 was old state 92 Root 94 not converged, maximum delta is 0.106336094263162 New state 95 was old state 93 Root 95 not converged, maximum delta is 0.015696818063246 New state 96 was old state 95 Root 96 not converged, maximum delta is 0.009143656119692 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.008161488036430 New state 98 was old state 97 Root 98 not converged, maximum delta is 0.008262006076337 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.016326862003502 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.002140440567924 Excitation Energies [eV] at current iteration: Root 1 : -0.258003909436492 Change is -0.000000016542655 Root 2 : -0.171787080042022 Change is -0.000000002973377 Root 3 : 0.137399045556432 Change is -0.000000011170495 Root 4 : 0.344910758419937 Change is -0.000000020844160 Root 5 : 0.919684026933069 Change is -0.000000177854729 Root 6 : 1.014614535474825 Change is -0.000000061467858 Root 7 : 1.164083694804053 Change is -0.000000000831575 Root 8 : 1.244248629559263 Change is -0.000000002169121 Root 9 : 1.283549085144274 Change is -0.000000121420206 Root 10 : 1.344657683509777 Change is -0.000000496180456 Root 11 : 1.511929590215948 Change is -0.000000016215709 Root 12 : 1.664874822928402 Change is -0.000000795186379 Root 13 : 1.668993196629479 Change is -0.000000101211587 Root 14 : 1.719574528356722 Change is -0.000000449536109 Root 15 : 1.741868166337325 Change is -0.000003979772070 Root 16 : 1.746022204054954 Change is -0.000006806396509 Root 17 : 1.902007817772930 Change is -0.000000001908512 Root 18 : 1.902116145016614 Change is -0.000000003023401 Root 19 : 1.915473288980893 Change is -0.000000409301826 Root 20 : 1.985663201221077 Change is -0.000000047526792 Root 21 : 2.041507664194331 Change is -0.000008803960067 Root 22 : 2.053332560885910 Change is -0.000000000055985 Root 23 : 2.068787514574899 Change is -0.000000031051658 Root 24 : 2.091889803122727 Change is -0.000000286282579 Root 25 : 2.164754431214907 Change is -0.000031775079114 Root 26 : 2.192921364692815 Change is -0.000000334733818 Root 27 : 2.210961992577838 Change is -0.000005886193001 Root 28 : 2.219972165078998 Change is -0.000000095887914 Root 29 : 2.275726504506755 Change is -0.000001103023332 Root 30 : 2.308918778511688 Change is -0.000000983108694 Root 31 : 2.371848396943498 Change is -0.000043848990536 Root 32 : 2.432401111490653 Change is -0.000000834640150 Root 33 : 2.484869150788863 Change is -0.000000010406538 Root 34 : 2.488055505607435 Change is -0.000001059741642 Root 35 : 2.654545514612332 Change is -0.000000094140299 Root 36 : 2.722495281905532 Change is -0.000000331429954 Root 37 : 2.775274762847535 Change is -0.000000399323446 Root 38 : 2.799732102114305 Change is -0.000080611923204 Root 39 : 2.806768231276757 Change is -0.000000450320828 Root 40 : 2.899166147128487 Change is -0.000000020909611 Root 41 : 2.901404311064382 Change is -0.000000013142333 Root 42 : 2.904682338719614 Change is -0.000000065817430 Root 43 : 2.948634218128205 Change is -0.000000323892563 Root 44 : 2.954152418935186 Change is -0.000000053707516 Root 45 : 3.056709310224843 Change is -0.000000016623755 Root 46 : 3.057720875747804 Change is -0.000000009573824 Root 47 : 3.083223546243065 Change is -0.000004046263604 Root 48 : 3.128536420671089 Change is -0.000008059251330 Root 49 : 3.129879475095589 Change is -0.000000587851208 Root 50 : 3.176045795614724 Change is -0.000000001247503 Root 51 : 3.204101008682126 Change is -0.001235208673502 Root 52 : 3.213613824496124 Change is -0.000000538398127 Root 53 : 3.222375140544151 Change is -0.000000245677649 Root 54 : 3.225564970023238 Change is -0.000030134047048 Root 55 : 3.294330656923809 Change is -0.000015798893224 Root 56 : 3.303682023203795 Change is -0.000001850652467 Root 57 : 3.324092992448498 Change is -0.000000498286789 Root 58 : 3.335354456425808 Change is -0.000002261648852 Root 59 : 3.367525682399877 Change is -0.000001007219345 Root 60 : 3.425587164207696 Change is -0.001447720598825 Root 61 : 3.447300553285115 Change is -0.000000644295192 Root 62 : 3.463919901913100 Change is -0.000003028663758 Root 63 : 3.529151215788643 Change is -0.000002695269190 Root 64 : 3.567220877304120 Change is -0.000180106783255 Root 65 : 3.568688987621393 Change is -0.000004424722956 Root 66 : 3.586683907613377 Change is -0.000000365361787 Root 67 : 3.595881549566585 Change is -0.000001578727170 Root 68 : 3.601602237263812 Change is -0.000001118915996 Root 69 : 3.603924746380124 Change is -0.000002285546574 Root 70 : 3.627661777393844 Change is -0.000002174676878 Root 71 : 3.675982401101297 Change is -0.000007368738737 Root 72 : 3.690266549901124 Change is -0.014002641351253 Root 73 : 3.698328161039582 Change is -0.000001279648982 Root 74 : 3.715222086719552 Change is -0.000014511629457 Root 75 : 3.770079378878099 Change is -0.000028211464691 Root 76 : 3.777556287644685 Change is -0.000002254943111 Root 77 : 3.781365990437647 Change is -0.000001049152278 Root 78 : 3.787089469309023 Change is -0.000004961576229 Root 79 : 3.809267271359610 Change is -0.000022951070626 Root 80 : 3.826457504089702 Change is -0.002702685890375 Root 81 : 3.880539191940442 Change is -0.000001775616714 Root 82 : 3.896295087072968 Change is -0.000004502889840 Root 83 : 3.920895268501965 Change is -0.000029350495938 Root 84 : 3.937223553590491 Change is -0.000072545186060 Root 85 : 3.938386357354324 Change is -0.000077130973398 Root 86 : 3.946633521419107 Change is -0.000058452262707 Root 87 : 3.963332407789058 Change is -0.000024295404384 Root 88 : 3.997145904261866 Change is -0.000148633793505 Root 89 : 4.001505044125799 Change is -0.059613588396644 Root 90 : 4.062911968152311 Change is -0.000011221841353 Root 91 : 4.063181852272102 Change is -0.000159560702798 Root 92 : 4.065257672589035 Change is -0.026778972389447 Root 93 : 4.076582931520955 Change is -0.003626262802578 Root 94 : 4.079233181972868 Change is -0.000976012350664 Root 95 : 4.080976088376909 Change is -0.000056423160009 Root 96 : 4.099627684768473 Change is -0.000146243001924 Root 97 : 4.105728376892701 Change is -0.000180654602024 Root 98 : 4.109516926547911 Change is -0.000131486227625 Root 99 : 4.127920177163043 Change is -0.000731619511291 Root 100 : 4.129744410798017 Change is -0.000009197400606 Iteration 6 Dimension 564 NMult 1364 CISAX: IP= 4 NPass= 1 NMax= 27. CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 not converged, maximum delta is 0.001566112206388 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.010416064533994 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 not converged, maximum delta is 0.001860075975441 Root 81 has converged. Root 82 has converged. Root 83 not converged, maximum delta is 0.001038464713139 Root 84 not converged, maximum delta is 0.002673402359574 Root 85 has converged. Root 86 has converged. Root 87 has converged. New state 88 was old state 89 Root 88 not converged, maximum delta is 0.015209981541212 New state 89 was old state 88 Root 89 not converged, maximum delta is 0.004081739329075 New state 90 was old state 93 Root 90 not converged, maximum delta is 0.258100419112853 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.014525560008991 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.175801789744339 New state 93 was old state 92 Root 93 not converged, maximum delta is 0.139001976407863 Root 94 not converged, maximum delta is 0.059272093618827 Root 95 not converged, maximum delta is 0.002662608712763 Root 96 not converged, maximum delta is 0.001077283695726 Root 97 not converged, maximum delta is 0.001296217105257 Root 98 has converged. Root 99 not converged, maximum delta is 0.001212713186421 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.258003915257778 Change is -0.000000005821286 Root 2 : -0.171787080392648 Change is -0.000000000350625 Root 3 : 0.137399043903158 Change is -0.000000001653274 Root 4 : 0.344910750984117 Change is -0.000000007435820 Root 5 : 0.919684023969207 Change is -0.000000002963862 Root 6 : 1.014614530525290 Change is -0.000000004949535 Root 7 : 1.164083694626263 Change is -0.000000000177790 Root 8 : 1.244248629353665 Change is -0.000000000205597 Root 9 : 1.283549067617039 Change is -0.000000017527235 Root 10 : 1.344657670836264 Change is -0.000000012673513 Root 11 : 1.511929589193413 Change is -0.000000001022535 Root 12 : 1.664874806110817 Change is -0.000000016817585 Root 13 : 1.668993189423722 Change is -0.000000007205757 Root 14 : 1.719574521117032 Change is -0.000000007239691 Root 15 : 1.741868089615247 Change is -0.000000076722078 Root 16 : 1.746022063762585 Change is -0.000000140292370 Root 17 : 1.902007817629943 Change is -0.000000000142987 Root 18 : 1.902116144922505 Change is -0.000000000094109 Root 19 : 1.915473262772264 Change is -0.000000026208629 Root 20 : 1.985663198820698 Change is -0.000000002400379 Root 21 : 2.041507401594516 Change is -0.000000262599815 Root 22 : 2.053332560881908 Change is -0.000000000004002 Root 23 : 2.068787512790327 Change is -0.000000001784571 Root 24 : 2.091889796352807 Change is -0.000000006769920 Root 25 : 2.164753678050796 Change is -0.000000753164111 Root 26 : 2.192921357645212 Change is -0.000000007047603 Root 27 : 2.210961846760529 Change is -0.000000145817309 Root 28 : 2.219972159739104 Change is -0.000000005339893 Root 29 : 2.275726365357075 Change is -0.000000139149680 Root 30 : 2.308918764047903 Change is -0.000000014463786 Root 31 : 2.371847161485672 Change is -0.000001235457827 Root 32 : 2.432401046611188 Change is -0.000000064879464 Root 33 : 2.484869150453469 Change is -0.000000000335394 Root 34 : 2.488055483007066 Change is -0.000000022600369 Root 35 : 2.654545512006492 Change is -0.000000002605840 Root 36 : 2.722495267649545 Change is -0.000000014255987 Root 37 : 2.775274753437668 Change is -0.000000009409866 Root 38 : 2.799728357891304 Change is -0.000003744223001 Root 39 : 2.806768217571025 Change is -0.000000013705732 Root 40 : 2.899166146253877 Change is -0.000000000874610 Root 41 : 2.901404310393613 Change is -0.000000000670769 Root 42 : 2.904682337668750 Change is -0.000000001050865 Root 43 : 2.948634201490597 Change is -0.000000016637609 Root 44 : 2.954152382579057 Change is -0.000000036356128 Root 45 : 3.056709309285416 Change is -0.000000000939427 Root 46 : 3.057720875244001 Change is -0.000000000503803 Root 47 : 3.083223332470923 Change is -0.000000213772142 Root 48 : 3.128536003842192 Change is -0.000000416828897 Root 49 : 3.129879456424046 Change is -0.000000018671542 Root 50 : 3.176045795543945 Change is -0.000000000070779 Root 51 : 3.204034528716151 Change is -0.000066479965975 Root 52 : 3.213613797148524 Change is -0.000000027347601 Root 53 : 3.222375126967618 Change is -0.000000013576533 Root 54 : 3.225563064933496 Change is -0.000001905089742 Root 55 : 3.294329767796008 Change is -0.000000889127801 Root 56 : 3.303681929355522 Change is -0.000000093848273 Root 57 : 3.324092955052151 Change is -0.000000037396347 Root 58 : 3.335354318402316 Change is -0.000000138023493 Root 59 : 3.367525625771092 Change is -0.000000056628785 Root 60 : 3.425460864642591 Change is -0.000126299565105 Root 61 : 3.447300500073946 Change is -0.000000053211170 Root 62 : 3.463919736232235 Change is -0.000000165680866 Root 63 : 3.529151066663196 Change is -0.000000149125447 Root 64 : 3.567201114583752 Change is -0.000019762720368 Root 65 : 3.568688631239994 Change is -0.000000356381398 Root 66 : 3.586683883315394 Change is -0.000000024297983 Root 67 : 3.595881462496665 Change is -0.000000087069920 Root 68 : 3.601602178654971 Change is -0.000000058608841 Root 69 : 3.603924523816214 Change is -0.000000222563910 Root 70 : 3.627661686052035 Change is -0.000000091341809 Root 71 : 3.675981953976600 Change is -0.000000447124697 Root 72 : 3.688766114039953 Change is -0.001500435861170 Root 73 : 3.698328041899490 Change is -0.000000119140092 Root 74 : 3.715221224536610 Change is -0.000000862182942 Root 75 : 3.770077622588474 Change is -0.000001756289625 Root 76 : 3.777556176091969 Change is -0.000000111552716 Root 77 : 3.781365925910423 Change is -0.000000064527223 Root 78 : 3.787089216364337 Change is -0.000000252944685 Root 79 : 3.809265930242774 Change is -0.000001341116836 Root 80 : 3.826251265817965 Change is -0.000206238271736 Root 81 : 3.880539055678951 Change is -0.000000136261491 Root 82 : 3.896294634268765 Change is -0.000000452804203 Root 83 : 3.920890676557404 Change is -0.000004591944561 Root 84 : 3.937210731535208 Change is -0.000012822055282 Root 85 : 3.938378649551171 Change is -0.000007707803152 Root 86 : 3.946628033987604 Change is -0.000005487431503 Root 87 : 3.963328941613263 Change is -0.000003466175795 Root 88 : 3.994008864032458 Change is -0.007496180093341 Root 89 : 3.997135211120697 Change is -0.000010693141168 Root 90 : 4.061745026669284 Change is -0.014837904851671 Root 91 : 4.062910239431776 Change is -0.000001728720535 Root 92 : 4.063130248558074 Change is -0.000051603714029 Root 93 : 4.063860875302643 Change is -0.001396797286392 Root 94 : 4.079143382329502 Change is -0.000089799643366 Root 95 : 4.080966421512318 Change is -0.000009666864592 Root 96 : 4.099610969996684 Change is -0.000016714771788 Root 97 : 4.105708361660190 Change is -0.000020015232511 Root 98 : 4.109501267550385 Change is -0.000015658997527 Root 99 : 4.127823373148602 Change is -0.000096804014441 Root 100 : 4.129742640177168 Change is -0.000001770620850 Iteration 7 Dimension 580 NMult 1380 CISAX: IP= 4 NPass= 1 NMax= 16. CISAX will form 16 AO SS matrices at one time. NMat= 16 NSing= 16. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.002444183924550 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.006105553509995 Root 89 has converged. Root 90 not converged, maximum delta is 0.134653955994476 Root 91 not converged, maximum delta is 0.031972451860900 Root 92 not converged, maximum delta is 0.165866363544878 Root 93 not converged, maximum delta is 0.097485488719036 Root 94 not converged, maximum delta is 0.001875323348517 Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.258003916592821 Change is -0.000000001335043 Root 2 : -0.171787080684837 Change is -0.000000000292189 Root 3 : 0.137399042700317 Change is -0.000000001202841 Root 4 : 0.344910746820629 Change is -0.000000004163488 Root 5 : 0.919684023282129 Change is -0.000000000687078 Root 6 : 1.014614529672385 Change is -0.000000000852905 Root 7 : 1.164083694514512 Change is -0.000000000111751 Root 8 : 1.244248629309010 Change is -0.000000000044654 Root 9 : 1.283549059571909 Change is -0.000000008045130 Root 10 : 1.344657670447575 Change is -0.000000000388688 Root 11 : 1.511929589048708 Change is -0.000000000144706 Root 12 : 1.664874804719565 Change is -0.000000001391253 Root 13 : 1.668993188141757 Change is -0.000000001281965 Root 14 : 1.719574520794539 Change is -0.000000000322492 Root 15 : 1.741868085942472 Change is -0.000000003672775 Root 16 : 1.746022060848241 Change is -0.000000002914344 Root 17 : 1.902007817554422 Change is -0.000000000075521 Root 18 : 1.902116144913032 Change is -0.000000000009473 Root 19 : 1.915473255123677 Change is -0.000000007648587 Root 20 : 1.985663198311495 Change is -0.000000000509203 Root 21 : 2.041507395137655 Change is -0.000000006456861 Root 22 : 2.053332560881362 Change is -0.000000000000546 Root 23 : 2.068787512544452 Change is -0.000000000245875 Root 24 : 2.091889796148655 Change is -0.000000000204153 Root 25 : 2.164753662548159 Change is -0.000000015502636 Root 26 : 2.192921357261114 Change is -0.000000000384099 Root 27 : 2.210961843393698 Change is -0.000000003366830 Root 28 : 2.219972158573668 Change is -0.000000001165436 Root 29 : 2.275726349166260 Change is -0.000000016190815 Root 30 : 2.308918762733090 Change is -0.000000001314813 Root 31 : 2.371847126507978 Change is -0.000000034977694 Root 32 : 2.432401043572558 Change is -0.000000003038630 Root 33 : 2.484869150424317 Change is -0.000000000029151 Root 34 : 2.488055479677571 Change is -0.000000003329495 Root 35 : 2.654545511898757 Change is -0.000000000107734 Root 36 : 2.722495267001935 Change is -0.000000000647610 Root 37 : 2.775274752341266 Change is -0.000000001096403 Root 38 : 2.799728205275002 Change is -0.000000152616302 Root 39 : 2.806768216991164 Change is -0.000000000579861 Root 40 : 2.899166146153898 Change is -0.000000000099979 Root 41 : 2.901404310343617 Change is -0.000000000049996 Root 42 : 2.904682337293888 Change is -0.000000000374862 Root 43 : 2.948634200699564 Change is -0.000000000791033 Root 44 : 2.954152367093337 Change is -0.000000015485720 Root 45 : 3.056709309209596 Change is -0.000000000075820 Root 46 : 3.057720875210563 Change is -0.000000000033438 Root 47 : 3.083223318992534 Change is -0.000000013478389 Root 48 : 3.128535985267071 Change is -0.000000018575121 Root 49 : 3.129879455894734 Change is -0.000000000529312 Root 50 : 3.176045795538302 Change is -0.000000000005643 Root 51 : 3.204030128746767 Change is -0.000004399969384 Root 52 : 3.213613796199398 Change is -0.000000000949126 Root 53 : 3.222375126077381 Change is -0.000000000890237 Root 54 : 3.225562962403594 Change is -0.000000102529902 Root 55 : 3.294329702463334 Change is -0.000000065332674 Root 56 : 3.303681914918862 Change is -0.000000014436661 Root 57 : 3.324092951533205 Change is -0.000000003518946 Root 58 : 3.335354297229384 Change is -0.000000021172932 Root 59 : 3.367525622153519 Change is -0.000000003617573 Root 60 : 3.425451340586126 Change is -0.000009524056465 Root 61 : 3.447300495647639 Change is -0.000000004426307 Root 62 : 3.463919723867446 Change is -0.000000012364789 Root 63 : 3.529151056028087 Change is -0.000000010635108 Root 64 : 3.567199203918253 Change is -0.000001910665498 Root 65 : 3.568688609688695 Change is -0.000000021551300 Root 66 : 3.586683878269640 Change is -0.000000005045753 Root 67 : 3.595881456788690 Change is -0.000000005707975 Root 68 : 3.601602173719188 Change is -0.000000004935783 Root 69 : 3.603924505522665 Change is -0.000000018293549 Root 70 : 3.627661682140119 Change is -0.000000003911916 Root 71 : 3.675981911168433 Change is -0.000000042808166 Root 72 : 3.688609400575361 Change is -0.000156713464593 Root 73 : 3.698328034736765 Change is -0.000000007162725 Root 74 : 3.715221167359831 Change is -0.000000057176779 Root 75 : 3.770077462483636 Change is -0.000000160104838 Root 76 : 3.777556169714283 Change is -0.000000006377687 Root 77 : 3.781365919389251 Change is -0.000000006521172 Root 78 : 3.787089197979851 Change is -0.000000018384486 Root 79 : 3.809265795164708 Change is -0.000000135078066 Root 80 : 3.826234049782044 Change is -0.000017216035921 Root 81 : 3.880539043901230 Change is -0.000000011777722 Root 82 : 3.896294578207561 Change is -0.000000056061204 Root 83 : 3.920890141459345 Change is -0.000000535098059 Root 84 : 3.937208936583340 Change is -0.000001794951869 Root 85 : 3.938377736514538 Change is -0.000000913036633 Root 86 : 3.946627544273704 Change is -0.000000489713900 Root 87 : 3.963328807991388 Change is -0.000000133621875 Root 88 : 3.993032561986425 Change is -0.000976302046033 Root 89 : 3.997133936640170 Change is -0.000001274480527 Root 90 : 4.059313712783957 Change is -0.002431313885327 Root 91 : 4.062908941646059 Change is -0.000001297785717 Root 92 : 4.063039111671027 Change is -0.000091136887047 Root 93 : 4.063643580598558 Change is -0.000217294704085 Root 94 : 4.079136724412878 Change is -0.000006657916623 Root 95 : 4.080964812283699 Change is -0.000001609228619 Root 96 : 4.099608838453719 Change is -0.000002131542966 Root 97 : 4.105705591905478 Change is -0.000002769754712 Root 98 : 4.109498680248872 Change is -0.000002587301514 Root 99 : 4.127806808012831 Change is -0.000016565135770 Root 100 : 4.129742508349096 Change is -0.000000131828071 Iteration 8 Dimension 587 NMult 1387 CISAX: IP= 1 NPass= 1 NMax= 7. CISAX will form 7 AO SS matrices at one time. NMat= 7 NSing= 7. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 not converged, maximum delta is 0.001897599820901 Root 89 has converged. Root 90 not converged, maximum delta is 0.006791964583400 Root 91 not converged, maximum delta is 0.004667393741016 Root 92 not converged, maximum delta is 0.011717984660798 Root 93 not converged, maximum delta is 0.008751665209674 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.258003917111996 Change is -0.000000000519175 Root 2 : -0.171787080741013 Change is -0.000000000056176 Root 3 : 0.137399042325221 Change is -0.000000000375096 Root 4 : 0.344910741707268 Change is -0.000000005113362 Root 5 : 0.919684023096095 Change is -0.000000000186034 Root 6 : 1.014614529123304 Change is -0.000000000549081 Root 7 : 1.164083694503083 Change is -0.000000000011430 Root 8 : 1.244248629214430 Change is -0.000000000094580 Root 9 : 1.283549057914791 Change is -0.000000001657118 Root 10 : 1.344657670411036 Change is -0.000000000036539 Root 11 : 1.511929588994712 Change is -0.000000000053996 Root 12 : 1.664874804543404 Change is -0.000000000176161 Root 13 : 1.668993187814018 Change is -0.000000000327738 Root 14 : 1.719574520653497 Change is -0.000000000141042 Root 15 : 1.741868084974019 Change is -0.000000000968453 Root 16 : 1.746022060507688 Change is -0.000000000340552 Root 17 : 1.902007817549198 Change is -0.000000000005224 Root 18 : 1.902116144910011 Change is -0.000000000003021 Root 19 : 1.915473254136881 Change is -0.000000000986796 Root 20 : 1.985663198263363 Change is -0.000000000048132 Root 21 : 2.041507394809265 Change is -0.000000000328389 Root 22 : 2.053332560881343 Change is -0.000000000000018 Root 23 : 2.068787512517281 Change is -0.000000000027171 Root 24 : 2.091889796112682 Change is -0.000000000035973 Root 25 : 2.164753661566292 Change is -0.000000000981868 Root 26 : 2.192921357173174 Change is -0.000000000087940 Root 27 : 2.210961843212491 Change is -0.000000000181207 Root 28 : 2.219972157997377 Change is -0.000000000576291 Root 29 : 2.275726346564928 Change is -0.000000002601332 Root 30 : 2.308918762454248 Change is -0.000000000278842 Root 31 : 2.371847124499647 Change is -0.000000002008330 Root 32 : 2.432401042777123 Change is -0.000000000795436 Root 33 : 2.484869150418479 Change is -0.000000000005839 Root 34 : 2.488055478744289 Change is -0.000000000933282 Root 35 : 2.654545511887179 Change is -0.000000000011578 Root 36 : 2.722495266705882 Change is -0.000000000296054 Root 37 : 2.775274752125704 Change is -0.000000000215562 Root 38 : 2.799728192151301 Change is -0.000000013123701 Root 39 : 2.806768216931578 Change is -0.000000000059586 Root 40 : 2.899166146135592 Change is -0.000000000018306 Root 41 : 2.901404310332683 Change is -0.000000000010934 Root 42 : 2.904682337152739 Change is -0.000000000141149 Root 43 : 2.948634200607549 Change is -0.000000000092015 Root 44 : 2.954152363640548 Change is -0.000000003452789 Root 45 : 3.056709309182494 Change is -0.000000000027103 Root 46 : 3.057720875203811 Change is -0.000000000006751 Root 47 : 3.083223318262764 Change is -0.000000000729770 Root 48 : 3.128535980729947 Change is -0.000000004537124 Root 49 : 3.129879455822487 Change is -0.000000000072247 Root 50 : 3.176045795536747 Change is -0.000000000001555 Root 51 : 3.204030005964720 Change is -0.000000122782047 Root 52 : 3.213613796125656 Change is -0.000000000073742 Root 53 : 3.222375126056294 Change is -0.000000000021086 Root 54 : 3.225562960709362 Change is -0.000000001694232 Root 55 : 3.294329700370699 Change is -0.000000002092635 Root 56 : 3.303681914560040 Change is -0.000000000358822 Root 57 : 3.324092948007975 Change is -0.000000003525230 Root 58 : 3.335354294258418 Change is -0.000000002970967 Root 59 : 3.367525621894111 Change is -0.000000000259407 Root 60 : 3.425450754506762 Change is -0.000000586079365 Root 61 : 3.447300495383383 Change is -0.000000000264255 Root 62 : 3.463919722885310 Change is -0.000000000982136 Root 63 : 3.529151055224904 Change is -0.000000000803183 Root 64 : 3.567199036653959 Change is -0.000000167264295 Root 65 : 3.568688608112897 Change is -0.000000001575797 Root 66 : 3.586683874405723 Change is -0.000000003863917 Root 67 : 3.595881456432023 Change is -0.000000000356668 Root 68 : 3.601602173440607 Change is -0.000000000278581 Root 69 : 3.603924504256028 Change is -0.000000001266637 Root 70 : 3.627661678697231 Change is -0.000000003442889 Root 71 : 3.675981907747635 Change is -0.000000003420798 Root 72 : 3.688596139462840 Change is -0.000013261112521 Root 73 : 3.698328034612597 Change is -0.000000000124168 Root 74 : 3.715221164168710 Change is -0.000000003191120 Root 75 : 3.770077450465952 Change is -0.000000012017685 Root 76 : 3.777556167239079 Change is -0.000000002475204 Root 77 : 3.781365918860520 Change is -0.000000000528731 Root 78 : 3.787089192893202 Change is -0.000000005086650 Root 79 : 3.809265792670391 Change is -0.000000002494317 Root 80 : 3.826233240352691 Change is -0.000000809429353 Root 81 : 3.880539043218337 Change is -0.000000000682893 Root 82 : 3.896294567402391 Change is -0.000000010805170 Root 83 : 3.920890090682318 Change is -0.000000050777027 Root 84 : 3.937208752558572 Change is -0.000000184024768 Root 85 : 3.938377672571763 Change is -0.000000063942775 Root 86 : 3.946627526852276 Change is -0.000000017421428 Root 87 : 3.963328794387157 Change is -0.000000013604231 Root 88 : 3.992919589063894 Change is -0.000112972922531 Root 89 : 3.997133862540793 Change is -0.000000074099377 Root 90 : 4.059036698942218 Change is -0.000277013841740 Root 91 : 4.062908739863095 Change is -0.000000201782964 Root 92 : 4.063030827132813 Change is -0.000008284538213 Root 93 : 4.063627496350338 Change is -0.000016084248220 Root 94 : 4.079135968147375 Change is -0.000000756265504 Root 95 : 4.080964528156972 Change is -0.000000284126726 Root 96 : 4.099608586205120 Change is -0.000000252248599 Root 97 : 4.105705182642910 Change is -0.000000409262568 Root 98 : 4.109498216034027 Change is -0.000000464214845 Root 99 : 4.127803592539414 Change is -0.000003215473418 Root 100 : 4.129742504510742 Change is -0.000000003838355 Iteration 9 Dimension 592 NMult 1392 CISAX: IP= 1 NPass= 1 NMax= 5. CISAX will form 5 AO SS matrices at one time. NMat= 5 NSing= 5. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 not converged, maximum delta is 0.001739283351409 Root 93 not converged, maximum delta is 0.001195706914204 Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.258003917221033 Change is -0.000000000109037 Root 2 : -0.171787080766247 Change is -0.000000000025234 Root 3 : 0.137399042275392 Change is -0.000000000049829 Root 4 : 0.344910741178587 Change is -0.000000000528680 Root 5 : 0.919684022953364 Change is -0.000000000142731 Root 6 : 1.014614528638341 Change is -0.000000000484963 Root 7 : 1.164083694496118 Change is -0.000000000006964 Root 8 : 1.244248629132999 Change is -0.000000000081431 Root 9 : 1.283549055186502 Change is -0.000000002728289 Root 10 : 1.344657670379829 Change is -0.000000000031207 Root 11 : 1.511929588960125 Change is -0.000000000034587 Root 12 : 1.664874803865104 Change is -0.000000000678299 Root 13 : 1.668993187572378 Change is -0.000000000241640 Root 14 : 1.719574520600520 Change is -0.000000000052977 Root 15 : 1.741868084109844 Change is -0.000000000864175 Root 16 : 1.746022059898955 Change is -0.000000000608734 Root 17 : 1.902007817547918 Change is -0.000000000001279 Root 18 : 1.902116144906775 Change is -0.000000000003236 Root 19 : 1.915473253532641 Change is -0.000000000604240 Root 20 : 1.985663198253610 Change is -0.000000000009752 Root 21 : 2.041507394629615 Change is -0.000000000179651 Root 22 : 2.053332560881214 Change is -0.000000000000129 Root 23 : 2.068787512515109 Change is -0.000000000002172 Root 24 : 2.091889796007130 Change is -0.000000000105552 Root 25 : 2.164753659701462 Change is -0.000000001864830 Root 26 : 2.192921357071230 Change is -0.000000000101943 Root 27 : 2.210961842878342 Change is -0.000000000334149 Root 28 : 2.219972157519896 Change is -0.000000000477481 Root 29 : 2.275726345990876 Change is -0.000000000574051 Root 30 : 2.308918762401411 Change is -0.000000000052837 Root 31 : 2.371847122549584 Change is -0.000000001950064 Root 32 : 2.432401042694651 Change is -0.000000000082472 Root 33 : 2.484869150416278 Change is -0.000000000002200 Root 34 : 2.488055478597649 Change is -0.000000000146639 Root 35 : 2.654545511862008 Change is -0.000000000025171 Root 36 : 2.722495266400134 Change is -0.000000000305747 Root 37 : 2.775274751846714 Change is -0.000000000278989 Root 38 : 2.799728182903631 Change is -0.000000009247669 Root 39 : 2.806768216900953 Change is -0.000000000030625 Root 40 : 2.899166146121648 Change is -0.000000000013944 Root 41 : 2.901404310325243 Change is -0.000000000007440 Root 42 : 2.904682336908569 Change is -0.000000000244170 Root 43 : 2.948634200497962 Change is -0.000000000109587 Root 44 : 2.954152354541734 Change is -0.000000009098814 Root 45 : 3.056709309166788 Change is -0.000000000015706 Root 46 : 3.057720875188231 Change is -0.000000000015580 Root 47 : 3.083223317895383 Change is -0.000000000367382 Root 48 : 3.128535978870653 Change is -0.000000001859294 Root 49 : 3.129879455715479 Change is -0.000000000107007 Root 50 : 3.176045795536237 Change is -0.000000000000511 Root 51 : 3.204029990539491 Change is -0.000000015425229 Root 52 : 3.213613796067721 Change is -0.000000000057935 Root 53 : 3.222375126053721 Change is -0.000000000002573 Root 54 : 3.225562960516774 Change is -0.000000000192588 Root 55 : 3.294329699988255 Change is -0.000000000382443 Root 56 : 3.303681914191022 Change is -0.000000000369018 Root 57 : 3.324092943262594 Change is -0.000000004745381 Root 58 : 3.335354289951803 Change is -0.000000004306615 Root 59 : 3.367525621675778 Change is -0.000000000218334 Root 60 : 3.425450751551601 Change is -0.000000002955161 Root 61 : 3.447300495365823 Change is -0.000000000017560 Root 62 : 3.463919722409341 Change is -0.000000000475970 Root 63 : 3.529151054433316 Change is -0.000000000791588 Root 64 : 3.567199019175636 Change is -0.000000017478322 Root 65 : 3.568688607888705 Change is -0.000000000224192 Root 66 : 3.586683872838194 Change is -0.000000001567529 Root 67 : 3.595881456120138 Change is -0.000000000311884 Root 68 : 3.601602173331587 Change is -0.000000000109020 Root 69 : 3.603924504147710 Change is -0.000000000108318 Root 70 : 3.627661677307992 Change is -0.000000001389238 Root 71 : 3.675981904668207 Change is -0.000000003079428 Root 72 : 3.688595712374297 Change is -0.000000427088543 Root 73 : 3.698328034597964 Change is -0.000000000014633 Root 74 : 3.715221163628283 Change is -0.000000000540427 Root 75 : 3.770077444132979 Change is -0.000000006332973 Root 76 : 3.777556165332340 Change is -0.000000001906740 Root 77 : 3.781365918606277 Change is -0.000000000254243 Root 78 : 3.787089188911736 Change is -0.000000003981466 Root 79 : 3.809265792054626 Change is -0.000000000615765 Root 80 : 3.826233094474486 Change is -0.000000145878206 Root 81 : 3.880539042792489 Change is -0.000000000425848 Root 82 : 3.896294563771092 Change is -0.000000003631299 Root 83 : 3.920890085635911 Change is -0.000000005046407 Root 84 : 3.937208728633177 Change is -0.000000023925394 Root 85 : 3.938377644133619 Change is -0.000000028438143 Root 86 : 3.946627517808061 Change is -0.000000009044216 Root 87 : 3.963328771154127 Change is -0.000000023233030 Root 88 : 3.992906366352155 Change is -0.000013222711739 Root 89 : 3.997133841891379 Change is -0.000000020649414 Root 90 : 4.059002420398755 Change is -0.000034278543462 Root 91 : 4.062908707338296 Change is -0.000000032524800 Root 92 : 4.063029681680310 Change is -0.000001145452504 Root 93 : 4.063625286964596 Change is -0.000002209385742 Root 94 : 4.079135901635468 Change is -0.000000066511907 Root 95 : 4.080964476471030 Change is -0.000000051685941 Root 96 : 4.099608533318067 Change is -0.000000052887053 Root 97 : 4.105705097370080 Change is -0.000000085272830 Root 98 : 4.109498146728491 Change is -0.000000069305536 Root 99 : 4.127802817890452 Change is -0.000000774648961 Root 100 : 4.129742503695189 Change is -0.000000000815552 Iteration 10 Dimension 594 NMult 1394 CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : -0.258003917318525 Change is -0.000000000097491 Root 2 : -0.171787080767737 Change is -0.000000000001490 Root 3 : 0.137399042262139 Change is -0.000000000013253 Root 4 : 0.344910740914476 Change is -0.000000000264111 Root 5 : 0.919684022854931 Change is -0.000000000098432 Root 6 : 1.014614528608445 Change is -0.000000000029896 Root 7 : 1.164083694491676 Change is -0.000000000004442 Root 8 : 1.244248629125553 Change is -0.000000000007446 Root 9 : 1.283549054851413 Change is -0.000000000335089 Root 10 : 1.344657670378436 Change is -0.000000000001393 Root 11 : 1.511929588950462 Change is -0.000000000009663 Root 12 : 1.664874803851590 Change is -0.000000000013514 Root 13 : 1.668993187540465 Change is -0.000000000031913 Root 14 : 1.719574520515851 Change is -0.000000000084669 Root 15 : 1.741868084093538 Change is -0.000000000016307 Root 16 : 1.746022059854449 Change is -0.000000000044506 Root 17 : 1.902007817546175 Change is -0.000000000001744 Root 18 : 1.902116144904028 Change is -0.000000000002747 Root 19 : 1.915473252616958 Change is -0.000000000915683 Root 20 : 1.985663198249727 Change is -0.000000000003884 Root 21 : 2.041507394586704 Change is -0.000000000042911 Root 22 : 2.053332560881196 Change is -0.000000000000018 Root 23 : 2.068787512513829 Change is -0.000000000001280 Root 24 : 2.091889796004375 Change is -0.000000000002754 Root 25 : 2.164753659425536 Change is -0.000000000275926 Root 26 : 2.192921357041680 Change is -0.000000000029551 Root 27 : 2.210961842822863 Change is -0.000000000055479 Root 28 : 2.219972157317180 Change is -0.000000000202716 Root 29 : 2.275726345660483 Change is -0.000000000330393 Root 30 : 2.308918762400590 Change is -0.000000000000821 Root 31 : 2.371847121926804 Change is -0.000000000622780 Root 32 : 2.432401042625091 Change is -0.000000000069560 Root 33 : 2.484869150415347 Change is -0.000000000000932 Root 34 : 2.488055478533566 Change is -0.000000000064083 Root 35 : 2.654545511861334 Change is -0.000000000000674 Root 36 : 2.722495266278224 Change is -0.000000000121910 Root 37 : 2.775274751775714 Change is -0.000000000071000 Root 38 : 2.799728174584853 Change is -0.000000008318778 Root 39 : 2.806768216896452 Change is -0.000000000004501 Root 40 : 2.899166146120532 Change is -0.000000000001116 Root 41 : 2.901404310324587 Change is -0.000000000000656 Root 42 : 2.904682336858719 Change is -0.000000000049849 Root 43 : 2.948634200415035 Change is -0.000000000082927 Root 44 : 2.954152350844780 Change is -0.000000003696954 Root 45 : 3.056709309160317 Change is -0.000000000006471 Root 46 : 3.057720875187107 Change is -0.000000000001125 Root 47 : 3.083223317775233 Change is -0.000000000120150 Root 48 : 3.128535978494986 Change is -0.000000000375667 Root 49 : 3.129879455687927 Change is -0.000000000027553 Root 50 : 3.176045795536211 Change is -0.000000000000026 Root 51 : 3.204029985194899 Change is -0.000000005344592 Root 52 : 3.213613796052519 Change is -0.000000000015202 Root 53 : 3.222375126051245 Change is -0.000000000002477 Root 54 : 3.225562960033294 Change is -0.000000000483480 Root 55 : 3.294329699909575 Change is -0.000000000078681 Root 56 : 3.303681914061309 Change is -0.000000000129713 Root 57 : 3.324092943179643 Change is -0.000000000082951 Root 58 : 3.335354289177527 Change is -0.000000000774276 Root 59 : 3.367525621575728 Change is -0.000000000100050 Root 60 : 3.425450751518296 Change is -0.000000000033305 Root 61 : 3.447300495364867 Change is -0.000000000000957 Root 62 : 3.463919722317115 Change is -0.000000000092226 Root 63 : 3.529151053851539 Change is -0.000000000581777 Root 64 : 3.567199019103508 Change is -0.000000000072128 Root 65 : 3.568688607886662 Change is -0.000000000002043 Root 66 : 3.586683872829147 Change is -0.000000000009047 Root 67 : 3.595881456049885 Change is -0.000000000070253 Root 68 : 3.601602173262077 Change is -0.000000000069510 Root 69 : 3.603924504147618 Change is -0.000000000000091 Root 70 : 3.627661677253645 Change is -0.000000000054347 Root 71 : 3.675981904314014 Change is -0.000000000354193 Root 72 : 3.688595709598882 Change is -0.000000002775415 Root 73 : 3.698328034517343 Change is -0.000000000080621 Root 74 : 3.715221163397178 Change is -0.000000000231105 Root 75 : 3.770077441826230 Change is -0.000000002306749 Root 76 : 3.777556165060381 Change is -0.000000000271958 Root 77 : 3.781365918531374 Change is -0.000000000074903 Root 78 : 3.787089188303877 Change is -0.000000000607859 Root 79 : 3.809265791694283 Change is -0.000000000360343 Root 80 : 3.826233086599988 Change is -0.000000007874497 Root 81 : 3.880539042750186 Change is -0.000000000042303 Root 82 : 3.896294562438700 Change is -0.000000001332392 Root 83 : 3.920890085029490 Change is -0.000000000606421 Root 84 : 3.937208725835807 Change is -0.000000002797371 Root 85 : 3.938377628718183 Change is -0.000000015415436 Root 86 : 3.946627515450450 Change is -0.000000002357611 Root 87 : 3.963328769267174 Change is -0.000000001886953 Root 88 : 3.992906279080604 Change is -0.000000087271551 Root 89 : 3.997133839067868 Change is -0.000000002823511 Root 90 : 4.059000757138793 Change is -0.000001663259963 Root 91 : 4.062908702147373 Change is -0.000000005190922 Root 92 : 4.063029492567730 Change is -0.000000189112580 Root 93 : 4.063624927308679 Change is -0.000000359655918 Root 94 : 4.079135901543269 Change is -0.000000000092199 Root 95 : 4.080964467860887 Change is -0.000000008610144 Root 96 : 4.099608523618075 Change is -0.000000009699992 Root 97 : 4.105705089039786 Change is -0.000000008330295 Root 98 : 4.109498139467060 Change is -0.000000007261431 Root 99 : 4.127802643265472 Change is -0.000000174624980 Root 100 : 4.129742503613100 Change is -0.000000000082089 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 1.5370 0.3324 -0.2136 0.0213 5 0.0000 0.0000 0.0001 0.0000 6 0.3950 -1.6370 -1.8686 0.1573 7 0.0000 0.0000 0.0000 0.0000 8 -0.2793 -0.3028 -0.2145 0.0066 9 0.0000 0.0000 0.0000 0.0000 10 -0.2121 0.9237 1.1522 0.0733 11 0.0000 -0.0001 0.0001 0.0000 12 -0.0003 0.0019 -0.0017 0.0000 13 0.1928 -1.3846 1.2021 0.1390 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0006 -0.0012 0.0006 0.0000 18 0.0192 -0.0312 0.0257 0.0001 19 0.2073 -0.9524 0.9050 0.0830 20 0.0961 0.0836 0.2165 0.0031 21 -0.0063 -0.0730 -0.2720 0.0040 22 -0.0009 -0.0016 -0.0052 0.0000 23 -0.0599 -0.0491 -0.1377 0.0013 24 0.0000 0.0000 0.0000 0.0000 25 0.0001 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 -0.0002 0.0001 0.0000 28 -0.1152 0.7802 -0.6382 0.0560 29 0.1100 0.1774 0.1842 0.0043 30 0.0000 0.0000 0.0000 0.0000 31 0.0181 -0.0900 -0.1252 0.0014 32 -0.0926 -0.1446 -0.1531 0.0032 33 0.0038 0.0059 0.0102 0.0000 34 -0.0003 -0.0005 -0.0008 0.0000 35 0.0000 0.0000 0.0000 0.0000 36 -0.0792 0.1960 0.1866 0.0053 37 -0.0002 -0.0001 -0.0001 0.0000 38 0.1783 0.1341 -0.0531 0.0036 39 0.0000 0.0000 0.0000 0.0000 40 0.0024 -0.0153 -0.0120 0.0000 41 0.0021 -0.0152 -0.0120 0.0000 42 -0.0001 0.0013 0.0010 0.0000 43 -0.0957 0.1530 -0.1282 0.0035 44 0.0000 0.0000 0.0000 0.0000 45 0.0069 -0.0828 -0.0894 0.0011 46 0.0049 -0.0587 -0.0637 0.0006 47 -0.0820 0.6116 0.8343 0.0813 48 -0.0022 0.9858 -0.7188 0.1141 49 0.0000 0.0001 -0.0001 0.0000 50 -0.0015 -0.0024 0.0033 0.0000 51 -0.0167 -0.0162 0.1611 0.0021 52 0.0000 0.0000 0.0000 0.0000 53 -0.0031 -0.0347 0.0274 0.0002 54 -0.0279 0.7095 -0.5858 0.0670 55 -0.0154 -0.0267 -0.0350 0.0002 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 -0.0847 0.1440 0.2393 0.0070 60 -0.0001 0.0000 0.0000 0.0000 61 -0.0032 0.0041 0.0049 0.0000 62 0.2380 0.9678 -0.8214 0.1416 63 -0.0335 0.0810 -0.1296 0.0021 64 -0.0021 -0.0008 -0.0026 0.0000 65 0.0000 0.0000 0.0000 0.0000 66 -0.0003 0.0000 -0.0004 0.0000 67 -0.1473 -0.1193 0.1520 0.0052 68 0.1204 -0.4304 0.4189 0.0331 69 -0.0294 -0.0513 0.0016 0.0003 70 -0.0001 -0.0001 -0.0001 0.0000 71 0.0656 -0.4898 -0.4493 0.0402 72 0.0052 0.0000 0.0035 0.0000 73 -0.1682 0.1386 0.4023 0.0190 74 -0.0009 -0.0007 -0.0009 0.0000 75 0.1812 -1.0826 -1.2793 0.2625 76 0.0002 -0.0009 -0.0010 0.0000 77 0.0218 -0.1983 -0.2400 0.0090 78 -0.0001 0.0001 0.0001 0.0000 79 0.0005 0.0002 0.0003 0.0000 80 0.0221 -0.0665 -0.0151 0.0005 81 0.0001 0.0001 0.0001 0.0000 82 -0.0778 0.1324 0.0779 0.0028 83 -0.0568 -0.0546 -0.0302 0.0007 84 0.0471 0.1387 -0.0138 0.0021 85 0.0211 0.3859 0.3127 0.0238 86 -0.0001 0.0002 0.0000 0.0000 87 0.0000 0.0000 0.0001 0.0000 88 0.0113 0.0038 0.0098 0.0000 89 0.0606 0.1425 0.0698 0.0028 90 0.0348 -0.0054 -0.0017 0.0001 91 -0.0786 -0.0057 0.0334 0.0007 92 -0.4528 -0.0276 0.1873 0.0240 93 -0.1534 -0.0692 0.1355 0.0046 94 0.0682 0.0411 0.1047 0.0017 95 0.3679 0.0862 -0.0063 0.0143 96 0.0001 0.0001 0.0001 0.0000 97 0.0003 0.0002 0.0003 0.0000 98 -0.3048 -0.0984 0.0091 0.0103 99 0.7834 -0.1708 -0.2230 0.0700 100 -0.0009 0.0002 0.0002 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0172 0.0116 -0.0330 0.0799 5 0.0000 0.0000 0.0000 0.0000 6 0.0095 -0.0425 -0.0535 0.0850 7 0.0000 0.0000 0.0000 0.0000 8 0.0010 -0.0128 -0.0055 0.0029 9 0.0000 0.0000 0.0000 0.0000 10 -0.0049 0.0306 0.0258 0.0220 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0053 -0.0086 0.0030 0.0012 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 18 -0.0001 -0.0003 0.0003 0.0000 19 0.0080 -0.0092 0.0074 0.0019 20 -0.0028 0.0066 0.0115 0.0017 21 -0.0026 -0.0017 0.0048 0.0003 22 0.0000 -0.0002 -0.0004 0.0000 23 0.0011 -0.0049 -0.0083 0.0008 24 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 28 -0.0195 -0.0076 0.0048 0.0038 29 0.0304 0.0289 0.0462 0.0310 30 0.0000 0.0000 0.0000 0.0000 31 0.0006 -0.0054 -0.0051 0.0004 32 -0.0121 -0.0150 -0.0223 0.0065 33 0.0005 0.0007 0.0007 0.0000 34 0.0000 -0.0001 -0.0001 0.0000 35 0.0000 0.0000 0.0000 0.0000 36 0.0003 -0.0217 0.0153 0.0047 37 0.0000 0.0000 0.0000 0.0000 38 0.0003 -0.0097 0.0089 0.0011 39 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0005 0.0000 0.0000 41 0.0000 0.0005 0.0000 0.0000 42 0.0000 0.0000 0.0000 0.0000 43 0.0070 0.0084 -0.0073 0.0011 44 0.0000 0.0000 0.0000 0.0000 45 0.0015 0.0049 0.0027 0.0002 46 0.0010 0.0034 0.0019 0.0001 47 0.0020 -0.0251 -0.0378 0.0121 48 -0.0037 -0.0532 0.0422 0.0268 49 0.0000 0.0000 0.0000 0.0000 50 0.0001 0.0002 -0.0002 0.0000 51 0.0020 0.0040 -0.0075 0.0004 52 0.0000 0.0000 0.0000 0.0000 53 0.0002 0.0018 -0.0018 0.0000 54 -0.0040 -0.0398 0.0341 0.0155 55 -0.0026 0.0135 0.0016 0.0011 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 -0.0032 -0.0113 -0.0117 0.0015 60 0.0000 0.0000 0.0000 0.0000 61 -0.0002 -0.0015 -0.0023 0.0000 62 -0.0141 -0.0689 0.0591 0.0442 63 -0.0095 -0.0187 -0.0003 0.0023 64 -0.0004 -0.0004 -0.0004 0.0000 65 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 67 -0.0125 0.0081 -0.0067 0.0013 68 0.0046 0.0182 -0.0194 0.0037 69 -0.0016 -0.0017 -0.0037 0.0001 70 0.0000 0.0000 0.0000 0.0000 71 -0.0086 0.0020 -0.0078 0.0007 72 -0.0004 0.0001 0.0001 0.0000 73 -0.0230 0.0048 -0.0196 0.0046 74 0.0000 -0.0001 -0.0001 0.0000 75 -0.0079 0.0582 0.0697 0.0400 76 0.0000 0.0001 0.0001 0.0000 77 -0.0045 0.0110 0.0128 0.0015 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 80 -0.0076 0.0167 0.0014 0.0016 81 0.0000 0.0000 0.0000 0.0000 82 0.0020 -0.0217 0.0121 0.0029 83 -0.0011 -0.0012 -0.0117 0.0006 84 -0.0046 -0.0203 0.0217 0.0042 85 0.0036 -0.0084 -0.0220 0.0026 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0000 88 -0.0004 0.0006 -0.0006 0.0000 89 -0.0073 -0.0053 0.0030 0.0004 90 -0.0030 0.0000 -0.0003 0.0000 91 0.0020 0.0006 -0.0024 0.0000 92 0.0140 0.0036 -0.0119 0.0016 93 -0.0250 -0.0012 -0.0257 0.0057 94 0.0024 0.0069 0.0016 0.0002 95 0.0405 0.0014 0.0040 0.0074 96 0.0000 0.0000 0.0000 0.0000 97 0.0000 0.0000 0.0000 0.0000 98 0.0258 0.0011 -0.0143 0.0039 99 -0.0444 0.0019 0.0107 0.0092 100 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 4 0.0310 0.1605 -0.0871 5 0.0000 0.0000 0.0000 6 -1.1285 -0.2429 0.1427 7 0.0000 0.0000 0.0000 8 -0.0454 0.1407 -0.1620 9 0.0000 0.0000 0.0000 10 0.3365 -0.7145 0.9054 11 0.0000 0.0000 0.0000 12 0.0002 -0.0009 -0.0010 13 -0.1636 0.6531 0.6551 14 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 17 0.0001 -0.0014 -0.0004 18 0.0026 -0.0413 -0.0114 19 0.2582 -1.1851 -1.1104 20 -0.0501 0.0236 -0.0194 21 0.0219 -1.1119 0.9575 22 0.0015 -0.0017 0.0005 23 0.0424 -0.0478 0.0261 24 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 27 0.0000 0.0001 0.0001 28 0.0067 -0.3359 -0.5830 29 -0.2586 0.4702 -0.1185 30 -0.0001 0.0001 0.0000 31 2.0354 0.2024 0.2271 32 0.0892 -0.2141 0.1038 33 -0.0020 0.0073 -0.0048 34 0.0002 -0.0005 0.0004 35 0.0000 0.0000 0.0000 36 0.4287 -0.0409 -0.0646 37 0.0000 0.0000 0.0000 38 0.0365 -0.0278 -0.0379 39 0.0000 0.0000 0.0000 40 0.0068 -0.0071 -0.0001 41 0.0067 -0.0070 -0.0001 42 -0.0006 0.0006 0.0000 43 0.0137 0.0962 0.1255 44 0.0000 0.0000 0.0000 45 -0.0131 -0.0344 0.0468 46 -0.0096 -0.0243 0.0326 47 0.1859 0.2894 -0.1933 48 0.0107 -0.2416 -0.3678 49 0.0000 0.0000 0.0000 50 0.0002 0.0005 0.0013 51 -0.0029 -0.3450 0.3499 52 0.0000 0.0000 0.0000 53 0.0018 0.0005 -0.0025 54 -0.0542 0.0380 0.0621 55 -0.1443 -0.0330 0.0858 56 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 59 -0.2513 -0.1075 -0.0313 60 0.0000 0.0000 0.0000 61 0.0122 -0.0253 0.0243 62 -0.0619 -0.1912 -0.2688 63 0.4559 -0.0983 -0.0488 64 -0.0001 -0.0038 0.0039 65 0.0000 -0.0001 0.0000 66 -0.0001 -0.0002 0.0004 67 -0.0709 -0.1002 -0.1381 68 -0.0210 0.1290 0.1689 69 -0.0173 -0.0149 0.0648 70 0.0000 -0.0001 0.0001 71 1.0030 0.0360 0.2458 72 -0.0025 -0.0021 0.0012 73 -0.3904 0.1257 0.0115 74 -0.0004 -0.0007 0.0015 75 0.2348 -0.2897 0.3811 76 0.0002 -0.0002 0.0003 77 0.0388 -0.0608 0.0749 78 -0.0001 0.0000 0.0001 79 0.0003 0.0003 -0.0008 80 -0.3793 -0.0527 -0.7439 81 0.0000 0.0001 -0.0002 82 -0.3142 -0.0785 -0.1192 83 -0.0994 -0.0171 0.0831 84 0.3854 -0.2339 0.0645 85 -0.3384 -0.1367 0.2117 86 0.0000 -0.0003 0.0002 87 0.0002 -0.0002 0.0001 88 -0.0156 0.0073 -0.0135 89 -0.9946 -0.0517 -0.1929 90 -0.0305 -0.0111 0.0392 91 0.0286 0.0183 -0.0623 92 0.2067 0.1129 -0.4099 93 -0.4056 -0.0540 0.4272 94 0.1060 0.0110 -0.1634 95 -0.0078 0.2017 0.2051 96 0.0001 -0.0002 0.0002 97 0.0004 -0.0003 0.0000 98 -0.1275 0.3089 -0.2227 99 -0.0227 0.0299 -0.1984 100 0.0001 -0.0001 0.0004 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0005 0.0019 0.0029 98.0182 5 0.0000 0.0000 0.0000 0.0000 6 -0.0108 0.0103 -0.0076 -50.9852 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 -0.0018 0.0009 -4.9118 9 0.0000 0.0000 0.0000 0.0000 10 -0.0017 -0.0219 0.0234 -0.8310 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 -0.0009 -0.0056 0.0020 -17.2344 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0001 18 0.0000 0.0000 0.0000 0.0298 19 0.0021 0.0109 -0.0082 16.1317 20 0.0001 0.0002 -0.0002 0.2392 21 -0.0001 0.0019 0.0046 20.2429 22 0.0000 0.0000 0.0000 0.0005 23 0.0000 0.0002 -0.0002 0.1947 24 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 28 -0.0001 0.0026 -0.0028 -1.0033 29 -0.0079 0.0136 -0.0055 0.6737 30 0.0000 0.0000 0.0000 0.0000 31 0.0013 -0.0011 -0.0012 -2.5996 32 -0.0011 0.0032 -0.0023 -0.5062 33 0.0000 0.0000 0.0000 0.0011 34 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 36 0.0001 0.0009 -0.0010 0.0595 37 0.0000 0.0000 0.0000 0.0000 38 0.0000 0.0003 -0.0003 -0.1303 39 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 -0.0089 41 0.0000 0.0000 0.0000 -0.0082 42 0.0000 0.0000 0.0000 -0.0001 43 0.0001 0.0008 -0.0009 -0.0180 44 0.0000 0.0000 0.0000 0.0000 45 0.0000 -0.0002 0.0001 -0.1342 46 0.0000 -0.0001 0.0001 -0.0639 47 0.0004 -0.0073 0.0073 0.9055 48 0.0000 0.0128 -0.0155 -5.5596 49 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 0.0000 -0.0004 51 0.0000 -0.0014 -0.0026 -8.0294 52 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.0000 0.0116 54 0.0002 -0.0015 0.0021 1.6295 55 0.0004 -0.0004 0.0001 0.1400 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 0.0008 0.0012 0.0004 4.5518 60 0.0000 0.0000 0.0000 0.0000 61 0.0000 0.0000 -0.0001 -0.0348 62 0.0009 0.0132 -0.0159 -3.3944 63 -0.0043 0.0018 0.0000 -4.4988 64 0.0000 0.0000 0.0000 0.0004 65 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 67 0.0009 -0.0008 0.0009 1.7714 68 -0.0001 0.0023 -0.0033 -1.8315 69 0.0000 0.0000 -0.0002 -0.3269 70 0.0000 0.0000 0.0000 0.0000 71 -0.0086 0.0001 -0.0019 -18.2887 72 0.0000 0.0000 0.0000 0.0017 73 0.0090 0.0006 -0.0002 16.2163 74 0.0000 0.0000 0.0000 0.0000 75 -0.0019 -0.0168 0.0266 13.3929 76 0.0000 0.0000 0.0000 0.0000 77 -0.0002 -0.0007 0.0010 0.1889 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 80 0.0029 -0.0009 -0.0011 1.5723 81 0.0000 0.0000 0.0000 0.0000 82 -0.0006 0.0017 -0.0014 -0.5859 83 0.0001 0.0000 -0.0010 -1.3712 84 -0.0018 0.0047 0.0014 7.1424 85 -0.0012 0.0011 -0.0047 -7.7471 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0000 88 0.0000 0.0000 0.0000 0.0314 89 0.0072 0.0003 -0.0006 11.1320 90 0.0001 0.0000 0.0000 0.1216 91 0.0001 0.0000 0.0001 0.3427 92 0.0029 0.0004 0.0049 12.9297 93 0.0101 0.0001 -0.0110 -1.2463 94 0.0003 0.0001 -0.0003 0.1103 95 -0.0003 0.0003 0.0008 1.2532 96 0.0000 0.0000 0.0000 0.0000 97 0.0000 0.0000 0.0000 0.0000 98 -0.0033 0.0003 0.0032 0.3522 99 0.0010 0.0001 -0.0021 -1.6515 100 0.0000 0.0000 0.0000 0.0000 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0476 0.0533 0.0186 -28.1719 5 0.0000 0.0000 0.0000 0.0000 6 -0.4458 0.3977 -0.2666 74.1729 7 0.0000 0.0000 0.0000 0.0000 8 0.0127 -0.0426 0.0348 -1.1376 9 0.0000 0.0000 0.0000 0.0000 10 -0.0714 -0.6600 1.0432 -73.4943 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0001 13 -0.0315 -0.9042 0.7875 34.9543 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 -0.0004 18 0.0001 0.0013 -0.0003 -0.2470 19 0.0535 1.1288 -1.0048 -41.8297 20 -0.0048 0.0020 -0.0042 1.6595 21 -0.0001 0.0812 -0.2604 42.2790 22 0.0000 0.0000 0.0000 0.0002 23 -0.0025 0.0023 -0.0036 0.8946 24 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 28 -0.0008 -0.2621 0.3720 -25.7333 29 -0.0284 0.0834 -0.0218 -7.8166 30 0.0000 0.0000 0.0000 0.0000 31 0.0368 -0.0182 -0.0284 2.3181 32 -0.0083 0.0310 -0.0159 -1.6014 33 0.0000 0.0000 0.0000 0.0033 34 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 36 -0.0340 -0.0080 -0.0121 12.7401 37 0.0000 0.0000 0.0000 0.0000 38 0.0065 -0.0037 0.0020 -1.1297 39 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0001 0.0000 -0.0300 41 0.0000 0.0001 0.0000 -0.0286 42 0.0000 0.0000 0.0000 -0.0002 43 -0.0013 0.0147 -0.0161 0.6295 44 0.0000 0.0000 0.0000 0.0000 45 -0.0001 0.0028 -0.0042 0.3365 46 0.0000 0.0014 -0.0021 0.1645 47 -0.0152 0.1770 -0.1612 -0.1240 48 0.0000 -0.2381 0.2644 -6.1827 49 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 0.0000 -0.0007 51 0.0000 0.0056 0.0564 -14.6216 52 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 -0.0001 0.0215 54 0.0015 0.0269 -0.0364 1.8680 55 0.0022 0.0009 -0.0030 -0.0240 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 0.0213 -0.0155 -0.0075 0.3994 60 0.0000 0.0000 0.0000 0.0000 61 0.0000 -0.0001 0.0001 0.0059 62 -0.0147 -0.1850 0.2208 -4.9597 63 -0.0153 -0.0080 0.0063 3.9846 64 0.0000 0.0000 0.0000 0.0016 65 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 67 0.0104 0.0120 -0.0210 -0.3332 68 -0.0025 -0.0555 0.0708 -2.9933 69 0.0005 0.0008 0.0001 -0.3241 70 0.0000 0.0000 0.0000 0.0000 71 0.0658 -0.0176 -0.1104 14.6739 72 0.0000 0.0000 0.0000 0.0020 73 0.0657 0.0174 0.0046 -20.6713 74 0.0000 0.0000 0.0000 0.0001 75 0.0425 0.3136 -0.4875 30.9654 76 0.0000 0.0000 0.0000 0.0000 77 0.0008 0.0121 -0.0180 1.1942 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 80 -0.0084 0.0035 0.0112 -1.4899 81 0.0000 0.0000 0.0000 0.0000 82 0.0244 -0.0104 -0.0093 -1.1189 83 0.0056 0.0009 -0.0025 -0.9592 84 0.0181 -0.0325 -0.0009 3.5854 85 -0.0071 -0.0527 0.0662 -1.4934 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0000 88 -0.0002 0.0000 -0.0001 0.0663 89 -0.0603 -0.0074 -0.0135 19.1227 90 -0.0011 0.0001 -0.0001 0.2510 91 -0.0023 -0.0001 -0.0021 1.0458 92 -0.0936 -0.0031 -0.0768 40.8921 93 0.0622 0.0037 0.0579 -29.1897 94 0.0072 0.0005 -0.0171 2.2208 95 -0.0029 0.0174 -0.0013 -3.1175 96 0.0000 0.0000 0.0000 0.0000 97 0.0000 0.0000 0.0000 0.0000 98 0.0389 -0.0304 -0.0020 -1.5154 99 -0.0178 -0.0051 0.0442 -5.0282 100 0.0000 0.0000 0.0000 0.0000 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 0.0264 0.0039 0.0071 -0.0249 5 0.0000 0.0000 0.0000 0.0000 6 0.0038 0.0696 0.0999 -0.1155 7 0.0000 0.0000 0.0000 0.0000 8 -0.0003 0.0039 0.0012 -0.0032 9 0.0000 0.0000 0.0000 0.0000 10 0.0010 0.0283 0.0297 -0.0394 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 13 0.0010 0.0119 0.0036 -0.0110 14 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 19 0.0017 0.0088 0.0067 -0.0114 20 -0.0003 0.0006 0.0025 -0.0018 21 0.0000 0.0001 -0.0013 0.0008 22 0.0000 0.0000 0.0000 0.0000 23 -0.0001 0.0002 0.0011 -0.0009 24 0.0000 0.0000 0.0000 0.0000 25 0.0000 0.0000 0.0000 0.0000 26 0.0000 0.0000 0.0000 0.0000 27 0.0000 0.0000 0.0000 0.0000 28 0.0022 -0.0059 -0.0030 0.0045 29 0.0033 0.0051 0.0085 -0.0113 30 0.0000 0.0000 0.0000 0.0000 31 0.0000 0.0005 0.0006 -0.0008 32 0.0011 0.0022 0.0034 -0.0045 33 0.0000 0.0000 0.0000 0.0000 34 0.0000 0.0000 0.0000 0.0000 35 0.0000 0.0000 0.0000 0.0000 36 0.0000 -0.0043 0.0028 0.0010 37 0.0000 0.0000 0.0000 0.0000 38 0.0001 -0.0013 -0.0005 0.0011 39 0.0000 0.0000 0.0000 0.0000 40 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 0.0000 0.0000 42 0.0000 0.0000 0.0000 0.0000 43 -0.0007 0.0013 0.0009 -0.0010 44 0.0000 0.0000 0.0000 0.0000 45 0.0000 -0.0004 -0.0002 0.0004 46 0.0000 -0.0002 -0.0001 0.0002 47 -0.0002 -0.0153 -0.0316 0.0314 48 0.0000 -0.0524 -0.0303 0.0552 49 0.0000 0.0000 0.0000 0.0000 50 0.0000 0.0000 0.0000 0.0000 51 0.0000 -0.0001 -0.0012 0.0009 52 0.0000 0.0000 0.0000 0.0000 53 0.0000 -0.0001 -0.0001 0.0001 54 0.0001 -0.0283 -0.0200 0.0321 55 0.0000 -0.0004 -0.0001 0.0003 56 0.0000 0.0000 0.0000 0.0000 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 0.0000 0.0000 0.0000 59 0.0003 -0.0016 -0.0028 0.0028 60 0.0000 0.0000 0.0000 0.0000 61 0.0000 0.0000 0.0000 0.0000 62 -0.0034 -0.0667 -0.0485 0.0790 63 0.0003 -0.0015 0.0000 0.0008 64 0.0000 0.0000 0.0000 0.0000 65 0.0000 0.0000 0.0000 0.0000 66 0.0000 0.0000 0.0000 0.0000 67 0.0018 -0.0010 -0.0010 0.0001 68 0.0006 -0.0078 -0.0081 0.0103 69 0.0000 0.0001 0.0000 -0.0001 70 0.0000 0.0000 0.0000 0.0000 71 -0.0006 -0.0010 0.0035 -0.0013 72 0.0000 0.0000 0.0000 0.0000 73 0.0039 0.0007 -0.0079 0.0022 74 0.0000 0.0000 0.0000 0.0000 75 -0.0014 -0.0630 -0.0892 0.1024 76 0.0000 0.0000 0.0000 0.0000 77 -0.0001 -0.0022 -0.0031 0.0036 78 0.0000 0.0000 0.0000 0.0000 79 0.0000 0.0000 0.0000 0.0000 80 -0.0002 -0.0011 0.0000 0.0009 81 0.0000 0.0000 0.0000 0.0000 82 -0.0002 -0.0029 0.0009 0.0014 83 0.0001 0.0001 0.0004 -0.0003 84 -0.0002 -0.0028 -0.0003 0.0022 85 0.0001 -0.0032 -0.0069 0.0067 86 0.0000 0.0000 0.0000 0.0000 87 0.0000 0.0000 0.0000 0.0000 88 0.0000 0.0000 0.0000 0.0000 89 -0.0004 -0.0008 0.0002 0.0007 90 -0.0001 0.0000 0.0000 0.0001 91 -0.0002 0.0000 -0.0001 0.0002 92 -0.0063 -0.0001 -0.0022 0.0058 93 0.0038 0.0001 -0.0035 -0.0003 94 0.0002 0.0003 0.0002 -0.0004 95 0.0149 0.0001 0.0000 -0.0100 96 0.0000 0.0000 0.0000 0.0000 97 0.0000 0.0000 0.0000 0.0000 98 -0.0079 -0.0001 -0.0001 0.0054 99 -0.0348 -0.0003 -0.0024 0.0250 100 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A -0.2580 eV -4805.52 nm f=-0.0000 134A ->137A -0.68056 133B ->136B 0.68055 Excited State 2: ?Spin -A -0.1718 eV -7217.32 nm f=-0.0000 134A ->135A 0.61743 134A ->139A -0.30899 133B ->134B -0.61742 133B ->138B 0.30899 Excited State 3: ?Spin -A 0.1374 eV 9023.66 nm f=0.0000 134A ->135A 0.31194 134A ->139A 0.59366 133B ->134B -0.31193 133B ->138B -0.59366 Excited State 4: ?Spin -A 0.3449 eV 3594.67 nm f=0.0213 134A ->135A 0.69325 134A ->138A 0.11920 133B ->134B 0.69326 133B ->137B 0.11921 Excited State 5: ?Spin -A 0.9197 eV 1348.12 nm f=0.0000 122A ->141A 0.39147 129A ->141A -0.30710 134A ->141A -0.41695 121B ->140B -0.39154 129B ->140B 0.30710 133B ->140B 0.41695 Excited State 6: ?Spin -A 1.0146 eV 1221.98 nm f=0.1573 134A ->137A 0.62581 134A ->141A 0.24354 133B ->136B 0.62581 133B ->140B 0.24357 Excited State 7: ?Spin -A 1.1641 eV 1065.08 nm f=0.0000 134A ->135A 0.11163 134A ->138A -0.68477 133B ->134B -0.11163 133B ->137B 0.68479 Excited State 8: ?Spin -A 1.2442 eV 996.46 nm f=0.0066 134A ->135A -0.11795 134A ->138A 0.68983 133B ->134B -0.11795 133B ->137B 0.68980 Excited State 9: ?Spin -A 1.2835 eV 965.95 nm f=0.0000 116A ->141A 0.12360 122A ->145A 0.19042 123A ->141A -0.31796 125A ->141A -0.17653 126A ->141A 0.13253 127A ->141A 0.12985 128A ->141A 0.36981 129A ->145A -0.14971 134A ->145A -0.16862 116B ->140B -0.12285 121B ->144B -0.19045 122B ->140B 0.31119 123B ->140B -0.10030 124B ->140B 0.17003 125B ->140B -0.14045 126B ->140B -0.13002 127B ->140B -0.36966 129B ->144B 0.14971 133B ->144B 0.16862 Excited State 10: ?Spin -A 1.3447 eV 922.05 nm f=0.0733 122A ->141A -0.24643 129A ->141A 0.19983 134A ->137A -0.26581 134A ->141A 0.52183 121B ->140B -0.24650 129B ->140B 0.19985 133B ->136B -0.26581 133B ->140B 0.52180 Excited State 11: ?Spin -A 1.5119 eV 820.04 nm f=0.0000 129A ->137A 0.12544 132A ->139A -0.18439 134A ->146A 0.47546 134A ->152A -0.30209 134A ->153A -0.26341 134A ->155A -0.12500 129B ->136B -0.12545 132B ->138B 0.18438 133B ->145B -0.47547 133B ->151B 0.30204 133B ->152B 0.26391 133B ->154B 0.12531 Excited State 12: ?Spin -A 1.6649 eV 744.71 nm f=0.0000 122A ->145A 0.25297 123A ->141A 0.15617 128A ->141A -0.15710 129A ->145A -0.20877 134A ->141A 0.19449 134A ->145A -0.43956 121B ->144B -0.25270 122B ->140B -0.15293 127B ->140B 0.15749 129B ->144B 0.20844 133B ->140B -0.19439 133B ->144B 0.43876 Excited State 13: ?Spin -A 1.6690 eV 742.87 nm f=0.1390 122A ->145A -0.11183 123A ->141A 0.11208 128A ->141A -0.12753 129A ->145A 0.11170 134A ->139A 0.55885 134A ->145A 0.28317 121B ->144B -0.11254 122B ->140B 0.10892 127B ->140B -0.12705 129B ->144B 0.11228 133B ->138B 0.55893 133B ->144B 0.28439 Excited State 14: ?Spin -A 1.7196 eV 721.02 nm f=0.0000 122A ->141A 0.26462 125A ->145A -0.10020 128A ->141A 0.10429 129A ->141A -0.17708 134A ->141A 0.49861 134A ->145A 0.16338 121B ->140B -0.26466 124B ->144B 0.10095 127B ->140B -0.10405 129B ->140B 0.17703 133B ->140B -0.49868 133B ->144B -0.16339 Excited State 15: ?Spin -A 1.7419 eV 711.79 nm f=0.0000 123A ->141A 0.23976 123A ->145A -0.15300 125A ->141A -0.38528 125A ->145A 0.23436 126A ->141A 0.23563 126A ->145A -0.14702 132A ->141A -0.16864 122B ->140B -0.22066 122B ->144B 0.14102 124B ->140B 0.39743 124B ->144B -0.24158 125B ->140B -0.24247 125B ->144B 0.15116 132B ->140B 0.16865 Excited State 16: ?Spin -A 1.7460 eV 710.10 nm f=0.0000 123A ->141A -0.16113 123A ->145A -0.24978 125A ->141A 0.23270 125A ->145A 0.35329 126A ->141A -0.14042 126A ->145A -0.22129 127A ->145A 0.11139 132A ->141A 0.10798 132A ->145A 0.11920 122B ->140B 0.14924 122B ->144B 0.23080 124B ->138B -0.10237 124B ->140B -0.24090 124B ->144B -0.36437 125B ->140B 0.14430 125B ->144B 0.22737 126B ->144B -0.11131 132B ->140B -0.10798 132B ->144B -0.11920 Excited State 17: ?Spin -A 1.9020 eV 651.86 nm f=0.0000 134A ->136A -0.68005 133B ->135B 0.72933 Excited State 18: ?Spin -A 1.9021 eV 651.82 nm f=0.0001 134A ->136A 0.72934 133B ->135B 0.68006 Excited State 19: ?Spin -A 1.9155 eV 647.28 nm f=0.0830 116A ->141A 0.10788 122A ->145A 0.15862 123A ->141A -0.28294 125A ->141A -0.16795 126A ->141A 0.12308 127A ->141A 0.12392 128A ->141A 0.33428 129A ->145A -0.11477 134A ->139A 0.33218 134A ->145A -0.11337 116B ->140B 0.10726 121B ->144B 0.15863 122B ->140B -0.27717 124B ->140B -0.16234 125B ->140B 0.13038 126B ->140B 0.12406 127B ->140B 0.33411 129B ->144B -0.11477 133B ->138B 0.33218 133B ->144B -0.11339 Excited State 20: ?Spin -A 1.9857 eV 624.40 nm f=0.0031 133A ->136A 0.57467 133A ->140A 0.81067 Excited State 21: ?Spin -A 2.0415 eV 607.32 nm f=0.0040 122A ->141A -0.37923 123A ->145A 0.10310 128A ->145A -0.11818 129A ->141A 0.30217 130A ->141A -0.11527 134A ->141A -0.37775 121B ->140B -0.37927 122B ->144B 0.10089 127B ->144B -0.11811 129B ->140B 0.30214 130B ->140B -0.11547 133B ->140B -0.37780 Excited State 22: ?Spin -A 2.0533 eV 603.82 nm f=0.0000 133A ->135A 0.99716 Excited State 23: ?Spin -A 2.0688 eV 599.31 nm f=0.0013 133A ->136A 0.81611 133A ->140A -0.56694 Excited State 24: ?Spin -A 2.0919 eV 592.69 nm f=0.0000 127A ->137A 0.11119 129A ->139A -0.26223 132A ->137A 0.37736 132A ->146A 0.11189 134A ->148A 0.12545 134A ->149A 0.43250 126B ->136B -0.11119 129B ->138B 0.26225 132B ->136B -0.37735 132B ->145B -0.11189 133B ->147B -0.12545 133B ->148B -0.43250 Excited State 25: ?Spin -A 2.1648 eV 572.74 nm f=0.0000 116A ->145A 0.11451 122A ->141A -0.10340 123A ->145A -0.30304 125A ->145A -0.18242 126A ->145A 0.13336 127A ->145A 0.12605 128A ->139A 0.13349 128A ->145A 0.34809 134A ->146A -0.12716 134A ->152A -0.10966 116B ->144B -0.11369 121B ->140B 0.10340 122B ->144B 0.29685 124B ->144B 0.17669 125B ->144B -0.14117 126B ->144B -0.12618 127B ->138B -0.13337 127B ->144B -0.34795 133B ->145B 0.12716 133B ->151B 0.10966 Excited State 26: ?Spin -A 2.1929 eV 565.38 nm f=0.0000 116A ->138A -0.11813 117A ->135A -0.14249 120A ->135A -0.51639 120A ->138A 0.31130 123A ->135A 0.12837 134A ->138A 0.10965 116B ->137B 0.11688 117B ->134B 0.14377 119B ->134B 0.51875 119B ->137B -0.31258 122B ->134B -0.12563 133B ->137B -0.10965 Excited State 27: ?Spin -A 2.2110 eV 560.77 nm f=0.0000 123A ->139A 0.10596 123A ->145A 0.10576 128A ->145A -0.15516 129A ->137A -0.20893 129A ->146A -0.11216 132A ->139A 0.11334 132A ->149A -0.13729 134A ->141A 0.10902 134A ->146A -0.29833 134A ->152A -0.30014 134A ->153A -0.26496 134A ->155A -0.11671 122B ->138B -0.10353 122B ->144B -0.10334 127B ->144B 0.15503 129B ->136B 0.20895 129B ->145B 0.11217 132B ->138B -0.11334 132B ->148B 0.13728 133B ->140B -0.10907 133B ->145B 0.29833 133B ->151B 0.30015 133B ->152B 0.26554 133B ->154B 0.11730 Excited State 28: ?Spin -A 2.2200 eV 558.49 nm f=0.0560 123A ->141A -0.14729 128A ->141A 0.19021 134A ->139A -0.21189 134A ->145A 0.57572 122B ->140B -0.14424 127B ->140B 0.19005 133B ->138B -0.21189 133B ->144B 0.57572 Excited State 29: ?Spin -A 2.2757 eV 544.81 nm f=0.0043 133A ->140A -0.12255 133A ->142A 0.53900 133A ->143A 0.11376 133A ->154A -0.20633 133A ->157A 0.10008 133A ->158A -0.15520 133A ->160A 0.36189 133A ->161A 0.44625 133A ->163A -0.25933 133A ->167A 0.14101 133A ->169A -0.10306 133A ->172A 0.19461 133A ->177A -0.12045 133A ->181A -0.26912 Excited State 30: ?Spin -A 2.3089 eV 536.98 nm f=0.0000 122A ->145A 0.24715 129A ->139A -0.12014 129A ->145A -0.15738 132A ->137A 0.36222 132A ->146A -0.11806 134A ->139A 0.10192 134A ->145A 0.26582 134A ->148A -0.11941 134A ->149A -0.26701 121B ->144B -0.24718 129B ->138B 0.12015 129B ->144B 0.15737 132B ->136B -0.36221 132B ->145B 0.11805 133B ->138B -0.10191 133B ->144B -0.26584 133B ->147B 0.11942 133B ->148B 0.26701 Excited State 31: ?Spin -A 2.3718 eV 522.73 nm f=0.0014 123A ->145A -0.28335 125A ->139A 0.11701 125A ->145A 0.43095 126A ->145A -0.27007 127A ->145A 0.13149 132A ->145A 0.15887 122B ->144B -0.26121 124B ->138B 0.12054 124B ->144B 0.44422 125B ->144B -0.27766 126B ->144B 0.13140 132B ->144B 0.15886 Excited State 32: ?Spin -A 2.4324 eV 509.72 nm f=0.0032 133A ->142A 0.81228 133A ->143A 0.15831 133A ->154A 0.14310 133A ->158A 0.10388 133A ->160A -0.25544 133A ->161A -0.31092 133A ->163A 0.18258 133A ->172A -0.12857 133A ->181A 0.16052 Excited State 33: ?Spin -A 2.4849 eV 498.96 nm f=0.0000 133A ->137A 0.99063 Excited State 34: ?Spin -A 2.4881 eV 498.32 nm f=0.0000 122A ->145A 0.24469 129A ->145A -0.18757 132A ->137A -0.31528 132A ->146A 0.11389 134A ->145A 0.37155 134A ->149A 0.26604 121B ->144B -0.24471 129B ->144B 0.18755 132B ->136B 0.31540 132B ->145B -0.11387 133B ->144B -0.37154 133B ->148B -0.26606 Excited State 35: ?Spin -A 2.6545 eV 467.06 nm f=0.0000 129A ->137A 0.15962 132A ->135A -0.62065 132A ->138A -0.13578 134A ->146A -0.10537 129B ->136B -0.15964 132B ->134B 0.62054 132B ->137B 0.13576 133B ->145B 0.10537 Excited State 36: ?Spin -A 2.7225 eV 455.41 nm f=0.0053 132A ->135A 0.68218 132A ->138A 0.13529 132B ->134B 0.68225 132B ->137B 0.13531 Excited State 37: ?Spin -A 2.7753 eV 446.75 nm f=0.0000 123A ->141A -0.11146 126A ->141A -0.10070 127A ->141A 0.31973 128A ->141A -0.14889 132A ->141A -0.50889 122B ->140B 0.10502 125B ->140B 0.10172 126B ->140B -0.31952 127B ->140B 0.14819 132B ->140B 0.50881 Excited State 38: ?Spin -A 2.7997 eV 442.84 nm f=0.0036 123A ->141A -0.27314 125A ->141A 0.44412 126A ->141A -0.28392 127A ->141A 0.14715 132A ->141A 0.21145 122B ->140B -0.25090 124B ->140B 0.45686 125B ->140B -0.29201 126B ->140B 0.14692 132B ->140B 0.21162 Excited State 39: ?Spin -A 2.8068 eV 441.73 nm f=0.0000 129A ->137A 0.32072 130A ->137A 0.14238 132A ->135A 0.25215 132A ->139A -0.39424 132A ->141A 0.10590 132A ->149A -0.11033 134A ->146A -0.24769 129B ->136B -0.32076 130B ->136B -0.14233 132B ->134B -0.25219 132B ->138B 0.39424 132B ->140B -0.10599 132B ->148B 0.11033 133B ->145B 0.24770 Excited State 40: ?Spin -A 2.8992 eV 427.65 nm f=0.0000 133B ->139B 0.97152 133B ->141B 0.17865 Excited State 41: ?Spin -A 2.9014 eV 427.32 nm f=0.0000 134A ->140A 0.95854 134A ->142A 0.17735 134A ->144A -0.14125 133B ->143B 0.12431 Excited State 42: ?Spin -A 2.9047 eV 426.84 nm f=0.0000 134A ->140A -0.19259 134A ->144A -0.65782 134A ->147A -0.15403 133B ->139B 0.11259 133B ->143B 0.65935 133B ->146B 0.15498 Excited State 43: ?Spin -A 2.9486 eV 420.48 nm f=0.0035 134A ->144A 0.68880 134A ->147A 0.12415 133B ->143B 0.68880 133B ->146B 0.12416 Excited State 44: ?Spin -A 2.9542 eV 419.69 nm f=0.0000 134A ->152A 0.19494 134A ->155A -0.28779 134A ->156A 0.39639 134A ->157A 0.18294 134A ->160A -0.22028 134A ->161A 0.15516 134A ->166A -0.10337 134A ->169A 0.11989 133B ->151B -0.19506 133B ->154B 0.28694 133B ->155B -0.39647 133B ->156B -0.18443 133B ->159B 0.26575 133B ->165B 0.10331 133B ->168B -0.11756 Excited State 45: ?Spin -A 3.0567 eV 405.61 nm f=0.0011 134A ->140A -0.17949 134A ->142A 0.93977 134A ->143A 0.18148 133B ->141B 0.17301 Excited State 46: ?Spin -A 3.0577 eV 405.48 nm f=0.0006 134A ->142A -0.18237 133B ->139B -0.17877 133B ->141B 0.94119 133B ->142B 0.18248 Excited State 47: ?Spin -A 3.0832 eV 402.13 nm f=0.0813 132A ->139A 0.12894 134A ->146A 0.59854 134A ->152A -0.20109 134A ->153A -0.13877 132B ->138B 0.12892 133B ->141B 0.10303 133B ->145B 0.59854 133B ->151B -0.20112 133B ->152B -0.13905 Excited State 48: ?Spin -A 3.1285 eV 396.30 nm f=0.1141 122A ->145A 0.23706 123A ->141A 0.11106 129A ->139A -0.19796 129A ->145A -0.20169 132A ->137A 0.46622 134A ->145A 0.13934 134A ->149A -0.20786 121B ->144B 0.23707 122B ->140B 0.10643 129B ->138B -0.19797 129B ->144B -0.20168 132B ->136B 0.46622 133B ->144B 0.13934 133B ->148B -0.20786 Excited State 49: ?Spin -A 3.1299 eV 396.13 nm f=0.0000 117A ->138A -0.14100 120A ->135A -0.26426 120A ->138A -0.51110 123A ->135A 0.14398 123A ->138A 0.12579 128A ->135A -0.10213 117B ->137B 0.14233 119B ->134B 0.26575 119B ->137B 0.51344 122B ->134B -0.14049 122B ->137B -0.12308 127B ->134B 0.10204 Excited State 50: ?Spin -A 3.1760 eV 390.37 nm f=0.0000 133A ->138A 0.92803 133A ->139A 0.36254 Excited State 51: ?Spin -A 3.2040 eV 386.96 nm f=0.0021 116A ->145A -0.11099 122A ->141A 0.12893 123A ->145A 0.30000 125A ->145A 0.18480 126A ->145A -0.13575 127A ->145A -0.13757 128A ->139A -0.12593 128A ->145A -0.39185 129A ->141A -0.14138 116B ->144B -0.11027 121B ->140B 0.12895 122B ->144B 0.29414 124B ->144B 0.17870 125B ->144B -0.14372 126B ->144B -0.13773 127B ->138B -0.12583 127B ->144B -0.39161 129B ->140B -0.14135 Excited State 52: ?Spin -A 3.2136 eV 385.81 nm f=0.0000 134A ->144A -0.11597 134A ->147A 0.50624 134A ->150A 0.28054 134A ->152A 0.12556 134A ->153A -0.11784 134A ->155A -0.22301 134A ->156A -0.11072 133B ->143B 0.11597 133B ->146B -0.50623 133B ->149B -0.28053 133B ->151B -0.12581 133B ->152B 0.11756 133B ->154B 0.22198 133B ->155B 0.11074 Excited State 53: ?Spin -A 3.2224 eV 384.76 nm f=0.0002 133A ->138A -0.36495 133A ->139A 0.92746 Excited State 54: ?Spin -A 3.2256 eV 384.38 nm f=0.0670 122A ->139A -0.10664 122A ->145A -0.33235 128A ->141A 0.11267 129A ->145A 0.29143 132A ->137A 0.37024 134A ->145A -0.15179 134A ->149A -0.17465 121B ->138B -0.10665 121B ->144B -0.33237 127B ->140B 0.11259 129B ->144B 0.29141 132B ->136B 0.37024 133B ->144B -0.15177 133B ->148B -0.17470 Excited State 55: ?Spin -A 3.2943 eV 376.36 nm f=0.0002 134A ->144A -0.11778 134A ->147A 0.66377 134A ->152A 0.10976 133B ->143B -0.11778 133B ->146B 0.66381 133B ->151B 0.10983 Excited State 56: ?Spin -A 3.3037 eV 375.29 nm f=0.0000 134A ->147A 0.27615 134A ->152A -0.35648 134A ->153A 0.43015 134A ->157A 0.13000 134A ->164A -0.12815 133B ->146B -0.27606 133B ->151B 0.35691 133B ->152B -0.42978 133B ->156B -0.13628 133B ->163B 0.12805 Excited State 57: ?Spin -A 3.3241 eV 372.99 nm f=0.0000 117A ->139A -0.11019 127A ->137A 0.12048 128A ->137A 0.39637 129A ->135A -0.27236 129A ->139A -0.11232 130A ->137A -0.12085 132A ->146A 0.13803 132A ->152A -0.12694 134A ->147A -0.12366 134A ->150A 0.11541 117B ->138B 0.11028 126B ->136B -0.12060 127B ->136B -0.39532 129B ->134B 0.27237 129B ->138B 0.11235 130B ->136B 0.12118 132B ->145B -0.13803 132B ->151B 0.12692 133B ->146B 0.12370 133B ->149B -0.11540 Excited State 58: ?Spin -A 3.3354 eV 371.73 nm f=0.0000 128A ->137A 0.13916 134A ->147A 0.30846 134A ->148A 0.12916 134A ->150A -0.36020 134A ->153A -0.17785 134A ->155A 0.22415 134A ->156A 0.18612 127B ->136B -0.13880 133B ->146B -0.30845 133B ->147B -0.12917 133B ->149B 0.36021 133B ->152B 0.17780 133B ->154B -0.22344 133B ->155B -0.18615 133B ->159B 0.10037 Excited State 59: ?Spin -A 3.3675 eV 368.18 nm f=0.0070 134A ->146A 0.25748 134A ->147A -0.12090 134A ->152A 0.44787 134A ->153A 0.20242 134A ->154A -0.12964 134A ->155A -0.16032 134A ->156A 0.23312 134A ->160A -0.12208 133B ->145B 0.25748 133B ->146B -0.12091 133B ->151B 0.44802 133B ->152B 0.20318 133B ->153B -0.12930 133B ->154B -0.15925 133B ->155B 0.23313 133B ->159B -0.14351 Excited State 60: ?Spin -A 3.4255 eV 361.95 nm f=0.0000 110A ->136A 0.20628 114A ->136A 0.16653 115A ->136A -0.63033 110B ->135B -0.20221 114B ->135B -0.17048 115B ->135B 0.62928 Excited State 61: ?Spin -A 3.4473 eV 359.66 nm f=0.0000 133A ->142A -0.19200 133A ->143A 0.93676 133A ->151A 0.28262 Excited State 62: ?Spin -A 3.4639 eV 357.93 nm f=0.1416 132A ->137A 0.26884 134A ->148A 0.22440 134A ->149A 0.57909 132B ->136B 0.26885 133B ->147B 0.22440 133B ->148B 0.57909 Excited State 63: ?Spin -A 3.5292 eV 351.31 nm f=0.0021 134A ->150A 0.40931 134A ->153A -0.36642 134A ->155A -0.35115 133B ->149B 0.40931 133B ->152B -0.36637 133B ->154B -0.35027 Excited State 64: ?Spin -A 3.5672 eV 347.57 nm f=0.0000 121A ->142A 0.30207 124A ->142A -0.20777 125A ->142A 0.23458 126A ->142A 0.46852 126A ->143A 0.11000 127A ->142A 0.17566 120B ->141B -0.30988 123B ->141B 0.10900 124B ->141B -0.28918 125B ->141B -0.46658 125B ->142B -0.10974 126B ->141B -0.17593 Excited State 65: ?Spin -A 3.5687 eV 347.42 nm f=0.0000 117A ->137A -0.11024 128A ->139A 0.17250 129A ->135A 0.16749 129A ->137A -0.27337 130A ->137A -0.20014 132A ->139A -0.39704 132A ->145A -0.19217 117B ->136B 0.11036 127B ->138B -0.17216 129B ->134B -0.16745 129B ->136B 0.27342 130B ->136B 0.20018 132B ->138B 0.39701 132B ->144B 0.19215 Excited State 66: ?Spin -A 3.5867 eV 345.68 nm f=0.0000 122A ->135A 0.10067 128A ->137A -0.16696 129A ->135A -0.54107 129A ->137A -0.12163 129A ->139A 0.12257 132A ->139A -0.11891 132A ->146A -0.16115 134A ->149A 0.11311 121B ->134B -0.10060 127B ->136B 0.16643 129B ->134B 0.54062 129B ->136B 0.12160 129B ->138B -0.12259 132B ->138B 0.11893 132B ->145B 0.16115 133B ->148B -0.11309 Excited State 67: ?Spin -A 3.5959 eV 344.79 nm f=0.0052 129A ->135A 0.18508 134A ->148A 0.10891 134A ->150A -0.22952 134A ->152A 0.31717 134A ->153A -0.41524 134A ->155A 0.18695 134A ->157A -0.14727 134A ->158A -0.11344 129B ->134B 0.18536 133B ->147B 0.10892 133B ->149B -0.22949 133B ->151B 0.31755 133B ->152B -0.41494 133B ->154B 0.18630 133B ->156B -0.16040 Excited State 68: ?Spin -A 3.6016 eV 344.25 nm f=0.0331 122A ->135A -0.12654 129A ->135A 0.62724 129A ->138A 0.13029 130A ->135A 0.10337 134A ->152A -0.10026 134A ->153A 0.13080 121B ->134B -0.12677 129B ->134B 0.62842 129B ->137B 0.13052 130B ->134B 0.10323 133B ->151B -0.10041 133B ->152B 0.13079 Excited State 69: ?Spin -A 3.6039 eV 344.03 nm f=0.0003 133A ->141A 0.91521 133A ->147A -0.11949 133A ->151A 0.11600 133A ->154A -0.29008 Excited State 70: ?Spin -A 3.6277 eV 341.77 nm f=0.0000 134A ->145A 0.12918 134A ->148A 0.52587 134A ->149A -0.11419 134A ->150A 0.11298 134A ->157A -0.21366 134A ->158A -0.16106 134A ->164A -0.13128 134A ->178A -0.11469 133B ->144B -0.12918 133B ->147B -0.52585 133B ->148B 0.11418 133B ->149B -0.11299 133B ->156B 0.23252 133B ->157B 0.12479 133B ->163B 0.13119 133B ->178B 0.11474 Excited State 71: ?Spin -A 3.6760 eV 337.28 nm f=0.0402 129A ->137A -0.16648 132A ->139A 0.21455 134A ->148A 0.26065 134A ->150A -0.10473 134A ->152A -0.25054 134A ->153A -0.16836 134A ->155A -0.19969 134A ->156A 0.34089 134A ->157A 0.10866 134A ->160A -0.14442 134A ->161A 0.10156 129B ->136B -0.16649 132B ->138B 0.21456 133B ->147B 0.26069 133B ->149B -0.10474 133B ->151B -0.25051 133B ->152B -0.16872 133B ->154B -0.19975 133B ->155B 0.34095 133B ->156B 0.10620 133B ->159B -0.17410 Excited State 72: ?Spin -A 3.6886 eV 336.13 nm f=0.0000 118A ->140A -0.61857 121A ->140A -0.17867 125A ->140A 0.10737 126A ->140A 0.20770 118B ->139B 0.62491 120B ->139B 0.17163 124B ->139B -0.12840 125B ->139B -0.20813 Excited State 73: ?Spin -A 3.6983 eV 335.24 nm f=0.0190 132A ->139A -0.12245 134A ->145A 0.11996 134A ->148A 0.54656 134A ->149A -0.18238 134A ->150A 0.21962 134A ->153A 0.12094 134A ->157A -0.11847 132B ->138B -0.12246 133B ->144B 0.11996 133B ->147B 0.54655 133B ->148B -0.18238 133B ->149B 0.21962 133B ->152B 0.12100 133B ->156B -0.12443 Excited State 74: ?Spin -A 3.7152 eV 333.72 nm f=0.0000 129A ->137A 0.11025 129A ->146A -0.10263 130A ->137A -0.25039 130A ->141A -0.54106 130A ->147A 0.11894 132A ->149A -0.10538 129B ->136B -0.11025 129B ->145B 0.10261 130B ->136B 0.25063 130B ->140B 0.54155 130B ->146B -0.11905 132B ->148B 0.10539 Excited State 75: ?Spin -A 3.7701 eV 328.86 nm f=0.2625 129A ->137A -0.32143 132A ->139A 0.41455 134A ->137A 0.10410 134A ->143A -0.13136 134A ->146A -0.12422 134A ->152A 0.11976 134A ->155A 0.15924 134A ->156A -0.20714 134A ->157A -0.10231 129B ->136B -0.32140 132B ->138B 0.41456 133B ->136B 0.10411 133B ->142B -0.13173 133B ->145B -0.12421 133B ->151B 0.11971 133B ->154B 0.15901 133B ->155B -0.20720 133B ->156B -0.10442 Excited State 76: ?Spin -A 3.7776 eV 328.21 nm f=0.0000 134A ->142A 0.10819 134A ->143A -0.57034 134A ->148A 0.18350 134A ->157A 0.18494 134A ->158A 0.12115 134A ->164A 0.16521 133B ->141B -0.10936 133B ->142B 0.57447 133B ->147B -0.18323 133B ->156B -0.19935 133B ->163B -0.16502 Excited State 77: ?Spin -A 3.7814 eV 327.88 nm f=0.0090 134A ->142A -0.13239 134A ->143A 0.67973 133B ->141B -0.13234 133B ->142B 0.67709 Excited State 78: ?Spin -A 3.7871 eV 327.39 nm f=0.0000 134A ->143A -0.38899 134A ->148A -0.28836 134A ->149A 0.10023 134A ->156A 0.10911 134A ->157A -0.23756 134A ->158A -0.20196 134A ->164A -0.24415 134A ->178A -0.11580 133B ->142B 0.38709 133B ->147B 0.28828 133B ->148B -0.10023 133B ->155B -0.10910 133B ->156B 0.26150 133B ->157B 0.15902 133B ->163B 0.24412 133B ->178B 0.11587 Excited State 79: ?Spin -A 3.8093 eV 325.48 nm f=0.0000 117A ->137A -0.12618 127A ->149A -0.11288 128A ->139A 0.15989 129A ->137A 0.15495 129A ->146A -0.21041 130A ->137A -0.27777 130A ->141A 0.32189 130A ->146A -0.11359 132A ->149A -0.21851 117B ->136B 0.12649 126B ->148B 0.11288 127B ->138B -0.15952 129B ->136B -0.15493 129B ->145B 0.21044 130B ->136B 0.27809 130B ->140B -0.32212 130B ->145B 0.11359 132B ->148B 0.21851 Excited State 80: ?Spin -A 3.8262 eV 324.04 nm f=0.0005 110A ->136A -0.20367 114A ->136A -0.16650 115A ->136A 0.63223 110B ->135B -0.19965 114B ->135B -0.17045 115B ->135B 0.63113 Excited State 81: ?Spin -A 3.8805 eV 319.50 nm f=0.0000 132A ->135A 0.14584 132A ->138A -0.66840 132B ->134B -0.14585 132B ->137B 0.66847 Excited State 82: ?Spin -A 3.8963 eV 318.21 nm f=0.0028 129A ->137A 0.11463 132A ->135A -0.11937 132A ->138A 0.67001 129B ->136B 0.11465 132B ->134B -0.11935 132B ->137B 0.66992 Excited State 83: ?Spin -A 3.9209 eV 316.21 nm f=0.0007 126A ->142A 0.10550 133A ->141A -0.28859 133A ->143A -0.21899 133A ->151A 0.74132 133A ->154A -0.42906 133A ->155A 0.10831 133A ->181A 0.10424 125B ->141B 0.11014 Excited State 84: ?Spin -A 3.9372 eV 314.90 nm f=0.0021 121A ->142A -0.28442 124A ->142A 0.21997 125A ->142A -0.21238 126A ->142A -0.43795 126A ->143A -0.10284 127A ->142A -0.17017 130A ->141A 0.12436 133A ->151A 0.17388 133A ->154A -0.10575 120B ->141B -0.28822 124B ->141B -0.27439 125B ->141B -0.44243 125B ->142B -0.10396 126B ->141B -0.16880 130B ->140B 0.12344 Excited State 85: ?Spin -A 3.9384 eV 314.81 nm f=0.0238 126A ->142A 0.11460 130A ->137A 0.37160 130A ->141A 0.49381 130A ->147A -0.10353 125B ->141B 0.11582 130B ->136B 0.37195 130B ->140B 0.49436 130B ->146B -0.10366 Excited State 86: ?Spin -A 3.9466 eV 314.15 nm f=0.0000 129A ->137A -0.11486 129A ->149A 0.17510 132A ->145A 0.33771 132A ->146A 0.10301 134A ->150A 0.17154 134A ->155A 0.22944 134A ->160A -0.17440 134A ->161A 0.12922 134A ->166A -0.12774 129B ->136B 0.11501 129B ->148B -0.17511 132B ->144B -0.33761 132B ->145B -0.10301 133B ->149B -0.17155 133B ->154B -0.22880 133B ->159B 0.21347 133B ->165B 0.12772 Excited State 87: ?Spin -A 3.9633 eV 312.83 nm f=0.0000 127A ->137A -0.11458 127A ->146A 0.13254 128A ->146A 0.14003 129A ->135A -0.10109 129A ->149A 0.28550 132A ->145A -0.13592 132A ->146A 0.18576 132A ->152A 0.16412 132A ->153A 0.13108 134A ->149A -0.11718 134A ->150A -0.12366 134A ->155A -0.17156 134A ->160A 0.12793 126B ->136B 0.11453 126B ->145B -0.13255 127B ->145B -0.13969 129B ->134B 0.10113 129B ->148B -0.28552 132B ->144B 0.13590 132B ->145B -0.18580 132B ->151B -0.16411 132B ->152B -0.13140 133B ->148B 0.11717 133B ->149B 0.12364 133B ->154B 0.17102 133B ->159B -0.15792 Excited State 88: ?Spin -A 3.9929 eV 310.51 nm f=0.0000 109A ->142A -0.11511 111A ->142A -0.12456 124A ->142A 0.53973 124A ->143A 0.12666 125A ->142A 0.22911 126A ->142A 0.14519 131A ->142A 0.10986 109B ->141B 0.10854 112B ->141B 0.12769 122B ->141B -0.16887 123B ->141B -0.57150 123B ->142B -0.13447 128B ->141B -0.10046 131B ->141B -0.11387 Excited State 89: ?Spin -A 3.9971 eV 310.18 nm f=0.0028 129A ->137A 0.49440 130A ->137A -0.14070 132A ->139A 0.31993 132A ->145A 0.23988 129B ->136B 0.49436 130B ->136B -0.14106 132B ->138B 0.31993 132B ->144B 0.23991 Excited State 90: ?Spin -A 4.0590 eV 305.45 nm f=0.0001 102A ->140A 0.11547 103A ->140A -0.10089 116A ->140A -0.13833 118A ->140A 0.30234 119A ->140A -0.15225 121A ->140A -0.45580 126A ->140A 0.20929 127A ->140A 0.11438 101B ->139B -0.16097 116B ->139B 0.12872 118B ->139B -0.21412 120B ->139B 0.49282 124B ->139B -0.10245 125B ->139B -0.23983 126B ->139B -0.11901 Excited State 91: ?Spin -A 4.0629 eV 305.16 nm f=0.0007 129A ->135A 0.10933 130A ->135A -0.51762 132A ->146A -0.11668 127B ->134B -0.15282 129B ->134B -0.12297 130B ->134B 0.67936 132B ->145B 0.12152 Excited State 92: ?Spin -A 4.0630 eV 305.15 nm f=0.0240 118A ->140A -0.34236 126A ->140A 0.10565 128A ->135A -0.18860 130A ->135A 0.54914 130A ->137A 0.14401 132A ->141A -0.14927 134A ->157A -0.10770 118B ->139B -0.37386 127B ->134B -0.14712 130B ->134B 0.34744 130B ->136B 0.14673 132B ->140B -0.15453 133B ->156B -0.12249 Excited State 93: ?Spin -A 4.0636 eV 305.11 nm f=0.0046 118A ->140A 0.53307 126A ->140A -0.15273 128A ->135A -0.11205 130A ->135A 0.31914 130A ->137A 0.10017 118B ->139B 0.55681 125B ->139B -0.12920 127B ->134B -0.10846 130B ->134B 0.30192 130B ->136B 0.10060 Excited State 94: ?Spin -A 4.0791 eV 303.95 nm f=0.0017 133A ->141A 0.21413 133A ->143A -0.15274 133A ->151A 0.47993 133A ->152A 0.14767 133A ->154A 0.64093 133A ->155A -0.13083 133A ->157A -0.18171 133A ->158A 0.26762 133A ->163A -0.10696 133A ->167A 0.11517 133A ->181A -0.21868 Excited State 95: ?Spin -A 4.0810 eV 303.81 nm f=0.0143 130A ->135A 0.29802 132A ->141A 0.13731 134A ->156A -0.14950 134A ->157A 0.36982 134A ->158A 0.28203 134A ->164A 0.26960 130B ->134B 0.29771 132B ->140B 0.13728 133B ->155B -0.14955 133B ->156B 0.40290 133B ->157B 0.21825 133B ->163B 0.26950 Excited State 96: ?Spin -A 4.0996 eV 302.43 nm f=0.0000 127A ->145A 0.10233 128A ->135A -0.25322 128A ->137A 0.16666 132A ->145A -0.29874 132A ->146A -0.11814 132A ->153A 0.13183 134A ->150A 0.14286 134A ->155A 0.16463 134A ->160A -0.11176 126B ->144B -0.10218 127B ->134B 0.25269 127B ->136B -0.16652 132B ->144B 0.29863 132B ->145B 0.11813 132B ->152B -0.13197 133B ->149B -0.14301 133B ->154B -0.16407 133B ->159B 0.13877 Excited State 97: ?Spin -A 4.1057 eV 301.98 nm f=0.0000 128A ->135A -0.19103 128A ->137A 0.17940 128A ->139A 0.10590 129A ->137A -0.16869 130A ->135A 0.14944 130A ->137A 0.20379 132A ->145A 0.29336 132A ->146A -0.12258 134A ->150A -0.14064 134A ->155A -0.14385 134A ->160A 0.11494 127B ->134B 0.19063 127B ->136B -0.17919 127B ->138B -0.10563 129B ->136B 0.16853 130B ->134B -0.14883 130B ->136B -0.20518 132B ->144B -0.29354 132B ->145B 0.12258 133B ->149B 0.14051 133B ->154B 0.14310 133B ->159B -0.14149 Excited State 98: ?Spin -A 4.1095 eV 301.70 nm f=0.0103 130A ->135A -0.21327 130A ->137A 0.47459 130A ->141A -0.30868 132A ->141A -0.17119 130B ->134B -0.21350 130B ->136B 0.47467 130B ->140B -0.30891 132B ->140B -0.17115 133B ->156B 0.10132 Excited State 99: ?Spin -A 4.1278 eV 300.36 nm f=0.0700 123A ->135A -0.10179 127A ->135A 0.10706 128A ->135A 0.37843 128A ->138A 0.10200 130A ->135A 0.14802 130A ->137A 0.21330 130A ->141A -0.22077 132A ->141A 0.32795 134A ->157A -0.11791 126B ->134B 0.10749 127B ->134B 0.37823 127B ->137B 0.10197 130B ->134B 0.14784 130B ->136B 0.21437 130B ->140B -0.22112 132B ->140B 0.32798 133B ->156B -0.12832 Excited State 100: ?Spin -A 4.1297 eV 300.22 nm f=0.0000 128A ->135A -0.13892 129A ->137A 0.13626 129A ->146A 0.19254 130A ->137A -0.39230 132A ->146A -0.11351 132A ->149A 0.20663 132A ->152A 0.13665 134A ->146A -0.12398 127B ->134B 0.13780 129B ->136B -0.13604 129B ->145B -0.19253 130B ->136B 0.39178 132B ->145B 0.11356 132B ->148B -0.20663 132B ->151B -0.13663 133B ->145B 0.12406 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -389.677784854 Copying the excited state density for this state as the 1-particle RhoCI density. Leave Link 914 at Sun May 25 11:08:11 2008, MaxMem= 524288000 cpu: 4813.1 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** 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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.71296 -1.62976 -1.59984 -1.56171 -1.55097 Alpha occ. eigenvalues -- -1.53683 -1.47163 -1.44528 -1.41217 -1.35196 Alpha occ. eigenvalues -- -1.32969 -1.26984 -1.24580 -1.20094 -1.19801 Alpha occ. eigenvalues -- -1.17465 -1.15595 -1.13643 -1.12440 -1.11430 Alpha occ. eigenvalues -- -1.04691 -1.04583 -1.00984 -0.99944 -0.99633 Alpha occ. eigenvalues -- -0.94634 -0.94597 -0.91558 -0.88098 -0.82889 Alpha occ. eigenvalues -- -0.81632 -0.79444 -0.79015 -0.78389 -0.77552 Alpha occ. eigenvalues -- -0.74934 -0.73228 -0.70749 -0.70230 -0.68349 Alpha occ. eigenvalues -- -0.67735 -0.65385 -0.64731 -0.62923 -0.62697 Alpha occ. eigenvalues -- -0.61366 -0.60310 -0.58600 -0.58440 -0.58115 Alpha occ. eigenvalues -- -0.56729 -0.56589 -0.56036 -0.54925 -0.53352 Alpha occ. eigenvalues -- -0.53091 -0.52894 -0.51974 -0.50904 -0.49504 Alpha occ. eigenvalues -- -0.48954 -0.47124 -0.47060 -0.46311 -0.45859 Alpha occ. eigenvalues -- -0.45714 -0.44929 -0.44050 -0.43772 -0.43338 Alpha occ. eigenvalues -- -0.42656 -0.40066 -0.39978 -0.39646 -0.38269 Alpha occ. eigenvalues -- -0.38069 -0.37615 -0.37328 -0.36363 -0.35722 Alpha occ. eigenvalues -- -0.35498 -0.35143 -0.34801 -0.34349 -0.33848 Alpha occ. eigenvalues -- -0.33744 -0.33163 -0.32947 -0.32405 -0.32355 Alpha occ. eigenvalues -- -0.32075 -0.31821 -0.30746 -0.30300 -0.30026 Alpha occ. eigenvalues -- -0.29110 -0.28953 -0.28759 -0.28260 -0.27956 Alpha occ. eigenvalues -- -0.27445 -0.26928 -0.26502 -0.26057 -0.25902 Alpha occ. eigenvalues -- -0.25759 -0.25106 -0.24930 -0.24768 -0.24360 Alpha occ. eigenvalues -- -0.23765 -0.23330 -0.22121 -0.21328 -0.20774 Alpha occ. eigenvalues -- -0.19672 -0.19291 -0.18019 -0.17663 -0.17348 Alpha occ. eigenvalues -- -0.16774 -0.16034 -0.15636 -0.15458 -0.15286 Alpha occ. eigenvalues -- -0.14978 -0.12409 -0.11319 -0.08702 -0.08270 Alpha occ. eigenvalues -- -0.07752 -0.05443 0.03389 0.04714 Alpha virt. eigenvalues -- 0.16310 0.19265 0.19493 0.20359 0.22126 Alpha virt. eigenvalues -- 0.23109 0.24218 0.25059 0.25556 0.25909 Alpha virt. eigenvalues -- 0.27071 0.28034 0.28466 0.28940 0.29236 Alpha virt. eigenvalues -- 0.29675 0.29833 0.30507 0.30688 0.31141 Alpha virt. eigenvalues -- 0.31567 0.32437 0.32710 0.32761 0.32786 Alpha virt. eigenvalues -- 0.33635 0.33789 0.33968 0.34334 0.34764 Alpha virt. eigenvalues -- 0.35229 0.35631 0.36050 0.36307 0.36783 Alpha virt. eigenvalues -- 0.36840 0.37062 0.37331 0.37632 0.39258 Alpha virt. eigenvalues -- 0.40229 0.40260 0.40394 0.41117 0.41557 Alpha virt. eigenvalues -- 0.42378 0.42410 0.42631 0.42701 0.43276 Alpha virt. eigenvalues -- 0.43485 0.43536 0.43916 0.43943 0.43978 Alpha virt. eigenvalues -- 0.44051 0.44147 0.44580 0.44620 0.44754 Alpha virt. eigenvalues -- 0.44931 0.44964 0.45118 0.45464 0.45847 Alpha virt. eigenvalues -- 0.45951 0.46097 0.47563 0.47843 0.48578 Alpha virt. eigenvalues -- 0.48672 0.49272 0.49489 0.49683 0.50021 Alpha virt. eigenvalues -- 0.50279 0.50674 0.51566 0.52234 0.52766 Alpha virt. eigenvalues -- 0.53676 0.53981 0.54392 0.54535 0.56527 Alpha virt. eigenvalues -- 0.56700 0.56817 0.57060 0.57104 0.57818 Alpha virt. eigenvalues -- 0.59082 0.60267 0.61275 0.61599 0.62163 Alpha virt. eigenvalues -- 0.62386 0.63211 0.63279 0.64072 0.65964 Alpha virt. eigenvalues -- 0.66174 0.68193 0.69037 0.71734 0.71866 Alpha virt. eigenvalues -- 0.73759 0.76510 0.77923 Beta occ. eigenvalues -- -1.71296 -1.62975 -1.59973 -1.56151 -1.55095 Beta occ. eigenvalues -- -1.53379 -1.47163 -1.44102 -1.39938 -1.35193 Beta occ. eigenvalues -- -1.32967 -1.26966 -1.24394 -1.20093 -1.19801 Beta occ. eigenvalues -- -1.15599 -1.15345 -1.13638 -1.12328 -1.11429 Beta occ. eigenvalues -- -1.04690 -1.04583 -1.00968 -0.99941 -0.99633 Beta occ. eigenvalues -- -0.94624 -0.94597 -0.91558 -0.87929 -0.82834 Beta occ. eigenvalues -- -0.81629 -0.79444 -0.79014 -0.78359 -0.77550 Beta occ. eigenvalues -- -0.74934 -0.73228 -0.70749 -0.70230 -0.68343 Beta occ. eigenvalues -- -0.67721 -0.65384 -0.64665 -0.62922 -0.62644 Beta occ. eigenvalues -- -0.61274 -0.60310 -0.58585 -0.58115 -0.57818 Beta occ. eigenvalues -- -0.56704 -0.56578 -0.55797 -0.54917 -0.53293 Beta occ. eigenvalues -- -0.53060 -0.52870 -0.51963 -0.50769 -0.49463 Beta occ. eigenvalues -- -0.48910 -0.47094 -0.46500 -0.46284 -0.45839 Beta occ. eigenvalues -- -0.45624 -0.44904 -0.44047 -0.43768 -0.43335 Beta occ. eigenvalues -- -0.42638 -0.39994 -0.39923 -0.39332 -0.38263 Beta occ. eigenvalues -- -0.37853 -0.37554 -0.37272 -0.36243 -0.35711 Beta occ. eigenvalues -- -0.35459 -0.35073 -0.34698 -0.34344 -0.33847 Beta occ. eigenvalues -- -0.33726 -0.33153 -0.32943 -0.32364 -0.32267 Beta occ. eigenvalues -- -0.32067 -0.31783 -0.30710 -0.30193 -0.29986 Beta occ. eigenvalues -- -0.29042 -0.28495 -0.28359 -0.28232 -0.27860 Beta occ. eigenvalues -- -0.26993 -0.26728 -0.26064 -0.25863 -0.25781 Beta occ. eigenvalues -- -0.25344 -0.25083 -0.24897 -0.24720 -0.24348 Beta occ. eigenvalues -- -0.23336 -0.23212 -0.22120 -0.21314 -0.20773 Beta occ. eigenvalues -- -0.19652 -0.19290 -0.18012 -0.17349 -0.16761 Beta occ. eigenvalues -- -0.16034 -0.15656 -0.15480 -0.15310 -0.14976 Beta occ. eigenvalues -- -0.12408 -0.11321 -0.10742 -0.08702 -0.08269 Beta occ. eigenvalues -- -0.07075 -0.05443 0.04714 Beta virt. eigenvalues -- 0.16310 0.19265 0.19493 0.20359 0.22126 Beta virt. eigenvalues -- 0.23104 0.24218 0.25061 0.25556 0.25909 Beta virt. eigenvalues -- 0.27071 0.28034 0.28466 0.28940 0.29236 Beta virt. eigenvalues -- 0.29675 0.29832 0.30508 0.30688 0.31157 Beta virt. eigenvalues -- 0.31568 0.32437 0.32714 0.32772 0.32788 Beta virt. eigenvalues -- 0.33680 0.33968 0.34041 0.34539 0.34764 Beta virt. eigenvalues -- 0.35230 0.35631 0.36100 0.36308 0.36805 Beta virt. eigenvalues -- 0.36837 0.37057 0.37411 0.37634 0.38120 Beta virt. eigenvalues -- 0.39258 0.40254 0.40270 0.40528 0.41117 Beta virt. eigenvalues -- 0.41583 0.42380 0.42630 0.42674 0.43276 Beta virt. eigenvalues -- 0.43484 0.43534 0.43904 0.43942 0.43977 Beta virt. eigenvalues -- 0.44043 0.44064 0.44156 0.44606 0.44621 Beta virt. eigenvalues -- 0.44803 0.44932 0.44964 0.45120 0.45464 Beta virt. eigenvalues -- 0.45849 0.46091 0.46135 0.47843 0.48169 Beta virt. eigenvalues -- 0.48578 0.48673 0.49275 0.49489 0.49683 Beta virt. eigenvalues -- 0.50021 0.50279 0.50684 0.51566 0.52234 Beta virt. eigenvalues -- 0.52770 0.53676 0.53986 0.54408 0.54599 Beta virt. eigenvalues -- 0.56534 0.56700 0.56840 0.57060 0.57104 Beta virt. eigenvalues -- 0.57819 0.59085 0.60268 0.61275 0.61616 Beta virt. eigenvalues -- 0.62163 0.62386 0.63244 0.63374 0.64073 Beta virt. eigenvalues -- 0.66173 0.66603 0.68194 0.69110 0.71734 Beta virt. eigenvalues -- 0.71979 0.73759 0.76510 0.79355 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.202776 2 Co 0.067448 3 N -0.301233 4 N -0.303636 5 C 0.095748 6 C -0.056390 7 C -0.103045 8 C -0.031788 9 H -0.006194 10 C -0.044917 11 C -0.029046 12 C -0.025363 13 H 0.050190 14 C -0.177073 15 C 0.145686 16 C -0.024731 17 C -0.027859 18 H -0.010996 19 C 0.072707 20 H -0.002557 21 C -0.027818 22 C -0.027326 23 H 0.039392 24 C 0.153527 25 C 0.081795 26 C -0.177997 27 C -0.025506 28 H 0.008737 29 N -0.204161 30 N -0.152567 31 C 0.058349 32 C -0.058017 33 C 0.186565 34 N -0.158293 35 H 0.095633 36 H -0.001027 37 H 0.022999 38 C 0.072377 39 H 0.039061 40 H -0.011399 41 H 0.008122 42 H 0.000485 43 H 0.001071 44 H 0.026287 45 H -0.003060 46 H 0.015746 47 H -0.008400 48 H -0.001526 49 H -0.003286 50 H 0.007538 51 H 0.157647 52 H 0.076651 53 H 0.039633 54 H 0.039102 55 S -0.341384 56 C -0.018523 57 H 0.015107 58 H 0.049404 59 C 0.102734 60 H 0.087022 61 N -0.232229 62 H 0.156462 63 C 0.417314 64 O -0.580938 65 N -0.235067 66 H 0.145954 67 C 0.071096 68 H 0.000783 69 H 0.010647 70 C 0.419934 71 O -0.601932 72 C -0.002815 73 H 0.061471 74 H 0.074985 75 C -0.011969 76 H 0.023914 77 H 0.028873 78 C 0.099134 79 H 0.027172 80 N -0.363485 81 H 0.172501 82 H 0.132354 83 C 0.461120 84 O -0.319718 85 H 0.238443 86 O -0.517925 87 C 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0.000001 25 C 0.000002 26 C 0.000000 27 C 0.000000 28 H 0.000000 29 N -0.000002 30 N 0.000000 31 C -0.000002 32 C 0.000002 33 C 0.000002 34 N -0.000003 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 C 0.000000 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 0.000002 56 C -0.000097 57 H 0.000005 58 H -0.000008 59 C -0.000650 60 H 0.000496 61 N 0.003551 62 H 0.000282 63 C 0.000184 64 O -0.000452 65 N 0.001467 66 H -0.000164 67 C -0.037550 68 H 0.010644 69 H 0.007649 70 C -0.000312 71 O -0.000203 72 C -0.000721 73 H 0.000073 74 H 0.000435 75 C -0.000018 76 H 0.000003 77 H -0.000010 78 C 0.000004 79 H 0.000001 80 N 0.000002 81 H -0.000001 82 H 0.000000 83 C -0.000001 84 O 0.000000 85 H 0.000000 86 O 0.000002 87 C 0.766440 88 H -0.000669 89 O 0.019934 90 O 0.229670 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 29825.5869 Charge= -137.3860 electrons Dipole moment (field-independent basis, Debye): X= -140.4293 Y= -1.7724 Z= -23.7071 Tot= 142.4274 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7340.0451 YY= -4213.6414 ZZ= -3007.6425 XY= 66.2229 XZ= 54.2406 YZ= 36.6898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2486.2688 YY= 640.1349 ZZ= 1846.1338 XY= 66.2229 XZ= 54.2406 YZ= 36.6898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2694.4757 YYY= 254.4402 ZZZ= -251.1735 XYY= 1442.6777 XXY= 147.5311 XXZ= -355.5630 XZZ= -2993.4836 YZZ= -381.7768 YYZ= 960.4517 XYZ= 556.4818 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=*********** YYYY=-59981.0478 ZZZZ=-40246.1069 XXXY= -2981.2529 XXXZ= -5172.9778 YYYX= 4576.2767 YYYZ= -305.8685 ZZZX= 1399.9964 ZZZY= 2024.4932 XXYY=-39601.8345 XXZZ=-19773.1388 YYZZ=-10966.4748 XXYZ= -1982.1304 YYXZ= -640.8213 ZZXY= 42.9533 N-N= 3.342501699975D+03 E-N= 0.000000000000D+00 KE=-7.311348541444D+03 Leave Link 601 at Sun May 25 11:08:12 2008, MaxMem= 524288000 cpu: 1.4 (Enter /usr/apps/chemistry/gaussian/G03/e01/g03/l9999.exe) 1\1\GINC-CO-COMPUTE2\SP\UZINDO\STO-3G\C32H41Co1N9O6S1(2-,2)\ZNAMESKI\2 5-May-2008\0\\#P Zindo(Root=100)\\td1_01ZindoZm2\\-2,2\N,0,2.22620201, -1.84690499,-0.235156\Co,0,2.0764451,0.074146,-0.042844\N,0,1.87367499 ,1.96547496,-0.051729\N,0,2.24798107,0.32537901,-1.91811001\C,0,2.0811 491,-2.52389002,-1.43254495\C,0,2.04019308,-1.07983196,2.62724304\C,0, 2.35647202,-2.345083,2.13703203\C,0,1.82817197,-0.77555299,4.09349108\ H,0,2.48421311,-3.1397419,2.86086297\C,0,2.3547821,-2.70402288,0.79047 102\C,0,2.44179106,-4.13095284,0.30027899\C,0,2.01816797,-4.01112223,- 1.17351997\H,0,0.98111099,-4.3338809,-1.29869699\C,0,1.96443999,-1.935 45997,-2.66006207\C,0,2.00756693,-0.52622002,-2.8694849\C,0,1.77920496 ,0.184718,-4.1892972\C,0,1.50702906,1.636693,-3.72464395\H,0,1.7839020 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days 1 hours 12 minutes 40.1 seconds. File lengths (MBytes): RWF= 1573 Int= 0 D2E= 0 Chk= 324 Scr= 1 Normal termination of Gaussian 03 at Sun May 25 11:08:16 2008.