Entering Gaussian System, Link 0=g03 Input=RCowp1TD50.gjf Output=RCowp1TD50.log Initial command: /share/apps//g03/l1.exe /tmp/Gau-11439.inp -scrdir=/tmp/ Entering Link 1 = /share/apps//g03/l1.exe PID= 11440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 12-Sep-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7GB %chk=RCowp1TD50.chk ----------------------------------------------------------------- #p b3lyp TD(Nstates=50,Root=1)/6-311g(d,p) guess=save Pop=Regular ----------------------------------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=2/1; 9/8=1,41=50,42=1/14; 6//1; 99/5=1,9=1/99; Leave Link 1 at Fri Sep 12 11:00:00 2008, MaxMem= 939524096 cpu: 1.1 (Enter /share/apps//g03/l101.exe) ---------- RCowp1TD50 ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 Co O 1 B1 C 1 B2 2 A1 N 1 B3 2 A2 3 D1 0 N 1 B4 4 A3 3 D2 0 N 1 B5 5 A4 2 D3 0 C 4 B6 1 A5 5 D4 0 C 3 B7 1 A6 5 D5 0 C 8 B8 3 A7 1 D6 0 H 3 B9 1 A8 5 D7 0 C 4 B10 1 A9 5 D8 0 C 11 B11 4 A10 1 D9 0 C 7 B12 4 A11 1 D10 0 H 13 B13 7 A12 4 D11 0 C 7 B14 4 A13 1 D12 0 C 6 B15 1 A14 5 D13 0 C 16 B16 6 A15 1 D14 0 C 17 B17 16 A16 6 D15 0 H 18 B18 17 A17 16 D16 0 C 6 B19 1 A18 5 D17 0 H 20 B20 6 A19 1 D18 0 C 5 B21 1 A20 6 D19 0 C 22 B22 5 A21 1 D20 0 H 23 B23 22 A22 5 D21 0 C 5 B24 1 A23 6 D22 0 C 8 B25 3 A24 1 D23 0 C 26 B26 8 A25 3 D24 0 C 26 B27 8 A26 3 D25 0 H 9 B28 8 A27 3 D26 0 N 8 B29 3 A28 1 D27 0 N 1 B30 5 A29 25 D28 0 C 31 B31 1 A30 5 D29 0 C 32 B32 31 A31 1 D30 0 C 31 B33 1 A32 5 D31 0 N 34 B34 31 A33 1 D32 0 H 34 B35 31 A34 1 D33 0 H 5 B36 1 A35 6 D34 0 H 17 B37 16 A36 6 D35 0 C 5 B38 1 A37 6 D36 0 H 22 B39 5 A38 1 D37 0 H 22 B40 5 A39 1 D38 0 H 23 B41 22 A40 5 D39 0 H 27 B42 26 A41 8 D40 0 H 28 B43 26 A42 8 D41 0 H 28 B44 26 A43 8 D42 0 H 9 B45 8 A44 3 D43 0 H 12 B46 11 A45 4 D44 0 H 12 B47 11 A46 4 D45 0 H 15 B48 7 A47 4 D46 0 H 13 B49 7 A48 4 D47 0 H 17 B50 16 A49 6 D48 0 H 31 B51 1 A50 5 D49 0 H 32 B52 31 A51 1 D50 0 H 33 B53 32 A52 31 D51 0 H 18 B54 17 A53 16 D52 0 H 2 B55 1 A54 5 D53 0 H 2 B56 1 A55 5 D54 0 Variables: B1 2.7513 B2 3.28335 B3 1.94485 B4 1.89593 B5 1.89906 B6 1.38256 B7 1.39067 B8 1.51233 B9 1.08277 B10 1.34591 B11 1.51277 B12 1.51619 B13 1.09378 B14 1.36594 B15 1.30014 B16 1.51696 B17 1.54589 B18 1.09069 B19 1.48407 B20 1.0981 B21 2.36367 B22 1.54555 B23 1.09154 B24 1.30019 B25 2.24083 B26 1.36769 B27 1.51597 B28 1.09098 B29 1.34694 B30 4.38162 B31 2.18311 B32 1.36716 B33 1.35722 B34 1.31792 B35 1.07785 B36 2.07713 B37 1.09136 B38 1.48201 B39 1.09266 B40 1.09055 B41 1.09706 B42 1.08284 B43 1.09092 B44 1.09404 B45 1.09496 B46 1.09112 B47 1.09493 B48 1.08289 B49 1.09109 B50 1.09728 B51 1.00839 B52 1.07721 B53 1.07649 B54 1.09261 B55 0.96283 B56 0.96304 A1 97.22496 A2 89.62356 A3 169.01497 A4 82.50857 A5 124.92431 A6 62.98896 A7 123.53239 A8 175.99068 A9 124.57812 A10 111.60727 A11 110.39639 A12 109.96596 A13 124.93736 A14 128.5952 A15 111.58315 A16 101.44524 A17 113.4326 A18 119.01844 A19 106.5806 A20 145.28706 A21 69.72094 A22 114.11369 A23 129.45673 A24 159.03241 A25 159.29032 A26 76.11689 A27 112.04082 A28 124.89634 A29 100.96311 A30 45.27197 A31 37.49857 A32 25.40623 A33 110.78247 A34 123.36523 A35 120.7459 A36 112.31494 A37 118.7858 A38 102.02255 A39 145.09855 A40 111.36657 A41 118.24695 A42 111.63712 A43 109.95951 A44 109.31975 A45 111.89181 A46 109.47328 A47 118.27553 A48 111.59845 A49 110.26416 A50 151.52694 A51 166.09268 A52 132.2972 A53 109.60175 A54 121.30903 A55 109.06525 D1 46.74204 D2 -126.36121 D3 83.76427 D4 47.4972 D5 1.00036 D6 -178.09301 D7 -94.55724 D8 -130.01323 D9 -174.77681 D10 -177.75511 D11 112.10718 D12 -0.55265 D13 -150.33374 D14 158.03514 D15 -17.87034 D16 153.10403 D17 11.43932 D18 108.11574 D19 27.17117 D20 150.3746 D21 -130.67046 D22 152.77321 D23 20.49157 D24 -19.56218 D25 156.25308 D26 -43.02236 D27 4.52046 D28 -118.10724 D29 49.29138 D30 -179.24668 D31 -132.32151 D32 -1.27341 D33 178.52321 D34 -48.74003 D35 -140.19639 D36 -13.55017 D37 43.51168 D38 -107.65309 D39 107.77982 D40 173.67775 D41 130.07062 D42 -111.24445 D43 75.53677 D44 -133.73517 D45 107.85192 D46 -174.97875 D47 -129.30577 D48 100.16016 D49 -130.07549 D50 -178.71114 D51 179.95896 D52 -84.95972 D53 175.07817 D54 -63.08182 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= 59 16 12 14 14 14 12 12 12 1 AtmWgt= 58.9331978 15.9949146 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 7 0 0 2 2 2 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 42.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 4.6270000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 12 12 12 12 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 0 1 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 12 12 12 1 14 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 0 1 0 0 0 0 1 2 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 14 12 12 12 14 1 1 1 12 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 2 0 0 0 2 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Sep 12 11:00:09 2008, MaxMem= 939524096 cpu: 0.8 (Enter /share/apps//g03/l202.exe) Stoichiometry C22H27CoN6O(1+,2) Framework group C1[X(C22H27CoN6O)] Deg. of freedom 165 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 -0.020372 0.019741 -0.091895 2 8 0 -0.923964 0.034271 -2.690542 3 6 0 3.190917 -0.056619 -0.771750 4 7 0 1.266793 1.405428 -0.545244 5 7 0 -1.467024 -1.194448 0.073929 6 7 0 -1.398299 1.306220 0.137702 7 6 0 0.953747 2.732769 -0.772511 8 6 0 2.512687 -1.270570 -0.788757 9 6 0 3.183674 -2.598702 -1.058920 10 1 0 4.262949 -0.084020 -0.921359 11 6 0 2.583424 1.194596 -0.728306 12 6 0 3.330542 2.492059 -0.944787 13 6 0 2.197623 3.511175 -1.154196 14 1 0 2.132712 3.830389 -2.198340 15 6 0 -0.305637 3.259227 -0.721773 16 6 0 -1.460835 2.519240 -0.326023 17 6 0 -2.891202 3.020943 -0.385269 18 6 0 -3.684510 1.696976 -0.298322 19 1 0 -4.679843 1.815173 0.131742 20 6 0 -2.742723 0.851508 0.571545 21 1 0 -2.864775 1.181973 1.611602 22 6 0 -3.790509 -1.501871 -0.232416 23 6 0 -3.045560 -2.845505 -0.401013 24 1 0 -3.316066 -3.395076 -1.304478 25 6 0 -1.597098 -2.395355 -0.407096 26 6 0 0.797496 -2.707692 -0.907668 27 6 0 -0.488293 -3.171641 -0.862258 28 6 0 1.994332 -3.533459 -1.336437 29 1 0 3.895063 -2.537696 -1.883814 30 7 0 1.184026 -1.413368 -0.619905 31 7 0 1.166637 0.479230 4.100779 32 6 0 0.762158 -1.223966 2.796366 33 6 0 1.117181 -0.897778 4.075697 34 6 0 0.845892 0.929026 2.861080 35 7 0 0.596819 -0.077995 2.048192 36 1 0 0.803946 1.974499 2.602275 37 1 0 -2.835729 -1.009934 1.625400 38 1 0 -3.089400 3.602293 -1.287384 39 6 0 -2.767000 -0.691205 0.577088 40 1 0 -3.953553 -1.044228 -1.211133 41 1 0 -4.753286 -1.602445 0.269815 42 1 0 -3.226426 -3.512457 0.451045 43 1 0 -0.676262 -4.191845 -1.172743 44 1 0 2.046486 -4.478239 -0.793510 45 1 0 1.917544 -3.778112 -2.400001 46 1 0 3.745556 -2.907860 -0.171428 47 1 0 4.021573 2.428000 -1.786753 48 1 0 3.928861 2.721257 -0.056896 49 1 0 -0.439185 4.297443 -0.999109 50 1 0 2.307578 4.413608 -0.550867 51 1 0 -3.102381 3.669468 0.474284 52 1 0 1.398024 1.050251 4.899051 53 1 0 0.614017 -2.201436 2.368598 54 1 0 1.331891 -1.497792 4.943283 55 1 0 -3.779478 1.260410 -1.295408 56 1 0 -0.542436 0.623399 -3.349644 57 1 0 -0.826131 -0.848615 -3.062548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1836232 0.1736990 0.1426277 Leave Link 202 at Fri Sep 12 11:00:19 2008, MaxMem= 939524096 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 730 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 730 basis functions, 1225 primitive gaussians, 765 cartesian basis functions 118 alpha electrons 117 beta electrons nuclear repulsion energy 3880.1571447404 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 57 NActive= 57 NUniq= 57 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Fri Sep 12 11:00:29 2008, MaxMem= 939524096 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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. NBasis= 730 RedAO= T NBF= 730 NBsUse= 730 1.00D-06 NBFU= 730 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 3645 NPtTot= 467694 NUsed= 493438 NTot= 493470 NSgBfM= 741 743 743 744. Leave Link 302 at Fri Sep 12 11:00:47 2008, MaxMem= 939524096 cpu: 30.1 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Fri Sep 12 11:00:58 2008, MaxMem= 939524096 cpu: 4.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Sep 12 11:01:09 2008, MaxMem= 939524096 cpu: 1.8 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2642.11982648681 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Fri Sep 12 11:01:53 2008, MaxMem= 939524096 cpu: 136.2 (Enter /share/apps//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. Integral symmetry usage will be decided dynamically. 493437 words used for storage of precomputed grid. IEnd= 2567980 IEndB= 2567980 NGot= 939524096 MDV= 937558747 LenX= 937558747 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -2632.95987963158 DIIS: error= 3.10D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2632.95987963158 IErMin= 1 ErrMin= 3.10D-01 ErrMax= 3.10D-01 EMaxC= 1.00D-01 BMatC= 4.66D+01 BMatP= 4.66D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -1.501 Goal= None Shift= 0.000 Gap= 2.270 Goal= None Shift= 0.000 GapD= -1.501 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=2.31D-02 MaxDP=6.02D+00 OVMax= 9.60D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.89D-03 CP: 9.99D-01 E= -2635.57102481059 Delta-E= -2.611145179009 Rises=F Damp=T DIIS: error= 1.33D-01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2635.57102481059 IErMin= 2 ErrMin= 1.33D-01 ErrMax= 1.33D-01 EMaxC= 1.00D-01 BMatC= 1.13D+01 BMatP= 4.66D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.738D+00 0.174D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.198 Goal= None Shift= 0.000 Gap= -0.188 Goal= None Shift= 0.000 RMSDP=5.47D-03 MaxDP=1.41D+00 DE=-2.61D+00 OVMax= 8.96D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 5.20D-03 CP: 9.03D-01 1.52D+00 E= -2625.94955484955 Delta-E= 9.621469961041 Rises=F Damp=F DIIS: error= 3.12D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2635.57102481059 IErMin= 2 ErrMin= 1.33D-01 ErrMax= 3.12D-01 EMaxC= 1.00D-01 BMatC= 1.48D+02 BMatP= 1.13D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.585D+00 0.109D-01 0.404D+00 Coeff: 0.585D+00 0.109D-01 0.404D+00 Gap= -0.037 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.34D-03 MaxDP=1.86D+00 DE= 9.62D+00 OVMax= 8.32D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 2.36D-03 CP: 9.12D-01 2.95D-01 3.79D-01 E= -2637.69806113836 Delta-E= -11.748506288808 Rises=F Damp=F DIIS: error= 1.76D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2637.69806113836 IErMin= 2 ErrMin= 1.33D-01 ErrMax= 1.76D-01 EMaxC= 1.00D-01 BMatC= 1.57D+01 BMatP= 1.13D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.368D+00 0.642D-02 0.474D-04 0.626D+00 Coeff: 0.368D+00 0.642D-02 0.474D-04 0.626D+00 Gap= -0.271 Goal= None Shift= 0.000 Gap= 0.148 Goal= None Shift= 0.000 RMSDP=5.92D-03 MaxDP=2.31D+00 DE=-1.17D+01 OVMax= 9.92D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 5.58D-03 CP: 9.15D-01 1.05D-01 2.14D-01 2.74D-01 E= -2633.61695613524 Delta-E= 4.081105003122 Rises=F Damp=F DIIS: error= 1.37D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -2637.69806113836 IErMin= 2 ErrMin= 1.33D-01 ErrMax= 1.37D-01 EMaxC= 1.00D-01 BMatC= 3.08D+01 BMatP= 1.13D+01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.320D+00 0.267D-02 0.197D-04 0.543D+00 0.134D+00 Coeff: 0.320D+00 0.267D-02 0.197D-04 0.543D+00 0.134D+00 Gap= -0.123 Goal= None Shift= 0.000 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=5.18D-03 MaxDP=2.33D+00 DE= 4.08D+00 OVMax= 6.77D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 1.80D-03 CP: 9.44D-01 7.96D-02 1.67D-01 4.23D-01 1.33D-01 E= -2640.76654885411 Delta-E= -7.149592718872 Rises=F Damp=F DIIS: error= 3.97D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2640.76654885411 IErMin= 6 ErrMin= 3.97D-02 ErrMax= 3.97D-02 EMaxC= 1.00D-01 BMatC= 2.61D+00 BMatP= 1.13D+01 IDIUse=3 WtCom= 6.03D-01 WtEn= 3.97D-01 Coeff-Com: -0.279D+00 0.538D+00-0.217D-01 0.163D+00-0.285D-02 0.603D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.218D+00 0.000D+00 0.782D+00 Coeff: -0.169D+00 0.325D+00-0.131D-01 0.185D+00-0.172D-02 0.674D+00 Gap= 0.107 Goal= None Shift= 0.000 Gap= 0.129 Goal= None Shift= 0.000 RMSDP=1.31D-03 MaxDP=8.84D-02 DE=-7.15D+00 OVMax= 4.72D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 9.07D-04 CP: 9.32D-01 9.49D-02 1.93D-01 6.23D-01 6.16D-02 CP: 6.16D-01 E= -2641.25332395886 Delta-E= -0.486775104750 Rises=F Damp=F DIIS: error= 9.97D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2641.25332395886 IErMin= 7 ErrMin= 9.97D-03 ErrMax= 9.97D-03 EMaxC= 1.00D-01 BMatC= 4.42D-01 BMatP= 2.61D+00 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.97D-02 Coeff-Com: -0.112D+00 0.186D+00-0.112D-01 0.422D-01-0.493D-02 0.352D+00 Coeff-Com: 0.548D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.161D+00 Coeff-En: 0.839D+00 Coeff: -0.101D+00 0.167D+00-0.101D-01 0.379D-01-0.444D-02 0.333D+00 Coeff: 0.577D+00 Gap= 0.140 Goal= None Shift= 0.000 Gap= 0.158 Goal= None Shift= 0.000 RMSDP=5.04D-04 MaxDP=2.47D-02 DE=-4.87D-01 OVMax= 1.02D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 3.73D-04 CP: 9.29D-01 1.06D-01 2.19D-01 6.20D-01 7.72D-02 CP: 6.77D-01 6.98D-01 E= -2641.31856251808 Delta-E= -0.065238559218 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2641.31856251808 IErMin= 7 ErrMin= 9.97D-03 ErrMax= 1.13D-02 EMaxC= 1.00D-01 BMatC= 1.48D-01 BMatP= 4.42D-01 IDIUse=3 WtCom= 9.00D-01 WtEn= 9.97D-02 Coeff-Com: -0.308D-01 0.607D-01-0.616D-02-0.182D-02-0.165D-01 0.149D+00 Coeff-Com: 0.312D+00 0.534D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.191D+00 0.809D+00 Coeff: -0.278D-01 0.546D-01-0.554D-02-0.164D-02-0.148D-01 0.134D+00 Coeff: 0.300D+00 0.561D+00 Gap= 0.126 Goal= None Shift= 0.000 Gap= 0.128 Goal= None Shift= 0.000 RMSDP=2.18D-04 MaxDP=8.66D-03 DE=-6.52D-02 OVMax= 5.27D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-04 CP: 9.30D-01 1.04D-01 2.12D-01 6.21D-01 7.18D-02 CP: 6.66D-01 8.02D-01 6.45D-01 E= -2641.34079865117 Delta-E= -0.022236133095 Rises=F Damp=F DIIS: error= 5.04D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2641.34079865117 IErMin= 9 ErrMin= 5.04D-03 ErrMax= 5.04D-03 EMaxC= 1.00D-01 BMatC= 2.43D-02 BMatP= 1.48D-01 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-02 Coeff-Com: -0.126D-01 0.355D-01-0.262D-02-0.579D-02-0.126D-01 0.585D-01 Coeff-Com: 0.881D-01 0.295D+00 0.557D+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: -0.120D-01 0.337D-01-0.249D-02-0.550D-02-0.120D-01 0.556D-01 Coeff: 0.836D-01 0.280D+00 0.579D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.125 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=6.73D-03 DE=-2.22D-02 OVMax= 1.75D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 7.26D-05 CP: 9.30D-01 1.02D-01 2.10D-01 6.24D-01 7.24D-02 CP: 6.67D-01 7.90D-01 7.38D-01 5.46D-01 E= -2641.34365196524 Delta-E= -0.002853314066 Rises=F Damp=F DIIS: error= 4.21D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2641.34365196524 IErMin=10 ErrMin= 4.21D-03 ErrMax= 4.21D-03 EMaxC= 1.00D-01 BMatC= 1.67D-02 BMatP= 2.43D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: -0.644D-02 0.223D-01-0.149D-02-0.368D-02-0.324D-02 0.122D-01 Coeff-Com: -0.607D-01-0.106D+00 0.356D+00 0.791D+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 0.216D+00 0.784D+00 Coeff: -0.617D-02 0.214D-01-0.143D-02-0.353D-02-0.311D-02 0.117D-01 Coeff: -0.582D-01-0.102D+00 0.351D+00 0.791D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.124 Goal= None Shift= 0.000 RMSDP=5.26D-05 MaxDP=2.92D-03 DE=-2.85D-03 OVMax= 1.10D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 3.67D-05 CP: 9.30D-01 1.02D-01 2.07D-01 6.23D-01 7.27D-02 CP: 6.69D-01 7.90D-01 7.35D-01 7.89D-01 8.56D-01 E= -2641.34556871982 Delta-E= -0.001916754586 Rises=F Damp=F DIIS: error= 1.37D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2641.34556871982 IErMin=11 ErrMin= 1.37D-03 ErrMax= 1.37D-03 EMaxC= 1.00D-01 BMatC= 3.64D-03 BMatP= 1.67D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02 Coeff-Com: -0.712D-03 0.372D-02-0.732D-03 0.169D-03-0.714D-03 0.449D-02 Coeff-Com: -0.626D-01-0.184D+00 0.387D-01 0.464D+00 0.738D+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: -0.702D-03 0.367D-02-0.722D-03 0.167D-03-0.704D-03 0.443D-02 Coeff: -0.617D-01-0.182D+00 0.382D-01 0.458D+00 0.741D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.53D-05 MaxDP=2.24D-03 DE=-1.92D-03 OVMax= 4.47D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.33D-05 CP: 9.31D-01 1.02D-01 2.07D-01 6.23D-01 7.25D-02 CP: 6.70D-01 7.90D-01 7.18D-01 8.46D-01 1.07D+00 CP: 7.29D-01 E= -2641.34601831987 Delta-E= -0.000449600047 Rises=F Damp=F DIIS: error= 5.90D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2641.34601831987 IErMin=12 ErrMin= 5.90D-04 ErrMax= 5.90D-04 EMaxC= 1.00D-01 BMatC= 3.55D-04 BMatP= 3.64D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03 Coeff-Com: 0.136D-03 0.107D-03-0.321D-03 0.247D-03-0.349D-03 0.210D-02 Coeff-Com: -0.244D-01-0.821D-01-0.229D-01 0.112D+00 0.363D+00 0.653D+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 0.100D+01 Coeff: 0.135D-03 0.106D-03-0.320D-03 0.246D-03-0.347D-03 0.208D-02 Coeff: -0.242D-01-0.816D-01-0.228D-01 0.111D+00 0.361D+00 0.655D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.45D-06 MaxDP=6.00D-04 DE=-4.50D-04 OVMax= 1.74D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 7.53D-06 CP: 9.31D-01 1.02D-01 2.06D-01 6.23D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.19D-01 8.59D-01 1.09D+00 CP: 8.22D-01 7.18D-01 E= -2641.34606181142 Delta-E= -0.000043491549 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2641.34606181142 IErMin=13 ErrMin= 1.37D-04 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 3.55D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03 Coeff-Com: -0.769D-04 0.173D-04-0.591D-04 0.111D-03-0.156D-03 0.131D-02 Coeff-Com: 0.504D-03-0.811D-02-0.176D-01-0.372D-01 0.404D-01 0.359D+00 Coeff-Com: 0.662D+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 0.127D-01 Coeff-En: 0.987D+00 Coeff: -0.768D-04 0.172D-04-0.590D-04 0.111D-03-0.156D-03 0.131D-02 Coeff: 0.504D-03-0.810D-02-0.175D-01-0.372D-01 0.403D-01 0.359D+00 Coeff: 0.662D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=2.90D-04 DE=-4.35D-05 OVMax= 1.56D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 3.78D-06 CP: 9.31D-01 1.02D-01 2.06D-01 6.23D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.60D-01 1.09D+00 CP: 8.34D-01 9.10D-01 8.61D-01 E= -2641.34607125021 Delta-E= -0.000009438788 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2641.34607125021 IErMin=14 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 4.51D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.245D-03-0.901D-05-0.207D-04-0.153D-04 0.464D-03 Coeff-Com: 0.260D-02 0.244D-02-0.632D-02-0.271D-01-0.481D-02 0.148D+00 Coeff-Com: 0.388D+00 0.497D+00 Coeff: -0.145D-03 0.245D-03-0.901D-05-0.207D-04-0.153D-04 0.464D-03 Coeff: 0.260D-02 0.244D-02-0.632D-02-0.271D-01-0.481D-02 0.148D+00 Coeff: 0.388D+00 0.497D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=1.38D-04 DE=-9.44D-06 OVMax= 4.64D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 9.31D-01 1.02D-01 2.06D-01 6.22D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.60D-01 1.08D+00 CP: 8.31D-01 9.20D-01 9.59D-01 7.12D-01 E= -2641.34607334660 Delta-E= -0.000002096393 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2641.34607334660 IErMin=15 ErrMin= 1.83D-05 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 8.69D-07 BMatP= 9.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03 0.217D-03 0.304D-05-0.335D-04 0.869D-05 0.768D-04 Coeff-Com: 0.110D-02 0.196D-02 0.257D-03-0.426D-02-0.438D-02 0.142D-01 Coeff-Com: 0.773D-01 0.244D+00 0.669D+00 Coeff: -0.104D-03 0.217D-03 0.304D-05-0.335D-04 0.869D-05 0.768D-04 Coeff: 0.110D-02 0.196D-02 0.257D-03-0.426D-02-0.438D-02 0.142D-01 Coeff: 0.773D-01 0.244D+00 0.669D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.70D-07 MaxDP=7.08D-05 DE=-2.10D-06 OVMax= 3.15D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 7.47D-07 CP: 9.31D-01 1.02D-01 2.06D-01 6.22D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.58D-01 1.08D+00 CP: 8.28D-01 9.34D-01 9.92D-01 8.25D-01 1.01D+00 E= -2641.34607370611 Delta-E= -0.000000359507 Rises=F Damp=F DIIS: error= 8.32D-06 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2641.34607370611 IErMin=16 ErrMin= 8.32D-06 ErrMax= 8.32D-06 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 8.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-04 0.540D-04 0.315D-05-0.744D-05 0.128D-05-0.506D-04 Coeff-Com: 0.146D-03 0.787D-03 0.822D-03 0.127D-02-0.178D-02-0.185D-01 Coeff-Com: -0.272D-01 0.317D-01 0.333D+00 0.680D+00 Coeff: -0.228D-04 0.540D-04 0.315D-05-0.744D-05 0.128D-05-0.506D-04 Coeff: 0.146D-03 0.787D-03 0.822D-03 0.127D-02-0.178D-02-0.185D-01 Coeff: -0.272D-01 0.317D-01 0.333D+00 0.680D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.21D-07 MaxDP=6.20D-05 DE=-3.60D-07 OVMax= 3.07D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 4.69D-07 CP: 9.31D-01 1.02D-01 2.06D-01 6.22D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.58D-01 1.08D+00 CP: 8.30D-01 9.46D-01 1.03D+00 8.78D-01 1.28D+00 CP: 1.17D+00 E= -2641.34607386843 Delta-E= -0.000000162325 Rises=F Damp=F DIIS: error= 5.95D-06 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2641.34607386843 IErMin=17 ErrMin= 5.95D-06 ErrMax= 5.95D-06 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 2.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.383D-04-0.749D-04 0.103D-05 0.118D-04-0.465D-06-0.108D-03 Coeff-Com: -0.376D-03-0.127D-03 0.323D-03 0.219D-02 0.949D-05-0.206D-01 Coeff-Com: -0.566D-01-0.964D-01-0.788D-01 0.523D+00 0.728D+00 Coeff: 0.383D-04-0.749D-04 0.103D-05 0.118D-04-0.465D-06-0.108D-03 Coeff: -0.376D-03-0.127D-03 0.323D-03 0.219D-02 0.949D-05-0.206D-01 Coeff: -0.566D-01-0.964D-01-0.788D-01 0.523D+00 0.728D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=7.23D-07 MaxDP=6.81D-05 DE=-1.62D-07 OVMax= 3.43D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 2.60D-07 CP: 9.31D-01 1.02D-01 2.06D-01 6.22D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.59D-01 1.08D+00 CP: 8.31D-01 9.59D-01 1.06D+00 9.34D-01 1.50D+00 CP: 1.78D+00 1.13D+00 E= -2641.34607399757 Delta-E= -0.000000129137 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2641.34607399757 IErMin=18 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 4.60D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.317D-04-0.647D-04-0.117D-06 0.517D-05 0.141D-05-0.325D-04 Coeff-Com: -0.202D-03-0.345D-03-0.496D-04 0.619D-03 0.494D-03-0.461D-04 Coeff-Com: -0.118D-01-0.577D-01-0.202D+00-0.392D-01 0.422D+00 0.889D+00 Coeff: 0.317D-04-0.647D-04-0.117D-06 0.517D-05 0.141D-05-0.325D-04 Coeff: -0.202D-03-0.345D-03-0.496D-04 0.619D-03 0.494D-03-0.461D-04 Coeff: -0.118D-01-0.577D-01-0.202D+00-0.392D-01 0.422D+00 0.889D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=5.23D-05 DE=-1.29D-07 OVMax= 2.96D-04 Cycle 19 Pass 1 IDiag 1: RMSU= 1.70D-07 CP: 9.31D-01 1.02D-01 2.06D-01 6.22D-01 7.25D-02 CP: 6.71D-01 7.89D-01 7.14D-01 8.59D-01 1.08D+00 CP: 8.32D-01 9.67D-01 1.08D+00 9.69D-01 1.68D+00 CP: 2.20D+00 1.69D+00 1.29D+00 E= -2641.34607406232 Delta-E= -0.000000064747 Rises=F Damp=F DIIS: error= 3.87D-06 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2641.34607406232 IErMin=19 ErrMin= 3.87D-06 ErrMax= 3.87D-06 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 4.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.927D-05-0.201D-04 0.225D-06-0.360D-05 0.154D-05 0.296D-04 Coeff-Com: 0.254D-04-0.152D-03-0.780D-04-0.430D-03 0.212D-03 0.846D-02 Coeff-Com: 0.155D-01 0.178D-02-0.102D+00-0.213D+00 0.117D-02 0.526D+00 Coeff-Com: 0.763D+00 Coeff: 0.927D-05-0.201D-04 0.225D-06-0.360D-05 0.154D-05 0.296D-04 Coeff: 0.254D-04-0.152D-03-0.780D-04-0.430D-03 0.212D-03 0.846D-02 Coeff: 0.155D-01 0.178D-02-0.102D+00-0.213D+00 0.117D-02 0.526D+00 Coeff: 0.763D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=3.53D-07 MaxDP=2.83D-05 DE=-6.47D-08 OVMax= 2.01D-04 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2641.34607408709 Delta-E= -0.000000024773 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607408709 IErMin=20 ErrMin= 2.64D-06 ErrMax= 2.64D-06 EMaxC= 1.00D-01 BMatC= 5.74D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-05 0.569D-06 0.183D-06-0.180D-05 0.473D-06 0.259D-04 Coeff-Com: 0.467D-04 0.713D-05-0.493D-04-0.473D-03-0.315D-04 0.426D-02 Coeff-Com: 0.101D-01 0.121D-01-0.911D-02-0.898D-01-0.958D-01 0.440D-01 Coeff-Com: 0.407D+00 0.717D+00 Coeff: -0.114D-05 0.569D-06 0.183D-06-0.180D-05 0.473D-06 0.259D-04 Coeff: 0.467D-04 0.713D-05-0.493D-04-0.473D-03-0.315D-04 0.426D-02 Coeff: 0.101D-01 0.121D-01-0.911D-02-0.898D-01-0.958D-01 0.440D-01 Coeff: 0.407D+00 0.717D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.89D-07 MaxDP=1.77D-05 DE=-2.48D-08 OVMax= 1.14D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 E= -2641.34607409718 Delta-E= -0.000000010094 Rises=F Damp=F DIIS: error= 1.94D-06 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607409718 IErMin=20 ErrMin= 1.94D-06 ErrMax= 1.94D-06 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 5.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-05 0.538D-05 0.527D-06-0.523D-06-0.293D-06 0.916D-05 Coeff-Com: 0.591D-04-0.788D-05-0.781D-04 0.167D-04-0.859D-03-0.831D-03 Coeff-Com: 0.480D-02 0.319D-01 0.366D-01-0.467D-01-0.191D+00-0.107D+00 Coeff-Com: 0.414D+00 0.859D+00 Coeff: -0.300D-05 0.538D-05 0.527D-06-0.523D-06-0.293D-06 0.916D-05 Coeff: 0.591D-04-0.788D-05-0.781D-04 0.167D-04-0.859D-03-0.831D-03 Coeff: 0.480D-02 0.319D-01 0.366D-01-0.467D-01-0.191D+00-0.107D+00 Coeff: 0.414D+00 0.859D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.82D-07 MaxDP=1.87D-05 DE=-1.01D-08 OVMax= 1.13D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 7.37D-08 CP: 1.00D+00 1.88D+00 E= -2641.34607410481 Delta-E= -0.000000007625 Rises=F Damp=F DIIS: error= 1.48D-06 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607410481 IErMin=20 ErrMin= 1.48D-06 ErrMax= 1.48D-06 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 2.94D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-05 0.192D-05-0.455D-06-0.240D-04-0.446D-04-0.170D-04 Coeff-Com: 0.511D-04 0.481D-03 0.286D-03-0.361D-02-0.845D-02-0.672D-02 Coeff-Com: 0.250D-01 0.839D-01 0.398D-01-0.151D+00-0.352D+00-0.192D+00 Coeff-Com: 0.520D+00 0.104D+01 Coeff: 0.173D-05 0.192D-05-0.455D-06-0.240D-04-0.446D-04-0.170D-04 Coeff: 0.511D-04 0.481D-03 0.286D-03-0.361D-02-0.845D-02-0.672D-02 Coeff: 0.250D-01 0.839D-01 0.398D-01-0.151D+00-0.352D+00-0.192D+00 Coeff: 0.520D+00 0.104D+01 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=2.24D-05 DE=-7.63D-09 OVMax= 1.29D-04 Cycle 23 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 1.00D+00 2.90D+00 2.05D+00 E= -2641.34607411137 Delta-E= -0.000000006563 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607411137 IErMin=20 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 8.34D-10 BMatP= 1.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.918D-06 0.784D-06-0.115D-04-0.220D-04-0.493D-04 0.464D-04 Coeff-Com: 0.378D-03 0.155D-03-0.182D-02-0.427D-02-0.440D-02 0.608D-02 Coeff-Com: 0.339D-01 0.432D-01-0.119D-02-0.183D+00-0.367D+00-0.191D+00 Coeff-Com: 0.719D+00 0.950D+00 Coeff: 0.918D-06 0.784D-06-0.115D-04-0.220D-04-0.493D-04 0.464D-04 Coeff: 0.378D-03 0.155D-03-0.182D-02-0.427D-02-0.440D-02 0.608D-02 Coeff: 0.339D-01 0.432D-01-0.119D-02-0.183D+00-0.367D+00-0.191D+00 Coeff: 0.719D+00 0.950D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=1.98D-05 DE=-6.56D-09 OVMax= 1.13D-04 Cycle 24 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 1.00D+00 3.00D+00 3.00D+00 1.64D+00 E= -2641.34607411471 Delta-E= -0.000000003339 Rises=F Damp=F DIIS: error= 5.43D-07 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607411471 IErMin=20 ErrMin= 5.43D-07 ErrMax= 5.43D-07 EMaxC= 1.00D-01 BMatC= 3.32D-10 BMatP= 8.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-06 0.196D-05 0.276D-05-0.105D-04 0.878D-05 0.561D-05 Coeff-Com: -0.449D-04 0.398D-04 0.184D-03-0.852D-03-0.299D-02-0.244D-02 Coeff-Com: 0.108D-01 0.390D-01 0.656D-02-0.135D+00-0.275D+00 0.904D-02 Coeff-Com: 0.561D+00 0.790D+00 Coeff: -0.489D-06 0.196D-05 0.276D-05-0.105D-04 0.878D-05 0.561D-05 Coeff: -0.449D-04 0.398D-04 0.184D-03-0.852D-03-0.299D-02-0.244D-02 Coeff: 0.108D-01 0.390D-01 0.656D-02-0.135D+00-0.275D+00 0.904D-02 Coeff: 0.561D+00 0.790D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.79D-08 MaxDP=8.95D-06 DE=-3.34D-09 OVMax= 5.25D-05 Cycle 25 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.07D+00 1.57D+00 E= -2641.34607411551 Delta-E= -0.000000000799 Rises=F Damp=F DIIS: error= 2.73D-07 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607411551 IErMin=20 ErrMin= 2.73D-07 ErrMax= 2.73D-07 EMaxC= 1.00D-01 BMatC= 6.75D-11 BMatP= 3.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.404D-05 0.539D-05 0.943D-05-0.746D-05-0.101D-03-0.592D-04 Coeff-Com: 0.427D-03 0.106D-02 0.693D-03-0.272D-02-0.999D-02-0.734D-02 Coeff-Com: 0.168D-01 0.506D-01 0.432D-01-0.293D-01-0.185D+00-0.842D-01 Coeff-Com: 0.224D+00 0.982D+00 Coeff: 0.404D-05 0.539D-05 0.943D-05-0.746D-05-0.101D-03-0.592D-04 Coeff: 0.427D-03 0.106D-02 0.693D-03-0.272D-02-0.999D-02-0.734D-02 Coeff: 0.168D-01 0.506D-01 0.432D-01-0.293D-01-0.185D+00-0.842D-01 Coeff: 0.224D+00 0.982D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=4.05D-08 MaxDP=3.74D-06 DE=-7.99D-10 OVMax= 2.03D-05 Cycle 26 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 3.00D+00 3.00D+00 2.27D+00 1.79D+00 CP: 1.38D+00 E= -2641.34607411568 Delta-E= -0.000000000173 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607411568 IErMin=20 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 6.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-05 0.101D-04-0.669D-05-0.551D-04-0.308D-04 0.238D-03 Coeff-Com: 0.581D-03 0.844D-03-0.985D-03-0.645D-02-0.747D-02-0.883D-03 Coeff-Com: 0.274D-01 0.684D-01 0.770D-01-0.914D-01-0.252D+00-0.179D+00 Coeff-Com: 0.509D+00 0.855D+00 Coeff: 0.164D-05 0.101D-04-0.669D-05-0.551D-04-0.308D-04 0.238D-03 Coeff: 0.581D-03 0.844D-03-0.985D-03-0.645D-02-0.747D-02-0.883D-03 Coeff: 0.274D-01 0.684D-01 0.770D-01-0.914D-01-0.252D+00-0.179D+00 Coeff: 0.509D+00 0.855D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=2.17D-08 MaxDP=2.07D-06 DE=-1.73D-10 OVMax= 1.10D-05 Cycle 27 Pass 1 IDiag 1: RMSU= 7.31D-09 CP: 1.00D+00 3.00D+00 3.00D+00 2.37D+00 1.89D+00 CP: 1.61D+00 1.72D+00 E= -2641.34607411569 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2641.34607411569 IErMin=20 ErrMin= 1.14D-07 ErrMax= 1.14D-07 EMaxC= 1.00D-01 BMatC= 1.02D-11 BMatP= 3.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-06-0.434D-05-0.919D-05 0.371D-05 0.142D-03 0.285D-03 Coeff-Com: 0.440D-03-0.775D-03-0.353D-02-0.346D-02-0.125D-02 0.123D-01 Coeff-Com: 0.334D-01 0.367D-01-0.216D-01-0.111D+00-0.130D+00 0.317D-01 Coeff-Com: 0.393D+00 0.764D+00 Coeff: 0.131D-06-0.434D-05-0.919D-05 0.371D-05 0.142D-03 0.285D-03 Coeff: 0.440D-03-0.775D-03-0.353D-02-0.346D-02-0.125D-02 0.123D-01 Coeff: 0.334D-01 0.367D-01-0.216D-01-0.111D+00-0.130D+00 0.317D-01 Coeff: 0.393D+00 0.764D+00 Gap= 0.123 Goal= None Shift= 0.000 Gap= 0.123 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=9.71D-07 DE=-1.00D-11 OVMax= 4.63D-06 SCF Done: E(UB+HF-LYP) = -2641.34607412 A.U. after 27 cycles Convg = 0.9700D-08 -V/T = 2.0023 S**2 = 0.7598 KE= 2.635177207305D+03 PE=-1.396384806397D+04 EE= 4.807167637807D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7501 Leave Link 502 at Fri Sep 12 14:53:37 2008, MaxMem= 939524096 cpu: 55381.9 (Enter /share/apps//g03/l801.exe) ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 2.55D-04 Largest core mixing into a valence orbital is 3.55D-05 Largest valence mixing into a core orbital is 2.62D-04 Largest core mixing into a valence orbital is 4.92D-05 Range of M.O.s used for correlation: 39 730 NBasis= 730 NAE= 118 NBE= 117 NFC= 38 NFV= 0 NROrb= 692 NOA= 80 NOB= 79 NVA= 612 NVB= 613 Leave Link 801 at Fri Sep 12 14:53:49 2008, MaxMem= 939524096 cpu: 5.9 (Enter /share/apps//g03/l914.exe) UHF ground state MDV= 939524096 DFT=T DoStab=F Mixed=T DoRPA=T DoScal=F NonHer=T Would need an additional128054747599 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 200 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: 400 roots to seek: 200 dimension of matrix: 97387 Iteration 1 Dimension 200 NMult 200 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 2 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 100 IRICut= 100 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Raff turned off since only 64.32% of shell-pairs survive. NMat=100 NSing=100. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 2 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. NMat=100 NSing=100. New state 1 was old state 24 New state 2 was old state 32 New state 3 was old state 32 New state 4 was old state 38 New state 5 was old state 1 New state 6 was old state 1 New state 7 was old state 2 New state 8 was old state 19 New state 9 was old state 4 New state 10 was old state 28 New state 11 was old state 3 New state 12 was old state 6 New state 13 was old state 41 New state 14 was old state 7 New state 15 was old state 10 New state 16 was old state 9 New state 17 was old state 8 New state 18 was old state 11 New state 19 was old state 38 New state 21 was old state 11 New state 22 was old state 17 New state 23 was old state 9 New state 24 was old state 16 New state 25 was old state 12 New state 26 was old state 13 New state 27 was old state 12 New state 28 was old state 17 New state 29 was old state 21 New state 30 was old state 22 New state 32 was old state 19 New state 33 was old state 26 New state 34 was old state 30 New state 35 was old state 28 New state 36 was old state 44 New state 37 was old state 36 New state 38 was old state 37 New state 39 was old state 48 New state 40 was old state 29 New state 41 was old state 36 New state 42 was old state 33 New state 43 was old state 35 New state 44 was old state 40 New state 45 was old state 44 New state 46 was old state 35 New state 47 was old state 39 New state 48 was old state 42 New state 49 was old state 46 New state 50 was old state 47 Excitation Energies [eV] at current iteration: Root 1 : 1.654903065036190 Root 2 : 1.701062496211026 Root 3 : 1.817272195882863 Root 4 : 1.946974277655250 Root 5 : 2.136193263322703 Root 6 : 2.277486580731054 Root 7 : 2.280838728683281 Root 8 : 2.448421099555541 Root 9 : 2.529141670681202 Root 10 : 2.712117250213559 Root 11 : 2.796023553832795 Root 12 : 2.883131443540392 Root 13 : 2.973927917553426 Root 14 : 2.991929892187978 Root 15 : 3.135584216588621 Root 16 : 3.192143058584206 Root 17 : 3.261135696529572 Root 18 : 3.283398888744495 Root 19 : 3.405235836022988 Root 20 : 3.457375804464641 Root 21 : 3.533644640921789 Root 22 : 3.648693687453703 Root 23 : 3.696620953076726 Root 24 : 3.725457909076993 Root 25 : 3.908627922532215 Root 26 : 3.945788407455214 Root 27 : 3.951499232143060 Root 28 : 4.047444461408588 Root 29 : 4.085232478494300 Root 30 : 4.142287240026197 Root 31 : 4.221094775429660 Root 32 : 4.320364708952698 Root 33 : 4.377185311412394 Root 34 : 4.461778140872284 Root 35 : 4.504296590948194 Root 36 : 4.585563281141337 Root 37 : 4.603464404799789 Root 38 : 4.668924069245547 Root 39 : 4.755811798212319 Root 40 : 4.788257427294825 Root 41 : 4.797673708462535 Root 42 : 4.886652479461126 Root 43 : 4.901041396591095 Root 44 : 4.914811122874810 Root 45 : 4.936596410335074 Root 46 : 4.957659427616241 Root 47 : 4.991836289099965 Root 48 : 5.001135438751566 Root 49 : 5.022182138027627 Root 50 : 5.042344119681676 Iteration 2 Dimension 300 NMult 300 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 not converged, maximum delta is 0.158084574788948 Root 2 not converged, maximum delta is 0.193725752748707 Root 3 not converged, maximum delta is 0.218002716360972 Root 4 not converged, maximum delta is 0.167746710804457 Root 5 not converged, maximum delta is 0.328608093227205 Root 6 not converged, maximum delta is 0.335333202341081 Root 7 not converged, maximum delta is 0.066648329294912 Root 8 not converged, maximum delta is 0.395022788133263 Root 9 not converged, maximum delta is 0.190069547496930 Root 10 not converged, maximum delta is 0.113623378790140 Root 11 not converged, maximum delta is 0.111546484162592 Root 12 not converged, maximum delta is 0.129716436738977 Root 13 not converged, maximum delta is 0.105522596172422 Root 14 not converged, maximum delta is 0.109892191383557 Root 15 not converged, maximum delta is 0.091854711956613 Root 16 not converged, maximum delta is 0.196003260398936 New state 17 was old state 18 Root 17 not converged, maximum delta is 0.391415289244698 New state 18 was old state 17 Root 18 not converged, maximum delta is 0.181238768343589 Root 19 not converged, maximum delta is 0.219831454350944 Root 20 not converged, maximum delta is 0.141396392997376 Root 21 not converged, maximum delta is 0.231287476608206 New state 22 was old state 23 Root 22 not converged, maximum delta is 0.156151461501719 New state 23 was old state 22 Root 23 not converged, maximum delta is 0.131081311038987 Root 24 not converged, maximum delta is 0.148666239152616 Root 25 not converged, maximum delta is 0.485542335159805 New state 26 was old state 27 Root 26 not converged, maximum delta is 0.255266966391348 New state 27 was old state 26 Root 27 not converged, maximum delta is 0.210382387170695 Root 28 not converged, maximum delta is 0.233499923041637 New state 29 was old state 30 Root 29 not converged, maximum delta is 0.144360803781705 New state 30 was old state 29 Root 30 not converged, maximum delta is 0.114565535168722 Root 31 not converged, maximum delta is 0.273918814384808 Root 32 not converged, maximum delta is 0.211727723504521 New state 33 was old state 37 Root 33 not converged, maximum delta is 0.434072936361239 New state 34 was old state 33 Root 34 not converged, maximum delta is 0.235984884458975 New state 35 was old state 34 Root 35 not converged, maximum delta is 0.103702431134536 New state 36 was old state 37 Root 36 not converged, maximum delta is 0.293157857476371 New state 37 was old state 39 Root 37 not converged, maximum delta is 0.110432268250360 New state 38 was old state 36 Root 38 not converged, maximum delta is 0.146902542724839 New state 39 was old state 35 Root 39 not converged, maximum delta is 0.258351737395724 New state 40 was old state 41 Root 40 not converged, maximum delta is 0.494978648865361 New state 41 was old state 38 Root 41 not converged, maximum delta is 0.132431707977482 New state 42 was old state 40 Root 42 not converged, maximum delta is 0.055212605445605 Root 43 not converged, maximum delta is 0.664951681534894 Root 44 not converged, maximum delta is 0.154437757669831 New state 45 was old state 42 Root 45 not converged, maximum delta is 0.324706129151812 Root 46 not converged, maximum delta is 0.394948638841885 New state 47 was old state 42 Root 47 not converged, maximum delta is 0.310877378868940 New state 48 was old state 43 Root 48 not converged, maximum delta is 0.453759608601826 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.426327281805183 New state 50 was old state 49 Root 50 not converged, maximum delta is 0.300258240731070 Excitation Energies [eV] at current iteration: Root 1 : 1.387919300229875 Change is -0.266983764806315 Root 2 : 1.412658970195406 Change is -0.288403526015620 Root 3 : 1.564711570954938 Change is -0.252560624927925 Root 4 : 1.606146852903061 Change is -0.340827424752188 Root 5 : 1.881493246599409 Change is -0.254700016723294 Root 6 : 2.049273201317676 Change is -0.228213379413378 Root 7 : 2.080003249443115 Change is -0.200835479240165 Root 8 : 2.208586968982900 Change is -0.239834130572641 Root 9 : 2.440256772100659 Change is -0.088884898580543 Root 10 : 2.470969403140137 Change is -0.241147847073422 Root 11 : 2.642534305942362 Change is -0.153489247890432 Root 12 : 2.774013117642307 Change is -0.109118325898085 Root 13 : 2.790249686210856 Change is -0.183678231342570 Root 14 : 2.877068232095629 Change is -0.114861660092349 Root 15 : 3.001170495186403 Change is -0.134413721402218 Root 16 : 3.038620010861139 Change is -0.153523047723066 Root 17 : 3.116480469287633 Change is -0.166918419456862 Root 18 : 3.144615089681505 Change is -0.116520606848067 Root 19 : 3.285788178511191 Change is -0.119447657511798 Root 20 : 3.318908604869498 Change is -0.138467199595143 Root 21 : 3.405950735853835 Change is -0.127693905067954 Root 22 : 3.544286519960292 Change is -0.152334433116434 Root 23 : 3.562601900304727 Change is -0.086091787148976 Root 24 : 3.625171503515688 Change is -0.100286405561305 Root 25 : 3.852605932427122 Change is -0.056021990105093 Root 26 : 3.925573038779766 Change is -0.025926193363294 Root 27 : 3.942079591403321 Change is -0.003708816051893 Root 28 : 3.954701838347429 Change is -0.092742623061160 Root 29 : 4.031514735895806 Change is -0.110772504130391 Root 30 : 4.036999359798945 Change is -0.048233118695354 Root 31 : 4.118500092771447 Change is -0.102594682658212 Root 32 : 4.200744359895078 Change is -0.119620349057620 Root 33 : 4.279397522608958 Change is -0.324066882190831 Root 34 : 4.289736000685342 Change is -0.087449310727053 Root 35 : 4.373737326428182 Change is -0.088040814444102 Root 36 : 4.397974814294873 Change is -0.205489590504916 Root 37 : 4.461051285917239 Change is -0.294760512295080 Root 38 : 4.498743746751747 Change is -0.086819534389590 Root 39 : 4.531372392517653 Change is 0.027075801569460 Root 40 : 4.587978615830471 Change is -0.209695092632065 Root 41 : 4.609377712879808 Change is -0.059546356365739 Root 42 : 4.700459607830258 Change is -0.087797819464568 Root 43 : 4.791073855708397 Change is -0.109967540882699 Root 44 : 4.856908637619957 Change is -0.057902485254853 Root 45 : 4.873847564608256 Change is -0.012804914852870 Root 46 : 4.888395410861026 Change is -0.069264016755215 Root 47 : 4.910616742873422 Change is 0.023964263412295 Root 48 : 4.921104528166300 Change is 0.020063131575204 Root 49 : 4.939822669032838 Change is -0.061312769718728 Root 50 : 4.973949011705765 Change is -0.048233126321862 Iteration 3 Dimension 400 NMult 400 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 not converged, maximum delta is 0.007323197543151 Root 2 not converged, maximum delta is 0.007168117249503 Root 3 not converged, maximum delta is 0.002632775406039 Root 4 not converged, maximum delta is 0.004279560917168 Root 5 not converged, maximum delta is 0.004105663530547 Root 6 not converged, maximum delta is 0.008825256750046 Root 7 not converged, maximum delta is 0.004899278946540 Root 8 not converged, maximum delta is 0.005693779825513 Root 9 not converged, maximum delta is 0.005574696437264 Root 10 not converged, maximum delta is 0.004362509631679 Root 11 not converged, maximum delta is 0.006393539579425 Root 12 not converged, maximum delta is 0.020434260804450 Root 13 not converged, maximum delta is 0.021373252364520 Root 14 not converged, maximum delta is 0.013830939885145 Root 15 not converged, maximum delta is 0.009310587872427 Root 16 not converged, maximum delta is 0.022564543682569 Root 17 not converged, maximum delta is 0.015790761011903 Root 18 not converged, maximum delta is 0.006747626093043 Root 19 not converged, maximum delta is 0.007985048858639 Root 20 not converged, maximum delta is 0.007381477874959 Root 21 not converged, maximum delta is 0.008431356482029 Root 22 not converged, maximum delta is 0.012608983633282 Root 23 not converged, maximum delta is 0.013783131024011 Root 24 not converged, maximum delta is 0.012156574453745 Root 25 not converged, maximum delta is 0.009824113715690 Root 26 not converged, maximum delta is 0.024916013887476 Root 27 not converged, maximum delta is 0.038258086372369 Root 28 not converged, maximum delta is 0.054276822474257 Root 29 not converged, maximum delta is 0.046232584866480 Root 30 not converged, maximum delta is 0.029868189819241 Root 31 not converged, maximum delta is 0.053426784672467 Root 32 not converged, maximum delta is 0.009784397839100 Root 33 not converged, maximum delta is 0.079652028541517 Root 34 not converged, maximum delta is 0.087079676555234 Root 35 not converged, maximum delta is 0.055627103151135 Root 36 not converged, maximum delta is 0.080458490947002 Root 37 not converged, maximum delta is 0.065104531477242 Root 38 not converged, maximum delta is 0.035028415057432 Root 39 not converged, maximum delta is 0.049335336632778 Root 40 not converged, maximum delta is 0.030365489560106 Root 41 not converged, maximum delta is 0.007080373066512 Root 42 not converged, maximum delta is 0.012197001119215 Root 43 not converged, maximum delta is 0.031922556042388 Root 44 not converged, maximum delta is 0.070175452263284 Root 45 not converged, maximum delta is 0.232249593679558 Root 46 not converged, maximum delta is 0.079322847136370 Root 47 not converged, maximum delta is 0.345937898603277 Root 48 not converged, maximum delta is 0.155879856506563 Root 49 not converged, maximum delta is 0.169595644631422 Root 50 not converged, maximum delta is 0.106032743369069 Excitation Energies [eV] at current iteration: Root 1 : 1.385956536297560 Change is -0.001962763932315 Root 2 : 1.410224688613431 Change is -0.002434281581975 Root 3 : 1.562539029339300 Change is -0.002172541615638 Root 4 : 1.603386795852037 Change is -0.002760057051024 Root 5 : 1.879784269412345 Change is -0.001708977187064 Root 6 : 2.044316908870151 Change is -0.004956292447524 Root 7 : 2.074483491219596 Change is -0.005519758223518 Root 8 : 2.204234618732856 Change is -0.004352350250044 Root 9 : 2.438296040451402 Change is -0.001960731649257 Root 10 : 2.467823449186203 Change is -0.003145953953933 Root 11 : 2.638926832512526 Change is -0.003607473429837 Root 12 : 2.771678886411717 Change is -0.002334231230590 Root 13 : 2.784939006620518 Change is -0.005310679590339 Root 14 : 2.872701481695620 Change is -0.004366750400010 Root 15 : 2.995770616754037 Change is -0.005399878432365 Root 16 : 3.032324183918377 Change is -0.006295826942762 Root 17 : 3.111720060971201 Change is -0.004760408316433 Root 18 : 3.140008905298532 Change is -0.004606184382973 Root 19 : 3.282630837712968 Change is -0.003157340798222 Root 20 : 3.313231628592513 Change is -0.005676976276985 Root 21 : 3.402945440395569 Change is -0.003005295458266 Root 22 : 3.538464963394537 Change is -0.005821556565755 Root 23 : 3.555801777885930 Change is -0.006800122418797 Root 24 : 3.620006707088704 Change is -0.005164796426985 Root 25 : 3.849767031986119 Change is -0.002838900441004 Root 26 : 3.924538991937236 Change is -0.001034046842530 Root 27 : 3.941675651933893 Change is -0.000403939469428 Root 28 : 3.950543770227836 Change is -0.004158068119592 Root 29 : 4.023457575977786 Change is -0.008057159918020 Root 30 : 4.035321228160145 Change is -0.001678131638801 Root 31 : 4.108823457646325 Change is -0.009676635125123 Root 32 : 4.195278874953408 Change is -0.005465484941671 Root 33 : 4.258227348485525 Change is -0.021170174123434 Root 34 : 4.285899345345252 Change is -0.003836655340090 Root 35 : 4.367715701134983 Change is -0.006021625293199 Root 36 : 4.374691899578536 Change is -0.023282914716337 Root 37 : 4.418970310441884 Change is -0.042080975475355 Root 38 : 4.494306550724414 Change is -0.004437196027333 Root 39 : 4.516738419633426 Change is -0.014633972884228 Root 40 : 4.575988126853557 Change is -0.011990488976914 Root 41 : 4.607023769994099 Change is -0.002353942885709 Root 42 : 4.695272331667704 Change is -0.005187276162553 Root 43 : 4.776292718607957 Change is -0.014781137100439 Root 44 : 4.847494108480558 Change is -0.009414529139398 Root 45 : 4.858896657398708 Change is -0.014950907209548 Root 46 : 4.879720460834238 Change is -0.008674950026788 Root 47 : 4.901852965945904 Change is -0.008763776927517 Root 48 : 4.914792595303758 Change is -0.006311932862542 Root 49 : 4.931973355594583 Change is -0.007849313438255 Root 50 : 4.969139451273643 Change is -0.004809560432121 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 600 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 2 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. NMat=100 NSing=100. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 2 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. NMat=100 NSing=100. Excitation Energies [eV] at current iteration: Root 1 : 1.385843554676703 Root 2 : 1.410101004916416 Root 3 : 1.562398501001123 Root 4 : 1.603322364421562 Root 5 : 1.879741618856580 Root 6 : 2.044053974278322 Root 7 : 2.074257525920065 Root 8 : 2.204028879489776 Root 9 : 2.438215727939201 Root 10 : 2.467692460456546 Root 11 : 2.638757708289794 Root 12 : 2.771584223052335 Root 13 : 2.784667677573804 Root 14 : 2.872553688330425 Root 15 : 2.995555141928515 Root 16 : 3.032116141991548 Root 17 : 3.111483639631339 Root 18 : 3.139759451421739 Root 19 : 3.282488959944547 Root 20 : 3.312867968937882 Root 21 : 3.402817256040660 Root 22 : 3.538229719678899 Root 23 : 3.555401467599773 Root 24 : 3.619741961286728 Root 25 : 3.849653286852196 Root 26 : 3.924458763278620 Root 27 : 3.941644693007812 Root 28 : 3.950303031337159 Root 29 : 4.022900251287767 Root 30 : 4.035214705110137 Root 31 : 4.108225098395032 Root 32 : 4.194926425392004 Root 33 : 4.256762214980555 Root 34 : 4.285655617417687 Root 35 : 4.367155634180408 Root 36 : 4.373307301099562 Root 37 : 4.412923949883624 Root 38 : 4.493980620664974 Root 39 : 4.515876331161237 Root 40 : 4.575283912976720 Root 41 : 4.606878963858963 Root 42 : 4.694978186538582 Root 43 : 4.775008279865856 Root 44 : 4.846588609228871 Root 45 : 4.856816420925773 Root 46 : 4.878951366300671 Root 47 : 4.901192591687532 Root 48 : 4.914426145232754 Root 49 : 4.931350241315966 Root 50 : 4.968618139520948 Iteration 2 Dimension 300 NMult 700 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 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 not converged, maximum delta is 0.001071656181203 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 not converged, maximum delta is 0.001144372955514 Root 34 has converged. Root 35 not converged, maximum delta is 0.005662470383644 Root 36 not converged, maximum delta is 0.005688303269730 Root 37 not converged, maximum delta is 0.008183170964386 Root 38 has converged. Root 39 not converged, maximum delta is 0.001307473228054 Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 not converged, maximum delta is 0.001048868179972 Root 44 not converged, maximum delta is 0.009533615592588 Root 45 not converged, maximum delta is 0.017325979876466 Root 46 not converged, maximum delta is 0.007060889036205 Root 47 not converged, maximum delta is 0.003608058316646 Root 48 not converged, maximum delta is 0.002262060857926 Root 49 not converged, maximum delta is 0.003313897608673 Root 50 not converged, maximum delta is 0.002044172814707 Excitation Energies [eV] at current iteration: Root 1 : 1.385825954789350 Change is -0.000017599887352 Root 2 : 1.410080264132656 Change is -0.000020740783760 Root 3 : 1.562373157337816 Change is -0.000025343663307 Root 4 : 1.603315610256322 Change is -0.000006754165240 Root 5 : 1.879737025852113 Change is -0.000004593004467 Root 6 : 2.044014120402685 Change is -0.000039853875637 Root 7 : 2.074228245106541 Change is -0.000029280813523 Root 8 : 2.203999941369733 Change is -0.000028938120043 Root 9 : 2.438206267472003 Change is -0.000009460467198 Root 10 : 2.467677425553529 Change is -0.000015034903017 Root 11 : 2.638736904394571 Change is -0.000020803895223 Root 12 : 2.771573820112371 Change is -0.000010402939964 Root 13 : 2.784632343026900 Change is -0.000035334546904 Root 14 : 2.872540372341639 Change is -0.000013315988786 Root 15 : 2.995531578478644 Change is -0.000023563449871 Root 16 : 3.032098346977686 Change is -0.000017795013862 Root 17 : 3.111452009590156 Change is -0.000031630041183 Root 18 : 3.139722580605299 Change is -0.000036870816440 Root 19 : 3.282471820097224 Change is -0.000017139847324 Root 20 : 3.312803806092320 Change is -0.000064162845562 Root 21 : 3.402803651726871 Change is -0.000013604313790 Root 22 : 3.538201004582584 Change is -0.000028715096316 Root 23 : 3.555332645381911 Change is -0.000068822217862 Root 24 : 3.619704010250693 Change is -0.000037951036035 Root 25 : 3.849640591009402 Change is -0.000012695842794 Root 26 : 3.924445171330340 Change is -0.000013591948281 Root 27 : 3.941639425702870 Change is -0.000005267304942 Root 28 : 3.950265284273832 Change is -0.000037747063328 Root 29 : 4.022811571181368 Change is -0.000088680106399 Root 30 : 4.035198494930717 Change is -0.000016210179420 Root 31 : 4.108118170391917 Change is -0.000106928003115 Root 32 : 4.194872819965959 Change is -0.000053605426045 Root 33 : 4.256516530097995 Change is -0.000245684882560 Root 34 : 4.285613036797148 Change is -0.000042580620539 Root 35 : 4.367020769617782 Change is -0.000134864562626 Root 36 : 4.373069504337295 Change is -0.000237796762267 Root 37 : 4.411063661759751 Change is -0.001860288123875 Root 38 : 4.493920409293933 Change is -0.000060211371041 Root 39 : 4.515733863855437 Change is -0.000142467305799 Root 40 : 4.575183160728622 Change is -0.000100752248098 Root 41 : 4.606855790174913 Change is -0.000023173684050 Root 42 : 4.694929540406704 Change is -0.000048646131878 Root 43 : 4.774716578526862 Change is -0.000291701338994 Root 44 : 4.846349741062696 Change is -0.000238868166176 Root 45 : 4.856269717011102 Change is -0.000546703914671 Root 46 : 4.878754781656959 Change is -0.000196584643711 Root 47 : 4.901024801579070 Change is -0.000167790108461 Root 48 : 4.914354405144980 Change is -0.000071740087774 Root 49 : 4.931192440078163 Change is -0.000157801237803 Root 50 : 4.968497713276581 Change is -0.000120426244367 Iteration 3 Dimension 328 NMult 728 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 28. CISAX will form 28 AO SS matrices at one time. NMat= 28 NSing= 28. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 28. CISAX will form 28 AO SS matrices at one time. NMat= 28 NSing= 28. 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 not converged, maximum delta is 0.002521859153046 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 not converged, maximum delta is 0.002534145278465 Root 45 not converged, maximum delta is 0.003894549846518 Root 46 not converged, maximum delta is 0.001675964175611 Root 47 not converged, maximum delta is 0.001885233844461 Root 48 has converged. Root 49 not converged, maximum delta is 0.001386273688114 Root 50 not converged, maximum delta is 0.002571557957714 Excitation Energies [eV] at current iteration: Root 1 : 1.385825837864714 Change is -0.000000116924636 Root 2 : 1.410080022325961 Change is -0.000000241806695 Root 3 : 1.562372784484028 Change is -0.000000372853788 Root 4 : 1.603315517824268 Change is -0.000000092432054 Root 5 : 1.879736997882702 Change is -0.000000027969411 Root 6 : 2.044013884286947 Change is -0.000000236115738 Root 7 : 2.074227711544669 Change is -0.000000533561872 Root 8 : 2.203999832189614 Change is -0.000000109180119 Root 9 : 2.438206172982587 Change is -0.000000094489416 Root 10 : 2.467677280453379 Change is -0.000000145100150 Root 11 : 2.638736615319094 Change is -0.000000289075478 Root 12 : 2.771573723536695 Change is -0.000000096575677 Root 13 : 2.784631811251919 Change is -0.000000531774980 Root 14 : 2.872540298081338 Change is -0.000000074260301 Root 15 : 2.995531306435818 Change is -0.000000272042825 Root 16 : 3.032098043217971 Change is -0.000000303759715 Root 17 : 3.111451777440165 Change is -0.000000232149991 Root 18 : 3.139722019106333 Change is -0.000000561498967 Root 19 : 3.282471447453570 Change is -0.000000372643653 Root 20 : 3.312801623109304 Change is -0.000002182983016 Root 21 : 3.402803423874222 Change is -0.000000227852648 Root 22 : 3.538200008377563 Change is -0.000000996205021 Root 23 : 3.555326868937307 Change is -0.000005776444603 Root 24 : 3.619702172974966 Change is -0.000001837275727 Root 25 : 3.849640451371900 Change is -0.000000139637502 Root 26 : 3.924444556439029 Change is -0.000000614891311 Root 27 : 3.941639082945918 Change is -0.000000342756952 Root 28 : 3.950264762836280 Change is -0.000000521437551 Root 29 : 4.022809545637535 Change is -0.000002025543832 Root 30 : 4.035198407937486 Change is -0.000000086993232 Root 31 : 4.108114501642885 Change is -0.000003668749031 Root 32 : 4.194872400731575 Change is -0.000000419234385 Root 33 : 4.256503362209983 Change is -0.000013167888012 Root 34 : 4.285611821665692 Change is -0.000001215131456 Root 35 : 4.367007293162234 Change is -0.000013476455548 Root 36 : 4.373054723049867 Change is -0.000014781287428 Root 37 : 4.410827625654886 Change is -0.000236036104864 Root 38 : 4.493918884463294 Change is -0.000001524830639 Root 39 : 4.515720230937015 Change is -0.000013632918422 Root 40 : 4.575177108574793 Change is -0.000006052153828 Root 41 : 4.606855278093494 Change is -0.000000512081419 Root 42 : 4.694928454339364 Change is -0.000001086067340 Root 43 : 4.774690425957283 Change is -0.000026152569579 Root 44 : 4.846314435736307 Change is -0.000035305326389 Root 45 : 4.856158405821754 Change is -0.000111311189348 Root 46 : 4.878721244196092 Change is -0.000033537460867 Root 47 : 4.900981850967971 Change is -0.000042950611100 Root 48 : 4.914345950185429 Change is -0.000008454959551 Root 49 : 4.931166403740436 Change is -0.000026036337728 Root 50 : 4.968475912714543 Change is -0.000021800562038 Iteration 4 Dimension 342 NMult 742 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 not converged, maximum delta is 0.001597227063063 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 not converged, maximum delta is 0.002173336119546 Root 45 not converged, maximum delta is 0.002692149263273 Root 46 not converged, maximum delta is 0.001679744830988 Root 47 not converged, maximum delta is 0.001594688607239 Root 48 has converged. Root 49 not converged, maximum delta is 0.001409639454183 Root 50 not converged, maximum delta is 0.006241502011706 Excitation Energies [eV] at current iteration: Root 1 : 1.385825824274856 Change is -0.000000013589858 Root 2 : 1.410079944597894 Change is -0.000000077728067 Root 3 : 1.562372750443864 Change is -0.000000034040164 Root 4 : 1.603315501894949 Change is -0.000000015929320 Root 5 : 1.879736995220400 Change is -0.000000002662302 Root 6 : 2.044013831106489 Change is -0.000000053180458 Root 7 : 2.074227638927275 Change is -0.000000072617394 Root 8 : 2.203999786254971 Change is -0.000000045934643 Root 9 : 2.438206147153859 Change is -0.000000025828728 Root 10 : 2.467677249202531 Change is -0.000000031250848 Root 11 : 2.638736586039480 Change is -0.000000029279614 Root 12 : 2.771573703542971 Change is -0.000000019993724 Root 13 : 2.784631707118009 Change is -0.000000104133911 Root 14 : 2.872540279811767 Change is -0.000000018269571 Root 15 : 2.995531213765715 Change is -0.000000092670103 Root 16 : 3.032098006643041 Change is -0.000000036574931 Root 17 : 3.111451712939673 Change is -0.000000064500492 Root 18 : 3.139721927218381 Change is -0.000000091887952 Root 19 : 3.282471397028937 Change is -0.000000050424634 Root 20 : 3.312801380825537 Change is -0.000000242283767 Root 21 : 3.402803407466227 Change is -0.000000016407995 Root 22 : 3.538199947063046 Change is -0.000000061314517 Root 23 : 3.555326791148137 Change is -0.000000077789171 Root 24 : 3.619701995474881 Change is -0.000000177500086 Root 25 : 3.849640432857471 Change is -0.000000018514429 Root 26 : 3.924444339203119 Change is -0.000000217235910 Root 27 : 3.941639003339361 Change is -0.000000079606557 Root 28 : 3.950264607673870 Change is -0.000000155162410 Root 29 : 4.022809096418000 Change is -0.000000449219535 Root 30 : 4.035198366517791 Change is -0.000000041419695 Root 31 : 4.108113845904176 Change is -0.000000655738709 Root 32 : 4.194872221620673 Change is -0.000000179110901 Root 33 : 4.256502667461504 Change is -0.000000694748479 Root 34 : 4.285611591256099 Change is -0.000000230409594 Root 35 : 4.367003912393066 Change is -0.000003380769168 Root 36 : 4.373054075350816 Change is -0.000000647699051 Root 37 : 4.410742728581914 Change is -0.000084897072973 Root 38 : 4.493918608541055 Change is -0.000000275922240 Root 39 : 4.515719624414751 Change is -0.000000606522264 Root 40 : 4.575175504686174 Change is -0.000001603888619 Root 41 : 4.606855074287537 Change is -0.000000203805957 Root 42 : 4.694928017798821 Change is -0.000000436540543 Root 43 : 4.774685179548067 Change is -0.000005246409216 Root 44 : 4.846297982672410 Change is -0.000016453063897 Root 45 : 4.856106101564347 Change is -0.000052304257407 Root 46 : 4.878704419678712 Change is -0.000016824517380 Root 47 : 4.900965338647445 Change is -0.000016512320525 Root 48 : 4.914342971927844 Change is -0.000002978257585 Root 49 : 4.931153065116271 Change is -0.000013338624165 Root 50 : 4.968451605290896 Change is -0.000024307423646 Iteration 5 Dimension 356 NMult 756 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 4 NPass= 1 NMax= 14. CISAX will form 14 AO SS matrices at one time. NMat= 14 NSing= 14. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 not converged, maximum delta is 0.001324780387603 Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.006071701510949 Excitation Energies [eV] at current iteration: Root 1 : 1.385825807661023 Change is -0.000000016613833 Root 2 : 1.410079920115662 Change is -0.000000024482232 Root 3 : 1.562372713038829 Change is -0.000000037405035 Root 4 : 1.603315491154600 Change is -0.000000010740349 Root 5 : 1.879736992542627 Change is -0.000000002677773 Root 6 : 2.044013802098180 Change is -0.000000029008309 Root 7 : 2.074227585734355 Change is -0.000000053192920 Root 8 : 2.203999760765556 Change is -0.000000025489415 Root 9 : 2.438206132826501 Change is -0.000000014327357 Root 10 : 2.467677219267905 Change is -0.000000029934625 Root 11 : 2.638736572079301 Change is -0.000000013960179 Root 12 : 2.771573680232163 Change is -0.000000023310808 Root 13 : 2.784631667571791 Change is -0.000000039546218 Root 14 : 2.872540269339383 Change is -0.000000010472384 Root 15 : 2.995531174177764 Change is -0.000000039587951 Root 16 : 3.032097953293324 Change is -0.000000053349716 Root 17 : 3.111451668407681 Change is -0.000000044531993 Root 18 : 3.139721865476369 Change is -0.000000061742012 Root 19 : 3.282471374054520 Change is -0.000000022974417 Root 20 : 3.312801232522225 Change is -0.000000148303312 Root 21 : 3.402803386543753 Change is -0.000000020922474 Root 22 : 3.538199868492624 Change is -0.000000078570422 Root 23 : 3.555326737952565 Change is -0.000000053195572 Root 24 : 3.619701879979322 Change is -0.000000115495559 Root 25 : 3.849640422782483 Change is -0.000000010074988 Root 26 : 3.924444308321391 Change is -0.000000030881728 Root 27 : 3.941638986507767 Change is -0.000000016831594 Root 28 : 3.950264521384082 Change is -0.000000086289788 Root 29 : 4.022808913979942 Change is -0.000000182438058 Root 30 : 4.035198352467362 Change is -0.000000014050428 Root 31 : 4.108113641544606 Change is -0.000000204359569 Root 32 : 4.194872170907269 Change is -0.000000050713404 Root 33 : 4.256502364282877 Change is -0.000000303178627 Root 34 : 4.285611512774070 Change is -0.000000078482028 Root 35 : 4.367003413684410 Change is -0.000000498708656 Root 36 : 4.373053749882480 Change is -0.000000325468335 Root 37 : 4.410735410295664 Change is -0.000007318286250 Root 38 : 4.493918413950722 Change is -0.000000194590332 Root 39 : 4.515719411516929 Change is -0.000000212897822 Root 40 : 4.575175172572039 Change is -0.000000332114134 Root 41 : 4.606854980761685 Change is -0.000000093525852 Root 42 : 4.694927827700606 Change is -0.000000190098216 Root 43 : 4.774682723403731 Change is -0.000002456144336 Root 44 : 4.846294414472395 Change is -0.000003568200014 Root 45 : 4.856094695304180 Change is -0.000011406260167 Root 46 : 4.878699654534662 Change is -0.000004765144050 Root 47 : 4.900960106466996 Change is -0.000005232180450 Root 48 : 4.914341854981534 Change is -0.000001116946310 Root 49 : 4.931148891673016 Change is -0.000004173443255 Root 50 : 4.968435165559785 Change is -0.000016439731112 Iteration 6 Dimension 360 NMult 760 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 4. CISAX will form 4 AO SS matrices at one time. NMat= 4 NSing= 4. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.004386264793247 Excitation Energies [eV] at current iteration: Root 1 : 1.385825806720232 Change is -0.000000000940791 Root 2 : 1.410079916858897 Change is -0.000000003256765 Root 3 : 1.562372705811330 Change is -0.000000007227499 Root 4 : 1.603315488928087 Change is -0.000000002226512 Root 5 : 1.879736991594022 Change is -0.000000000948605 Root 6 : 2.044013800415620 Change is -0.000000001682561 Root 7 : 2.074227570556337 Change is -0.000000015178018 Root 8 : 2.203999758418562 Change is -0.000000002346994 Root 9 : 2.438206131362375 Change is -0.000000001464126 Root 10 : 2.467677212123238 Change is -0.000000007144667 Root 11 : 2.638736563766221 Change is -0.000000008313080 Root 12 : 2.771573671918238 Change is -0.000000008313925 Root 13 : 2.784631651303726 Change is -0.000000016268065 Root 14 : 2.872540268510584 Change is -0.000000000828799 Root 15 : 2.995531169101623 Change is -0.000000005076141 Root 16 : 3.032097948754379 Change is -0.000000004538945 Root 17 : 3.111451661856941 Change is -0.000000006550740 Root 18 : 3.139721846784687 Change is -0.000000018691681 Root 19 : 3.282471362923382 Change is -0.000000011131137 Root 20 : 3.312801200930400 Change is -0.000000031591825 Root 21 : 3.402803385470937 Change is -0.000000001072817 Root 22 : 3.538199861656373 Change is -0.000000006836251 Root 23 : 3.555326728574774 Change is -0.000000009377791 Root 24 : 3.619701866998060 Change is -0.000000012981262 Root 25 : 3.849640420912424 Change is -0.000000001870059 Root 26 : 3.924444292344136 Change is -0.000000015977255 Root 27 : 3.941638983948009 Change is -0.000000002559758 Root 28 : 3.950264504895349 Change is -0.000000016488734 Root 29 : 4.022808839965791 Change is -0.000000074014152 Root 30 : 4.035198351050786 Change is -0.000000001416577 Root 31 : 4.108113507992138 Change is -0.000000133552469 Root 32 : 4.194872162441620 Change is -0.000000008465649 Root 33 : 4.256502099723545 Change is -0.000000264559331 Root 34 : 4.285611504256538 Change is -0.000000008517532 Root 35 : 4.367003406425074 Change is -0.000000007259335 Root 36 : 4.373053733525698 Change is -0.000000016356782 Root 37 : 4.410735383401540 Change is -0.000000026894124 Root 38 : 4.493918382380421 Change is -0.000000031570302 Root 39 : 4.515719317684884 Change is -0.000000093832045 Root 40 : 4.575174718407756 Change is -0.000000454164283 Root 41 : 4.606854977578833 Change is -0.000000003182853 Root 42 : 4.694927810456492 Change is -0.000000017244114 Root 43 : 4.774682041658889 Change is -0.000000681744842 Root 44 : 4.846290049694804 Change is -0.000004364777591 Root 45 : 4.856077454018324 Change is -0.000017241285856 Root 46 : 4.878696606362277 Change is -0.000003048172385 Root 47 : 4.900958416977864 Change is -0.000001689489132 Root 48 : 4.914341702081046 Change is -0.000000152900488 Root 49 : 4.931147825206327 Change is -0.000001066466689 Root 50 : 4.968423859914065 Change is -0.000011305645720 Iteration 7 Dimension 362 NMult 762 Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 2. CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2. Cannot handle 2e integral symmetry, ISym2E=1. 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 not converged, maximum delta is 0.001687485337888 Excitation Energies [eV] at current iteration: Root 1 : 1.385825806242908 Change is -0.000000000477323 Root 2 : 1.410079914569266 Change is -0.000000002289631 Root 3 : 1.562372696775051 Change is -0.000000009036279 Root 4 : 1.603315488834129 Change is -0.000000000093958 Root 5 : 1.879736990920071 Change is -0.000000000673951 Root 6 : 2.044013800195155 Change is -0.000000000220465 Root 7 : 2.074227565785154 Change is -0.000000004771183 Root 8 : 2.203999758241547 Change is -0.000000000177015 Root 9 : 2.438206131326498 Change is -0.000000000035877 Root 10 : 2.467677210465087 Change is -0.000000001658151 Root 11 : 2.638736562590139 Change is -0.000000001176083 Root 12 : 2.771573670832737 Change is -0.000000001085501 Root 13 : 2.784631641519037 Change is -0.000000009784689 Root 14 : 2.872540268320792 Change is -0.000000000189792 Root 15 : 2.995531160517531 Change is -0.000000008584092 Root 16 : 3.032097946946401 Change is -0.000000001807978 Root 17 : 3.111451659338758 Change is -0.000000002518183 Root 18 : 3.139721845139549 Change is -0.000000001645139 Root 19 : 3.282471360825078 Change is -0.000000002098304 Root 20 : 3.312801173530068 Change is -0.000000027400332 Root 21 : 3.402803384649582 Change is -0.000000000821354 Root 22 : 3.538199857997379 Change is -0.000000003658994 Root 23 : 3.555326727320202 Change is -0.000000001254572 Root 24 : 3.619701852681783 Change is -0.000000014316277 Root 25 : 3.849640419754210 Change is -0.000000001158213 Root 26 : 3.924444291096674 Change is -0.000000001247462 Root 27 : 3.941638983689081 Change is -0.000000000258928 Root 28 : 3.950264501685613 Change is -0.000000003209736 Root 29 : 4.022808835099559 Change is -0.000000004866232 Root 30 : 4.035198350707176 Change is -0.000000000343611 Root 31 : 4.108113501354624 Change is -0.000000006637514 Root 32 : 4.194872157774843 Change is -0.000000004666777 Root 33 : 4.256502048293666 Change is -0.000000051429879 Root 34 : 4.285611503219907 Change is -0.000000001036631 Root 35 : 4.367003401778926 Change is -0.000000004646149 Root 36 : 4.373053701862413 Change is -0.000000031663286 Root 37 : 4.410735376054049 Change is -0.000000007347490 Root 38 : 4.493918355021322 Change is -0.000000027359099 Root 39 : 4.515719300460889 Change is -0.000000017223995 Root 40 : 4.575174700659494 Change is -0.000000017748263 Root 41 : 4.606854968052378 Change is -0.000000009526455 Root 42 : 4.694927771646235 Change is -0.000000038810257 Root 43 : 4.774682022782767 Change is -0.000000018876122 Root 44 : 4.846289919424731 Change is -0.000000130270074 Root 45 : 4.856076988345929 Change is -0.000000465672394 Root 46 : 4.878696482847085 Change is -0.000000123515193 Root 47 : 4.900958392832314 Change is -0.000000024145549 Root 48 : 4.914341692791910 Change is -0.000000009289135 Root 49 : 4.931147810416293 Change is -0.000000014790034 Root 50 : 4.968420661683557 Change is -0.000003198230508 Convergence on energies, max DE= 3.20D-06. Convergence on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.0073 -0.0172 0.0029 0.0000 2 0.0296 -0.0036 -0.0087 0.0000 3 -0.0070 -0.0008 0.0105 0.0000 4 0.0020 -0.0082 -0.0016 0.0000 5 0.0014 0.0215 -0.0003 0.0000 6 0.0142 0.2050 -0.0013 0.0021 7 0.1414 -0.0254 -0.0507 0.0012 8 -0.0050 -0.0924 0.0004 0.0005 9 -0.0402 -0.0965 0.0028 0.0007 10 -0.2354 0.0115 0.0215 0.0034 11 -0.0119 -0.6558 -0.0122 0.0278 12 0.1335 0.1829 -0.0344 0.0036 13 0.4800 -0.0477 -0.1515 0.0174 14 -0.0094 -0.3338 -0.0048 0.0078 15 0.0218 -0.1431 -0.0034 0.0015 16 0.0172 -0.3870 -0.0084 0.0112 17 -0.1363 -0.5383 0.0142 0.0235 18 -0.3765 0.1710 0.0867 0.0137 19 -0.0514 -0.5927 0.0027 0.0285 20 0.1902 -0.1060 -0.1136 0.0049 21 0.0121 -0.3609 -0.0120 0.0109 22 0.1319 -0.7358 -0.0488 0.0486 23 -0.4680 -0.1870 0.0969 0.0229 24 -0.4249 -0.0504 0.1116 0.0173 25 0.0092 -0.3614 -0.0203 0.0124 26 -0.0722 0.1046 -0.0408 0.0017 27 -0.1188 0.0864 -0.0367 0.0022 28 -0.3750 -0.0433 0.0479 0.0140 29 -0.5868 0.0175 0.1512 0.0362 30 -0.0374 -0.1550 -0.0025 0.0025 31 0.7600 0.0261 -0.1965 0.0621 32 -0.0094 0.3908 0.0105 0.0157 33 0.3449 -0.0132 -0.2785 0.0205 34 0.0513 0.0550 0.0213 0.0006 35 0.1615 -0.4189 -0.0044 0.0216 36 -1.1667 -0.0524 0.0669 0.1466 37 0.0855 -0.0889 -0.0102 0.0017 38 0.0770 0.2415 -0.0101 0.0071 39 -0.4553 0.0304 0.1201 0.0246 40 -0.9222 0.0440 0.0755 0.0962 41 -0.0113 -0.2739 -0.0001 0.0085 42 -0.0187 -0.4257 -0.0148 0.0209 43 -0.0211 -0.1214 0.0056 0.0018 44 -0.0095 0.0180 -0.0147 0.0001 45 -0.1887 -0.0525 0.0491 0.0049 46 0.1399 -0.0096 -0.0336 0.0025 47 -0.2113 -0.0078 0.0800 0.0061 48 0.2277 0.0168 -0.0180 0.0063 49 -0.0348 -0.1070 0.0318 0.0017 50 -0.1201 -0.1440 0.0000 0.0043 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0006 0.0009 -0.0004 0.0000 2 -0.0023 0.0002 0.0010 0.0001 3 -0.0004 -0.0001 -0.0001 0.0000 4 0.0000 -0.0002 0.0000 0.0000 5 -0.0001 -0.0014 0.0000 0.0000 6 -0.0009 -0.0149 0.0000 0.0020 7 -0.0091 0.0018 0.0036 0.0009 8 0.0002 0.0071 0.0000 0.0004 9 0.0031 0.0035 -0.0005 0.0002 10 0.0192 -0.0004 -0.0032 0.0028 11 0.0012 0.0621 0.0012 0.0266 12 -0.0128 -0.0195 0.0033 0.0036 13 -0.0455 0.0048 0.0145 0.0150 14 0.0010 0.0300 0.0005 0.0057 15 -0.0018 0.0166 0.0003 0.0017 16 -0.0018 0.0456 0.0009 0.0125 17 0.0143 0.0598 -0.0014 0.0220 18 0.0398 -0.0190 -0.0092 0.0117 19 0.0063 0.0665 -0.0006 0.0246 20 -0.0247 0.0121 0.0137 0.0052 21 -0.0017 0.0432 0.0015 0.0100 22 -0.0173 0.0989 0.0064 0.0519 23 0.0610 0.0256 -0.0135 0.0233 24 0.0564 0.0072 -0.0153 0.0174 25 -0.0013 0.0525 0.0027 0.0131 26 0.0086 -0.0148 0.0060 0.0015 27 0.0165 -0.0118 0.0055 0.0020 28 0.0488 0.0064 -0.0062 0.0113 29 0.0877 -0.0025 -0.0217 0.0369 30 0.0042 0.0222 0.0006 0.0023 31 -0.1248 -0.0037 0.0323 0.0734 32 0.0018 -0.0587 -0.0016 0.0149 33 -0.0567 0.0015 0.0421 0.0213 34 -0.0076 -0.0130 -0.0031 0.0010 35 -0.0268 0.0582 0.0014 0.0171 36 0.1880 0.0064 -0.0134 0.1475 37 -0.0140 0.0121 0.0013 0.0014 38 -0.0129 -0.0386 0.0020 0.0067 39 0.0711 -0.0049 -0.0185 0.0218 40 0.1453 -0.0069 -0.0092 0.0843 41 0.0012 0.0420 0.0001 0.0070 42 0.0037 0.0758 0.0023 0.0223 43 0.0027 0.0094 -0.0009 0.0004 44 0.0036 -0.0028 0.0026 0.0001 45 0.0352 0.0060 -0.0095 0.0051 46 -0.0207 -0.0002 0.0031 0.0016 47 0.0380 0.0021 -0.0133 0.0060 48 -0.0386 -0.0029 0.0030 0.0056 49 0.0062 0.0164 -0.0053 0.0012 50 0.0211 0.0225 -0.0005 0.0035 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 1.1958 0.2974 -0.3552 2 0.3247 -1.0736 -0.1428 3 -0.1308 -0.8468 0.0069 4 -0.5637 0.1702 0.1829 5 0.0771 -0.0100 0.0442 6 -0.0662 0.0056 -0.2640 7 0.0039 -0.0765 0.0228 8 0.0244 0.0002 0.0332 9 0.0266 0.0118 -0.5691 10 0.0024 0.0073 0.0933 11 0.8072 -0.0869 2.3476 12 0.3988 -0.0860 0.4909 13 -0.1084 -0.2044 -0.1160 14 0.2308 -0.0138 -0.2221 15 0.1507 0.3310 -0.0721 16 0.3708 -0.0672 -0.0759 17 -0.0018 -0.1262 1.1104 18 0.0185 -0.3988 -0.3848 19 -0.1893 -0.0445 0.6980 20 -0.0409 0.1790 0.0289 21 0.3127 -0.0157 1.1151 22 0.0418 0.0563 0.0203 23 0.0127 -0.2466 -0.0178 24 0.0059 -0.2109 0.0002 25 -0.0620 -0.0014 -0.3760 26 0.0323 -0.0242 0.0660 27 0.0140 -0.0340 -0.0163 28 0.0083 -0.0270 -0.0501 29 0.0036 -0.0217 -0.0013 30 -0.0327 0.0065 0.3189 31 0.0004 0.3053 -0.0669 32 -0.0843 0.0161 -0.4274 33 0.0120 0.2610 -0.0228 34 -0.1604 0.0333 -0.5772 35 -0.0020 0.0771 0.1615 36 -0.0037 -0.4697 -0.0065 37 -0.0126 0.0292 0.0149 38 0.0279 0.0216 0.2729 39 -0.0197 -0.0627 0.0351 40 0.0230 0.1569 -0.0056 41 0.0997 -0.0059 0.5351 42 0.0911 -0.0070 0.4107 43 -0.1504 0.0384 -0.2681 44 0.0003 0.0115 -0.0477 45 -0.0568 -0.2034 -0.1199 46 0.0179 0.2493 0.1798 47 0.0248 -0.1391 -0.0480 48 -0.0487 0.1299 -0.3995 49 0.0316 -0.0377 0.3817 50 0.0960 0.0185 0.2794 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0007 0.0003 0.0001 5.1981 2 -0.0007 -0.0002 -0.0001 -5.1017 3 0.0001 0.0000 0.0000 0.4064 4 0.0000 0.0000 0.0000 -0.2372 5 0.0000 0.0000 0.0000 0.0287 6 0.0001 -0.0001 0.0000 -0.1121 7 0.0000 -0.0001 0.0001 -0.2841 8 0.0000 0.0000 0.0000 0.0212 9 0.0001 0.0000 0.0003 1.0108 10 0.0000 0.0000 -0.0003 -0.6685 11 0.0009 -0.0054 0.0028 -4.1578 12 -0.0051 0.0017 0.0016 -4.1782 13 0.0049 -0.0010 -0.0017 5.2017 14 0.0002 -0.0004 -0.0001 -0.6539 15 -0.0003 0.0055 0.0000 11.1025 16 -0.0007 -0.0031 -0.0001 -8.0142 17 0.0000 -0.0075 -0.0016 -18.8847 18 0.0007 0.0076 0.0035 24.2133 19 -0.0012 -0.0030 -0.0004 -8.8802 20 0.0010 0.0022 0.0004 6.8968 21 -0.0005 -0.0007 0.0017 0.9442 22 -0.0007 0.0056 0.0001 9.0226 23 0.0008 -0.0063 0.0002 -9.5763 24 0.0003 -0.0015 0.0000 -2.0941 25 0.0001 -0.0001 -0.0010 -1.6937 26 0.0003 0.0004 0.0004 1.6844 27 0.0002 0.0004 -0.0001 0.8817 28 0.0004 -0.0002 0.0003 0.8819 29 0.0003 0.0001 0.0000 0.6366 30 -0.0001 0.0001 0.0002 0.3208 31 0.0000 -0.0011 -0.0022 -5.2032 32 -0.0002 -0.0009 0.0007 -0.6641 33 -0.0007 0.0004 -0.0010 -1.8742 34 0.0012 -0.0004 0.0018 3.8832 35 0.0001 0.0045 0.0002 7.0109 36 -0.0007 -0.0030 0.0001 -5.3306 37 0.0002 0.0004 0.0000 0.7998 38 -0.0004 -0.0008 0.0006 -0.9186 39 -0.0014 0.0003 -0.0007 -2.4851 40 0.0033 -0.0011 0.0001 3.2449 41 0.0001 -0.0002 0.0001 -0.0827 42 0.0003 -0.0005 0.0009 1.0269 43 -0.0004 0.0004 0.0002 0.2562 44 0.0000 0.0000 -0.0001 -0.2016 45 -0.0020 -0.0012 0.0011 -2.7318 46 -0.0004 -0.0001 0.0006 0.1820 47 0.0009 -0.0003 0.0006 1.6873 48 0.0019 -0.0004 -0.0012 0.3669 49 0.0002 -0.0006 -0.0020 -3.1844 50 0.0020 0.0004 -0.0001 2.9678 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0087 -0.0051 -0.0010 3.4975 2 0.0096 0.0039 0.0012 -3.4766 3 0.0009 0.0007 0.0001 -0.4013 4 -0.0011 -0.0014 -0.0003 0.6585 5 0.0001 -0.0002 0.0000 0.0281 6 -0.0009 0.0012 0.0004 -0.1328 7 0.0006 0.0019 -0.0012 -0.3159 8 -0.0001 0.0000 0.0000 0.0312 9 -0.0011 -0.0011 -0.0016 0.8910 10 -0.0006 0.0001 0.0020 -0.3609 11 -0.0096 0.0570 -0.0287 -4.4126 12 0.0532 -0.0157 -0.0169 -4.8690 13 -0.0520 0.0097 0.0176 5.8235 14 -0.0022 0.0046 0.0011 -0.8244 15 0.0033 -0.0474 0.0002 10.3328 16 0.0064 0.0260 0.0006 -7.7832 17 0.0002 0.0679 0.0158 -19.7976 18 -0.0070 -0.0682 -0.0334 25.5875 19 0.0097 0.0264 0.0019 -8.9618 20 -0.0078 -0.0190 -0.0033 7.0774 21 0.0038 0.0057 -0.0134 0.9355 22 0.0055 -0.0414 -0.0010 8.6996 23 -0.0060 0.0461 -0.0017 -9.0559 24 -0.0025 0.0106 0.0000 -1.9223 25 -0.0006 0.0005 0.0076 -1.7900 26 -0.0023 -0.0025 -0.0027 1.7802 27 -0.0017 -0.0029 0.0006 0.9455 28 -0.0031 0.0012 -0.0024 1.0243 29 -0.0021 -0.0004 -0.0002 0.6340 30 0.0012 -0.0010 -0.0008 0.1348 31 0.0003 0.0080 0.0131 -5.0438 32 0.0008 0.0063 -0.0045 -0.6120 33 0.0041 -0.0035 0.0064 -1.6616 34 -0.0082 0.0018 -0.0123 4.4021 35 -0.0003 -0.0323 -0.0007 7.8604 36 0.0044 0.0246 -0.0004 -6.7213 37 -0.0011 -0.0026 -0.0002 0.9022 38 0.0021 0.0052 -0.0028 -1.0897 39 0.0090 -0.0019 0.0042 -2.6628 40 -0.0212 0.0069 -0.0004 3.4810 41 -0.0011 0.0016 0.0000 -0.1048 42 -0.0017 0.0030 -0.0061 1.1359 43 0.0032 -0.0047 -0.0015 0.7079 44 0.0000 0.0002 0.0007 -0.2133 45 0.0107 0.0107 -0.0059 -3.6574 46 0.0025 -0.0024 -0.0060 1.3983 47 -0.0052 0.0011 -0.0038 1.8833 48 -0.0111 0.0022 0.0072 0.4062 49 -0.0011 0.0040 0.0121 -3.5550 50 -0.0115 -0.0027 0.0000 3.3449 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 -0.0001 0.0000 0.0000 0.0001 3 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 -0.0030 0.0000 0.0020 7 -0.0013 0.0000 -0.0002 0.0010 8 0.0000 -0.0007 0.0000 0.0004 9 -0.0001 -0.0003 0.0000 0.0003 10 -0.0045 0.0000 -0.0001 0.0031 11 0.0000 -0.0407 0.0000 0.0272 12 -0.0017 -0.0036 -0.0001 0.0036 13 -0.0218 -0.0002 -0.0022 0.0162 14 0.0000 -0.0100 0.0000 0.0067 15 0.0000 -0.0024 0.0000 0.0016 16 0.0000 -0.0177 0.0000 0.0118 17 -0.0019 -0.0322 0.0000 0.0228 18 -0.0150 -0.0033 -0.0008 0.0127 19 -0.0003 -0.0394 0.0000 0.0265 20 -0.0047 -0.0013 -0.0016 0.0050 21 0.0000 -0.0156 0.0000 0.0104 22 -0.0023 -0.0728 -0.0003 0.0503 23 -0.0286 -0.0048 -0.0013 0.0231 24 -0.0240 -0.0004 -0.0017 0.0174 25 0.0000 -0.0190 -0.0001 0.0127 26 -0.0006 -0.0015 -0.0002 0.0016 27 -0.0020 -0.0010 -0.0002 0.0021 28 -0.0183 -0.0003 -0.0003 0.0126 29 -0.0515 0.0000 -0.0033 0.0365 30 -0.0002 -0.0034 0.0000 0.0024 31 -0.0948 -0.0001 -0.0063 0.0675 32 0.0000 -0.0229 0.0000 0.0153 33 -0.0195 0.0000 -0.0117 0.0209 34 -0.0004 -0.0007 -0.0001 0.0008 35 -0.0043 -0.0244 0.0000 0.0192 36 -0.2193 -0.0003 -0.0009 0.1470 37 -0.0012 -0.0011 0.0000 0.0015 38 -0.0010 -0.0093 0.0000 0.0069 39 -0.0324 -0.0001 -0.0022 0.0232 40 -0.1340 -0.0003 -0.0007 0.0900 41 0.0000 -0.0115 0.0000 0.0077 42 -0.0001 -0.0323 0.0000 0.0216 43 -0.0001 -0.0011 0.0000 0.0008 44 0.0000 0.0000 0.0000 0.0001 45 -0.0066 -0.0003 -0.0005 0.0049 46 -0.0029 0.0000 -0.0001 0.0020 47 -0.0080 0.0000 -0.0011 0.0061 48 -0.0088 0.0000 -0.0001 0.0059 49 -0.0002 -0.0018 -0.0002 0.0014 50 -0.0025 -0.0032 0.0000 0.0038 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A 1.3858 eV 894.66 nm f=0.0000 115A ->121A 0.16194 112B ->121B 0.41544 112B ->124B 0.19486 115B ->118B 0.12553 115B ->120B 0.14008 115B ->121B -0.19354 115B ->123B -0.40302 117B ->120B -0.13371 117B ->121B 0.75427 117B ->123B 0.13853 117B ->124B 0.33021 117B ->128B -0.11762 This state for optimization and/or second-order correction. Total Energy, E(RPA) = -2641.29514595 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: ?Spin -A 1.4101 eV 879.27 nm f=0.0000 113A ->121A 0.20552 117A ->119A -0.14627 117A ->121A 0.23129 117A ->122A 0.10411 111B ->121B -0.13949 112B ->121B 0.12882 112B ->123B -0.27157 115B ->121B 0.74687 115B ->123B -0.12932 115B ->124B 0.32376 115B ->128B -0.11773 117B ->118B 0.20159 117B ->121B 0.22975 117B ->123B -0.46552 Excited State 3: ?Spin -A 1.5624 eV 793.56 nm f=0.0000 113A ->119A 0.11226 113A ->121A -0.43863 113A ->122A -0.20245 115A ->121A 0.13210 117A ->119A 0.29906 117A ->121A -0.51377 117A ->122A -0.22350 112B ->123B 0.22502 115B ->121B 0.53007 115B ->123B -0.11086 115B ->124B 0.22573 117B ->118B -0.26839 117B ->123B 0.38353 Excited State 4: ?Spin -A 1.6033 eV 773.30 nm f=0.0000 111A ->121A -0.19727 115A ->119A -0.24227 115A ->121A 0.70703 115A ->122A 0.29983 116A ->121A 0.10461 111B ->123B 0.11363 112B ->121B -0.16907 115B ->118B 0.21044 115B ->120B 0.18108 115B ->122B 0.10812 115B ->123B -0.57136 117B ->121B -0.31095 117B ->124B -0.13402 Excited State 5: ?Spin -A 1.8797 eV 659.58 nm f=0.0000 112A ->119A 0.16339 112A ->121A -0.62876 112A ->122A -0.27692 118A ->119A 0.24915 118A ->121A -0.21570 114B ->118B -0.15770 114B ->120B -0.18328 114B ->122B -0.12821 114B ->123B 0.67381 114B ->133B -0.11126 116B ->118B 0.25596 116B ->123B -0.30114 Excited State 6: ?Spin -A 2.0440 eV 606.57 nm f=0.0021 103A ->121A 0.12343 112A ->121A 0.15187 116A ->119A 0.16929 116A ->121A -0.49678 116A ->122A -0.18998 118A ->119A 0.55938 118A ->121A -0.34439 118A ->122A -0.15419 114B ->123B -0.21391 115B ->118B -0.17028 116B ->118B 0.27804 116B ->123B 0.12044 117B ->119B -0.14802 Excited State 7: ?Spin -A 2.0742 eV 597.74 nm f=0.0012 113A ->121A -0.20632 115A ->120A -0.15400 117A ->119A -0.56360 117A ->121A -0.27858 117A ->122A -0.10733 112B ->123B 0.10217 117B ->118B 0.79686 117B ->123B 0.21301 Excited State 8: ?Spin -A 2.2040 eV 562.54 nm f=0.0005 112A ->121A 0.15443 115A ->119A 0.15164 116A ->119A -0.30168 116A ->121A 0.32108 116A ->122A 0.14961 117A ->120A 0.19222 118A ->119A 0.46672 118A ->121A 0.39483 118A ->122A 0.15635 112B ->119B 0.10240 114B ->123B -0.11191 116B ->118B 0.58859 Excited State 9: ?Spin -A 2.4382 eV 508.51 nm f=0.0007 115A ->119A -0.10234 115A ->121A -0.22441 115A ->122A -0.12541 117A ->120A -0.13686 118A ->119A 0.27003 115B ->118B 0.88510 117B ->119B 0.13863 Excited State 10: ?Spin -A 2.4677 eV 502.43 nm f=0.0034 117A ->119A -0.26761 112B ->118B -0.16461 114B ->121B 0.72202 114B ->124B 0.30767 114B ->128B -0.11124 115B ->118B -0.11129 115B ->119B 0.22435 116B ->121B -0.38036 116B ->124B -0.14336 117B ->118B -0.10396 Excited State 11: ?Spin -A 2.6387 eV 469.86 nm f=0.0278 112A ->119A -0.14886 112A ->121A 0.34965 112A ->122A 0.15682 116A ->119A -0.10494 116A ->121A -0.29544 116A ->122A -0.10763 117A ->120A -0.10757 118A ->119A -0.44180 114B ->118B -0.25980 114B ->123B 0.24187 115B ->118B 0.15588 116B ->118B 0.51805 116B ->123B -0.12264 Excited State 12: ?Spin -A 2.7716 eV 447.34 nm f=0.0036 112A ->119A -0.11035 112A ->121A 0.33265 112A ->122A 0.13721 115A ->119A 0.22216 116A ->119A 0.53562 117A ->119A 0.12019 118A ->119A 0.22006 118A ->121A 0.21471 118A ->122A 0.11971 114B ->118B -0.20089 114B ->123B 0.34425 115B ->118B -0.10342 115B ->123B -0.18196 116B ->118B -0.24740 116B ->123B -0.16692 Excited State 13: ?Spin -A 2.7846 eV 445.24 nm f=0.0174 113A ->121A -0.12266 116A ->119A -0.13712 117A ->119A 0.46768 117A ->121A -0.24987 118A ->120A 0.12929 112B ->118B 0.23862 112B ->123B -0.12833 114B ->121B 0.24186 115B ->119B -0.14475 115B ->121B -0.11558 116B ->119B 0.18668 116B ->121B -0.15666 117B ->118B 0.37090 117B ->123B -0.31620 Excited State 14: ?Spin -A 2.8725 eV 431.62 nm f=0.0078 112A ->121A -0.17093 115A ->119A 0.60605 115A ->121A -0.11702 117A ->120A 0.18857 118A ->119A -0.18902 118A ->121A -0.16251 111B ->118B -0.14578 114B ->123B -0.17037 115B ->118B 0.11717 115B ->123B -0.33072 116B ->123B 0.10909 117B ->119B -0.47047 117B ->121B -0.10456 Excited State 15: ?Spin -A 2.9955 eV 413.90 nm f=0.0015 113A ->119A -0.24650 113A ->121A 0.10540 115A ->120A 0.13068 117A ->122A 0.21514 118A ->120A 0.45548 112B ->118B 0.25851 112B ->123B 0.14749 114B ->118B -0.10722 115B ->119B -0.20877 115B ->123B -0.12360 116B ->119B 0.50573 117B ->118B 0.11152 117B ->119B 0.17929 117B ->120B -0.27611 117B ->123B 0.25716 Excited State 16: ?Spin -A 3.0321 eV 408.91 nm f=0.0112 112A ->121A -0.17543 115A ->119A -0.10004 115A ->121A -0.24432 115A ->122A -0.14808 116A ->119A 0.27151 117A ->120A -0.25468 118A ->120A -0.21817 114B ->118B -0.27321 114B ->123B -0.22332 115B ->118B -0.17064 115B ->120B 0.14424 115B ->123B -0.33365 116B ->118B 0.22215 116B ->119B -0.19916 116B ->120B -0.11443 117B ->119B 0.37648 117B ->120B 0.10219 Excited State 17: ?Spin -A 3.1115 eV 398.48 nm f=0.0235 112A ->121A -0.16507 115A ->119A -0.26543 116A ->119A 0.60334 116A ->121A 0.17864 117A ->119A -0.12229 118A ->119A -0.13141 118A ->120A 0.21100 114B ->123B -0.14192 115B ->120B -0.11370 115B ->123B 0.17175 116B ->118B 0.23843 117B ->119B -0.39455 Excited State 18: ?Spin -A 3.1397 eV 394.89 nm f=0.0137 113A ->121A -0.14104 116A ->119A -0.17210 117A ->119A -0.38621 117A ->121A -0.29797 118A ->120A 0.52037 112B ->123B -0.14913 115B ->119B 0.23858 115B ->123B -0.10184 117B ->118B -0.26748 117B ->119B 0.14742 117B ->123B -0.33562 Excited State 19: ?Spin -A 3.2825 eV 377.72 nm f=0.0285 111A ->119A -0.10465 115A ->119A 0.59641 115A ->120A 0.12411 115A ->121A 0.35408 116A ->119A 0.19629 117A ->120A -0.35593 115B ->118B 0.10123 115B ->119B -0.13454 115B ->120B -0.11456 115B ->123B 0.23627 116B ->118B 0.16916 117B ->119B 0.29117 Excited State 20: ?Spin -A 3.3128 eV 374.26 nm f=0.0049 115A ->119A 0.14212 115A ->120A -0.48422 115A ->121A 0.10823 116A ->120A -0.12990 117A ->119A 0.25470 117A ->121A 0.11401 115B ->119B 0.73904 116B ->119B 0.29488 Excited State 21: ?Spin -A 3.4028 eV 364.36 nm f=0.0109 112A ->119A -0.17067 115A ->121A -0.12495 117A ->120A -0.21829 114B ->118B 0.83875 114B ->123B 0.18390 115B ->123B -0.20224 116B ->123B -0.12763 Excited State 22: ?Spin -A 3.5382 eV 350.42 nm f=0.0486 111A ->119A 0.18592 113A ->119A 0.12382 116A ->119A 0.12733 116A ->120A 0.14939 117A ->120A 0.50281 118A ->119A -0.11154 118A ->120A 0.14989 118A ->121A -0.14049 118A ->122A 0.13959 111B ->118B -0.28345 112B ->118B -0.11378 112B ->119B 0.31379 114B ->118B 0.17086 115B ->120B -0.10091 116B ->120B 0.29187 117B ->119B 0.47937 Excited State 23: ?Spin -A 3.5553 eV 348.73 nm f=0.0229 113A ->119A -0.47397 116A ->120A -0.40590 117A ->119A -0.12781 117A ->120A 0.13395 117A ->121A -0.13053 118A ->120A -0.37268 112B ->118B 0.54555 115B ->119B 0.15067 117B ->119B 0.12581 Excited State 24: ?Spin -A 3.6197 eV 342.53 nm f=0.0173 113A ->119A 0.18973 115A ->120A 0.16918 116A ->120A -0.48648 118A ->120A -0.28072 112B ->118B -0.44438 114B ->119B -0.10638 116B ->119B 0.54957 117B ->123B -0.18050 Excited State 25: ?Spin -A 3.8496 eV 322.07 nm f=0.0124 111A ->119A -0.34826 113A ->120A 0.28162 114A ->119A 0.24488 116A ->121A -0.15416 117A ->120A 0.55485 118A ->121A 0.24961 118A ->122A -0.35579 111B ->118B 0.26612 112B ->119B -0.17001 116B ->120B -0.29727 Excited State 26: ?Spin -A 3.9244 eV 315.93 nm f=0.0017 113A ->119A -0.12961 114A ->119A 0.86648 116A ->120A 0.22242 118A ->121A -0.10852 118A ->122A 0.11379 112B ->118B -0.10821 113B ->118B -0.22338 116B ->120B 0.10436 117B ->120B -0.10661 Excited State 27: ?Spin -A 3.9416 eV 314.55 nm f=0.0022 114A ->119A 0.21668 116A ->120A 0.10737 113B ->118B 0.95071 Excited State 28: ?Spin -A 3.9503 eV 313.86 nm f=0.0140 112A ->119A -0.11392 113A ->119A -0.45035 114A ->119A -0.33833 115A ->120A 0.17934 116A ->120A 0.58307 118A ->120A -0.24095 112B ->118B -0.16068 114B ->119B -0.26438 115B ->119B 0.13150 116B ->119B 0.24449 Excited State 29: ?Spin -A 4.0228 eV 308.20 nm f=0.0362 110A ->119A -0.14322 114A ->119A 0.11187 115A ->120A -0.15201 117A ->119A -0.11978 117A ->121A 0.13345 117A ->122A -0.32994 110B ->118B -0.11160 112B ->118B 0.20687 113B ->118B -0.13445 114B ->119B -0.47521 115B ->119B -0.22279 116B ->119B 0.20320 117B ->120B 0.57781 Excited State 30: ?Spin -A 4.0352 eV 307.26 nm f=0.0025 112A ->119A 0.81489 116A ->121A -0.30169 116A ->122A -0.12894 118A ->121A 0.39165 111B ->118B -0.13086 Excited State 31: ?Spin -A 4.1081 eV 301.80 nm f=0.0621 113A ->119A -0.39004 115A ->120A 0.40475 116A ->120A -0.19307 117A ->122A -0.10858 118A ->120A 0.15195 112B ->118B -0.33698 114B ->119B 0.32348 117B ->118B 0.10494 117B ->120B 0.50292 117B ->123B 0.16142 Excited State 32: ?Spin -A 4.1949 eV 295.56 nm f=0.0157 111A ->119A 0.43904 112A ->119A -0.36143 112A ->121A -0.23065 112A ->122A -0.10083 113A ->120A -0.15152 115A ->122A 0.11250 116A ->121A -0.21617 117A ->120A -0.10216 118A ->121A 0.39553 118A ->122A -0.22788 111B ->118B -0.36236 112B ->119B 0.10702 115B ->120B -0.13502 116B ->120B -0.33191 Excited State 33: ?Spin -A 4.2565 eV 291.28 nm f=0.0205 112A ->120A 0.10553 113A ->119A 0.24014 115A ->120A 0.54551 116A ->120A -0.10188 117A ->122A 0.12163 118A ->120A 0.10420 112B ->118B 0.14754 114B ->119B -0.53336 114B ->121B -0.11716 115B ->119B 0.31642 116B ->119B -0.19298 116B ->121B -0.14442 Excited State 34: ?Spin -A 4.2856 eV 289.30 nm f=0.0006 111A ->119A -0.15856 112A ->119A -0.23763 112A ->121A -0.28302 112A ->122A -0.11274 115A ->121A 0.11934 116A ->121A -0.34842 116A ->122A -0.16731 118A ->121A 0.33983 118A ->122A 0.44151 111B ->118B 0.21218 115B ->120B 0.36600 115B ->123B 0.11629 116B ->120B 0.32311 Excited State 35: ?Spin -A 4.3670 eV 283.91 nm f=0.0216 109A ->119A 0.10248 111A ->119A 0.16096 113A ->120A 0.11591 114A ->123A -0.14027 115A ->122A -0.17260 116A ->121A 0.18934 116A ->122A -0.10318 118A ->122A -0.34033 111B ->118B -0.24801 112B ->119B -0.15239 113B ->122B 0.14485 115B ->120B 0.69245 115B ->123B 0.21282 Excited State 36: ?Spin -A 4.3731 eV 283.52 nm f=0.1466 112A ->120A -0.15701 113A ->119A 0.30544 115A ->120A 0.29966 116A ->120A 0.21129 117A ->121A 0.23788 117A ->122A -0.26118 118A ->120A -0.10968 112B ->118B 0.23579 114B ->119B 0.44932 114B ->121B -0.12214 115B ->119B 0.14278 115B ->120B 0.14354 116B ->119B 0.26520 116B ->121B -0.26175 Excited State 37: ?Spin -A 4.4107 eV 281.10 nm f=0.0017 114A ->123A 0.67959 114A ->126A 0.16317 115A ->123A 0.20818 113B ->120B -0.11977 113B ->122B -0.67480 113B ->123B -0.13379 113B ->126B -0.14625 115B ->120B 0.13033 115B ->122B -0.22470 Excited State 38: ?Spin -A 4.4939 eV 275.89 nm f=0.0071 111A ->119A 0.10848 113A ->120A -0.14132 116A ->121A 0.17993 116A ->122A -0.31905 118A ->121A 0.18021 118A ->122A -0.52574 111B ->118B 0.35344 112B ->119B 0.13639 115B ->120B -0.17061 116B ->120B 0.54274 Excited State 39: ?Spin -A 4.5157 eV 274.56 nm f=0.0246 113A ->119A 0.22180 115A ->120A 0.14838 117A ->122A 0.14037 112B ->118B 0.10775 114B ->119B 0.11316 114B ->121B 0.36015 114B ->124B 0.10765 115B ->119B 0.11186 116B ->121B 0.78279 117B ->120B 0.13359 Excited State 40: ?Spin -A 4.5752 eV 270.99 nm f=0.0962 112A ->120A -0.18798 113A ->121A 0.10067 115A ->120A -0.10612 116A ->120A 0.11807 117A ->121A -0.32345 117A ->122A 0.55136 118A ->120A -0.13033 110B ->118B 0.20318 111B ->119B -0.10255 112B ->120B 0.12953 114B ->119B 0.10168 114B ->121B -0.11701 116B ->121B -0.25366 117B ->120B 0.43801 117B ->123B 0.14445 Excited State 41: ?Spin -A 4.6069 eV 269.13 nm f=0.0085 111A ->119A -0.14277 113A ->120A -0.30018 111B ->118B 0.23709 111B ->120B -0.10822 112B ->119B 0.73269 115B ->120B 0.28084 116B ->120B -0.33754 117B ->119B -0.10454 Excited State 42: ?Spin -A 4.6949 eV 264.08 nm f=0.0209 111A ->119A 0.62657 113A ->120A 0.36695 115A ->122A -0.11681 116A ->121A -0.16609 116A ->122A 0.37480 111B ->118B 0.44877 112B ->119B 0.12667 Excited State 43: ?Spin -A 4.7747 eV 259.67 nm f=0.0018 107A ->119A -0.10292 108A ->119A 0.13112 109A ->119A -0.21506 110A ->119A -0.12131 110A ->120A 0.17684 113A ->120A -0.17270 114A ->120A 0.15462 115A ->121A -0.17796 115A ->122A 0.39120 116A ->121A -0.12825 116A ->122A 0.31611 118A ->122A -0.14522 107B ->118B 0.12486 108B ->118B -0.15611 109B ->118B 0.20038 110B ->118B -0.17097 110B ->119B 0.18840 111B ->118B -0.14946 111B ->120B -0.12622 113B ->119B -0.15222 114B ->123B -0.15154 115B ->120B 0.24528 116B ->120B 0.19707 116B ->123B -0.21207 117B ->130B -0.11139 Excited State 44: ?Spin -A 4.8463 eV 255.83 nm f=0.0001 110A ->119A -0.20055 112A ->120A -0.19028 113A ->121A -0.14310 114A ->120A 0.15557 116A ->123A 0.27682 117A ->122A 0.23842 118A ->123A 0.77561 109B ->118B -0.10503 110B ->118B -0.15428 Excited State 45: ?Spin -A 4.8561 eV 255.32 nm f=0.0049 110A ->119A 0.32842 111A ->120A 0.10804 112A ->120A 0.37589 114A ->120A -0.35263 115A ->122A 0.13224 116A ->122A 0.13208 116A ->123A 0.13593 117A ->121A 0.13261 117A ->122A -0.20074 118A ->123A 0.43873 109B ->118B 0.15696 110B ->118B 0.25879 111B ->119B -0.14762 113B ->119B 0.16075 Excited State 46: ?Spin -A 4.8787 eV 254.13 nm f=0.0025 110A ->119A 0.12319 112A ->120A -0.38309 113A ->120A 0.16891 113A ->121A 0.56577 113A ->122A 0.15513 114A ->120A 0.14178 115A ->122A 0.12183 116A ->122A -0.11028 117A ->121A -0.31830 117A ->122A -0.41078 118A ->123A 0.19276 Excited State 47: ?Spin -A 4.9010 eV 252.98 nm f=0.0061 110A ->119A 0.14728 112A ->120A 0.38818 114A ->120A 0.86415 110B ->118B 0.13147 113B ->119B 0.10054 Excited State 48: ?Spin -A 4.9143 eV 252.29 nm f=0.0063 112A ->120A -0.30561 113A ->120A -0.36640 115A ->122A -0.13614 116A ->122A 0.31594 113B ->119B 0.69038 116B ->123B -0.20419 Excited State 49: ?Spin -A 4.9311 eV 251.43 nm f=0.0017 110A ->119A -0.13819 113A ->120A 0.38438 115A ->121A -0.11875 115A ->122A 0.28168 116A ->122A -0.31386 110B ->118B -0.15612 112B ->119B 0.16818 112B ->121B -0.10328 113B ->119B 0.64325 117B ->121B 0.11302 117B ->124B -0.11025 Excited State 50: ?Spin -A 4.9684 eV 249.54 nm f=0.0043 110A ->119A -0.13739 112A ->120A 0.17967 113A ->120A -0.10268 113A ->121A 0.16195 116A ->122A 0.32172 117A ->121A -0.13847 110B ->118B -0.10750 114B ->120B -0.37131 114B ->123B 0.21910 116B ->122B -0.15355 116B ->123B 0.67376 117B ->122B -0.10310 Leave Link 914 at Mon Sep 15 21:01:32 2008, MaxMem= 939524096 cpu: 1119948.0 (Enter /share/apps//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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -277.57057 -32.89061 -28.55071 -28.54965 -28.54451 Alpha occ. eigenvalues -- -19.21806 -14.47581 -14.42952 -14.42933 -14.41920 Alpha occ. eigenvalues -- -14.41808 -14.41309 -10.33240 -10.32581 -10.32559 Alpha occ. eigenvalues -- -10.32235 -10.32138 -10.31953 -10.31866 -10.30506 Alpha occ. eigenvalues -- -10.30480 -10.30193 -10.28702 -10.28037 -10.27980 Alpha occ. eigenvalues -- -10.27975 -10.27955 -10.27646 -10.27548 -10.27028 Alpha occ. eigenvalues -- -10.26920 -10.26401 -10.26296 -10.26258 -3.81380 Alpha occ. eigenvalues -- -2.49852 -2.49832 -2.49678 -1.12750 -1.11308 Alpha occ. eigenvalues -- -1.07304 -1.06066 -1.05931 -1.04092 -0.98431 Alpha occ. eigenvalues -- -0.91792 -0.88640 -0.88262 -0.87853 -0.87537 Alpha occ. eigenvalues -- -0.86726 -0.86016 -0.85360 -0.81975 -0.81100 Alpha occ. eigenvalues -- -0.75173 -0.74454 -0.72720 -0.72337 -0.70142 Alpha occ. eigenvalues -- -0.69649 -0.69566 -0.67452 -0.67141 -0.65562 Alpha occ. eigenvalues -- -0.65475 -0.63862 -0.63277 -0.61408 -0.60869 Alpha occ. eigenvalues -- -0.59880 -0.59744 -0.58440 -0.58183 -0.57845 Alpha occ. eigenvalues -- -0.56304 -0.56109 -0.55385 -0.54472 -0.54277 Alpha occ. eigenvalues -- -0.52880 -0.52316 -0.52167 -0.52138 -0.51008 Alpha occ. eigenvalues -- -0.50351 -0.49465 -0.49137 -0.49000 -0.48693 Alpha occ. eigenvalues -- -0.48420 -0.48346 -0.48078 -0.47889 -0.47471 Alpha occ. eigenvalues -- -0.47289 -0.46572 -0.45897 -0.45616 -0.45482 Alpha occ. eigenvalues -- -0.45064 -0.45001 -0.44366 -0.43015 -0.41983 Alpha occ. eigenvalues -- -0.41930 -0.41545 -0.41048 -0.39557 -0.39394 Alpha occ. eigenvalues -- -0.37118 -0.36205 -0.35440 -0.34088 -0.32370 Alpha occ. eigenvalues -- -0.31852 -0.30751 -0.29676 Alpha virt. eigenvalues -- -0.17396 -0.13853 -0.11577 -0.10244 -0.08541 Alpha virt. eigenvalues -- -0.07923 -0.06310 -0.05446 -0.05288 -0.04802 Alpha virt. eigenvalues -- -0.04601 -0.04184 -0.04151 -0.03723 -0.03189 Alpha virt. eigenvalues -- -0.02766 -0.02321 -0.01374 -0.01319 -0.00475 Alpha virt. eigenvalues -- -0.00389 0.00041 0.00564 0.01028 0.01107 Alpha virt. eigenvalues -- 0.01508 0.02459 0.02929 0.02997 0.03611 Alpha virt. eigenvalues -- 0.04457 0.04864 0.05377 0.05924 0.06236 Alpha virt. eigenvalues -- 0.07035 0.07141 0.07462 0.07546 0.08126 Alpha virt. eigenvalues -- 0.08766 0.08778 0.09240 0.09914 0.10514 Alpha virt. eigenvalues -- 0.10912 0.11684 0.12109 0.13333 0.13949 Alpha virt. eigenvalues -- 0.14909 0.15108 0.16016 0.16746 0.17687 Alpha virt. eigenvalues -- 0.18001 0.18396 0.19875 0.20248 0.20941 Alpha virt. eigenvalues -- 0.21787 0.22397 0.22590 0.22636 0.23506 Alpha virt. eigenvalues -- 0.23536 0.24201 0.24455 0.24766 0.25093 Alpha virt. eigenvalues -- 0.25685 0.26330 0.26602 0.26713 0.26921 Alpha virt. eigenvalues -- 0.27764 0.28417 0.28775 0.29063 0.29656 Alpha virt. eigenvalues -- 0.29883 0.30104 0.30326 0.30699 0.31425 Alpha virt. eigenvalues -- 0.31764 0.31991 0.32495 0.33136 0.33841 Alpha virt. eigenvalues -- 0.34080 0.34902 0.35136 0.35450 0.36634 Alpha virt. eigenvalues -- 0.37441 0.37628 0.37744 0.38767 0.38927 Alpha virt. eigenvalues -- 0.39290 0.39501 0.39961 0.40557 0.41296 Alpha virt. eigenvalues -- 0.41490 0.41933 0.42666 0.42766 0.43046 Alpha virt. eigenvalues -- 0.43616 0.44578 0.44857 0.45293 0.46411 Alpha virt. eigenvalues -- 0.46652 0.46795 0.47058 0.47109 0.47863 Alpha virt. eigenvalues -- 0.47922 0.48281 0.48512 0.48811 0.49265 Alpha virt. eigenvalues -- 0.49451 0.49627 0.49935 0.50468 0.50663 Alpha virt. eigenvalues -- 0.50768 0.51010 0.51421 0.51659 0.52072 Alpha virt. eigenvalues -- 0.52116 0.52441 0.52840 0.53109 0.53431 Alpha virt. eigenvalues -- 0.54171 0.54242 0.54752 0.55192 0.55405 Alpha virt. eigenvalues -- 0.55495 0.56079 0.56799 0.57086 0.57476 Alpha virt. eigenvalues -- 0.58136 0.58819 0.60207 0.60345 0.61163 Alpha virt. eigenvalues -- 0.61891 0.62633 0.63323 0.64421 0.66052 Alpha virt. eigenvalues -- 0.66402 0.66992 0.67757 0.68723 0.69013 Alpha virt. eigenvalues -- 0.69582 0.70221 0.70987 0.71871 0.72576 Alpha virt. eigenvalues -- 0.72726 0.74223 0.74666 0.74912 0.76327 Alpha virt. eigenvalues -- 0.76886 0.78302 0.78977 0.79416 0.79950 Alpha virt. eigenvalues -- 0.80616 0.81390 0.81854 0.82226 0.82753 Alpha virt. eigenvalues -- 0.83590 0.84518 0.86701 0.87580 0.88707 Alpha virt. eigenvalues -- 0.90065 0.90212 0.90596 0.90741 0.92136 Alpha virt. eigenvalues -- 0.92930 0.93835 0.95264 0.96540 0.97447 Alpha virt. eigenvalues -- 0.99556 0.99928 1.01757 1.01895 1.03231 Alpha virt. eigenvalues -- 1.03418 1.05243 1.05626 1.06078 1.06585 Alpha virt. eigenvalues -- 1.07585 1.08336 1.08604 1.08885 1.10590 Alpha virt. eigenvalues -- 1.10802 1.11589 1.12320 1.13816 1.14335 Alpha virt. eigenvalues -- 1.14643 1.15425 1.15755 1.16023 1.16886 Alpha virt. eigenvalues -- 1.18041 1.18203 1.18648 1.20086 1.20624 Alpha virt. eigenvalues -- 1.21492 1.22024 1.22716 1.23689 1.25018 Alpha virt. eigenvalues -- 1.25556 1.25803 1.26347 1.27613 1.28031 Alpha virt. eigenvalues -- 1.28483 1.29511 1.30358 1.31073 1.32533 Alpha virt. eigenvalues -- 1.32810 1.34133 1.34318 1.34703 1.35037 Alpha virt. eigenvalues -- 1.35347 1.36246 1.36875 1.37850 1.38499 Alpha virt. eigenvalues -- 1.38856 1.39512 1.40124 1.40735 1.40814 Alpha virt. eigenvalues -- 1.41129 1.41814 1.42869 1.43313 1.44042 Alpha virt. eigenvalues -- 1.44692 1.45051 1.46130 1.46874 1.47372 Alpha virt. eigenvalues -- 1.47758 1.47967 1.48221 1.48754 1.49451 Alpha virt. eigenvalues -- 1.49924 1.50581 1.50923 1.51326 1.51964 Alpha virt. eigenvalues -- 1.53261 1.53872 1.54287 1.54993 1.55553 Alpha virt. eigenvalues -- 1.55922 1.56328 1.56941 1.57338 1.57737 Alpha virt. eigenvalues -- 1.58228 1.58677 1.59248 1.59610 1.60182 Alpha virt. eigenvalues -- 1.60771 1.61013 1.61614 1.62045 1.62380 Alpha virt. eigenvalues -- 1.63293 1.63919 1.64441 1.65633 1.65796 Alpha virt. eigenvalues -- 1.66207 1.66757 1.67155 1.67815 1.68149 Alpha virt. eigenvalues -- 1.68622 1.68770 1.69204 1.69538 1.69879 Alpha virt. eigenvalues -- 1.70923 1.71617 1.72634 1.73448 1.74361 Alpha virt. eigenvalues -- 1.74671 1.75038 1.75411 1.75845 1.76817 Alpha virt. eigenvalues -- 1.77788 1.78586 1.79196 1.80173 1.81365 Alpha virt. eigenvalues -- 1.81832 1.82408 1.83960 1.84528 1.85515 Alpha virt. eigenvalues -- 1.85741 1.86309 1.87345 1.88068 1.90625 Alpha virt. eigenvalues -- 1.90892 1.91057 1.92563 1.93099 1.93790 Alpha virt. eigenvalues -- 1.94200 1.95095 1.96716 1.97133 1.97244 Alpha virt. eigenvalues -- 1.98054 1.98422 2.00041 2.00842 2.01591 Alpha virt. eigenvalues -- 2.02861 2.03098 2.03798 2.03965 2.04475 Alpha virt. eigenvalues -- 2.05611 2.05966 2.06801 2.07688 2.08880 Alpha virt. eigenvalues -- 2.09395 2.11019 2.11534 2.11780 2.12068 Alpha virt. eigenvalues -- 2.12774 2.13814 2.14656 2.14972 2.15697 Alpha virt. eigenvalues -- 2.16163 2.16745 2.17108 2.21044 2.22342 Alpha virt. eigenvalues -- 2.23031 2.23928 2.24153 2.24193 2.25481 Alpha virt. eigenvalues -- 2.26213 2.26834 2.26868 2.27971 2.28569 Alpha virt. eigenvalues -- 2.30048 2.30918 2.32216 2.32561 2.33800 Alpha virt. eigenvalues -- 2.35400 2.35787 2.36269 2.37635 2.38351 Alpha virt. eigenvalues -- 2.38954 2.39421 2.40621 2.40947 2.41142 Alpha virt. eigenvalues -- 2.43378 2.44310 2.45258 2.45500 2.46203 Alpha virt. eigenvalues -- 2.46396 2.46755 2.47901 2.47994 2.48459 Alpha virt. eigenvalues -- 2.49411 2.50006 2.50484 2.50655 2.51221 Alpha virt. eigenvalues -- 2.51399 2.51855 2.52174 2.52435 2.53747 Alpha virt. eigenvalues -- 2.53916 2.54450 2.55412 2.56133 2.56832 Alpha virt. eigenvalues -- 2.57120 2.57803 2.58020 2.58406 2.59239 Alpha virt. eigenvalues -- 2.59692 2.60710 2.60795 2.61547 2.62279 Alpha virt. eigenvalues -- 2.62837 2.63203 2.63833 2.64666 2.65663 Alpha virt. eigenvalues -- 2.66462 2.67820 2.68679 2.69133 2.69731 Alpha virt. eigenvalues -- 2.70264 2.70735 2.71870 2.72449 2.72662 Alpha virt. eigenvalues -- 2.73738 2.75179 2.75348 2.75719 2.76435 Alpha virt. eigenvalues -- 2.77030 2.77914 2.79208 2.80387 2.81204 Alpha virt. eigenvalues -- 2.81931 2.82691 2.83410 2.83831 2.84884 Alpha virt. eigenvalues -- 2.85834 2.86804 2.86985 2.89163 2.90797 Alpha virt. eigenvalues -- 2.91448 2.93479 2.93660 2.95623 2.98783 Alpha virt. eigenvalues -- 2.99972 3.02792 3.04652 3.05359 3.06217 Alpha virt. eigenvalues -- 3.07251 3.09701 3.10581 3.10874 3.11227 Alpha virt. eigenvalues -- 3.11338 3.13166 3.13391 3.14937 3.16957 Alpha virt. eigenvalues -- 3.17888 3.18782 3.19997 3.21486 3.22506 Alpha virt. eigenvalues -- 3.22991 3.25546 3.26521 3.27811 3.28953 Alpha virt. eigenvalues -- 3.36790 3.39295 3.40813 3.41318 3.43225 Alpha virt. eigenvalues -- 3.44367 3.46451 3.49043 3.51473 3.51830 Alpha virt. eigenvalues -- 3.52737 3.53197 3.58311 3.59164 3.60914 Alpha virt. eigenvalues -- 3.64867 3.65669 3.65864 3.69488 3.73103 Alpha virt. eigenvalues -- 3.75107 3.75884 3.76413 3.77159 3.77406 Alpha virt. eigenvalues -- 3.80650 3.81269 3.82002 3.82724 3.83024 Alpha virt. eigenvalues -- 3.84379 3.85975 3.86716 3.89078 3.92385 Alpha virt. eigenvalues -- 3.97024 4.00322 4.04951 4.06417 4.09274 Alpha virt. eigenvalues -- 4.12824 4.15641 4.15842 4.16677 4.19373 Alpha virt. eigenvalues -- 4.20669 4.30645 4.32088 4.32402 4.39075 Alpha virt. eigenvalues -- 4.45216 4.46629 4.52370 4.57677 4.64640 Alpha virt. eigenvalues -- 4.74690 4.79433 4.80010 4.98694 5.00696 Alpha virt. eigenvalues -- 5.13475 5.15050 5.25451 5.51265 6.13268 Alpha virt. eigenvalues -- 6.16918 6.31513 6.47476 6.82562 8.01879 Alpha virt. eigenvalues -- 8.33368 8.35031 23.60282 23.62694 23.64567 Alpha virt. eigenvalues -- 23.65067 23.66349 23.75147 23.75195 23.77101 Alpha virt. eigenvalues -- 23.77272 23.77508 23.77697 23.78266 23.78651 Alpha virt. eigenvalues -- 23.79896 23.80740 23.82617 23.83947 23.84886 Alpha virt. eigenvalues -- 24.03358 24.04958 24.05499 24.06466 27.91928 Alpha virt. eigenvalues -- 33.74358 33.98642 34.00114 35.39087 35.51757 Alpha virt. eigenvalues -- 35.52045 35.53950 35.56614 35.57857 49.74899 Alpha virt. eigenvalues -- 153.60497 804.34578 Beta occ. eigenvalues -- -277.57050 -32.86755 -28.53750 -28.53728 -28.51383 Beta occ. eigenvalues -- -19.21753 -14.47576 -14.42962 -14.42943 -14.41926 Beta occ. eigenvalues -- -14.41812 -14.41106 -10.33244 -10.32607 -10.32585 Beta occ. eigenvalues -- -10.32252 -10.32155 -10.31973 -10.31886 -10.30509 Beta occ. eigenvalues -- -10.30483 -10.30188 -10.28704 -10.28037 -10.27980 Beta occ. eigenvalues -- -10.27975 -10.27955 -10.27647 -10.27548 -10.27028 Beta occ. eigenvalues -- -10.26920 -10.26390 -10.26285 -10.26247 -3.76214 Beta occ. eigenvalues -- -2.45955 -2.45836 -2.41147 -1.12679 -1.11227 Beta occ. eigenvalues -- -1.07317 -1.06086 -1.05941 -1.04100 -0.98280 Beta occ. eigenvalues -- -0.91812 -0.88656 -0.88272 -0.87861 -0.87544 Beta occ. eigenvalues -- -0.86730 -0.86018 -0.85334 -0.81972 -0.81129 Beta occ. eigenvalues -- -0.75180 -0.74460 -0.72630 -0.72340 -0.70079 Beta occ. eigenvalues -- -0.69670 -0.69582 -0.67464 -0.67108 -0.65570 Beta occ. eigenvalues -- -0.65445 -0.63792 -0.63238 -0.61414 -0.60897 Beta occ. eigenvalues -- -0.59899 -0.59716 -0.58415 -0.58204 -0.57859 Beta occ. eigenvalues -- -0.56296 -0.56113 -0.55269 -0.54450 -0.54243 Beta occ. eigenvalues -- -0.52882 -0.52302 -0.52151 -0.52100 -0.51019 Beta occ. eigenvalues -- -0.50276 -0.49460 -0.49135 -0.48906 -0.48670 Beta occ. eigenvalues -- -0.48407 -0.48303 -0.48048 -0.47503 -0.47401 Beta occ. eigenvalues -- -0.47184 -0.46466 -0.45889 -0.45623 -0.45474 Beta occ. eigenvalues -- -0.45063 -0.44979 -0.42611 -0.41970 -0.41937 Beta occ. eigenvalues -- -0.41752 -0.41343 -0.40955 -0.39461 -0.39388 Beta occ. eigenvalues -- -0.36881 -0.34417 -0.34078 -0.33701 -0.30553 Beta occ. eigenvalues -- -0.30125 -0.29647 Beta virt. eigenvalues -- -0.17334 -0.13763 -0.10708 -0.10458 -0.08522 Beta virt. eigenvalues -- -0.08315 -0.07215 -0.06295 -0.05397 -0.05274 Beta virt. eigenvalues -- -0.04642 -0.04562 -0.04193 -0.04153 -0.03710 Beta virt. eigenvalues -- -0.03118 -0.02763 -0.02278 -0.01363 -0.01318 Beta virt. eigenvalues -- -0.00458 -0.00373 0.00044 0.00569 0.01035 Beta virt. eigenvalues -- 0.01116 0.01515 0.02459 0.02937 0.03020 Beta virt. eigenvalues -- 0.03608 0.04458 0.04862 0.05381 0.05923 Beta virt. eigenvalues -- 0.06314 0.07128 0.07132 0.07456 0.07555 Beta virt. eigenvalues -- 0.08152 0.08753 0.08767 0.09243 0.09911 Beta virt. eigenvalues -- 0.10563 0.10949 0.11707 0.12100 0.13333 Beta virt. eigenvalues -- 0.13970 0.14911 0.15224 0.16113 0.16763 Beta virt. eigenvalues -- 0.17702 0.18051 0.18599 0.19863 0.20251 Beta virt. eigenvalues -- 0.21167 0.21820 0.22501 0.22618 0.22662 Beta virt. eigenvalues -- 0.23523 0.23590 0.24208 0.24453 0.24779 Beta virt. eigenvalues -- 0.25101 0.25693 0.26327 0.26683 0.26817 Beta virt. eigenvalues -- 0.27099 0.27763 0.28457 0.28798 0.29133 Beta virt. eigenvalues -- 0.29687 0.29865 0.30172 0.30350 0.30725 Beta virt. eigenvalues -- 0.31429 0.31861 0.32028 0.32560 0.33142 Beta virt. eigenvalues -- 0.33845 0.34099 0.34930 0.35143 0.35516 Beta virt. eigenvalues -- 0.36671 0.37435 0.37714 0.37771 0.38783 Beta virt. eigenvalues -- 0.38955 0.39331 0.39502 0.40003 0.40642 Beta virt. eigenvalues -- 0.41284 0.41495 0.41920 0.42649 0.42786 Beta virt. eigenvalues -- 0.43111 0.43634 0.44583 0.44866 0.45309 Beta virt. eigenvalues -- 0.46402 0.46651 0.46809 0.47054 0.47108 Beta virt. eigenvalues -- 0.47865 0.47923 0.48277 0.48509 0.48818 Beta virt. eigenvalues -- 0.49283 0.49454 0.49630 0.49931 0.50525 Beta virt. eigenvalues -- 0.50681 0.50769 0.51010 0.51438 0.51694 Beta virt. eigenvalues -- 0.52087 0.52127 0.52463 0.52878 0.53112 Beta virt. eigenvalues -- 0.53435 0.54174 0.54244 0.54782 0.55198 Beta virt. eigenvalues -- 0.55410 0.55501 0.56085 0.56799 0.57107 Beta virt. eigenvalues -- 0.57492 0.58179 0.58837 0.60206 0.60399 Beta virt. eigenvalues -- 0.61182 0.61996 0.62677 0.63425 0.64454 Beta virt. eigenvalues -- 0.66062 0.66438 0.67051 0.67791 0.68783 Beta virt. eigenvalues -- 0.69029 0.69677 0.70247 0.71014 0.71890 Beta virt. eigenvalues -- 0.72571 0.72726 0.74305 0.74673 0.74910 Beta virt. eigenvalues -- 0.76373 0.76954 0.78311 0.78999 0.79472 Beta virt. eigenvalues -- 0.79983 0.80652 0.81420 0.81939 0.82237 Beta virt. eigenvalues -- 0.82814 0.83614 0.84586 0.86764 0.87583 Beta virt. eigenvalues -- 0.88755 0.90097 0.90225 0.90669 0.90847 Beta virt. eigenvalues -- 0.92204 0.93062 0.93840 0.95384 0.96625 Beta virt. eigenvalues -- 0.97452 0.99652 0.99972 1.01771 1.01928 Beta virt. eigenvalues -- 1.03327 1.03501 1.05254 1.05626 1.06122 Beta virt. eigenvalues -- 1.06865 1.07600 1.08398 1.08715 1.08945 Beta virt. eigenvalues -- 1.10688 1.10878 1.11596 1.12321 1.13828 Beta virt. eigenvalues -- 1.14360 1.14667 1.15493 1.15848 1.16144 Beta virt. eigenvalues -- 1.16939 1.18121 1.18280 1.18647 1.20164 Beta virt. eigenvalues -- 1.20645 1.21633 1.22041 1.22759 1.23756 Beta virt. eigenvalues -- 1.25167 1.25717 1.26049 1.26511 1.27938 Beta virt. eigenvalues -- 1.28140 1.28716 1.29585 1.30376 1.31139 Beta virt. eigenvalues -- 1.32729 1.32847 1.34204 1.34400 1.34732 Beta virt. eigenvalues -- 1.35041 1.35347 1.36246 1.36897 1.37887 Beta virt. eigenvalues -- 1.38522 1.38875 1.39535 1.40172 1.40751 Beta virt. eigenvalues -- 1.40815 1.41219 1.42356 1.42925 1.43354 Beta virt. eigenvalues -- 1.44064 1.44923 1.45073 1.46359 1.46937 Beta virt. eigenvalues -- 1.47450 1.47817 1.48070 1.48240 1.48839 Beta virt. eigenvalues -- 1.49460 1.49961 1.50643 1.51257 1.51366 Beta virt. eigenvalues -- 1.52119 1.53399 1.53946 1.54416 1.55021 Beta virt. eigenvalues -- 1.55583 1.55940 1.56362 1.56942 1.57390 Beta virt. eigenvalues -- 1.57749 1.58244 1.58721 1.59313 1.59722 Beta virt. eigenvalues -- 1.60232 1.60818 1.61022 1.61676 1.62079 Beta virt. eigenvalues -- 1.62398 1.63326 1.64196 1.64471 1.65682 Beta virt. eigenvalues -- 1.65812 1.66226 1.66800 1.67204 1.67860 Beta virt. eigenvalues -- 1.68200 1.68775 1.68812 1.69213 1.69554 Beta virt. eigenvalues -- 1.69884 1.70951 1.71694 1.72901 1.73509 Beta virt. eigenvalues -- 1.74502 1.74878 1.75194 1.75461 1.75923 Beta virt. eigenvalues -- 1.76848 1.77825 1.78632 1.79452 1.80175 Beta virt. eigenvalues -- 1.81414 1.81889 1.82465 1.83981 1.84737 Beta virt. eigenvalues -- 1.85516 1.85745 1.86333 1.87331 1.88063 Beta virt. eigenvalues -- 1.90680 1.90917 1.91125 1.92595 1.93202 Beta virt. eigenvalues -- 1.93824 1.94269 1.95101 1.96748 1.97160 Beta virt. eigenvalues -- 1.97349 1.98085 1.98479 2.00114 2.00916 Beta virt. eigenvalues -- 2.01666 2.02936 2.03213 2.03884 2.04050 Beta virt. eigenvalues -- 2.04518 2.05731 2.06134 2.07031 2.07851 Beta virt. eigenvalues -- 2.08949 2.09496 2.11065 2.11559 2.11812 Beta virt. eigenvalues -- 2.12101 2.12817 2.13830 2.14820 2.15152 Beta virt. eigenvalues -- 2.15741 2.16242 2.16767 2.17140 2.21093 Beta virt. eigenvalues -- 2.22367 2.23047 2.23959 2.24161 2.24280 Beta virt. eigenvalues -- 2.25484 2.26390 2.26844 2.26887 2.28021 Beta virt. eigenvalues -- 2.28634 2.30107 2.30988 2.32273 2.32583 Beta virt. eigenvalues -- 2.33851 2.35424 2.35833 2.36291 2.37665 Beta virt. eigenvalues -- 2.38358 2.38987 2.39467 2.40642 2.40984 Beta virt. eigenvalues -- 2.41168 2.43383 2.44320 2.45266 2.45524 Beta virt. eigenvalues -- 2.46299 2.46443 2.46795 2.47905 2.48003 Beta virt. eigenvalues -- 2.48467 2.49421 2.50030 2.50504 2.50706 Beta virt. eigenvalues -- 2.51241 2.51417 2.51871 2.52178 2.52551 Beta virt. eigenvalues -- 2.53758 2.53932 2.54468 2.55452 2.56153 Beta virt. eigenvalues -- 2.56837 2.57115 2.57834 2.58055 2.58546 Beta virt. eigenvalues -- 2.59295 2.59738 2.60740 2.60803 2.61631 Beta virt. eigenvalues -- 2.62347 2.62885 2.63251 2.63851 2.64707 Beta virt. eigenvalues -- 2.65754 2.66551 2.67865 2.68707 2.69129 Beta virt. eigenvalues -- 2.69740 2.70318 2.70773 2.71886 2.72470 Beta virt. eigenvalues -- 2.72682 2.73773 2.75227 2.75409 2.75737 Beta virt. eigenvalues -- 2.76492 2.77052 2.77920 2.79254 2.80421 Beta virt. eigenvalues -- 2.81211 2.81951 2.82711 2.83441 2.83886 Beta virt. eigenvalues -- 2.84852 2.85877 2.86807 2.86988 2.89155 Beta virt. eigenvalues -- 2.90783 2.91591 2.93516 2.93702 2.95631 Beta virt. eigenvalues -- 2.98855 3.00102 3.02997 3.04746 3.05522 Beta virt. eigenvalues -- 3.06526 3.07422 3.09944 3.10671 3.10976 Beta virt. eigenvalues -- 3.11375 3.11650 3.13329 3.13584 3.15430 Beta virt. eigenvalues -- 3.17709 3.19851 3.20290 3.22163 3.22401 Beta virt. eigenvalues -- 3.23377 3.24648 3.26138 3.27125 3.28082 Beta virt. eigenvalues -- 3.29099 3.36919 3.40522 3.40868 3.41436 Beta virt. eigenvalues -- 3.43222 3.44649 3.47090 3.49170 3.51749 Beta virt. eigenvalues -- 3.51942 3.52793 3.53235 3.58319 3.59166 Beta virt. eigenvalues -- 3.61010 3.64938 3.65734 3.65970 3.69614 Beta virt. eigenvalues -- 3.73216 3.75157 3.76164 3.76466 3.77172 Beta virt. eigenvalues -- 3.77429 3.80741 3.81289 3.82510 3.82837 Beta virt. eigenvalues -- 3.83328 3.84449 3.86020 3.86808 3.90450 Beta virt. eigenvalues -- 3.92780 3.97103 4.00380 4.05119 4.06467 Beta virt. eigenvalues -- 4.09287 4.12834 4.15644 4.15840 4.16673 Beta virt. eigenvalues -- 4.19368 4.20678 4.30729 4.32183 4.32450 Beta virt. eigenvalues -- 4.39057 4.45486 4.46944 4.52462 4.57783 Beta virt. eigenvalues -- 4.64710 4.74795 4.79452 4.80018 4.98687 Beta virt. eigenvalues -- 5.00682 5.13457 5.15128 5.25544 5.51308 Beta virt. eigenvalues -- 6.15050 6.18670 6.33828 6.55546 6.84981 Beta virt. eigenvalues -- 8.07074 8.35631 8.37429 23.60270 23.62684 Beta virt. eigenvalues -- 23.64565 23.65064 23.66338 23.75145 23.75193 Beta virt. eigenvalues -- 23.77098 23.77270 23.77507 23.77697 23.78263 Beta virt. eigenvalues -- 23.78651 23.79893 23.80738 23.82598 23.83920 Beta virt. eigenvalues -- 23.84866 24.03360 24.04960 24.05501 24.06468 Beta virt. eigenvalues -- 27.95213 33.78496 34.00548 34.02137 35.39185 Beta virt. eigenvalues -- 35.51750 35.52042 35.53947 35.56738 35.57855 Beta virt. eigenvalues -- 49.74955 153.61748 804.34835 Alpha Molecular Orbital Coefficients 113 114 115 116 117 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.35440 -0.34088 -0.32370 -0.31852 -0.30751 1 1 Co 1S 0.00005 -0.00010 0.00070 -0.00342 -0.00010 2 2S 0.00007 -0.00016 0.00109 -0.00535 -0.00017 3 3S 0.00003 -0.00007 0.00050 -0.00238 -0.00007 4 4S -0.00025 0.00053 -0.00370 0.01777 0.00053 5 5S -0.00036 0.00083 -0.00581 0.02888 0.00092 6 6S 0.00058 -0.00144 0.01013 -0.05078 -0.00170 7 7S 0.00131 -0.00220 0.01519 -0.07578 -0.00186 8 8S -0.00419 0.00215 -0.01425 0.18326 0.00447 9 9S -0.00139 0.00746 -0.04625 0.09942 -0.00435 10 10PX 0.00044 -0.00040 0.00651 -0.00684 -0.00012 11 10PY 0.00431 -0.00040 -0.00011 0.00075 0.00413 12 10PZ 0.00003 -0.00054 0.00206 -0.01487 -0.00015 13 11PX 0.00013 -0.00011 0.00174 -0.00151 -0.00002 14 11PY 0.00127 -0.00011 -0.00004 0.00015 0.00127 15 11PZ 0.00003 -0.00012 0.00040 -0.00300 0.00000 16 12PX -0.00062 0.00054 -0.00854 0.00782 0.00010 17 12PY -0.00610 0.00054 0.00018 -0.00080 -0.00604 18 12PZ -0.00013 0.00062 -0.00214 0.01596 0.00004 19 13PX -0.00099 0.00086 -0.01575 0.01957 0.00042 20 13PY -0.00928 0.00092 0.00017 -0.00229 -0.00856 21 13PZ 0.00012 0.00156 -0.00636 0.04494 0.00072 22 14PX -0.00007 0.00017 0.00063 -0.00725 -0.00027 23 14PY -0.00185 0.00000 0.00018 0.00101 -0.00248 24 14PZ -0.00032 -0.00059 0.00325 -0.01985 -0.00071 25 15D 0 0.01707 0.03174 -0.22652 0.25280 0.02356 26 15D+1 0.00658 -0.03838 0.29671 0.21238 0.01051 27 15D-1 0.32291 -0.00772 0.00306 -0.02321 0.27160 28 15D+2 0.02011 -0.01632 0.12622 -0.02426 0.01043 29 15D-2 0.09018 0.00533 -0.01387 -0.00695 0.07749 30 16D 0 0.01608 0.02970 -0.21223 0.23787 0.02213 31 16D+1 0.00619 -0.03596 0.27871 0.19974 0.00986 32 16D-1 0.30407 -0.00722 0.00281 -0.02183 0.25531 33 16D+2 0.01886 -0.01525 0.11832 -0.02291 0.00975 34 16D-2 0.08451 0.00507 -0.01298 -0.00648 0.07199 35 17D 0 0.01361 0.02526 -0.17716 0.18142 0.01789 36 17D+1 0.00538 -0.03080 0.23207 0.15600 0.00802 37 17D-1 0.25450 -0.00645 0.00248 -0.01689 0.20715 38 17D+2 0.01599 -0.01314 0.09883 -0.01786 0.00825 39 17D-2 0.07368 0.00504 -0.01090 -0.00560 0.06355 40 18F 0 0.00000 0.00036 0.00038 -0.00002 -0.00011 41 18F+1 -0.00008 -0.00027 -0.00102 0.00045 -0.00003 42 18F-1 -0.00068 0.00006 -0.00001 -0.00002 -0.00066 43 18F+2 -0.00009 -0.00013 -0.00009 -0.00004 0.00003 44 18F-2 -0.00097 0.00010 0.00002 -0.00009 0.00042 45 18F+3 -0.00010 -0.00034 -0.00037 0.00023 0.00011 46 18F-3 -0.00025 -0.00003 0.00008 -0.00001 0.00127 47 2 O 1S 0.00009 0.00060 -0.00272 0.00933 0.00026 48 2S 0.00018 0.00099 -0.00450 0.01549 0.00042 49 2PX -0.00187 -0.00045 0.00669 -0.03910 -0.00199 50 2PY -0.00171 -0.00028 0.00056 -0.00154 0.00256 51 2PZ -0.00214 -0.00264 0.01243 -0.05041 -0.00092 52 3S -0.00135 -0.00340 0.01626 -0.05298 -0.00164 53 3PX -0.00276 -0.00091 0.01164 -0.05686 -0.00319 54 3PY -0.00072 -0.00036 0.00049 -0.00239 0.00420 55 3PZ -0.00314 -0.00376 0.01799 -0.07681 -0.00188 56 4S 0.00434 -0.00185 0.00189 -0.05690 0.00052 57 4PX -0.00422 0.00066 -0.00090 -0.05416 -0.00240 58 4PY -0.02259 -0.00018 0.00193 -0.00777 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