Entering Gaussian System, Link 0=/share/apps/g03/g03 Input=pAgAZ00n2CISc.gjf Output=pAgAZ00n2CISc.log Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-21717.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 21718. 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 22-Jul-2008 ****************************************** %chk=pAgAZ00n2CIS.chk %mem=7700MB %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- #p CIS(root=100) geom=allcheck guess(read) density cube=density Pop=NB O ---------------------------------------------------------------------- 1/29=7,30=1,38=1/1; 2/40=1/2; 3/11=9,16=1,25=1,30=1/1,2,8,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=1,10=1/1,4; 9/8=100,15=1,42=3/14; 10/5=4,13=10/2; 6/7=2,8=2,9=2,10=2,22=-1/1,4,7; 99/5=1,9=1/99; Leave Link 1 at Tue Jul 22 18:41:23 2008, MaxMem= 1009254400 cpu: 6.4 (Enter /share/apps//g03/l101.exe) ------------ pAgAZ00n2CIS ------------ Z-Matrix taken from the checkpoint file: pAgAZ00n2CIS.chk Charge = 0 Multiplicity = 1 Ag,0,0.,0.,0. N,0,2.3797218,0.,0. C,0,3.07206756,1.17066787,0. C,0,3.07210058,-1.17063686,-0.00407787 C,0,4.47664537,1.21250744,-0.00410066 C,0,4.47666992,-1.21244291,-0.00833508 C,0,5.19214492,0.00004305,-0.00838023 H,0,2.48087648,2.08135898,0.00337854 H,0,2.48092557,-2.0813479,-0.00382397 H,0,4.98836681,2.16981607,-0.00393887 H,0,4.98840841,-2.16973776,-0.01150751 H,0,6.27869189,0.00005475,-0.01167823 Ag,0,-4.36111771,0.00825458,-0.00277876 Ag,0,-2.13016903,-1.43259362,1.40359514 Ag,0,-2.12982174,-1.46131704,-1.37550299 Ag,0,-2.12337802,1.44088289,-1.40416956 Ag,0,-2.12496019,1.47252079,1.37467846 Ag,0,-4.16324083,-0.01824081,-2.77900448 Ag,0,-2.57015148,3.85450395,-0.04238752 Ag,0,-4.16536484,0.03778876,2.7740149 Ag,0,-2.59057439,-3.84193542,0.03834793 Recover connectivity data from disk. 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= 107 14 12 12 12 12 12 1 1 1 AtmWgt= 106.9050900 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff=-245.3400000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 107 107 107 107 107 107 107 107 AtmWgt= 1.0078250 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 21 IAtWgt= 107 AtmWgt= 106.9050900 NucSpn= 1 AtZEff=-245.3400000 NQMom= 0.0000000 NMagM= -0.1135700 Leave Link 101 at Tue Jul 22 18:41:37 2008, MaxMem= 1009254400 cpu: 3.4 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 7 0 2.379722 0.000000 0.000000 3 6 0 3.072068 1.170668 0.000000 4 6 0 3.072101 -1.170637 -0.004078 5 6 0 4.476645 1.212507 -0.004101 6 6 0 4.476670 -1.212443 -0.008335 7 6 0 5.192145 0.000043 -0.008380 8 1 0 2.480876 2.081359 0.003379 9 1 0 2.480926 -2.081348 -0.003824 10 1 0 4.988367 2.169816 -0.003939 11 1 0 4.988408 -2.169738 -0.011508 12 1 0 6.278692 0.000055 -0.011678 13 47 0 -4.361118 0.008255 -0.002779 14 47 0 -2.130169 -1.432594 1.403595 15 47 0 -2.129822 -1.461317 -1.375503 16 47 0 -2.123378 1.440883 -1.404170 17 47 0 -2.124960 1.472521 1.374678 18 47 0 -4.163241 -0.018241 -2.779004 19 47 0 -2.570151 3.854504 -0.042388 20 47 0 -4.165365 0.037789 2.774015 21 47 0 -2.590574 -3.841935 0.038348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379722 0.000000 3 C 3.287562 1.360076 0.000000 4 C 3.287584 1.360072 2.341308 0.000000 5 C 4.637946 2.422247 1.405207 2.766247 0.000000 6 C 4.637959 2.422247 2.766260 1.405198 2.424954 7 C 5.192152 2.812436 2.421809 2.421796 1.407845 8 H 3.238335 2.083818 1.085761 3.305311 2.176707 9 H 3.238366 2.083810 3.305309 1.085764 3.851283 10 H 5.439846 3.393103 2.161138 3.851065 1.085495 11 H 5.439863 3.393102 3.851078 2.161132 3.420751 12 H 6.278703 3.898988 3.413636 3.413620 2.171974 13 Ag 4.361126 6.740845 7.523527 7.526123 8.919433 14 Ag 2.925752 4.935739 5.984172 5.395718 7.254527 15 Ag 2.926362 4.935933 5.989909 5.387513 7.257788 16 Ag 2.925162 4.932114 5.388633 5.981078 6.750752 17 Ag 2.928056 4.934594 5.384232 5.991385 6.749062 18 Ag 5.005574 7.108696 7.841305 7.834437 9.157645 19 Ag 4.632999 6.273774 6.248152 7.555694 7.525886 20 Ag 5.004683 7.108779 7.833199 7.845954 9.153263 21 Ag 4.633898 6.282180 7.562617 6.261272 8.688774 6 7 8 9 10 6 C 0.000000 7 C 1.407845 0.000000 8 H 3.851293 3.418039 0.000000 9 H 2.176697 3.418029 4.162713 0.000000 10 H 3.420750 2.179326 2.509061 4.935550 0.000000 11 H 1.085495 2.179327 4.935561 2.509052 4.339560 12 H 2.171968 1.086552 4.330757 4.330742 2.524453 13 Ag 8.921694 9.553268 7.149174 7.154020 9.596104 14 Ag 6.759611 7.593576 5.964077 4.864556 8.101362 15 Ag 6.751061 7.590507 5.975818 4.850251 8.107708 16 Ag 7.249077 7.585587 4.857012 5.963781 7.284841 17 Ag 7.259702 7.590854 4.844056 5.978665 7.279164 18 Ag 9.151546 9.757045 7.502951 7.490193 9.810224 19 Ag 8.679447 8.666676 5.353412 7.794178 7.744085 20 Ag 9.164568 9.762486 7.484994 7.508682 9.800682 21 Ag 7.540713 8.679499 7.797836 5.368571 9.673846 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.599863 10.639816 0.000000 14 Ag 7.295207 8.646642 3.005173 0.000000 15 Ag 7.282276 8.642843 3.003780 2.779247 0.000000 16 Ag 8.096517 8.637696 3.003964 4.017519 2.902349 17 Ag 8.110954 8.643582 3.006969 2.905263 4.021309 18 Ag 9.800034 10.802425 2.783395 4.860855 2.861307 19 Ag 9.665623 9.651930 4.242966 5.498895 5.498094 20 Ag 9.819566 10.809247 2.783842 2.860436 4.858935 21 Ag 7.761425 9.665779 4.237980 2.807276 2.806886 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779029 0.000000 18 Ag 2.860114 4.861074 0.000000 19 Ag 2.807067 2.807154 5.002515 0.000000 20 Ag 4.857531 2.860044 5.553302 5.004412 0.000000 21 Ag 5.496117 5.499638 5.003138 7.696890 5.001610 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 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 47 0 -2.107886 -0.011109 -0.002748 2 7 0 -4.487599 -0.017427 -0.004152 3 6 0 -5.183044 1.151345 -0.015735 4 6 0 -5.176876 -1.189806 0.010692 5 6 0 -6.587730 1.189492 -0.012862 6 6 0 -6.581332 -1.235299 0.014520 7 6 0 -7.300017 -0.024771 0.002569 8 1 0 -4.594265 2.063529 -0.027458 9 1 0 -4.583290 -2.098905 0.019480 10 1 0 -7.101985 2.145394 -0.022464 11 1 0 -7.090534 -2.193875 0.026529 12 1 0 -8.386562 -0.027613 0.005226 13 47 0 2.253192 0.008751 0.002523 14 47 0 0.026934 -1.451372 -1.391348 15 47 0 0.024954 -1.453571 1.387897 16 47 0 0.010803 1.448743 1.388855 17 47 0 0.014011 1.453862 -1.390167 18 47 0 2.053679 0.008229 2.778758 19 47 0 0.452018 3.850435 0.004359 20 47 0 2.059070 0.011262 -2.774541 21 47 0 0.492881 -3.846343 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762427 0.0696479 0.0565524 Leave Link 202 at Tue Jul 22 18:41:49 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l301.exe) Standard basis: STO-3G (5D, 7F) There are 305 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 305 basis functions, 975 primitive gaussians, 325 cartesian basis functions 256 alpha electrons 256 beta electrons nuclear repulsion energy 16249.0846674861 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Tue Jul 22 18:42:00 2008, MaxMem= 1009254400 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= 305 RedAO= T NBF= 305 NBsUse= 305 1.00D-06 NBFU= 305 Leave Link 302 at Tue Jul 22 18:42:12 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Tue Jul 22 18:42:24 2008, MaxMem= 1009254400 cpu: 2.0 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 22 18:42:36 2008, MaxMem= 1009254400 cpu: 5.8 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAgAZ00n2CIS.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Jul 22 18:42:54 2008, MaxMem= 1009254400 cpu: 17.7 (Enter /share/apps//g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 390642 IEndB= 390642 NGot=1009254400 MDV=1008986349 LenX=1008986349 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -22028.5527354314 DIIS: error= 4.18D+01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -22028.5527354314 IErMin= 1 ErrMin= 4.18D+01 ErrMax= 4.18D+01 EMaxC= 1.00D-01 BMatC= 2.26D+05 BMatP= 2.26D+05 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= -26.635 Goal= None Shift= 0.000 GapD= -26.635 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1. Damping current iteration by 1.25D-01 RMSDP=5.92D-02 MaxDP=2.88D+00 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 6.62D-03 CP: 9.67D-01 E= -26137.5746192477 Delta-E= -4109.021883816313 Rises=F Damp=T DIIS: error= 3.65D+01 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -26137.5746192477 IErMin= 2 ErrMin= 3.65D+01 ErrMax= 3.65D+01 EMaxC= 1.00D-01 BMatC= 1.71D+05 BMatP= 2.26D+05 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.661D+01 0.761D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.100D+01 Gap= 0.147 Goal= None Shift= 0.000 RMSDP=5.66D-02 MaxDP=2.52D+00 DE=-4.11D+03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 3.72D-02 CP: 6.85D-01 3.00D+00 E= -51530.5616856321 Delta-E= -25392.987066384420 Rises=F Damp=F DIIS: error= 1.82D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -51530.5616856321 IErMin= 3 ErrMin= 1.82D-01 ErrMax= 1.82D-01 EMaxC= 1.00D-01 BMatC= 6.53D+00 BMatP= 1.71D+05 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: -0.249D-01 0.287D-01 0.996D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.000D+00 0.000D+00 0.100D+01 Gap= 0.418 Goal= None Shift= 0.000 RMSDP=7.08D-02 MaxDP=2.94D+00 DE=-2.54D+04 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.38D-02 CP: 6.51D-01 7.06D-01 1.76D-01 E= -51352.2958248424 Delta-E= 178.265860789703 Rises=F Damp=F DIIS: error= 3.09D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -51530.5616856321 IErMin= 3 ErrMin= 1.82D-01 ErrMax= 3.09D-01 EMaxC= 1.00D-01 BMatC= 4.96D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.606D+00 0.394D+00 Coeff: 0.000D+00 0.000D+00 0.606D+00 0.394D+00 Gap= -0.138 Goal= None Shift= 0.000 RMSDP=4.56D-02 MaxDP=2.11D+00 DE= 1.78D+02 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 4.05D-02 CP: 5.11D-01 1.93D+00 2.48D-01 7.61D-01 E= -51523.7020482438 Delta-E= -171.406223401340 Rises=F Damp=F DIIS: error= 1.62D-01 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -51530.5616856321 IErMin= 5 ErrMin= 1.62D-01 ErrMax= 1.62D-01 EMaxC= 1.00D-01 BMatC= 1.18D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 4 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.504D+00 0.233D+00 0.263D+00 Coeff: 0.000D+00 0.000D+00 0.504D+00 0.233D+00 0.263D+00 Gap= -0.005 Goal= None Shift= 0.000 RMSDP=4.42D-02 MaxDP=2.45D+00 DE=-1.71D+02 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.69D-02 CP: 3.72D-01 3.00D+00 5.47D-01 5.83D-01 4.19D-01 E= -51684.3094444399 Delta-E= -160.607396196137 Rises=F Damp=F DIIS: error= 3.30D-01 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -51684.3094444399 IErMin= 5 ErrMin= 1.62D-01 ErrMax= 3.30D-01 EMaxC= 1.00D-01 BMatC= 1.12D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.192D+00 0.000D+00 0.949D-01 0.713D+00 Coeff: 0.000D+00 0.000D+00 0.192D+00 0.000D+00 0.949D-01 0.713D+00 Gap= 0.572 Goal= None Shift= 0.000 RMSDP=2.84D-02 MaxDP=2.39D+00 DE=-1.61D+02 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-02 CP: 4.36D-01 3.00D+00 6.15D-01 4.12D-01 3.87D-01 CP: 6.11D-01 E= -51642.4568098870 Delta-E= 41.852634552895 Rises=F Damp=F DIIS: error= 2.62D-01 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -51684.3094444399 IErMin= 5 ErrMin= 1.62D-01 ErrMax= 2.62D-01 EMaxC= 1.00D-01 BMatC= 2.41D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 5 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.511D-01 0.000D+00 0.000D+00 0.661D+00 Coeff-En: 0.288D+00 Coeff: 0.000D+00 0.000D+00 0.511D-01 0.000D+00 0.000D+00 0.661D+00 Coeff: 0.288D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.68D-02 MaxDP=1.44D+00 DE= 4.19D+01 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 1.99D-02 CP: 4.32D-01 3.00D+00 6.56D-01 3.83D-01 4.77D-01 CP: 5.92D-01 2.66D-01 E= -51645.2830061113 Delta-E= -2.826196224240 Rises=F Damp=F DIIS: error= 2.42D-01 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 6 EnMin= -51684.3094444399 IErMin= 5 ErrMin= 1.62D-01 ErrMax= 2.42D-01 EMaxC= 1.00D-01 BMatC= 1.33D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.543D+00 Coeff-En: 0.268D+00 0.189D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.543D+00 Coeff: 0.268D+00 0.189D+00 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=2.23D-02 MaxDP=1.04D+00 DE=-2.83D+00 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.51D-02 CP: 3.96D-01 3.00D+00 6.15D-01 4.95D-01 3.71D-01 CP: 7.41D-01 3.22D-01 3.27D-01 E= -51676.2625355094 Delta-E= -30.979529398130 Rises=F Damp=F DIIS: error= 3.37D-01 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 6 EnMin= -51684.3094444399 IErMin= 5 ErrMin= 1.62D-01 ErrMax= 3.37D-01 EMaxC= 1.00D-01 BMatC= 2.06D+01 BMatP= 6.53D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.434D+00 Coeff-En: 0.219D+00 0.145D+00 0.202D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.434D+00 Coeff: 0.219D+00 0.145D+00 0.202D+00 Gap= 0.294 Goal= None Shift= 0.000 RMSDP=1.69D-02 MaxDP=9.55D-01 DE=-3.10D+01 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-02 CP: 3.72D-01 3.00D+00 5.93D-01 5.35D-01 4.46D-01 CP: 8.20D-01 2.56D-01 9.51D-02 2.48D-01 E= -51708.1462668369 Delta-E= -31.883731327471 Rises=F Damp=F DIIS: error= 4.23D-02 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -51708.1462668369 IErMin=10 ErrMin= 4.23D-02 ErrMax= 4.23D-02 EMaxC= 1.00D-01 BMatC= 6.39D-01 BMatP= 6.53D+00 IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01 Coeff-Com: -0.136D-02 0.156D-02 0.312D-01 0.202D-01 0.677D-01 0.724D-01 Coeff-Com: -0.146D-02 0.371D-01 0.416D-01 0.731D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.594D-01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.941D+00 Coeff: -0.783D-03 0.901D-03 0.180D-01 0.117D-01 0.391D-01 0.669D-01 Coeff: -0.844D-03 0.214D-01 0.240D-01 0.820D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.21D-02 MaxDP=1.03D+00 DE=-3.19D+01 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 1.01D-02 CP: 3.72D-01 3.00D+00 5.68D-01 5.60D-01 3.89D-01 CP: 8.76D-01 1.74D-01 8.67D-02 2.39D-01 4.77D-01 E= -51686.5831973016 Delta-E= 21.563069535274 Rises=F Damp=F DIIS: error= 1.86D-01 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -51708.1462668369 IErMin=10 ErrMin= 4.23D-02 ErrMax= 1.86D-01 EMaxC= 1.00D-01 BMatC= 1.10D+01 BMatP= 6.39D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+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 0.904D+00 0.962D-01 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.904D+00 0.962D-01 Gap= 0.017 Goal= None Shift= 0.000 RMSDP=1.22D-02 MaxDP=1.00D+00 DE= 2.16D+01 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 8.82D-03 CP: 3.78D-01 3.00D+00 5.72D-01 5.42D-01 4.24D-01 CP: 8.30D-01 1.84D-01 1.40D-01 3.03D-01 7.43D-01 CP: 2.51D-01 E= -51706.5229999829 Delta-E= -19.939802681271 Rises=F Damp=F DIIS: error= 6.50D-02 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -51708.1462668369 IErMin=10 ErrMin= 4.23D-02 ErrMax= 6.50D-02 EMaxC= 1.00D-01 BMatC= 1.85D+00 BMatP= 6.39D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations 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 0.714D+00 0.449D-01 0.241D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff: 0.000D+00 0.000D+00 0.000D+00 0.714D+00 0.449D-01 0.241D+00 Gap= 0.138 Goal= None Shift= 0.000 RMSDP=7.11D-03 MaxDP=7.01D-01 DE=-1.99D+01 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 4.92D-03 CP: 3.76D-01 3.00D+00 5.82D-01 5.38D-01 4.29D-01 CP: 8.28D-01 2.13D-01 1.13D-01 2.19D-01 8.84D-01 CP: 3.24D-01 4.81D-01 E= -51709.0161175077 Delta-E= -2.493117524806 Rises=F Damp=F DIIS: error= 3.32D-02 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -51709.0161175077 IErMin=13 ErrMin= 3.32D-02 ErrMax= 3.32D-02 EMaxC= 1.00D-01 BMatC= 4.21D-01 BMatP= 6.39D-01 IDIUse=3 WtCom= 6.68D-01 WtEn= 3.32D-01 EnCoef did 2 forward-backward iterations Coeff-Com: -0.246D-03 0.284D-03 0.785D-03 0.537D-02 0.141D-01 0.300D-02 Coeff-Com: 0.245D-02 0.432D-02 0.169D-02 0.395D+00 0.153D-02 0.158D+00 Coeff-Com: 0.413D+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 0.166D+00 0.000D+00 0.856D-01 Coeff-En: 0.748D+00 Coeff: -0.165D-03 0.189D-03 0.524D-03 0.358D-02 0.939D-02 0.200D-02 Coeff: 0.163D-02 0.289D-02 0.113D-02 0.319D+00 0.102D-02 0.134D+00 Coeff: 0.524D+00 Gap= 0.344 Goal= None Shift= 0.000 RMSDP=3.58D-03 MaxDP=1.78D-01 DE=-2.49D+00 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 2.08D-03 CP: 3.75D-01 3.00D+00 5.85D-01 5.38D-01 4.31D-01 CP: 8.29D-01 2.28D-01 1.12D-01 2.63D-01 9.28D-01 CP: 2.04D-01 3.86D-01 5.23D-01 E= -51709.5339472375 Delta-E= -0.517829729841 Rises=F Damp=F DIIS: error= 1.24D-02 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -51709.5339472375 IErMin=14 ErrMin= 1.24D-02 ErrMax= 1.24D-02 EMaxC= 1.00D-01 BMatC= 3.56D-02 BMatP= 4.21D-01 IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01 Coeff-Com: -0.437D-04 0.503D-04 0.238D-02 0.140D-02 0.139D-02 0.348D-02 Coeff-Com: 0.293D-02 0.207D-02-0.578D-02-0.923D-01-0.109D-02 0.338D-01 Coeff-Com: 0.123D+00 0.929D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.383D-04 0.441D-04 0.209D-02 0.123D-02 0.122D-02 0.305D-02 Coeff: 0.257D-02 0.181D-02-0.506D-02-0.809D-01-0.951D-03 0.297D-01 Coeff: 0.107D+00 0.938D+00 Gap= 0.292 Goal= None Shift= 0.000 RMSDP=1.50D-03 MaxDP=6.36D-02 DE=-5.18D-01 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.03D-03 CP: 3.76D-01 3.00D+00 5.83D-01 5.37D-01 4.28D-01 CP: 8.29D-01 2.25D-01 1.17D-01 2.53D-01 9.00D-01 CP: 2.40D-01 4.60D-01 6.54D-01 1.08D+00 E= -51709.6128840070 Delta-E= -0.078936769482 Rises=F Damp=F DIIS: error= 2.62D-03 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -51709.6128840070 IErMin=15 ErrMin= 2.62D-03 ErrMax= 2.62D-03 EMaxC= 1.00D-01 BMatC= 5.61D-03 BMatP= 3.56D-02 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02 Coeff-Com: -0.224D-04 0.257D-04 0.308D-02 0.575D-04 0.987D-03 0.153D-02 Coeff-Com: 0.210D-02-0.154D-02-0.275D-02-0.616D-01-0.189D-03 0.116D-01 Coeff-Com: 0.111D-01 0.333D+00 0.702D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.218D-04 0.251D-04 0.300D-02 0.560D-04 0.961D-03 0.149D-02 Coeff: 0.205D-02-0.150D-02-0.268D-02-0.600D-01-0.184D-03 0.113D-01 Coeff: 0.108D-01 0.325D+00 0.710D+00 Gap= 0.201 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=2.29D-02 DE=-7.89D-02 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 5.79D-04 CP: 3.77D-01 3.00D+00 5.83D-01 5.36D-01 4.28D-01 CP: 8.29D-01 2.26D-01 1.18D-01 2.53D-01 8.90D-01 CP: 2.42D-01 4.68D-01 6.45D-01 1.22D+00 1.02D+00 E= -51709.6279161094 Delta-E= -0.015032102398 Rises=F Damp=F DIIS: error= 1.43D-03 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6279161094 IErMin=16 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 5.61D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.152D-04 0.175D-04 0.285D-02-0.513D-03 0.903D-03 0.168D-03 Coeff-Com: 0.906D-03-0.277D-02 0.403D-03-0.895D-02 0.611D-04 0.511D-04 Coeff-Com: -0.558D-02-0.235D-01 0.316D+00 0.720D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.150D-04 0.172D-04 0.281D-02-0.506D-03 0.890D-03 0.166D-03 Coeff: 0.893D-03-0.273D-02 0.398D-03-0.882D-02 0.602D-04 0.504D-04 Coeff: -0.550D-02-0.231D-01 0.311D+00 0.724D+00 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=4.18D-04 MaxDP=1.91D-02 DE=-1.50D-02 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 2.39D-04 CP: 3.77D-01 3.00D+00 5.84D-01 5.36D-01 4.29D-01 CP: 8.29D-01 2.26D-01 1.18D-01 2.54D-01 8.80D-01 CP: 2.45D-01 4.73D-01 6.52D-01 1.26D+00 1.31D+00 CP: 1.11D+00 E= -51709.6357464676 Delta-E= -0.007830358183 Rises=F Damp=F DIIS: error= 1.24D-03 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -51709.6357464676 IErMin=17 ErrMin= 1.24D-03 ErrMax= 1.24D-03 EMaxC= 1.00D-01 BMatC= 8.54D-04 BMatP= 2.17D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 Coeff-Com: -0.402D-05 0.463D-05 0.927D-03-0.162D-03-0.418D-03-0.513D-03 Coeff-Com: 0.645D-03 0.172D-03 0.692D-03-0.263D-02 0.544D-03-0.975D-02 Coeff-Com: 0.115D-01 0.117D+00-0.283D+00-0.564D+00 0.173D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.397D-05 0.457D-05 0.915D-03-0.160D-03-0.412D-03-0.507D-03 Coeff: 0.637D-03 0.170D-03 0.684D-03-0.260D-02 0.537D-03-0.963D-02 Coeff: 0.114D-01 0.116D+00-0.280D+00-0.557D+00 0.172D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.17D-04 MaxDP=2.46D-02 DE=-7.83D-03 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 3.77D-01 3.00D+00 5.84D-01 5.36D-01 4.29D-01 CP: 8.28D-01 2.26D-01 1.18D-01 2.55D-01 8.69D-01 CP: 2.46D-01 4.70D-01 6.52D-01 1.30D+00 1.52D+00 CP: 1.60D+00 2.28D+00 E= -51709.6422236742 Delta-E= -0.006477206596 Rises=F Damp=F DIIS: error= 9.39D-04 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -51709.6422236742 IErMin=18 ErrMin= 9.39D-04 ErrMax= 9.39D-04 EMaxC= 1.00D-01 BMatC= 3.91D-04 BMatP= 8.54D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.39D-03 Coeff-Com: -0.815D-07 0.998D-07 0.866D-04 0.765D-04-0.394D-03 0.190D-04 Coeff-Com: 0.152D-03 0.681D-03-0.205D-03-0.146D-02 0.395D-03-0.663D-02 Coeff-Com: 0.629D-02 0.916D-01-0.119D+00-0.390D+00 0.291D+00 0.113D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.807D-07 0.989D-07 0.857D-04 0.758D-04-0.391D-03 0.188D-04 Coeff: 0.150D-03 0.675D-03-0.203D-03-0.145D-02 0.392D-03-0.657D-02 Coeff: 0.623D-02 0.907D-01-0.118D+00-0.387D+00 0.288D+00 0.113D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=1.57D-02 DE=-6.48D-03 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 1.12D-04 CP: 3.76D-01 3.00D+00 5.84D-01 5.36D-01 4.30D-01 CP: 8.27D-01 2.27D-01 1.17D-01 2.55D-01 8.65D-01 CP: 2.45D-01 4.64D-01 6.48D-01 1.32D+00 1.64D+00 CP: 1.87D+00 3.00D+00 1.61D+00 E= -51709.6450047792 Delta-E= -0.002781105024 Rises=F Damp=F DIIS: error= 5.05D-04 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -51709.6450047792 IErMin=19 ErrMin= 5.05D-04 ErrMax= 5.05D-04 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 3.91D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.05D-03 Coeff-Com: -0.651D-06 0.746D-06 0.795D-04-0.362D-06-0.117D-03 0.303D-03 Coeff-Com: -0.140D-03-0.105D-03-0.138D-03 0.164D-02 0.161D-03-0.123D-02 Coeff-Com: -0.353D-05-0.197D-01 0.766D-01 0.128D+00-0.522D+00 0.967D-01 Coeff-Com: 0.124D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.648D-06 0.742D-06 0.791D-04-0.360D-06-0.117D-03 0.302D-03 Coeff: -0.140D-03-0.104D-03-0.138D-03 0.163D-02 0.161D-03-0.123D-02 Coeff: -0.352D-05-0.196D-01 0.762D-01 0.128D+00-0.519D+00 0.962D-01 Coeff: 0.124D+01 Gap= 0.217 Goal= None Shift= 0.000 RMSDP=2.65D-04 MaxDP=1.27D-02 DE=-2.78D-03 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -51709.6463752124 Delta-E= -0.001370433209 Rises=F Damp=F DIIS: error= 3.70D-04 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6463752124 IErMin=20 ErrMin= 3.70D-04 ErrMax= 3.70D-04 EMaxC= 1.00D-01 BMatC= 6.19D-05 BMatP= 1.31D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03 Matrix for removal 1 Erem= -22028.5527354314 Crem= 0.000D+00 Coeff-Com: -0.754D-06 0.864D-06 0.174D-03-0.309D-04-0.781D-04 0.226D-03 Coeff-Com: 0.229D-05-0.376D-03-0.516D-04 0.284D-05 0.617D-04 0.410D-03 Coeff-Com: 0.740D-03-0.208D-01 0.547D-01 0.117D+00-0.278D+00-0.225D+00 Coeff-Com: 0.532D+00 0.820D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.752D-06 0.861D-06 0.173D-03-0.308D-04-0.778D-04 0.225D-03 Coeff: 0.228D-05-0.375D-03-0.514D-04 0.283D-05 0.615D-04 0.408D-03 Coeff: 0.737D-03-0.207D-01 0.545D-01 0.116D+00-0.277D+00-0.224D+00 Coeff: 0.530D+00 0.821D+00 Gap= 0.218 Goal= None Shift= 0.000 RMSDP=1.42D-04 MaxDP=6.82D-03 DE=-1.37D-03 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 1.42D-04 CP: 1.00D+00 E= -51709.6469162003 Delta-E= -0.000540987880 Rises=F Damp=F DIIS: error= 2.95D-04 at cycle 21 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6469162003 IErMin=20 ErrMin= 2.95D-04 ErrMax= 2.95D-04 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 6.19D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 Matrix for removal 1 Erem= -26137.5746192477 Crem= 0.000D+00 Coeff-Com: 0.147D-08 0.493D-04 0.124D-04 0.421D-04 0.802D-05 0.108D-03 Coeff-Com: -0.187D-03-0.102D-03-0.216D-02 0.602D-04-0.271D-03 0.317D-02 Coeff-Com: 0.319D-01-0.391D-01-0.123D+00 0.185D+00 0.879D-01-0.468D+00 Coeff-Com: -0.744D-01 0.140D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.147D-08 0.491D-04 0.124D-04 0.420D-04 0.800D-05 0.107D-03 Coeff: -0.187D-03-0.102D-03-0.215D-02 0.600D-04-0.270D-03 0.316D-02 Coeff: 0.318D-01-0.390D-01-0.123D+00 0.184D+00 0.877D-01-0.466D+00 Coeff: -0.742D-01 0.140D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=6.90D-03 DE=-5.41D-04 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 5.66D-05 CP: 1.00D+00 1.96D+00 E= -51709.6473887395 Delta-E= -0.000472539265 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 22 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6473887395 IErMin=20 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.36D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Matrix for removal 2 Erem= -51352.2958248424 Crem= 0.000D+00 Coeff-Com: -0.426D-04-0.824D-05 0.109D-03-0.718D-04 0.231D-04 0.731D-04 Coeff-Com: -0.515D-04 0.232D-03-0.896D-04-0.654D-03 0.101D-03-0.371D-02 Coeff-Com: -0.302D-03 0.165D-01 0.390D-01 0.292D-01-0.101D+00-0.284D+00 Coeff-Com: -0.351D+00 0.166D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.425D-04-0.823D-05 0.109D-03-0.716D-04 0.230D-04 0.729D-04 Coeff: -0.514D-04 0.232D-03-0.894D-04-0.652D-03 0.101D-03-0.371D-02 Coeff: -0.301D-03 0.165D-01 0.389D-01 0.291D-01-0.101D+00-0.284D+00 Coeff: -0.350D+00 0.165D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.48D-04 MaxDP=6.81D-03 DE=-4.73D-04 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 4.43D-05 CP: 1.00D+00 2.79D+00 2.33D+00 E= -51709.6477690195 Delta-E= -0.000380279991 Rises=F Damp=F DIIS: error= 1.76D-04 at cycle 23 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6477690195 IErMin=20 ErrMin= 1.76D-04 ErrMax= 1.76D-04 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.78D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.76D-03 Matrix for removal 2 Erem= -51523.7020482438 Crem= 0.000D+00 Coeff-Com: -0.194D-04 0.151D-03-0.678D-04-0.400D-04 0.154D-03-0.724D-04 Coeff-Com: 0.137D-02-0.124D-03-0.246D-03-0.109D-02-0.144D-01 0.114D-01 Coeff-Com: 0.485D-01-0.320D-01-0.391D-01 0.671D-01-0.445D-01-0.398D+00 Coeff-Com: 0.449D+00 0.952D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.194D-04 0.151D-03-0.677D-04-0.400D-04 0.154D-03-0.723D-04 Coeff: 0.137D-02-0.124D-03-0.245D-03-0.108D-02-0.144D-01 0.113D-01 Coeff: 0.484D-01-0.320D-01-0.391D-01 0.670D-01-0.444D-01-0.397D+00 Coeff: 0.448D+00 0.952D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=7.54D-05 MaxDP=3.40D-03 DE=-3.80D-04 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: RMSU= 3.12D-05 CP: 1.00D+00 3.00D+00 3.00D+00 1.54D+00 E= -51709.6479248114 Delta-E= -0.000155791859 Rises=F Damp=F DIIS: error= 1.63D-04 at cycle 24 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6479248114 IErMin=20 ErrMin= 1.63D-04 ErrMax= 1.63D-04 EMaxC= 1.00D-01 BMatC= 9.77D-06 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03 Matrix for removal 1 Erem= -51530.5616856321 Crem= 0.000D+00 Coeff-Com: -0.118D-04-0.647D-04-0.196D-04 0.179D-03-0.101D-03 0.900D-03 Coeff-Com: -0.792D-04 0.393D-03-0.611D-03 0.287D-02-0.173D-01-0.409D-01 Coeff-Com: 0.719D-01-0.130D-01-0.129D+00 0.148D+00 0.688D+00-0.138D+01 Coeff-Com: -0.205D+00 0.187D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D-04-0.646D-04-0.196D-04 0.179D-03-0.100D-03 0.898D-03 Coeff: -0.791D-04 0.393D-03-0.610D-03 0.287D-02-0.172D-01-0.409D-01 Coeff: 0.718D-01-0.130D-01-0.129D+00 0.147D+00 0.687D+00-0.137D+01 Coeff: -0.204D+00 0.187D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=4.95D-03 DE=-1.56D-04 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: RMSU= 6.20D-05 CP: 1.00D+00 3.00D+00 3.00D+00 2.58D+00 3.00D+00 E= -51709.6481185748 Delta-E= -0.000193763452 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 25 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6481185748 IErMin=20 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 9.77D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Matrix for removal 2 Erem= -51642.4568098870 Crem= 0.000D+00 Coeff-Com: -0.118D-04-0.779D-05-0.134D-04 0.367D-04 0.132D-03 0.207D-04 Coeff-Com: 0.276D-03-0.898D-04 0.103D-01-0.190D-01-0.445D-01 0.110D+00 Coeff-Com: 0.985D-02-0.193D+00-0.291D-01 0.461D+00-0.484D+00-0.714D+00 Coeff-Com: 0.551D+00 0.134D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.118D-04-0.779D-05-0.134D-04 0.366D-04 0.132D-03 0.206D-04 Coeff: 0.275D-03-0.897D-04 0.102D-01-0.190D-01-0.444D-01 0.110D+00 Coeff: 0.984D-02-0.193D+00-0.291D-01 0.460D+00-0.484D+00-0.713D+00 Coeff: 0.551D+00 0.134D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=5.58D-03 DE=-1.94D-04 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: RMSU= 7.47D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.50D+00 E= -51709.6482589234 Delta-E= -0.000140348537 Rises=F Damp=F DIIS: error= 1.07D-04 at cycle 26 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6482589234 IErMin=20 ErrMin= 1.07D-04 ErrMax= 1.07D-04 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 4.74D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03 Matrix for removal 2 Erem= -51645.2830061113 Crem= 0.000D+00 Coeff-Com: 0.191D-04-0.564D-04-0.259D-04 0.316D-03 0.672D-05-0.230D-03 Coeff-Com: 0.180D-03-0.430D-02 0.438D-02 0.172D-01-0.540D-01 0.227D-02 Coeff-Com: 0.137D+00 0.583D-02-0.356D+00 0.278D+00 0.278D+00-0.312D+00 Coeff-Com: -0.365D+00 0.137D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.190D-04-0.563D-04-0.259D-04 0.316D-03 0.671D-05-0.229D-03 Coeff: 0.180D-03-0.429D-02 0.438D-02 0.172D-01-0.540D-01 0.227D-02 Coeff: 0.137D+00 0.583D-02-0.355D+00 0.277D+00 0.278D+00-0.311D+00 Coeff: -0.364D+00 0.137D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=4.84D-05 MaxDP=2.54D-03 DE=-1.40D-04 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.40D+00 E= -51709.6483025725 Delta-E= -0.000043649139 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 27 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6483025725 IErMin=20 ErrMin= 1.04D-04 ErrMax= 1.04D-04 EMaxC= 1.00D-01 BMatC= 1.76D-06 BMatP= 2.35D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Matrix for removal 2 Erem= -51676.2625355094 Crem= 0.000D+00 Coeff-Com: 0.301D-04-0.179D-04-0.384D-03-0.442D-05-0.239D-03 0.687D-03 Coeff-Com: 0.916D-03 0.612D-02 0.404D-04-0.360D-01 0.182D-01 0.527D-01 Coeff-Com: 0.273D-01-0.125D-01-0.109D+00 0.183D+00 0.118D+00-0.509D+00 Coeff-Com: -0.889D+00 0.215D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.301D-04-0.178D-04-0.384D-03-0.442D-05-0.239D-03 0.686D-03 Coeff: 0.915D-03 0.612D-02 0.404D-04-0.359D-01 0.181D-01 0.526D-01 Coeff: 0.273D-01-0.125D-01-0.109D+00 0.183D+00 0.118D+00-0.508D+00 Coeff: -0.889D+00 0.215D+01 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=3.31D-03 DE=-4.36D-05 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: RMSU= 3.22D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 1.82D+00 3.00D+00 E= -51709.6483529066 Delta-E= -0.000050334114 Rises=F Damp=F DIIS: error= 8.31D-05 at cycle 28 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6483529066 IErMin=20 ErrMin= 8.31D-05 ErrMax= 8.31D-05 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-05 0.546D-04 0.116D-04 0.102D-03-0.485D-03-0.438D-02 Coeff-Com: 0.643D-02 0.146D-01 0.946D-03-0.227D-01-0.265D-01 0.197D-01 Coeff-Com: 0.701D-01-0.785D-01 0.258D-01 0.106D+00-0.831D-01-0.631D+00 Coeff-Com: -0.445D+00 0.205D+01 Coeff: -0.589D-05 0.546D-04 0.116D-04 0.102D-03-0.485D-03-0.438D-02 Coeff: 0.643D-02 0.146D-01 0.946D-03-0.227D-01-0.265D-01 0.197D-01 Coeff: 0.701D-01-0.785D-01 0.258D-01 0.106D+00-0.831D-01-0.631D+00 Coeff: -0.445D+00 0.205D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.57D-05 MaxDP=5.02D-03 DE=-5.03D-05 OVMax= 0.00D+00 Cycle 29 Pass 1 IDiag 1: RMSU= 5.38D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.41D+00 3.00D+00 2.56D+00 E= -51709.6484040679 Delta-E= -0.000051161231 Rises=F Damp=F DIIS: error= 5.63D-05 at cycle 29 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484040679 IErMin=20 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 5.12D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.639D-04-0.464D-05 0.816D-04-0.555D-03-0.100D-02-0.504D-03 Coeff-Com: 0.175D-02 0.241D-02-0.378D-02 0.655D-02 0.108D-03-0.517D-01 Coeff-Com: 0.444D-01 0.282D-01-0.351D-01 0.290D-01 0.354D+00-0.715D+00 Coeff-Com: -0.210D+00 0.155D+01 Coeff: 0.639D-04-0.464D-05 0.816D-04-0.555D-03-0.100D-02-0.504D-03 Coeff: 0.175D-02 0.241D-02-0.378D-02 0.655D-02 0.108D-03-0.517D-01 Coeff: 0.444D-01 0.282D-01-0.351D-01 0.290D-01 0.354D+00-0.715D+00 Coeff: -0.210D+00 0.155D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.67D-05 MaxDP=3.34D-03 DE=-5.12D-05 OVMax= 0.00D+00 Cycle 30 Pass 1 IDiag 1: RMSU= 1.91D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.76D+00 3.00D+00 3.00D+00 1.71D+00 E= -51709.6484257640 Delta-E= -0.000021696105 Rises=F Damp=F DIIS: error= 3.46D-05 at cycle 30 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484257640 IErMin=20 ErrMin= 3.46D-05 ErrMax= 3.46D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 5.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.641D-04-0.238D-04 0.276D-04 0.169D-02-0.418D-02-0.684D-02 Coeff-Com: -0.463D-02 0.158D-01 0.337D-01-0.218D-01-0.117D+00 0.116D+00 Coeff-Com: 0.459D-01-0.108D+00 0.241D-02 0.516D+00 0.133D+00-0.125D+01 Coeff-Com: 0.122D+00 0.153D+01 Coeff: 0.641D-04-0.238D-04 0.276D-04 0.169D-02-0.418D-02-0.684D-02 Coeff: -0.463D-02 0.158D-01 0.337D-01-0.218D-01-0.117D+00 0.116D+00 Coeff: 0.459D-01-0.108D+00 0.241D-02 0.516D+00 0.133D+00-0.125D+01 Coeff: 0.122D+00 0.153D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.15D-05 MaxDP=2.53D-03 DE=-2.17D-05 OVMax= 0.00D+00 Cycle 31 Pass 1 IDiag 1: RMSU= 5.96D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.23D+00 CP: 2.26D+00 E= -51709.6484358504 Delta-E= -0.000010086398 Rises=F Damp=F DIIS: error= 1.92D-05 at cycle 31 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484358504 IErMin=20 ErrMin= 1.92D-05 ErrMax= 1.92D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.890D-04-0.104D-02 0.425D-02 0.728D-02-0.273D-02 Coeff-Com: -0.100D-01-0.166D-01 0.121D-01 0.762D-01-0.871D-01-0.341D-01 Coeff-Com: 0.882D-01 0.329D-01-0.318D+00-0.651D-01 0.955D+00-0.794D+00 Coeff-Com: -0.100D+01 0.215D+01 Coeff: -0.123D-04 0.890D-04-0.104D-02 0.425D-02 0.728D-02-0.273D-02 Coeff: -0.100D-01-0.166D-01 0.121D-01 0.762D-01-0.871D-01-0.341D-01 Coeff: 0.882D-01 0.329D-01-0.318D+00-0.651D-01 0.955D+00-0.794D+00 Coeff: -0.100D+01 0.215D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=1.78D-03 DE=-1.01D-05 OVMax= 0.00D+00 Cycle 32 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.58D+00 CP: 3.00D+00 1.86D+00 E= -51709.6484399207 Delta-E= -0.000004070345 Rises=F Damp=F DIIS: error= 1.16D-05 at cycle 32 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484399207 IErMin=20 ErrMin= 1.16D-05 ErrMax= 1.16D-05 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.668D-04-0.496D-03 0.662D-03 0.738D-03-0.648D-02-0.622D-03 Coeff-Com: 0.118D-01 0.938D-02-0.319D-02-0.243D-01 0.148D-01 0.107D-01 Coeff-Com: -0.606D-01-0.741D-01 0.215D+00-0.671D-01-0.728D-01 0.629D-01 Coeff-Com: -0.351D+00 0.133D+01 Coeff: 0.668D-04-0.496D-03 0.662D-03 0.738D-03-0.648D-02-0.622D-03 Coeff: 0.118D-01 0.938D-02-0.319D-02-0.243D-01 0.148D-01 0.107D-01 Coeff: -0.606D-01-0.741D-01 0.215D+00-0.671D-01-0.728D-01 0.629D-01 Coeff: -0.351D+00 0.133D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=7.02D-04 DE=-4.07D-06 OVMax= 0.00D+00 Cycle 33 Pass 1 IDiag 1: RMSU= 7.94D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.69D+00 CP: 3.00D+00 2.47D+00 1.35D+00 E= -51709.6484407762 Delta-E= -0.000000855449 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 33 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484407762 IErMin=20 ErrMin= 5.68D-06 ErrMax= 5.68D-06 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 3.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.563D-03-0.151D-02-0.264D-02 0.303D-02 0.641D-02 0.255D-02 Coeff-Com: -0.139D-01-0.442D-01 0.619D-01 0.397D-01-0.427D-01-0.308D-01 Coeff-Com: 0.937D-01 0.917D-02-0.291D+00 0.256D+00 0.401D+00-0.823D+00 Coeff-Com: -0.213D+00 0.159D+01 Coeff: 0.563D-03-0.151D-02-0.264D-02 0.303D-02 0.641D-02 0.255D-02 Coeff: -0.139D-01-0.442D-01 0.619D-01 0.397D-01-0.427D-01-0.308D-01 Coeff: 0.937D-01 0.917D-02-0.291D+00 0.256D+00 0.401D+00-0.823D+00 Coeff: -0.213D+00 0.159D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=6.91D-06 MaxDP=3.65D-04 DE=-8.55D-07 OVMax= 0.00D+00 Cycle 34 Pass 1 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.76D+00 CP: 3.00D+00 2.78D+00 1.64D+00 1.36D+00 E= -51709.6484411939 Delta-E= -0.000000417785 Rises=F Damp=F DIIS: error= 3.29D-06 at cycle 34 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484411939 IErMin=20 ErrMin= 3.29D-06 ErrMax= 3.29D-06 EMaxC= 1.00D-01 BMatC= 6.99D-09 BMatP= 1.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-02 0.118D-02-0.122D-02-0.298D-02-0.571D-02 0.951D-02 Coeff-Com: 0.467D-01-0.650D-01-0.342D-01 0.579D-01 0.286D-01-0.900D-01 Coeff-Com: -0.381D-01 0.305D+00-0.262D+00-0.353D+00 0.848D+00-0.360D+00 Coeff-Com: -0.131D+01 0.222D+01 Coeff: 0.102D-02 0.118D-02-0.122D-02-0.298D-02-0.571D-02 0.951D-02 Coeff: 0.467D-01-0.650D-01-0.342D-01 0.579D-01 0.286D-01-0.900D-01 Coeff: -0.381D-01 0.305D+00-0.262D+00-0.353D+00 0.848D+00-0.360D+00 Coeff: -0.131D+01 0.222D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=2.27D-04 DE=-4.18D-07 OVMax= 0.00D+00 Cycle 35 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.79D+00 CP: 3.00D+00 2.94D+00 1.84D+00 1.39D+00 2.14D+00 E= -51709.6484413777 Delta-E= -0.000000183747 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 35 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484413777 IErMin=20 ErrMin= 2.71D-06 ErrMax= 2.71D-06 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 6.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-04-0.392D-03 0.855D-04-0.423D-03 0.289D-03 0.390D-02 Coeff-Com: -0.416D-02-0.381D-02-0.120D-02 0.399D-02 0.255D-01 0.118D-03 Coeff-Com: -0.218D-01-0.564D-01 0.138D-01 0.170D+00-0.165D+00-0.231D+00 Coeff-Com: 0.550D-01 0.121D+01 Coeff: 0.687D-04-0.392D-03 0.855D-04-0.423D-03 0.289D-03 0.390D-02 Coeff: -0.416D-02-0.381D-02-0.120D-02 0.399D-02 0.255D-01 0.118D-03 Coeff: -0.218D-01-0.564D-01 0.138D-01 0.170D+00-0.165D+00-0.231D+00 Coeff: 0.550D-01 0.121D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.29D-04 DE=-1.84D-07 OVMax= 0.00D+00 Cycle 36 Pass 1 IDiag 1: RMSU= 7.34D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.81D+00 CP: 3.00D+00 3.00D+00 1.91D+00 1.57D+00 2.42D+00 CP: 1.52D+00 E= -51709.6484414268 Delta-E= -0.000000049084 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 36 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414268 IErMin=20 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 9.50D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03 0.739D-04-0.143D-02-0.179D-02-0.203D-02 0.570D-02 Coeff-Com: 0.434D-02-0.286D-02-0.272D-02-0.166D-01 0.134D-01-0.149D-01 Coeff-Com: 0.400D-01 0.251D-01-0.139D+00 0.978D-01 0.331D+00-0.593D+00 Coeff-Com: -0.257D+00 0.151D+01 Coeff: 0.775D-03 0.739D-04-0.143D-02-0.179D-02-0.203D-02 0.570D-02 Coeff: 0.434D-02-0.286D-02-0.272D-02-0.166D-01 0.134D-01-0.149D-01 Coeff: 0.400D-01 0.251D-01-0.139D+00 0.978D-01 0.331D+00-0.593D+00 Coeff: -0.257D+00 0.151D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.28D-06 MaxDP=5.62D-05 DE=-4.91D-08 OVMax= 0.00D+00 Cycle 37 Pass 1 IDiag 1: RMSU= 3.91D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.82D+00 CP: 3.00D+00 3.00D+00 1.95D+00 1.63D+00 2.62D+00 CP: 1.88D+00 1.69D+00 E= -51709.6484414453 Delta-E= -0.000000018495 Rises=F Damp=F DIIS: error= 8.97D-07 at cycle 37 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414453 IErMin=20 ErrMin= 8.97D-07 ErrMax= 8.97D-07 EMaxC= 1.00D-01 BMatC= 4.31D-10 BMatP= 9.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-03-0.499D-03 0.993D-03 0.447D-02-0.634D-02-0.191D-02 Coeff-Com: 0.615D-02-0.673D-03-0.181D-01-0.288D-02 0.412D-01-0.140D-02 Coeff-Com: -0.439D-01 0.772D-02 0.617D-01-0.216D-01 0.595D-01-0.364D+00 Coeff-Com: -0.217D+00 0.150D+01 Coeff: -0.185D-03-0.499D-03 0.993D-03 0.447D-02-0.634D-02-0.191D-02 Coeff: 0.615D-02-0.673D-03-0.181D-01-0.288D-02 0.412D-01-0.140D-02 Coeff: -0.439D-01 0.772D-02 0.617D-01-0.216D-01 0.595D-01-0.364D+00 Coeff: -0.217D+00 0.150D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=5.28D-05 DE=-1.85D-08 OVMax= 0.00D+00 Cycle 38 Pass 1 IDiag 1: RMSU= 2.55D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.81D+00 CP: 3.00D+00 3.00D+00 1.96D+00 1.61D+00 2.74D+00 CP: 2.23D+00 2.10D+00 1.84D+00 E= -51709.6484414540 Delta-E= -0.000000008746 Rises=F Damp=F DIIS: error= 5.90D-07 at cycle 38 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414540 IErMin=20 ErrMin= 5.90D-07 ErrMax= 5.90D-07 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 4.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.526D-03-0.184D-03-0.251D-02 0.341D-02 0.427D-03-0.349D-02 Coeff-Com: 0.236D-03 0.157D-01-0.835D-02-0.701D-02-0.129D-01 0.369D-02 Coeff-Com: 0.488D-01-0.705D-01-0.849D-01 0.209D+00 0.134D+00-0.507D+00 Coeff-Com: -0.332D+00 0.161D+01 Coeff: 0.526D-03-0.184D-03-0.251D-02 0.341D-02 0.427D-03-0.349D-02 Coeff: 0.236D-03 0.157D-01-0.835D-02-0.701D-02-0.129D-01 0.369D-02 Coeff: 0.488D-01-0.705D-01-0.849D-01 0.209D+00 0.134D+00-0.507D+00 Coeff: -0.332D+00 0.161D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=3.27D-05 DE=-8.75D-09 OVMax= 0.00D+00 Cycle 39 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.82D+00 CP: 3.00D+00 3.00D+00 1.97D+00 1.62D+00 2.79D+00 CP: 2.36D+00 2.46D+00 2.70D+00 1.80D+00 E= -51709.6484414590 Delta-E= -0.000000004962 Rises=F Damp=F DIIS: error= 4.87D-07 at cycle 39 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414590 IErMin=20 ErrMin= 4.87D-07 ErrMax= 4.87D-07 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-04-0.295D-03 0.503D-03-0.687D-03-0.102D-02 0.153D-02 Coeff-Com: 0.483D-02 0.248D-02-0.161D-01 0.129D-02 0.169D-01-0.484D-02 Coeff-Com: -0.206D-01-0.687D-02 0.542D-02 0.126D+00 0.670D-01-0.571D+00 Coeff-Com: -0.713D-01 0.147D+01 Coeff: -0.663D-04-0.295D-03 0.503D-03-0.687D-03-0.102D-02 0.153D-02 Coeff: 0.483D-02 0.248D-02-0.161D-01 0.129D-02 0.169D-01-0.484D-02 Coeff: -0.206D-01-0.687D-02 0.542D-02 0.126D+00 0.670D-01-0.571D+00 Coeff: -0.713D-01 0.147D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.82D-07 MaxDP=2.28D-05 DE=-4.96D-09 OVMax= 0.00D+00 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -51709.6484414581 Delta-E= 0.000000000917 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 40 NSaved= 20. NSaved=20 IEnMin=19 EnMin= -51709.6484414590 IErMin=20 ErrMin= 4.54D-07 ErrMax= 4.54D-07 EMaxC= 1.00D-01 BMatC= 7.07D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-04-0.186D-03-0.558D-04 0.795D-04 0.128D-02-0.427D-02 Coeff-Com: 0.188D-02-0.118D-02 0.794D-02 0.336D-02-0.254D-01 0.225D-01 Coeff-Com: 0.518D-01-0.110D+00 0.619D-02 0.147D+00 0.678D-01-0.517D+00 Coeff-Com: -0.620D-01 0.141D+01 Coeff: -0.303D-04-0.186D-03-0.558D-04 0.795D-04 0.128D-02-0.427D-02 Coeff: 0.188D-02-0.118D-02 0.794D-02 0.336D-02-0.254D-01 0.225D-01 Coeff: 0.518D-01-0.110D+00 0.619D-02 0.147D+00 0.678D-01-0.517D+00 Coeff: -0.620D-01 0.141D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.96D-05 DE= 9.17D-10 OVMax= 0.00D+00 Cycle 41 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 E= -51709.6484414605 Delta-E= -0.000000002430 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 41 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414605 IErMin=20 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 4.76D-11 BMatP= 7.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.911D-04 0.434D-03 0.414D-03-0.138D-03-0.296D-02-0.195D-02 Coeff-Com: 0.109D-01-0.382D-02-0.123D-01 0.140D-01 0.356D-02-0.151D-01 Coeff-Com: 0.238D-01-0.404D-01-0.822D-01 0.279D+00 0.111D+00-0.776D+00 Coeff-Com: -0.246D+00 0.174D+01 Coeff: -0.911D-04 0.434D-03 0.414D-03-0.138D-03-0.296D-02-0.195D-02 Coeff: 0.109D-01-0.382D-02-0.123D-01 0.140D-01 0.356D-02-0.151D-01 Coeff: 0.238D-01-0.404D-01-0.822D-01 0.279D+00 0.111D+00-0.776D+00 Coeff: -0.246D+00 0.174D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=2.34D-05 DE=-2.43D-09 OVMax= 0.00D+00 Cycle 42 Pass 1 IDiag 1: RMSU= 1.20D-07 CP: 1.00D+00 2.02D+00 E= -51709.6484414625 Delta-E= -0.000000001979 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 42 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414625 IErMin=20 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 3.32D-11 BMatP= 4.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03 0.663D-05-0.773D-03 0.140D-02-0.507D-03 0.260D-04 Coeff-Com: -0.207D-02-0.111D-02 0.757D-02-0.956D-02-0.155D-01 0.467D-01 Coeff-Com: -0.357D-01-0.894D-02-0.529D-01 0.153D+00 0.112D+00-0.511D+00 Coeff-Com: -0.139D+00 0.146D+01 Coeff: 0.242D-03 0.663D-05-0.773D-03 0.140D-02-0.507D-03 0.260D-04 Coeff: -0.207D-02-0.111D-02 0.757D-02-0.956D-02-0.155D-01 0.467D-01 Coeff: -0.357D-01-0.894D-02-0.529D-01 0.153D+00 0.112D+00-0.511D+00 Coeff: -0.139D+00 0.146D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=1.84D-05 DE=-1.98D-09 OVMax= 0.00D+00 Cycle 43 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 2.69D+00 1.38D+00 E= -51709.6484414634 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 43 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414634 IErMin=20 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 2.74D-11 BMatP= 3.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-03-0.213D-03 0.173D-02 0.108D-02-0.649D-02 0.323D-02 Coeff-Com: 0.900D-02-0.144D-01 0.245D-02 0.185D-01-0.254D-01-0.480D-02 Coeff-Com: 0.829D-01-0.119D+00-0.154D+00 0.536D+00 0.991D-01-0.121D+01 Coeff-Com: 0.296D+00 0.148D+01 Coeff: -0.416D-03-0.213D-03 0.173D-02 0.108D-02-0.649D-02 0.323D-02 Coeff: 0.900D-02-0.144D-01 0.245D-02 0.185D-01-0.254D-01-0.480D-02 Coeff: 0.829D-01-0.119D+00-0.154D+00 0.536D+00 0.991D-01-0.121D+01 Coeff: 0.296D+00 0.148D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=2.13D-05 DE=-9.31D-10 OVMax= 0.00D+00 Cycle 44 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 3.00D+00 1.96D+00 2.17D+00 E= -51709.6484414646 Delta-E= -0.000000001251 Rises=F Damp=F DIIS: error= 2.91D-07 at cycle 44 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414646 IErMin=20 ErrMin= 2.91D-07 ErrMax= 2.91D-07 EMaxC= 1.00D-01 BMatC= 2.20D-11 BMatP= 2.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.588D-03-0.224D-02 0.567D-03-0.135D-03 0.507D-02 0.386D-02 Coeff-Com: -0.195D-01 0.186D-01 0.318D-01-0.742D-01 0.328D-01 0.282D-01 Coeff-Com: 0.103D+00-0.287D+00-0.324D-01 0.629D+00-0.611D-01-0.167D+01 Coeff-Com: 0.397D+00 0.190D+01 Coeff: 0.588D-03-0.224D-02 0.567D-03-0.135D-03 0.507D-02 0.386D-02 Coeff: -0.195D-01 0.186D-01 0.318D-01-0.742D-01 0.328D-01 0.282D-01 Coeff: 0.103D+00-0.287D+00-0.324D-01 0.629D+00-0.611D-01-0.167D+01 Coeff: 0.397D+00 0.190D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.37D-07 MaxDP=3.40D-05 DE=-1.25D-09 OVMax= 0.00D+00 Cycle 45 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -51709.6484414666 Delta-E= -0.000000001935 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 45 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414666 IErMin=20 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03-0.864D-03 0.217D-02-0.165D-02-0.282D-02 0.663D-02 Coeff-Com: -0.143D-02-0.620D-02-0.961D-02 0.489D-01-0.288D-01-0.124D-01 Coeff-Com: 0.313D-01-0.206D+00 0.189D+00 0.550D+00-0.761D+00-0.929D+00 Coeff-Com: 0.653D+00 0.148D+01 Coeff: 0.185D-03-0.864D-03 0.217D-02-0.165D-02-0.282D-02 0.663D-02 Coeff: -0.143D-02-0.620D-02-0.961D-02 0.489D-01-0.288D-01-0.124D-01 Coeff: 0.313D-01-0.206D+00 0.189D+00 0.550D+00-0.761D+00-0.929D+00 Coeff: 0.653D+00 0.148D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.64D-07 MaxDP=3.66D-05 DE=-1.94D-09 OVMax= 0.00D+00 Cycle 46 Pass 1 IDiag 1: RMSU= 2.62D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -51709.6484414675 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 46 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414675 IErMin=20 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 1.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.541D-03 0.597D-03-0.229D-02-0.227D-02 0.604D-02-0.345D-02 Coeff-Com: -0.358D-02 0.915D-02-0.146D-01 0.371D-02-0.994D-02 0.736D-01 Coeff-Com: -0.110D+00-0.158D+00 0.309D+00 0.623D+00-0.553D+00-0.998D+00 Coeff-Com: 0.352D+00 0.148D+01 Coeff: 0.541D-03 0.597D-03-0.229D-02-0.227D-02 0.604D-02-0.345D-02 Coeff: -0.358D-02 0.915D-02-0.146D-01 0.371D-02-0.994D-02 0.736D-01 Coeff: -0.110D+00-0.158D+00 0.309D+00 0.623D+00-0.553D+00-0.998D+00 Coeff: 0.352D+00 0.148D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=3.31D-05 DE=-8.73D-10 OVMax= 0.00D+00 Cycle 47 Pass 1 IDiag 1: RMSU= 2.73D-07 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.20D+00 E= -51709.6484414684 Delta-E= -0.000000000902 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 47 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414684 IErMin=20 ErrMin= 1.04D-07 ErrMax= 1.04D-07 EMaxC= 1.00D-01 BMatC= 4.90D-12 BMatP= 9.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-03 0.159D-03 0.623D-04 0.221D-02-0.681D-02-0.608D-02 Coeff-Com: 0.322D-01-0.280D-01-0.280D-01 0.149D-01 0.878D-01 0.724D-01 Coeff-Com: -0.267D+00-0.295D+00 0.686D+00 0.500D+00-0.576D+00-0.799D+00 Coeff-Com: 0.397D-01 0.157D+01 Coeff: -0.510D-03 0.159D-03 0.623D-04 0.221D-02-0.681D-02-0.608D-02 Coeff: 0.322D-01-0.280D-01-0.280D-01 0.149D-01 0.878D-01 0.724D-01 Coeff: -0.267D+00-0.295D+00 0.686D+00 0.500D+00-0.576D+00-0.799D+00 Coeff: 0.397D-01 0.157D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.96D-07 MaxDP=2.36D-05 DE=-9.02D-10 OVMax= 0.00D+00 Cycle 48 Pass 1 IDiag 1: RMSU= 5.39D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.62D+00 E= -51709.6484414692 Delta-E= -0.000000000829 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 48 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414692 IErMin=20 ErrMin= 7.94D-08 ErrMax= 7.94D-08 EMaxC= 1.00D-01 BMatC= 2.56D-12 BMatP= 4.90D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-03 0.647D-03-0.111D-03 0.760D-03-0.646D-02 0.829D-02 Coeff-Com: 0.492D-02-0.192D-01 0.699D-02-0.887D-02 0.740D-01 0.183D-01 Coeff-Com: -0.180D+00-0.136D+00 0.247D+00 0.313D+00-0.163D+00-0.643D+00 Coeff-Com: 0.987D-01 0.139D+01 Coeff: -0.130D-03 0.647D-03-0.111D-03 0.760D-03-0.646D-02 0.829D-02 Coeff: 0.492D-02-0.192D-01 0.699D-02-0.887D-02 0.740D-01 0.183D-01 Coeff: -0.180D+00-0.136D+00 0.247D+00 0.313D+00-0.163D+00-0.643D+00 Coeff: 0.987D-01 0.139D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.65D-07 MaxDP=1.31D-05 DE=-8.29D-10 OVMax= 0.00D+00 Cycle 49 Pass 1 IDiag 1: RMSU= 8.78D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.03D+00 2.58D+00 E= -51709.6484414698 Delta-E= -0.000000000568 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 49 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414698 IErMin=20 ErrMin= 6.30D-08 ErrMax= 6.30D-08 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.830D-03-0.237D-02 0.515D-02 0.357D-02-0.211D-01 0.234D-01 Coeff-Com: 0.113D-01-0.537D-02-0.831D-01-0.708D-02 0.226D+00 0.585D-01 Coeff-Com: -0.512D+00-0.131D+00 0.510D+00 0.334D+00-0.338D+00-0.678D+00 Coeff-Com: 0.377D+00 0.123D+01 Coeff: 0.830D-03-0.237D-02 0.515D-02 0.357D-02-0.211D-01 0.234D-01 Coeff: 0.113D-01-0.537D-02-0.831D-01-0.708D-02 0.226D+00 0.585D-01 Coeff: -0.512D+00-0.131D+00 0.510D+00 0.334D+00-0.338D+00-0.678D+00 Coeff: 0.377D+00 0.123D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=9.35D-08 MaxDP=7.21D-06 DE=-5.68D-10 OVMax= 0.00D+00 Cycle 50 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.23D+00 3.00D+00 1.49D+00 E= -51709.6484414701 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 5.42D-08 at cycle 50 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414701 IErMin=20 ErrMin= 5.42D-08 ErrMax= 5.42D-08 EMaxC= 1.00D-01 BMatC= 9.30D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-04-0.305D-02 0.312D-02 0.616D-02-0.198D-01 0.142D-01 Coeff-Com: -0.115D-01 0.511D-01-0.163D-01-0.126D+00 0.163D-02 0.391D+00 Coeff-Com: -0.559D-01-0.450D+00-0.821D-01 0.495D+00 0.333D+00-0.935D+00 Coeff-Com: -0.651D+00 0.206D+01 Coeff: -0.635D-04-0.305D-02 0.312D-02 0.616D-02-0.198D-01 0.142D-01 Coeff: -0.115D-01 0.511D-01-0.163D-01-0.126D+00 0.163D-02 0.391D+00 Coeff: -0.559D-01-0.450D+00-0.821D-01 0.495D+00 0.333D+00-0.935D+00 Coeff: -0.651D+00 0.206D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.64D-08 MaxDP=5.50D-06 DE=-3.49D-10 OVMax= 0.00D+00 Cycle 51 Pass 1 IDiag 1: RMSU= 2.31D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.40D+00 3.00D+00 1.85D+00 CP: 2.05D+00 E= -51709.6484414708 Delta-E= -0.000000000669 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 51 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414708 IErMin=20 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 6.03D-13 BMatP= 9.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02-0.421D-03 0.430D-02-0.374D-02-0.701D-02 0.425D-02 Coeff-Com: 0.187D-01 0.128D-01-0.545D-01-0.417D-01 0.121D+00 0.440D-01 Coeff-Com: -0.805D-01-0.903D-01 0.908D-02 0.207D+00-0.140D-01-0.377D+00 Coeff-Com: -0.363D+00 0.161D+01 Coeff: -0.101D-02-0.421D-03 0.430D-02-0.374D-02-0.701D-02 0.425D-02 Coeff: 0.187D-01 0.128D-01-0.545D-01-0.417D-01 0.121D+00 0.440D-01 Coeff: -0.805D-01-0.903D-01 0.908D-02 0.207D+00-0.140D-01-0.377D+00 Coeff: -0.363D+00 0.161D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.98D-08 MaxDP=3.10D-06 DE=-6.69D-10 OVMax= 0.00D+00 Cycle 52 Pass 1 IDiag 1: RMSU= 9.94D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.50D+00 3.00D+00 2.04D+00 CP: 2.75D+00 1.96D+00 E= -51709.6484414711 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 52 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414711 IErMin=20 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 4.43D-13 BMatP= 6.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.671D-03 0.937D-03-0.391D-02 0.744D-02-0.118D-01 Coeff-Com: 0.230D-02 0.212D-01-0.150D-01-0.318D-01 0.423D-01 0.429D-01 Coeff-Com: -0.647D-01-0.582D-01 0.326D-01 0.196D+00 0.411D-01-0.655D+00 Coeff-Com: 0.277D-01 0.142D+01 Coeff: -0.244D-03 0.671D-03 0.937D-03-0.391D-02 0.744D-02-0.118D-01 Coeff: 0.230D-02 0.212D-01-0.150D-01-0.318D-01 0.423D-01 0.429D-01 Coeff: -0.647D-01-0.582D-01 0.326D-01 0.196D+00 0.411D-01-0.655D+00 Coeff: 0.277D-01 0.142D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=2.16D-06 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 53 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.55D+00 3.00D+00 2.17D+00 CP: 3.00D+00 2.78D+00 2.01D+00 E= -51709.6484414712 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 3.58D-08 at cycle 53 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414712 IErMin=20 ErrMin= 3.58D-08 ErrMax= 3.58D-08 EMaxC= 1.00D-01 BMatC= 3.37D-13 BMatP= 4.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.115D-02 0.638D-03-0.455D-02 0.639D-02-0.898D-02 Coeff-Com: 0.508D-02 0.196D-01-0.475D-02-0.542D-01-0.130D-02 0.600D-01 Coeff-Com: 0.835D-01-0.163D+00-0.142D+00 0.246D+00 0.666D+00-0.145D+01 Coeff-Com: -0.331D+00 0.207D+01 Coeff: 0.101D-02-0.115D-02 0.638D-03-0.455D-02 0.639D-02-0.898D-02 Coeff: 0.508D-02 0.196D-01-0.475D-02-0.542D-01-0.130D-02 0.600D-01 Coeff: 0.835D-01-0.163D+00-0.142D+00 0.246D+00 0.666D+00-0.145D+01 Coeff: -0.331D+00 0.207D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=4.84D-08 MaxDP=2.49D-06 DE=-8.73D-11 OVMax= 0.00D+00 Cycle 54 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 3.00D+00 2.31D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -51709.6484414713 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 2.97D-08 at cycle 54 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414713 IErMin=20 ErrMin= 2.97D-08 ErrMax= 2.97D-08 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.37D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.266D-02 0.445D-02-0.481D-02 0.133D-01-0.118D-01-0.258D-01 Coeff-Com: 0.360D-01 0.570D-01-0.809D-01-0.652D-01 0.690D-01 0.115D+00 Coeff-Com: -0.722D-01-0.193D+00-0.127D-01 0.622D+00-0.318D+00-0.100D+01 Coeff-Com: 0.447D+00 0.143D+01 Coeff: -0.266D-02 0.445D-02-0.481D-02 0.133D-01-0.118D-01-0.258D-01 Coeff: 0.360D-01 0.570D-01-0.809D-01-0.652D-01 0.690D-01 0.115D+00 Coeff: -0.722D-01-0.193D+00-0.127D-01 0.622D+00-0.318D+00-0.100D+01 Coeff: 0.447D+00 0.143D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.94D-08 MaxDP=2.27D-06 DE=-1.46D-10 OVMax= 0.00D+00 Cycle 55 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.63D+00 3.00D+00 2.41D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.22D+00 E= -51709.6484414718 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 55 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -51709.6484414718 IErMin=20 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 2.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-6.92D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-7.00D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.25D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.38D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.43D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.114D-01 0.177D-01 0.186D-01-0.623D-02-0.363D-01-0.349D-01 Coeff-Com: 0.100D+00 0.919D-01-0.194D+00-0.513D+00 0.116D+01 0.338D+00 Coeff-Com: -0.170D+01 0.495D-01 0.172D+01 Coeff: -0.114D-01 0.177D-01 0.186D-01-0.623D-02-0.363D-01-0.349D-01 Coeff: 0.100D+00 0.919D-01-0.194D+00-0.513D+00 0.116D+01 0.338D+00 Coeff: -0.170D+01 0.495D-01 0.172D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.43D-08 MaxDP=2.19D-06 DE=-5.24D-10 OVMax= 0.00D+00 Cycle 56 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.65D+00 3.00D+00 2.48D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.83D+00 E= -51709.6484414723 Delta-E= -0.000000000495 Rises=F Damp=F DIIS: error= 2.10D-08 at cycle 56 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414723 IErMin=16 ErrMin= 2.10D-08 ErrMax= 2.10D-08 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-6.02D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.127D-02 0.509D-02-0.249D-02 0.777D-03-0.153D-01-0.125D-01 Coeff-Com: 0.496D-01 0.278D-01-0.107D+00-0.239D-01 0.272D+00-0.768D-01 Coeff-Com: -0.399D+00-0.258D+00 0.154D+01 Coeff: 0.127D-02 0.509D-02-0.249D-02 0.777D-03-0.153D-01-0.125D-01 Coeff: 0.496D-01 0.278D-01-0.107D+00-0.239D-01 0.272D+00-0.768D-01 Coeff: -0.399D+00-0.258D+00 0.154D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.41D-08 MaxDP=1.67D-06 DE=-4.95D-10 OVMax= 0.00D+00 Cycle 57 Pass 1 IDiag 1: RMSU= 8.10D-09 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.67D+00 3.00D+00 2.52D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.37D+00 2.59D+00 E= -51709.6484414727 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 57 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414727 IErMin=16 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 9.54D-14 BMatP= 1.18D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.71D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.794D-02-0.246D-03 0.184D-01 0.172D-01-0.676D-01-0.442D-01 Coeff-Com: 0.184D+00 0.256D+00-0.859D+00-0.126D+00 0.128D+01-0.913D-01 Coeff-Com: -0.168D+01 0.450D+00 0.167D+01 Coeff: -0.794D-02-0.246D-03 0.184D-01 0.172D-01-0.676D-01-0.442D-01 Coeff: 0.184D+00 0.256D+00-0.859D+00-0.126D+00 0.128D+01-0.913D-01 Coeff: -0.168D+01 0.450D+00 0.167D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=2.19D-06 DE=-3.35D-10 OVMax= 0.00D+00 Cycle 58 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.69D+00 3.00D+00 2.56D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.97D+00 3.00D+00 2.20D+00 E= -51709.6484414727 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.45D-08 at cycle 58 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414727 IErMin=16 ErrMin= 1.45D-08 ErrMax= 1.45D-08 EMaxC= 1.00D-01 BMatC= 6.55D-14 BMatP= 9.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.17D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.386D-02-0.174D-01 0.183D-01 0.380D-01-0.887D-01-0.316D-01 Coeff-Com: 0.171D+00-0.125D-01-0.224D+00-0.763D-01 0.383D+00 0.502D+00 Coeff-Com: -0.137D+01-0.362D+00 0.206D+01 Coeff: 0.386D-02-0.174D-01 0.183D-01 0.380D-01-0.887D-01-0.316D-01 Coeff: 0.171D+00-0.125D-01-0.224D+00-0.763D-01 0.383D+00 0.502D+00 Coeff: -0.137D+01-0.362D+00 0.206D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=3.29D-08 MaxDP=2.48D-06 DE=-4.37D-11 OVMax= 0.00D+00 Cycle 59 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.71D+00 3.00D+00 2.59D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.31D+00 E= -51709.6484414729 Delta-E= -0.000000000175 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 59 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414729 IErMin=16 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 4.29D-14 BMatP= 6.55D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.09D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.153D-01 0.959D-02 0.503D-01-0.318D-01-0.107D+00-0.326D-01 Coeff-Com: 0.432D+00-0.545D-01-0.716D+00 0.204D+00 0.118D+01-0.710D+00 Coeff-Com: -0.120D+01 0.668D+00 0.132D+01 Coeff: -0.153D-01 0.959D-02 0.503D-01-0.318D-01-0.107D+00-0.326D-01 Coeff: 0.432D+00-0.545D-01-0.716D+00 0.204D+00 0.118D+01-0.710D+00 Coeff: -0.120D+01 0.668D+00 0.132D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=1.79D-06 DE=-1.75D-10 OVMax= 0.00D+00 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -51709.6484414732 Delta-E= -0.000000000291 Rises=F Damp=F DIIS: error= 7.63D-09 at cycle 60 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414732 IErMin=16 ErrMin= 7.63D-09 ErrMax= 7.63D-09 EMaxC= 1.00D-01 BMatC= 2.83D-14 BMatP= 4.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.69D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.100D-01-0.204D-02 0.393D-01 0.313D-01-0.162D+00 0.814D-01 Coeff-Com: 0.212D+00-0.928D-01-0.355D+00-0.258D-01 0.855D+00 0.422D-01 Coeff-Com: -0.141D+01 0.192D+00 0.160D+01 Coeff: -0.100D-01-0.204D-02 0.393D-01 0.313D-01-0.162D+00 0.814D-01 Coeff: 0.212D+00-0.928D-01-0.355D+00-0.258D-01 0.855D+00 0.422D-01 Coeff: -0.141D+01 0.192D+00 0.160D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=1.56D-06 DE=-2.91D-10 OVMax= 0.00D+00 Cycle 61 Pass 1 IDiag 1: RMSU= 2.22D-08 CP: 1.00D+00 E= -51709.6484414735 Delta-E= -0.000000000349 Rises=F Damp=F DIIS: error= 5.80D-09 at cycle 61 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414735 IErMin=16 ErrMin= 5.80D-09 ErrMax= 5.80D-09 EMaxC= 1.00D-01 BMatC= 1.71D-14 BMatP= 2.83D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.182D-01 0.193D-01 0.555D-01-0.275D-01-0.217D+00 0.173D+00 Coeff-Com: 0.291D+00-0.246D+00-0.532D+00 0.468D+00 0.686D+00-0.637D+00 Coeff-Com: -0.748D+00 0.399D+00 0.133D+01 Coeff: -0.182D-01 0.193D-01 0.555D-01-0.275D-01-0.217D+00 0.173D+00 Coeff: 0.291D+00-0.246D+00-0.532D+00 0.468D+00 0.686D+00-0.637D+00 Coeff: -0.748D+00 0.399D+00 0.133D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=1.03D-06 DE=-3.49D-10 OVMax= 0.00D+00 Cycle 62 Pass 1 IDiag 1: RMSU= 2.33D-09 CP: 1.00D+00 1.70D+00 E= -51709.6484414741 Delta-E= -0.000000000597 Rises=F Damp=F DIIS: error= 3.91D-09 at cycle 62 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -51709.6484414741 IErMin=16 ErrMin= 3.91D-09 ErrMax= 3.91D-09 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 1.71D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.71D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.604D-02-0.241D-01 0.861D-01-0.763D-01-0.267D-01 0.580D-01 Coeff-Com: 0.631D-01-0.117D+00-0.151D+00 0.150D+00 0.367D+00-0.261D+00 Coeff-Com: -0.604D+00 0.210D+00 0.133D+01 Coeff: -0.604D-02-0.241D-01 0.861D-01-0.763D-01-0.267D-01 0.580D-01 Coeff: 0.631D-01-0.117D+00-0.151D+00 0.150D+00 0.367D+00-0.261D+00 Coeff: -0.604D+00 0.210D+00 0.133D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=6.82D-07 DE=-5.97D-10 OVMax= 0.00D+00 Cycle 63 Pass 1 IDiag 1: RMSU= 1.45D-09 CP: 1.00D+00 2.19D+00 2.29D+00 E= -51709.6484414740 Delta-E= 0.000000000073 Rises=F Damp=F DIIS: error= 3.48D-09 at cycle 63 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -51709.6484414741 IErMin=16 ErrMin= 3.48D-09 ErrMax= 3.48D-09 EMaxC= 1.00D-01 BMatC= 6.95D-15 BMatP= 1.06D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.54D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.264D-01 0.768D-01-0.389D-01-0.108D+00 0.463D-01 0.141D+00 Coeff-Com: 0.144D-01-0.187D+00-0.162D+00 0.352D+00 0.226D+00-0.379D+00 Coeff-Com: -0.588D+00 0.472D+00 0.116D+01 Coeff: -0.264D-01 0.768D-01-0.389D-01-0.108D+00 0.463D-01 0.141D+00 Coeff: 0.144D-01-0.187D+00-0.162D+00 0.352D+00 0.226D+00-0.379D+00 Coeff: -0.588D+00 0.472D+00 0.116D+01 Gap= 0.220 Goal= None Shift= 0.000 RMSDP=7.48D-09 MaxDP=4.54D-07 DE= 7.28D-11 OVMax= 0.00D+00 SCF Done: E(RHF) = -51709.6484415 A.U. after 63 cycles Convg = 0.7482D-08 -V/T = 2.0004 S**2 = 0.0000 KE= 5.168766443960D+04 PE=-1.558518795589D+05 EE= 3.620548201030D+04 Leave Link 502 at Tue Jul 22 19:06:00 2008, MaxMem= 1009254400 cpu: 5386.8 (Enter /share/apps//g03/l801.exe) ExpMin= 1.04D-01 ExpMax= 4.74D+03 ExpMxC= 4.74D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Largest valence mixing into a core orbital is 1.32D-03 Largest core mixing into a valence orbital is 1.44D-03 Range of M.O.s used for correlation: 187 305 NBasis= 305 NAE= 256 NBE= 256 NFC= 186 NFV= 0 NROrb= 119 NOA= 70 NOB= 70 NVA= 49 NVB= 49 Leave Link 801 at Tue Jul 22 19:06:15 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l804.exe) Closed-shell transformation, MDV= 1009254400 ITran=3 ISComp=1. Direct transformation and sort for antisymmetrization. JobTyp= 0 Pass 1: I= 1 to 67. JobTyp= 0 Pass 2: I= 68 to 70. DTSort: JobTyp= 0 ITran= 3. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1448876291D+00 E2= -0.1581158825D+00 alpha-beta T2 = 0.6570005469D+00 E2= -0.7563802552D+00 beta-beta T2 = 0.1448876291D+00 E2= -0.1581158825D+00 ANorm= 0.1395269080D+01 E2= -0.1072612020D+01 EUMP2= -0.51710721053494D+05 Leave Link 804 at Tue Jul 22 19:25:51 2008, MaxMem= 1009254400 cpu: 4459.6 (Enter /share/apps//g03/l914.exe) RHF ground state MDV=1009254400 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 400 initial guesses have been made. Convergence on wavefunction: 0.000001000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-06 SkipCon=T Conv= 1.00D-06. Max sub-space: 800 roots to seek: 400 dimension of matrix: 6860 Iteration 1 Dimension 400 NMult 400 New state 1 was old state 26 New state 2 was old state 25 New state 3 was old state 28 New state 4 was old state 2 New state 5 was old state 3 New state 6 was old state 11 New state 7 was old state 2 New state 8 was old state 7 New state 9 was old state 5 New state 10 was old state 1 New state 11 was old state 35 New state 12 was old state 18 New state 13 was old state 4 New state 14 was old state 16 New state 15 was old state 9 New state 16 was old state 12 New state 17 was old state 5 New state 18 was old state 31 New state 19 was old state 3 New state 20 was old state 8 New state 21 was old state 18 New state 22 was old state 91 New state 23 was old state 19 New state 24 was old state 12 New state 25 was old state 13 New state 26 was old state 40 New state 27 was old state 55 New state 28 was old state 45 New state 29 was old state 15 New state 30 was old state 115 New state 31 was old state 51 New state 32 was old state 8 New state 33 was old state 35 New state 34 was old state 53 New state 35 was old state 8 New state 36 was old state 320 New state 37 was old state 343 New state 38 was old state 31 New state 39 was old state 14 New state 40 was old state 28 New state 41 was old state 106 New state 42 was old state 85 New state 43 was old state 78 New state 44 was old state 178 New state 45 was old state 50 New state 46 was old state 68 New state 47 was old state 53 New state 48 was old state 92 New state 49 was old state 77 New state 50 was old state 81 New state 51 was old state 94 New state 52 was old state 72 New state 53 was old state 152 New state 54 was old state 152 New state 55 was old state 42 New state 56 was old state 14 New state 57 was old state 60 New state 58 was old state 171 New state 59 was old state 74 New state 60 was old state 95 New state 61 was old state 15 New state 62 was old state 79 New state 63 was old state 140 New state 64 was old state 36 New state 65 was old state 46 New state 66 was old state 14 New state 67 was old state 206 New state 68 was old state 171 New state 69 was old state 138 New state 70 was old state 6 New state 71 was old state 130 New state 72 was old state 118 New state 73 was old state 130 New state 74 was old state 38 New state 75 was old state 103 New state 76 was old state 138 New state 77 was old state 33 New state 78 was old state 44 New state 79 was old state 91 New state 80 was old state 6 New state 81 was old state 44 New state 82 was old state 222 New state 83 was old state 54 New state 84 was old state 72 New state 85 was old state 149 New state 86 was old state 104 New state 87 was old state 65 New state 88 was old state 158 New state 89 was old state 88 New state 90 was old state 160 New state 91 was old state 136 New state 92 was old state 43 New state 93 was old state 57 New state 94 was old state 188 New state 95 was old state 52 New state 96 was old state 150 New state 97 was old state 191 New state 99 was old state 209 New state 100 was old state 148 Excitation Energies [eV] at current iteration: Root 1 : 1.497848832007891 Root 2 : 1.575777093393260 Root 3 : 1.666693263761631 Root 4 : 1.795011371645050 Root 5 : 2.045049114549417 Root 6 : 2.190722780015417 Root 7 : 2.267275798177822 Root 8 : 2.269835329968171 Root 9 : 2.343229782728933 Root 10 : 2.350166986273357 Root 11 : 2.571413552184505 Root 12 : 2.607875453916288 Root 13 : 2.641006601283333 Root 14 : 2.644574363171027 Root 15 : 2.692025080247636 Root 16 : 2.751874030949619 Root 17 : 2.764356149846091 Root 18 : 2.775964802242964 Root 19 : 2.820612616105671 Root 20 : 2.846322105415867 Root 21 : 2.928872298778318 Root 22 : 2.930745758192980 Root 23 : 2.951756707803379 Root 24 : 2.961915361850572 Root 25 : 3.007043872960537 Root 26 : 3.039706065367778 Root 27 : 3.041474655357338 Root 28 : 3.059321333101940 Root 29 : 3.088954063044778 Root 30 : 3.098420263125406 Root 31 : 3.128920812522065 Root 32 : 3.148845976377000 Root 33 : 3.181860413585115 Root 34 : 3.186131663347740 Root 35 : 3.187953637281671 Root 36 : 3.194402053710283 Root 37 : 3.252057127448366 Root 38 : 3.265170777599391 Root 39 : 3.268147686989590 Root 40 : 3.306071353170009 Root 41 : 3.344050673237526 Root 42 : 3.357827331948777 Root 43 : 3.397674034040581 Root 44 : 3.418362613294079 Root 45 : 3.429542556041449 Root 46 : 3.434979689351967 Root 47 : 3.458436225764172 Root 48 : 3.478534078300287 Root 49 : 3.493943953676578 Root 50 : 3.540004696833819 Root 51 : 3.547135583143298 Root 52 : 3.560920403795677 Root 53 : 3.585293092946813 Root 54 : 3.588394899185149 Root 55 : 3.589575455798189 Root 56 : 3.608413105431728 Root 57 : 3.615266604749182 Root 58 : 3.625042719554950 Root 59 : 3.649670168243681 Root 60 : 3.678176841303593 Root 61 : 3.681868108049733 Root 62 : 3.684955979356697 Root 63 : 3.705171144420586 Root 64 : 3.723075355854101 Root 65 : 3.726041962424762 Root 66 : 3.745795956477395 Root 67 : 3.766607628700827 Root 68 : 3.779049781817452 Root 69 : 3.786516569262660 Root 70 : 3.814686394474287 Root 71 : 3.835776825199291 Root 72 : 3.848713756163158 Root 73 : 3.852281220556796 Root 74 : 3.866678616936845 Root 75 : 3.885090919571693 Root 76 : 3.895901703706787 Root 77 : 3.923890723517233 Root 78 : 3.944589698660654 Root 79 : 3.963096760801985 Root 80 : 3.968296689542461 Root 81 : 3.986695451741439 Root 82 : 4.008536968892064 Root 83 : 4.056875953029559 Root 84 : 4.064397207057009 Root 85 : 4.090445426690262 Root 86 : 4.095453963609379 Root 87 : 4.115001941600096 Root 88 : 4.119700962045751 Root 89 : 4.123748112202191 Root 90 : 4.131183972774816 Root 91 : 4.141935751815798 Root 92 : 4.155056654703321 Root 93 : 4.192037178641788 Root 94 : 4.204256268350865 Root 95 : 4.212089424928073 Root 96 : 4.261215353547172 Root 97 : 4.273698277875497 Root 98 : 4.297778089052969 Root 99 : 4.306076771587205 Root 100 : 4.319218222799338 Root 101 : 4.341418627529775 Root 102 : 4.343000983923360 Root 103 : 4.346442188748473 Root 104 : 4.356370515360193 Root 105 : 4.375384185015065 Root 106 : 4.376659573126473 Root 107 : 4.385531594752622 Root 108 : 4.389812235551126 Root 109 : 4.418200481370035 Root 110 : 4.431759106950617 Root 111 : 4.434739525876044 Root 112 : 4.455262295319778 Root 113 : 4.456430543145309 Root 114 : 4.492048400418939 Root 115 : 4.495789858048388 Root 116 : 4.516925056634747 Root 117 : 4.522326058147494 Root 118 : 4.528693005562995 Root 119 : 4.532823706201071 Root 120 : 4.538080072733865 Root 121 : 4.543336194765413 Root 122 : 4.570052709713199 Root 123 : 4.577069347546897 Root 124 : 4.582852593515343 Root 125 : 4.595120175568542 Root 126 : 4.603765687384546 Root 127 : 4.607596276247659 Root 128 : 4.611045112531955 Root 129 : 4.629008017348943 Root 130 : 4.632935971813897 Root 131 : 4.643614732717444 Root 132 : 4.648963443594532 Root 133 : 4.659828584812150 Root 134 : 4.662945053938291 Root 135 : 4.667181178676360 Root 136 : 4.699783355101891 Root 137 : 4.707844176994285 Root 138 : 4.715433852271563 Root 139 : 4.724908840917398 Root 140 : 4.730983109159833 Root 141 : 4.745345383836614 Root 142 : 4.747212513838480 Root 143 : 4.786301890513057 Root 144 : 4.797350940585872 Root 145 : 4.819921146697365 Root 146 : 4.835019366902566 Root 147 : 4.837545753481143 Root 148 : 4.842826023307664 Root 149 : 4.880619046330453 Root 150 : 4.892540652775707 Root 151 : 4.893891035015331 Root 152 : 4.914921371211957 Root 153 : 4.925372131365270 Root 154 : 4.938494339903117 Root 155 : 4.943096054294903 Root 156 : 4.955763174595561 Root 157 : 4.973149606275776 Root 158 : 4.974410014227059 Root 159 : 4.985938924451826 Root 160 : 5.044958538481045 Root 161 : 5.049107549639854 Root 162 : 5.051541255659999 Root 163 : 5.070030592500562 Root 164 : 5.078953167298929 Root 165 : 5.091161442244204 Root 166 : 5.092800322752193 Root 167 : 5.094805680308761 Root 168 : 5.120275010493149 Root 169 : 5.139724402825088 Root 170 : 5.158616253629790 Root 171 : 5.173069131349806 Root 172 : 5.175000149571726 Root 173 : 5.177097223880809 Root 174 : 5.200263468206974 Root 175 : 5.214620465109624 Root 176 : 5.227257947855162 Root 177 : 5.245815051398435 Root 178 : 5.247056821612944 Root 179 : 5.255764814172839 Root 180 : 5.275787375077681 Root 181 : 5.284985080005346 Root 182 : 5.285931061013593 Root 183 : 5.288412954815594 Root 184 : 5.303960835716937 Root 185 : 5.332342968126998 Root 186 : 5.333677431951619 Root 187 : 5.363873161508838 Root 188 : 5.366448707643008 Root 189 : 5.366487127857981 Root 190 : 5.372300174864380 Root 191 : 5.390209233650116 Root 192 : 5.391786054382673 Root 193 : 5.401698755791093 Root 194 : 5.411313046246270 Root 195 : 5.415614260338604 Root 196 : 5.456025441202652 Root 197 : 5.465526522815205 Root 198 : 5.480559377028220 Root 199 : 5.481451474681027 Root 200 : 5.488720814764663 Root 201 : 5.492723019572383 Root 202 : 5.529832939439471 Root 203 : 5.532501568687674 Root 204 : 5.534230834772848 Root 205 : 5.536494983452716 Root 206 : 5.539636133067039 Root 207 : 5.566422538608066 Root 208 : 5.589220961347247 Root 209 : 5.591181891480033 Root 210 : 5.597292808993757 Root 211 : 5.602756367970281 Root 212 : 5.613281019615868 Root 213 : 5.618861276162257 Root 214 : 5.637917389402456 Root 215 : 5.654122166504370 Root 216 : 5.654312047332078 Root 217 : 5.671344964650355 Root 218 : 5.687487857910245 Root 219 : 5.692158609376418 Root 220 : 5.694036594731918 Root 221 : 5.709526419792899 Root 222 : 5.722528416566789 Root 223 : 5.742121964338738 Root 224 : 5.757002503744547 Root 225 : 5.778138081610635 Root 226 : 5.782277389369106 Root 227 : 5.797868980241442 Root 228 : 5.808520651058702 Root 229 : 5.827894963293805 Root 230 : 5.836121836846453 Root 231 : 5.844218154913476 Root 232 : 5.849539044176367 Root 233 : 5.857032850169963 Root 234 : 5.883224804661513 Root 235 : 5.886497421314225 Root 236 : 5.896082759344123 Root 237 : 5.897785264267561 Root 238 : 5.904003163646006 Root 239 : 5.943077071694802 Root 240 : 5.950472690351211 Root 241 : 5.951803590956858 Root 242 : 5.956902805981416 Root 243 : 5.966441272413197 Root 244 : 5.966859253898345 Root 245 : 5.981206115369353 Root 246 : 5.992808994873785 Root 247 : 6.010512772517300 Root 248 : 6.030928239978370 Root 249 : 6.038243595056544 Root 250 : 6.061704347623126 Root 251 : 6.080571874981875 Root 252 : 6.083044636518472 Root 253 : 6.104821038525138 Root 254 : 6.109182288037647 Root 255 : 6.122802317145009 Root 256 : 6.128803939547040 Root 257 : 6.138909748295949 Root 258 : 6.139708128076699 Root 259 : 6.141492200698639 Root 260 : 6.152840148512227 Root 261 : 6.155050038088023 Root 262 : 6.178006340747081 Root 263 : 6.225207856831381 Root 264 : 6.238518537333338 Root 265 : 6.240531519148853 Root 266 : 6.253208752084270 Root 267 : 6.254988782702871 Root 268 : 6.263469440937711 Root 269 : 6.268814779572036 Root 270 : 6.271786108909023 Root 271 : 6.278657686976064 Root 272 : 6.295477696900116 Root 273 : 6.311912110258459 Root 274 : 6.313575799510165 Root 275 : 6.327615533053752 Root 276 : 6.338227023701511 Root 277 : 6.338738528852597 Root 278 : 6.352399581093700 Root 279 : 6.353680742951306 Root 280 : 6.371869104595228 Root 281 : 6.381860816969954 Root 282 : 6.395029971600810 Root 283 : 6.406021151121904 Root 284 : 6.413644834515478 Root 285 : 6.437361397829886 Root 286 : 6.444783589301259 Root 287 : 6.474623087850833 Root 288 : 6.474885928553529 Root 289 : 6.476493220422288 Root 290 : 6.477640462349189 Root 291 : 6.489711789893643 Root 292 : 6.513459574879274 Root 293 : 6.527732649754366 Root 294 : 6.543458850057658 Root 295 : 6.546057515613098 Root 296 : 6.549872641578298 Root 297 : 6.557750007920867 Root 298 : 6.573404056198730 Root 299 : 6.577826946669695 Root 300 : 6.579107033455462 Root 301 : 6.581231163646378 Root 302 : 6.584040852242686 Root 303 : 6.586248248432478 Root 304 : 6.609669376202941 Root 305 : 6.613599625726327 Root 306 : 6.617166223449370 Root 307 : 6.628216854870703 Root 308 : 6.638313427354825 Root 309 : 6.654246595919553 Root 310 : 6.667994128739738 Root 311 : 6.674462844997233 Root 312 : 6.676805552559593 Root 313 : 6.690466059836430 Root 314 : 6.692342772025086 Root 315 : 6.693720507706247 Root 316 : 6.695037116699260 Root 317 : 6.702288701470827 Root 318 : 6.713669409056406 Root 319 : 6.725926252073876 Root 320 : 6.735064711722582 Root 321 : 6.735641429199595 Root 322 : 6.767773811019855 Root 323 : 6.772562390513347 Root 324 : 6.776314135257328 Root 325 : 6.784656894230838 Root 326 : 6.789786741911993 Root 327 : 6.806401105202545 Root 328 : 6.810097149227824 Root 329 : 6.841342138400560 Root 330 : 6.843932329794507 Root 331 : 6.846629032675544 Root 332 : 6.866912862911786 Root 333 : 6.870090523002552 Root 334 : 6.877050958967875 Root 335 : 6.882274127805897 Root 336 : 6.887443575274658 Root 337 : 6.908269057476583 Root 338 : 6.915124703048701 Root 339 : 6.922545570689764 Root 340 : 6.928768627652144 Root 341 : 6.929511412711361 Root 342 : 6.935414670555473 Root 343 : 6.946040298509355 Root 344 : 6.950479999199269 Root 345 : 6.957751441042995 Root 346 : 6.990699039191107 Root 347 : 6.992261954781646 Root 348 : 6.997272619929705 Root 349 : 7.015639329029811 Root 350 : 7.017262969201090 Root 351 : 7.019515989944535 Root 352 : 7.025511434660562 Root 353 : 7.037175572890848 Root 354 : 7.039399425773079 Root 355 : 7.041882275746888 Root 356 : 7.057460993357444 Root 357 : 7.062673147269090 Root 358 : 7.066382290575048 Root 359 : 7.079615827179413 Root 360 : 7.084101410951362 Root 361 : 7.122439443485506 Root 362 : 7.125774323555523 Root 363 : 7.134943566835542 Root 364 : 7.137915524716379 Root 365 : 7.156763650232801 Root 366 : 7.173711761550575 Root 367 : 7.175575555247534 Root 368 : 7.180276498749318 Root 369 : 7.191417844435085 Root 370 : 7.191747099570789 Root 371 : 7.199031920719866 Root 372 : 7.201855687028497 Root 373 : 7.210590232748576 Root 374 : 7.211481671041684 Root 375 : 7.217366302898790 Root 376 : 7.222737598154539 Root 377 : 7.250105753861758 Root 378 : 7.253683483452107 Root 379 : 7.262088315535482 Root 380 : 7.303236687554054 Root 381 : 7.304413762760410 Root 382 : 7.326660944249581 Root 383 : 7.328087897015761 Root 384 : 7.341747991871038 Root 385 : 7.355492474760067 Root 386 : 7.390122760418183 Root 387 : 7.400086201198476 Root 388 : 7.401471552539817 Root 389 : 7.407252452716972 Root 390 : 7.421727256945316 Root 391 : 7.464440781387354 Root 392 : 7.511951992275986 Root 393 : 7.596021763386696 Root 394 : 7.744981035092079 Root 395 : 7.750726570387815 Root 396 : 8.114091372005833 Root 397 : 8.144784373459826 Root 398 : 8.341860456687993 Root 399 : 8.437741179257998 Root 400 : 8.971218790551445 Iteration 2 Dimension 800 NMult 800 New state 1 was old state 2 Root 1 not converged, maximum delta is 0.081833753064700 New state 2 was old state 1 Root 2 not converged, maximum delta is 0.052091386099011 New state 3 was old state 58 Root 3 not converged, maximum delta is 0.262784443366149 New state 4 was old state 76 Root 4 not converged, maximum delta is 0.336443497057094 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.217215249432674 New state 6 was old state 4 Root 6 not converged, maximum delta is 0.368634286289572 New state 7 was old state 98 Root 7 not converged, maximum delta is 0.355711447607817 Root 8 not converged, maximum delta is 0.355597418978348 New state 9 was old state 4 Root 9 not converged, maximum delta is 0.154816444736793 New state 10 was old state 3 Root 10 not converged, maximum delta is 0.068524880096301 New state 11 was old state 31 Root 11 not converged, maximum delta is 0.204388432343293 New state 12 was old state 15 Root 12 not converged, maximum delta is 0.278550300356408 New state 13 was old state 36 Root 13 not converged, maximum delta is 0.236467419875115 New state 14 was old state 7 Root 14 not converged, maximum delta is 0.400027087644360 New state 15 was old state 56 Root 15 not converged, maximum delta is 0.280202447955521 New state 16 was old state 90 Root 16 not converged, maximum delta is 0.318424130291380 New state 17 was old state 47 Root 17 not converged, maximum delta is 0.268628622916162 New state 18 was old state 9 Root 18 not converged, maximum delta is 0.273608937735856 New state 19 was old state 69 Root 19 not converged, maximum delta is 0.297811382532553 New state 20 was old state 27 Root 20 not converged, maximum delta is 0.236948968276057 New state 21 was old state 37 Root 21 not converged, maximum delta is 0.181138894538153 New state 22 was old state 58 Root 22 not converged, maximum delta is 0.251184392043443 New state 23 was old state 5 Root 23 not converged, maximum delta is 0.160566789067465 New state 24 was old state 8 Root 24 not converged, maximum delta is 0.117373662093448 New state 25 was old state 14 Root 25 not converged, maximum delta is 0.256966190019188 New state 26 was old state 94 Root 26 not converged, maximum delta is 0.367182946174559 New state 27 was old state 61 Root 27 not converged, maximum delta is 0.372391574466326 New state 28 was old state 11 Root 28 not converged, maximum delta is 0.194316808586707 New state 29 was old state 10 Root 29 not converged, maximum delta is 0.183953286701099 New state 30 was old state 12 Root 30 not converged, maximum delta is 0.363176222336404 No map to state 31 New state 32 was old state 12 Root 32 not converged, maximum delta is 0.374629905010698 New state 33 was old state 16 Root 33 not converged, maximum delta is 0.344151002021353 New state 34 was old state 23 Root 34 not converged, maximum delta is 0.306554981980567 New state 35 was old state 22 Root 35 not converged, maximum delta is 0.220452555000039 New state 36 was old state 25 Root 36 not converged, maximum delta is 0.264365759737311 New state 37 was old state 30 Root 37 not converged, maximum delta is 0.358167814446599 New state 38 was old state 24 Root 38 not converged, maximum delta is 0.419523471060157 New state 39 was old state 70 Root 39 not converged, maximum delta is 0.346523520426747 New state 40 was old state 14 Root 40 not converged, maximum delta is 0.354616483847904 New state 41 was old state 12 Root 41 not converged, maximum delta is 0.288630552749259 New state 42 was old state 13 Root 42 not converged, maximum delta is 0.546354294068561 New state 43 was old state 20 Root 43 not converged, maximum delta is 0.447020802359837 New state 44 was old state 7 Root 44 not converged, maximum delta is 0.453453788043787 New state 45 was old state 13 Root 45 not converged, maximum delta is 0.544579332546235 New state 46 was old state 10 Root 46 not converged, maximum delta is 0.452415582635861 New state 47 was old state 37 Root 47 not converged, maximum delta is 0.317902872538986 New state 48 was old state 24 Root 48 not converged, maximum delta is 0.340819370187577 New state 49 was old state 31 Root 49 not converged, maximum delta is 0.200051592029098 New state 50 was old state 28 Root 50 not converged, maximum delta is 0.350566117072463 New state 51 was old state 34 Root 51 not converged, maximum delta is 0.206247478809711 New state 52 was old state 26 Root 52 not converged, maximum delta is 0.334460037952173 New state 53 was old state 19 Root 53 not converged, maximum delta is 0.318790341174601 New state 54 was old state 17 Root 54 not converged, maximum delta is 0.459156499909463 New state 55 was old state 38 Root 55 not converged, maximum delta is 0.381425029879597 New state 56 was old state 44 Root 56 not converged, maximum delta is 0.310592988846881 New state 57 was old state 26 Root 57 not converged, maximum delta is 0.299067820882892 New state 58 was old state 38 Root 58 not converged, maximum delta is 0.270096611073651 New state 59 was old state 36 Root 59 not converged, maximum delta is 0.235340614962324 New state 60 was old state 33 Root 60 not converged, maximum delta is 0.260644146249647 New state 61 was old state 21 Root 61 not converged, maximum delta is 0.314889601209253 New state 62 was old state 39 Root 62 not converged, maximum delta is 0.293893492221173 New state 63 was old state 49 Root 63 not converged, maximum delta is 0.250398497647193 New state 64 was old state 40 Root 64 not converged, maximum delta is 0.275164437400066 New state 65 was old state 43 Root 65 not converged, maximum delta is 0.288248080883223 New state 66 was old state 40 Root 66 not converged, maximum delta is 0.267911374266259 New state 67 was old state 48 Root 67 not converged, maximum delta is 0.227943920638743 New state 68 was old state 45 Root 68 not converged, maximum delta is 0.228437997678925 New state 69 was old state 63 Root 69 not converged, maximum delta is 0.296334956493637 New state 70 was old state 52 Root 70 not converged, maximum delta is 0.242495941263156 Root 71 not converged, maximum delta is 0.214323333916575 New state 72 was old state 55 Root 72 not converged, maximum delta is 0.230021095272622 New state 73 was old state 66 Root 73 not converged, maximum delta is 0.250278824912516 New state 74 was old state 75 Root 74 not converged, maximum delta is 0.276558968837267 New state 75 was old state 47 Root 75 not converged, maximum delta is 0.284228380222381 New state 76 was old state 50 Root 76 not converged, maximum delta is 0.408994020245201 New state 77 was old state 51 Root 77 not converged, maximum delta is 0.309827015507852 New state 78 was old state 73 Root 78 not converged, maximum delta is 0.402896001620811 New state 79 was old state 68 Root 79 not converged, maximum delta is 0.249634137385394 New state 80 was old state 57 Root 80 not converged, maximum delta is 0.228630685145435 New state 81 was old state 74 Root 81 not converged, maximum delta is 0.236789579304758 New state 82 was old state 52 Root 82 not converged, maximum delta is 0.255956221711210 New state 83 was old state 59 Root 83 not converged, maximum delta is 0.145378228613595 New state 84 was old state 67 Root 84 not converged, maximum delta is 0.252715524838602 New state 85 was old state 65 Root 85 not converged, maximum delta is 0.326176381384104 New state 86 was old state 72 Root 86 not converged, maximum delta is 0.209142449855143 New state 87 was old state 73 Root 87 not converged, maximum delta is 0.401874226902802 New state 88 was old state 80 Root 88 not converged, maximum delta is 0.271833681063859 New state 89 was old state 78 Root 89 not converged, maximum delta is 0.270447385734142 New state 90 was old state 80 Root 90 not converged, maximum delta is 0.207469957237767 New state 91 was old state 51 Root 91 not converged, maximum delta is 0.246826535756664 New state 92 was old state 66 Root 92 not converged, maximum delta is 0.300942384259178 New state 93 was old state 49 Root 93 not converged, maximum delta is 0.253134924527801 New state 94 was old state 60 Root 94 not converged, maximum delta is 0.328305621208912 New state 95 was old state 68 Root 95 not converged, maximum delta is 0.225236648703235 New state 96 was old state 68 Root 96 not converged, maximum delta is 0.196638805711734 New state 97 was old state 45 Root 97 not converged, maximum delta is 0.235080474171771 New state 98 was old state 73 Root 98 not converged, maximum delta is 0.403551137204650 New state 99 was old state 39 Root 99 not converged, maximum delta is 0.296905364102586 New state 100 was old state 82 Root 100 not converged, maximum delta is 0.289692595163888 Excitation Energies [eV] at current iteration: Root 1 : 0.813635807071438 Change is -0.762141286321822 Root 2 : 0.866253413508070 Change is -0.631595418499821 Root 3 : 0.916139710481231 Change is -2.708903009073719 Root 4 : 0.921493958366732 Change is -2.974407745340056 Root 5 : 1.101158260139239 Change is -1.089564519876178 Root 6 : 1.124088892627505 Change is -0.670922479017545 Root 7 : 1.124829194437884 Change is -3.172948894615085 Root 8 : 1.136602714958586 Change is -1.133232615009585 Root 9 : 1.141092484300170 Change is -0.653918887344880 Root 10 : 1.172719998547262 Change is -0.493973265214369 Root 11 : 1.231703817019870 Change is -1.897216995502195 Root 12 : 1.240616400525810 Change is -1.451408679721826 Root 13 : 1.246228927445985 Change is -1.948173126264298 Root 14 : 1.250164959625188 Change is -1.017110838552634 Root 15 : 1.269699624581566 Change is -2.338713480850162 Root 16 : 1.274061471934204 Change is -2.857122500840612 Root 17 : 1.277092696358821 Change is -2.181343529405351 Root 18 : 1.284668995309533 Change is -1.058560787419400 Root 19 : 1.311597034788228 Change is -2.474919534474432 Root 20 : 1.314938351841570 Change is -1.726536303515768 Root 21 : 1.329308846128594 Change is -1.922748281319773 Root 22 : 1.346018452186220 Change is -2.279024267368730 Root 23 : 1.450389358702994 Change is -0.594659755846423 Root 24 : 1.579135543659213 Change is -0.690699786308958 Root 25 : 1.603612946538560 Change is -1.040961416632467 Root 26 : 1.662099862760908 Change is -2.542156405589957 Root 27 : 1.664590630191613 Change is -2.017277477858120 Root 28 : 1.743254816650927 Change is -0.828158735533577 Root 29 : 1.751859815305241 Change is -0.598307170968116 Root 30 : 1.788962693296202 Change is -0.818912760620086 Root 31 : 1.803207277017887 Root 32 : 1.823145710792705 Change is -0.784729743123583 Root 33 : 1.825446263100208 Change is -0.926427767849410 Root 34 : 1.837843446112670 Change is -1.113913261690708 Root 35 : 1.839296372214766 Change is -1.091449385978214 Root 36 : 1.879141518160871 Change is -1.127902354799666 Root 37 : 1.928889707756042 Change is -1.169530555369364 Root 38 : 2.020259745970123 Change is -0.941655615880449 Root 39 : 2.043328646269211 Change is -1.771357748205076 Root 40 : 2.088942121922297 Change is -0.555632241248730 Root 41 : 2.107429704040910 Change is -0.500445749875378 Root 42 : 2.116164388069138 Change is -0.524842213214195 Root 43 : 2.118735241006656 Change is -0.727586864409211 Root 44 : 2.172429692072996 Change is -0.094846106104826 Root 45 : 2.193111607052647 Change is -0.447894994230686 Root 46 : 2.214670281092712 Change is -0.135496705180645 Root 47 : 2.251771275067603 Change is -1.000285852380764 Root 48 : 2.253798885357596 Change is -0.708116476492976 Root 49 : 2.255232865512249 Change is -0.873687947009816 Root 50 : 2.293553476316967 Change is -0.765767856784972 Root 51 : 2.355410840813517 Change is -0.830720822534223 Root 52 : 2.360233914426665 Change is -0.679472150941113 Root 53 : 2.360888143982303 Change is -0.459724472123367 Root 54 : 2.435263388544819 Change is -0.329092761301272 Root 55 : 2.443485721466053 Change is -0.821685056133338 Root 56 : 2.461015250257991 Change is -0.957347363036087 Root 57 : 2.499436100621961 Change is -0.540269964745817 Root 58 : 2.508930076069324 Change is -0.756240701530067 Root 59 : 2.531676002291408 Change is -0.662726051418875 Root 60 : 2.551096493567484 Change is -0.630763920017631 Root 61 : 2.557879201921842 Change is -0.370993096856476 Root 62 : 2.559687318692749 Change is -0.708460368296840 Root 63 : 2.570441681567643 Change is -0.923502272108936 Root 64 : 2.578888290804242 Change is -0.727183062365768 Root 65 : 2.611235483332744 Change is -0.786438550707837 Root 66 : 2.623121690945493 Change is -0.682949662224517 Root 67 : 2.633918128878382 Change is -0.844615949421905 Root 68 : 2.636271980264958 Change is -0.793270575776491 Root 69 : 2.642026626135580 Change is -1.063144518285005 Root 70 : 2.644588869324043 Change is -0.916331534471635 Root 71 : 2.681586871060677 Change is -1.154189954138614 Root 72 : 2.711903805247588 Change is -0.877671650550601 Root 73 : 2.737042202619080 Change is -1.008753753858315 Root 74 : 2.739226685018833 Change is -1.145864234552861 Root 75 : 2.751530551530383 Change is -0.706905674233789 Root 76 : 2.759769988338306 Change is -0.780234708495513 Root 77 : 2.777611723144722 Change is -0.769523859998577 Root 78 : 2.799639016742924 Change is -1.052642203813872 Root 79 : 2.818883437169229 Change is -0.960166344648223 Root 80 : 2.820111002118919 Change is -0.795155602630263 Root 81 : 2.827761840213128 Change is -1.038916776723717 Root 82 : 2.848569160106022 Change is -0.712351243689655 Root 83 : 2.857111689631334 Change is -0.792558478612346 Root 84 : 2.879999940837265 Change is -0.886607687863562 Root 85 : 2.880834350597709 Change is -0.845207611827053 Root 86 : 2.885685875057170 Change is -0.963027881105988 Root 87 : 2.914467397053880 Change is -0.937813823502916 Root 88 : 2.919881913808916 Change is -1.048414775733545 Root 89 : 2.941199648485844 Change is -1.003390050174810 Root 90 : 2.997111382473593 Change is -0.971185307068868 Root 91 : 3.002852028551458 Change is -0.544283554591840 Root 92 : 3.049447475412118 Change is -0.696348481065277 Root 93 : 3.064559703820894 Change is -0.429384249855685 Root 94 : 3.082414332421517 Change is -0.595762508882076 Root 95 : 3.095038108073307 Change is -0.684011673744144 Root 96 : 3.112734475822555 Change is -0.666315305994897 Root 97 : 3.134532450164977 Change is -0.295010105876472 Root 98 : 3.179672126630478 Change is -0.672609093926318 Root 99 : 3.184117950948905 Change is -0.084029736040685 Root 100 : 3.203076738136633 Change is -0.805460230755431 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 New state 2 was old state 4 New state 4 was old state 2 New state 5 was old state 6 New state 6 was old state 7 New state 7 was old state 5 New state 11 was old state 15 New state 12 was old state 11 New state 14 was old state 16 New state 15 was old state 12 New state 16 was old state 19 New state 18 was old state 14 New state 19 was old state 22 New state 20 was old state 18 New state 21 was old state 20 New state 22 was old state 21 New state 26 was old state 27 New state 27 was old state 26 New state 28 was old state 30 New state 29 was old state 31 New state 30 was old state 28 New state 31 was old state 29 New state 33 was old state 34 New state 34 was old state 33 New state 47 was old state 49 New state 48 was old state 47 New state 49 was old state 48 New state 54 was old state 56 New state 55 was old state 54 New state 56 was old state 55 New state 60 was old state 61 New state 61 was old state 60 New state 66 was old state 70 New state 67 was old state 66 New state 69 was old state 67 New state 70 was old state 69 New state 73 was old state 74 New state 74 was old state 73 New state 82 was old state 81 New state 84 was old state 82 New state 87 was old state 88 New state 88 was old state 87 New state 93 was old state 96 New state 95 was old state 93 New state 96 was old state 95 New state 97 was old state 98 New state 98 was old state 97 Excitation Energies [eV] at current iteration: Root 1 : 0.799746381904755 Root 2 : 0.811215785373407 Root 3 : 0.819730617041266 Root 4 : 0.857242914452033 Root 5 : 0.960899622350521 Root 6 : 0.961380550507975 Root 7 : 1.051109037575992 Root 8 : 1.083713311841988 Root 9 : 1.099639528137564 Root 10 : 1.127553252936642 Root 11 : 1.129220949177750 Root 12 : 1.150675421984766 Root 13 : 1.154469912091321 Root 14 : 1.172967950802039 Root 15 : 1.173597595000841 Root 16 : 1.185760846263205 Root 17 : 1.203047913645534 Root 18 : 1.207695172913239 Root 19 : 1.221123543715335 Root 20 : 1.231504936110249 Root 21 : 1.244392385761069 Root 22 : 1.271946060146578 Root 23 : 1.431319245822746 Root 24 : 1.545266265181175 Root 25 : 1.561839253040390 Root 26 : 1.577532656644570 Root 27 : 1.582679607127901 Root 28 : 1.703397060325669 Root 29 : 1.707492428710706 Root 30 : 1.708974572447715 Root 31 : 1.713871883806078 Root 32 : 1.787966344536730 Root 33 : 1.791712929834995 Root 34 : 1.794625265029673 Root 35 : 1.806250563019900 Root 36 : 1.838187811047822 Root 37 : 1.886885718652471 Root 38 : 1.938068208468314 Root 39 : 1.958970807133565 Root 40 : 2.045517590929274 Root 41 : 2.062661843526330 Root 42 : 2.083530383080744 Root 43 : 2.085619467553191 Root 44 : 2.140565559621488 Root 45 : 2.157146927554235 Root 46 : 2.174602390655124 Root 47 : 2.203628103560827 Root 48 : 2.209300891783577 Root 49 : 2.213910703598870 Root 50 : 2.260492273474068 Root 51 : 2.320475779014754 Root 52 : 2.322549118013433 Root 53 : 2.325519017502775 Root 54 : 2.409575891826441 Root 55 : 2.410444169013883 Root 56 : 2.413312225934924 Root 57 : 2.459398028307130 Root 58 : 2.470849816991795 Root 59 : 2.494754642173859 Root 60 : 2.512915985183617 Root 61 : 2.513547809683376 Root 62 : 2.515051747907429 Root 63 : 2.540651683475653 Root 64 : 2.544502402653434 Root 65 : 2.563381948672721 Root 66 : 2.577703135629036 Root 67 : 2.588639467861009 Root 68 : 2.591411182780515 Root 69 : 2.592519498778334 Root 70 : 2.595582474629182 Root 71 : 2.638542338638338 Root 72 : 2.651998772346642 Root 73 : 2.679330678335251 Root 74 : 2.681655155619428 Root 75 : 2.701974681204267 Root 76 : 2.720025684354934 Root 77 : 2.723359854587694 Root 78 : 2.739726802170909 Root 79 : 2.772687820344278 Root 80 : 2.774696498821593 Root 81 : 2.776881614603035 Root 82 : 2.790866816964305 Root 83 : 2.796373547821266 Root 84 : 2.822941246076921 Root 85 : 2.828284099120332 Root 86 : 2.834962426462767 Root 87 : 2.852245898392711 Root 88 : 2.883128699720730 Root 89 : 2.890494131339648 Root 90 : 2.910843575589971 Root 91 : 2.935576608297402 Root 92 : 2.936319693747960 Root 93 : 2.962419230506091 Root 94 : 3.030295209097963 Root 95 : 3.047797696182458 Root 96 : 3.081893028572245 Root 97 : 3.098226288560936 Root 98 : 3.103957712077619 Root 99 : 3.111730851881174 Root 100 : 3.134352872471920 Iteration 2 Dimension 300 NMult 1100 Root 1 not converged, maximum delta is 0.002622771078876 Root 2 not converged, maximum delta is 0.006677252260202 Root 3 not converged, maximum delta is 0.006448786510789 Root 4 not converged, maximum delta is 0.001643301926339 Root 5 not converged, maximum delta is 0.013256251452210 Root 6 not converged, maximum delta is 0.011346673274548 Root 7 not converged, maximum delta is 0.005617616360175 Root 8 not converged, maximum delta is 0.006603607535129 Root 9 not converged, maximum delta is 0.005584178536743 New state 10 was old state 11 Root 10 not converged, maximum delta is 0.020715940192820 New state 11 was old state 10 Root 11 not converged, maximum delta is 0.019670568855032 Root 12 not converged, maximum delta is 0.013857855525108 Root 13 not converged, maximum delta is 0.009110567053353 Root 14 not converged, maximum delta is 0.022774980193445 Root 15 not converged, maximum delta is 0.019901030637798 Root 16 not converged, maximum delta is 0.008367648487300 Root 17 not converged, maximum delta is 0.011100761314156 Root 18 not converged, maximum delta is 0.005080703332435 Root 19 not converged, maximum delta is 0.017778900713644 Root 20 not converged, maximum delta is 0.008215842307192 Root 21 not converged, maximum delta is 0.008716932395107 Root 22 not converged, maximum delta is 0.011936295372224 Root 23 not converged, maximum delta is 0.002212373950079 Root 24 not converged, maximum delta is 0.007342573714240 Root 25 not converged, maximum delta is 0.003716959364286 Root 26 not converged, maximum delta is 0.010236174297574 Root 27 not converged, maximum delta is 0.007241705181400 Root 28 not converged, maximum delta is 0.014889317809166 Root 29 not converged, maximum delta is 0.013457480242204 Root 30 not converged, maximum delta is 0.019899092696945 Root 31 not converged, maximum delta is 0.025379571756404 Root 32 not converged, maximum delta is 0.002358889736331 Root 33 not converged, maximum delta is 0.003032962396172 Root 34 not converged, maximum delta is 0.003388042582850 Root 35 not converged, maximum delta is 0.003304175509877 Root 36 not converged, maximum delta is 0.003361561750991 Root 37 not converged, maximum delta is 0.003965448582283 Root 38 not converged, maximum delta is 0.005496436604842 Root 39 not converged, maximum delta is 0.006019718420752 Root 40 not converged, maximum delta is 0.005828802827018 Root 41 not converged, maximum delta is 0.004379809753690 Root 42 not converged, maximum delta is 0.003281996495514 Root 43 not converged, maximum delta is 0.003057455385192 Root 44 not converged, maximum delta is 0.002358119272858 Root 45 not converged, maximum delta is 0.002540343413952 Root 46 not converged, maximum delta is 0.003445391400558 Root 47 not converged, maximum delta is 0.003389719769709 Root 48 not converged, maximum delta is 0.002451887286576 Root 49 not converged, maximum delta is 0.002599540724738 Root 50 not converged, maximum delta is 0.002265218960737 Root 51 not converged, maximum delta is 0.004529839948959 Root 52 not converged, maximum delta is 0.004240746714608 Root 53 not converged, maximum delta is 0.002399649258659 Root 54 not converged, maximum delta is 0.048176117840880 Root 55 not converged, maximum delta is 0.018037562994123 Root 56 not converged, maximum delta is 0.040971014342995 Root 57 not converged, maximum delta is 0.005171284300146 Root 58 not converged, maximum delta is 0.003825691416455 Root 59 not converged, maximum delta is 0.011478421817900 Root 60 not converged, maximum delta is 0.012630545406303 Root 61 not converged, maximum delta is 0.033670945569749 Root 62 not converged, maximum delta is 0.032997701701304 Root 63 not converged, maximum delta is 0.003121666747609 Root 64 not converged, maximum delta is 0.004671492314265 Root 65 not converged, maximum delta is 0.005225524048961 Root 66 not converged, maximum delta is 0.007977937869594 Root 67 not converged, maximum delta is 0.006650435748593 Root 68 not converged, maximum delta is 0.021710211196632 Root 69 not converged, maximum delta is 0.022424039418930 Root 70 not converged, maximum delta is 0.010799988263974 Root 71 not converged, maximum delta is 0.004987088790069 Root 72 not converged, maximum delta is 0.008469889212893 Root 73 not converged, maximum delta is 0.016405981367787 Root 74 not converged, maximum delta is 0.018918859956522 Root 75 not converged, maximum delta is 0.016457142571642 Root 76 not converged, maximum delta is 0.019644378004633 Root 77 not converged, maximum delta is 0.027084764945863 Root 78 not converged, maximum delta is 0.014164068654272 Root 79 not converged, maximum delta is 0.006852303431355 Root 80 not converged, maximum delta is 0.008223472303594 Root 81 not converged, maximum delta is 0.013655809236108 Root 82 not converged, maximum delta is 0.019560499648879 Root 83 not converged, maximum delta is 0.012195929290450 Root 84 not converged, maximum delta is 0.007373754394449 Root 85 not converged, maximum delta is 0.003907046937246 Root 86 not converged, maximum delta is 0.007277856077166 Root 87 not converged, maximum delta is 0.008032572977756 Root 88 not converged, maximum delta is 0.003495477713175 Root 89 not converged, maximum delta is 0.004295680635533 Root 90 not converged, maximum delta is 0.007587434087833 New state 91 was old state 92 Root 91 not converged, maximum delta is 0.010311464152027 New state 92 was old state 91 Root 92 not converged, maximum delta is 0.006617635100767 Root 93 not converged, maximum delta is 0.013341289842506 Root 94 not converged, maximum delta is 0.004187167249669 Root 95 not converged, maximum delta is 0.004658684635323 Root 96 not converged, maximum delta is 0.002982713368950 Root 97 not converged, maximum delta is 0.006022570779082 Root 98 not converged, maximum delta is 0.008853244752837 Root 99 not converged, maximum delta is 0.006608145431204 Root 100 not converged, maximum delta is 0.012006439523537 Excitation Energies [eV] at current iteration: Root 1 : 0.799178202805783 Change is -0.000568179098972 Root 2 : 0.804619515917591 Change is -0.006596269455816 Root 3 : 0.813868137568459 Change is -0.005862479472807 Root 4 : 0.856916376582313 Change is -0.000326537869720 Root 5 : 0.950352648080567 Change is -0.010546974269954 Root 6 : 0.950810252398233 Change is -0.010570298109743 Root 7 : 1.048635919993850 Change is -0.002473117582141 Root 8 : 1.081258293835720 Change is -0.002455018006268 Root 9 : 1.097419410933831 Change is -0.002220117203733 Root 10 : 1.121138366696381 Change is -0.008082582481369 Root 11 : 1.121788850677462 Change is -0.005764402259181 Root 12 : 1.146991963958089 Change is -0.003683458026677 Root 13 : 1.150411252367957 Change is -0.004058659723364 Root 14 : 1.168804421705455 Change is -0.004163529096584 Root 15 : 1.170082473494161 Change is -0.003515121506680 Root 16 : 1.178546500587007 Change is -0.007214345676199 Root 17 : 1.201031606140723 Change is -0.002016307504812 Root 18 : 1.206004117318057 Change is -0.001691055595182 Root 19 : 1.215676837646301 Change is -0.005446706069034 Root 20 : 1.228356145721855 Change is -0.003148790388394 Root 21 : 1.241095882046494 Change is -0.003296503714574 Root 22 : 1.270537180451345 Change is -0.001408879695232 Root 23 : 1.430523178589775 Change is -0.000796067232971 Root 24 : 1.543728910437584 Change is -0.001537354743591 Root 25 : 1.559626994466928 Change is -0.002212258573462 Root 26 : 1.574405068909883 Change is -0.003127587734687 Root 27 : 1.579654887642227 Change is -0.003024719485674 Root 28 : 1.700232039924428 Change is -0.003165020401241 Root 29 : 1.703445159107585 Change is -0.004047269603121 Root 30 : 1.707316411154030 Change is -0.001658161293685 Root 31 : 1.712206012834268 Change is -0.001665870971810 Root 32 : 1.786289537596499 Change is -0.001676806940230 Root 33 : 1.789910956897842 Change is -0.001801972937154 Root 34 : 1.793416000532249 Change is -0.001209264497424 Root 35 : 1.804844055278838 Change is -0.001406507741063 Root 36 : 1.836015062650797 Change is -0.002172748397026 Root 37 : 1.885081427145446 Change is -0.001804291507024 Root 38 : 1.934937157530654 Change is -0.003131050937659 Root 39 : 1.955831912253962 Change is -0.003138894879603 Root 40 : 2.042756462383264 Change is -0.002761128546010 Root 41 : 2.060409600510772 Change is -0.002252243015558 Root 42 : 2.081824979944013 Change is -0.001705403136730 Root 43 : 2.083986683654160 Change is -0.001632783899030 Root 44 : 2.139013465329669 Change is -0.001552094291820 Root 45 : 2.155601570610190 Change is -0.001545356944045 Root 46 : 2.173043935616159 Change is -0.001558455038965 Root 47 : 2.201570842769814 Change is -0.002057260791013 Root 48 : 2.207707278135018 Change is -0.001593613648559 Root 49 : 2.212252390551317 Change is -0.001658313047554 Root 50 : 2.259083324563908 Change is -0.001408948910160 Root 51 : 2.318475205829421 Change is -0.002000573185333 Root 52 : 2.320267723892143 Change is -0.002281394121290 Root 53 : 2.324050814980424 Change is -0.001468202522351 Root 54 : 2.406398618080742 Change is -0.003177273745700 Root 55 : 2.408992508355413 Change is -0.001451660658470 Root 56 : 2.411230601451350 Change is -0.002081624483574 Root 57 : 2.457411498245383 Change is -0.001986530061747 Root 58 : 2.468860011210729 Change is -0.001989805781067 Root 59 : 2.492331883616712 Change is -0.002422758557147 Root 60 : 2.510277875069222 Change is -0.002638110114395 Root 61 : 2.510764044848056 Change is -0.002783764835320 Root 62 : 2.512317323109726 Change is -0.002734424797703 Root 63 : 2.539160395111032 Change is -0.001491288364622 Root 64 : 2.542825851502900 Change is -0.001676551150534 Root 65 : 2.560538927539985 Change is -0.002843021132735 Root 66 : 2.572415666030716 Change is -0.005287469598319 Root 67 : 2.586542917415228 Change is -0.002096550445781 Root 68 : 2.588974574085463 Change is -0.002436608695051 Root 69 : 2.589560738490334 Change is -0.002958760288000 Root 70 : 2.592545858329470 Change is -0.003036616299711 Root 71 : 2.635663589223512 Change is -0.002878749414826 Root 72 : 2.647355680579710 Change is -0.004643091766932 Root 73 : 2.676309290416929 Change is -0.003021387918322 Root 74 : 2.678247914879243 Change is -0.003407240740184 Root 75 : 2.697229937957101 Change is -0.004744743247166 Root 76 : 2.718141861206398 Change is -0.001883823148536 Root 77 : 2.719389648116592 Change is -0.003970206471103 Root 78 : 2.736491663219603 Change is -0.003235138951306 Root 79 : 2.770164018339595 Change is -0.002523802004683 Root 80 : 2.772414337440297 Change is -0.002282161381296 Root 81 : 2.773482405996091 Change is -0.003399208606944 Root 82 : 2.788299450088809 Change is -0.002567366875496 Root 83 : 2.791042953693153 Change is -0.005330594128113 Root 84 : 2.821193991909620 Change is -0.001747254167300 Root 85 : 2.824687541502820 Change is -0.003596557617512 Root 86 : 2.831910275686167 Change is -0.003052150776600 Root 87 : 2.848872300687038 Change is -0.003373597705674 Root 88 : 2.881808005949225 Change is -0.001320693771504 Root 89 : 2.887523625673729 Change is -0.002970505665919 Root 90 : 2.906109543970530 Change is -0.004734031619441 Root 91 : 2.931399679607114 Change is -0.004920014140846 Root 92 : 2.932017581332056 Change is -0.003559026965346 Root 93 : 2.957445937091678 Change is -0.004973293414413 Root 94 : 3.026398959588341 Change is -0.003896249509622 Root 95 : 3.046005116132298 Change is -0.001792580050160 Root 96 : 3.080511966366071 Change is -0.001381062206174 Root 97 : 3.093054188280646 Change is -0.005172100280290 Root 98 : 3.101635747454938 Change is -0.002321964622681 Root 99 : 3.108976526196652 Change is -0.002754325684523 Root 100 : 3.129437809022204 Change is -0.004915063449716 Iteration 3 Dimension 400 NMult 1200 Root 1 not converged, maximum delta is 0.000459187547679 Root 2 not converged, maximum delta is 0.001115339674226 Root 3 not converged, maximum delta is 0.000705520606339 Root 4 not converged, maximum delta is 0.000260770849689 Root 5 not converged, maximum delta is 0.001999080354109 Root 6 not converged, maximum delta is 0.002288022766542 Root 7 not converged, maximum delta is 0.000397211215844 Root 8 not converged, maximum delta is 0.000476473131013 Root 9 not converged, maximum delta is 0.000347046715256 Root 10 not converged, maximum delta is 0.002850826619151 Root 11 not converged, maximum delta is 0.003125010104414 Root 12 not converged, maximum delta is 0.000594011565648 Root 13 not converged, maximum delta is 0.000704802248416 Root 14 not converged, maximum delta is 0.001553145606832 Root 15 not converged, maximum delta is 0.001375847017206 Root 16 not converged, maximum delta is 0.000866314676651 Root 17 not converged, maximum delta is 0.000585875550749 Root 18 not converged, maximum delta is 0.000375069623735 Root 19 not converged, maximum delta is 0.001117508389938 Root 20 not converged, maximum delta is 0.000485269670918 Root 21 not converged, maximum delta is 0.001417955154020 Root 22 not converged, maximum delta is 0.000456134512623 Root 23 not converged, maximum delta is 0.000476201054735 Root 24 not converged, maximum delta is 0.000694302640257 Root 25 not converged, maximum delta is 0.001225108941480 Root 26 not converged, maximum delta is 0.001156304742241 Root 27 not converged, maximum delta is 0.000592760827487 Root 28 not converged, maximum delta is 0.000714668258112 Root 29 not converged, maximum delta is 0.000949418865340 Root 30 not converged, maximum delta is 0.001146081641375 Root 31 not converged, maximum delta is 0.000825575279374 Root 32 not converged, maximum delta is 0.000708334825282 Root 33 not converged, maximum delta is 0.000773206057005 Root 34 not converged, maximum delta is 0.000516014308971 Root 35 not converged, maximum delta is 0.000472147068111 Root 36 not converged, maximum delta is 0.001107699264491 Root 37 not converged, maximum delta is 0.000661476169836 Root 38 not converged, maximum delta is 0.001617180122237 Root 39 not converged, maximum delta is 0.001277160506001 Root 40 not converged, maximum delta is 0.001702167716583 Root 41 not converged, maximum delta is 0.002011041223474 Root 42 not converged, maximum delta is 0.001167189864070 Root 43 not converged, maximum delta is 0.001106910735523 Root 44 not converged, maximum delta is 0.002632467574882 Root 45 not converged, maximum delta is 0.001751758565419 Root 46 not converged, maximum delta is 0.000912334373521 Root 47 not converged, maximum delta is 0.001175661458595 Root 48 not converged, maximum delta is 0.001886084737493 Root 49 not converged, maximum delta is 0.000982041419148 Root 50 not converged, maximum delta is 0.000807196901713 Root 51 not converged, maximum delta is 0.003730285234233 Root 52 not converged, maximum delta is 0.001639154313660 Root 53 not converged, maximum delta is 0.001099015656881 Root 54 not converged, maximum delta is 0.005750043228872 Root 55 not converged, maximum delta is 0.002702797817118 Root 56 not converged, maximum delta is 0.004910303168502 Root 57 not converged, maximum delta is 0.002023860662767 Root 58 not converged, maximum delta is 0.001521706340489 Root 59 not converged, maximum delta is 0.002642741027107 Root 60 not converged, maximum delta is 0.010753883776039 Root 61 not converged, maximum delta is 0.016441129452413 Root 62 not converged, maximum delta is 0.005648112497179 Root 63 not converged, maximum delta is 0.001645870371026 Root 64 not converged, maximum delta is 0.002727517283668 Root 65 not converged, maximum delta is 0.002353039364342 Root 66 not converged, maximum delta is 0.004403867793492 Root 67 not converged, maximum delta is 0.002981350785555 Root 68 not converged, maximum delta is 0.003390248353316 Root 69 not converged, maximum delta is 0.004665803369064 Root 70 not converged, maximum delta is 0.002602289583571 Root 71 not converged, maximum delta is 0.002289344616184 Root 72 not converged, maximum delta is 0.006773756677294 Root 73 not converged, maximum delta is 0.005097079131435 Root 74 not converged, maximum delta is 0.004926712763472 Root 75 not converged, maximum delta is 0.004872932731810 Root 76 not converged, maximum delta is 0.039555815407142 Root 77 not converged, maximum delta is 0.055105813397974 Root 78 not converged, maximum delta is 0.003498484400489 Root 79 not converged, maximum delta is 0.004405384754431 Root 80 not converged, maximum delta is 0.005436420519225 Root 81 not converged, maximum delta is 0.006352850782564 Root 82 not converged, maximum delta is 0.008868652691739 Root 83 not converged, maximum delta is 0.009671816420068 Root 84 not converged, maximum delta is 0.002116267795901 Root 85 not converged, maximum delta is 0.002529017021626 Root 86 not converged, maximum delta is 0.002739639619444 Root 87 not converged, maximum delta is 0.003142168954635 Root 88 not converged, maximum delta is 0.001834154915313 Root 89 not converged, maximum delta is 0.002179606978952 Root 90 not converged, maximum delta is 0.004133546033191 Root 91 not converged, maximum delta is 0.011807648878686 Root 92 not converged, maximum delta is 0.012732968928451 Root 93 not converged, maximum delta is 0.002882958310101 Root 94 not converged, maximum delta is 0.004757509893790 Root 95 not converged, maximum delta is 0.013659549085943 Root 96 not converged, maximum delta is 0.005176556802624 Root 97 not converged, maximum delta is 0.013082188407451 Root 98 not converged, maximum delta is 0.017404034668624 Root 99 not converged, maximum delta is 0.007231737239006 Root 100 not converged, maximum delta is 0.034826013647683 Excitation Energies [eV] at current iteration: Root 1 : 0.799147439696006 Change is -0.000030763109777 Root 2 : 0.804519069699922 Change is -0.000100446217669 Root 3 : 0.813740041477531 Change is -0.000128096090928 Root 4 : 0.856903578717686 Change is -0.000012797864627 Root 5 : 0.950164922053539 Change is -0.000187726027029 Root 6 : 0.950629058175814 Change is -0.000181194222419 Root 7 : 1.048598005724441 Change is -0.000037914269410 Root 8 : 1.081208076879929 Change is -0.000050216955791 Root 9 : 1.097373500756550 Change is -0.000045910177281 Root 10 : 1.120919910944751 Change is -0.000218455751631 Root 11 : 1.121644521004749 Change is -0.000144329672712 Root 12 : 1.146911729413827 Change is -0.000080234544261 Root 13 : 1.150352590671934 Change is -0.000058661696023 Root 14 : 1.168661697115781 Change is -0.000142724589674 Root 15 : 1.170024947789004 Change is -0.000057525705156 Root 16 : 1.178387863658340 Change is -0.000158636928667 Root 17 : 1.200967361030948 Change is -0.000064245109775 Root 18 : 1.205942555827928 Change is -0.000061561490129 Root 19 : 1.215511948250250 Change is -0.000164889396051 Root 20 : 1.228284038985978 Change is -0.000072106735877 Root 21 : 1.240946121006829 Change is -0.000149761039665 Root 22 : 1.270485149083224 Change is -0.000052031368122 Root 23 : 1.430476688835133 Change is -0.000046489754642 Root 24 : 1.543619312179853 Change is -0.000109598257730 Root 25 : 1.559348585701884 Change is -0.000278408765044 Root 26 : 1.574307173367669 Change is -0.000097895542214 Root 27 : 1.579582508331830 Change is -0.000072379310397 Root 28 : 1.700161326891929 Change is -0.000070713032499 Root 29 : 1.703386302916854 Change is -0.000058856190731 Root 30 : 1.707170007213728 Change is -0.000146403940302 Root 31 : 1.712130005768854 Change is -0.000076007065415 Root 32 : 1.786187859301718 Change is -0.000101678294781 Root 33 : 1.789765876691222 Change is -0.000145080206620 Root 34 : 1.793369876238350 Change is -0.000046124293899 Root 35 : 1.804786738503241 Change is -0.000057316775597 Root 36 : 1.835819630995270 Change is -0.000195431655526 Root 37 : 1.885001322321690 Change is -0.000080104823756 Root 38 : 1.934802054719867 Change is -0.000135102810787 Root 39 : 1.955659403715419 Change is -0.000172508538543 Root 40 : 2.042487988883402 Change is -0.000268473499862 Root 41 : 2.060101387902646 Change is -0.000308212608125 Root 42 : 2.081653987227422 Change is -0.000170992716591 Root 43 : 2.083878201843866 Change is -0.000108481810294 Root 44 : 2.138716359593884 Change is -0.000297105735785 Root 45 : 2.155468471422926 Change is -0.000133099187263 Root 46 : 2.172926376768083 Change is -0.000117558848076 Root 47 : 2.201363023207185 Change is -0.000207819562629 Root 48 : 2.207558037873532 Change is -0.000149240261486 Root 49 : 2.212144550186760 Change is -0.000107840364556 Root 50 : 2.258967049616898 Change is -0.000116274947010 Root 51 : 2.318186204582429 Change is -0.000289001246992 Root 52 : 2.320059229342919 Change is -0.000208494549223 Root 53 : 2.323908780445954 Change is -0.000142034534470 Root 54 : 2.405810917477260 Change is -0.000587700603482 Root 55 : 2.408805549097134 Change is -0.000186959258279 Root 56 : 2.410845519928973 Change is -0.000385081522377 Root 57 : 2.457163823937314 Change is -0.000247674308069 Root 58 : 2.468676257512772 Change is -0.000183753697957 Root 59 : 2.491969277344378 Change is -0.000362606272335 Root 60 : 2.509847944034094 Change is -0.000429931035128 Root 61 : 2.510214929134123 Change is -0.000549115713933 Root 62 : 2.511791747602427 Change is -0.000525575507299 Root 63 : 2.538946578912654 Change is -0.000213816198377 Root 64 : 2.542559905243121 Change is -0.000265946259779 Root 65 : 2.560124477439301 Change is -0.000414450100684 Root 66 : 2.571287627317171 Change is -0.001128038713545 Root 67 : 2.586135754533658 Change is -0.000407162881570 Root 68 : 2.588614172559357 Change is -0.000360401526107 Root 69 : 2.589144869658869 Change is -0.000415868831464 Root 70 : 2.592121038121065 Change is -0.000424820208406 Root 71 : 2.635241921441340 Change is -0.000421667782172 Root 72 : 2.646231416856939 Change is -0.001124263722770 Root 73 : 2.675909685665236 Change is -0.000399604751693 Root 74 : 2.677758470246734 Change is -0.000489444632510 Root 75 : 2.696413429473179 Change is -0.000816508483922 Root 76 : 2.717842437579666 Change is -0.000299423626732 Root 77 : 2.718397204261005 Change is -0.000992443855587 Root 78 : 2.735997150580312 Change is -0.000494512639291 Root 79 : 2.769990519033623 Change is -0.000173499305972 Root 80 : 2.772031322551946 Change is -0.000383014888351 Root 81 : 2.772901709237063 Change is -0.000580696759027 Root 82 : 2.788027068546004 Change is -0.000272381542805 Root 83 : 2.789921057180779 Change is -0.001121896512374 Root 84 : 2.820947144019094 Change is -0.000246847890526 Root 85 : 2.824063962923184 Change is -0.000623578579636 Root 86 : 2.831431753697617 Change is -0.000478521988550 Root 87 : 2.848211746081928 Change is -0.000660554605109 Root 88 : 2.881637287947342 Change is -0.000170718001883 Root 89 : 2.887084457331365 Change is -0.000439168342364 Root 90 : 2.905375770630146 Change is -0.000733773340384 Root 91 : 2.930342631694811 Change is -0.001057047912303 Root 92 : 2.931742076278488 Change is -0.000275505053568 Root 93 : 2.956901869921928 Change is -0.000544067169750 Root 94 : 3.025519186035578 Change is -0.000879773552763 Root 95 : 3.044233460871108 Change is -0.001771655261190 Root 96 : 3.080002039386054 Change is -0.000509926980017 Root 97 : 3.090110556067065 Change is -0.002943632213581 Root 98 : 3.100703439163069 Change is -0.000932308291869 Root 99 : 3.108160719670948 Change is -0.000815806525703 Root 100 : 3.123244896108323 Change is -0.006192912913881 Iteration 4 Dimension 500 NMult 1300 Root 1 not converged, maximum delta is 0.000102958522201 Root 2 not converged, maximum delta is 0.000231539507660 Root 3 not converged, maximum delta is 0.000237634606175 Root 4 not converged, maximum delta is 0.000114839631409 Root 5 not converged, maximum delta is 0.001023147490162 Root 6 not converged, maximum delta is 0.001193452278365 Root 7 not converged, maximum delta is 0.000151634541975 Root 8 not converged, maximum delta is 0.000165147626040 Root 9 not converged, maximum delta is 0.000151558771124 Root 10 not converged, maximum delta is 0.000722352020393 Root 11 not converged, maximum delta is 0.000423158232831 Root 12 not converged, maximum delta is 0.000235790958106 Root 13 not converged, maximum delta is 0.000305051809408 Root 14 not converged, maximum delta is 0.000428496209559 Root 15 not converged, maximum delta is 0.000171554214170 Root 16 not converged, maximum delta is 0.000263975839365 Root 17 not converged, maximum delta is 0.000220741381573 Root 18 not converged, maximum delta is 0.000169779557714 Root 19 not converged, maximum delta is 0.000472113270880 Root 20 not converged, maximum delta is 0.000211462072004 Root 21 not converged, maximum delta is 0.000509887146028 Root 22 not converged, maximum delta is 0.000246141408046 Root 23 not converged, maximum delta is 0.000191843968902 Root 24 not converged, maximum delta is 0.000325695186213 Root 25 not converged, maximum delta is 0.000519266682469 Root 26 not converged, maximum delta is 0.000372552916005 Root 27 not converged, maximum delta is 0.000395555094917 Root 28 not converged, maximum delta is 0.000217034630572 Root 29 not converged, maximum delta is 0.000548681113118 Root 30 not converged, maximum delta is 0.000408521426024 Root 31 not converged, maximum delta is 0.000322417583089 Root 32 not converged, maximum delta is 0.000383882577113 Root 33 not converged, maximum delta is 0.000529852909439 Root 34 not converged, maximum delta is 0.000281252767902 Root 35 not converged, maximum delta is 0.000328500770830 Root 36 not converged, maximum delta is 0.000478863550665 Root 37 not converged, maximum delta is 0.000379387617174 Root 38 not converged, maximum delta is 0.000584397672303 Root 39 not converged, maximum delta is 0.000847234949364 Root 40 not converged, maximum delta is 0.000840359640223 Root 41 not converged, maximum delta is 0.001159542779872 Root 42 not converged, maximum delta is 0.000561548903034 Root 43 not converged, maximum delta is 0.000782401074685 Root 44 not converged, maximum delta is 0.000805177933493 Root 45 not converged, maximum delta is 0.000926791241220 Root 46 not converged, maximum delta is 0.000655369258756 Root 47 not converged, maximum delta is 0.000588254608311 Root 48 not converged, maximum delta is 0.000933686223385 Root 49 not converged, maximum delta is 0.000634175785842 Root 50 not converged, maximum delta is 0.000550949670063 Root 51 not converged, maximum delta is 0.001848409050433 Root 52 not converged, maximum delta is 0.001091606737039 Root 53 not converged, maximum delta is 0.000978383893647 Root 54 not converged, maximum delta is 0.001052420109887 Root 55 not converged, maximum delta is 0.000775377339199 Root 56 not converged, maximum delta is 0.001380173909271 Root 57 not converged, maximum delta is 0.001148440354892 Root 58 not converged, maximum delta is 0.000749820822937 Root 59 not converged, maximum delta is 0.001244576693104 Root 60 not converged, maximum delta is 0.002373444619008 Root 61 not converged, maximum delta is 0.001461648309645 Root 62 not converged, maximum delta is 0.001496601671115 Root 63 not converged, maximum delta is 0.001403986092164 Root 64 not converged, maximum delta is 0.001356612039650 Root 65 not converged, maximum delta is 0.001728515028509 Root 66 not converged, maximum delta is 0.002690388010934 Root 67 not converged, maximum delta is 0.002572740687674 Root 68 not converged, maximum delta is 0.006784055619199 Root 69 not converged, maximum delta is 0.008740314344709 Root 70 not converged, maximum delta is 0.001428536526364 Root 71 not converged, maximum delta is 0.001001552841222 Root 72 not converged, maximum delta is 0.004018301141043 Root 73 not converged, maximum delta is 0.003468935024475 Root 74 not converged, maximum delta is 0.003492049894723 Root 75 not converged, maximum delta is 0.005278424119792 Root 76 not converged, maximum delta is 0.058348264938283 Root 77 not converged, maximum delta is 0.082875118936633 Root 78 not converged, maximum delta is 0.003984072375248 Root 79 not converged, maximum delta is 0.002003567586783 Root 80 not converged, maximum delta is 0.002559313592085 Root 81 not converged, maximum delta is 0.003539098894095 Root 82 not converged, maximum delta is 0.004889792367152 Root 83 not converged, maximum delta is 0.005013520304638 Root 84 not converged, maximum delta is 0.002431838329505 Root 85 not converged, maximum delta is 0.002318557319417 Root 86 not converged, maximum delta is 0.003746349765409 Root 87 not converged, maximum delta is 0.002888887369039 Root 88 not converged, maximum delta is 0.004346408744134 Root 89 not converged, maximum delta is 0.003234281586107 Root 90 not converged, maximum delta is 0.006675972435147 Root 91 not converged, maximum delta is 0.011761996341344 Root 92 not converged, maximum delta is 0.005255664024356 Root 93 not converged, maximum delta is 0.005755674614485 Root 94 not converged, maximum delta is 0.003594566254327 Root 95 not converged, maximum delta is 0.041491883670839 Root 96 not converged, maximum delta is 0.016132631886970 Root 97 not converged, maximum delta is 0.047927964629237 New state 98 was old state 100 Root 98 not converged, maximum delta is 0.132465352178276 New state 99 was old state 98 Root 99 not converged, maximum delta is 0.087383929050865 New state 100 was old state 99 Root 100 not converged, maximum delta is 0.019276040585463 Excitation Energies [eV] at current iteration: Root 1 : 0.799144936702888 Change is -0.000002502993118 Root 2 : 0.804514486042942 Change is -0.000004583656981 Root 3 : 0.813733397194105 Change is -0.000006644283426 Root 4 : 0.856902462843436 Change is -0.000001115874250 Root 5 : 0.950152701247763 Change is -0.000012220805776 Root 6 : 0.950613753577675 Change is -0.000015304598139 Root 7 : 1.048595047411505 Change is -0.000002958312936 Root 8 : 1.081204401583846 Change is -0.000003675296083 Root 9 : 1.097369260452873 Change is -0.000004240303677 Root 10 : 1.120897036429031 Change is -0.000022874515719 Root 11 : 1.121630725997682 Change is -0.000013795007067 Root 12 : 1.146902989437491 Change is -0.000008739976336 Root 13 : 1.150348309616309 Change is -0.000004281055625 Root 14 : 1.168646413386865 Change is -0.000015283728917 Root 15 : 1.170020743636163 Change is -0.000004204152841 Root 16 : 1.178376675376631 Change is -0.000011188281709 Root 17 : 1.200957988246305 Change is -0.000009372784643 Root 18 : 1.205937112220244 Change is -0.000005443607684 Root 19 : 1.215493686113927 Change is -0.000018262136323 Root 20 : 1.228277282734707 Change is -0.000006756251271 Root 21 : 1.240926546314259 Change is -0.000019574692570 Root 22 : 1.270478575572001 Change is -0.000006573511223 Root 23 : 1.430470616702221 Change is -0.000006072132912 Root 24 : 1.543605334213847 Change is -0.000013977966007 Root 25 : 1.559311151018360 Change is -0.000037434683524 Root 26 : 1.574287156949582 Change is -0.000020016418086 Root 27 : 1.579567493366171 Change is -0.000015014965659 Root 28 : 1.700154192618068 Change is -0.000007134273861 Root 29 : 1.703379379512877 Change is -0.000006923403977 Root 30 : 1.707143225399835 Change is -0.000026781813893 Root 31 : 1.712118620220861 Change is -0.000011385547993 Root 32 : 1.786172496198456 Change is -0.000015363103262 Root 33 : 1.789736250751695 Change is -0.000029625939527 Root 34 : 1.793361390780223 Change is -0.000008485458127 Root 35 : 1.804775853662573 Change is -0.000010884840668 Root 36 : 1.835795544282587 Change is -0.000024086712684 Root 37 : 1.884988831573481 Change is -0.000012490748209 Root 38 : 1.934762792624767 Change is -0.000039262095100 Root 39 : 1.955609793706988 Change is -0.000049610008431 Root 40 : 2.042444344181135 Change is -0.000043644702266 Root 41 : 2.060046071375370 Change is -0.000055316527276 Root 42 : 2.081615568316972 Change is -0.000038418910450 Root 43 : 2.083851199425116 Change is -0.000027002418751 Root 44 : 2.138660472684346 Change is -0.000055886909538 Root 45 : 2.155437435018707 Change is -0.000031036404219 Root 46 : 2.172897060472675 Change is -0.000029316295408 Root 47 : 2.201322589768384 Change is -0.000040433438801 Root 48 : 2.207522408582708 Change is -0.000035629290824 Root 49 : 2.212120604831288 Change is -0.000023945355473 Root 50 : 2.258941311320214 Change is -0.000025738296684 Root 51 : 2.318093205548745 Change is -0.000092999033684 Root 52 : 2.320013192645293 Change is -0.000046036697627 Root 53 : 2.323861984994473 Change is -0.000046795451480 Root 54 : 2.405701688894589 Change is -0.000109228582671 Root 55 : 2.408757240422605 Change is -0.000048308674529 Root 56 : 2.410752771264463 Change is -0.000092748664510 Root 57 : 2.457098489758390 Change is -0.000065334178924 Root 58 : 2.468630882566291 Change is -0.000045374946481 Root 59 : 2.491870857675414 Change is -0.000098419668964 Root 60 : 2.509695369376727 Change is -0.000152574657367 Root 61 : 2.510066428358762 Change is -0.000148500775362 Root 62 : 2.511649282563411 Change is -0.000142465039016 Root 63 : 2.538843060512648 Change is -0.000103518400007 Root 64 : 2.542455286390704 Change is -0.000104618852417 Root 65 : 2.559987101140309 Change is -0.000137376298992 Root 66 : 2.571049700912266 Change is -0.000237926404905 Root 67 : 2.585980304102513 Change is -0.000155450431146 Root 68 : 2.588531386033705 Change is -0.000082786525651 Root 69 : 2.589005924470261 Change is -0.000138945188608 Root 70 : 2.591973401871081 Change is -0.000147636249983 Root 71 : 2.635157110264045 Change is -0.000084811177295 Root 72 : 2.645844916023000 Change is -0.000386500833940 Root 73 : 2.675753386638450 Change is -0.000156299026786 Root 74 : 2.677551322242312 Change is -0.000207148004422 Root 75 : 2.695948306965015 Change is -0.000465122508164 Root 76 : 2.717655508718757 Change is -0.000186928860909 Root 77 : 2.718028359274878 Change is -0.000368844986127 Root 78 : 2.735771166782594 Change is -0.000225983797717 Root 79 : 2.769916325406687 Change is -0.000074193626936 Root 80 : 2.771880811692807 Change is -0.000150510859139 Root 81 : 2.772683846723738 Change is -0.000217862513326 Root 82 : 2.787928988914968 Change is -0.000098079631036 Root 83 : 2.789560855042776 Change is -0.000360202138004 Root 84 : 2.820853911202039 Change is -0.000093232817055 Root 85 : 2.823803199473507 Change is -0.000260763449677 Root 86 : 2.831196055818152 Change is -0.000235697879466 Root 87 : 2.847939635854129 Change is -0.000272110227799 Root 88 : 2.881503009208912 Change is -0.000134278738430 Root 89 : 2.886854420201310 Change is -0.000230037130055 Root 90 : 2.904912802470808 Change is -0.000462968159338 Root 91 : 2.929233314946490 Change is -0.001109316748321 Root 92 : 2.931527329124272 Change is -0.000214747154216 Root 93 : 2.956514620610010 Change is -0.000387249311918 Root 94 : 3.025114110606907 Change is -0.000405075428671 Root 95 : 3.041457391876714 Change is -0.002776068994394 Root 96 : 3.079066907081978 Change is -0.000935132304076 Root 97 : 3.082457118948217 Change is -0.007653437118848 Root 98 : 3.091234570467581 Change is -0.032010325640742 Root 99 : 3.103946500175069 Change is 0.003243061012000 Root 100 : 3.106845396270183 Change is -0.001315323400765 Iteration 5 Dimension 600 NMult 1400 Root 1 not converged, maximum delta is 0.000028354840524 Root 2 not converged, maximum delta is 0.000027242124648 Root 3 not converged, maximum delta is 0.000041314600517 Root 4 not converged, maximum delta is 0.000015386177107 Root 5 not converged, maximum delta is 0.000250801250835 Root 6 not converged, maximum delta is 0.000266353290930 Root 7 not converged, maximum delta is 0.000037876951628 Root 8 not converged, maximum delta is 0.000023207118093 Root 9 not converged, maximum delta is 0.000030708592820 Root 10 not converged, maximum delta is 0.000089009033485 Root 11 not converged, maximum delta is 0.000085854689757 Root 12 not converged, maximum delta is 0.000067971283162 Root 13 not converged, maximum delta is 0.000020783988673 Root 14 not converged, maximum delta is 0.000072854725855 Root 15 not converged, maximum delta is 0.000039216209506 Root 16 not converged, maximum delta is 0.000068446812637 Root 17 not converged, maximum delta is 0.000051073665748 Root 18 not converged, maximum delta is 0.000041282905689 Root 19 not converged, maximum delta is 0.000101331169738 Root 20 not converged, maximum delta is 0.000037745086537 Root 21 not converged, maximum delta is 0.000055394366799 Root 22 not converged, maximum delta is 0.000045383415684 Root 23 not converged, maximum delta is 0.000047209514591 Root 24 not converged, maximum delta is 0.000104368155519 Root 25 not converged, maximum delta is 0.000165924121677 Root 26 not converged, maximum delta is 0.000121048661187 Root 27 not converged, maximum delta is 0.000084019252112 Root 28 not converged, maximum delta is 0.000045164114859 Root 29 not converged, maximum delta is 0.000066014903769 Root 30 not converged, maximum delta is 0.000079177856443 Root 31 not converged, maximum delta is 0.000054623585370 Root 32 not converged, maximum delta is 0.000110044836512 Root 33 not converged, maximum delta is 0.000135009521798 Root 34 not converged, maximum delta is 0.000036796718842 Root 35 not converged, maximum delta is 0.000066757315253 Root 36 not converged, maximum delta is 0.000113098385203 Root 37 not converged, maximum delta is 0.000058713079984 Root 38 not converged, maximum delta is 0.000195364977343 Root 39 not converged, maximum delta is 0.000262773391344 Root 40 not converged, maximum delta is 0.000229120547912 Root 41 not converged, maximum delta is 0.000191664761855 Root 42 not converged, maximum delta is 0.000100354689506 Root 43 not converged, maximum delta is 0.000099935903050 Root 44 not converged, maximum delta is 0.000177630878705 Root 45 not converged, maximum delta is 0.000120241134656 Root 46 not converged, maximum delta is 0.000197317211751 Root 47 not converged, maximum delta is 0.000254606978643 Root 48 not converged, maximum delta is 0.000167253887860 Root 49 not converged, maximum delta is 0.000144461550626 Root 50 not converged, maximum delta is 0.000131085015841 Root 51 not converged, maximum delta is 0.000290511333974 Root 52 not converged, maximum delta is 0.000182536985698 Root 53 not converged, maximum delta is 0.000287669912647 Root 54 not converged, maximum delta is 0.000320973741533 Root 55 not converged, maximum delta is 0.000188616253538 Root 56 not converged, maximum delta is 0.000327196741176 Root 57 not converged, maximum delta is 0.000415867654065 Root 58 not converged, maximum delta is 0.000330718699400 Root 59 not converged, maximum delta is 0.000416019347587 Root 60 not converged, maximum delta is 0.001192135354629 Root 61 not converged, maximum delta is 0.001837421804551 Root 62 not converged, maximum delta is 0.000695609361874 Root 63 not converged, maximum delta is 0.000396180140628 Root 64 not converged, maximum delta is 0.000418504890494 Root 65 not converged, maximum delta is 0.000379429369671 Root 66 not converged, maximum delta is 0.000639071522060 Root 67 not converged, maximum delta is 0.000397055433365 Root 68 not converged, maximum delta is 0.000544446100787 Root 69 not converged, maximum delta is 0.000795918480885 Root 70 not converged, maximum delta is 0.000428670045961 Root 71 not converged, maximum delta is 0.000449563289431 Root 72 not converged, maximum delta is 0.000724384147019 Root 73 not converged, maximum delta is 0.000399791089663 Root 74 not converged, maximum delta is 0.000596865593575 Root 75 not converged, maximum delta is 0.000904964894545 Root 76 not converged, maximum delta is 0.015292152198333 Root 77 not converged, maximum delta is 0.013437843598137 Root 78 not converged, maximum delta is 0.001409024886191 Root 79 not converged, maximum delta is 0.000430348691115 Root 80 not converged, maximum delta is 0.000623729730081 Root 81 not converged, maximum delta is 0.000604743871029 Root 82 not converged, maximum delta is 0.001415413301318 Root 83 not converged, maximum delta is 0.001390044282262 Root 84 not converged, maximum delta is 0.000548963425627 Root 85 not converged, maximum delta is 0.000638179032966 Root 86 not converged, maximum delta is 0.000730156498483 Root 87 not converged, maximum delta is 0.000815083058436 Root 88 not converged, maximum delta is 0.001797035956040 Root 89 not converged, maximum delta is 0.000969603263269 Root 90 not converged, maximum delta is 0.001710861951679 Root 91 not converged, maximum delta is 0.001473158675918 Root 92 not converged, maximum delta is 0.001239095357563 Root 93 not converged, maximum delta is 0.001312614743529 Root 94 not converged, maximum delta is 0.001567232627003 Root 95 not converged, maximum delta is 0.049772846903587 New state 96 was old state 97 Root 96 not converged, maximum delta is 0.087522546337454 New state 97 was old state 96 Root 97 not converged, maximum delta is 0.061081056090623 Root 98 not converged, maximum delta is 0.058697830027406 Root 99 not converged, maximum delta is 0.056072522223106 Root 100 not converged, maximum delta is 0.008802307297289 Excitation Energies [eV] at current iteration: Root 1 : 0.799144776614768 Change is -0.000000160088120 Root 2 : 0.804514297185004 Change is -0.000000188857937 Root 3 : 0.813733053602017 Change is -0.000000343592087 Root 4 : 0.856902391182331 Change is -0.000000071661104 Root 5 : 0.950151616725194 Change is -0.000001084522568 Root 6 : 0.950611940076069 Change is -0.000001813501606 Root 7 : 1.048594910606068 Change is -0.000000136805436 Root 8 : 1.081204230100640 Change is -0.000000171483206 Root 9 : 1.097368986288703 Change is -0.000000274164170 Root 10 : 1.120895817450935 Change is -0.000001218978096 Root 11 : 1.121629693240001 Change is -0.000001032757682 Root 12 : 1.146902122953748 Change is -0.000000866483743 Root 13 : 1.150348169386838 Change is -0.000000140229471 Root 14 : 1.168645437510822 Change is -0.000000975876042 Root 15 : 1.170020431556614 Change is -0.000000312079549 Root 16 : 1.178375940779653 Change is -0.000000734596979 Root 17 : 1.200957436100367 Change is -0.000000552145938 Root 18 : 1.205936794208663 Change is -0.000000318011581 Root 19 : 1.215492397904598 Change is -0.000001288209329 Root 20 : 1.228276870012265 Change is -0.000000412722441 Root 21 : 1.240925559795029 Change is -0.000000986519230 Root 22 : 1.270478105009889 Change is -0.000000470562112 Root 23 : 1.430470322367229 Change is -0.000000294334992 Root 24 : 1.543604313376912 Change is -0.000001020836935 Root 25 : 1.559307506098018 Change is -0.000003644920342 Root 26 : 1.574284537557452 Change is -0.000002619392131 Root 27 : 1.579566087839238 Change is -0.000001405526933 Root 28 : 1.700153710945246 Change is -0.000000481672822 Root 29 : 1.703378859376887 Change is -0.000000520135990 Root 30 : 1.707141511691595 Change is -0.000001713708240 Root 31 : 1.712118185926466 Change is -0.000000434294394 Root 32 : 1.786170991572661 Change is -0.000001504625796 Root 33 : 1.789733674713269 Change is -0.000002576038426 Root 34 : 1.793360925863340 Change is -0.000000464916884 Root 35 : 1.804774893585796 Change is -0.000000960076777 Root 36 : 1.835793394991715 Change is -0.000002149290871 Root 37 : 1.884988039062651 Change is -0.000000792510830 Root 38 : 1.934758214147428 Change is -0.000004578477339 Root 39 : 1.955602668798193 Change is -0.000007124908795 Root 40 : 2.042440181944957 Change is -0.000004162236178 Root 41 : 2.060042046984736 Change is -0.000004024390634 Root 42 : 2.081613092476504 Change is -0.000002475840468 Root 43 : 2.083849687709455 Change is -0.000001511715660 Root 44 : 2.138655989572714 Change is -0.000004483111632 Root 45 : 2.155435289700109 Change is -0.000002145318599 Root 46 : 2.172894004099947 Change is -0.000003056372728 Root 47 : 2.201316535341391 Change is -0.000006054426993 Root 48 : 2.207518907875988 Change is -0.000003500706719 Root 49 : 2.212117653732472 Change is -0.000002951098815 Root 50 : 2.258938875330558 Change is -0.000002435989656 Root 51 : 2.318085854820827 Change is -0.000007350727918 Root 52 : 2.320008632488800 Change is -0.000004560156493 Root 53 : 2.323856137934821 Change is -0.000005847059652 Root 54 : 2.405686007496980 Change is -0.000015681397610 Root 55 : 2.408752109151939 Change is -0.000005131270666 Root 56 : 2.410738435427807 Change is -0.000014335836656 Root 57 : 2.457088888401161 Change is -0.000009601357229 Root 58 : 2.468625506345650 Change is -0.000005376220641 Root 59 : 2.491859785624920 Change is -0.000011072050494 Root 60 : 2.509680006606233 Change is -0.000015362770494 Root 61 : 2.510040918402079 Change is -0.000025509956683 Root 62 : 2.511625767444542 Change is -0.000023515118869 Root 63 : 2.538830804611945 Change is -0.000012255900702 Root 64 : 2.542444627615690 Change is -0.000010658775015 Root 65 : 2.559971335447547 Change is -0.000015765692762 Root 66 : 2.571022510350012 Change is -0.000027190562254 Root 67 : 2.585962761940389 Change is -0.000017542162124 Root 68 : 2.588521047497427 Change is -0.000010338536278 Root 69 : 2.588990699098196 Change is -0.000015225372066 Root 70 : 2.591956796014227 Change is -0.000016605856854 Root 71 : 2.635145720006185 Change is -0.000011390257860 Root 72 : 2.645803082549708 Change is -0.000041833473292 Root 73 : 2.675736523516506 Change is -0.000016863121944 Root 74 : 2.677531618250023 Change is -0.000019703992289 Root 75 : 2.695880348571721 Change is -0.000067958393293 Root 76 : 2.717613474348691 Change is -0.000042034370066 Root 77 : 2.717989810070153 Change is -0.000038549204726 Root 78 : 2.735719861876843 Change is -0.000051304905751 Root 79 : 2.769907342048838 Change is -0.000008983357849 Root 80 : 2.771865601734696 Change is -0.000015209958111 Root 81 : 2.772652458240384 Change is -0.000031388483353 Root 82 : 2.787918072991449 Change is -0.000010915923519 Root 83 : 2.789490129832986 Change is -0.000070725209789 Root 84 : 2.820842939929845 Change is -0.000010971272194 Root 85 : 2.823766851286456 Change is -0.000036348187051 Root 86 : 2.831163238422935 Change is -0.000032817395216 Root 87 : 2.847908269717521 Change is -0.000031366136608 Root 88 : 2.881452894826402 Change is -0.000050114382510 Root 89 : 2.886814045397154 Change is -0.000040374804156 Root 90 : 2.904819004386526 Change is -0.000093798084282 Root 91 : 2.929103926809634 Change is -0.000129388136855 Root 92 : 2.931480688627177 Change is -0.000046640497095 Root 93 : 2.956460075047459 Change is -0.000054545562552 Root 94 : 3.024997039398341 Change is -0.000117071208567 Root 95 : 3.037649978380726 Change is -0.003807413495987 Root 96 : 3.072439874758926 Change is -0.010017244189291 Root 97 : 3.078455633787056 Change is -0.000611273294922 Root 98 : 3.080881649669779 Change is -0.010352920797803 Root 99 : 3.102623802516313 Change is -0.001322697658755 Root 100 : 3.106436471093194 Change is -0.000408925176989 Iteration 6 Dimension 700 NMult 1500 Root 1 not converged, maximum delta is 0.000004490082809 Root 2 not converged, maximum delta is 0.000004698410074 Root 3 not converged, maximum delta is 0.000006938207099 Root 4 not converged, maximum delta is 0.000002909439365 Root 5 not converged, maximum delta is 0.000014054743596 Root 6 not converged, maximum delta is 0.000013816139266 Root 7 not converged, maximum delta is 0.000006118331822 Root 8 not converged, maximum delta is 0.000007165283674 Root 9 not converged, maximum delta is 0.000006121193234 Root 10 not converged, maximum delta is 0.000011758164393 Root 11 not converged, maximum delta is 0.000024461668795 Root 12 not converged, maximum delta is 0.000011379852942 Root 13 not converged, maximum delta is 0.000005576767678 Root 14 not converged, maximum delta is 0.000014591433105 Root 15 not converged, maximum delta is 0.000007623119694 Root 16 not converged, maximum delta is 0.000015826153847 Root 17 not converged, maximum delta is 0.000007537063159 Root 18 not converged, maximum delta is 0.000006712812340 Root 19 not converged, maximum delta is 0.000015489073519 Root 20 not converged, maximum delta is 0.000010483665077 Root 21 not converged, maximum delta is 0.000011124590196 Root 22 not converged, maximum delta is 0.000011227732209 Root 23 not converged, maximum delta is 0.000011142821730 Root 24 not converged, maximum delta is 0.000013976499593 Root 25 not converged, maximum delta is 0.000032917026851 Root 26 not converged, maximum delta is 0.000026085721933 Root 27 not converged, maximum delta is 0.000020172171407 Root 28 not converged, maximum delta is 0.000011394818845 Root 29 not converged, maximum delta is 0.000011601142325 Root 30 not converged, maximum delta is 0.000020296537461 Root 31 not converged, maximum delta is 0.000011079266290 Root 32 not converged, maximum delta is 0.000031659005930 Root 33 not converged, maximum delta is 0.000016986062731 Root 34 not converged, maximum delta is 0.000015215612585 Root 35 not converged, maximum delta is 0.000018709466986 Root 36 not converged, maximum delta is 0.000039073993644 Root 37 not converged, maximum delta is 0.000017512166138 Root 38 not converged, maximum delta is 0.000044998620478 Root 39 not converged, maximum delta is 0.000050964518799 Root 40 not converged, maximum delta is 0.000092712259293 Root 41 not converged, maximum delta is 0.000040425258890 Root 42 not converged, maximum delta is 0.000032058502059 Root 43 not converged, maximum delta is 0.000036324398342 Root 44 not converged, maximum delta is 0.000044146112192 Root 45 not converged, maximum delta is 0.000045367980439 Root 46 not converged, maximum delta is 0.000047961942942 Root 47 not converged, maximum delta is 0.000064166424864 Root 48 not converged, maximum delta is 0.000046953747054 Root 49 not converged, maximum delta is 0.000053633999498 Root 50 not converged, maximum delta is 0.000036428747021 Root 51 not converged, maximum delta is 0.000105258370107 Root 52 not converged, maximum delta is 0.000055947594405 Root 53 not converged, maximum delta is 0.000081038226396 Root 54 not converged, maximum delta is 0.000072091767256 Root 55 not converged, maximum delta is 0.000051637078869 Root 56 not converged, maximum delta is 0.000108867411196 Root 57 not converged, maximum delta is 0.000070961171702 Root 58 not converged, maximum delta is 0.000070763901196 Root 59 not converged, maximum delta is 0.000132398199072 Root 60 not converged, maximum delta is 0.000103514106772 Root 61 not converged, maximum delta is 0.000159169367379 Root 62 not converged, maximum delta is 0.000131261251717 Root 63 not converged, maximum delta is 0.000114605831258 Root 64 not converged, maximum delta is 0.000104437042435 Root 65 not converged, maximum delta is 0.000081310629989 Root 66 not converged, maximum delta is 0.000174215400947 Root 67 not converged, maximum delta is 0.000153585136746 Root 68 not converged, maximum delta is 0.000084577242973 Root 69 not converged, maximum delta is 0.000122400862759 Root 70 not converged, maximum delta is 0.000098134938718 Root 71 not converged, maximum delta is 0.000119268210199 Root 72 not converged, maximum delta is 0.000171018457458 Root 73 not converged, maximum delta is 0.000108432381608 Root 74 not converged, maximum delta is 0.000209948722576 Root 75 not converged, maximum delta is 0.000334540768948 Root 76 not converged, maximum delta is 0.001393814152220 Root 77 not converged, maximum delta is 0.001122050393866 Root 78 not converged, maximum delta is 0.000339452641324 Root 79 not converged, maximum delta is 0.000116815646799 Root 80 not converged, maximum delta is 0.000109753416310 Root 81 not converged, maximum delta is 0.000301861833474 Root 82 not converged, maximum delta is 0.000197823547038 Root 83 not converged, maximum delta is 0.000359832832827 Root 84 not converged, maximum delta is 0.000120443565419 Root 85 not converged, maximum delta is 0.000176352935181 Root 86 not converged, maximum delta is 0.000232407401389 Root 87 not converged, maximum delta is 0.000166862666701 Root 88 not converged, maximum delta is 0.000485648785186 Root 89 not converged, maximum delta is 0.000184166562615 Root 90 not converged, maximum delta is 0.000334253400556 Root 91 not converged, maximum delta is 0.000984527609746 Root 92 not converged, maximum delta is 0.000442493191614 Root 93 not converged, maximum delta is 0.000458594100156 Root 94 not converged, maximum delta is 0.000771148203015 Root 95 not converged, maximum delta is 0.018335550846876 Root 96 not converged, maximum delta is 0.030010799552481 Root 97 not converged, maximum delta is 0.085867559683376 Root 98 not converged, maximum delta is 0.076805014153916 Root 99 not converged, maximum delta is 0.005423202403819 Root 100 not converged, maximum delta is 0.002035357348039 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770613964 Change is -0.000000006000805 Root 2 : 0.804514288066325 Change is -0.000000009118679 Root 3 : 0.813733037743344 Change is -0.000000015858673 Root 4 : 0.856902388879633 Change is -0.000000002302699 Root 5 : 0.950151556168421 Change is -0.000000060556773 Root 6 : 0.950611866192245 Change is -0.000000073883824 Root 7 : 1.048594904447110 Change is -0.000000006158959 Root 8 : 1.081204222309236 Change is -0.000000007791405 Root 9 : 1.097368973912876 Change is -0.000000012375828 Root 10 : 1.120895766840972 Change is -0.000000050609962 Root 11 : 1.121629629938707 Change is -0.000000063301294 Root 12 : 1.146902085369626 Change is -0.000000037584122 Root 13 : 1.150348162426293 Change is -0.000000006960546 Root 14 : 1.168645384346198 Change is -0.000000053164625 Root 15 : 1.170020417064986 Change is -0.000000014491628 Root 16 : 1.178375901954243 Change is -0.000000038825410 Root 17 : 1.200957414716481 Change is -0.000000021383886 Root 18 : 1.205936779714540 Change is -0.000000014494122 Root 19 : 1.215492344233446 Change is -0.000000053671152 Root 20 : 1.228276848757361 Change is -0.000000021254904 Root 21 : 1.240925511556342 Change is -0.000000048238687 Root 22 : 1.270478080551199 Change is -0.000000024458689 Root 23 : 1.430470304171200 Change is -0.000000018196029 Root 24 : 1.543604266183089 Change is -0.000000047193822 Root 25 : 1.559307271898231 Change is -0.000000234199787 Root 26 : 1.574284351213324 Change is -0.000000186344128 Root 27 : 1.579566000831894 Change is -0.000000087007344 Root 28 : 1.700153679648213 Change is -0.000000031297033 Root 29 : 1.703378832304499 Change is -0.000000027072388 Root 30 : 1.707141425978645 Change is -0.000000085712950 Root 31 : 1.712118157535909 Change is -0.000000028390557 Root 32 : 1.786170889399526 Change is -0.000000102173135 Root 33 : 1.789733569231467 Change is -0.000000105481802 Root 34 : 1.793360892445798 Change is -0.000000033417542 Root 35 : 1.804774826855424 Change is -0.000000066730372 Root 36 : 1.835793201654862 Change is -0.000000193336853 Root 37 : 1.884987986875513 Change is -0.000000052187138 Root 38 : 1.934757877648006 Change is -0.000000336499422 Root 39 : 1.955602028040063 Change is -0.000000640758130 Root 40 : 2.042439815414176 Change is -0.000000366530781 Root 41 : 2.060041792329901 Change is -0.000000254654835 Root 42 : 2.081612923815109 Change is -0.000000168661395 Root 43 : 2.083849581979026 Change is -0.000000105730429 Root 44 : 2.138655615729666 Change is -0.000000373843048 Root 45 : 2.155435123514841 Change is -0.000000166185267 Root 46 : 2.172893679335006 Change is -0.000000324764941 Root 47 : 2.201316038853856 Change is -0.000000496487535 Root 48 : 2.207518557695989 Change is -0.000000350180000 Root 49 : 2.212117344139130 Change is -0.000000309593342 Root 50 : 2.258938715338042 Change is -0.000000159992516 Root 51 : 2.318085054245381 Change is -0.000000800575446 Root 52 : 2.320008288117016 Change is -0.000000344371784 Root 53 : 2.323855552362638 Change is -0.000000585572183 Root 54 : 2.405684901892344 Change is -0.000001105604636 Root 55 : 2.408751615282150 Change is -0.000000493869789 Root 56 : 2.410737188282646 Change is -0.000001247145161 Root 57 : 2.457088025707650 Change is -0.000000862693512 Root 58 : 2.468624866214222 Change is -0.000000640131428 Root 59 : 2.491858655138463 Change is -0.000001130486457 Root 60 : 2.509678275052694 Change is -0.000001731553540 Root 61 : 2.510038267183830 Change is -0.000002651218249 Root 62 : 2.511623494630244 Change is -0.000002272814298 Root 63 : 2.538829770933980 Change is -0.000001033677966 Root 64 : 2.542443604260332 Change is -0.000001023355357 Root 65 : 2.559970185770470 Change is -0.000001149677077 Root 66 : 2.571019851064603 Change is -0.000002659285409 Root 67 : 2.585960668116007 Change is -0.000002093824382 Root 68 : 2.588519880035029 Change is -0.000001167462398 Root 69 : 2.588989018042386 Change is -0.000001681055810 Root 70 : 2.591954958457448 Change is -0.000001837556779 Root 71 : 2.635144370705100 Change is -0.000001349301084 Root 72 : 2.645799074121309 Change is -0.000004008428398 Root 73 : 2.675734601283973 Change is -0.000001922232533 Root 74 : 2.677529040606203 Change is -0.000002577643821 Root 75 : 2.695871922631424 Change is -0.000008425940297 Root 76 : 2.717609470755380 Change is -0.000004003593312 Root 77 : 2.717986517448647 Change is -0.000003292621505 Root 78 : 2.735710848419989 Change is -0.000009013456854 Root 79 : 2.769906058767163 Change is -0.000001283281675 Root 80 : 2.771864097361159 Change is -0.000001504373537 Root 81 : 2.772647998220089 Change is -0.000004460020296 Root 82 : 2.787916345624758 Change is -0.000001727366691 Root 83 : 2.789480543361077 Change is -0.000009586471910 Root 84 : 2.820841692365143 Change is -0.000001247564702 Root 85 : 2.823763969592266 Change is -0.000002881694190 Root 86 : 2.831159347891126 Change is -0.000003890531810 Root 87 : 2.847904762640912 Change is -0.000003507076609 Root 88 : 2.881443186115207 Change is -0.000009708711195 Root 89 : 2.886810366943818 Change is -0.000003678453336 Root 90 : 2.904807284525264 Change is -0.000011719861261 Root 91 : 2.929076046560877 Change is -0.000027880248757 Root 92 : 2.931471181188145 Change is -0.000009507439032 Root 93 : 2.956449325744560 Change is -0.000010749302899 Root 94 : 3.024974491828982 Change is -0.000022547569359 Root 95 : 3.035840596091116 Change is -0.001809382289610 Root 96 : 3.068943913530460 Change is -0.003495961228467 Root 97 : 3.078107194506273 Change is -0.000348439280784 Root 98 : 3.079377668383618 Change is -0.001503981286161 Root 99 : 3.102504170783671 Change is -0.000119631732642 Root 100 : 3.106342903780513 Change is -0.000093567312681 Iteration 7 Dimension 800 NMult 1600 Root 1 has converged. Root 2 has converged. Root 3 not converged, maximum delta is 0.000001165842197 Root 4 has converged. Root 5 not converged, maximum delta is 0.000001931344329 Root 6 not converged, maximum delta is 0.000002110874206 Root 7 not converged, maximum delta is 0.000001011033699 Root 8 has converged. Root 9 not converged, maximum delta is 0.000001154077680 Root 10 not converged, maximum delta is 0.000002270294082 Root 11 not converged, maximum delta is 0.000003745754434 Root 12 not converged, maximum delta is 0.000001746622012 Root 13 not converged, maximum delta is 0.000001192152867 Root 14 not converged, maximum delta is 0.000002309876066 Root 15 not converged, maximum delta is 0.000001000864957 Root 16 not converged, maximum delta is 0.000002179402282 Root 17 not converged, maximum delta is 0.000001159687370 Root 18 not converged, maximum delta is 0.000001178343399 Root 19 not converged, maximum delta is 0.000003481419296 Root 20 not converged, maximum delta is 0.000002414168040 Root 21 not converged, maximum delta is 0.000002200355273 Root 22 not converged, maximum delta is 0.000001789611484 Root 23 not converged, maximum delta is 0.000001672999354 Root 24 not converged, maximum delta is 0.000002430739851 Root 25 not converged, maximum delta is 0.000004301299858 Root 26 not converged, maximum delta is 0.000003979553621 Root 27 not converged, maximum delta is 0.000003442276193 Root 28 not converged, maximum delta is 0.000002728517094 Root 29 not converged, maximum delta is 0.000001749706104 Root 30 not converged, maximum delta is 0.000003283819648 Root 31 not converged, maximum delta is 0.000001403151778 Root 32 not converged, maximum delta is 0.000005720085599 Root 33 not converged, maximum delta is 0.000003705223360 Root 34 not converged, maximum delta is 0.000002226309644 Root 35 not converged, maximum delta is 0.000002817282024 Root 36 not converged, maximum delta is 0.000005765065747 Root 37 not converged, maximum delta is 0.000003907107435 Root 38 not converged, maximum delta is 0.000005825958793 Root 39 not converged, maximum delta is 0.000011688202035 Root 40 not converged, maximum delta is 0.000013132194621 Root 41 not converged, maximum delta is 0.000010042381906 Root 42 not converged, maximum delta is 0.000005401539584 Root 43 not converged, maximum delta is 0.000007846135293 Root 44 not converged, maximum delta is 0.000010052360647 Root 45 not converged, maximum delta is 0.000005479556958 Root 46 not converged, maximum delta is 0.000005867317239 Root 47 not converged, maximum delta is 0.000010514161335 Root 48 not converged, maximum delta is 0.000007843138160 Root 49 not converged, maximum delta is 0.000012429944336 Root 50 not converged, maximum delta is 0.000005227584683 Root 51 not converged, maximum delta is 0.000013007913480 Root 52 not converged, maximum delta is 0.000013895570341 Root 53 not converged, maximum delta is 0.000014027844287 Root 54 not converged, maximum delta is 0.000013117711080 Root 55 not converged, maximum delta is 0.000008307308726 Root 56 not converged, maximum delta is 0.000023792172700 Root 57 not converged, maximum delta is 0.000016776812885 Root 58 not converged, maximum delta is 0.000017450198190 Root 59 not converged, maximum delta is 0.000024772956705 Root 60 not converged, maximum delta is 0.000017978686658 Root 61 not converged, maximum delta is 0.000030441021838 Root 62 not converged, maximum delta is 0.000019162533458 Root 63 not converged, maximum delta is 0.000019493968178 Root 64 not converged, maximum delta is 0.000018358345616 Root 65 not converged, maximum delta is 0.000019305422525 Root 66 not converged, maximum delta is 0.000025351098431 Root 67 not converged, maximum delta is 0.000033940026602 Root 68 not converged, maximum delta is 0.000020056672076 Root 69 not converged, maximum delta is 0.000025253812812 Root 70 not converged, maximum delta is 0.000026421819482 Root 71 not converged, maximum delta is 0.000020267209758 Root 72 not converged, maximum delta is 0.000037575861110 Root 73 not converged, maximum delta is 0.000028089991867 Root 74 not converged, maximum delta is 0.000061274789336 Root 75 not converged, maximum delta is 0.000067523189927 Root 76 not converged, maximum delta is 0.000095372265528 Root 77 not converged, maximum delta is 0.000080855771773 Root 78 not converged, maximum delta is 0.000048024202809 Root 79 not converged, maximum delta is 0.000024823161260 Root 80 not converged, maximum delta is 0.000015759028092 Root 81 not converged, maximum delta is 0.000053999686473 Root 82 not converged, maximum delta is 0.000025104397533 Root 83 not converged, maximum delta is 0.000054088682586 Root 84 not converged, maximum delta is 0.000023997718420 Root 85 not converged, maximum delta is 0.000041057082969 Root 86 not converged, maximum delta is 0.000033519311534 Root 87 not converged, maximum delta is 0.000045401284389 Root 88 not converged, maximum delta is 0.000050716502570 Root 89 not converged, maximum delta is 0.000042581716053 Root 90 not converged, maximum delta is 0.000084626764203 Root 91 not converged, maximum delta is 0.000231770143110 Root 92 not converged, maximum delta is 0.000094618265560 Root 93 not converged, maximum delta is 0.000130051292322 Root 94 not converged, maximum delta is 0.000204331210340 Root 95 not converged, maximum delta is 0.001737501672563 Root 96 not converged, maximum delta is 0.002314312820468 Root 97 not converged, maximum delta is 0.014786246245021 Root 98 not converged, maximum delta is 0.013087707586269 Root 99 not converged, maximum delta is 0.000501890258099 Root 100 not converged, maximum delta is 0.000604577343007 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770432241 Change is -0.000000000181722 Root 2 : 0.804514287899248 Change is -0.000000000167077 Root 3 : 0.813733037373895 Change is -0.000000000369449 Root 4 : 0.856902388815855 Change is -0.000000000063777 Root 5 : 0.950151554495432 Change is -0.000000001672989 Root 6 : 0.950611864318807 Change is -0.000000001873438 Root 7 : 1.048594904237335 Change is -0.000000000209775 Root 8 : 1.081204222045424 Change is -0.000000000263811 Root 9 : 1.097368973407081 Change is -0.000000000505795 Root 10 : 1.120895765287062 Change is -0.000000001553911 Root 11 : 1.121629627890555 Change is -0.000000002048152 Root 12 : 1.146902084232532 Change is -0.000000001137094 Root 13 : 1.150348162180950 Change is -0.000000000245343 Root 14 : 1.168645382643637 Change is -0.000000001702561 Root 15 : 1.170020416661448 Change is -0.000000000403538 Root 16 : 1.178375900538464 Change is -0.000000001415778 Root 17 : 1.200957414199129 Change is -0.000000000517352 Root 18 : 1.205936779206392 Change is -0.000000000508149 Root 19 : 1.215492342428137 Change is -0.000000001805309 Root 20 : 1.228276847792145 Change is -0.000000000965216 Root 21 : 1.240925510256240 Change is -0.000000001300102 Root 22 : 1.270478079453942 Change is -0.000000001097257 Root 23 : 1.430470303414644 Change is -0.000000000756556 Root 24 : 1.543604264430797 Change is -0.000000001752293 Root 25 : 1.559307264247363 Change is -0.000000007650868 Root 26 : 1.574284345115949 Change is -0.000000006097376 Root 27 : 1.579565997909935 Change is -0.000000002921959 Root 28 : 1.700153678383850 Change is -0.000000001264363 Root 29 : 1.703378831339500 Change is -0.000000000964999 Root 30 : 1.707141422115104 Change is -0.000000003863541 Root 31 : 1.712118156584433 Change is -0.000000000951477 Root 32 : 1.786170883565710 Change is -0.000000005833815 Root 33 : 1.789733565658528 Change is -0.000000003572939 Root 34 : 1.793360891134275 Change is -0.000000001311523 Root 35 : 1.804774824257769 Change is -0.000000002597655 Root 36 : 1.835793191053047 Change is -0.000000010601815 Root 37 : 1.884987984292910 Change is -0.000000002582604 Root 38 : 1.934757865243846 Change is -0.000000012404160 Root 39 : 1.955601999355663 Change is -0.000000028684400 Root 40 : 2.042439796158741 Change is -0.000000019255434 Root 41 : 2.060041778355594 Change is -0.000000013974307 Root 42 : 2.081612916423085 Change is -0.000000007392024 Root 43 : 2.083849576010964 Change is -0.000000005968062 Root 44 : 2.138655594419371 Change is -0.000000021310295 Root 45 : 2.155435117099364 Change is -0.000000006415477 Root 46 : 2.172893666652988 Change is -0.000000012682018 Root 47 : 2.201316016532692 Change is -0.000000022321164 Root 48 : 2.207518540405328 Change is -0.000000017290661 Root 49 : 2.212117326454331 Change is -0.000000017684799 Root 50 : 2.258938708261210 Change is -0.000000007076831 Root 51 : 2.318085014783365 Change is -0.000000039462016 Root 52 : 2.320008266599175 Change is -0.000000021517841 Root 53 : 2.323855517673833 Change is -0.000000034688806 Root 54 : 2.405684848824568 Change is -0.000000053067776 Root 55 : 2.408751590131165 Change is -0.000000025150985 Root 56 : 2.410737116318329 Change is -0.000000071964317 Root 57 : 2.457087976742452 Change is -0.000000048965197 Root 58 : 2.468624833512453 Change is -0.000000032701769 Root 59 : 2.491858576067273 Change is -0.000000079071190 Root 60 : 2.509678168736624 Change is -0.000000106316069 Root 61 : 2.510038111714838 Change is -0.000000155468992 Root 62 : 2.511623356258894 Change is -0.000000138371350 Root 63 : 2.538829718982770 Change is -0.000000051951210 Root 64 : 2.542443535952362 Change is -0.000000068307970 Root 65 : 2.559970111055964 Change is -0.000000074714506 Root 66 : 2.571019708760806 Change is -0.000000142303797 Root 67 : 2.585960540883210 Change is -0.000000127232797 Root 68 : 2.588519791689666 Change is -0.000000088345364 Root 69 : 2.588988899753364 Change is -0.000000118289022 Root 70 : 2.591954833705892 Change is -0.000000124751557 Root 71 : 2.635144304224470 Change is -0.000000066480631 Root 72 : 2.645798782192270 Change is -0.000000291929039 Root 73 : 2.675734443011863 Change is -0.000000158272111 Root 74 : 2.677528789111692 Change is -0.000000251494511 Root 75 : 2.695871478948948 Change is -0.000000443682475 Root 76 : 2.717609205634710 Change is -0.000000265120670 Root 77 : 2.717986298531835 Change is -0.000000218916813 Root 78 : 2.735710361070325 Change is -0.000000487349664 Root 79 : 2.769905966514139 Change is -0.000000092253024 Root 80 : 2.771864006251492 Change is -0.000000091109667 Root 81 : 2.772647704357162 Change is -0.000000293862927 Root 82 : 2.787916249528763 Change is -0.000000096095995 Root 83 : 2.789479999847550 Change is -0.000000543513527 Root 84 : 2.820841606437933 Change is -0.000000085927210 Root 85 : 2.823763766126725 Change is -0.000000203465541 Root 86 : 2.831159074203711 Change is -0.000000273687415 Root 87 : 2.847904445793571 Change is -0.000000316847341 Root 88 : 2.881442643451297 Change is -0.000000542663910 Root 89 : 2.886810088912206 Change is -0.000000278031612 Root 90 : 2.904806203547034 Change is -0.000001080978230 Root 91 : 2.929073385265566 Change is -0.000002661295311 Root 92 : 2.931470227619858 Change is -0.000000953568287 Root 93 : 2.956448143679811 Change is -0.000001182064750 Root 94 : 3.024972216188705 Change is -0.000002275640277 Root 95 : 3.035695515690472 Change is -0.000145080400644 Root 96 : 3.068690078321155 Change is -0.000253835209304 Root 97 : 3.078041018260733 Change is -0.000066176245540 Root 98 : 3.079248884062761 Change is -0.000128784320856 Root 99 : 3.102492563050730 Change is -0.000011607732942 Root 100 : 3.106331910003636 Change is -0.000010993776878 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 196 NMult 1796 Excitation Energies [eV] at current iteration: Root 1 : 0.799144773686457 Root 2 : 0.804514291614339 Root 3 : 0.813733041367870 Root 4 : 0.856902392820360 Root 5 : 0.950151558887238 Root 6 : 0.950611868522177 Root 7 : 1.048594908595976 Root 8 : 1.081204226013160 Root 9 : 1.097368977106020 Root 10 : 1.120895769361345 Root 11 : 1.121629632423924 Root 12 : 1.146902089414114 Root 13 : 1.150348167009815 Root 14 : 1.168645387276704 Root 15 : 1.170020420849912 Root 16 : 1.178375905348612 Root 17 : 1.200957419088380 Root 18 : 1.205936783517944 Root 19 : 1.215492347115577 Root 20 : 1.228276851258426 Root 21 : 1.240925514669323 Root 22 : 1.270478083119343 Root 23 : 1.430470308828813 Root 24 : 1.543604268509823 Root 25 : 1.559307269222306 Root 26 : 1.574284348966493 Root 27 : 1.579566001917614 Root 28 : 1.700153682887060 Root 29 : 1.703378835390013 Root 30 : 1.707141425708126 Root 31 : 1.712118160450291 Root 32 : 1.786170887169027 Root 33 : 1.789733569974457 Root 34 : 1.793360895777304 Root 35 : 1.804774828985757 Root 36 : 1.835793195211873 Root 37 : 1.884987990177861 Root 38 : 1.934757868277209 Root 39 : 1.955602002947480 Root 40 : 2.042439799428736 Root 41 : 2.060041782423760 Root 42 : 2.081612920281223 Root 43 : 2.083849580764188 Root 44 : 2.138655597963009 Root 45 : 2.155435120987613 Root 46 : 2.172893671534593 Root 47 : 2.201316020383378 Root 48 : 2.207518544063726 Root 49 : 2.212117329310631 Root 50 : 2.258938712203783 Root 51 : 2.318085018041212 Root 52 : 2.320008270231575 Root 53 : 2.323855520952312 Root 54 : 2.405684849317479 Root 55 : 2.408751591729745 Root 56 : 2.410737115111848 Root 57 : 2.457087978475128 Root 58 : 2.468624836814791 Root 59 : 2.491858576969548 Root 60 : 2.509678166692352 Root 61 : 2.510038106080894 Root 62 : 2.511623352501131 Root 63 : 2.538829720078204 Root 64 : 2.542443537111269 Root 65 : 2.559970111271697 Root 66 : 2.571019706095328 Root 67 : 2.585960536126922 Root 68 : 2.588519789518335 Root 69 : 2.588988895850706 Root 70 : 2.591954829579543 Root 71 : 2.635144304687800 Root 72 : 2.645798774941597 Root 73 : 2.675734439469444 Root 74 : 2.677528778249648 Root 75 : 2.695871463010247 Root 76 : 2.717609194990660 Root 77 : 2.717986289795338 Root 78 : 2.735710345583531 Root 79 : 2.769905964724626 Root 80 : 2.771864004599681 Root 81 : 2.772647694984278 Root 82 : 2.787916250339276 Root 83 : 2.789479974889580 Root 84 : 2.820841606046324 Root 85 : 2.823763761015426 Root 86 : 2.831159064392770 Root 87 : 2.847904432618781 Root 88 : 2.881442617372252 Root 89 : 2.886810078618716 Root 90 : 2.904806154853930 Root 91 : 2.929073258669372 Root 92 : 2.931470176855615 Root 93 : 2.956448042648905 Root 94 : 3.024972067913311 Root 95 : 3.035686714479767 Root 96 : 3.068674007924953 Root 97 : 3.078037253082246 Root 98 : 3.079242319649352 Root 99 : 3.102492000782223 Root 100 : 3.106331080606888 Iteration 2 Dimension 296 NMult 1896 Root 1 not converged, maximum delta is 0.000001053638833 Root 2 not converged, maximum delta is 0.000001075625688 Root 3 not converged, maximum delta is 0.000001019081813 Root 4 not converged, maximum delta is 0.000001068908183 Root 5 not converged, maximum delta is 0.000001095151828 Root 6 not converged, maximum delta is 0.000001062966146 Root 7 not converged, maximum delta is 0.000001043542851 Root 8 not converged, maximum delta is 0.000001035159438 Root 9 not converged, maximum delta is 0.000001081038434 Root 10 not converged, maximum delta is 0.000001046785211 Root 11 not converged, maximum delta is 0.000001079962716 Root 12 not converged, maximum delta is 0.000001059504924 Root 13 not converged, maximum delta is 0.000001044157183 Root 14 not converged, maximum delta is 0.000001064670548 Root 15 not converged, maximum delta is 0.000001070015399 Root 16 not converged, maximum delta is 0.000001047122741 Root 17 not converged, maximum delta is 0.000001043792851 Root 18 not converged, maximum delta is 0.000001057502156 Root 19 not converged, maximum delta is 0.000001035722539 Root 20 not converged, maximum delta is 0.000001029547069 Root 21 not converged, maximum delta is 0.000001026050200 Root 22 not converged, maximum delta is 0.000001030057224 Root 23 not converged, maximum delta is 0.000001093414690 Root 24 not converged, maximum delta is 0.000001071077900 Root 25 not converged, maximum delta is 0.000001036420267 Root 26 not converged, maximum delta is 0.000001013088549 Root 27 not converged, maximum delta is 0.000001034081334 Root 28 not converged, maximum delta is 0.000001075778352 Root 29 not converged, maximum delta is 0.000001040437899 Root 30 not converged, maximum delta is 0.000001003585354 Root 31 not converged, maximum delta is 0.000001037203992 Root 32 not converged, maximum delta is 0.000001038299252 Root 33 not converged, maximum delta is 0.000001039313763 Root 34 not converged, maximum delta is 0.000001094059527 Root 35 not converged, maximum delta is 0.000001033728823 Root 36 not converged, maximum delta is 0.000001031435568 Root 37 not converged, maximum delta is 0.000001102881069 Root 38 not converged, maximum delta is 0.000001034427949 Root 39 not converged, maximum delta is 0.000001088011936 Root 40 not converged, maximum delta is 0.000001060340231 Root 41 not converged, maximum delta is 0.000001045225621 Root 42 not converged, maximum delta is 0.000001087156405 Root 43 not converged, maximum delta is 0.000001260880798 Root 44 not converged, maximum delta is 0.000001053920032 Root 45 not converged, maximum delta is 0.000001044113111 Root 46 not converged, maximum delta is 0.000001124918492 Root 47 not converged, maximum delta is 0.000001135080803 Root 48 not converged, maximum delta is 0.000001061648925 Root 49 not converged, maximum delta is 0.000001057030015 Root 50 not converged, maximum delta is 0.000001047676294 Root 51 not converged, maximum delta is 0.000001068745352 Root 52 not converged, maximum delta is 0.000001078273653 Root 53 not converged, maximum delta is 0.000001050471902 Root 54 not converged, maximum delta is 0.000001106580323 Root 55 not converged, maximum delta is 0.000001068540183 Root 56 not converged, maximum delta is 0.000001042473470 Root 57 not converged, maximum delta is 0.000001437510424 Root 58 not converged, maximum delta is 0.000001085239456 Root 59 not converged, maximum delta is 0.000001445660240 Root 60 not converged, maximum delta is 0.000001222949991 Root 61 not converged, maximum delta is 0.000001406403269 Root 62 not converged, maximum delta is 0.000001116966479 Root 63 not converged, maximum delta is 0.000001046126719 Root 64 not converged, maximum delta is 0.000001212869916 Root 65 not converged, maximum delta is 0.000001109082087 Root 66 not converged, maximum delta is 0.000001205280091 Root 67 not converged, maximum delta is 0.000002356708911 Root 68 not converged, maximum delta is 0.000001122701922 Root 69 not converged, maximum delta is 0.000001268108407 Root 70 not converged, maximum delta is 0.000001270447683 Root 71 not converged, maximum delta is 0.000001137257502 Root 72 not converged, maximum delta is 0.000002182487041 Root 73 not converged, maximum delta is 0.000001379838243 Root 74 not converged, maximum delta is 0.000002200100487 Root 75 not converged, maximum delta is 0.000002856523122 Root 76 not converged, maximum delta is 0.000003811708214 Root 77 not converged, maximum delta is 0.000003712786082 Root 78 not converged, maximum delta is 0.000002671833736 Root 79 not converged, maximum delta is 0.000001140576951 Root 80 not converged, maximum delta is 0.000001139123427 Root 81 not converged, maximum delta is 0.000002836912037 Root 82 not converged, maximum delta is 0.000001104889763 Root 83 not converged, maximum delta is 0.000004965616836 Root 84 not converged, maximum delta is 0.000002254404589 Root 85 not converged, maximum delta is 0.000001587941608 Root 86 not converged, maximum delta is 0.000002819623902 Root 87 not converged, maximum delta is 0.000002757265756 Root 88 not converged, maximum delta is 0.000004940314013 Root 89 not converged, maximum delta is 0.000002625679914 Root 90 not converged, maximum delta is 0.000005499464835 Root 91 not converged, maximum delta is 0.000011500363309 Root 92 not converged, maximum delta is 0.000009052181157 Root 93 not converged, maximum delta is 0.000010504539208 Root 94 not converged, maximum delta is 0.000011263796354 Root 95 not converged, maximum delta is 0.000084016828107 Root 96 not converged, maximum delta is 0.000117642248348 Root 97 not converged, maximum delta is 0.000076884238993 Root 98 not converged, maximum delta is 0.000073185522037 Root 99 not converged, maximum delta is 0.000021791260718 Root 100 not converged, maximum delta is 0.000039255826484 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770463692 Change is -0.000000003222765 Root 2 : 0.804514287929469 Change is -0.000000003684870 Root 3 : 0.813733037400555 Change is -0.000000003967315 Root 4 : 0.856902388853322 Change is -0.000000003967038 Root 5 : 0.950151554484460 Change is -0.000000004402778 Root 6 : 0.950611864300133 Change is -0.000000004222044 Root 7 : 1.048594904281833 Change is -0.000000004314143 Root 8 : 1.081204222076710 Change is -0.000000003936450 Root 9 : 1.097368973421066 Change is -0.000000003684953 Root 10 : 1.120895765272837 Change is -0.000000004088508 Root 11 : 1.121629627891567 Change is -0.000000004532357 Root 12 : 1.146902084255037 Change is -0.000000005159078 Root 13 : 1.150348162212336 Change is -0.000000004797479 Root 14 : 1.168645382637427 Change is -0.000000004639277 Root 15 : 1.170020416676398 Change is -0.000000004173514 Root 16 : 1.178375900529810 Change is -0.000000004818802 Root 17 : 1.200957414232591 Change is -0.000000004855789 Root 18 : 1.205936779227978 Change is -0.000000004289965 Root 19 : 1.215492342413041 Change is -0.000000004702537 Root 20 : 1.228276847784855 Change is -0.000000003473571 Root 21 : 1.240925510255843 Change is -0.000000004413479 Root 22 : 1.270478079445312 Change is -0.000000003674031 Root 23 : 1.430470303426392 Change is -0.000000005402421 Root 24 : 1.543604264413196 Change is -0.000000004096627 Root 25 : 1.559307264073889 Change is -0.000000005148416 Root 26 : 1.574284344971195 Change is -0.000000003995299 Root 27 : 1.579565997852365 Change is -0.000000004065249 Root 28 : 1.700153678362617 Change is -0.000000004524443 Root 29 : 1.703378831338280 Change is -0.000000004051734 Root 30 : 1.707141421993254 Change is -0.000000003714872 Root 31 : 1.712118156577161 Change is -0.000000003873130 Root 32 : 1.786170883374237 Change is -0.000000003794790 Root 33 : 1.789733565593447 Change is -0.000000004381010 Root 34 : 1.793360891134025 Change is -0.000000004643279 Root 35 : 1.804774824202054 Change is -0.000000004783704 Root 36 : 1.835793190700430 Change is -0.000000004511443 Root 37 : 1.884987984209639 Change is -0.000000005968222 Root 38 : 1.934757864821986 Change is -0.000000003455223 Root 39 : 1.955601998388104 Change is -0.000000004559376 Root 40 : 2.042439795224362 Change is -0.000000004204374 Root 41 : 2.060041777670516 Change is -0.000000004753245 Root 42 : 2.081612916190387 Change is -0.000000004090835 Root 43 : 2.083849575811629 Change is -0.000000004952558 Root 44 : 2.138655593629736 Change is -0.000000004333274 Root 45 : 2.155435116927172 Change is -0.000000004060441 Root 46 : 2.172893666187553 Change is -0.000000005347040 Root 47 : 2.201316015678598 Change is -0.000000004704780 Root 48 : 2.207518539730958 Change is -0.000000004332768 Root 49 : 2.212117325764506 Change is -0.000000003546125 Root 50 : 2.258938708074211 Change is -0.000000004129571 Root 51 : 2.318085013497242 Change is -0.000000004543970 Root 52 : 2.320008265496798 Change is -0.000000004734777 Root 53 : 2.323855515973330 Change is -0.000000004978982 Root 54 : 2.405684846163350 Change is -0.000000003154129 Root 55 : 2.408751589007293 Change is -0.000000002722452 Root 56 : 2.410737112754377 Change is -0.000000002357472 Root 57 : 2.457087974204380 Change is -0.000000004270748 Root 58 : 2.468624832030858 Change is -0.000000004783933 Root 59 : 2.491858572396819 Change is -0.000000004572729 Root 60 : 2.509678163704893 Change is -0.000000002987459 Root 61 : 2.510038102983377 Change is -0.000000003097517 Root 62 : 2.511623349532696 Change is -0.000000002968435 Root 63 : 2.538829716463941 Change is -0.000000003614263 Root 64 : 2.542443532447119 Change is -0.000000004664150 Root 65 : 2.559970107668895 Change is -0.000000003602802 Root 66 : 2.571019702087300 Change is -0.000000004008027 Root 67 : 2.585960532507024 Change is -0.000000003619898 Root 68 : 2.588519787007943 Change is -0.000000002510392 Root 69 : 2.588988893090149 Change is -0.000000002760557 Root 70 : 2.591954826621722 Change is -0.000000002957821 Root 71 : 2.635144301044882 Change is -0.000000003642917 Root 72 : 2.645798769625510 Change is -0.000000005316087 Root 73 : 2.675734434988545 Change is -0.000000004480900 Root 74 : 2.677528773311417 Change is -0.000000004938230 Root 75 : 2.695871457591629 Change is -0.000000005418618 Root 76 : 2.717609190080509 Change is -0.000000004910151 Root 77 : 2.717986285678965 Change is -0.000000004116373 Root 78 : 2.735710339803685 Change is -0.000000005779846 Root 79 : 2.769905962162286 Change is -0.000000002562340 Root 80 : 2.771864001924889 Change is -0.000000002674792 Root 81 : 2.772647691381824 Change is -0.000000003602454 Root 82 : 2.787916245649943 Change is -0.000000004689333 Root 83 : 2.789479968534565 Change is -0.000000006355015 Root 84 : 2.820841600910635 Change is -0.000000005135689 Root 85 : 2.823763756537780 Change is -0.000000004477646 Root 86 : 2.831159059328972 Change is -0.000000005063797 Root 87 : 2.847904427431054 Change is -0.000000005187726 Root 88 : 2.881442609708136 Change is -0.000000007664116 Root 89 : 2.886810072391162 Change is -0.000000006227553 Root 90 : 2.904806145341285 Change is -0.000000009512646 Root 91 : 2.929073238262260 Change is -0.000000020407112 Root 92 : 2.931470165335977 Change is -0.000000011519638 Root 93 : 2.956448021187525 Change is -0.000000021461380 Root 94 : 3.024972046823767 Change is -0.000000021089544 Root 95 : 3.035685619553831 Change is -0.000001094925937 Root 96 : 3.068671934920064 Change is -0.000002073004889 Root 97 : 3.078036827314894 Change is -0.000000425767352 Root 98 : 3.079241584132136 Change is -0.000000735517216 Root 99 : 3.102491935612971 Change is -0.000000065169253 Root 100 : 3.106330955668259 Change is -0.000000124938629 Iteration 3 Dimension 396 NMult 1996 Root 1 not converged, maximum delta is 0.000001011309511 Root 2 not converged, maximum delta is 0.000001032282819 Root 3 not converged, maximum delta is 0.000001016234330 Root 4 not converged, maximum delta is 0.000001068908183 Root 5 not converged, maximum delta is 0.000001010289732 Root 6 not converged, maximum delta is 0.000001037644011 Root 7 not converged, maximum delta is 0.000001042529211 Root 8 not converged, maximum delta is 0.000001017193503 Root 9 not converged, maximum delta is 0.000001037862099 Root 10 has converged. Root 11 not converged, maximum delta is 0.000001066798964 Root 12 not converged, maximum delta is 0.000001045657900 Root 13 not converged, maximum delta is 0.000001044156830 Root 14 not converged, maximum delta is 0.000001064670912 Root 15 not converged, maximum delta is 0.000001056340011 Root 16 not converged, maximum delta is 0.000001032686849 Root 17 not converged, maximum delta is 0.000001043792847 Root 18 not converged, maximum delta is 0.000001044178508 Root 19 not converged, maximum delta is 0.000001035721497 Root 20 not converged, maximum delta is 0.000001022004678 Root 21 not converged, maximum delta is 0.000001026049915 Root 22 not converged, maximum delta is 0.000001007930697 Root 23 not converged, maximum delta is 0.000001078666528 Root 24 not converged, maximum delta is 0.000001025790448 Root 25 not converged, maximum delta is 0.000001036420261 Root 26 not converged, maximum delta is 0.000001033887336 Root 27 not converged, maximum delta is 0.000001025219918 Root 28 not converged, maximum delta is 0.000001053792394 Root 29 not converged, maximum delta is 0.000001034253778 Root 30 has converged. Root 31 not converged, maximum delta is 0.000001039384438 Root 32 not converged, maximum delta is 0.000001038296804 Root 33 not converged, maximum delta is 0.000001034703234 Root 34 not converged, maximum delta is 0.000001042262285 Root 35 not converged, maximum delta is 0.000001033728621 Root 36 not converged, maximum delta is 0.000001027062928 Root 37 not converged, maximum delta is 0.000001038900499 Root 38 not converged, maximum delta is 0.000001015782700 Root 39 not converged, maximum delta is 0.000001072980872 Root 40 not converged, maximum delta is 0.000001026417525 Root 41 not converged, maximum delta is 0.000001101428811 Root 42 not converged, maximum delta is 0.000001036420289 Root 43 not converged, maximum delta is 0.000001200684270 Root 44 not converged, maximum delta is 0.000001047726108 Root 45 not converged, maximum delta is 0.000001033884180 Root 46 not converged, maximum delta is 0.000001089311146 Root 47 not converged, maximum delta is 0.000001036728353 Root 48 not converged, maximum delta is 0.000001044328802 Root 49 not converged, maximum delta is 0.000001012116500 Root 50 not converged, maximum delta is 0.000001080880373 Root 51 not converged, maximum delta is 0.000001068749246 Root 52 not converged, maximum delta is 0.000001049954875 Root 53 not converged, maximum delta is 0.000001035370830 Root 54 not converged, maximum delta is 0.000001009664214 Root 55 not converged, maximum delta is 0.000001006492026 Root 56 not converged, maximum delta is 0.000001042471420 Root 57 not converged, maximum delta is 0.000001084361898 Root 58 not converged, maximum delta is 0.000001037288066 Root 59 not converged, maximum delta is 0.000001064997312 Root 60 not converged, maximum delta is 0.000001006054083 Root 61 not converged, maximum delta is 0.000001066361696 Root 62 not converged, maximum delta is 0.000001008636063 Root 63 not converged, maximum delta is 0.000001019254919 Root 64 not converged, maximum delta is 0.000001101550155 Root 65 not converged, maximum delta is 0.000001020619931 Root 66 not converged, maximum delta is 0.000001034256596 Root 67 not converged, maximum delta is 0.000001235387486 Root 68 not converged, maximum delta is 0.000001039273633 Root 69 not converged, maximum delta is 0.000001096036908 Root 70 not converged, maximum delta is 0.000001067208749 Root 71 not converged, maximum delta is 0.000001078517056 Root 72 not converged, maximum delta is 0.000001053397252 Root 73 not converged, maximum delta is 0.000001152217103 Root 74 not converged, maximum delta is 0.000001919256919 Root 75 not converged, maximum delta is 0.000001414161662 Root 76 not converged, maximum delta is 0.000001248015141 Root 77 not converged, maximum delta is 0.000001056333009 Root 78 not converged, maximum delta is 0.000001059600794 Root 79 not converged, maximum delta is 0.000001122236147 Root 80 not converged, maximum delta is 0.000001033595132 Root 81 not converged, maximum delta is 0.000001149291699 Root 82 not converged, maximum delta is 0.000001036543748 Root 83 not converged, maximum delta is 0.000002051860895 Root 84 not converged, maximum delta is 0.000001509750953 Root 85 not converged, maximum delta is 0.000001133656372 Root 86 not converged, maximum delta is 0.000001177505463 Root 87 not converged, maximum delta is 0.000001053721891 Root 88 not converged, maximum delta is 0.000001809590596 Root 89 not converged, maximum delta is 0.000002174211142 Root 90 not converged, maximum delta is 0.000002365386183 Root 91 not converged, maximum delta is 0.000005719010474 Root 92 not converged, maximum delta is 0.000003593474085 Root 93 not converged, maximum delta is 0.000008632100119 Root 94 not converged, maximum delta is 0.000004400728480 Root 95 not converged, maximum delta is 0.000028717828154 Root 96 not converged, maximum delta is 0.000040718687058 Root 97 not converged, maximum delta is 0.000016851196048 Root 98 not converged, maximum delta is 0.000024128348100 Root 99 not converged, maximum delta is 0.000007973006514 Root 100 not converged, maximum delta is 0.000015986734184 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770428830 Change is -0.000000000034861 Root 2 : 0.804514287897598 Change is -0.000000000031871 Root 3 : 0.813733037368729 Change is -0.000000000031826 Root 4 : 0.856902388815678 Change is -0.000000000037643 Root 5 : 0.950151554453570 Change is -0.000000000030890 Root 6 : 0.950611864270436 Change is -0.000000000029697 Root 7 : 1.048594904234284 Change is -0.000000000047549 Root 8 : 1.081204222040827 Change is -0.000000000035884 Root 9 : 1.097368973391818 Change is -0.000000000029248 Root 10 : 1.120895765240115 Change is -0.000000000032722 Root 11 : 1.121629627840685 Change is -0.000000000050882 Root 12 : 1.146902084199489 Change is -0.000000000055547 Root 13 : 1.150348162175217 Change is -0.000000000037119 Root 14 : 1.168645382602939 Change is -0.000000000034488 Root 15 : 1.170020416648966 Change is -0.000000000027432 Root 16 : 1.178375900486646 Change is -0.000000000043164 Root 17 : 1.200957414188220 Change is -0.000000000044371 Root 18 : 1.205936779193564 Change is -0.000000000034415 Root 19 : 1.215492342373349 Change is -0.000000000039691 Root 20 : 1.228276847762587 Change is -0.000000000022269 Root 21 : 1.240925510213314 Change is -0.000000000042529 Root 22 : 1.270478079421565 Change is -0.000000000023747 Root 23 : 1.430470303388924 Change is -0.000000000037468 Root 24 : 1.543604264377577 Change is -0.000000000035619 Root 25 : 1.559307264034793 Change is -0.000000000039097 Root 26 : 1.574284344927173 Change is -0.000000000044022 Root 27 : 1.579565997820828 Change is -0.000000000031536 Root 28 : 1.700153678325818 Change is -0.000000000036799 Root 29 : 1.703378831308283 Change is -0.000000000029997 Root 30 : 1.707141421971663 Change is -0.000000000021591 Root 31 : 1.712118156548711 Change is -0.000000000028451 Root 32 : 1.786170883339427 Change is -0.000000000034810 Root 33 : 1.789733565565661 Change is -0.000000000027786 Root 34 : 1.793360891093578 Change is -0.000000000040446 Root 35 : 1.804774824168632 Change is -0.000000000033421 Root 36 : 1.835793190663325 Change is -0.000000000037106 Root 37 : 1.884987984159703 Change is -0.000000000049936 Root 38 : 1.934757864782596 Change is -0.000000000039390 Root 39 : 1.955601998334981 Change is -0.000000000053123 Root 40 : 2.042439795183495 Change is -0.000000000040866 Root 41 : 2.060041777619896 Change is -0.000000000050620 Root 42 : 2.081612916136880 Change is -0.000000000053508 Root 43 : 2.083849575762021 Change is -0.000000000049608 Root 44 : 2.138655593582483 Change is -0.000000000047253 Root 45 : 2.155435116895406 Change is -0.000000000031766 Root 46 : 2.172893666140559 Change is -0.000000000046994 Root 47 : 2.201316015636635 Change is -0.000000000041963 Root 48 : 2.207518539695755 Change is -0.000000000035203 Root 49 : 2.212117325730008 Change is -0.000000000034497 Root 50 : 2.258938708025171 Change is -0.000000000049041 Root 51 : 2.318085013448469 Change is -0.000000000048773 Root 52 : 2.320008265439899 Change is -0.000000000056899 Root 53 : 2.323855515919456 Change is -0.000000000053874 Root 54 : 2.405684846107357 Change is -0.000000000055993 Root 55 : 2.408751588973900 Change is -0.000000000033393 Root 56 : 2.410737112700793 Change is -0.000000000053584 Root 57 : 2.457087974124349 Change is -0.000000000080031 Root 58 : 2.468624831971234 Change is -0.000000000059623 Root 59 : 2.491858572290897 Change is -0.000000000105921 Root 60 : 2.509678163621439 Change is -0.000000000083455 Root 61 : 2.510038102846902 Change is -0.000000000136475 Root 62 : 2.511623349437762 Change is -0.000000000094934 Root 63 : 2.538829716407027 Change is -0.000000000056914 Root 64 : 2.542443532354113 Change is -0.000000000093006 Root 65 : 2.559970107595178 Change is -0.000000000073717 Root 66 : 2.571019701978241 Change is -0.000000000109059 Root 67 : 2.585960532374142 Change is -0.000000000132882 Root 68 : 2.588519786937942 Change is -0.000000000070001 Root 69 : 2.588988892949394 Change is -0.000000000140755 Root 70 : 2.591954826476461 Change is -0.000000000145261 Root 71 : 2.635144300973796 Change is -0.000000000071087 Root 72 : 2.645798769474399 Change is -0.000000000151111 Root 73 : 2.675734434815043 Change is -0.000000000173501 Root 74 : 2.677528772953631 Change is -0.000000000357787 Root 75 : 2.695871457327748 Change is -0.000000000263881 Root 76 : 2.717609189854223 Change is -0.000000000226286 Root 77 : 2.717986285498291 Change is -0.000000000180673 Root 78 : 2.735710339621616 Change is -0.000000000182070 Root 79 : 2.769905962080191 Change is -0.000000000082095 Root 80 : 2.771864001847594 Change is -0.000000000077294 Root 81 : 2.772647691209391 Change is -0.000000000172433 Root 82 : 2.787916245559802 Change is -0.000000000090141 Root 83 : 2.789479968060293 Change is -0.000000000474272 Root 84 : 2.820841600777319 Change is -0.000000000133316 Root 85 : 2.823763756382757 Change is -0.000000000155023 Root 86 : 2.831159059094469 Change is -0.000000000234503 Root 87 : 2.847904427174528 Change is -0.000000000256527 Root 88 : 2.881442609262829 Change is -0.000000000445307 Root 89 : 2.886810071980456 Change is -0.000000000410706 Root 90 : 2.904806144594482 Change is -0.000000000746802 Root 91 : 2.929073236035550 Change is -0.000000002226709 Root 92 : 2.931470164271885 Change is -0.000000001064092 Root 93 : 2.956448017167615 Change is -0.000000004019910 Root 94 : 3.024972044082582 Change is -0.000000002741184 Root 95 : 3.035685514108796 Change is -0.000000105445034 Root 96 : 3.068671722101382 Change is -0.000000212818683 Root 97 : 3.078036780616651 Change is -0.000000046698243 Root 98 : 3.079241501558951 Change is -0.000000082573185 Root 99 : 3.102491929038485 Change is -0.000000006574485 Root 100 : 3.106330931906549 Change is -0.000000023761710 Iteration 4 Dimension 494 NMult 2094 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001001732871 Root 6 not converged, maximum delta is 0.000001020471692 Root 7 has converged. Root 8 has converged. Root 9 not converged, maximum delta is 0.000001002112733 Root 10 has converged. Root 11 has converged. Root 12 not converged, maximum delta is 0.000001014882534 Root 13 not converged, maximum delta is 0.000001000559317 Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 not converged, maximum delta is 0.000001000728737 Root 18 not converged, maximum delta is 0.000001000028828 Root 19 has converged. Root 20 has converged. Root 21 not converged, maximum delta is 0.000001000828904 Root 22 has converged. Root 23 has converged. Root 24 not converged, maximum delta is 0.000001000612528 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.000001000553078 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.000001003191881 Root 33 not converged, maximum delta is 0.000001008711661 Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 not converged, maximum delta is 0.000001000499571 Root 40 not converged, maximum delta is 0.000001001247119 Root 41 not converged, maximum delta is 0.000001004650494 Root 42 has converged. Root 43 not converged, maximum delta is 0.000001000105178 Root 44 not converged, maximum delta is 0.000001003511158 Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 not converged, maximum delta is 0.000001009957178 Root 49 has converged. Root 50 not converged, maximum delta is 0.000001014682941 Root 51 has converged. Root 52 not converged, maximum delta is 0.000001002910366 Root 53 not converged, maximum delta is 0.000001000942223 Root 54 has converged. Root 55 not converged, maximum delta is 0.000001001609737 Root 56 not converged, maximum delta is 0.000001002529596 Root 57 has converged. Root 58 not converged, maximum delta is 0.000001007037452 Root 59 not converged, maximum delta is 0.000001006767195 Root 60 not converged, maximum delta is 0.000001006044692 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 not converged, maximum delta is 0.000001022263381 Root 65 not converged, maximum delta is 0.000001020617565 Root 66 not converged, maximum delta is 0.000001030852435 Root 67 not converged, maximum delta is 0.000001014855182 Root 68 not converged, maximum delta is 0.000001005540655 Root 69 not converged, maximum delta is 0.000001026823115 Root 70 not converged, maximum delta is 0.000001013114656 Root 71 not converged, maximum delta is 0.000001017927221 Root 72 has converged. Root 73 not converged, maximum delta is 0.000001005175942 Root 74 not converged, maximum delta is 0.000001030916007 Root 75 not converged, maximum delta is 0.000001001864692 Root 76 not converged, maximum delta is 0.000001022669422 Root 77 has converged. Root 78 not converged, maximum delta is 0.000001017482318 Root 79 not converged, maximum delta is 0.000001002839400 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001008049150 Root 82 not converged, maximum delta is 0.000001003191476 Root 83 not converged, maximum delta is 0.000001062904369 Root 84 not converged, maximum delta is 0.000001002921824 Root 85 not converged, maximum delta is 0.000001017046320 Root 86 not converged, maximum delta is 0.000001000854595 Root 87 not converged, maximum delta is 0.000001020234632 Root 88 not converged, maximum delta is 0.000001011483338 Root 89 not converged, maximum delta is 0.000001079699341 Root 90 not converged, maximum delta is 0.000001029883067 Root 91 not converged, maximum delta is 0.000002266702038 Root 92 not converged, maximum delta is 0.000002650402192 Root 93 not converged, maximum delta is 0.000004715812409 Root 94 not converged, maximum delta is 0.000002951931904 Root 95 not converged, maximum delta is 0.000017086167169 Root 96 not converged, maximum delta is 0.000024538851074 Root 97 not converged, maximum delta is 0.000009083452491 Root 98 not converged, maximum delta is 0.000011762626623 Root 99 not converged, maximum delta is 0.000004042680048 Root 100 not converged, maximum delta is 0.000012591890249 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426979 Change is -0.000000000001851 Root 2 : 0.804514287895758 Change is -0.000000000001840 Root 3 : 0.813733037366988 Change is -0.000000000001742 Root 4 : 0.856902388814085 Change is -0.000000000001593 Root 5 : 0.950151554452083 Change is -0.000000000001487 Root 6 : 0.950611864269337 Change is -0.000000000001099 Root 7 : 1.048594904233011 Change is -0.000000000001273 Root 8 : 1.081204222038500 Change is -0.000000000002326 Root 9 : 1.097368973390638 Change is -0.000000000001180 Root 10 : 1.120895765239614 Change is -0.000000000000501 Root 11 : 1.121629627838941 Change is -0.000000000001744 Root 12 : 1.146902084197591 Change is -0.000000000001898 Root 13 : 1.150348162173748 Change is -0.000000000001469 Root 14 : 1.168645382602269 Change is -0.000000000000670 Root 15 : 1.170020416647732 Change is -0.000000000001234 Root 16 : 1.178375900485315 Change is -0.000000000001330 Root 17 : 1.200957414186143 Change is -0.000000000002078 Root 18 : 1.205936779192676 Change is -0.000000000000888 Root 19 : 1.215492342372097 Change is -0.000000000001252 Root 20 : 1.228276847761847 Change is -0.000000000000740 Root 21 : 1.240925510211988 Change is -0.000000000001326 Root 22 : 1.270478079420709 Change is -0.000000000000856 Root 23 : 1.430470303387561 Change is -0.000000000001363 Root 24 : 1.543604264375938 Change is -0.000000000001639 Root 25 : 1.559307264033509 Change is -0.000000000001284 Root 26 : 1.574284344925551 Change is -0.000000000001622 Root 27 : 1.579565997819498 Change is -0.000000000001330 Root 28 : 1.700153678324722 Change is -0.000000000001096 Root 29 : 1.703378831307214 Change is -0.000000000001069 Root 30 : 1.707141421971268 Change is -0.000000000000395 Root 31 : 1.712118156548034 Change is -0.000000000000677 Root 32 : 1.786170883338089 Change is -0.000000000001338 Root 33 : 1.789733565564646 Change is -0.000000000001015 Root 34 : 1.793360891092441 Change is -0.000000000001137 Root 35 : 1.804774824167553 Change is -0.000000000001079 Root 36 : 1.835793190662073 Change is -0.000000000001251 Root 37 : 1.884987984157872 Change is -0.000000000001830 Root 38 : 1.934757864779792 Change is -0.000000000002804 Root 39 : 1.955601998332726 Change is -0.000000000002255 Root 40 : 2.042439795181396 Change is -0.000000000002100 Root 41 : 2.060041777618005 Change is -0.000000000001891 Root 42 : 2.081612916134219 Change is -0.000000000002660 Root 43 : 2.083849575760484 Change is -0.000000000001537 Root 44 : 2.138655593580421 Change is -0.000000000002062 Root 45 : 2.155435116894313 Change is -0.000000000001092 Root 46 : 2.172893666138608 Change is -0.000000000001950 Root 47 : 2.201316015635160 Change is -0.000000000001475 Root 48 : 2.207518539694376 Change is -0.000000000001379 Root 49 : 2.212117325728671 Change is -0.000000000001337 Root 50 : 2.258938708023436 Change is -0.000000000001735 Root 51 : 2.318085013445960 Change is -0.000000000002509 Root 52 : 2.320008265437034 Change is -0.000000000002864 Root 53 : 2.323855515916279 Change is -0.000000000003177 Root 54 : 2.405684846102927 Change is -0.000000000004430 Root 55 : 2.408751588971871 Change is -0.000000000002028 Root 56 : 2.410737112695694 Change is -0.000000000005099 Root 57 : 2.457087974118513 Change is -0.000000000005836 Root 58 : 2.468624831967062 Change is -0.000000000004172 Root 59 : 2.491858572279986 Change is -0.000000000010911 Root 60 : 2.509678163612741 Change is -0.000000000008697 Root 61 : 2.510038102830501 Change is -0.000000000016401 Root 62 : 2.511623349426739 Change is -0.000000000011022 Root 63 : 2.538829716403011 Change is -0.000000000004016 Root 64 : 2.542443532345358 Change is -0.000000000008755 Root 65 : 2.559970107587666 Change is -0.000000000007512 Root 66 : 2.571019701969536 Change is -0.000000000008706 Root 67 : 2.585960532358258 Change is -0.000000000015884 Root 68 : 2.588519786928767 Change is -0.000000000009175 Root 69 : 2.588988892933501 Change is -0.000000000015893 Root 70 : 2.591954826459484 Change is -0.000000000016977 Root 71 : 2.635144300968583 Change is -0.000000000005212 Root 72 : 2.645798769459671 Change is -0.000000000014728 Root 73 : 2.675734434790973 Change is -0.000000000024070 Root 74 : 2.677528772897002 Change is -0.000000000056628 Root 75 : 2.695871457299229 Change is -0.000000000028520 Root 76 : 2.717609189827408 Change is -0.000000000026816 Root 77 : 2.717986285477150 Change is -0.000000000021142 Root 78 : 2.735710339600018 Change is -0.000000000021598 Root 79 : 2.769905962072062 Change is -0.000000000008129 Root 80 : 2.771864001840592 Change is -0.000000000007002 Root 81 : 2.772647691190191 Change is -0.000000000019200 Root 82 : 2.787916245552008 Change is -0.000000000007794 Root 83 : 2.789479968006264 Change is -0.000000000054030 Root 84 : 2.820841600759000 Change is -0.000000000018319 Root 85 : 2.823763756362524 Change is -0.000000000020233 Root 86 : 2.831159059064790 Change is -0.000000000029679 Root 87 : 2.847904427130796 Change is -0.000000000043732 Root 88 : 2.881442609204329 Change is -0.000000000058500 Root 89 : 2.886810071932674 Change is -0.000000000047783 Root 90 : 2.904806144475452 Change is -0.000000000119031 Root 91 : 2.929073235688438 Change is -0.000000000347112 Root 92 : 2.931470164079711 Change is -0.000000000192174 Root 93 : 2.956448016403756 Change is -0.000000000763859 Root 94 : 3.024972043455302 Change is -0.000000000627281 Root 95 : 3.035685495787736 Change is -0.000000018321060 Root 96 : 3.068671683709748 Change is -0.000000038391634 Root 97 : 3.078036770886370 Change is -0.000000009730281 Root 98 : 3.079241484113536 Change is -0.000000017445415 Root 99 : 3.102491927614316 Change is -0.000000001424169 Root 100 : 3.106330924938867 Change is -0.000000006967681 Iteration 5 Dimension 554 NMult 2154 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 not converged, maximum delta is 0.000001000155346 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 0.000001000541871 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 not converged, maximum delta is 0.000001000423765 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 not converged, maximum delta is 0.000001000003307 Root 48 has converged. Root 49 has converged. Root 50 not converged, maximum delta is 0.000001000010269 Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000941663 Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.000001000264586 Root 57 has converged. Root 58 not converged, maximum delta is 0.000001001514935 Root 59 not converged, maximum delta is 0.000001013105921 Root 60 not converged, maximum delta is 0.000001013852494 Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 not converged, maximum delta is 0.000001000651453 Root 66 not converged, maximum delta is 0.000001013885272 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001000562743 Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000678154 Root 74 not converged, maximum delta is 0.000001002032585 Root 75 not converged, maximum delta is 0.000001004002442 Root 76 not converged, maximum delta is 0.000001002070200 Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000741361 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001008049168 Root 82 not converged, maximum delta is 0.000001018340761 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 not converged, maximum delta is 0.000001005119740 Root 90 not converged, maximum delta is 0.000001006823401 Root 91 not converged, maximum delta is 0.000002096338207 Root 92 not converged, maximum delta is 0.000001215428743 Root 93 not converged, maximum delta is 0.000001915969390 Root 94 not converged, maximum delta is 0.000001600055719 Root 95 not converged, maximum delta is 0.000008403604919 Root 96 not converged, maximum delta is 0.000011985869724 Root 97 not converged, maximum delta is 0.000007302446895 Root 98 not converged, maximum delta is 0.000009041648763 Root 99 not converged, maximum delta is 0.000003063333307 Root 100 not converged, maximum delta is 0.000016272783176 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426911 Change is -0.000000000000068 Root 2 : 0.804514287895566 Change is -0.000000000000192 Root 3 : 0.813733037366847 Change is -0.000000000000141 Root 4 : 0.856902388813985 Change is -0.000000000000100 Root 5 : 0.950151554451876 Change is -0.000000000000207 Root 6 : 0.950611864269106 Change is -0.000000000000231 Root 7 : 1.048594904232954 Change is -0.000000000000057 Root 8 : 1.081204222038419 Change is -0.000000000000081 Root 9 : 1.097368973390418 Change is -0.000000000000220 Root 10 : 1.120895765239496 Change is -0.000000000000118 Root 11 : 1.121629627838860 Change is -0.000000000000081 Root 12 : 1.146902084197279 Change is -0.000000000000312 Root 13 : 1.150348162173501 Change is -0.000000000000247 Root 14 : 1.168645382602237 Change is -0.000000000000032 Root 15 : 1.170020416647664 Change is -0.000000000000068 Root 16 : 1.178375900485273 Change is -0.000000000000042 Root 17 : 1.200957414185935 Change is -0.000000000000208 Root 18 : 1.205936779192490 Change is -0.000000000000186 Root 19 : 1.215492342371986 Change is -0.000000000000111 Root 20 : 1.228276847761746 Change is -0.000000000000101 Root 21 : 1.240925510211760 Change is -0.000000000000228 Root 22 : 1.270478079420630 Change is -0.000000000000079 Root 23 : 1.430470303387515 Change is -0.000000000000046 Root 24 : 1.543604264375667 Change is -0.000000000000271 Root 25 : 1.559307264033446 Change is -0.000000000000063 Root 26 : 1.574284344925405 Change is -0.000000000000146 Root 27 : 1.579565997819219 Change is -0.000000000000279 Root 28 : 1.700153678324616 Change is -0.000000000000106 Root 29 : 1.703378831307192 Change is -0.000000000000023 Root 30 : 1.707141421971186 Change is -0.000000000000082 Root 31 : 1.712118156547968 Change is -0.000000000000066 Root 32 : 1.786170883337856 Change is -0.000000000000233 Root 33 : 1.789733565564546 Change is -0.000000000000100 Root 34 : 1.793360891092346 Change is -0.000000000000095 Root 35 : 1.804774824167518 Change is -0.000000000000035 Root 36 : 1.835793190661994 Change is -0.000000000000079 Root 37 : 1.884987984157805 Change is -0.000000000000067 Root 38 : 1.934757864779682 Change is -0.000000000000109 Root 39 : 1.955601998332335 Change is -0.000000000000392 Root 40 : 2.042439795180930 Change is -0.000000000000466 Root 41 : 2.060041777617722 Change is -0.000000000000282 Root 42 : 2.081612916134123 Change is -0.000000000000097 Root 43 : 2.083849575760329 Change is -0.000000000000155 Root 44 : 2.138655593580084 Change is -0.000000000000337 Root 45 : 2.155435116894226 Change is -0.000000000000087 Root 46 : 2.172893666138545 Change is -0.000000000000063 Root 47 : 2.201316015635046 Change is -0.000000000000114 Root 48 : 2.207518539694122 Change is -0.000000000000254 Root 49 : 2.212117325728584 Change is -0.000000000000087 Root 50 : 2.258938708023251 Change is -0.000000000000185 Root 51 : 2.318085013445787 Change is -0.000000000000173 Root 52 : 2.320008265436618 Change is -0.000000000000416 Root 53 : 2.323855515915878 Change is -0.000000000000401 Root 54 : 2.405684846102596 Change is -0.000000000000331 Root 55 : 2.408751588971556 Change is -0.000000000000316 Root 56 : 2.410737112695102 Change is -0.000000000000591 Root 57 : 2.457087974118112 Change is -0.000000000000401 Root 58 : 2.468624831966502 Change is -0.000000000000560 Root 59 : 2.491858572278797 Change is -0.000000000001190 Root 60 : 2.509678163611324 Change is -0.000000000001417 Root 61 : 2.510038102828161 Change is -0.000000000002340 Root 62 : 2.511623349425484 Change is -0.000000000001255 Root 63 : 2.538829716402795 Change is -0.000000000000216 Root 64 : 2.542443532344040 Change is -0.000000000001318 Root 65 : 2.559970107586568 Change is -0.000000000001098 Root 66 : 2.571019701967676 Change is -0.000000000001859 Root 67 : 2.585960532355300 Change is -0.000000000002958 Root 68 : 2.588519786927182 Change is -0.000000000001585 Root 69 : 2.588988892929962 Change is -0.000000000003539 Root 70 : 2.591954826456099 Change is -0.000000000003384 Root 71 : 2.635144300967581 Change is -0.000000000001003 Root 72 : 2.645798769457703 Change is -0.000000000001969 Root 73 : 2.675734434785671 Change is -0.000000000005302 Root 74 : 2.677528772884347 Change is -0.000000000012655 Root 75 : 2.695871457294557 Change is -0.000000000004672 Root 76 : 2.717609189824110 Change is -0.000000000003298 Root 77 : 2.717986285474860 Change is -0.000000000002290 Root 78 : 2.735710339594624 Change is -0.000000000005394 Root 79 : 2.769905962070533 Change is -0.000000000001530 Root 80 : 2.771864001839958 Change is -0.000000000000634 Root 81 : 2.772647691186602 Change is -0.000000000003589 Root 82 : 2.787916245550262 Change is -0.000000000001746 Root 83 : 2.789479967989828 Change is -0.000000000016435 Root 84 : 2.820841600754780 Change is -0.000000000004220 Root 85 : 2.823763756358074 Change is -0.000000000004450 Root 86 : 2.831159059059467 Change is -0.000000000005323 Root 87 : 2.847904427120871 Change is -0.000000000009925 Root 88 : 2.881442609189785 Change is -0.000000000014544 Root 89 : 2.886810071924714 Change is -0.000000000007959 Root 90 : 2.904806144446893 Change is -0.000000000028559 Root 91 : 2.929073235587320 Change is -0.000000000101119 Root 92 : 2.931470164025622 Change is -0.000000000054089 Root 93 : 2.956448016239098 Change is -0.000000000164658 Root 94 : 3.024972043288190 Change is -0.000000000167112 Root 95 : 3.035685491216608 Change is -0.000000004571128 Root 96 : 3.068671674111205 Change is -0.000000009598542 Root 97 : 3.078036767934248 Change is -0.000000002952122 Root 98 : 3.079241479054761 Change is -0.000000005058775 Root 99 : 3.102491927153440 Change is -0.000000000460876 Root 100 : 3.106330922061434 Change is -0.000000002877433 Iteration 6 Dimension 584 NMult 2184 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 0.000001000027316 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000367093 Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 not converged, maximum delta is 0.000001018495295 Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 not converged, maximum delta is 0.000001001246088 Root 76 not converged, maximum delta is 0.000001000953736 Root 77 has converged. Root 78 has converged. Root 79 not converged, maximum delta is 0.000001000741310 Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000849436 Root 82 not converged, maximum delta is 0.000001000291130 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002449558 Root 91 not converged, maximum delta is 0.000001619269236 Root 92 has converged. Root 93 not converged, maximum delta is 0.000001022695110 Root 94 not converged, maximum delta is 0.000001011652606 Root 95 not converged, maximum delta is 0.000008355405822 Root 96 not converged, maximum delta is 0.000013792845472 Root 97 not converged, maximum delta is 0.000005474044347 Root 98 not converged, maximum delta is 0.000006771612239 Root 99 not converged, maximum delta is 0.000002374724449 Root 100 not converged, maximum delta is 0.000017086470858 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426866 Change is -0.000000000000045 Root 2 : 0.804514287895684 Change is 0.000000000000118 Root 3 : 0.813733037366941 Change is 0.000000000000093 Root 4 : 0.856902388814048 Change is 0.000000000000063 Root 5 : 0.950151554451738 Change is -0.000000000000138 Root 6 : 0.950611864269058 Change is -0.000000000000048 Root 7 : 1.048594904232902 Change is -0.000000000000051 Root 8 : 1.081204222038379 Change is -0.000000000000040 Root 9 : 1.097368973390405 Change is -0.000000000000014 Root 10 : 1.120895765239457 Change is -0.000000000000039 Root 11 : 1.121629627838842 Change is -0.000000000000019 Root 12 : 1.146902084197293 Change is 0.000000000000014 Root 13 : 1.150348162173522 Change is 0.000000000000021 Root 14 : 1.168645382602186 Change is -0.000000000000051 Root 15 : 1.170020416647633 Change is -0.000000000000031 Root 16 : 1.178375900485228 Change is -0.000000000000046 Root 17 : 1.200957414185880 Change is -0.000000000000055 Root 18 : 1.205936779192476 Change is -0.000000000000014 Root 19 : 1.215492342371950 Change is -0.000000000000036 Root 20 : 1.228276847761709 Change is -0.000000000000037 Root 21 : 1.240925510211703 Change is -0.000000000000056 Root 22 : 1.270478079420616 Change is -0.000000000000014 Root 23 : 1.430470303387301 Change is -0.000000000000214 Root 24 : 1.543604264375585 Change is -0.000000000000082 Root 25 : 1.559307264033398 Change is -0.000000000000049 Root 26 : 1.574284344925358 Change is -0.000000000000047 Root 27 : 1.579565997819203 Change is -0.000000000000016 Root 28 : 1.700153678324602 Change is -0.000000000000014 Root 29 : 1.703378831307149 Change is -0.000000000000043 Root 30 : 1.707141421971107 Change is -0.000000000000080 Root 31 : 1.712118156547918 Change is -0.000000000000051 Root 32 : 1.786170883337823 Change is -0.000000000000033 Root 33 : 1.789733565564506 Change is -0.000000000000040 Root 34 : 1.793360891092348 Change is 0.000000000000002 Root 35 : 1.804774824167509 Change is -0.000000000000009 Root 36 : 1.835793190661930 Change is -0.000000000000064 Root 37 : 1.884987984157745 Change is -0.000000000000061 Root 38 : 1.934757864779642 Change is -0.000000000000041 Root 39 : 1.955601998332322 Change is -0.000000000000013 Root 40 : 2.042439795180941 Change is 0.000000000000011 Root 41 : 2.060041777617693 Change is -0.000000000000029 Root 42 : 2.081612916134111 Change is -0.000000000000012 Root 43 : 2.083849575760315 Change is -0.000000000000014 Root 44 : 2.138655593580062 Change is -0.000000000000022 Root 45 : 2.155435116894199 Change is -0.000000000000028 Root 46 : 2.172893666138551 Change is 0.000000000000006 Root 47 : 2.201316015634797 Change is -0.000000000000249 Root 48 : 2.207518539694076 Change is -0.000000000000046 Root 49 : 2.212117325728540 Change is -0.000000000000044 Root 50 : 2.258938708023187 Change is -0.000000000000064 Root 51 : 2.318085013445707 Change is -0.000000000000080 Root 52 : 2.320008265436604 Change is -0.000000000000014 Root 53 : 2.323855515915862 Change is -0.000000000000016 Root 54 : 2.405684846102553 Change is -0.000000000000043 Root 55 : 2.408751588971550 Change is -0.000000000000005 Root 56 : 2.410737112694944 Change is -0.000000000000158 Root 57 : 2.457087974118012 Change is -0.000000000000100 Root 58 : 2.468624831966348 Change is -0.000000000000154 Root 59 : 2.491858572278515 Change is -0.000000000000282 Root 60 : 2.509678163611006 Change is -0.000000000000318 Root 61 : 2.510038102827673 Change is -0.000000000000489 Root 62 : 2.511623349425148 Change is -0.000000000000336 Root 63 : 2.538829716402724 Change is -0.000000000000071 Root 64 : 2.542443532343965 Change is -0.000000000000075 Root 65 : 2.559970107586363 Change is -0.000000000000205 Root 66 : 2.571019701967335 Change is -0.000000000000341 Root 67 : 2.585960532354882 Change is -0.000000000000419 Root 68 : 2.588519786926915 Change is -0.000000000000266 Root 69 : 2.588988892929522 Change is -0.000000000000440 Root 70 : 2.591954826455117 Change is -0.000000000000983 Root 71 : 2.635144300967518 Change is -0.000000000000063 Root 72 : 2.645798769457135 Change is -0.000000000000568 Root 73 : 2.675734434784281 Change is -0.000000000001390 Root 74 : 2.677528772881232 Change is -0.000000000003116 Root 75 : 2.695871457293326 Change is -0.000000000001231 Root 76 : 2.717609189823247 Change is -0.000000000000862 Root 77 : 2.717986285474384 Change is -0.000000000000476 Root 78 : 2.735710339593670 Change is -0.000000000000954 Root 79 : 2.769905962070104 Change is -0.000000000000428 Root 80 : 2.771864001839737 Change is -0.000000000000221 Root 81 : 2.772647691185540 Change is -0.000000000001062 Root 82 : 2.787916245549754 Change is -0.000000000000508 Root 83 : 2.789479967987713 Change is -0.000000000002116 Root 84 : 2.820841600754159 Change is -0.000000000000621 Root 85 : 2.823763756357598 Change is -0.000000000000475 Root 86 : 2.831159059058838 Change is -0.000000000000629 Root 87 : 2.847904427118389 Change is -0.000000000002482 Root 88 : 2.881442609186680 Change is -0.000000000003105 Root 89 : 2.886810071922113 Change is -0.000000000002602 Root 90 : 2.904806144436291 Change is -0.000000000010602 Root 91 : 2.929073235545467 Change is -0.000000000041853 Root 92 : 2.931470164006853 Change is -0.000000000018768 Root 93 : 2.956448016191656 Change is -0.000000000047442 Root 94 : 3.024972043225681 Change is -0.000000000062509 Root 95 : 3.035685489285827 Change is -0.000000001930780 Root 96 : 3.068671669662918 Change is -0.000000004448287 Root 97 : 3.078036766710432 Change is -0.000000001223817 Root 98 : 3.079241477075003 Change is -0.000000001979758 Root 99 : 3.102491926972056 Change is -0.000000000181384 Root 100 : 3.106330920272097 Change is -0.000000001789337 Iteration 7 Dimension 601 NMult 2201 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001002424809 Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000953733 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000849433 Root 82 not converged, maximum delta is 0.000001000291137 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001002448960 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001002702267 Root 93 not converged, maximum delta is 0.000001010346433 Root 94 not converged, maximum delta is 0.000001015216626 Root 95 not converged, maximum delta is 0.000007787841892 Root 96 not converged, maximum delta is 0.000014395855683 Root 97 not converged, maximum delta is 0.000003295712198 Root 98 not converged, maximum delta is 0.000003805577523 Root 99 not converged, maximum delta is 0.000001235730782 Root 100 not converged, maximum delta is 0.000009259657220 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426823 Change is -0.000000000000043 Root 2 : 0.804514287895566 Change is -0.000000000000118 Root 3 : 0.813733037366873 Change is -0.000000000000067 Root 4 : 0.856902388813982 Change is -0.000000000000066 Root 5 : 0.950151554451724 Change is -0.000000000000014 Root 6 : 0.950611864269062 Change is 0.000000000000004 Root 7 : 1.048594904232844 Change is -0.000000000000059 Root 8 : 1.081204222038323 Change is -0.000000000000056 Root 9 : 1.097368973390350 Change is -0.000000000000055 Root 10 : 1.120895765239386 Change is -0.000000000000071 Root 11 : 1.121629627838814 Change is -0.000000000000028 Root 12 : 1.146902084197229 Change is -0.000000000000063 Root 13 : 1.150348162173453 Change is -0.000000000000069 Root 14 : 1.168645382602183 Change is -0.000000000000004 Root 15 : 1.170020416647547 Change is -0.000000000000086 Root 16 : 1.178375900485154 Change is -0.000000000000074 Root 17 : 1.200957414185870 Change is -0.000000000000010 Root 18 : 1.205936779192394 Change is -0.000000000000082 Root 19 : 1.215492342371916 Change is -0.000000000000035 Root 20 : 1.228276847761688 Change is -0.000000000000021 Root 21 : 1.240925510211666 Change is -0.000000000000038 Root 22 : 1.270478079420585 Change is -0.000000000000031 Root 23 : 1.430470303387306 Change is 0.000000000000005 Root 24 : 1.543604264375577 Change is -0.000000000000008 Root 25 : 1.559307264033326 Change is -0.000000000000072 Root 26 : 1.574284344925329 Change is -0.000000000000029 Root 27 : 1.579565997819173 Change is -0.000000000000029 Root 28 : 1.700153678324568 Change is -0.000000000000034 Root 29 : 1.703378831307099 Change is -0.000000000000049 Root 30 : 1.707141421971126 Change is 0.000000000000020 Root 31 : 1.712118156547868 Change is -0.000000000000049 Root 32 : 1.786170883337817 Change is -0.000000000000006 Root 33 : 1.789733565564467 Change is -0.000000000000040 Root 34 : 1.793360891092300 Change is -0.000000000000049 Root 35 : 1.804774824167476 Change is -0.000000000000034 Root 36 : 1.835793190661912 Change is -0.000000000000018 Root 37 : 1.884987984157741 Change is -0.000000000000004 Root 38 : 1.934757864779597 Change is -0.000000000000045 Root 39 : 1.955601998332303 Change is -0.000000000000019 Root 40 : 2.042439795180897 Change is -0.000000000000044 Root 41 : 2.060041777617626 Change is -0.000000000000067 Root 42 : 2.081612916134024 Change is -0.000000000000087 Root 43 : 2.083849575760241 Change is -0.000000000000074 Root 44 : 2.138655593580008 Change is -0.000000000000054 Root 45 : 2.155435116894126 Change is -0.000000000000073 Root 46 : 2.172893666138454 Change is -0.000000000000097 Root 47 : 2.201316015634760 Change is -0.000000000000037 Root 48 : 2.207518539694004 Change is -0.000000000000072 Root 49 : 2.212117325728472 Change is -0.000000000000068 Root 50 : 2.258938708023109 Change is -0.000000000000078 Root 51 : 2.318085013445615 Change is -0.000000000000092 Root 52 : 2.320008265436536 Change is -0.000000000000068 Root 53 : 2.323855515915787 Change is -0.000000000000076 Root 54 : 2.405684846102488 Change is -0.000000000000064 Root 55 : 2.408751588971447 Change is -0.000000000000104 Root 56 : 2.410737112694854 Change is -0.000000000000090 Root 57 : 2.457087974117925 Change is -0.000000000000086 Root 58 : 2.468624831966244 Change is -0.000000000000104 Root 59 : 2.491858572278439 Change is -0.000000000000076 Root 60 : 2.509678163610949 Change is -0.000000000000057 Root 61 : 2.510038102827535 Change is -0.000000000000138 Root 62 : 2.511623349424970 Change is -0.000000000000178 Root 63 : 2.538829716402623 Change is -0.000000000000100 Root 64 : 2.542443532343886 Change is -0.000000000000079 Root 65 : 2.559970107586284 Change is -0.000000000000080 Root 66 : 2.571019701967254 Change is -0.000000000000081 Root 67 : 2.585960532354726 Change is -0.000000000000156 Root 68 : 2.588519786926802 Change is -0.000000000000114 Root 69 : 2.588988892929363 Change is -0.000000000000159 Root 70 : 2.591954826454819 Change is -0.000000000000298 Root 71 : 2.635144300967425 Change is -0.000000000000093 Root 72 : 2.645798769456810 Change is -0.000000000000324 Root 73 : 2.675734434784093 Change is -0.000000000000188 Root 74 : 2.677528772880834 Change is -0.000000000000397 Root 75 : 2.695871457292837 Change is -0.000000000000489 Root 76 : 2.717609189822795 Change is -0.000000000000452 Root 77 : 2.717986285474019 Change is -0.000000000000364 Root 78 : 2.735710339593255 Change is -0.000000000000414 Root 79 : 2.769905962069839 Change is -0.000000000000265 Root 80 : 2.771864001839650 Change is -0.000000000000087 Root 81 : 2.772647691184985 Change is -0.000000000000555 Root 82 : 2.787916245549486 Change is -0.000000000000268 Root 83 : 2.789479967987186 Change is -0.000000000000527 Root 84 : 2.820841600753859 Change is -0.000000000000299 Root 85 : 2.823763756357376 Change is -0.000000000000222 Root 86 : 2.831159059058480 Change is -0.000000000000357 Root 87 : 2.847904427117435 Change is -0.000000000000954 Root 88 : 2.881442609185244 Change is -0.000000000001437 Root 89 : 2.886810071921798 Change is -0.000000000000314 Root 90 : 2.904806144432009 Change is -0.000000000004282 Root 91 : 2.929073235529876 Change is -0.000000000015591 Root 92 : 2.931470163999538 Change is -0.000000000007315 Root 93 : 2.956448016170255 Change is -0.000000000021401 Root 94 : 3.024972043200353 Change is -0.000000000025328 Root 95 : 3.035685488009032 Change is -0.000000001276795 Root 96 : 3.068671666340947 Change is -0.000000003321971 Root 97 : 3.078036766136348 Change is -0.000000000574084 Root 98 : 3.079241476223785 Change is -0.000000000851217 Root 99 : 3.102491926896477 Change is -0.000000000075578 Root 100 : 3.106330919331128 Change is -0.000000000940969 Iteration 8 Dimension 613 NMult 2213 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.000001000394355 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 0.000001000004342 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000238172 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000552626 Root 91 has converged. Root 92 not converged, maximum delta is 0.000001002702375 Root 93 not converged, maximum delta is 0.000001015105597 Root 94 not converged, maximum delta is 0.000001011047667 Root 95 not converged, maximum delta is 0.000009818604161 Root 96 not converged, maximum delta is 0.000016161040270 Root 97 not converged, maximum delta is 0.000003121896657 Root 98 not converged, maximum delta is 0.000002756375687 Root 99 has converged. Root 100 not converged, maximum delta is 0.000004545666089 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426792 Change is -0.000000000000031 Root 2 : 0.804514287895601 Change is 0.000000000000036 Root 3 : 0.813733037366848 Change is -0.000000000000025 Root 4 : 0.856902388813813 Change is -0.000000000000169 Root 5 : 0.950151554451750 Change is 0.000000000000026 Root 6 : 0.950611864268996 Change is -0.000000000000066 Root 7 : 1.048594904232803 Change is -0.000000000000041 Root 8 : 1.081204222038277 Change is -0.000000000000047 Root 9 : 1.097368973390314 Change is -0.000000000000035 Root 10 : 1.120895765239377 Change is -0.000000000000009 Root 11 : 1.121629627838810 Change is -0.000000000000004 Root 12 : 1.146902084197215 Change is -0.000000000000015 Root 13 : 1.150348162173452 Change is -0.000000000000002 Root 14 : 1.168645382602135 Change is -0.000000000000048 Root 15 : 1.170020416647585 Change is 0.000000000000038 Root 16 : 1.178375900485138 Change is -0.000000000000015 Root 17 : 1.200957414185816 Change is -0.000000000000055 Root 18 : 1.205936779192395 Change is 0.000000000000002 Root 19 : 1.215492342371892 Change is -0.000000000000023 Root 20 : 1.228276847761643 Change is -0.000000000000045 Root 21 : 1.240925510211667 Change is 0.000000000000001 Root 22 : 1.270478079420541 Change is -0.000000000000044 Root 23 : 1.430470303387256 Change is -0.000000000000050 Root 24 : 1.543604264375567 Change is -0.000000000000010 Root 25 : 1.559307264033343 Change is 0.000000000000017 Root 26 : 1.574284344925354 Change is 0.000000000000025 Root 27 : 1.579565997819143 Change is -0.000000000000030 Root 28 : 1.700153678324568 Change is 0.000000000000000 Root 29 : 1.703378831307068 Change is -0.000000000000031 Root 30 : 1.707141421971102 Change is -0.000000000000024 Root 31 : 1.712118156547860 Change is -0.000000000000008 Root 32 : 1.786170883337819 Change is 0.000000000000002 Root 33 : 1.789733565564499 Change is 0.000000000000032 Root 34 : 1.793360891092298 Change is -0.000000000000002 Root 35 : 1.804774824167439 Change is -0.000000000000037 Root 36 : 1.835793190661923 Change is 0.000000000000011 Root 37 : 1.884987984157718 Change is -0.000000000000023 Root 38 : 1.934757864779584 Change is -0.000000000000013 Root 39 : 1.955601998332252 Change is -0.000000000000051 Root 40 : 2.042439795180886 Change is -0.000000000000011 Root 41 : 2.060041777617617 Change is -0.000000000000009 Root 42 : 2.081612916134016 Change is -0.000000000000008 Root 43 : 2.083849575760263 Change is 0.000000000000022 Root 44 : 2.138655593579971 Change is -0.000000000000037 Root 45 : 2.155435116894143 Change is 0.000000000000018 Root 46 : 2.172893666138480 Change is 0.000000000000026 Root 47 : 2.201316015634777 Change is 0.000000000000017 Root 48 : 2.207518539694000 Change is -0.000000000000005 Root 49 : 2.212117325728480 Change is 0.000000000000008 Root 50 : 2.258938708023131 Change is 0.000000000000022 Root 51 : 2.318085013445585 Change is -0.000000000000031 Root 52 : 2.320008265436559 Change is 0.000000000000023 Root 53 : 2.323855515915770 Change is -0.000000000000017 Root 54 : 2.405684846102497 Change is 0.000000000000008 Root 55 : 2.408751588971450 Change is 0.000000000000004 Root 56 : 2.410737112694834 Change is -0.000000000000020 Root 57 : 2.457087974117910 Change is -0.000000000000016 Root 58 : 2.468624831966217 Change is -0.000000000000027 Root 59 : 2.491858572278405 Change is -0.000000000000034 Root 60 : 2.509678163610907 Change is -0.000000000000042 Root 61 : 2.510038102827503 Change is -0.000000000000032 Root 62 : 2.511623349424971 Change is 0.000000000000002 Root 63 : 2.538829716402620 Change is -0.000000000000003 Root 64 : 2.542443532343858 Change is -0.000000000000028 Root 65 : 2.559970107586254 Change is -0.000000000000029 Root 66 : 2.571019701967246 Change is -0.000000000000007 Root 67 : 2.585960532354640 Change is -0.000000000000086 Root 68 : 2.588519786926772 Change is -0.000000000000030 Root 69 : 2.588988892929357 Change is -0.000000000000006 Root 70 : 2.591954826454809 Change is -0.000000000000009 Root 71 : 2.635144300967418 Change is -0.000000000000007 Root 72 : 2.645798769456737 Change is -0.000000000000073 Root 73 : 2.675734434784100 Change is 0.000000000000008 Root 74 : 2.677528772880796 Change is -0.000000000000038 Root 75 : 2.695871457292808 Change is -0.000000000000029 Root 76 : 2.717609189822723 Change is -0.000000000000072 Root 77 : 2.717986285473947 Change is -0.000000000000072 Root 78 : 2.735710339592907 Change is -0.000000000000349 Root 79 : 2.769905962069831 Change is -0.000000000000008 Root 80 : 2.771864001839666 Change is 0.000000000000016 Root 81 : 2.772647691184661 Change is -0.000000000000324 Root 82 : 2.787916245549503 Change is 0.000000000000017 Root 83 : 2.789479967987082 Change is -0.000000000000104 Root 84 : 2.820841600753844 Change is -0.000000000000015 Root 85 : 2.823763756357240 Change is -0.000000000000135 Root 86 : 2.831159059058283 Change is -0.000000000000198 Root 87 : 2.847904427117082 Change is -0.000000000000353 Root 88 : 2.881442609184298 Change is -0.000000000000946 Root 89 : 2.886810071921605 Change is -0.000000000000194 Root 90 : 2.904806144430425 Change is -0.000000000001584 Root 91 : 2.929073235529335 Change is -0.000000000000541 Root 92 : 2.931470163993546 Change is -0.000000000005993 Root 93 : 2.956448016160790 Change is -0.000000000009465 Root 94 : 3.024972043191421 Change is -0.000000000008932 Root 95 : 3.035685486858137 Change is -0.000000001150895 Root 96 : 3.068671663277094 Change is -0.000000003063854 Root 97 : 3.078036765820703 Change is -0.000000000315645 Root 98 : 3.079241475780086 Change is -0.000000000443699 Root 99 : 3.102491926860393 Change is -0.000000000036084 Root 100 : 3.106330918925531 Change is -0.000000000405597 Iteration 9 Dimension 623 NMult 2223 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 not converged, maximum delta is 0.000001000281376 Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000165794 Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000081300 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000402093 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000552352 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001003759831 Root 95 not converged, maximum delta is 0.000013706698861 Root 96 not converged, maximum delta is 0.000024080701098 Root 97 not converged, maximum delta is 0.000002424752757 Root 98 not converged, maximum delta is 0.000002988509302 Root 99 not converged, maximum delta is 0.000001031613447 Root 100 not converged, maximum delta is 0.000004352228414 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426768 Change is -0.000000000000024 Root 2 : 0.804514287895535 Change is -0.000000000000066 Root 3 : 0.813733037366759 Change is -0.000000000000089 Root 4 : 0.856902388813699 Change is -0.000000000000114 Root 5 : 0.950151554451651 Change is -0.000000000000099 Root 6 : 0.950611864269019 Change is 0.000000000000022 Root 7 : 1.048594904232827 Change is 0.000000000000024 Root 8 : 1.081204222038270 Change is -0.000000000000006 Root 9 : 1.097368973390279 Change is -0.000000000000035 Root 10 : 1.120895765239373 Change is -0.000000000000004 Root 11 : 1.121629627838790 Change is -0.000000000000020 Root 12 : 1.146902084197230 Change is 0.000000000000016 Root 13 : 1.150348162173456 Change is 0.000000000000004 Root 14 : 1.168645382602190 Change is 0.000000000000055 Root 15 : 1.170020416647613 Change is 0.000000000000028 Root 16 : 1.178375900485163 Change is 0.000000000000024 Root 17 : 1.200957414185854 Change is 0.000000000000039 Root 18 : 1.205936779192439 Change is 0.000000000000043 Root 19 : 1.215492342371915 Change is 0.000000000000023 Root 20 : 1.228276847761674 Change is 0.000000000000031 Root 21 : 1.240925510211692 Change is 0.000000000000025 Root 22 : 1.270478079420542 Change is 0.000000000000001 Root 23 : 1.430470303387224 Change is -0.000000000000032 Root 24 : 1.543604264375539 Change is -0.000000000000028 Root 25 : 1.559307264033327 Change is -0.000000000000016 Root 26 : 1.574284344925385 Change is 0.000000000000030 Root 27 : 1.579565997819179 Change is 0.000000000000035 Root 28 : 1.700153678324598 Change is 0.000000000000030 Root 29 : 1.703378831307070 Change is 0.000000000000003 Root 30 : 1.707141421971121 Change is 0.000000000000019 Root 31 : 1.712118156547871 Change is 0.000000000000011 Root 32 : 1.786170883337797 Change is -0.000000000000022 Root 33 : 1.789733565564503 Change is 0.000000000000004 Root 34 : 1.793360891092261 Change is -0.000000000000037 Root 35 : 1.804774824167415 Change is -0.000000000000024 Root 36 : 1.835793190661869 Change is -0.000000000000054 Root 37 : 1.884987984157732 Change is 0.000000000000014 Root 38 : 1.934757864779552 Change is -0.000000000000032 Root 39 : 1.955601998332266 Change is 0.000000000000014 Root 40 : 2.042439795180904 Change is 0.000000000000018 Root 41 : 2.060041777617652 Change is 0.000000000000035 Root 42 : 2.081612916134013 Change is -0.000000000000003 Root 43 : 2.083849575760278 Change is 0.000000000000015 Root 44 : 2.138655593580004 Change is 0.000000000000033 Root 45 : 2.155435116894143 Change is -0.000000000000001 Root 46 : 2.172893666138477 Change is -0.000000000000004 Root 47 : 2.201316015634782 Change is 0.000000000000005 Root 48 : 2.207518539693995 Change is -0.000000000000005 Root 49 : 2.212117325728487 Change is 0.000000000000007 Root 50 : 2.258938708023154 Change is 0.000000000000023 Root 51 : 2.318085013445583 Change is -0.000000000000002 Root 52 : 2.320008265436492 Change is -0.000000000000066 Root 53 : 2.323855515915753 Change is -0.000000000000017 Root 54 : 2.405684846102531 Change is 0.000000000000034 Root 55 : 2.408751588971441 Change is -0.000000000000009 Root 56 : 2.410737112694823 Change is -0.000000000000011 Root 57 : 2.457087974117934 Change is 0.000000000000024 Root 58 : 2.468624831966211 Change is -0.000000000000005 Root 59 : 2.491858572278392 Change is -0.000000000000013 Root 60 : 2.509678163610913 Change is 0.000000000000006 Root 61 : 2.510038102827529 Change is 0.000000000000026 Root 62 : 2.511623349424928 Change is -0.000000000000044 Root 63 : 2.538829716402591 Change is -0.000000000000029 Root 64 : 2.542443532343888 Change is 0.000000000000029 Root 65 : 2.559970107586223 Change is -0.000000000000032 Root 66 : 2.571019701967225 Change is -0.000000000000021 Root 67 : 2.585960532354596 Change is -0.000000000000044 Root 68 : 2.588519786926721 Change is -0.000000000000050 Root 69 : 2.588988892929316 Change is -0.000000000000041 Root 70 : 2.591954826454747 Change is -0.000000000000062 Root 71 : 2.635144300967389 Change is -0.000000000000029 Root 72 : 2.645798769456666 Change is -0.000000000000071 Root 73 : 2.675734434784106 Change is 0.000000000000006 Root 74 : 2.677528772880796 Change is 0.000000000000000 Root 75 : 2.695871457292789 Change is -0.000000000000019 Root 76 : 2.717609189822555 Change is -0.000000000000168 Root 77 : 2.717986285473798 Change is -0.000000000000150 Root 78 : 2.735710339592619 Change is -0.000000000000289 Root 79 : 2.769905962069825 Change is -0.000000000000006 Root 80 : 2.771864001839636 Change is -0.000000000000030 Root 81 : 2.772647691184627 Change is -0.000000000000034 Root 82 : 2.787916245549496 Change is -0.000000000000007 Root 83 : 2.789479967987032 Change is -0.000000000000049 Root 84 : 2.820841600753848 Change is 0.000000000000003 Root 85 : 2.823763756357210 Change is -0.000000000000031 Root 86 : 2.831159059058207 Change is -0.000000000000076 Root 87 : 2.847904427117008 Change is -0.000000000000074 Root 88 : 2.881442609183665 Change is -0.000000000000633 Root 89 : 2.886810071921567 Change is -0.000000000000038 Root 90 : 2.904806144429592 Change is -0.000000000000834 Root 91 : 2.929073235529281 Change is -0.000000000000054 Root 92 : 2.931470163991125 Change is -0.000000000002421 Root 93 : 2.956448016156799 Change is -0.000000000003990 Root 94 : 3.024972043187435 Change is -0.000000000003986 Root 95 : 3.035685485759212 Change is -0.000000001098925 Root 96 : 3.068671660302304 Change is -0.000000002974790 Root 97 : 3.078036765595591 Change is -0.000000000225111 Root 98 : 3.079241475473043 Change is -0.000000000307043 Root 99 : 3.102491926838143 Change is -0.000000000022250 Root 100 : 3.106330918709579 Change is -0.000000000215952 Iteration 10 Dimension 634 NMult 2234 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 not converged, maximum delta is 0.000001000009767 Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 not converged, maximum delta is 0.000001000452286 Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000402099 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000399040 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.000001003757257 Root 95 not converged, maximum delta is 0.000013891498660 Root 96 not converged, maximum delta is 0.000027252600351 Root 97 not converged, maximum delta is 0.000003138831884 Root 98 not converged, maximum delta is 0.000003723844783 Root 99 not converged, maximum delta is 0.000001003622151 Root 100 not converged, maximum delta is 0.000004141893413 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426855 Change is 0.000000000000087 Root 2 : 0.804514287895601 Change is 0.000000000000066 Root 3 : 0.813733037366796 Change is 0.000000000000037 Root 4 : 0.856902388813772 Change is 0.000000000000073 Root 5 : 0.950151554451661 Change is 0.000000000000009 Root 6 : 0.950611864268923 Change is -0.000000000000096 Root 7 : 1.048594904232840 Change is 0.000000000000013 Root 8 : 1.081204222038264 Change is -0.000000000000007 Root 9 : 1.097368973390273 Change is -0.000000000000006 Root 10 : 1.120895765239336 Change is -0.000000000000037 Root 11 : 1.121629627838778 Change is -0.000000000000012 Root 12 : 1.146902084197164 Change is -0.000000000000066 Root 13 : 1.150348162173416 Change is -0.000000000000040 Root 14 : 1.168645382602155 Change is -0.000000000000034 Root 15 : 1.170020416647580 Change is -0.000000000000032 Root 16 : 1.178375900485139 Change is -0.000000000000023 Root 17 : 1.200957414185842 Change is -0.000000000000012 Root 18 : 1.205936779192462 Change is 0.000000000000023 Root 19 : 1.215492342371852 Change is -0.000000000000063 Root 20 : 1.228276847761624 Change is -0.000000000000050 Root 21 : 1.240925510211653 Change is -0.000000000000039 Root 22 : 1.270478079420483 Change is -0.000000000000060 Root 23 : 1.430470303387190 Change is -0.000000000000034 Root 24 : 1.543604264375497 Change is -0.000000000000041 Root 25 : 1.559307264033282 Change is -0.000000000000046 Root 26 : 1.574284344925315 Change is -0.000000000000069 Root 27 : 1.579565997819168 Change is -0.000000000000010 Root 28 : 1.700153678324575 Change is -0.000000000000023 Root 29 : 1.703378831307106 Change is 0.000000000000036 Root 30 : 1.707141421971109 Change is -0.000000000000012 Root 31 : 1.712118156547879 Change is 0.000000000000008 Root 32 : 1.786170883337795 Change is -0.000000000000002 Root 33 : 1.789733565564496 Change is -0.000000000000007 Root 34 : 1.793360891092338 Change is 0.000000000000077 Root 35 : 1.804774824167413 Change is -0.000000000000002 Root 36 : 1.835793190661880 Change is 0.000000000000011 Root 37 : 1.884987984157714 Change is -0.000000000000019 Root 38 : 1.934757864779465 Change is -0.000000000000086 Root 39 : 1.955601998332241 Change is -0.000000000000025 Root 40 : 2.042439795180884 Change is -0.000000000000020 Root 41 : 2.060041777617654 Change is 0.000000000000002 Root 42 : 2.081612916134015 Change is 0.000000000000002 Root 43 : 2.083849575760262 Change is -0.000000000000016 Root 44 : 2.138655593580016 Change is 0.000000000000012 Root 45 : 2.155435116894115 Change is -0.000000000000027 Root 46 : 2.172893666138487 Change is 0.000000000000011 Root 47 : 2.201316015634795 Change is 0.000000000000013 Root 48 : 2.207518539693984 Change is -0.000000000000012 Root 49 : 2.212117325728519 Change is 0.000000000000033 Root 50 : 2.258938708023177 Change is 0.000000000000022 Root 51 : 2.318085013445618 Change is 0.000000000000035 Root 52 : 2.320008265436537 Change is 0.000000000000045 Root 53 : 2.323855515915765 Change is 0.000000000000012 Root 54 : 2.405684846102485 Change is -0.000000000000046 Root 55 : 2.408751588971437 Change is -0.000000000000004 Root 56 : 2.410737112694889 Change is 0.000000000000066 Root 57 : 2.457087974117921 Change is -0.000000000000013 Root 58 : 2.468624831966213 Change is 0.000000000000002 Root 59 : 2.491858572278391 Change is -0.000000000000001 Root 60 : 2.509678163610870 Change is -0.000000000000043 Root 61 : 2.510038102827514 Change is -0.000000000000015 Root 62 : 2.511623349424953 Change is 0.000000000000025 Root 63 : 2.538829716402614 Change is 0.000000000000023 Root 64 : 2.542443532343873 Change is -0.000000000000014 Root 65 : 2.559970107586216 Change is -0.000000000000007 Root 66 : 2.571019701967229 Change is 0.000000000000003 Root 67 : 2.585960532354531 Change is -0.000000000000065 Root 68 : 2.588519786926711 Change is -0.000000000000010 Root 69 : 2.588988892929318 Change is 0.000000000000002 Root 70 : 2.591954826454778 Change is 0.000000000000031 Root 71 : 2.635144300967418 Change is 0.000000000000029 Root 72 : 2.645798769456627 Change is -0.000000000000039 Root 73 : 2.675734434783924 Change is -0.000000000000182 Root 74 : 2.677528772880749 Change is -0.000000000000048 Root 75 : 2.695871457292784 Change is -0.000000000000005 Root 76 : 2.717609189822461 Change is -0.000000000000094 Root 77 : 2.717986285473731 Change is -0.000000000000067 Root 78 : 2.735710339592525 Change is -0.000000000000094 Root 79 : 2.769905962069827 Change is 0.000000000000002 Root 80 : 2.771864001839586 Change is -0.000000000000050 Root 81 : 2.772647691184434 Change is -0.000000000000193 Root 82 : 2.787916245549448 Change is -0.000000000000048 Root 83 : 2.789479967986779 Change is -0.000000000000253 Root 84 : 2.820841600753833 Change is -0.000000000000015 Root 85 : 2.823763756357104 Change is -0.000000000000106 Root 86 : 2.831159059058143 Change is -0.000000000000064 Root 87 : 2.847904427116984 Change is -0.000000000000023 Root 88 : 2.881442609183298 Change is -0.000000000000367 Root 89 : 2.886810071921528 Change is -0.000000000000038 Root 90 : 2.904806144429057 Change is -0.000000000000535 Root 91 : 2.929073235529194 Change is -0.000000000000088 Root 92 : 2.931470163990552 Change is -0.000000000000573 Root 93 : 2.956448016156484 Change is -0.000000000000315 Root 94 : 3.024972043185134 Change is -0.000000000002301 Root 95 : 3.035685484855835 Change is -0.000000000903377 Root 96 : 3.068671657599310 Change is -0.000000002702994 Root 97 : 3.078036765412317 Change is -0.000000000183274 Root 98 : 3.079241475221610 Change is -0.000000000251433 Root 99 : 3.102491926820033 Change is -0.000000000018109 Root 100 : 3.106330918558306 Change is -0.000000000151273 Iteration 11 Dimension 644 NMult 2244 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 not converged, maximum delta is 0.000001000128904 Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.000001000894811 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000420707 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000012160063537 Root 96 not converged, maximum delta is 0.000027149010195 Root 97 not converged, maximum delta is 0.000003987025623 Root 98 not converged, maximum delta is 0.000004579711534 Root 99 has converged. Root 100 not converged, maximum delta is 0.000003053807313 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426726 Change is -0.000000000000129 Root 2 : 0.804514287895597 Change is -0.000000000000005 Root 3 : 0.813733037366722 Change is -0.000000000000074 Root 4 : 0.856902388813665 Change is -0.000000000000107 Root 5 : 0.950151554451669 Change is 0.000000000000008 Root 6 : 0.950611864269035 Change is 0.000000000000112 Root 7 : 1.048594904232845 Change is 0.000000000000005 Root 8 : 1.081204222038270 Change is 0.000000000000007 Root 9 : 1.097368973390282 Change is 0.000000000000009 Root 10 : 1.120895765239349 Change is 0.000000000000013 Root 11 : 1.121629627838804 Change is 0.000000000000026 Root 12 : 1.146902084197200 Change is 0.000000000000035 Root 13 : 1.150348162173419 Change is 0.000000000000003 Root 14 : 1.168645382602150 Change is -0.000000000000006 Root 15 : 1.170020416647644 Change is 0.000000000000064 Root 16 : 1.178375900485142 Change is 0.000000000000002 Root 17 : 1.200957414185792 Change is -0.000000000000050 Root 18 : 1.205936779192357 Change is -0.000000000000105 Root 19 : 1.215492342371856 Change is 0.000000000000005 Root 20 : 1.228276847761685 Change is 0.000000000000061 Root 21 : 1.240925510211635 Change is -0.000000000000018 Root 22 : 1.270478079420462 Change is -0.000000000000021 Root 23 : 1.430470303387209 Change is 0.000000000000019 Root 24 : 1.543604264375543 Change is 0.000000000000046 Root 25 : 1.559307264033279 Change is -0.000000000000003 Root 26 : 1.574284344925297 Change is -0.000000000000018 Root 27 : 1.579565997819156 Change is -0.000000000000012 Root 28 : 1.700153678324610 Change is 0.000000000000035 Root 29 : 1.703378831307119 Change is 0.000000000000013 Root 30 : 1.707141421971158 Change is 0.000000000000049 Root 31 : 1.712118156547920 Change is 0.000000000000040 Root 32 : 1.786170883337777 Change is -0.000000000000018 Root 33 : 1.789733565564466 Change is -0.000000000000030 Root 34 : 1.793360891092284 Change is -0.000000000000054 Root 35 : 1.804774824167425 Change is 0.000000000000012 Root 36 : 1.835793190661880 Change is 0.000000000000000 Root 37 : 1.884987984157740 Change is 0.000000000000027 Root 38 : 1.934757864779446 Change is -0.000000000000020 Root 39 : 1.955601998332219 Change is -0.000000000000023 Root 40 : 2.042439795180881 Change is -0.000000000000003 Root 41 : 2.060041777617635 Change is -0.000000000000019 Root 42 : 2.081612916133873 Change is -0.000000000000142 Root 43 : 2.083849575760265 Change is 0.000000000000003 Root 44 : 2.138655593579974 Change is -0.000000000000042 Root 45 : 2.155435116894125 Change is 0.000000000000010 Root 46 : 2.172893666138444 Change is -0.000000000000043 Root 47 : 2.201316015634761 Change is -0.000000000000034 Root 48 : 2.207518539693949 Change is -0.000000000000034 Root 49 : 2.212117325728498 Change is -0.000000000000022 Root 50 : 2.258938708023158 Change is -0.000000000000018 Root 51 : 2.318085013445583 Change is -0.000000000000035 Root 52 : 2.320008265436515 Change is -0.000000000000022 Root 53 : 2.323855515915718 Change is -0.000000000000046 Root 54 : 2.405684846102482 Change is -0.000000000000003 Root 55 : 2.408751588971398 Change is -0.000000000000039 Root 56 : 2.410737112694859 Change is -0.000000000000029 Root 57 : 2.457087974117880 Change is -0.000000000000041 Root 58 : 2.468624831966234 Change is 0.000000000000021 Root 59 : 2.491858572278402 Change is 0.000000000000011 Root 60 : 2.509678163610890 Change is 0.000000000000020 Root 61 : 2.510038102827491 Change is -0.000000000000023 Root 62 : 2.511623349424916 Change is -0.000000000000037 Root 63 : 2.538829716402592 Change is -0.000000000000022 Root 64 : 2.542443532343873 Change is -0.000000000000001 Root 65 : 2.559970107586198 Change is -0.000000000000017 Root 66 : 2.571019701967218 Change is -0.000000000000010 Root 67 : 2.585960532354492 Change is -0.000000000000039 Root 68 : 2.588519786926679 Change is -0.000000000000032 Root 69 : 2.588988892929262 Change is -0.000000000000056 Root 70 : 2.591954826454721 Change is -0.000000000000057 Root 71 : 2.635144300967401 Change is -0.000000000000017 Root 72 : 2.645798769456587 Change is -0.000000000000040 Root 73 : 2.675734434783835 Change is -0.000000000000089 Root 74 : 2.677528772880706 Change is -0.000000000000043 Root 75 : 2.695871457292744 Change is -0.000000000000040 Root 76 : 2.717609189822397 Change is -0.000000000000064 Root 77 : 2.717986285473608 Change is -0.000000000000123 Root 78 : 2.735710339592425 Change is -0.000000000000099 Root 79 : 2.769905962069768 Change is -0.000000000000059 Root 80 : 2.771864001839563 Change is -0.000000000000023 Root 81 : 2.772647691184269 Change is -0.000000000000165 Root 82 : 2.787916245549441 Change is -0.000000000000006 Root 83 : 2.789479967986506 Change is -0.000000000000273 Root 84 : 2.820841600753792 Change is -0.000000000000041 Root 85 : 2.823763756357056 Change is -0.000000000000049 Root 86 : 2.831159059058062 Change is -0.000000000000081 Root 87 : 2.847904427116902 Change is -0.000000000000083 Root 88 : 2.881442609183179 Change is -0.000000000000119 Root 89 : 2.886810071921478 Change is -0.000000000000050 Root 90 : 2.904806144428708 Change is -0.000000000000349 Root 91 : 2.929073235529165 Change is -0.000000000000029 Root 92 : 2.931470163990208 Change is -0.000000000000344 Root 93 : 2.956448016156314 Change is -0.000000000000170 Root 94 : 3.024972043183722 Change is -0.000000000001412 Root 95 : 3.035685484164735 Change is -0.000000000691099 Root 96 : 3.068671655224251 Change is -0.000000002375058 Root 97 : 3.078036765231968 Change is -0.000000000180348 Root 98 : 3.079241474982731 Change is -0.000000000238879 Root 99 : 3.102491926805190 Change is -0.000000000014843 Root 100 : 3.106330918467705 Change is -0.000000000090601 Iteration 12 Dimension 651 NMult 2251 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 not converged, maximum delta is 0.000001000004115 Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000521291 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000008906097347 Root 96 not converged, maximum delta is 0.000022683968926 Root 97 not converged, maximum delta is 0.000002878748776 Root 98 not converged, maximum delta is 0.000003326120301 Root 99 not converged, maximum delta is 0.000001081432424 Root 100 not converged, maximum delta is 0.000002084678154 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426845 Change is 0.000000000000118 Root 2 : 0.804514287895578 Change is -0.000000000000019 Root 3 : 0.813733037366838 Change is 0.000000000000116 Root 4 : 0.856902388813717 Change is 0.000000000000052 Root 5 : 0.950151554451639 Change is -0.000000000000030 Root 6 : 0.950611864269032 Change is -0.000000000000003 Root 7 : 1.048594904232687 Change is -0.000000000000158 Root 8 : 1.081204222038240 Change is -0.000000000000030 Root 9 : 1.097368973390235 Change is -0.000000000000047 Root 10 : 1.120895765239290 Change is -0.000000000000059 Root 11 : 1.121629627838771 Change is -0.000000000000033 Root 12 : 1.146902084197150 Change is -0.000000000000050 Root 13 : 1.150348162173434 Change is 0.000000000000015 Root 14 : 1.168645382602106 Change is -0.000000000000044 Root 15 : 1.170020416647554 Change is -0.000000000000090 Root 16 : 1.178375900485101 Change is -0.000000000000041 Root 17 : 1.200957414185772 Change is -0.000000000000020 Root 18 : 1.205936779192349 Change is -0.000000000000007 Root 19 : 1.215492342371815 Change is -0.000000000000042 Root 20 : 1.228276847761614 Change is -0.000000000000071 Root 21 : 1.240925510211576 Change is -0.000000000000059 Root 22 : 1.270478079420414 Change is -0.000000000000048 Root 23 : 1.430470303387189 Change is -0.000000000000020 Root 24 : 1.543604264375470 Change is -0.000000000000073 Root 25 : 1.559307264033181 Change is -0.000000000000098 Root 26 : 1.574284344925305 Change is 0.000000000000008 Root 27 : 1.579565997819146 Change is -0.000000000000010 Root 28 : 1.700153678324539 Change is -0.000000000000071 Root 29 : 1.703378831307041 Change is -0.000000000000079 Root 30 : 1.707141421971073 Change is -0.000000000000085 Root 31 : 1.712118156547804 Change is -0.000000000000115 Root 32 : 1.786170883337740 Change is -0.000000000000037 Root 33 : 1.789733565564419 Change is -0.000000000000046 Root 34 : 1.793360891092223 Change is -0.000000000000061 Root 35 : 1.804774824167380 Change is -0.000000000000045 Root 36 : 1.835793190661815 Change is -0.000000000000065 Root 37 : 1.884987984157676 Change is -0.000000000000065 Root 38 : 1.934757864779398 Change is -0.000000000000047 Root 39 : 1.955601998332179 Change is -0.000000000000039 Root 40 : 2.042439795180789 Change is -0.000000000000092 Root 41 : 2.060041777617551 Change is -0.000000000000083 Root 42 : 2.081612916133796 Change is -0.000000000000077 Root 43 : 2.083849575760205 Change is -0.000000000000060 Root 44 : 2.138655593579927 Change is -0.000000000000047 Root 45 : 2.155435116894057 Change is -0.000000000000069 Root 46 : 2.172893666138380 Change is -0.000000000000064 Root 47 : 2.201316015634720 Change is -0.000000000000041 Root 48 : 2.207518539693903 Change is -0.000000000000047 Root 49 : 2.212117325728445 Change is -0.000000000000052 Root 50 : 2.258938708023084 Change is -0.000000000000075 Root 51 : 2.318085013445532 Change is -0.000000000000051 Root 52 : 2.320008265436453 Change is -0.000000000000062 Root 53 : 2.323855515915666 Change is -0.000000000000052 Root 54 : 2.405684846102430 Change is -0.000000000000052 Root 55 : 2.408751588971391 Change is -0.000000000000006 Root 56 : 2.410737112694791 Change is -0.000000000000068 Root 57 : 2.457087974117798 Change is -0.000000000000082 Root 58 : 2.468624831966158 Change is -0.000000000000076 Root 59 : 2.491858572278318 Change is -0.000000000000084 Root 60 : 2.509678163610845 Change is -0.000000000000045 Root 61 : 2.510038102827375 Change is -0.000000000000116 Root 62 : 2.511623349424815 Change is -0.000000000000101 Root 63 : 2.538829716402534 Change is -0.000000000000058 Root 64 : 2.542443532343850 Change is -0.000000000000023 Root 65 : 2.559970107586155 Change is -0.000000000000043 Root 66 : 2.571019701967178 Change is -0.000000000000040 Root 67 : 2.585960532354515 Change is 0.000000000000023 Root 68 : 2.588519786926655 Change is -0.000000000000023 Root 69 : 2.588988892929216 Change is -0.000000000000046 Root 70 : 2.591954826454652 Change is -0.000000000000069 Root 71 : 2.635144300967345 Change is -0.000000000000056 Root 72 : 2.645798769456551 Change is -0.000000000000036 Root 73 : 2.675734434783816 Change is -0.000000000000018 Root 74 : 2.677528772880671 Change is -0.000000000000035 Root 75 : 2.695871457292701 Change is -0.000000000000043 Root 76 : 2.717609189822328 Change is -0.000000000000068 Root 77 : 2.717986285473618 Change is 0.000000000000011 Root 78 : 2.735710339592357 Change is -0.000000000000068 Root 79 : 2.769905962069740 Change is -0.000000000000028 Root 80 : 2.771864001839515 Change is -0.000000000000048 Root 81 : 2.772647691184259 Change is -0.000000000000010 Root 82 : 2.787916245549351 Change is -0.000000000000090 Root 83 : 2.789479967986392 Change is -0.000000000000113 Root 84 : 2.820841600753748 Change is -0.000000000000044 Root 85 : 2.823763756356963 Change is -0.000000000000093 Root 86 : 2.831159059057947 Change is -0.000000000000115 Root 87 : 2.847904427116809 Change is -0.000000000000093 Root 88 : 2.881442609183051 Change is -0.000000000000127 Root 89 : 2.886810071921391 Change is -0.000000000000088 Root 90 : 2.904806144428469 Change is -0.000000000000239 Root 91 : 2.929073235529076 Change is -0.000000000000089 Root 92 : 2.931470163989995 Change is -0.000000000000213 Root 93 : 2.956448016156218 Change is -0.000000000000096 Root 94 : 3.024972043183442 Change is -0.000000000000280 Root 95 : 3.035685483707741 Change is -0.000000000456994 Root 96 : 3.068671653402645 Change is -0.000000001821606 Root 97 : 3.078036765097072 Change is -0.000000000134896 Root 98 : 3.079241474807098 Change is -0.000000000175633 Root 99 : 3.102491926793301 Change is -0.000000000011889 Root 100 : 3.106330918414367 Change is -0.000000000053338 Iteration 13 Dimension 659 NMult 2259 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000521269 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000170725 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000005654992092 Root 96 not converged, maximum delta is 0.000015956140586 Root 97 not converged, maximum delta is 0.000002934555457 Root 98 not converged, maximum delta is 0.000003942088089 Root 99 not converged, maximum delta is 0.000001780676464 Root 100 not converged, maximum delta is 0.000001558627851 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426640 Change is -0.000000000000205 Root 2 : 0.804514287895553 Change is -0.000000000000025 Root 3 : 0.813733037366736 Change is -0.000000000000102 Root 4 : 0.856902388813636 Change is -0.000000000000081 Root 5 : 0.950151554451607 Change is -0.000000000000032 Root 6 : 0.950611864269034 Change is 0.000000000000002 Root 7 : 1.048594904232607 Change is -0.000000000000080 Root 8 : 1.081204222038234 Change is -0.000000000000006 Root 9 : 1.097368973390222 Change is -0.000000000000013 Root 10 : 1.120895765239291 Change is 0.000000000000001 Root 11 : 1.121629627838744 Change is -0.000000000000027 Root 12 : 1.146902084197187 Change is 0.000000000000038 Root 13 : 1.150348162173406 Change is -0.000000000000028 Root 14 : 1.168645382602148 Change is 0.000000000000042 Root 15 : 1.170020416647560 Change is 0.000000000000006 Root 16 : 1.178375900485096 Change is -0.000000000000005 Root 17 : 1.200957414185810 Change is 0.000000000000038 Root 18 : 1.205936779192432 Change is 0.000000000000083 Root 19 : 1.215492342371832 Change is 0.000000000000017 Root 20 : 1.228276847761653 Change is 0.000000000000038 Root 21 : 1.240925510211655 Change is 0.000000000000078 Root 22 : 1.270478079420466 Change is 0.000000000000052 Root 23 : 1.430470303387193 Change is 0.000000000000004 Root 24 : 1.543604264375464 Change is -0.000000000000006 Root 25 : 1.559307264033246 Change is 0.000000000000065 Root 26 : 1.574284344925253 Change is -0.000000000000052 Root 27 : 1.579565997819086 Change is -0.000000000000060 Root 28 : 1.700153678324422 Change is -0.000000000000118 Root 29 : 1.703378831307047 Change is 0.000000000000006 Root 30 : 1.707141421971070 Change is -0.000000000000003 Root 31 : 1.712118156547860 Change is 0.000000000000056 Root 32 : 1.786170883337718 Change is -0.000000000000022 Root 33 : 1.789733565564463 Change is 0.000000000000044 Root 34 : 1.793360891092227 Change is 0.000000000000003 Root 35 : 1.804774824167410 Change is 0.000000000000030 Root 36 : 1.835793190661843 Change is 0.000000000000027 Root 37 : 1.884987984157659 Change is -0.000000000000017 Root 38 : 1.934757864779445 Change is 0.000000000000046 Root 39 : 1.955601998332183 Change is 0.000000000000003 Root 40 : 2.042439795180846 Change is 0.000000000000057 Root 41 : 2.060041777617574 Change is 0.000000000000023 Root 42 : 2.081612916133822 Change is 0.000000000000026 Root 43 : 2.083849575760257 Change is 0.000000000000052 Root 44 : 2.138655593579950 Change is 0.000000000000023 Root 45 : 2.155435116894072 Change is 0.000000000000015 Root 46 : 2.172893666138385 Change is 0.000000000000005 Root 47 : 2.201316015634733 Change is 0.000000000000013 Root 48 : 2.207518539693888 Change is -0.000000000000015 Root 49 : 2.212117325728426 Change is -0.000000000000019 Root 50 : 2.258938708023108 Change is 0.000000000000025 Root 51 : 2.318085013445531 Change is 0.000000000000000 Root 52 : 2.320008265436461 Change is 0.000000000000008 Root 53 : 2.323855515915622 Change is -0.000000000000044 Root 54 : 2.405684846102421 Change is -0.000000000000009 Root 55 : 2.408751588971437 Change is 0.000000000000046 Root 56 : 2.410737112694789 Change is -0.000000000000002 Root 57 : 2.457087974117821 Change is 0.000000000000023 Root 58 : 2.468624831966210 Change is 0.000000000000051 Root 59 : 2.491858572278338 Change is 0.000000000000021 Root 60 : 2.509678163610846 Change is 0.000000000000001 Root 61 : 2.510038102827332 Change is -0.000000000000043 Root 62 : 2.511623349424822 Change is 0.000000000000006 Root 63 : 2.538829716402560 Change is 0.000000000000026 Root 64 : 2.542443532343839 Change is -0.000000000000011 Root 65 : 2.559970107586183 Change is 0.000000000000027 Root 66 : 2.571019701967173 Change is -0.000000000000006 Root 67 : 2.585960532354519 Change is 0.000000000000004 Root 68 : 2.588519786926655 Change is 0.000000000000000 Root 69 : 2.588988892929167 Change is -0.000000000000049 Root 70 : 2.591954826454655 Change is 0.000000000000003 Root 71 : 2.635144300967377 Change is 0.000000000000032 Root 72 : 2.645798769456574 Change is 0.000000000000023 Root 73 : 2.675734434783795 Change is -0.000000000000021 Root 74 : 2.677528772880691 Change is 0.000000000000020 Root 75 : 2.695871457292707 Change is 0.000000000000006 Root 76 : 2.717609189822337 Change is 0.000000000000009 Root 77 : 2.717986285473638 Change is 0.000000000000019 Root 78 : 2.735710339592340 Change is -0.000000000000017 Root 79 : 2.769905962069760 Change is 0.000000000000020 Root 80 : 2.771864001839526 Change is 0.000000000000011 Root 81 : 2.772647691184286 Change is 0.000000000000028 Root 82 : 2.787916245549404 Change is 0.000000000000053 Root 83 : 2.789479967986417 Change is 0.000000000000025 Root 84 : 2.820841600753848 Change is 0.000000000000100 Root 85 : 2.823763756356921 Change is -0.000000000000042 Root 86 : 2.831159059057922 Change is -0.000000000000025 Root 87 : 2.847904427116802 Change is -0.000000000000007 Root 88 : 2.881442609183070 Change is 0.000000000000018 Root 89 : 2.886810071921421 Change is 0.000000000000030 Root 90 : 2.904806144428489 Change is 0.000000000000020 Root 91 : 2.929073235529061 Change is -0.000000000000015 Root 92 : 2.931470163989907 Change is -0.000000000000089 Root 93 : 2.956448016156240 Change is 0.000000000000023 Root 94 : 3.024972043183330 Change is -0.000000000000112 Root 95 : 3.035685483446893 Change is -0.000000000260849 Root 96 : 3.068671652224159 Change is -0.000000001178486 Root 97 : 3.078036765021356 Change is -0.000000000075716 Root 98 : 3.079241474682472 Change is -0.000000000124626 Root 99 : 3.102491926775383 Change is -0.000000000017918 Root 100 : 3.106330918376727 Change is -0.000000000037639 Iteration 14 Dimension 666 NMult 2266 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 not converged, maximum delta is 0.000001000197598 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 0.000001000026765 Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 not converged, maximum delta is 0.000001000029750 Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000003548205973 Root 96 not converged, maximum delta is 0.000010766247691 Root 97 not converged, maximum delta is 0.000002485317668 Root 98 not converged, maximum delta is 0.000003388714152 Root 99 not converged, maximum delta is 0.000001684293169 Root 100 not converged, maximum delta is 0.000001062523104 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426692 Change is 0.000000000000052 Root 2 : 0.804514287895537 Change is -0.000000000000016 Root 3 : 0.813733037366646 Change is -0.000000000000090 Root 4 : 0.856902388813687 Change is 0.000000000000051 Root 5 : 0.950151554451603 Change is -0.000000000000003 Root 6 : 0.950611864268921 Change is -0.000000000000113 Root 7 : 1.048594904232623 Change is 0.000000000000016 Root 8 : 1.081204222038216 Change is -0.000000000000018 Root 9 : 1.097368973390227 Change is 0.000000000000005 Root 10 : 1.120895765239331 Change is 0.000000000000040 Root 11 : 1.121629627838748 Change is 0.000000000000003 Root 12 : 1.146902084197149 Change is -0.000000000000038 Root 13 : 1.150348162173368 Change is -0.000000000000038 Root 14 : 1.168645382602135 Change is -0.000000000000013 Root 15 : 1.170020416647571 Change is 0.000000000000011 Root 16 : 1.178375900485074 Change is -0.000000000000023 Root 17 : 1.200957414185789 Change is -0.000000000000022 Root 18 : 1.205936779192394 Change is -0.000000000000039 Root 19 : 1.215492342371855 Change is 0.000000000000023 Root 20 : 1.228276847761635 Change is -0.000000000000018 Root 21 : 1.240925510211603 Change is -0.000000000000052 Root 22 : 1.270478079420403 Change is -0.000000000000063 Root 23 : 1.430470303387255 Change is 0.000000000000062 Root 24 : 1.543604264375475 Change is 0.000000000000011 Root 25 : 1.559307264033301 Change is 0.000000000000056 Root 26 : 1.574284344925263 Change is 0.000000000000010 Root 27 : 1.579565997819155 Change is 0.000000000000069 Root 28 : 1.700153678324386 Change is -0.000000000000035 Root 29 : 1.703378831307059 Change is 0.000000000000012 Root 30 : 1.707141421971092 Change is 0.000000000000022 Root 31 : 1.712118156547854 Change is -0.000000000000007 Root 32 : 1.786170883337727 Change is 0.000000000000009 Root 33 : 1.789733565564452 Change is -0.000000000000011 Root 34 : 1.793360891092206 Change is -0.000000000000021 Root 35 : 1.804774824167368 Change is -0.000000000000042 Root 36 : 1.835793190661840 Change is -0.000000000000003 Root 37 : 1.884987984157629 Change is -0.000000000000030 Root 38 : 1.934757864779351 Change is -0.000000000000094 Root 39 : 1.955601998332191 Change is 0.000000000000008 Root 40 : 2.042439795180823 Change is -0.000000000000023 Root 41 : 2.060041777617581 Change is 0.000000000000006 Root 42 : 2.081612916133799 Change is -0.000000000000023 Root 43 : 2.083849575760230 Change is -0.000000000000028 Root 44 : 2.138655593579941 Change is -0.000000000000009 Root 45 : 2.155435116894092 Change is 0.000000000000019 Root 46 : 2.172893666138408 Change is 0.000000000000023 Root 47 : 2.201316015634740 Change is 0.000000000000006 Root 48 : 2.207518539693909 Change is 0.000000000000022 Root 49 : 2.212117325728430 Change is 0.000000000000004 Root 50 : 2.258938708023116 Change is 0.000000000000008 Root 51 : 2.318085013445537 Change is 0.000000000000006 Root 52 : 2.320008265436426 Change is -0.000000000000035 Root 53 : 2.323855515915625 Change is 0.000000000000003 Root 54 : 2.405684846102443 Change is 0.000000000000022 Root 55 : 2.408751588971402 Change is -0.000000000000036 Root 56 : 2.410737112694812 Change is 0.000000000000023 Root 57 : 2.457087974117846 Change is 0.000000000000025 Root 58 : 2.468624831966187 Change is -0.000000000000023 Root 59 : 2.491858572278336 Change is -0.000000000000002 Root 60 : 2.509678163610875 Change is 0.000000000000029 Root 61 : 2.510038102827280 Change is -0.000000000000052 Root 62 : 2.511623349424811 Change is -0.000000000000011 Root 63 : 2.538829716402529 Change is -0.000000000000031 Root 64 : 2.542443532343849 Change is 0.000000000000010 Root 65 : 2.559970107586175 Change is -0.000000000000008 Root 66 : 2.571019701967163 Change is -0.000000000000009 Root 67 : 2.585960532354539 Change is 0.000000000000020 Root 68 : 2.588519786926673 Change is 0.000000000000017 Root 69 : 2.588988892929138 Change is -0.000000000000029 Root 70 : 2.591954826454641 Change is -0.000000000000014 Root 71 : 2.635144300967366 Change is -0.000000000000011 Root 72 : 2.645798769456194 Change is -0.000000000000380 Root 73 : 2.675734434783793 Change is -0.000000000000003 Root 74 : 2.677528772880646 Change is -0.000000000000045 Root 75 : 2.695871457292687 Change is -0.000000000000020 Root 76 : 2.717609189822352 Change is 0.000000000000014 Root 77 : 2.717986285473583 Change is -0.000000000000054 Root 78 : 2.735710339592321 Change is -0.000000000000019 Root 79 : 2.769905962069804 Change is 0.000000000000044 Root 80 : 2.771864001839510 Change is -0.000000000000016 Root 81 : 2.772647691184328 Change is 0.000000000000041 Root 82 : 2.787916245549402 Change is -0.000000000000002 Root 83 : 2.789479967986372 Change is -0.000000000000045 Root 84 : 2.820841600753803 Change is -0.000000000000045 Root 85 : 2.823763756356816 Change is -0.000000000000105 Root 86 : 2.831159059057899 Change is -0.000000000000023 Root 87 : 2.847904427116769 Change is -0.000000000000032 Root 88 : 2.881442609182958 Change is -0.000000000000111 Root 89 : 2.886810071921396 Change is -0.000000000000025 Root 90 : 2.904806144428435 Change is -0.000000000000054 Root 91 : 2.929073235529021 Change is -0.000000000000040 Root 92 : 2.931470163989810 Change is -0.000000000000097 Root 93 : 2.956448016156184 Change is -0.000000000000056 Root 94 : 3.024972043183223 Change is -0.000000000000107 Root 95 : 3.035685483303427 Change is -0.000000000143466 Root 96 : 3.068671651506930 Change is -0.000000000717230 Root 97 : 3.078036764977517 Change is -0.000000000043839 Root 98 : 3.079241474603930 Change is -0.000000000078542 Root 99 : 3.102491926760941 Change is -0.000000000014442 Root 100 : 3.106330918352329 Change is -0.000000000024399 Iteration 15 Dimension 673 NMult 2273 Root 1 not converged, maximum delta is 0.000001000040663 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000017027 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 not converged, maximum delta is 0.000001000242618 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 not converged, maximum delta is 0.000001000194743 Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000042264 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 not converged, maximum delta is 0.000001000047757 Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001995857246 Root 96 not converged, maximum delta is 0.000006284377988 Root 97 has converged. Root 98 not converged, maximum delta is 0.000001086044977 Root 99 not converged, maximum delta is 0.000001006603788 Root 100 not converged, maximum delta is 0.000001004044173 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426687 Change is -0.000000000000005 Root 2 : 0.804514287895495 Change is -0.000000000000043 Root 3 : 0.813733037366657 Change is 0.000000000000011 Root 4 : 0.856902388813736 Change is 0.000000000000049 Root 5 : 0.950151554451581 Change is -0.000000000000022 Root 6 : 0.950611864268918 Change is -0.000000000000003 Root 7 : 1.048594904232624 Change is 0.000000000000001 Root 8 : 1.081204222038209 Change is -0.000000000000006 Root 9 : 1.097368973390209 Change is -0.000000000000019 Root 10 : 1.120895765239325 Change is -0.000000000000007 Root 11 : 1.121629627838751 Change is 0.000000000000003 Root 12 : 1.146902084197181 Change is 0.000000000000032 Root 13 : 1.150348162173338 Change is -0.000000000000030 Root 14 : 1.168645382602084 Change is -0.000000000000052 Root 15 : 1.170020416647530 Change is -0.000000000000041 Root 16 : 1.178375900485036 Change is -0.000000000000037 Root 17 : 1.200957414185787 Change is -0.000000000000002 Root 18 : 1.205936779192359 Change is -0.000000000000035 Root 19 : 1.215492342371846 Change is -0.000000000000009 Root 20 : 1.228276847761616 Change is -0.000000000000019 Root 21 : 1.240925510211558 Change is -0.000000000000046 Root 22 : 1.270478079420413 Change is 0.000000000000010 Root 23 : 1.430470303387222 Change is -0.000000000000033 Root 24 : 1.543604264375518 Change is 0.000000000000042 Root 25 : 1.559307264033242 Change is -0.000000000000059 Root 26 : 1.574284344925282 Change is 0.000000000000019 Root 27 : 1.579565997819149 Change is -0.000000000000006 Root 28 : 1.700153678324418 Change is 0.000000000000032 Root 29 : 1.703378831307059 Change is 0.000000000000000 Root 30 : 1.707141421971070 Change is -0.000000000000023 Root 31 : 1.712118156547821 Change is -0.000000000000032 Root 32 : 1.786170883337733 Change is 0.000000000000006 Root 33 : 1.789733565564460 Change is 0.000000000000008 Root 34 : 1.793360891092197 Change is -0.000000000000009 Root 35 : 1.804774824167402 Change is 0.000000000000034 Root 36 : 1.835793190661810 Change is -0.000000000000030 Root 37 : 1.884987984157700 Change is 0.000000000000071 Root 38 : 1.934757864779387 Change is 0.000000000000036 Root 39 : 1.955601998332160 Change is -0.000000000000031 Root 40 : 2.042439795180864 Change is 0.000000000000041 Root 41 : 2.060041777617583 Change is 0.000000000000002 Root 42 : 2.081612916133801 Change is 0.000000000000002 Root 43 : 2.083849575760221 Change is -0.000000000000009 Root 44 : 2.138655593579922 Change is -0.000000000000019 Root 45 : 2.155435116894062 Change is -0.000000000000030 Root 46 : 2.172893666138358 Change is -0.000000000000049 Root 47 : 2.201316015634735 Change is -0.000000000000005 Root 48 : 2.207518539693901 Change is -0.000000000000009 Root 49 : 2.212117325728426 Change is -0.000000000000003 Root 50 : 2.258938708023096 Change is -0.000000000000021 Root 51 : 2.318085013445506 Change is -0.000000000000031 Root 52 : 2.320008265436412 Change is -0.000000000000014 Root 53 : 2.323855515915624 Change is -0.000000000000001 Root 54 : 2.405684846102399 Change is -0.000000000000045 Root 55 : 2.408751588971377 Change is -0.000000000000025 Root 56 : 2.410737112694780 Change is -0.000000000000032 Root 57 : 2.457087974117818 Change is -0.000000000000028 Root 58 : 2.468624831966153 Change is -0.000000000000034 Root 59 : 2.491858572278305 Change is -0.000000000000032 Root 60 : 2.509678163610823 Change is -0.000000000000052 Root 61 : 2.510038102827175 Change is -0.000000000000105 Root 62 : 2.511623349424716 Change is -0.000000000000096 Root 63 : 2.538829716402542 Change is 0.000000000000012 Root 64 : 2.542443532343833 Change is -0.000000000000016 Root 65 : 2.559970107586167 Change is -0.000000000000008 Root 66 : 2.571019701967171 Change is 0.000000000000008 Root 67 : 2.585960532354496 Change is -0.000000000000043 Root 68 : 2.588519786926635 Change is -0.000000000000037 Root 69 : 2.588988892929121 Change is -0.000000000000017 Root 70 : 2.591954826454648 Change is 0.000000000000007 Root 71 : 2.635144300967345 Change is -0.000000000000021 Root 72 : 2.645798769456183 Change is -0.000000000000011 Root 73 : 2.675734434783782 Change is -0.000000000000011 Root 74 : 2.677528772880635 Change is -0.000000000000011 Root 75 : 2.695871457292659 Change is -0.000000000000028 Root 76 : 2.717609189822293 Change is -0.000000000000059 Root 77 : 2.717986285473535 Change is -0.000000000000048 Root 78 : 2.735710339592290 Change is -0.000000000000030 Root 79 : 2.769905962069734 Change is -0.000000000000070 Root 80 : 2.771864001839483 Change is -0.000000000000027 Root 81 : 2.772647691184210 Change is -0.000000000000117 Root 82 : 2.787916245549328 Change is -0.000000000000074 Root 83 : 2.789479967986303 Change is -0.000000000000070 Root 84 : 2.820841600753773 Change is -0.000000000000030 Root 85 : 2.823763756356769 Change is -0.000000000000047 Root 86 : 2.831159059057829 Change is -0.000000000000070 Root 87 : 2.847904427116787 Change is 0.000000000000018 Root 88 : 2.881442609182899 Change is -0.000000000000060 Root 89 : 2.886810071921407 Change is 0.000000000000011 Root 90 : 2.904806144428421 Change is -0.000000000000015 Root 91 : 2.929073235529023 Change is 0.000000000000002 Root 92 : 2.931470163989720 Change is -0.000000000000090 Root 93 : 2.956448016156081 Change is -0.000000000000103 Root 94 : 3.024972043183131 Change is -0.000000000000092 Root 95 : 3.035685483233075 Change is -0.000000000070351 Root 96 : 3.068671651130574 Change is -0.000000000376356 Root 97 : 3.078036764963844 Change is -0.000000000013673 Root 98 : 3.079241474579708 Change is -0.000000000024222 Root 99 : 3.102491926756264 Change is -0.000000000004677 Root 100 : 3.106330918337390 Change is -0.000000000014939 Iteration 16 Dimension 680 NMult 2280 Root 1 not converged, maximum delta is 0.000001000040663 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 not converged, maximum delta is 0.000001000017028 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 not converged, maximum delta is 0.000001001162123 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 not converged, maximum delta is 0.000001000260576 Root 53 not converged, maximum delta is 0.000001000162664 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 not converged, maximum delta is 0.000001000145802 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 not converged, maximum delta is 0.000001000042276 Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 not converged, maximum delta is 0.000001078761092 Root 96 not converged, maximum delta is 0.000003498140262 Root 97 has converged. Root 98 not converged, maximum delta is 0.000001003670958 Root 99 has converged. Root 100 not converged, maximum delta is 0.000001013532154 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426679 Change is -0.000000000000009 Root 2 : 0.804514287895601 Change is 0.000000000000106 Root 3 : 0.813733037366841 Change is 0.000000000000184 Root 4 : 0.856902388813676 Change is -0.000000000000060 Root 5 : 0.950151554451688 Change is 0.000000000000108 Root 6 : 0.950611864268973 Change is 0.000000000000056 Root 7 : 1.048594904232621 Change is -0.000000000000003 Root 8 : 1.081204222038197 Change is -0.000000000000012 Root 9 : 1.097368973390224 Change is 0.000000000000016 Root 10 : 1.120895765239317 Change is -0.000000000000008 Root 11 : 1.121629627838736 Change is -0.000000000000014 Root 12 : 1.146902084197124 Change is -0.000000000000057 Root 13 : 1.150348162173351 Change is 0.000000000000013 Root 14 : 1.168645382602116 Change is 0.000000000000033 Root 15 : 1.170020416647497 Change is -0.000000000000033 Root 16 : 1.178375900485070 Change is 0.000000000000034 Root 17 : 1.200957414185737 Change is -0.000000000000050 Root 18 : 1.205936779192326 Change is -0.000000000000033 Root 19 : 1.215492342371820 Change is -0.000000000000026 Root 20 : 1.228276847761595 Change is -0.000000000000021 Root 21 : 1.240925510211541 Change is -0.000000000000016 Root 22 : 1.270478079420432 Change is 0.000000000000019 Root 23 : 1.430470303387188 Change is -0.000000000000034 Root 24 : 1.543604264375470 Change is -0.000000000000048 Root 25 : 1.559307264033257 Change is 0.000000000000016 Root 26 : 1.574284344925249 Change is -0.000000000000033 Root 27 : 1.579565997819096 Change is -0.000000000000053 Root 28 : 1.700153678324335 Change is -0.000000000000083 Root 29 : 1.703378831307031 Change is -0.000000000000028 Root 30 : 1.707141421971025 Change is -0.000000000000044 Root 31 : 1.712118156547789 Change is -0.000000000000032 Root 32 : 1.786170883337686 Change is -0.000000000000048 Root 33 : 1.789733565564383 Change is -0.000000000000077 Root 34 : 1.793360891092170 Change is -0.000000000000026 Root 35 : 1.804774824167356 Change is -0.000000000000046 Root 36 : 1.835793190661805 Change is -0.000000000000005 Root 37 : 1.884987984157678 Change is -0.000000000000022 Root 38 : 1.934757864779354 Change is -0.000000000000034 Root 39 : 1.955601998332132 Change is -0.000000000000027 Root 40 : 2.042439795180797 Change is -0.000000000000067 Root 41 : 2.060041777617551 Change is -0.000000000000032 Root 42 : 2.081612916133778 Change is -0.000000000000023 Root 43 : 2.083849575760224 Change is 0.000000000000003 Root 44 : 2.138655593579926 Change is 0.000000000000003 Root 45 : 2.155435116894047 Change is -0.000000000000015 Root 46 : 2.172893666138339 Change is -0.000000000000019 Root 47 : 2.201316015634710 Change is -0.000000000000025 Root 48 : 2.207518539693895 Change is -0.000000000000005 Root 49 : 2.212117325728419 Change is -0.000000000000007 Root 50 : 2.258938708023095 Change is -0.000000000000001 Root 51 : 2.318085013445502 Change is -0.000000000000003 Root 52 : 2.320008265436441 Change is 0.000000000000029 Root 53 : 2.323855515915583 Change is -0.000000000000041 Root 54 : 2.405684846102370 Change is -0.000000000000029 Root 55 : 2.408751588971382 Change is 0.000000000000005 Root 56 : 2.410737112694764 Change is -0.000000000000016 Root 57 : 2.457087974117778 Change is -0.000000000000040 Root 58 : 2.468624831966213 Change is 0.000000000000060 Root 59 : 2.491858572278327 Change is 0.000000000000022 Root 60 : 2.509678163610796 Change is -0.000000000000027 Root 61 : 2.510038102827136 Change is -0.000000000000040 Root 62 : 2.511623349424695 Change is -0.000000000000021 Root 63 : 2.538829716402502 Change is -0.000000000000039 Root 64 : 2.542443532343824 Change is -0.000000000000009 Root 65 : 2.559970107586165 Change is -0.000000000000003 Root 66 : 2.571019701967063 Change is -0.000000000000108 Root 67 : 2.585960532354497 Change is 0.000000000000002 Root 68 : 2.588519786926630 Change is -0.000000000000005 Root 69 : 2.588988892929122 Change is 0.000000000000001 Root 70 : 2.591954826454633 Change is -0.000000000000014 Root 71 : 2.635144300967336 Change is -0.000000000000009 Root 72 : 2.645798769456115 Change is -0.000000000000068 Root 73 : 2.675734434783772 Change is -0.000000000000010 Root 74 : 2.677528772880610 Change is -0.000000000000025 Root 75 : 2.695871457292634 Change is -0.000000000000025 Root 76 : 2.717609189822296 Change is 0.000000000000003 Root 77 : 2.717986285473553 Change is 0.000000000000017 Root 78 : 2.735710339592275 Change is -0.000000000000015 Root 79 : 2.769905962069742 Change is 0.000000000000008 Root 80 : 2.771864001839481 Change is -0.000000000000002 Root 81 : 2.772647691184297 Change is 0.000000000000087 Root 82 : 2.787916245549351 Change is 0.000000000000023 Root 83 : 2.789479967986294 Change is -0.000000000000008 Root 84 : 2.820841600753773 Change is 0.000000000000000 Root 85 : 2.823763756356706 Change is -0.000000000000062 Root 86 : 2.831159059057830 Change is 0.000000000000001 Root 87 : 2.847904427116764 Change is -0.000000000000023 Root 88 : 2.881442609182758 Change is -0.000000000000140 Root 89 : 2.886810071921384 Change is -0.000000000000023 Root 90 : 2.904806144428411 Change is -0.000000000000009 Root 91 : 2.929073235528973 Change is -0.000000000000050 Root 92 : 2.931470163989642 Change is -0.000000000000077 Root 93 : 2.956448016156019 Change is -0.000000000000063 Root 94 : 3.024972043183122 Change is -0.000000000000008 Root 95 : 3.035685483199320 Change is -0.000000000033756 Root 96 : 3.068671650939721 Change is -0.000000000190853 Root 97 : 3.078036764961276 Change is -0.000000000002569 Root 98 : 3.079241474569082 Change is -0.000000000010626 Root 99 : 3.102491926754865 Change is -0.000000000001399 Root 100 : 3.106330918328211 Change is -0.000000000009180 Iteration 17 Dimension 685 NMult 2285 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000093163 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000012119 Root 59 not converged, maximum delta is 0.000001000114740 Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 not converged, maximum delta is 0.000001000144120 Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001720970350 Root 97 has converged. Root 98 not converged, maximum delta is 0.000001003671035 Root 99 has converged. Root 100 not converged, maximum delta is 0.000001013532143 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426663 Change is -0.000000000000016 Root 2 : 0.804514287895492 Change is -0.000000000000109 Root 3 : 0.813733037366711 Change is -0.000000000000130 Root 4 : 0.856902388813665 Change is -0.000000000000011 Root 5 : 0.950151554451607 Change is -0.000000000000082 Root 6 : 0.950611864268952 Change is -0.000000000000022 Root 7 : 1.048594904232554 Change is -0.000000000000067 Root 8 : 1.081204222038201 Change is 0.000000000000005 Root 9 : 1.097368973390212 Change is -0.000000000000012 Root 10 : 1.120895765239290 Change is -0.000000000000027 Root 11 : 1.121629627838711 Change is -0.000000000000026 Root 12 : 1.146902084197117 Change is -0.000000000000006 Root 13 : 1.150348162173324 Change is -0.000000000000027 Root 14 : 1.168645382602111 Change is -0.000000000000005 Root 15 : 1.170020416647553 Change is 0.000000000000057 Root 16 : 1.178375900485035 Change is -0.000000000000035 Root 17 : 1.200957414185747 Change is 0.000000000000010 Root 18 : 1.205936779192327 Change is 0.000000000000001 Root 19 : 1.215492342371818 Change is -0.000000000000002 Root 20 : 1.228276847761570 Change is -0.000000000000025 Root 21 : 1.240925510211534 Change is -0.000000000000007 Root 22 : 1.270478079420367 Change is -0.000000000000065 Root 23 : 1.430470303387153 Change is -0.000000000000035 Root 24 : 1.543604264375439 Change is -0.000000000000031 Root 25 : 1.559307264033254 Change is -0.000000000000004 Root 26 : 1.574284344925269 Change is 0.000000000000019 Root 27 : 1.579565997819101 Change is 0.000000000000005 Root 28 : 1.700153678324327 Change is -0.000000000000008 Root 29 : 1.703378831307027 Change is -0.000000000000005 Root 30 : 1.707141421971028 Change is 0.000000000000003 Root 31 : 1.712118156547812 Change is 0.000000000000023 Root 32 : 1.786170883337695 Change is 0.000000000000009 Root 33 : 1.789733565564396 Change is 0.000000000000012 Root 34 : 1.793360891092197 Change is 0.000000000000026 Root 35 : 1.804774824167366 Change is 0.000000000000010 Root 36 : 1.835793190661791 Change is -0.000000000000014 Root 37 : 1.884987984157607 Change is -0.000000000000071 Root 38 : 1.934757864779357 Change is 0.000000000000003 Root 39 : 1.955601998332121 Change is -0.000000000000011 Root 40 : 2.042439795180785 Change is -0.000000000000012 Root 41 : 2.060041777617530 Change is -0.000000000000020 Root 42 : 2.081612916133786 Change is 0.000000000000008 Root 43 : 2.083849575760202 Change is -0.000000000000022 Root 44 : 2.138655593579925 Change is 0.000000000000000 Root 45 : 2.155435116894024 Change is -0.000000000000023 Root 46 : 2.172893666138375 Change is 0.000000000000035 Root 47 : 2.201316015634719 Change is 0.000000000000008 Root 48 : 2.207518539693887 Change is -0.000000000000008 Root 49 : 2.212117325728437 Change is 0.000000000000018 Root 50 : 2.258938708023067 Change is -0.000000000000028 Root 51 : 2.318085013445517 Change is 0.000000000000015 Root 52 : 2.320008265436350 Change is -0.000000000000091 Root 53 : 2.323855515915613 Change is 0.000000000000030 Root 54 : 2.405684846102383 Change is 0.000000000000013 Root 55 : 2.408751588971369 Change is -0.000000000000013 Root 56 : 2.410737112694770 Change is 0.000000000000006 Root 57 : 2.457087974117782 Change is 0.000000000000003 Root 58 : 2.468624831966137 Change is -0.000000000000076 Root 59 : 2.491858572278294 Change is -0.000000000000033 Root 60 : 2.509678163610810 Change is 0.000000000000014 Root 61 : 2.510038102827112 Change is -0.000000000000024 Root 62 : 2.511623349424685 Change is -0.000000000000009 Root 63 : 2.538829716402481 Change is -0.000000000000022 Root 64 : 2.542443532343807 Change is -0.000000000000016 Root 65 : 2.559970107586130 Change is -0.000000000000035 Root 66 : 2.571019701967037 Change is -0.000000000000026 Root 67 : 2.585960532354489 Change is -0.000000000000009 Root 68 : 2.588519786926614 Change is -0.000000000000016 Root 69 : 2.588988892929072 Change is -0.000000000000051 Root 70 : 2.591954826454630 Change is -0.000000000000003 Root 71 : 2.635144300967297 Change is -0.000000000000039 Root 72 : 2.645798769456121 Change is 0.000000000000005 Root 73 : 2.675734434783722 Change is -0.000000000000050 Root 74 : 2.677528772880560 Change is -0.000000000000050 Root 75 : 2.695871457292634 Change is 0.000000000000000 Root 76 : 2.717609189822257 Change is -0.000000000000039 Root 77 : 2.717986285473521 Change is -0.000000000000032 Root 78 : 2.735710339592228 Change is -0.000000000000047 Root 79 : 2.769905962069727 Change is -0.000000000000015 Root 80 : 2.771864001839435 Change is -0.000000000000047 Root 81 : 2.772647691184158 Change is -0.000000000000139 Root 82 : 2.787916245549330 Change is -0.000000000000021 Root 83 : 2.789479967986277 Change is -0.000000000000017 Root 84 : 2.820841600753732 Change is -0.000000000000041 Root 85 : 2.823763756356659 Change is -0.000000000000048 Root 86 : 2.831159059057784 Change is -0.000000000000046 Root 87 : 2.847904427116727 Change is -0.000000000000037 Root 88 : 2.881442609182721 Change is -0.000000000000037 Root 89 : 2.886810071921366 Change is -0.000000000000018 Root 90 : 2.904806144428372 Change is -0.000000000000039 Root 91 : 2.929073235528955 Change is -0.000000000000018 Root 92 : 2.931470163989560 Change is -0.000000000000082 Root 93 : 2.956448016155990 Change is -0.000000000000028 Root 94 : 3.024972043183123 Change is 0.000000000000000 Root 95 : 3.035685483183433 Change is -0.000000000015887 Root 96 : 3.068671650845386 Change is -0.000000000094336 Root 97 : 3.078036764960343 Change is -0.000000000000932 Root 98 : 3.079241474563425 Change is -0.000000000005657 Root 99 : 3.102491926754446 Change is -0.000000000000419 Root 100 : 3.106330918321956 Change is -0.000000000006255 Iteration 18 Dimension 690 NMult 2290 Root 1 not converged, maximum delta is 0.000001000143249 Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 not converged, maximum delta is 0.000001000148417 Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001281378189 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001003883451 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426686 Change is 0.000000000000023 Root 2 : 0.804514287895481 Change is -0.000000000000011 Root 3 : 0.813733037366683 Change is -0.000000000000028 Root 4 : 0.856902388813744 Change is 0.000000000000079 Root 5 : 0.950151554451606 Change is 0.000000000000000 Root 6 : 0.950611864268917 Change is -0.000000000000035 Root 7 : 1.048594904232594 Change is 0.000000000000041 Root 8 : 1.081204222038182 Change is -0.000000000000020 Root 9 : 1.097368973390251 Change is 0.000000000000039 Root 10 : 1.120895765239296 Change is 0.000000000000006 Root 11 : 1.121629627838729 Change is 0.000000000000018 Root 12 : 1.146902084197140 Change is 0.000000000000023 Root 13 : 1.150348162173370 Change is 0.000000000000046 Root 14 : 1.168645382602149 Change is 0.000000000000038 Root 15 : 1.170020416647544 Change is -0.000000000000009 Root 16 : 1.178375900485069 Change is 0.000000000000034 Root 17 : 1.200957414185776 Change is 0.000000000000029 Root 18 : 1.205936779192368 Change is 0.000000000000041 Root 19 : 1.215492342371852 Change is 0.000000000000034 Root 20 : 1.228276847761624 Change is 0.000000000000054 Root 21 : 1.240925510211585 Change is 0.000000000000051 Root 22 : 1.270478079420461 Change is 0.000000000000094 Root 23 : 1.430470303387194 Change is 0.000000000000041 Root 24 : 1.543604264375456 Change is 0.000000000000017 Root 25 : 1.559307264033296 Change is 0.000000000000042 Root 26 : 1.574284344925265 Change is -0.000000000000004 Root 27 : 1.579565997819138 Change is 0.000000000000037 Root 28 : 1.700153678324331 Change is 0.000000000000005 Root 29 : 1.703378831307061 Change is 0.000000000000034 Root 30 : 1.707141421971041 Change is 0.000000000000013 Root 31 : 1.712118156547763 Change is -0.000000000000048 Root 32 : 1.786170883337726 Change is 0.000000000000031 Root 33 : 1.789733565564432 Change is 0.000000000000037 Root 34 : 1.793360891092216 Change is 0.000000000000019 Root 35 : 1.804774824167397 Change is 0.000000000000032 Root 36 : 1.835793190661827 Change is 0.000000000000035 Root 37 : 1.884987984157677 Change is 0.000000000000069 Root 38 : 1.934757864779410 Change is 0.000000000000053 Root 39 : 1.955601998332160 Change is 0.000000000000039 Root 40 : 2.042439795180793 Change is 0.000000000000008 Root 41 : 2.060041777617573 Change is 0.000000000000042 Root 42 : 2.081612916133802 Change is 0.000000000000016 Root 43 : 2.083849575760215 Change is 0.000000000000013 Root 44 : 2.138655593579921 Change is -0.000000000000004 Root 45 : 2.155435116894094 Change is 0.000000000000069 Root 46 : 2.172893666138393 Change is 0.000000000000018 Root 47 : 2.201316015634745 Change is 0.000000000000027 Root 48 : 2.207518539693916 Change is 0.000000000000029 Root 49 : 2.212117325728447 Change is 0.000000000000009 Root 50 : 2.258938708023122 Change is 0.000000000000055 Root 51 : 2.318085013445527 Change is 0.000000000000010 Root 52 : 2.320008265436392 Change is 0.000000000000042 Root 53 : 2.323855515915624 Change is 0.000000000000011 Root 54 : 2.405684846102439 Change is 0.000000000000056 Root 55 : 2.408751588971410 Change is 0.000000000000041 Root 56 : 2.410737112694807 Change is 0.000000000000037 Root 57 : 2.457087974117822 Change is 0.000000000000041 Root 58 : 2.468624831966123 Change is -0.000000000000014 Root 59 : 2.491858572278292 Change is -0.000000000000002 Root 60 : 2.509678163610858 Change is 0.000000000000049 Root 61 : 2.510038102827107 Change is -0.000000000000005 Root 62 : 2.511623349424677 Change is -0.000000000000008 Root 63 : 2.538829716402502 Change is 0.000000000000022 Root 64 : 2.542443532343822 Change is 0.000000000000014 Root 65 : 2.559970107586165 Change is 0.000000000000035 Root 66 : 2.571019701967045 Change is 0.000000000000009 Root 67 : 2.585960532354473 Change is -0.000000000000015 Root 68 : 2.588519786926612 Change is -0.000000000000003 Root 69 : 2.588988892929158 Change is 0.000000000000086 Root 70 : 2.591954826454623 Change is -0.000000000000007 Root 71 : 2.635144300967325 Change is 0.000000000000028 Root 72 : 2.645798769456106 Change is -0.000000000000015 Root 73 : 2.675734434783759 Change is 0.000000000000037 Root 74 : 2.677528772880598 Change is 0.000000000000038 Root 75 : 2.695871457292631 Change is -0.000000000000003 Root 76 : 2.717609189822255 Change is -0.000000000000003 Root 77 : 2.717986285473537 Change is 0.000000000000016 Root 78 : 2.735710339592255 Change is 0.000000000000026 Root 79 : 2.769905962069739 Change is 0.000000000000012 Root 80 : 2.771864001839443 Change is 0.000000000000008 Root 81 : 2.772647691184229 Change is 0.000000000000072 Root 82 : 2.787916245549311 Change is -0.000000000000019 Root 83 : 2.789479967986279 Change is 0.000000000000002 Root 84 : 2.820841600753720 Change is -0.000000000000012 Root 85 : 2.823763756356671 Change is 0.000000000000012 Root 86 : 2.831159059057814 Change is 0.000000000000030 Root 87 : 2.847904427116717 Change is -0.000000000000010 Root 88 : 2.881442609182726 Change is 0.000000000000005 Root 89 : 2.886810071921374 Change is 0.000000000000009 Root 90 : 2.904806144428351 Change is -0.000000000000022 Root 91 : 2.929073235528932 Change is -0.000000000000023 Root 92 : 2.931470163989528 Change is -0.000000000000032 Root 93 : 2.956448016155933 Change is -0.000000000000057 Root 94 : 3.024972043183103 Change is -0.000000000000020 Root 95 : 3.035685483175449 Change is -0.000000000007984 Root 96 : 3.068671650793673 Change is -0.000000000051713 Root 97 : 3.078036764959920 Change is -0.000000000000423 Root 98 : 3.079241474560559 Change is -0.000000000002866 Root 99 : 3.102491926754324 Change is -0.000000000000122 Root 100 : 3.106330918316935 Change is -0.000000000005021 Iteration 19 Dimension 692 NMult 2292 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 not converged, maximum delta is 0.000001008705800 Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001003884348 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426640 Change is -0.000000000000046 Root 2 : 0.804514287895475 Change is -0.000000000000006 Root 3 : 0.813733037366657 Change is -0.000000000000026 Root 4 : 0.856902388813662 Change is -0.000000000000082 Root 5 : 0.950151554451617 Change is 0.000000000000010 Root 6 : 0.950611864268912 Change is -0.000000000000004 Root 7 : 1.048594904232562 Change is -0.000000000000033 Root 8 : 1.081204222038162 Change is -0.000000000000020 Root 9 : 1.097368973390194 Change is -0.000000000000057 Root 10 : 1.120895765239239 Change is -0.000000000000057 Root 11 : 1.121629627838698 Change is -0.000000000000030 Root 12 : 1.146902084197081 Change is -0.000000000000059 Root 13 : 1.150348162173323 Change is -0.000000000000047 Root 14 : 1.168645382602134 Change is -0.000000000000015 Root 15 : 1.170020416647518 Change is -0.000000000000025 Root 16 : 1.178375900485004 Change is -0.000000000000065 Root 17 : 1.200957414185711 Change is -0.000000000000065 Root 18 : 1.205936779192300 Change is -0.000000000000068 Root 19 : 1.215492342371802 Change is -0.000000000000050 Root 20 : 1.228276847761582 Change is -0.000000000000042 Root 21 : 1.240925510211496 Change is -0.000000000000089 Root 22 : 1.270478079420407 Change is -0.000000000000053 Root 23 : 1.430470303387090 Change is -0.000000000000104 Root 24 : 1.543604264375388 Change is -0.000000000000067 Root 25 : 1.559307264033214 Change is -0.000000000000082 Root 26 : 1.574284344925303 Change is 0.000000000000038 Root 27 : 1.579565997819078 Change is -0.000000000000060 Root 28 : 1.700153678324326 Change is -0.000000000000005 Root 29 : 1.703378831307008 Change is -0.000000000000052 Root 30 : 1.707141421971067 Change is 0.000000000000026 Root 31 : 1.712118156547799 Change is 0.000000000000035 Root 32 : 1.786170883337675 Change is -0.000000000000051 Root 33 : 1.789733565564377 Change is -0.000000000000055 Root 34 : 1.793360891092143 Change is -0.000000000000073 Root 35 : 1.804774824167318 Change is -0.000000000000079 Root 36 : 1.835793190661801 Change is -0.000000000000025 Root 37 : 1.884987984157631 Change is -0.000000000000045 Root 38 : 1.934757864779340 Change is -0.000000000000070 Root 39 : 1.955601998332158 Change is -0.000000000000002 Root 40 : 2.042439795180782 Change is -0.000000000000011 Root 41 : 2.060041777617539 Change is -0.000000000000033 Root 42 : 2.081612916133761 Change is -0.000000000000041 Root 43 : 2.083849575760179 Change is -0.000000000000036 Root 44 : 2.138655593579875 Change is -0.000000000000046 Root 45 : 2.155435116894029 Change is -0.000000000000065 Root 46 : 2.172893666138332 Change is -0.000000000000061 Root 47 : 2.201316015634691 Change is -0.000000000000055 Root 48 : 2.207518539693816 Change is -0.000000000000100 Root 49 : 2.212117325728375 Change is -0.000000000000071 Root 50 : 2.258938708023049 Change is -0.000000000000073 Root 51 : 2.318085013445485 Change is -0.000000000000042 Root 52 : 2.320008265436289 Change is -0.000000000000103 Root 53 : 2.323855515915573 Change is -0.000000000000051 Root 54 : 2.405684846102354 Change is -0.000000000000085 Root 55 : 2.408751588971332 Change is -0.000000000000078 Root 56 : 2.410737112694720 Change is -0.000000000000086 Root 57 : 2.457087974117745 Change is -0.000000000000077 Root 58 : 2.468624831966070 Change is -0.000000000000053 Root 59 : 2.491858572278289 Change is -0.000000000000004 Root 60 : 2.509678163610863 Change is 0.000000000000005 Root 61 : 2.510038102827059 Change is -0.000000000000048 Root 62 : 2.511623349424613 Change is -0.000000000000063 Root 63 : 2.538829716402481 Change is -0.000000000000022 Root 64 : 2.542443532343809 Change is -0.000000000000013 Root 65 : 2.559970107586110 Change is -0.000000000000055 Root 66 : 2.571019701967018 Change is -0.000000000000027 Root 67 : 2.585960532354453 Change is -0.000000000000021 Root 68 : 2.588519786926572 Change is -0.000000000000039 Root 69 : 2.588988892929101 Change is -0.000000000000057 Root 70 : 2.591954826454598 Change is -0.000000000000025 Root 71 : 2.635144300967292 Change is -0.000000000000033 Root 72 : 2.645798769456078 Change is -0.000000000000028 Root 73 : 2.675734434783745 Change is -0.000000000000014 Root 74 : 2.677528772880547 Change is -0.000000000000051 Root 75 : 2.695871457292592 Change is -0.000000000000039 Root 76 : 2.717609189822198 Change is -0.000000000000056 Root 77 : 2.717986285473505 Change is -0.000000000000032 Root 78 : 2.735710339592215 Change is -0.000000000000039 Root 79 : 2.769905962069723 Change is -0.000000000000016 Root 80 : 2.771864001839367 Change is -0.000000000000076 Root 81 : 2.772647691184227 Change is -0.000000000000003 Root 82 : 2.787916245549324 Change is 0.000000000000013 Root 83 : 2.789479967986227 Change is -0.000000000000052 Root 84 : 2.820841600753663 Change is -0.000000000000057 Root 85 : 2.823763756356607 Change is -0.000000000000064 Root 86 : 2.831159059057768 Change is -0.000000000000046 Root 87 : 2.847904427116687 Change is -0.000000000000030 Root 88 : 2.881442609182677 Change is -0.000000000000049 Root 89 : 2.886810071921311 Change is -0.000000000000063 Root 90 : 2.904806144428308 Change is -0.000000000000042 Root 91 : 2.929073235528886 Change is -0.000000000000046 Root 92 : 2.931470163989505 Change is -0.000000000000023 Root 93 : 2.956448016155893 Change is -0.000000000000040 Root 94 : 3.024972043183122 Change is 0.000000000000019 Root 95 : 3.035685483171947 Change is -0.000000000003503 Root 96 : 3.068671650769133 Change is -0.000000000024540 Root 97 : 3.078036764959875 Change is -0.000000000000045 Root 98 : 3.079241474560466 Change is -0.000000000000093 Root 99 : 3.102491926754236 Change is -0.000000000000087 Root 100 : 3.106330918313100 Change is -0.000000000003834 Iteration 20 Dimension 694 NMult 2294 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.000001000112031 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 not converged, maximum delta is 0.000001000048124 Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001000713655 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426650 Change is 0.000000000000010 Root 2 : 0.804514287895433 Change is -0.000000000000041 Root 3 : 0.813733037366620 Change is -0.000000000000037 Root 4 : 0.856902388813596 Change is -0.000000000000065 Root 5 : 0.950151554451620 Change is 0.000000000000003 Root 6 : 0.950611864268935 Change is 0.000000000000023 Root 7 : 1.048594904232670 Change is 0.000000000000108 Root 8 : 1.081204222038247 Change is 0.000000000000085 Root 9 : 1.097368973390230 Change is 0.000000000000036 Root 10 : 1.120895765239280 Change is 0.000000000000041 Root 11 : 1.121629627838740 Change is 0.000000000000042 Root 12 : 1.146902084197138 Change is 0.000000000000056 Root 13 : 1.150348162173340 Change is 0.000000000000017 Root 14 : 1.168645382602122 Change is -0.000000000000012 Root 15 : 1.170020416647544 Change is 0.000000000000025 Root 16 : 1.178375900485070 Change is 0.000000000000066 Root 17 : 1.200957414185759 Change is 0.000000000000048 Root 18 : 1.205936779192374 Change is 0.000000000000074 Root 19 : 1.215492342371824 Change is 0.000000000000022 Root 20 : 1.228276847761606 Change is 0.000000000000024 Root 21 : 1.240925510211558 Change is 0.000000000000062 Root 22 : 1.270478079420469 Change is 0.000000000000062 Root 23 : 1.430470303387192 Change is 0.000000000000102 Root 24 : 1.543604264375454 Change is 0.000000000000065 Root 25 : 1.559307264033224 Change is 0.000000000000010 Root 26 : 1.574284344925308 Change is 0.000000000000005 Root 27 : 1.579565997819111 Change is 0.000000000000033 Root 28 : 1.700153678324357 Change is 0.000000000000031 Root 29 : 1.703378831307037 Change is 0.000000000000029 Root 30 : 1.707141421971064 Change is -0.000000000000003 Root 31 : 1.712118156547805 Change is 0.000000000000007 Root 32 : 1.786170883337741 Change is 0.000000000000066 Root 33 : 1.789733565564388 Change is 0.000000000000011 Root 34 : 1.793360891092220 Change is 0.000000000000078 Root 35 : 1.804774824167385 Change is 0.000000000000067 Root 36 : 1.835793190661865 Change is 0.000000000000064 Root 37 : 1.884987984157691 Change is 0.000000000000059 Root 38 : 1.934757864779407 Change is 0.000000000000067 Root 39 : 1.955601998332157 Change is -0.000000000000001 Root 40 : 2.042439795180810 Change is 0.000000000000029 Root 41 : 2.060041777617505 Change is -0.000000000000034 Root 42 : 2.081612916133782 Change is 0.000000000000021 Root 43 : 2.083849575760196 Change is 0.000000000000016 Root 44 : 2.138655593579927 Change is 0.000000000000052 Root 45 : 2.155435116894032 Change is 0.000000000000002 Root 46 : 2.172893666138383 Change is 0.000000000000051 Root 47 : 2.201316015634704 Change is 0.000000000000014 Root 48 : 2.207518539693845 Change is 0.000000000000029 Root 49 : 2.212117325728396 Change is 0.000000000000021 Root 50 : 2.258938708023090 Change is 0.000000000000041 Root 51 : 2.318085013445542 Change is 0.000000000000057 Root 52 : 2.320008265436376 Change is 0.000000000000086 Root 53 : 2.323855515915605 Change is 0.000000000000032 Root 54 : 2.405684846102412 Change is 0.000000000000057 Root 55 : 2.408751588971373 Change is 0.000000000000041 Root 56 : 2.410737112694768 Change is 0.000000000000048 Root 57 : 2.457087974117815 Change is 0.000000000000070 Root 58 : 2.468624831966108 Change is 0.000000000000038 Root 59 : 2.491858572278334 Change is 0.000000000000045 Root 60 : 2.509678163610809 Change is -0.000000000000054 Root 61 : 2.510038102827099 Change is 0.000000000000040 Root 62 : 2.511623349424678 Change is 0.000000000000064 Root 63 : 2.538829716402520 Change is 0.000000000000039 Root 64 : 2.542443532343822 Change is 0.000000000000014 Root 65 : 2.559970107586104 Change is -0.000000000000006 Root 66 : 2.571019701967050 Change is 0.000000000000032 Root 67 : 2.585960532354502 Change is 0.000000000000050 Root 68 : 2.588519786926636 Change is 0.000000000000064 Root 69 : 2.588988892929127 Change is 0.000000000000026 Root 70 : 2.591954826454655 Change is 0.000000000000057 Root 71 : 2.635144300967325 Change is 0.000000000000033 Root 72 : 2.645798769456112 Change is 0.000000000000034 Root 73 : 2.675734434783732 Change is -0.000000000000013 Root 74 : 2.677528772880570 Change is 0.000000000000024 Root 75 : 2.695871457292599 Change is 0.000000000000008 Root 76 : 2.717609189822244 Change is 0.000000000000046 Root 77 : 2.717986285473522 Change is 0.000000000000017 Root 78 : 2.735710339592263 Change is 0.000000000000048 Root 79 : 2.769905962069724 Change is 0.000000000000001 Root 80 : 2.771864001839455 Change is 0.000000000000088 Root 81 : 2.772647691184231 Change is 0.000000000000004 Root 82 : 2.787916245549368 Change is 0.000000000000043 Root 83 : 2.789479967986289 Change is 0.000000000000062 Root 84 : 2.820841600753693 Change is 0.000000000000030 Root 85 : 2.823763756356660 Change is 0.000000000000053 Root 86 : 2.831159059057800 Change is 0.000000000000032 Root 87 : 2.847904427116701 Change is 0.000000000000014 Root 88 : 2.881442609182703 Change is 0.000000000000026 Root 89 : 2.886810071921374 Change is 0.000000000000062 Root 90 : 2.904806144428340 Change is 0.000000000000032 Root 91 : 2.929073235528821 Change is -0.000000000000065 Root 92 : 2.931470163989512 Change is 0.000000000000007 Root 93 : 2.956448016155935 Change is 0.000000000000042 Root 94 : 3.024972043183122 Change is 0.000000000000001 Root 95 : 3.035685483170818 Change is -0.000000000001129 Root 96 : 3.068671650760172 Change is -0.000000000008960 Root 97 : 3.078036764959973 Change is 0.000000000000097 Root 98 : 3.079241474560564 Change is 0.000000000000098 Root 99 : 3.102491926754281 Change is 0.000000000000045 Root 100 : 3.106330918310487 Change is -0.000000000002614 Iteration 21 Dimension 695 NMult 2295 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 not converged, maximum delta is 0.000001000388874 Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001000036331 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426719 Change is 0.000000000000069 Root 2 : 0.804514287895534 Change is 0.000000000000101 Root 3 : 0.813733037366724 Change is 0.000000000000104 Root 4 : 0.856902388813697 Change is 0.000000000000100 Root 5 : 0.950151554451662 Change is 0.000000000000042 Root 6 : 0.950611864269031 Change is 0.000000000000096 Root 7 : 1.048594904232657 Change is -0.000000000000013 Root 8 : 1.081204222038260 Change is 0.000000000000013 Root 9 : 1.097368973390270 Change is 0.000000000000041 Root 10 : 1.120895765239291 Change is 0.000000000000011 Root 11 : 1.121629627838729 Change is -0.000000000000011 Root 12 : 1.146902084197152 Change is 0.000000000000014 Root 13 : 1.150348162173374 Change is 0.000000000000034 Root 14 : 1.168645382602115 Change is -0.000000000000007 Root 15 : 1.170020416647597 Change is 0.000000000000053 Root 16 : 1.178375900485074 Change is 0.000000000000005 Root 17 : 1.200957414185748 Change is -0.000000000000011 Root 18 : 1.205936779192351 Change is -0.000000000000023 Root 19 : 1.215492342371843 Change is 0.000000000000019 Root 20 : 1.228276847761628 Change is 0.000000000000023 Root 21 : 1.240925510211538 Change is -0.000000000000020 Root 22 : 1.270478079420426 Change is -0.000000000000043 Root 23 : 1.430470303387225 Change is 0.000000000000033 Root 24 : 1.543604264375516 Change is 0.000000000000062 Root 25 : 1.559307264033289 Change is 0.000000000000065 Root 26 : 1.574284344925286 Change is -0.000000000000022 Root 27 : 1.579565997819152 Change is 0.000000000000040 Root 28 : 1.700153678324380 Change is 0.000000000000022 Root 29 : 1.703378831307048 Change is 0.000000000000011 Root 30 : 1.707141421971067 Change is 0.000000000000003 Root 31 : 1.712118156547800 Change is -0.000000000000005 Root 32 : 1.786170883337707 Change is -0.000000000000034 Root 33 : 1.789733565564450 Change is 0.000000000000062 Root 34 : 1.793360891092201 Change is -0.000000000000019 Root 35 : 1.804774824167397 Change is 0.000000000000012 Root 36 : 1.835793190661881 Change is 0.000000000000015 Root 37 : 1.884987984157683 Change is -0.000000000000008 Root 38 : 1.934757864779421 Change is 0.000000000000014 Root 39 : 1.955601998332177 Change is 0.000000000000019 Root 40 : 2.042439795180801 Change is -0.000000000000010 Root 41 : 2.060041777617629 Change is 0.000000000000123 Root 42 : 2.081612916133809 Change is 0.000000000000027 Root 43 : 2.083849575760213 Change is 0.000000000000017 Root 44 : 2.138655593579921 Change is -0.000000000000005 Root 45 : 2.155435116894092 Change is 0.000000000000061 Root 46 : 2.172893666138389 Change is 0.000000000000006 Root 47 : 2.201316015634733 Change is 0.000000000000028 Root 48 : 2.207518539693961 Change is 0.000000000000116 Root 49 : 2.212117325728450 Change is 0.000000000000053 Root 50 : 2.258938708023119 Change is 0.000000000000029 Root 51 : 2.318085013445542 Change is 0.000000000000000 Root 52 : 2.320008265436359 Change is -0.000000000000016 Root 53 : 2.323855515915653 Change is 0.000000000000048 Root 54 : 2.405684846102431 Change is 0.000000000000019 Root 55 : 2.408751588971370 Change is -0.000000000000003 Root 56 : 2.410737112694766 Change is -0.000000000000002 Root 57 : 2.457087974117839 Change is 0.000000000000024 Root 58 : 2.468624831966130 Change is 0.000000000000022 Root 59 : 2.491858572278316 Change is -0.000000000000018 Root 60 : 2.509678163610876 Change is 0.000000000000067 Root 61 : 2.510038102827095 Change is -0.000000000000003 Root 62 : 2.511623349424714 Change is 0.000000000000036 Root 63 : 2.538829716402527 Change is 0.000000000000008 Root 64 : 2.542443532343829 Change is 0.000000000000007 Root 65 : 2.559970107586163 Change is 0.000000000000058 Root 66 : 2.571019701967081 Change is 0.000000000000031 Root 67 : 2.585960532354539 Change is 0.000000000000036 Root 68 : 2.588519786926637 Change is 0.000000000000000 Root 69 : 2.588988892929148 Change is 0.000000000000020 Root 70 : 2.591954826454641 Change is -0.000000000000015 Root 71 : 2.635144300967350 Change is 0.000000000000025 Root 72 : 2.645798769456129 Change is 0.000000000000017 Root 73 : 2.675734434783777 Change is 0.000000000000045 Root 74 : 2.677528772880578 Change is 0.000000000000007 Root 75 : 2.695871457292631 Change is 0.000000000000031 Root 76 : 2.717609189822297 Change is 0.000000000000053 Root 77 : 2.717986285473556 Change is 0.000000000000034 Root 78 : 2.735710339592291 Change is 0.000000000000028 Root 79 : 2.769905962069730 Change is 0.000000000000006 Root 80 : 2.771864001839467 Change is 0.000000000000012 Root 81 : 2.772647691184256 Change is 0.000000000000025 Root 82 : 2.787916245549354 Change is -0.000000000000014 Root 83 : 2.789479967986294 Change is 0.000000000000006 Root 84 : 2.820841600753725 Change is 0.000000000000032 Root 85 : 2.823763756356655 Change is -0.000000000000005 Root 86 : 2.831159059057823 Change is 0.000000000000022 Root 87 : 2.847904427116738 Change is 0.000000000000037 Root 88 : 2.881442609182725 Change is 0.000000000000022 Root 89 : 2.886810071921377 Change is 0.000000000000003 Root 90 : 2.904806144428376 Change is 0.000000000000035 Root 91 : 2.929073235528788 Change is -0.000000000000034 Root 92 : 2.931470163989517 Change is 0.000000000000005 Root 93 : 2.956448016155956 Change is 0.000000000000021 Root 94 : 3.024972043183172 Change is 0.000000000000049 Root 95 : 3.035685483170821 Change is 0.000000000000003 Root 96 : 3.068671650760193 Change is 0.000000000000022 Root 97 : 3.078036764959968 Change is -0.000000000000004 Root 98 : 3.079241474560535 Change is -0.000000000000029 Root 99 : 3.102491926754301 Change is 0.000000000000020 Root 100 : 3.106330918308495 Change is -0.000000000001992 Iteration 22 Dimension 696 NMult 2296 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 not converged, maximum delta is 0.000001003408430 Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426757 Change is 0.000000000000038 Root 2 : 0.804514287895555 Change is 0.000000000000021 Root 3 : 0.813733037366669 Change is -0.000000000000055 Root 4 : 0.856902388813652 Change is -0.000000000000045 Root 5 : 0.950151554451613 Change is -0.000000000000049 Root 6 : 0.950611864268922 Change is -0.000000000000109 Root 7 : 1.048594904232603 Change is -0.000000000000054 Root 8 : 1.081204222038275 Change is 0.000000000000015 Root 9 : 1.097368973390287 Change is 0.000000000000016 Root 10 : 1.120895765239311 Change is 0.000000000000020 Root 11 : 1.121629627838779 Change is 0.000000000000050 Root 12 : 1.146902084197140 Change is -0.000000000000012 Root 13 : 1.150348162173360 Change is -0.000000000000014 Root 14 : 1.168645382602095 Change is -0.000000000000020 Root 15 : 1.170020416647526 Change is -0.000000000000070 Root 16 : 1.178375900485048 Change is -0.000000000000026 Root 17 : 1.200957414185715 Change is -0.000000000000033 Root 18 : 1.205936779192313 Change is -0.000000000000038 Root 19 : 1.215492342371793 Change is -0.000000000000050 Root 20 : 1.228276847761600 Change is -0.000000000000028 Root 21 : 1.240925510211533 Change is -0.000000000000005 Root 22 : 1.270478079420468 Change is 0.000000000000042 Root 23 : 1.430470303387112 Change is -0.000000000000113 Root 24 : 1.543604264375425 Change is -0.000000000000091 Root 25 : 1.559307264033208 Change is -0.000000000000081 Root 26 : 1.574284344925294 Change is 0.000000000000008 Root 27 : 1.579565997819091 Change is -0.000000000000060 Root 28 : 1.700153678324351 Change is -0.000000000000028 Root 29 : 1.703378831307004 Change is -0.000000000000045 Root 30 : 1.707141421971037 Change is -0.000000000000030 Root 31 : 1.712118156547793 Change is -0.000000000000007 Root 32 : 1.786170883337701 Change is -0.000000000000006 Root 33 : 1.789733565564413 Change is -0.000000000000037 Root 34 : 1.793360891092195 Change is -0.000000000000006 Root 35 : 1.804774824167350 Change is -0.000000000000046 Root 36 : 1.835793190661800 Change is -0.000000000000080 Root 37 : 1.884987984157606 Change is -0.000000000000077 Root 38 : 1.934757864779386 Change is -0.000000000000035 Root 39 : 1.955601998332104 Change is -0.000000000000073 Root 40 : 2.042439795180802 Change is 0.000000000000001 Root 41 : 2.060041777617512 Change is -0.000000000000117 Root 42 : 2.081612916133777 Change is -0.000000000000032 Root 43 : 2.083849575760190 Change is -0.000000000000023 Root 44 : 2.138655593579903 Change is -0.000000000000018 Root 45 : 2.155435116894012 Change is -0.000000000000081 Root 46 : 2.172893666138353 Change is -0.000000000000037 Root 47 : 2.201316015634703 Change is -0.000000000000030 Root 48 : 2.207518539693850 Change is -0.000000000000111 Root 49 : 2.212117325728420 Change is -0.000000000000029 Root 50 : 2.258938708023066 Change is -0.000000000000054 Root 51 : 2.318085013445490 Change is -0.000000000000052 Root 52 : 2.320008265436347 Change is -0.000000000000012 Root 53 : 2.323855515915603 Change is -0.000000000000050 Root 54 : 2.405684846102399 Change is -0.000000000000031 Root 55 : 2.408751588971360 Change is -0.000000000000010 Root 56 : 2.410737112694747 Change is -0.000000000000019 Root 57 : 2.457087974117788 Change is -0.000000000000051 Root 58 : 2.468624831966101 Change is -0.000000000000029 Root 59 : 2.491858572278274 Change is -0.000000000000042 Root 60 : 2.509678163610856 Change is -0.000000000000020 Root 61 : 2.510038102827060 Change is -0.000000000000035 Root 62 : 2.511623349424671 Change is -0.000000000000043 Root 63 : 2.538829716402485 Change is -0.000000000000043 Root 64 : 2.542443532343802 Change is -0.000000000000028 Root 65 : 2.559970107586164 Change is 0.000000000000002 Root 66 : 2.571019701967021 Change is -0.000000000000060 Root 67 : 2.585960532354489 Change is -0.000000000000050 Root 68 : 2.588519786926601 Change is -0.000000000000036 Root 69 : 2.588988892929087 Change is -0.000000000000060 Root 70 : 2.591954826454661 Change is 0.000000000000020 Root 71 : 2.635144300967293 Change is -0.000000000000057 Root 72 : 2.645798769456087 Change is -0.000000000000042 Root 73 : 2.675734434783767 Change is -0.000000000000010 Root 74 : 2.677528772880526 Change is -0.000000000000051 Root 75 : 2.695871457292599 Change is -0.000000000000031 Root 76 : 2.717609189822248 Change is -0.000000000000050 Root 77 : 2.717986285473576 Change is 0.000000000000020 Root 78 : 2.735710339592258 Change is -0.000000000000033 Root 79 : 2.769905962069706 Change is -0.000000000000024 Root 80 : 2.771864001839434 Change is -0.000000000000032 Root 81 : 2.772647691184245 Change is -0.000000000000011 Root 82 : 2.787916245549357 Change is 0.000000000000003 Root 83 : 2.789479967986266 Change is -0.000000000000028 Root 84 : 2.820841600753679 Change is -0.000000000000046 Root 85 : 2.823763756356678 Change is 0.000000000000022 Root 86 : 2.831159059057816 Change is -0.000000000000006 Root 87 : 2.847904427116668 Change is -0.000000000000070 Root 88 : 2.881442609182738 Change is 0.000000000000013 Root 89 : 2.886810071921357 Change is -0.000000000000020 Root 90 : 2.904806144428343 Change is -0.000000000000033 Root 91 : 2.929073235528606 Change is -0.000000000000182 Root 92 : 2.931470163989542 Change is 0.000000000000025 Root 93 : 2.956448016155916 Change is -0.000000000000040 Root 94 : 3.024972043183120 Change is -0.000000000000052 Root 95 : 3.035685483170815 Change is -0.000000000000005 Root 96 : 3.068671650760140 Change is -0.000000000000054 Root 97 : 3.078036764959907 Change is -0.000000000000062 Root 98 : 3.079241474560539 Change is 0.000000000000003 Root 99 : 3.102491926754259 Change is -0.000000000000041 Root 100 : 3.106330918306883 Change is -0.000000000001612 Iteration 23 Dimension 697 NMult 2297 Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.799144770426640 Change is -0.000000000000117 Root 2 : 0.804514287895498 Change is -0.000000000000057 Root 3 : 0.813733037366682 Change is 0.000000000000013 Root 4 : 0.856902388813691 Change is 0.000000000000039 Root 5 : 0.950151554451591 Change is -0.000000000000022 Root 6 : 0.950611864268852 Change is -0.000000000000070 Root 7 : 1.048594904232571 Change is -0.000000000000033 Root 8 : 1.081204222038195 Change is -0.000000000000079 Root 9 : 1.097368973390241 Change is -0.000000000000046 Root 10 : 1.120895765239303 Change is -0.000000000000008 Root 11 : 1.121629627838740 Change is -0.000000000000039 Root 12 : 1.146902084197162 Change is 0.000000000000022 Root 13 : 1.150348162173339 Change is -0.000000000000021 Root 14 : 1.168645382602055 Change is -0.000000000000040 Root 15 : 1.170020416647521 Change is -0.000000000000006 Root 16 : 1.178375900485021 Change is -0.000000000000027 Root 17 : 1.200957414185744 Change is 0.000000000000029 Root 18 : 1.205936779192361 Change is 0.000000000000047 Root 19 : 1.215492342371860 Change is 0.000000000000066 Root 20 : 1.228276847761615 Change is 0.000000000000015 Root 21 : 1.240925510211542 Change is 0.000000000000009 Root 22 : 1.270478079420418 Change is -0.000000000000050 Root 23 : 1.430470303387238 Change is 0.000000000000126 Root 24 : 1.543604264375456 Change is 0.000000000000032 Root 25 : 1.559307264033228 Change is 0.000000000000020 Root 26 : 1.574284344925319 Change is 0.000000000000026 Root 27 : 1.579565997819100 Change is 0.000000000000009 Root 28 : 1.700153678324323 Change is -0.000000000000028 Root 29 : 1.703378831307023 Change is 0.000000000000019 Root 30 : 1.707141421971041 Change is 0.000000000000004 Root 31 : 1.712118156547798 Change is 0.000000000000005 Root 32 : 1.786170883337708 Change is 0.000000000000008 Root 33 : 1.789733565564355 Change is -0.000000000000058 Root 34 : 1.793360891092197 Change is 0.000000000000002 Root 35 : 1.804774824167371 Change is 0.000000000000021 Root 36 : 1.835793190661825 Change is 0.000000000000025 Root 37 : 1.884987984157570 Change is -0.000000000000036 Root 38 : 1.934757864779355 Change is -0.000000000000031 Root 39 : 1.955601998332124 Change is 0.000000000000020 Root 40 : 2.042439795180768 Change is -0.000000000000033 Root 41 : 2.060041777617530 Change is 0.000000000000018 Root 42 : 2.081612916133769 Change is -0.000000000000008 Root 43 : 2.083849575760229 Change is 0.000000000000040 Root 44 : 2.138655593579874 Change is -0.000000000000029 Root 45 : 2.155435116894039 Change is 0.000000000000028 Root 46 : 2.172893666138362 Change is 0.000000000000010 Root 47 : 2.201316015634679 Change is -0.000000000000024 Root 48 : 2.207518539693848 Change is -0.000000000000003 Root 49 : 2.212117325728405 Change is -0.000000000000015 Root 50 : 2.258938708023077 Change is 0.000000000000012 Root 51 : 2.318085013445496 Change is 0.000000000000006 Root 52 : 2.320008265436357 Change is 0.000000000000010 Root 53 : 2.323855515915611 Change is 0.000000000000008 Root 54 : 2.405684846102375 Change is -0.000000000000024 Root 55 : 2.408751588971346 Change is -0.000000000000015 Root 56 : 2.410737112694726 Change is -0.000000000000022 Root 57 : 2.457087974117776 Change is -0.000000000000012 Root 58 : 2.468624831966065 Change is -0.000000000000036 Root 59 : 2.491858572278274 Change is 0.000000000000000 Root 60 : 2.509678163610806 Change is -0.000000000000049 Root 61 : 2.510038102827040 Change is -0.000000000000020 Root 62 : 2.511623349424643 Change is -0.000000000000028 Root 63 : 2.538829716402494 Change is 0.000000000000009 Root 64 : 2.542443532343790 Change is -0.000000000000012 Root 65 : 2.559970107586139 Change is -0.000000000000026 Root 66 : 2.571019701967032 Change is 0.000000000000011 Root 67 : 2.585960532354485 Change is -0.000000000000004 Root 68 : 2.588519786926610 Change is 0.000000000000009 Root 69 : 2.588988892929095 Change is 0.000000000000008 Root 70 : 2.591954826454614 Change is -0.000000000000048 Root 71 : 2.635144300967283 Change is -0.000000000000009 Root 72 : 2.645798769456085 Change is -0.000000000000002 Root 73 : 2.675734434783707 Change is -0.000000000000060 Root 74 : 2.677528772880502 Change is -0.000000000000025 Root 75 : 2.695871457292600 Change is 0.000000000000001 Root 76 : 2.717609189822210 Change is -0.000000000000037 Root 77 : 2.717986285473530 Change is -0.000000000000046 Root 78 : 2.735710339592242 Change is -0.000000000000017 Root 79 : 2.769905962069711 Change is 0.000000000000005 Root 80 : 2.771864001839425 Change is -0.000000000000009 Root 81 : 2.772647691184224 Change is -0.000000000000021 Root 82 : 2.787916245549330 Change is -0.000000000000027 Root 83 : 2.789479967986257 Change is -0.000000000000009 Root 84 : 2.820841600753669 Change is -0.000000000000010 Root 85 : 2.823763756356610 Change is -0.000000000000068 Root 86 : 2.831159059057781 Change is -0.000000000000035 Root 87 : 2.847904427116684 Change is 0.000000000000017 Root 88 : 2.881442609182677 Change is -0.000000000000062 Root 89 : 2.886810071921352 Change is -0.000000000000005 Root 90 : 2.904806144428327 Change is -0.000000000000016 Root 91 : 2.929073235528503 Change is -0.000000000000103 Root 92 : 2.931470163989493 Change is -0.000000000000048 Root 93 : 2.956448016155923 Change is 0.000000000000007 Root 94 : 3.024972043183091 Change is -0.000000000000029 Root 95 : 3.035685483170791 Change is -0.000000000000024 Root 96 : 3.068671650760134 Change is -0.000000000000006 Root 97 : 3.078036764959900 Change is -0.000000000000006 Root 98 : 3.079241474560519 Change is -0.000000000000020 Root 99 : 3.102491926754302 Change is 0.000000000000043 Root 100 : 3.106330918305808 Change is -0.000000000001075 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 0.0000 0.0015 -0.0010 0.0000 2 -0.0001 0.0011 0.0004 0.0000 3 0.0000 -0.0010 0.0116 0.0000 4 0.0000 -0.0018 0.2430 0.0012 5 0.1487 0.0179 0.0000 0.0005 6 -0.0578 0.0435 0.0004 0.0001 7 0.0005 -0.0002 -0.0007 0.0000 8 0.0002 0.0093 0.0001 0.0000 9 -0.1065 0.0000 -0.0053 0.0003 10 0.0003 0.0008 -0.0220 0.0000 11 -0.0003 0.0000 -0.2507 0.0017 12 0.0000 -0.0067 0.0009 0.0000 13 -0.0034 0.0002 0.0010 0.0000 14 0.0051 -0.0084 0.3103 0.0028 15 0.0008 0.1071 0.0280 0.0004 16 0.0006 -0.0078 -0.0030 0.0000 17 0.0054 -0.2067 0.0001 0.0013 18 0.2564 0.0046 -0.0079 0.0019 19 -0.0108 0.0051 -0.0709 0.0002 20 -0.1941 -0.0014 0.0116 0.0011 21 0.0039 -0.0004 0.2705 0.0022 22 -0.1034 -0.0001 -0.0027 0.0003 23 -0.0014 -0.0003 0.1888 0.0012 24 -0.0008 -0.0974 -0.0002 0.0004 25 0.0009 -0.0068 0.0022 0.0000 26 0.0048 0.0014 0.0006 0.0000 27 0.0631 0.0002 0.0005 0.0002 28 0.0119 -0.0003 0.1023 0.0004 29 -0.0080 0.0005 0.0103 0.0000 30 -0.2548 -0.0009 -0.0046 0.0027 31 0.0197 -0.0003 -0.1356 0.0008 32 0.0089 -0.0007 0.3674 0.0059 33 -0.0766 -0.0012 0.0344 0.0003 34 -0.0024 0.0890 0.0023 0.0003 35 -0.0006 -0.0025 0.0071 0.0000 36 -0.2734 -0.0024 0.0021 0.0034 37 -0.0020 0.0001 -0.1191 0.0007 38 0.0025 -0.3237 -0.0004 0.0050 39 0.0224 0.0090 -0.0006 0.0000 40 -0.0012 0.0005 0.0015 0.0000 41 0.0001 -0.0010 0.0716 0.0003 42 0.0015 -0.0908 -0.0013 0.0004 43 -0.0007 0.0047 0.0008 0.0000 44 -0.2140 -0.0076 -0.0042 0.0024 45 -0.0064 0.1682 -0.0022 0.0015 46 -0.0005 0.0021 0.0452 0.0001 47 0.0041 0.0147 0.0005 0.0000 48 -0.1467 -0.0042 0.0020 0.0012 49 0.0071 -0.1439 0.0015 0.0011 50 -0.0032 0.1700 0.0018 0.0016 51 -0.0003 0.2160 -0.0082 0.0027 52 0.0034 0.0006 0.0133 0.0000 53 -0.0013 -0.0017 0.5927 0.0200 54 -0.0366 0.0835 -0.0008 0.0005 55 0.3744 0.0418 0.0036 0.0084 56 -0.0672 0.1821 -0.0005 0.0022 57 -0.0038 -0.0087 -0.0032 0.0000 58 -0.0054 0.9256 0.0087 0.0518 59 -0.0027 -0.0090 0.3990 0.0097 60 0.0853 -0.0020 0.4055 0.0106 61 0.1045 0.0035 -0.1224 0.0016 62 -0.1646 -0.0043 0.1119 0.0024 63 -0.0034 0.7922 0.0473 0.0392 64 0.0151 0.0869 -0.4437 0.0127 65 -0.3253 -0.0003 -0.0201 0.0067 66 0.0011 0.0477 -0.0065 0.0001 67 0.0496 0.1958 0.2413 0.0063 68 -0.2603 -0.1442 0.0463 0.0058 69 0.1026 -0.7704 0.0013 0.0383 70 -0.0277 -0.8531 0.0442 0.0464 71 0.0037 -0.8431 -0.0032 0.0459 72 0.0945 -0.0227 -0.0015 0.0006 73 0.1549 -0.0144 -0.0034 0.0016 74 -0.0929 -0.0276 -0.0005 0.0006 75 -0.0035 0.7324 0.0032 0.0354 76 0.0441 0.0038 -0.3332 0.0075 77 0.0498 -0.0082 0.2618 0.0047 78 -0.0074 0.5347 0.0050 0.0192 79 -0.0790 -0.0870 -0.1264 0.0020 80 -0.5202 0.0595 0.0218 0.0186 81 -0.0548 -0.4801 0.0296 0.0159 82 -0.0030 0.4127 0.0009 0.0116 83 -0.0052 0.0510 -0.0004 0.0002 84 0.0109 0.0024 -0.0059 0.0000 85 0.5779 0.0090 0.0035 0.0231 86 -0.0318 -0.0010 0.0862 0.0006 87 0.4822 0.0016 0.0005 0.0162 88 0.0011 -0.1726 -0.0140 0.0021 89 -0.0057 0.0017 -0.4888 0.0169 90 -0.0928 -0.0011 -0.0008 0.0006 91 0.0001 0.0028 0.0055 0.0000 92 -0.0019 0.0013 -0.3263 0.0076 93 0.0008 -0.0008 0.1605 0.0019 94 -0.9150 -0.0009 -0.0007 0.0620 95 0.0279 0.1267 0.0005 0.0013 96 0.0074 -0.0768 -0.0030 0.0004 97 -0.0814 0.0012 -0.1043 0.0013 98 -0.1200 -0.0014 0.0783 0.0015 99 -0.0681 0.0000 -0.0075 0.0004 100 -0.0010 -0.0008 -0.0004 0.0000 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0000 -0.0002 0.0002 0.0000 2 -0.0001 -0.0004 -0.0017 0.0001 3 0.0004 0.0007 -0.3197 2.2783 4 -0.0001 0.0002 -0.1427 0.4312 5 -0.3933 -0.0361 -0.0004 2.9786 6 0.1528 -0.0867 0.0002 0.5889 7 -0.0004 -0.0031 0.0000 0.0002 8 -0.0009 0.1375 0.0002 0.3174 9 -0.0072 -0.0009 -0.0010 0.0009 10 -0.0002 -0.0008 0.0004 0.0000 11 0.0027 -0.0001 0.0020 0.0002 12 -0.0001 0.0149 -0.0019 0.0036 13 0.0023 -0.0011 -0.0313 0.0155 14 -0.0055 0.0268 -0.0793 0.1091 15 -0.0002 -0.3056 -0.0055 1.4487 16 -0.0013 0.0161 0.0003 0.0040 17 -0.0045 0.1577 0.0101 0.3775 18 -0.1662 -0.0031 0.0247 0.4249 19 -0.0023 -0.0040 0.3555 1.8864 20 0.3718 0.0016 0.0125 2.0445 21 -0.0110 0.0003 -0.0122 0.0039 22 0.1956 0.0004 0.0001 0.5464 23 0.0000 0.0000 0.1167 0.1727 24 0.0007 0.2060 0.0000 0.4987 25 0.0013 0.0091 0.0008 0.0010 26 -0.0234 0.1651 0.0000 0.3206 27 -0.2920 -0.0136 -0.0002 0.9816 28 0.0023 -0.0006 -0.0083 0.0008 29 -0.0012 0.0006 -0.0005 0.0000 30 0.0077 -0.0001 -0.0020 0.0007 31 -0.0023 -0.0006 -0.0093 0.0010 32 -0.0200 -0.0005 -0.0854 0.0781 33 0.2110 0.0007 -0.0082 0.4520 34 0.0002 0.0420 -0.0005 0.0178 35 -0.0025 -0.0006 -0.0017 0.0001 36 -0.0818 -0.0005 -0.0009 0.0661 37 -0.0015 -0.0006 0.2450 0.5778 38 0.0009 0.2140 0.0011 0.4294 39 0.0800 -0.0047 0.0005 0.0596 40 -0.0001 -0.0003 -0.0029 0.0001 41 0.0003 0.0000 -0.1413 0.1758 42 0.0001 -0.0685 0.0014 0.0409 43 0.0003 0.0046 -0.0022 0.0002 44 0.1629 -0.0084 0.0003 0.2256 45 0.0036 0.2836 0.0049 0.6771 46 0.0001 0.0051 -0.2455 0.5033 47 -0.0007 0.0231 -0.0004 0.0044 48 0.0250 -0.0045 -0.0052 0.0055 49 -0.0003 -0.2305 0.0003 0.4355 50 0.0000 0.1887 0.0012 0.2859 51 -0.0011 0.1303 -0.0024 0.1330 52 -0.0009 -0.0020 0.0035 0.0001 53 -0.0004 0.0034 0.1743 0.2373 54 -0.0010 -0.0474 0.0013 0.0170 55 0.0226 -0.0234 0.0005 0.0080 56 -0.0044 -0.1117 0.0018 0.0941 57 -0.0013 -0.0011 0.0008 0.0000 58 0.0003 -0.0775 0.0017 0.0441 59 -0.0026 0.0005 0.0452 0.0149 60 0.0096 -0.0014 -0.0164 0.0026 61 0.0085 -0.0017 0.0030 0.0006 62 -0.0125 -0.0023 -0.0001 0.0012 63 -0.0006 0.2038 0.0010 0.2969 64 -0.0021 0.0233 0.0324 0.0114 65 0.0984 0.0026 0.0095 0.0693 66 -0.0002 0.0017 0.0044 0.0002 67 -0.0016 0.0153 -0.2561 0.4616 68 -0.0083 -0.0120 -0.0583 0.0253 69 0.0056 -0.0563 0.0017 0.0225 70 -0.0029 -0.0556 -0.0489 0.0385 71 0.0151 -0.0221 0.0034 0.0050 72 -0.5936 -0.0025 0.0031 2.4159 73 -0.1579 0.0029 -0.0036 0.1691 74 0.0835 0.0072 0.0014 0.0476 75 0.0003 -0.2068 -0.0005 0.2878 76 -0.0844 -0.0035 -0.0533 0.0665 77 -0.1009 0.0036 0.0400 0.0787 78 0.0028 -0.3394 -0.0013 0.7638 79 0.0037 -0.0156 0.2936 0.5661 80 0.0287 0.0103 -0.0355 0.0143 81 0.0081 -0.0577 -0.0649 0.0497 82 -0.0003 -0.0624 -0.0032 0.0254 83 0.0016 -0.0092 0.0013 0.0006 84 0.0000 -0.0021 -0.0051 0.0002 85 0.1461 0.0024 0.0120 0.1380 86 -0.0074 -0.0006 0.1888 0.2286 87 -0.2860 -0.0035 0.0016 0.5210 88 0.0021 -0.3483 0.0032 0.7640 89 0.0017 0.0092 0.1440 0.1308 90 -0.0029 0.0025 -0.0035 0.0002 91 0.0000 0.0012 0.0063 0.0003 92 0.0005 0.0003 -0.3101 0.5949 93 -0.0013 -0.0019 0.4123 1.0430 94 0.1701 0.0072 0.0012 0.1739 95 -0.0061 0.2695 0.0017 0.4342 96 0.0028 -0.3576 0.0000 0.7561 97 -0.0485 0.0018 0.0485 0.0278 98 -0.0576 -0.0091 -0.0386 0.0288 99 0.0951 0.0007 0.0014 0.0529 100 -0.0003 0.0016 0.0002 0.0000 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 2.3981 0.0116 0.0015 2 1.6749 0.0082 0.0019 3 -0.0130 -0.0235 -0.0005 4 0.0089 0.1564 0.0000 5 0.0009 0.0046 -0.8178 6 0.0008 -0.0061 -2.1148 7 1.2083 0.0087 -0.0076 8 0.0340 0.0008 0.4461 9 -0.0046 0.0417 -0.0050 10 -0.8707 0.1709 -0.0022 11 0.0647 2.0033 -0.0019 12 -0.3871 0.0343 0.0788 13 0.0124 0.8346 -0.0050 14 0.0107 -1.2951 0.1331 15 0.0515 -0.1239 -1.5747 16 1.2497 0.0191 0.0917 17 -0.0126 -0.0485 1.0238 18 0.0002 -0.0383 -0.0144 19 0.0060 -1.2459 -0.0228 20 0.0056 -0.0472 0.0000 21 0.0002 0.2410 0.0016 22 -0.0041 -0.0165 -0.0034 23 -0.0117 0.7417 -0.0009 24 -0.1083 0.0003 -0.1228 25 1.5632 0.0105 -0.0618 26 0.0426 -0.0042 1.7812 27 0.0008 -0.0042 -0.1406 28 -0.0198 0.0204 -0.0085 29 0.2522 0.0073 0.0087 30 -0.0017 -0.0311 0.0013 31 0.0048 -0.4152 -0.0041 32 -0.0150 0.3249 0.0080 33 0.0046 0.0357 0.0095 34 0.0105 0.0046 -1.5114 35 0.5217 0.0063 0.0375 36 -0.0009 -0.0058 0.0114 37 -0.0074 0.6785 0.0004 38 0.0064 0.0001 -0.0766 39 0.0057 0.0021 0.0017 40 0.0802 0.0380 0.0022 41 -0.0006 1.7859 0.0060 42 -0.0286 -0.0107 0.2406 43 -0.5475 0.0211 -0.0118 44 -0.0018 0.0006 0.0083 45 0.0144 -0.0061 -0.2133 46 -0.0022 0.2553 -0.0045 47 -0.8705 -0.0024 -0.0274 48 -0.0226 0.0107 0.0146 49 -0.0692 -0.0062 0.3705 50 -0.0015 -0.0101 0.6685 51 0.0006 0.0234 0.9505 52 -1.1615 -0.0317 -0.0159 53 0.0289 -1.1774 0.0189 54 -0.6657 -0.0052 -0.1053 55 -0.0008 0.0038 -0.0391 56 0.3047 -0.0094 -0.2094 57 0.7488 -0.0167 0.0175 58 0.0426 0.0096 -1.7845 59 0.0001 1.4508 0.0226 60 -0.2207 0.8064 0.0080 61 -2.1063 -0.2989 -0.0106 62 -1.4879 0.2949 0.0129 63 0.0094 -0.1145 -0.2920 64 0.0072 1.0982 -0.0315 65 0.0333 0.0097 -0.0055 66 -1.2623 -0.0160 0.0018 67 0.0259 0.0754 0.2663 68 0.1609 0.0194 -0.2252 69 0.3993 0.0040 -1.1144 70 -0.4379 0.0194 -1.2238 71 0.0276 -0.0009 0.3691 72 0.0008 -0.0055 0.0100 73 0.2714 0.0121 0.0261 74 0.4936 -0.0042 0.0718 75 0.0206 0.0096 -3.1290 76 0.0021 0.3064 -0.0343 77 0.0069 -0.2238 0.0041 78 0.0142 0.0064 -1.7933 79 0.0109 -1.1725 -0.4065 80 -0.0052 0.1366 0.2792 81 -0.0024 0.2615 -1.9515 82 0.0274 0.0116 1.7561 83 -0.2134 -0.0114 0.2193 84 -0.1634 0.0151 -0.0136 85 0.0023 -0.0332 0.0096 86 -0.0034 -0.6082 0.0039 87 -0.0006 -0.0130 -0.0157 88 -0.0037 -0.0092 0.1170 89 0.0033 -0.2325 -0.0075 90 0.0008 0.0169 0.0036 91 -2.7307 -0.0457 -0.0011 92 -0.0567 1.7701 0.0011 93 0.0032 0.0013 0.0024 94 0.0037 0.0124 0.0044 95 0.0002 -0.0037 0.1988 96 -0.0158 0.0288 0.3777 97 0.0073 1.2107 -0.0027 98 -0.0022 -0.9179 0.0079 99 -0.0078 0.0489 -0.0015 100 -1.8983 0.0000 -0.0045 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0001 0.0000 0.0000 0.8564 2 -0.0001 0.0000 0.0000 -1.2172 3 0.0000 0.0000 0.0002 1.1859 4 0.0000 0.0000 0.0000 0.1601 5 -0.0003 -0.0002 0.0003 -1.1733 6 0.0001 0.0005 -0.0004 1.3979 7 -0.0005 0.0000 0.0000 -2.9651 8 0.0000 0.0001 0.0001 0.9461 9 0.0000 0.0000 0.0000 -0.0094 10 0.0002 -0.0001 0.0000 0.0491 11 0.0002 -0.0003 0.0000 -0.4499 12 0.0000 0.0005 -0.0001 2.1934 13 0.0000 -0.0009 0.0002 -4.0907 14 -0.0001 -0.0347 -0.0106 -248.5558 15 0.0000 0.0379 0.0087 255.3743 16 -0.0016 0.0003 0.0000 -6.8782 17 0.0001 -0.0077 0.0103 14.6734 18 0.0000 0.0001 -0.0004 -1.4753 19 0.0000 0.0050 -0.0081 -16.5020 20 0.0021 -0.0001 0.0000 10.5003 21 0.0000 0.0001 0.0000 0.2915 22 -0.0008 0.0000 0.0000 -4.0654 23 0.0000 0.0000 -0.0001 -0.4046 24 -0.0001 0.0001 0.0000 -0.0497 25 0.0020 0.0001 -0.0001 8.5007 26 -0.0010 -0.0007 0.0001 -6.6464 27 -0.0002 0.0001 0.0000 -0.5469 28 0.0000 0.0000 0.0001 0.0523 29 -0.0003 0.0000 0.0000 -1.1713 30 0.0000 0.0000 0.0000 -0.0489 31 0.0000 0.0002 0.0000 1.0220 32 0.0003 -0.0002 -0.0007 -1.9248 33 0.0010 0.0000 -0.0001 3.2871 34 0.0000 0.0002 0.0007 3.2742 35 -0.0013 0.0000 -0.0001 -4.9606 36 0.0001 0.0000 0.0000 0.2193 37 0.0000 -0.0004 0.0001 -1.0402 38 0.0000 0.0000 -0.0001 -0.2076 39 0.0005 0.0000 0.0000 1.4556 40 0.0000 0.0000 0.0000 -0.0755 41 0.0000 0.0000 -0.0009 -2.5114 42 0.0000 0.0007 0.0003 3.2973 43 -0.0002 0.0001 0.0000 -0.1108 44 -0.0003 0.0000 0.0000 -0.8735 45 0.0001 -0.0017 -0.0011 -8.1654 46 0.0000 0.0013 0.0011 7.1470 47 0.0006 -0.0001 0.0000 1.6145 48 -0.0006 0.0000 -0.0001 -1.9997 49 0.0000 0.0014 0.0001 4.4557 50 0.0000 -0.0019 0.0008 -3.1673 51 0.0000 0.0031 -0.0023 2.0612 52 0.0010 0.0001 -0.0001 2.7824 53 0.0000 -0.0041 0.0033 -2.1087 54 0.0007 0.0002 -0.0001 2.0857 55 0.0000 -0.0001 0.0000 -0.3383 56 -0.0013 0.0011 -0.0004 -1.7711 57 -0.0010 0.0000 0.0000 -2.4181 58 0.0000 -0.0007 -0.0029 -9.5666 59 0.0000 0.0007 0.0010 4.4138 60 -0.0021 -0.0011 -0.0001 -8.6495 61 -0.0180 0.0005 0.0000 -44.7904 62 0.0187 -0.0007 0.0000 45.9274 63 0.0000 -0.0233 -0.0003 -59.7431 64 0.0000 0.0256 -0.0010 61.8998 65 0.0033 0.0000 -0.0001 8.1485 66 0.0002 0.0000 0.0000 0.5754 67 0.0000 0.0012 -0.0682 -166.3881 68 -0.0013 -0.0002 0.0131 28.6479 69 0.0023 -0.0002 -0.0019 0.1970 70 0.0013 -0.0011 0.0599 148.6600 71 0.0004 0.0000 0.0013 4.1361 72 -0.0005 0.0000 0.0000 -1.0569 73 -0.0428 0.0000 -0.0001 -102.8520 74 0.0412 0.0000 0.0001 98.8692 75 0.0000 -0.0020 0.0016 -0.7854 76 -0.0002 -0.0011 0.0018 1.3548 77 -0.0007 -0.0008 0.0002 -3.1654 78 0.0000 -0.0022 0.0023 0.4502 79 0.0000 0.0183 -0.1193 -233.9024 80 -0.0001 0.0014 -0.0099 -20.0272 81 0.0000 -0.0151 0.1267 258.0873 82 0.0000 -0.0007 -0.0057 -14.7020 83 -0.0003 0.0001 0.0003 0.0975 84 0.0000 0.0000 0.0001 0.0953 85 0.0003 -0.0001 0.0001 0.8494 86 0.0000 0.0003 0.0007 2.5307 87 0.0002 0.0000 0.0000 0.4263 88 0.0000 0.0032 0.0004 7.9838 89 0.0000 -0.0021 -0.0011 -7.1257 90 0.0000 0.0000 0.0000 0.0607 91 0.0001 -0.0001 0.0000 0.1363 92 0.0000 0.0005 -0.0003 0.3944 93 0.0000 0.0000 0.0010 2.1094 94 0.0006 0.0001 0.0000 1.5191 95 0.0000 -0.0010 0.0003 -1.3736 96 0.0000 -0.0103 0.0000 -21.6202 97 -0.0004 0.0022 -0.0001 3.5574 98 0.0001 0.0084 -0.0003 17.1102 99 -0.0007 0.0000 0.0000 -1.4683 100 0.0005 0.0000 0.0000 1.0877 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0001 0.0000 0.0000 0.0083 2 -0.0001 0.0000 0.0000 0.0234 3 0.0000 0.0000 0.0000 -0.0039 4 0.0000 -0.0003 0.0000 0.0650 5 0.0001 0.0001 0.0000 -0.0527 6 0.0000 -0.0003 -0.0009 0.2839 7 0.0006 0.0000 0.0000 -0.1490 8 0.0000 0.0000 0.0000 -0.0142 9 0.0005 0.0000 0.0000 -0.1212 10 -0.0002 0.0001 0.0000 0.0089 11 0.0000 -0.0001 0.0005 -0.0965 12 0.0000 -0.0002 0.0001 0.0367 13 0.0000 0.0002 0.0000 -0.0381 14 0.0001 0.0108 0.0413 -12.3059 15 0.0000 -0.0133 -0.0440 13.4977 16 0.0008 -0.0001 -0.0003 -0.0787 17 -0.0001 0.0100 0.0001 -2.3643 18 0.0001 -0.0002 0.0001 0.0009 19 -0.0001 -0.0063 0.0016 1.1209 20 -0.0011 0.0001 0.0000 0.2409 21 0.0000 -0.0001 0.0004 -0.0803 22 0.0004 0.0000 0.0000 -0.1019 23 0.0000 -0.0002 -0.0002 0.0818 24 0.0001 0.0000 0.0000 -0.0204 25 0.0015 -0.0001 -0.0001 -0.2961 26 0.0002 0.0000 0.0011 -0.2966 27 0.0000 0.0000 -0.0001 0.0050 28 -0.0002 0.0000 -0.0009 0.2625 29 -0.0020 0.0000 0.0001 0.4563 30 0.0004 0.0000 0.0000 -0.1081 31 0.0001 0.0001 0.0006 -0.1879 32 -0.0001 -0.0002 0.0029 -0.6008 33 -0.0004 0.0000 0.0003 0.0158 34 0.0000 0.0004 -0.0035 0.7353 35 -0.0003 0.0000 0.0003 0.0172 36 0.0002 0.0000 0.0000 -0.0640 37 0.0000 0.0001 0.0000 -0.0107 38 0.0000 0.0000 0.0000 -0.0062 39 0.0001 0.0000 0.0000 -0.0341 40 -0.0001 0.0000 0.0000 0.0167 41 0.0000 -0.0018 0.0004 0.3222 42 0.0000 0.0010 -0.0003 -0.1460 43 0.0004 0.0001 0.0000 -0.1140 44 0.0004 0.0000 0.0000 -0.0800 45 -0.0001 -0.0010 0.0005 0.1553 46 0.0000 0.0005 -0.0002 -0.0762 47 -0.0036 0.0000 0.0000 0.8620 48 0.0033 0.0000 0.0000 -0.7781 49 -0.0005 0.0009 0.0006 -0.2279 50 0.0000 -0.0017 0.0012 0.1239 51 0.0000 0.0051 -0.0078 0.6400 52 -0.0040 0.0000 -0.0002 0.9873 53 0.0000 0.0020 0.0112 -3.1023 54 0.0244 -0.0004 0.0001 -5.6612 55 -0.0003 0.0002 -0.0001 0.0699 56 -0.0205 -0.0017 0.0001 5.2044 57 -0.0029 0.0001 -0.0001 0.6526 58 -0.0002 0.0089 -0.0156 1.6209 59 0.0000 -0.0130 0.0090 0.9472 60 -0.0188 -0.0016 0.0033 4.0507 61 -0.2201 -0.0010 0.0013 51.8286 62 0.2449 -0.0013 0.0014 -57.7624 63 0.0000 -0.0907 -0.0138 24.6501 64 0.0001 0.0954 0.0140 -25.8160 65 -0.0108 0.0000 0.0001 2.5300 66 -0.0014 -0.0008 0.0000 0.5026 67 0.0013 0.0148 0.0643 -18.9291 68 -0.0419 -0.0028 -0.0104 12.9871 69 0.0410 -0.0031 -0.0015 -8.5842 70 0.0121 -0.0165 -0.0541 13.7775 71 0.0001 0.0008 -0.0012 0.0698 72 0.0001 0.0001 0.0000 -0.0442 73 0.0420 -0.0002 -0.0001 -9.8487 74 -0.0459 0.0001 0.0000 10.7943 75 -0.0001 0.0070 -0.0100 0.7148 76 0.0001 0.0012 0.0114 -2.9840 77 0.0003 0.0018 0.0011 -0.7667 78 -0.0001 0.0034 -0.0090 1.3400 79 -0.0009 0.1020 0.0514 -35.9473 80 0.0027 0.0081 0.0061 -3.9861 81 0.0001 -0.1255 -0.0578 43.1977 82 -0.0001 0.0048 0.0016 -1.4877 83 0.0011 -0.0006 -0.0001 -0.1059 84 -0.0018 0.0000 0.0001 0.3942 85 0.0013 -0.0003 0.0000 -0.2527 86 0.0001 0.0006 0.0003 -0.2542 87 -0.0003 0.0000 0.0000 0.0742 88 0.0000 0.0016 -0.0016 0.0109 89 0.0000 -0.0004 0.0037 -0.7665 90 -0.0001 0.0000 0.0000 0.0230 91 -0.0003 -0.0001 0.0000 0.1125 92 0.0001 0.0022 -0.0004 -0.4640 93 0.0000 0.0000 0.0004 -0.0902 94 -0.0033 0.0000 0.0000 0.7910 95 0.0000 -0.0005 0.0001 0.0830 96 -0.0001 -0.0022 -0.0011 0.8122 97 -0.0006 0.0014 0.0003 -0.2590 98 0.0003 0.0012 0.0006 -0.5017 99 0.0005 0.0000 0.0000 -0.1284 100 0.0019 0.0000 0.0000 -0.4465 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0037 0.0025 4 0.0000 0.0000 -0.0347 0.0231 5 -0.0585 -0.0006 0.0000 0.0394 6 -0.0088 -0.0038 0.0000 0.0084 7 0.0000 0.0000 0.0000 0.0000 8 0.0000 0.0013 0.0000 -0.0009 9 0.0008 0.0000 0.0000 -0.0005 10 0.0000 0.0000 0.0000 0.0000 11 0.0000 0.0000 -0.0005 0.0003 12 0.0000 -0.0001 0.0000 0.0001 13 0.0000 0.0000 0.0000 0.0000 14 0.0000 -0.0002 -0.0246 0.0166 15 0.0000 -0.0327 -0.0002 0.0219 16 0.0000 -0.0001 0.0000 0.0001 17 0.0000 -0.0326 0.0000 0.0218 18 -0.0426 0.0000 -0.0002 0.0286 19 0.0000 0.0000 -0.0252 0.0168 20 -0.0722 0.0000 0.0001 0.0480 21 0.0000 0.0000 -0.0033 0.0022 22 -0.0202 0.0000 0.0000 0.0135 23 0.0000 0.0000 0.0220 -0.0147 24 0.0000 -0.0201 0.0000 0.0134 25 0.0000 -0.0001 0.0000 0.0000 26 -0.0001 0.0002 0.0000 -0.0001 27 -0.0184 0.0000 0.0000 0.0123 28 0.0000 0.0000 -0.0008 0.0005 29 0.0000 0.0000 0.0000 0.0000 30 -0.0020 0.0000 0.0000 0.0013 31 0.0000 0.0000 0.0013 -0.0008 32 -0.0002 0.0000 -0.0314 0.0210 33 -0.0162 0.0000 -0.0003 0.0110 34 0.0000 0.0037 0.0000 -0.0025 35 0.0000 0.0000 0.0000 0.0000 36 0.0224 0.0000 0.0000 -0.0149 37 0.0000 0.0000 -0.0292 0.0195 38 0.0000 -0.0693 0.0000 0.0462 39 0.0018 0.0000 0.0000 -0.0012 40 0.0000 0.0000 0.0000 0.0000 41 0.0000 0.0000 -0.0101 0.0067 42 0.0000 0.0062 0.0000 -0.0041 43 0.0000 0.0000 0.0000 0.0000 44 -0.0349 0.0001 0.0000 0.0232 45 0.0000 0.0477 0.0000 -0.0318 46 0.0000 0.0000 -0.0111 0.0074 47 0.0000 0.0003 0.0000 -0.0002 48 -0.0037 0.0000 0.0000 0.0024 49 0.0000 0.0332 0.0000 -0.0221 50 0.0000 0.0321 0.0000 -0.0214 51 0.0000 0.0281 0.0000 -0.0188 52 0.0000 0.0000 0.0000 0.0000 53 0.0000 0.0000 0.1033 -0.0689 54 0.0000 -0.0040 0.0000 0.0026 55 0.0085 -0.0010 0.0000 -0.0050 56 0.0003 -0.0204 0.0000 0.0134 57 0.0000 0.0000 0.0000 0.0000 58 0.0000 -0.0717 0.0000 0.0478 59 0.0000 0.0000 0.0180 -0.0120 60 0.0008 0.0000 -0.0066 0.0039 61 0.0009 0.0000 -0.0004 -0.0003 62 0.0021 0.0000 0.0000 -0.0014 63 0.0000 0.1615 0.0000 -0.1077 64 0.0000 0.0020 -0.0144 0.0083 65 -0.0320 0.0000 -0.0002 0.0215 66 0.0000 0.0001 0.0000 0.0000 67 -0.0001 0.0030 -0.0618 0.0392 68 0.0022 0.0017 -0.0027 -0.0008 69 0.0006 0.0434 0.0000 -0.0293 70 0.0001 0.0475 -0.0022 -0.0303 71 0.0001 0.0186 0.0000 -0.0125 72 -0.0561 0.0001 0.0000 0.0374 73 -0.0245 0.0000 0.0000 0.0163 74 -0.0078 -0.0002 0.0000 0.0053 75 0.0000 -0.1515 0.0000 0.1010 76 -0.0037 0.0000 0.0178 -0.0093 77 -0.0050 0.0000 0.0105 -0.0036 78 0.0000 -0.1815 0.0000 0.1210 79 -0.0003 0.0014 -0.0371 0.0240 80 -0.0149 0.0006 -0.0008 0.0101 81 -0.0004 0.0277 -0.0019 -0.0169 82 0.0000 -0.0258 0.0000 0.0172 83 0.0000 -0.0005 0.0000 0.0003 84 0.0000 0.0000 0.0000 0.0000 85 0.0844 0.0000 0.0000 -0.0563 86 0.0002 0.0000 0.0163 -0.0110 87 -0.1379 0.0000 0.0000 0.0919 88 0.0000 0.0601 0.0000 -0.0401 89 0.0000 0.0000 -0.0704 0.0469 90 0.0003 0.0000 0.0000 -0.0002 91 0.0000 0.0000 0.0000 0.0000 92 0.0000 0.0000 0.1012 -0.0674 93 0.0000 0.0000 0.0662 -0.0441 94 -0.1557 0.0000 0.0000 0.1038 95 -0.0002 0.0341 0.0000 -0.0227 96 0.0000 0.0275 0.0000 -0.0183 97 0.0039 0.0000 -0.0051 0.0007 98 0.0069 0.0000 -0.0030 -0.0026 99 -0.0065 0.0000 0.0000 0.0043 100 0.0000 0.0000 0.0000 0.0000 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 0.7991 eV 1551.46 nm f=0.0000 244 ->265 0.12142 247 ->259 -0.11781 248 ->265 -0.15169 249 ->259 0.21328 251 ->259 0.13841 253 ->258 0.16083 253 ->259 -0.13075 253 ->265 0.28826 254 ->259 0.40656 Excited State 2: Singlet-A 0.8045 eV 1541.11 nm f=0.0000 215 ->267 -0.10938 219 ->267 0.12643 221 ->261 0.20640 232 ->261 0.19597 234 ->267 -0.12084 236 ->267 -0.32846 238 ->261 -0.11590 241 ->261 0.30778 241 ->272 0.12257 245 ->261 0.14322 Excited State 3: Singlet-A 0.8137 eV 1523.65 nm f=0.0000 215 ->261 0.12620 219 ->261 -0.14501 221 ->267 -0.19908 226 ->261 -0.11404 232 ->267 -0.18078 234 ->261 0.13657 236 ->261 0.36308 236 ->272 0.14730 236 ->276 -0.10002 238 ->267 0.10254 241 ->267 -0.26582 245 ->267 -0.11973 Excited State 4: Singlet-A 0.8569 eV 1446.89 nm f=0.0012 244 ->259 0.14457 248 ->259 -0.17978 249 ->265 0.18295 251 ->265 0.11155 253 ->259 0.40872 254 ->258 0.12323 254 ->259 0.13204 254 ->265 0.31005 Excited State 5: Singlet-A 0.9502 eV 1304.89 nm f=0.0005 220 ->261 0.11867 222 ->267 -0.10785 225 ->261 0.12823 225 ->267 -0.30352 228 ->267 -0.19311 229 ->261 0.38719 229 ->267 -0.13751 229 ->272 0.15751 229 ->276 -0.10992 239 ->261 -0.11768 Excited State 6: Singlet-A 0.9506 eV 1304.26 nm f=0.0001 220 ->267 -0.11178 222 ->261 0.11861 225 ->261 0.33784 225 ->267 0.11950 225 ->272 0.13888 228 ->261 0.21742 229 ->257 -0.10013 229 ->261 -0.14541 229 ->267 -0.34511 239 ->267 0.10218 Excited State 7: Singlet-A 1.0486 eV 1182.38 nm f=0.0000 215 ->266 0.15965 220 ->258 0.31400 220 ->263 -0.17412 226 ->266 0.16480 229 ->258 -0.11662 231 ->266 0.12587 244 ->258 0.20881 246 ->266 -0.14203 253 ->258 -0.21497 Excited State 8: Singlet-A 1.0812 eV 1146.72 nm f=0.0000 215 ->258 -0.19735 215 ->263 0.13064 220 ->266 -0.24031 220 ->270 0.14581 226 ->258 -0.23228 226 ->263 0.12542 231 ->258 -0.19400 244 ->266 -0.14132 246 ->258 0.23692 246 ->263 -0.11519 252 ->258 -0.15707 253 ->266 0.12492 Excited State 9: Singlet-A 1.0974 eV 1129.83 nm f=0.0003 213 ->266 -0.14908 214 ->258 -0.12342 216 ->266 0.14030 217 ->258 -0.14625 217 ->263 0.12836 222 ->266 -0.11703 224 ->258 -0.21856 232 ->258 0.19405 237 ->266 0.10211 249 ->266 0.11389 250 ->258 -0.14886 251 ->257 0.11522 251 ->266 -0.11052 256 ->258 0.27093 Excited State 10: Singlet-A 1.1209 eV 1106.12 nm f=0.0000 209 ->261 -0.11871 210 ->267 -0.15459 215 ->267 0.13973 221 ->261 -0.18898 223 ->261 0.30972 223 ->272 0.12659 225 ->259 -0.13541 226 ->267 -0.11613 229 ->265 -0.13549 230 ->267 0.18928 231 ->267 -0.13284 234 ->267 0.11001 256 ->261 0.11031 Excited State 11: Singlet-A 1.1216 eV 1105.39 nm f=0.0017 210 ->261 0.14051 215 ->261 -0.10026 219 ->261 -0.13766 221 ->267 0.11712 223 ->267 -0.28315 225 ->265 -0.11481 226 ->261 0.11076 229 ->259 -0.15944 230 ->261 -0.21627 231 ->261 0.13479 234 ->261 -0.12004 250 ->266 -0.10503 251 ->258 -0.15278 256 ->257 -0.10511 Excited State 12: Singlet-A 1.1469 eV 1081.04 nm f=0.0000 208 ->258 -0.16961 210 ->266 -0.16985 215 ->266 -0.18706 218 ->258 0.31356 218 ->263 -0.13931 219 ->266 -0.14395 220 ->258 -0.17392 223 ->261 0.10584 244 ->258 0.14632 Excited State 13: Singlet-A 1.1503 eV 1077.80 nm f=0.0000 213 ->258 0.31045 213 ->263 -0.17631 217 ->266 0.26521 217 ->270 -0.16512 222 ->258 0.23422 222 ->263 -0.14093 224 ->266 0.13712 225 ->258 -0.17154 242 ->258 0.13966 Excited State 14: Singlet-A 1.1686 eV 1060.92 nm f=0.0028 209 ->267 -0.11078 216 ->258 -0.10986 219 ->261 -0.22470 223 ->267 -0.20496 230 ->261 -0.14647 249 ->258 -0.18622 250 ->257 -0.14262 250 ->266 0.15639 251 ->258 0.22638 256 ->257 0.13148 Excited State 15: Singlet-A 1.1700 eV 1059.68 nm f=0.0004 208 ->266 0.12958 210 ->258 0.21807 210 ->263 -0.10853 215 ->258 0.25627 215 ->263 -0.11232 218 ->266 -0.22182 218 ->270 0.11399 219 ->258 0.16841 220 ->266 0.13751 236 ->265 0.11016 241 ->259 0.11933 252 ->258 -0.11680 254 ->261 -0.10431 Excited State 16: Singlet-A 1.1784 eV 1052.16 nm f=0.0000 209 ->261 0.21210 210 ->267 0.10780 215 ->267 -0.16440 219 ->267 0.26943 221 ->261 0.21864 223 ->261 0.21632 230 ->267 0.10358 236 ->267 0.13953 238 ->261 0.10329 241 ->261 -0.16791 245 ->261 -0.11613 Excited State 17: Singlet-A 1.2010 eV 1032.38 nm f=0.0013 215 ->258 -0.10856 218 ->266 0.10556 232 ->259 0.10595 236 ->265 0.27254 238 ->259 -0.11653 241 ->259 0.28223 245 ->259 0.14937 249 ->261 -0.10354 253 ->267 0.15017 254 ->261 -0.20443 256 ->259 0.13143 Excited State 18: Singlet-A 1.2059 eV 1028.12 nm f=0.0019 222 ->266 -0.18807 224 ->258 -0.16085 224 ->263 0.10038 232 ->258 0.10230 238 ->258 0.13396 245 ->258 0.12109 249 ->257 0.13887 249 ->266 -0.10054 250 ->258 0.28950 250 ->263 0.12515 251 ->257 -0.21969 251 ->266 0.17512 Excited State 19: Singlet-A 1.2155 eV 1020.03 nm f=0.0002 209 ->267 0.18511 210 ->261 0.15268 215 ->261 -0.20918 219 ->261 0.18605 221 ->267 0.20171 236 ->261 0.17352 241 ->267 -0.13695 249 ->258 -0.14059 250 ->257 -0.10239 250 ->266 0.11462 251 ->258 0.17049 Excited State 20: Singlet-A 1.2283 eV 1009.42 nm f=0.0011 213 ->266 0.19635 213 ->270 -0.10028 216 ->266 0.14068 217 ->258 0.37155 217 ->263 -0.19784 236 ->259 0.17198 241 ->265 0.12466 253 ->261 -0.12175 256 ->258 0.12661 Excited State 21: Singlet-A 1.2409 eV 999.13 nm f=0.0022 209 ->266 0.11545 211 ->258 0.13635 213 ->258 0.13056 216 ->258 0.30433 216 ->263 -0.14679 217 ->266 0.14488 222 ->258 -0.15751 224 ->266 -0.15478 232 ->266 0.14141 237 ->258 0.20166 249 ->258 0.11518 249 ->263 -0.11283 256 ->257 0.10941 Excited State 22: Singlet-A 1.2705 eV 975.89 nm f=0.0003 209 ->258 0.10155 216 ->266 0.11853 217 ->258 0.16091 236 ->259 -0.31844 241 ->265 -0.22318 245 ->265 -0.11202 253 ->261 0.18992 254 ->267 -0.15083 256 ->258 0.10016 Excited State 23: Singlet-A 1.4305 eV 866.74 nm f=0.0012 238 ->257 -0.16671 238 ->270 -0.11939 241 ->257 -0.25909 241 ->270 -0.11277 245 ->257 0.30766 245 ->270 0.10270 255 ->257 -0.30668 256 ->257 0.18743 Excited State 24: Singlet-A 1.5436 eV 803.21 nm f=0.0004 220 ->257 -0.13031 220 ->270 0.10046 223 ->259 -0.17900 226 ->263 0.13152 231 ->263 0.12584 244 ->257 -0.17515 246 ->263 -0.14129 248 ->257 0.11070 252 ->263 0.11586 253 ->257 0.30141 Excited State 25: Singlet-A 1.5593 eV 795.12 nm f=0.0000 220 ->263 -0.16693 226 ->257 0.12485 231 ->266 -0.10081 231 ->270 -0.12299 243 ->257 -0.16582 244 ->263 -0.14960 246 ->257 -0.27503 252 ->257 0.30559 253 ->263 0.16444 Excited State 26: Singlet-A 1.5743 eV 787.56 nm f=0.0000 210 ->265 0.11633 219 ->265 -0.19446 223 ->259 0.40954 230 ->265 -0.23436 234 ->265 -0.11414 253 ->257 0.12943 255 ->259 -0.10541 Excited State 27: Singlet-A 1.5796 eV 784.93 nm f=0.0002 210 ->259 -0.14110 219 ->259 0.25402 223 ->258 -0.11318 223 ->265 -0.37626 226 ->259 -0.10721 230 ->259 0.30419 231 ->259 -0.15132 234 ->259 0.13853 Excited State 28: Singlet-A 1.7002 eV 729.25 nm f=0.0004 220 ->259 0.10361 223 ->267 -0.15243 225 ->265 0.26628 228 ->265 0.17153 229 ->259 0.37621 230 ->261 -0.12239 239 ->259 -0.11361 256 ->257 -0.10240 Excited State 29: Singlet-A 1.7034 eV 727.87 nm f=0.0000 220 ->265 0.10768 222 ->259 0.12837 223 ->261 0.17576 225 ->259 0.36046 228 ->259 0.23067 229 ->265 0.34337 230 ->267 0.10412 242 ->259 0.10004 Excited State 30: Singlet-A 1.7071 eV 726.27 nm f=0.0027 222 ->257 -0.12504 224 ->263 0.12712 232 ->263 -0.11133 237 ->257 0.14652 242 ->257 0.16346 247 ->257 0.23930 247 ->270 0.12455 250 ->263 -0.14743 251 ->257 0.15107 254 ->257 0.24471 256 ->258 -0.10692 Excited State 31: Singlet-A 1.7121 eV 724.16 nm f=0.0008 216 ->263 -0.11235 217 ->257 -0.11096 221 ->257 -0.12157 222 ->258 0.12714 222 ->263 0.16416 224 ->266 0.12294 224 ->270 0.13578 225 ->265 0.12722 229 ->259 0.15944 232 ->257 0.20158 237 ->263 -0.10857 250 ->257 0.10615 255 ->257 0.13818 256 ->257 0.23361 Excited State 32: Singlet-A 1.7862 eV 694.13 nm f=0.0059 213 ->263 -0.14919 216 ->263 -0.10429 217 ->257 0.11096 238 ->257 0.17177 249 ->258 -0.10041 249 ->263 0.11358 250 ->257 0.25566 250 ->270 -0.12115 251 ->258 0.11829 251 ->263 -0.19716 253 ->260 -0.18426 254 ->258 0.13845 Excited State 33: Singlet-A 1.7897 eV 692.75 nm f=0.0003 213 ->270 -0.10139 216 ->257 -0.14080 217 ->263 -0.14438 222 ->257 0.21311 222 ->270 -0.10024 224 ->263 -0.19478 225 ->257 -0.12455 232 ->263 0.14147 237 ->257 -0.12013 242 ->257 0.18011 247 ->257 0.17327 256 ->263 0.10650 Excited State 34: Singlet-A 1.7934 eV 691.35 nm f=0.0003 218 ->257 0.15929 220 ->257 0.18453 233 ->257 0.31133 233 ->266 0.10007 233 ->270 0.14470 239 ->257 0.15289 239 ->270 0.10228 240 ->257 0.12691 244 ->257 0.15155 248 ->257 0.23366 Excited State 35: Singlet-A 1.8048 eV 686.98 nm f=0.0000 215 ->257 0.10033 219 ->257 0.10540 220 ->263 -0.17136 226 ->257 0.13433 231 ->257 0.26645 243 ->257 0.22551 244 ->263 -0.10515 246 ->270 0.13238 252 ->257 -0.17782 252 ->270 -0.11626 253 ->258 0.18939 253 ->263 0.12174 254 ->260 -0.12974 Excited State 36: Singlet-A 1.8358 eV 675.37 nm f=0.0034 213 ->257 -0.12227 217 ->263 0.12316 238 ->263 0.14122 242 ->270 0.10311 245 ->258 -0.11663 245 ->263 0.10879 247 ->257 0.25116 250 ->258 -0.11731 250 ->263 0.20377 251 ->257 -0.20133 251 ->270 0.11855 254 ->257 0.12738 Excited State 37: Singlet-A 1.8850 eV 657.75 nm f=0.0007 216 ->263 0.10557 221 ->270 -0.11052 222 ->263 -0.11970 224 ->257 0.42171 232 ->257 0.13747 232 ->270 0.14566 253 ->260 -0.14791 255 ->257 0.12272 256 ->257 0.15543 Excited State 38: Singlet-A 1.9348 eV 640.83 nm f=0.0050 209 ->259 0.22144 210 ->265 -0.13001 215 ->265 0.22855 219 ->265 -0.23367 221 ->259 0.35630 223 ->259 0.10667 226 ->265 -0.12745 232 ->259 0.16031 Excited State 39: Singlet-A 1.9556 eV 633.99 nm f=0.0000 209 ->265 -0.19805 210 ->259 0.16761 215 ->259 -0.28203 219 ->259 0.28245 221 ->265 -0.30754 226 ->259 0.16375 232 ->265 -0.12689 234 ->259 -0.11935 Excited State 40: Singlet-A 2.0424 eV 607.04 nm f=0.0000 220 ->258 -0.10796 231 ->257 0.16948 251 ->260 0.15146 253 ->258 -0.21119 253 ->268 -0.12771 253 ->271 0.11627 254 ->260 0.33414 Excited State 41: Singlet-A 2.0600 eV 601.85 nm f=0.0003 213 ->263 -0.14612 217 ->257 0.17309 217 ->270 -0.10257 224 ->257 0.17358 253 ->260 0.32279 253 ->269 0.12242 254 ->258 -0.19487 254 ->271 0.11641 Excited State 42: Singlet-A 2.0816 eV 595.62 nm f=0.0004 215 ->263 -0.10095 218 ->257 -0.14721 238 ->260 -0.12656 249 ->261 -0.14941 249 ->272 0.10390 250 ->260 -0.26585 250 ->269 0.10999 251 ->261 0.23745 251 ->272 -0.14306 256 ->260 0.29626 Excited State 43: Singlet-A 2.0838 eV 594.98 nm f=0.0000 215 ->257 -0.10240 218 ->263 -0.13265 238 ->261 -0.10932 245 ->261 -0.11878 249 ->260 -0.21938 250 ->261 -0.23542 250 ->272 0.15188 251 ->259 -0.11737 251 ->260 0.28833 251 ->269 -0.14217 255 ->261 0.11118 256 ->261 0.13752 Excited State 44: Singlet-A 2.1387 eV 579.73 nm f=0.0024 213 ->257 0.13190 216 ->266 -0.10770 217 ->258 -0.14512 217 ->263 -0.15810 237 ->257 0.15575 255 ->258 -0.26703 256 ->258 0.33959 256 ->268 0.11393 Excited State 45: Singlet-A 2.1554 eV 575.22 nm f=0.0015 215 ->258 0.10073 215 ->263 0.14386 218 ->257 0.13294 220 ->257 -0.16623 238 ->260 -0.11862 245 ->260 0.13291 255 ->260 -0.18744 256 ->260 0.33109 Excited State 46: Singlet-A 2.1729 eV 570.59 nm f=0.0001 213 ->258 -0.10435 213 ->263 -0.14282 217 ->257 0.23800 217 ->266 -0.10517 221 ->257 0.10928 224 ->257 -0.12957 224 ->270 -0.10662 242 ->258 -0.11485 244 ->260 -0.12219 249 ->258 0.10022 253 ->269 -0.11082 256 ->257 0.24268 Excited State 47: Singlet-A 2.2013 eV 563.23 nm f=0.0000 208 ->263 -0.10477 210 ->257 0.16162 212 ->257 -0.10239 215 ->257 0.21813 215 ->266 -0.10317 215 ->270 -0.11085 218 ->258 0.10357 218 ->263 0.22848 219 ->257 0.11763 220 ->258 -0.11607 220 ->263 -0.16232 231 ->257 -0.11064 249 ->260 -0.12590 251 ->260 0.17221 Excited State 48: Singlet-A 2.2075 eV 561.65 nm f=0.0012 213 ->257 -0.22152 216 ->257 -0.11354 217 ->258 0.12752 217 ->263 0.22693 225 ->257 0.10379 246 ->260 -0.16809 249 ->257 -0.10043 250 ->258 0.12200 252 ->260 0.12625 253 ->261 0.11480 255 ->258 -0.16592 256 ->258 0.16567 Excited State 49: Singlet-A 2.2121 eV 560.48 nm f=0.0011 210 ->263 0.10279 215 ->263 0.17743 218 ->257 0.21183 220 ->257 -0.17458 224 ->260 0.10922 245 ->260 -0.16855 250 ->260 -0.11853 251 ->261 0.13001 255 ->260 0.19537 Excited State 50: Singlet-A 2.2589 eV 548.86 nm f=0.0016 208 ->257 0.10881 229 ->257 0.10420 233 ->257 0.11653 239 ->257 0.22867 243 ->258 -0.13976 246 ->263 -0.13628 247 ->261 0.11440 250 ->260 0.17773 252 ->258 0.13393 253 ->257 -0.22146 256 ->260 0.10315 Excited State 51: Singlet-A 2.3181 eV 534.86 nm f=0.0027 232 ->260 0.10097 235 ->260 0.10122 236 ->258 -0.12108 238 ->260 0.10832 241 ->260 0.20374 245 ->259 -0.14205 253 ->257 0.12460 255 ->259 0.12492 255 ->260 0.23838 256 ->260 0.23209 Excited State 52: Singlet-A 2.3200 eV 534.41 nm f=0.0000 212 ->257 -0.11522 216 ->260 0.10112 230 ->257 0.10139 237 ->269 -0.13390 247 ->260 -0.11451 248 ->258 0.30026 248 ->268 0.11195 253 ->258 0.14774 256 ->261 -0.25155 Excited State 53: Singlet-A 2.3239 eV 533.53 nm f=0.0200 216 ->263 0.14258 217 ->257 -0.17475 232 ->257 -0.14604 237 ->258 0.11214 238 ->257 0.10646 241 ->257 0.12988 249 ->263 0.10271 251 ->263 -0.12619 255 ->257 -0.17273 256 ->257 0.27551 Excited State 54: Singlet-A 2.4057 eV 515.38 nm f=0.0005 234 ->257 -0.19863 239 ->258 0.15710 239 ->268 0.11196 240 ->257 0.11644 240 ->258 -0.20767 240 ->268 -0.12661 242 ->260 0.14759 247 ->259 0.14700 247 ->260 0.20004 255 ->261 0.10484 Excited State 55: Singlet-A 2.4088 eV 514.72 nm f=0.0084 235 ->258 0.10824 245 ->258 0.14399 253 ->261 -0.10725 255 ->258 0.36904 255 ->263 -0.10534 256 ->258 0.22321 256 ->268 0.11421 Excited State 56: Singlet-A 2.4107 eV 514.30 nm f=0.0022 230 ->258 -0.10960 239 ->257 -0.11395 240 ->257 0.28680 245 ->260 -0.11015 246 ->258 -0.17848 248 ->257 -0.12201 250 ->260 0.13245 252 ->258 -0.12001 Excited State 57: Singlet-A 2.4571 eV 504.60 nm f=0.0000 222 ->260 0.14682 231 ->257 -0.10901 242 ->260 0.17513 244 ->258 0.14349 247 ->260 0.11263 248 ->258 0.23130 253 ->258 0.15720 256 ->261 0.18332 Excited State 58: Singlet-A 2.4686 eV 502.24 nm f=0.0518 224 ->260 0.10499 227 ->257 0.11969 232 ->260 -0.10433 233 ->257 0.14291 234 ->258 0.10330 236 ->258 -0.11156 237 ->261 0.19657 241 ->259 -0.11167 248 ->257 -0.20490 256 ->259 0.23273 256 ->269 0.11005 Excited State 59: Singlet-A 2.4919 eV 497.56 nm f=0.0097 224 ->257 0.11397 240 ->260 0.13825 244 ->260 -0.11057 247 ->258 -0.12284 248 ->260 0.22414 253 ->260 0.11504 254 ->258 0.12206 255 ->257 -0.20605 Excited State 60: Singlet-A 2.5097 eV 494.02 nm f=0.0106 242 ->263 0.12127 247 ->258 0.17853 249 ->258 -0.18361 253 ->260 0.17091 254 ->258 0.23884 Excited State 61: Singlet-A 2.5100 eV 493.95 nm f=0.0016 237 ->260 0.16631 240 ->258 0.12610 247 ->260 0.15212 248 ->258 -0.12229 256 ->261 -0.11728 Excited State 62: Singlet-A 2.5116 eV 493.64 nm f=0.0024 231 ->260 0.10614 237 ->257 0.12105 237 ->260 0.11703 238 ->258 -0.10081 245 ->258 -0.11683 247 ->260 0.10957 249 ->257 -0.11901 250 ->258 0.13121 Excited State 63: Singlet-A 2.5388 eV 488.35 nm f=0.0392 231 ->258 -0.11869 233 ->257 -0.15702 234 ->258 -0.16434 235 ->260 -0.12982 239 ->257 0.16931 243 ->258 0.11628 246 ->258 -0.18443 246 ->263 0.21818 246 ->268 0.13383 252 ->258 -0.14576 252 ->263 0.15681 256 ->259 0.14705 Excited State 64: Singlet-A 2.5424 eV 487.66 nm f=0.0127 228 ->258 -0.12515 233 ->259 0.12063 233 ->260 0.11981 237 ->258 -0.12233 239 ->259 0.12168 244 ->260 0.19267 248 ->260 0.29147 249 ->258 0.12535 255 ->257 0.17250 Excited State 65: Singlet-A 2.5600 eV 484.32 nm f=0.0067 222 ->257 -0.11001 235 ->263 0.13765 236 ->260 -0.14342 238 ->258 -0.10616 241 ->258 0.13034 241 ->271 -0.12108 251 ->257 -0.21520 252 ->260 0.16891 253 ->261 0.15037 256 ->263 0.15692 Excited State 66: Singlet-A 2.5710 eV 482.24 nm f=0.0001 227 ->258 0.19669 227 ->268 0.13599 232 ->261 -0.11915 243 ->257 0.19866 249 ->260 0.17365 252 ->257 0.15896 253 ->263 -0.13463 253 ->271 0.11439 254 ->260 0.12666 256 ->261 0.15103 Excited State 67: Singlet-A 2.5860 eV 479.45 nm f=0.0063 214 ->257 -0.12465 232 ->257 -0.12028 237 ->258 0.10039 238 ->257 -0.15246 239 ->260 0.10581 240 ->260 0.11192 242 ->258 0.18712 247 ->258 -0.15632 250 ->257 0.13449 251 ->258 -0.16377 255 ->257 0.11500 Excited State 68: Singlet-A 2.5885 eV 478.98 nm f=0.0058 235 ->263 -0.20173 235 ->268 -0.16769 242 ->257 0.11436 243 ->260 0.14292 246 ->260 -0.17951 252 ->260 -0.16971 256 ->263 -0.13786 Excited State 69: Singlet-A 2.5890 eV 478.89 nm f=0.0383 230 ->257 0.10190 233 ->258 0.12225 234 ->257 0.12785 239 ->258 -0.12527 240 ->258 -0.11310 247 ->260 0.16140 254 ->261 0.10010 Excited State 70: Singlet-A 2.5920 eV 478.34 nm f=0.0464 233 ->258 -0.12208 234 ->257 -0.11830 239 ->258 0.11998 240 ->258 0.10687 247 ->260 -0.15431 254 ->261 0.13132 256 ->259 -0.10814 Excited State 71: Singlet-A 2.6351 eV 470.50 nm f=0.0459 233 ->257 0.12392 235 ->260 0.11719 238 ->260 0.11248 243 ->268 -0.10583 245 ->260 0.19724 246 ->263 0.20876 246 ->268 0.16342 252 ->263 0.19336 255 ->259 -0.14088 255 ->260 0.12009 Excited State 72: Singlet-A 2.6458 eV 468.61 nm f=0.0006 228 ->257 0.15256 235 ->258 0.13744 236 ->260 0.12973 236 ->273 -0.11286 241 ->258 -0.12773 242 ->257 -0.13588 246 ->260 -0.19295 255 ->263 -0.17523 Excited State 73: Singlet-A 2.6757 eV 463.37 nm f=0.0016 214 ->258 -0.12373 228 ->257 -0.16266 236 ->260 0.14144 236 ->269 0.11669 239 ->261 0.12531 241 ->258 -0.12827 Excited State 74: Singlet-A 2.6775 eV 463.05 nm f=0.0006 212 ->257 -0.11624 224 ->261 -0.10329 226 ->257 -0.15336 233 ->258 -0.12552 244 ->258 -0.11195 254 ->260 0.10772 Excited State 75: Singlet-A 2.6959 eV 459.90 nm f=0.0354 227 ->257 -0.14698 233 ->257 -0.10425 236 ->271 0.19212 240 ->257 0.15964 241 ->260 0.13089 241 ->269 0.10541 241 ->273 -0.12161 243 ->258 -0.11960 245 ->260 0.18696 248 ->257 0.14658 256 ->259 0.13582 Excited State 76: Singlet-A 2.7176 eV 456.23 nm f=0.0075 233 ->260 0.10976 235 ->258 0.12753 235 ->263 -0.15521 237 ->258 0.12998 244 ->260 0.14066 246 ->260 0.13029 249 ->263 -0.13487 249 ->268 -0.11366 Excited State 77: Singlet-A 2.7180 eV 456.16 nm f=0.0047 235 ->258 0.15948 235 ->263 -0.19775 235 ->268 -0.12218 237 ->258 -0.10401 243 ->260 -0.11110 244 ->260 -0.11098 246 ->260 0.16531 249 ->263 0.10536 252 ->260 0.12496 Excited State 78: Singlet-A 2.7357 eV 453.21 nm f=0.0192 222 ->261 -0.13300 227 ->257 -0.13298 236 ->271 0.10716 238 ->260 -0.17138 240 ->257 -0.10210 241 ->260 0.13292 245 ->260 -0.16389 250 ->260 0.10345 255 ->259 0.14229 255 ->260 -0.22644 256 ->259 -0.10520 Excited State 79: Singlet-A 2.7699 eV 447.61 nm f=0.0020 215 ->261 -0.12829 218 ->259 0.12163 220 ->260 0.19776 226 ->261 -0.10459 228 ->258 0.11763 233 ->260 0.22449 239 ->260 0.13678 240 ->260 0.11607 248 ->259 0.15684 Excited State 80: Singlet-A 2.7719 eV 447.30 nm f=0.0186 236 ->260 0.10065 237 ->257 0.15395 240 ->261 0.12207 242 ->257 0.13075 245 ->263 -0.16241 246 ->260 0.12454 247 ->257 -0.10152 249 ->257 -0.11123 250 ->263 0.17664 250 ->268 0.12614 255 ->258 0.10352 255 ->263 -0.17294 255 ->268 -0.12062 Excited State 81: Singlet-A 2.7726 eV 447.17 nm f=0.0159 208 ->257 -0.11695 218 ->257 -0.14840 226 ->258 0.18741 226 ->268 0.12018 227 ->257 0.11703 228 ->261 -0.11778 231 ->258 -0.13426 231 ->268 -0.10185 235 ->260 -0.14002 236 ->271 0.10082 241 ->260 0.16991 256 ->259 -0.10150 Excited State 82: Singlet-A 2.7879 eV 444.72 nm f=0.0116 218 ->257 -0.10701 224 ->260 0.20851 235 ->259 -0.15459 235 ->260 0.25648 235 ->274 -0.10600 241 ->260 -0.14952 248 ->257 0.14031 250 ->260 0.12952 256 ->260 0.11036 Excited State 83: Singlet-A 2.7895 eV 444.47 nm f=0.0002 208 ->258 -0.11222 208 ->263 0.13620 244 ->258 -0.15390 244 ->263 0.23066 244 ->268 0.12602 248 ->263 0.23279 248 ->268 0.15722 253 ->263 0.14605 253 ->268 0.14214 254 ->260 0.10961 Excited State 84: Singlet-A 2.8208 eV 439.53 nm f=0.0000 237 ->260 0.11129 242 ->259 -0.10220 242 ->260 0.39077 247 ->260 -0.13863 249 ->259 -0.10499 249 ->260 0.21279 254 ->260 -0.11687 Excited State 85: Singlet-A 2.8238 eV 439.07 nm f=0.0231 215 ->260 -0.10995 220 ->272 -0.10592 226 ->260 -0.11325 231 ->260 -0.14281 235 ->263 -0.13575 244 ->261 0.15221 246 ->259 -0.11910 248 ->261 -0.14308 252 ->259 0.21578 254 ->267 -0.11058 256 ->258 -0.12648 Excited State 86: Singlet-A 2.8312 eV 437.93 nm f=0.0006 226 ->261 0.10040 238 ->257 0.11429 239 ->260 0.22413 244 ->259 0.10629 244 ->260 -0.16805 244 ->274 0.10233 247 ->258 0.12268 248 ->259 0.11967 248 ->260 -0.21693 255 ->257 -0.11638 Excited State 87: Singlet-A 2.8479 eV 435.35 nm f=0.0162 231 ->260 0.11507 236 ->260 0.14380 236 ->273 -0.11220 238 ->263 0.11554 241 ->271 0.11965 243 ->259 0.18268 246 ->260 0.25921 250 ->258 0.10117 250 ->263 -0.16802 253 ->261 0.13100 Excited State 88: Singlet-A 2.8814 eV 430.29 nm f=0.0021 221 ->259 -0.11973 221 ->260 -0.14286 224 ->259 0.20646 224 ->260 0.28057 224 ->273 0.13098 224 ->274 0.13325 232 ->259 0.14329 232 ->260 0.21829 235 ->260 -0.20960 238 ->260 -0.11977 245 ->259 0.11025 Excited State 89: Singlet-A 2.8868 eV 429.49 nm f=0.0169 214 ->257 -0.13694 216 ->263 -0.11569 222 ->258 0.11683 228 ->258 -0.20129 228 ->268 -0.10570 235 ->257 -0.10854 242 ->258 -0.14822 242 ->263 0.16395 242 ->268 0.12868 247 ->263 -0.12659 254 ->263 -0.10762 256 ->257 -0.14627 Excited State 90: Singlet-A 2.9048 eV 426.82 nm f=0.0006 210 ->260 -0.11543 215 ->259 0.10940 215 ->260 -0.21222 215 ->269 0.15400 218 ->261 -0.17556 218 ->272 0.17120 219 ->260 -0.16155 220 ->261 0.21430 220 ->272 -0.14793 226 ->260 -0.15735 Excited State 91: Singlet-A 2.9291 eV 423.29 nm f=0.0000 225 ->260 0.27888 225 ->269 0.11567 225 ->273 -0.19383 228 ->260 0.17723 228 ->269 0.12062 228 ->273 -0.10753 229 ->258 -0.15838 229 ->268 -0.10508 229 ->271 0.28448 256 ->261 0.12091 Excited State 92: Singlet-A 2.9315 eV 422.94 nm f=0.0076 210 ->261 0.11475 215 ->261 0.18368 215 ->272 -0.15924 218 ->260 0.25680 218 ->269 -0.13959 219 ->261 0.10822 220 ->260 -0.19310 229 ->260 -0.12587 255 ->257 0.12687 Excited State 93: Singlet-A 2.9564 eV 419.37 nm f=0.0019 218 ->260 0.18764 225 ->258 -0.13210 225 ->271 0.24758 228 ->271 0.16179 229 ->260 0.26730 229 ->269 0.17473 229 ->273 -0.21505 Excited State 94: Singlet-A 3.0250 eV 409.87 nm f=0.0620 210 ->260 -0.12460 218 ->261 -0.11357 231 ->260 0.16286 239 ->261 0.16765 243 ->259 0.12341 245 ->263 -0.11837 250 ->263 0.15676 254 ->257 0.13433 255 ->258 -0.11416 255 ->263 -0.13674 Excited State 95: Singlet-A 3.0357 eV 408.42 nm f=0.0013 223 ->260 -0.15242 223 ->269 -0.11241 223 ->273 0.13840 224 ->260 -0.10225 230 ->271 0.12227 243 ->258 -0.17510 246 ->258 0.21328 246 ->263 0.13439 252 ->258 0.25964 252 ->263 0.14310 253 ->257 0.13670 Excited State 96: Singlet-A 3.0687 eV 404.03 nm f=0.0004 219 ->271 -0.12698 223 ->260 0.23627 223 ->269 0.12437 223 ->273 -0.16431 230 ->271 -0.14830 233 ->257 -0.11940 238 ->260 0.12551 240 ->257 0.11263 243 ->258 -0.13916 246 ->258 0.10770 252 ->258 0.21324 Excited State 97: Singlet-A 3.0780 eV 402.80 nm f=0.0013 219 ->260 0.11111 223 ->258 0.10234 223 ->271 -0.18047 230 ->260 0.10767 245 ->257 0.19111 249 ->258 -0.12405 254 ->258 0.11541 255 ->257 0.21767 Excited State 98: Singlet-A 3.0792 eV 402.65 nm f=0.0015 219 ->260 0.14617 223 ->258 0.13480 223 ->271 -0.24091 230 ->260 0.14622 230 ->273 -0.12378 245 ->257 -0.14554 255 ->257 -0.16588 Excited State 99: Singlet-A 3.1025 eV 399.63 nm f=0.0004 222 ->257 0.10924 238 ->258 0.16377 238 ->263 0.13521 240 ->261 0.11639 245 ->258 0.13873 245 ->263 0.13502 247 ->257 -0.14958 250 ->258 -0.15470 254 ->257 0.18938 255 ->258 0.23030 255 ->263 0.11836 Excited State 100: Singlet-A 3.1063 eV 399.13 nm f=0.0000 213 ->260 0.25428 213 ->269 -0.11110 217 ->261 -0.23726 217 ->272 0.17657 222 ->260 0.14658 225 ->269 0.13229 229 ->271 0.11957 248 ->258 -0.12283 250 ->261 -0.11927 255 ->261 -0.13258 256 ->261 -0.24108 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -51709.5342859 Copying the excited state density for this state as the 1-particle RhoCI density. The selected state is a singlet Cannot handle 2e integral symmetry, ISym2E=1. CISAX: IP= 1 NPass= 1 NMax= 1. CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1. Leave Link 914 at Tue Jul 22 20:01:29 2008, MaxMem= 1009254400 cpu: 7361.7 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Computing CIS derivatives. Using Z-Vector for PSCF gradient. Skipping F1 and S1 gradient terms here. Frozen-core window. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 0. There are 1 degrees of freedom in the 1st order CPHF. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 JSym2E=2. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. 1 vectors were produced by pass 13. 1 vectors were produced by pass 14. 1 vectors were produced by pass 15. 1 vectors were produced by pass 16. 1 vectors were produced by pass 17. 1 vectors were produced by pass 18. 1 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. 1 vectors were produced by pass 22. 1 vectors were produced by pass 23. 1 vectors were produced by pass 24. Inv2: IOpt= 1 Iter= 1 AM= 2.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 25 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Tue Jul 22 20:09:46 2008, MaxMem= 1009254400 cpu: 1929.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the CI density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -904.00328-904.00310-904.00301-904.00277-903.98146 Alpha occ. eigenvalues -- -903.98128-903.97517-903.97334-903.97332-903.96526 Alpha occ. eigenvalues -- -131.99225-131.99208-131.99195-131.99174-131.97243 Alpha occ. eigenvalues -- -131.97224-131.96524-131.96521-131.96476-131.95454 Alpha occ. eigenvalues -- -124.39995-124.39976-124.39968-124.39965-124.39947 Alpha occ. eigenvalues -- -124.39944-124.39938-124.39936-124.39918-124.39914 Alpha occ. eigenvalues -- -124.39908-124.39885-124.38028-124.38010-124.37907 Alpha occ. eigenvalues -- -124.37889-124.37876-124.37858-124.37282-124.37279 Alpha occ. eigenvalues -- -124.37243-124.37240-124.37235-124.37183-124.37179 Alpha occ. eigenvalues -- -124.37096-124.37093-124.36211-124.36189-124.36157 Alpha occ. eigenvalues -- -24.54188 -24.54174 -24.54156 -24.54138 -24.52820 Alpha occ. eigenvalues -- -24.52800 -24.52158 -24.52154 -24.51911 -24.50737 Alpha occ. eigenvalues -- -21.57102 -21.57083 -21.57076 -21.57055 -21.56953 Alpha occ. eigenvalues -- -21.56934 -21.56928 -21.56904 -21.56768 -21.56751 Alpha occ. eigenvalues -- -21.56743 -21.56722 -21.56001 -21.55984 -21.55422 Alpha occ. eigenvalues -- -21.55405 -21.55308 -21.55305 -21.55216 -21.55200 Alpha occ. eigenvalues -- -21.55042 -21.55039 -21.54785 -21.54718 -21.54507 Alpha occ. eigenvalues -- -21.54295 -21.54291 -21.53760 -21.53455 -21.53280 Alpha occ. eigenvalues -- -15.42850 -13.89463 -13.89442 -13.89430 -13.89415 Alpha occ. eigenvalues -- -13.89410 -13.89393 -13.89390 -13.89382 -13.89376 Alpha occ. eigenvalues -- -13.89359 -13.89342 -13.89325 -13.89275 -13.89246 Alpha occ. eigenvalues -- -13.89235 -13.89214 -13.89116 -13.89101 -13.89086 Alpha occ. eigenvalues -- -13.89068 -13.88262 -13.88244 -13.88148 -13.88131 Alpha occ. eigenvalues -- -13.87804 -13.87787 -13.87756 -13.87754 -13.87746 Alpha occ. eigenvalues -- -13.87716 -13.87630 -13.87614 -13.87328 -13.87324 Alpha occ. eigenvalues -- -13.87240 -13.87187 -13.87184 -13.87061 -13.87014 Alpha occ. eigenvalues -- -13.87009 -13.87001 -13.86970 -13.86957 -13.86910 Alpha occ. eigenvalues -- -13.86906 -13.85966 -13.85948 -13.85921 -13.85793 Alpha occ. eigenvalues -- -13.85763 -11.13156 -11.13138 -11.10528 -11.09008 Alpha occ. eigenvalues -- -11.09003 -3.58279 -3.58266 -3.57910 -3.57870 Alpha occ. eigenvalues -- -3.57840 -3.57806 -3.57532 -3.57529 -3.57173 Alpha occ. eigenvalues -- -3.55582 -2.43195 -2.43151 -2.42838 -2.42802 Alpha occ. eigenvalues -- -2.42604 -2.42526 -2.42495 -2.42429 -2.42415 Alpha occ. eigenvalues -- -2.42387 -2.42302 -2.42201 -2.42190 -2.42153 Alpha occ. eigenvalues -- -2.42137 -2.42121 -2.42078 -2.42024 -2.42020 Alpha occ. eigenvalues -- -2.41993 -2.41768 -2.41705 -2.41697 -2.41541 Alpha occ. eigenvalues -- -2.41426 -2.41135 -2.41130 -2.40520 -2.40008 Alpha occ. eigenvalues -- -2.39727 -1.24654 -1.06915 -1.01943 -0.84386 Alpha occ. eigenvalues -- -0.84015 -0.71552 -0.64800 -0.63501 -0.59283 Alpha occ. eigenvalues -- -0.56650 -0.53623 -0.50379 -0.41826 -0.36887 Alpha occ. eigenvalues -- -0.33773 -0.29170 -0.25792 -0.25731 -0.24929 Alpha occ. eigenvalues -- -0.24163 -0.22911 -0.22522 -0.21606 -0.21216 Alpha occ. eigenvalues -- -0.21171 -0.20522 -0.20202 -0.20061 -0.19901 Alpha occ. eigenvalues -- -0.19836 -0.19736 -0.19719 -0.19355 -0.19311 Alpha occ. eigenvalues -- -0.19147 -0.18954 -0.18886 -0.18472 -0.18361 Alpha occ. eigenvalues -- -0.18347 -0.18303 -0.18268 -0.18208 -0.18044 Alpha occ. eigenvalues -- -0.17765 -0.17567 -0.17165 -0.17028 -0.16640 Alpha occ. eigenvalues -- -0.16568 -0.16522 -0.16400 -0.16377 -0.16080 Alpha occ. eigenvalues -- -0.15823 -0.15532 -0.15503 -0.15161 -0.15157 Alpha occ. eigenvalues -- -0.14949 -0.14865 -0.14589 -0.13653 -0.13459 Alpha occ. eigenvalues -- -0.13053 -0.12356 -0.10298 -0.10292 -0.09033 Alpha occ. eigenvalues -- -0.07404 Alpha virt. eigenvalues -- 0.14585 0.15589 0.16869 0.17257 0.17982 Alpha virt. eigenvalues -- 0.18085 0.19244 0.20493 0.23193 0.23327 Alpha virt. eigenvalues -- 0.24439 0.25218 0.26812 0.28304 0.29218 Alpha virt. eigenvalues -- 0.29706 0.32205 0.34615 0.35667 0.35995 Alpha virt. eigenvalues -- 0.41914 0.42329 0.43553 0.45635 0.51003 Alpha virt. eigenvalues -- 0.52843 0.54561 0.54615 0.56297 0.56893 Alpha virt. eigenvalues -- 0.58938 0.59846 0.60379 0.61781 0.62972 Alpha virt. eigenvalues -- 0.65300 0.65589 0.66315 0.66616 0.70342 Alpha virt. eigenvalues -- 0.72788 0.73991 0.75123 0.76755 0.80658 Alpha virt. eigenvalues -- 0.81467 0.82281 0.99805 1.03059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 46.712011 0.122423 -0.015857 -0.015858 0.001023 0.001023 2 N 0.122423 6.360186 0.432396 0.432393 -0.024823 -0.024823 3 C -0.015857 0.432396 4.728794 -0.043740 0.500357 -0.012417 4 C -0.015858 0.432393 -0.043740 4.728804 -0.012418 0.500362 5 C 0.001023 -0.024823 0.500357 -0.012418 4.783134 -0.028962 6 C 0.001023 -0.024823 -0.012417 0.500362 -0.028962 4.783138 7 C 0.000005 -0.006526 -0.029286 -0.029287 0.499458 0.499455 8 H -0.004529 -0.026598 0.396395 0.002107 -0.026345 -0.000019 9 H -0.004529 -0.026600 0.002107 0.396395 -0.000019 -0.026347 10 H -0.000031 0.000853 -0.023807 0.000031 0.394376 0.001250 11 H -0.000031 0.000853 0.000031 -0.023807 0.001250 0.394375 12 H 0.000002 -0.000004 0.001297 0.001297 -0.023844 -0.023845 13 Ag -0.003159 -0.000001 0.000000 0.000000 0.000000 0.000000 14 Ag 0.021813 -0.000212 -0.000001 0.000000 0.000000 0.000000 15 Ag 0.022154 -0.000212 -0.000001 0.000000 0.000000 0.000000 16 Ag 0.021520 -0.000215 0.000000 -0.000001 0.000000 0.000000 17 Ag 0.022721 -0.000214 0.000000 -0.000001 0.000000 0.000000 18 Ag -0.000919 0.000000 0.000000 0.000000 0.000000 0.000000 19 Ag -0.004255 -0.000001 -0.000001 0.000000 0.000000 0.000000 20 Ag -0.000930 0.000000 0.000000 0.000000 0.000000 0.000000 21 Ag -0.004268 -0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Ag 0.000005 -0.004529 -0.004529 -0.000031 -0.000031 0.000002 2 N -0.006526 -0.026598 -0.026600 0.000853 0.000853 -0.000004 3 C -0.029286 0.396395 0.002107 -0.023807 0.000031 0.001297 4 C -0.029287 0.002107 0.396395 0.000031 -0.023807 0.001297 5 C 0.499458 -0.026345 -0.000019 0.394376 0.001250 -0.023844 6 C 0.499455 -0.000019 -0.026347 0.001250 0.394375 -0.023845 7 C 4.745733 0.001223 0.001223 -0.023019 -0.023019 0.393078 8 H 0.001223 0.559420 -0.000032 -0.002699 0.000003 -0.000029 9 H 0.001223 -0.000032 0.559486 0.000003 -0.002699 -0.000029 10 H -0.023019 -0.002699 0.000003 0.567989 -0.000027 -0.003120 11 H -0.023019 0.000003 -0.002699 -0.000027 0.567999 -0.003120 12 H 0.393078 -0.000029 -0.000029 -0.003120 -0.003120 0.569207 13 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Ag 0.000000 0.000001 0.000016 0.000000 0.000000 0.000000 15 Ag 0.000000 0.000001 0.000017 0.000000 0.000000 0.000000 16 Ag 0.000000 0.000017 0.000001 0.000000 0.000000 0.000000 17 Ag 0.000000 0.000018 0.000001 0.000000 0.000000 0.000000 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 Ag 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 20 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 Ag 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Ag -0.003159 0.021813 0.022154 0.021520 0.022721 -0.000919 2 N -0.000001 -0.000212 -0.000212 -0.000215 -0.000214 0.000000 3 C 0.000000 -0.000001 -0.000001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 -0.000001 -0.000001 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.000001 0.000017 0.000018 0.000000 9 H 0.000000 0.000016 0.000017 0.000001 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Ag 47.051171 0.000304 0.000057 -0.000023 0.000884 -0.037121 14 Ag 0.000304 47.195577 -0.132957 0.006984 -0.032134 -0.002295 15 Ag 0.000057 -0.132957 47.196904 -0.033587 0.006865 0.011674 16 Ag -0.000023 0.006984 -0.033587 47.198410 -0.132991 0.011139 17 Ag 0.000884 -0.032134 0.006865 -0.132991 47.193936 -0.002306 18 Ag -0.037121 -0.002295 0.011674 0.011139 -0.002306 46.991118 19 Ag 0.004146 0.001565 0.001577 0.021491 0.021815 -0.001710 20 Ag -0.036595 0.011257 -0.002310 -0.002329 0.011095 0.002723 21 Ag 0.004289 0.021777 0.021351 0.001578 0.001567 -0.001710 19 20 21 1 Ag -0.004255 -0.000930 -0.004268 2 N -0.000001 0.000000 -0.000001 3 C -0.000001 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 Ag 0.004146 -0.036595 0.004289 14 Ag 0.001565 0.011257 0.021777 15 Ag 0.001577 -0.002310 0.021351 16 Ag 0.021491 -0.002329 0.001578 17 Ag 0.021815 0.011095 0.001567 18 Ag -0.001710 0.002723 -0.001710 19 Ag 46.976403 -0.001712 0.000006 20 Ag -0.001712 46.991546 -0.001713 21 Ag 0.000006 -0.001713 46.976142 Mulliken atomic charges: 1 1 Ag 0.129671 2 N -0.238879 3 C 0.063735 4 C 0.063724 5 C -0.063184 6 C -0.063189 7 C -0.029039 8 H 0.101064 9 H 0.101003 10 H 0.088200 11 H 0.088191 12 H 0.089109 13 Ag 0.016048 14 Ag -0.091696 15 Ag -0.091533 16 Ag -0.091995 17 Ag -0.091257 18 Ag 0.029407 19 Ag -0.019328 20 Ag 0.028968 21 Ag -0.019020 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.129671 2 N -0.238879 3 C 0.164799 4 C 0.164727 5 C 0.025016 6 C 0.025002 7 C 0.060071 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 Ag 0.016048 14 Ag -0.091696 15 Ag -0.091533 16 Ag -0.091995 17 Ag -0.091257 18 Ag 0.029407 19 Ag -0.019328 20 Ag 0.028968 21 Ag -0.019020 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 19421.3000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3913 Y= -0.0331 Z= 0.0060 Tot= 8.3913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -165.9220 YY= -229.0549 ZZ= -219.6683 XY= 0.2314 XZ= 0.0120 YZ= -0.0825 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 38.9597 YY= -24.1731 ZZ= -14.7866 XY= 0.2314 XZ= 0.0120 YZ= -0.0825 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -124.6619 YYY= 0.5964 ZZZ= 0.2197 XYY= 65.9193 XXY= -0.9547 XXZ= 0.1593 XZZ= 117.9027 YZZ= 0.4661 YYZ= 0.0275 XYZ= 0.4496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6544.8583 YYYY= -4763.6833 ZZZZ= -2730.5494 XXXY= 3.2463 XXXZ= -1.2602 YYYX= -5.1082 YYYZ= 0.6265 ZZZX= 0.4885 ZZZY= 0.4539 XXYY= -2244.2976 XXZZ= -2034.5614 YYZZ= -1344.5862 XXYZ= -2.4692 YYXZ= 0.0554 ZZXY= -1.4604 N-N= 1.624908466749D+04 E-N=-1.558524873513D+05 KE= 5.168800294350D+04 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 22 20:09:57 2008, MaxMem= 1009254400 cpu: 2.3 (Enter /share/apps//g03/l604.exe) Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file pAgAZ00n2CIS.densityNBO0.cube. IGUnit= -31 Origin= -10.746417 -9.923143 -8.851341 N1= 81 XYZInc= 0.238694 0.000000 0.000000 N2= 84 XYZInc= 0.000000 0.238694 0.000000 N3= 75 XYZInc= 0.000000 0.000000 0.238694 Using the CI density. Density from 186 core orbitals will be deleted. There are 510300 points. Will hold 510300 in memory. LenV= 841266060 MDV= 1009254400. Integrated density= 1.4006780424982006D+02 error= 6.7804249820056839D-02 Leave Link 604 at Tue Jul 22 20:14:15 2008, MaxMem= 1009254400 cpu: 963.8 (Enter /share/apps//g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the CI density Job title: pAgAZ00n2CIS Storage needed: 280724 in NPA, 373483 in NBO (1009251901 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 1S) 2.00000 2 Ag 1 S Cor( 2S) 2.00000 3 Ag 1 S Cor( 3S) 1.99996 4 Ag 1 S Cor( 4S) 1.99955 5 Ag 1 S Val( 5S) 1.09504 6 Ag 1 px Cor( 2p) 2.00000 7 Ag 1 px Cor( 3p) 1.99999 8 Ag 1 px Cor( 4p) 1.99906 9 Ag 1 px Ryd( 5p) 0.14250 10 Ag 1 py Cor( 2p) 2.00000 11 Ag 1 py Cor( 3p) 1.99999 12 Ag 1 py Cor( 4p) 1.99942 13 Ag 1 py Ryd( 5p) 0.12243 14 Ag 1 pz Cor( 2p) 2.00000 15 Ag 1 pz Cor( 3p) 1.99999 16 Ag 1 pz Cor( 4p) 1.99947 17 Ag 1 pz Ryd( 5p) 0.07750 18 Ag 1 dxy Cor( 3d) 1.99999 19 Ag 1 dxy Val( 4d) 1.90329 20 Ag 1 dxz Cor( 3d) 1.99998 21 Ag 1 dxz Val( 4d) 1.77159 22 Ag 1 dyz Cor( 3d) 1.99999 23 Ag 1 dyz Val( 4d) 1.91682 24 Ag 1 dx2y2 Cor( 3d) 2.00000 25 Ag 1 dx2y2 Val( 4d) 1.87464 26 Ag 1 dz2 Cor( 3d) 2.00000 27 Ag 1 dz2 Val( 4d) 1.95279 28 N 2 S Cor( 1S) 1.99993 29 N 2 S Val( 2S) 1.52041 30 N 2 px Val( 2p) 1.53251 31 N 2 py Val( 2p) 1.07282 32 N 2 pz Val( 2p) 1.17988 33 C 3 S Cor( 1S) 1.99994 34 C 3 S Val( 2S) 1.07669 35 C 3 px Val( 2p) 0.94983 36 C 3 py Val( 2p) 0.91474 37 C 3 pz Val( 2p) 0.94520 38 C 4 S Cor( 1S) 1.99994 39 C 4 S Val( 2S) 1.07667 40 C 4 px Val( 2p) 0.95052 41 C 4 py Val( 2p) 0.91404 42 C 4 pz Val( 2p) 0.94524 43 C 5 S Cor( 1S) 1.99995 44 C 5 S Val( 2S) 1.08911 45 C 5 px Val( 2p) 0.97409 46 C 5 py Val( 2p) 0.98984 47 C 5 pz Val( 2p) 1.00252 48 C 6 S Cor( 1S) 1.99995 49 C 6 S Val( 2S) 1.08910 50 C 6 px Val( 2p) 0.97395 51 C 6 py Val( 2p) 0.98997 52 C 6 pz Val( 2p) 1.00253 53 C 7 S Cor( 1S) 1.99995 54 C 7 S Val( 2S) 1.09228 55 C 7 px Val( 2p) 0.99468 56 C 7 py Val( 2p) 0.97066 57 C 7 pz Val( 2p) 0.92579 58 H 8 S Val( 1S) 0.93945 59 H 9 S Val( 1S) 0.93950 60 H 10 S Val( 1S) 0.94170 61 H 11 S Val( 1S) 0.94171 62 H 12 S Val( 1S) 0.94424 63 Ag 13 S Cor( 1S) 2.00000 64 Ag 13 S Cor( 2S) 2.00000 65 Ag 13 S Cor( 3S) 1.99997 66 Ag 13 S Cor( 4S) 1.99958 67 Ag 13 S Val( 5S) 0.84197 68 Ag 13 px Cor( 2p) 2.00000 69 Ag 13 px Cor( 3p) 1.99998 70 Ag 13 px Cor( 4p) 1.99906 71 Ag 13 px Ryd( 5p) 0.13333 72 Ag 13 py Cor( 2p) 2.00000 73 Ag 13 py Cor( 3p) 1.99999 74 Ag 13 py Cor( 4p) 1.99929 75 Ag 13 py Ryd( 5p) 0.11609 76 Ag 13 pz Cor( 2p) 2.00000 77 Ag 13 pz Cor( 3p) 1.99999 78 Ag 13 pz Cor( 4p) 1.99862 79 Ag 13 pz Ryd( 5p) 0.17738 80 Ag 13 dxy Cor( 3d) 2.00000 81 Ag 13 dxy Val( 4d) 1.92213 82 Ag 13 dxz Cor( 3d) 1.99999 83 Ag 13 dxz Val( 4d) 1.85957 84 Ag 13 dyz Cor( 3d) 1.99999 85 Ag 13 dyz Val( 4d) 1.90362 86 Ag 13 dx2y2 Cor( 3d) 2.00000 87 Ag 13 dx2y2 Val( 4d) 1.97419 88 Ag 13 dz2 Cor( 3d) 1.99998 89 Ag 13 dz2 Val( 4d) 1.80638 90 Ag 14 S Cor( 1S) 2.00000 91 Ag 14 S Cor( 2S) 2.00000 92 Ag 14 S Cor( 3S) 1.99997 93 Ag 14 S Cor( 4S) 1.99954 94 Ag 14 S Val( 5S) 1.01798 95 Ag 14 px Cor( 2p) 2.00000 96 Ag 14 px Cor( 3p) 1.99999 97 Ag 14 px Cor( 4p) 1.99909 98 Ag 14 px Ryd( 5p) 0.17701 99 Ag 14 py Cor( 2p) 2.00000 100 Ag 14 py Cor( 3p) 1.99999 101 Ag 14 py Cor( 4p) 1.99874 102 Ag 14 py Ryd( 5p) 0.23973 103 Ag 14 pz Cor( 2p) 2.00000 104 Ag 14 pz Cor( 3p) 1.99998 105 Ag 14 pz Cor( 4p) 1.99894 106 Ag 14 pz Ryd( 5p) 0.15229 107 Ag 14 dxy Cor( 3d) 1.99999 108 Ag 14 dxy Val( 4d) 1.90900 109 Ag 14 dxz Cor( 3d) 1.99999 110 Ag 14 dxz Val( 4d) 1.86013 111 Ag 14 dyz Cor( 3d) 1.99999 112 Ag 14 dyz Val( 4d) 1.90862 113 Ag 14 dx2y2 Cor( 3d) 1.99999 114 Ag 14 dx2y2 Val( 4d) 1.82926 115 Ag 14 dz2 Cor( 3d) 1.99999 116 Ag 14 dz2 Val( 4d) 1.87695 117 Ag 15 S Cor( 1S) 2.00000 118 Ag 15 S Cor( 2S) 2.00000 119 Ag 15 S Cor( 3S) 1.99997 120 Ag 15 S Cor( 4S) 1.99954 121 Ag 15 S Val( 5S) 1.01775 122 Ag 15 px Cor( 2p) 2.00000 123 Ag 15 px Cor( 3p) 1.99999 124 Ag 15 px Cor( 4p) 1.99909 125 Ag 15 px Ryd( 5p) 0.17699 126 Ag 15 py Cor( 2p) 2.00000 127 Ag 15 py Cor( 3p) 1.99999 128 Ag 15 py Cor( 4p) 1.99874 129 Ag 15 py Ryd( 5p) 0.23917 130 Ag 15 pz Cor( 2p) 2.00000 131 Ag 15 pz Cor( 3p) 1.99998 132 Ag 15 pz Cor( 4p) 1.99894 133 Ag 15 pz Ryd( 5p) 0.15252 134 Ag 15 dxy Cor( 3d) 1.99999 135 Ag 15 dxy Val( 4d) 1.90904 136 Ag 15 dxz Cor( 3d) 1.99999 137 Ag 15 dxz Val( 4d) 1.86016 138 Ag 15 dyz Cor( 3d) 1.99999 139 Ag 15 dyz Val( 4d) 1.90832 140 Ag 15 dx2y2 Cor( 3d) 1.99999 141 Ag 15 dx2y2 Val( 4d) 1.82960 142 Ag 15 dz2 Cor( 3d) 1.99999 143 Ag 15 dz2 Val( 4d) 1.87694 144 Ag 16 S Cor( 1S) 2.00000 145 Ag 16 S Cor( 2S) 2.00000 146 Ag 16 S Cor( 3S) 1.99997 147 Ag 16 S Cor( 4S) 1.99954 148 Ag 16 S Val( 5S) 1.01763 149 Ag 16 px Cor( 2p) 2.00000 150 Ag 16 px Cor( 3p) 1.99999 151 Ag 16 px Cor( 4p) 1.99909 152 Ag 16 px Ryd( 5p) 0.17688 153 Ag 16 py Cor( 2p) 2.00000 154 Ag 16 py Cor( 3p) 1.99999 155 Ag 16 py Cor( 4p) 1.99874 156 Ag 16 py Ryd( 5p) 0.23966 157 Ag 16 pz Cor( 2p) 2.00000 158 Ag 16 pz Cor( 3p) 1.99998 159 Ag 16 pz Cor( 4p) 1.99894 160 Ag 16 pz Ryd( 5p) 0.15249 161 Ag 16 dxy Cor( 3d) 1.99999 162 Ag 16 dxy Val( 4d) 1.90995 163 Ag 16 dxz Cor( 3d) 1.99999 164 Ag 16 dxz Val( 4d) 1.85968 165 Ag 16 dyz Cor( 3d) 1.99999 166 Ag 16 dyz Val( 4d) 1.90887 167 Ag 16 dx2y2 Cor( 3d) 1.99999 168 Ag 16 dx2y2 Val( 4d) 1.82833 169 Ag 16 dz2 Cor( 3d) 1.99999 170 Ag 16 dz2 Val( 4d) 1.87677 171 Ag 17 S Cor( 1S) 2.00000 172 Ag 17 S Cor( 2S) 2.00000 173 Ag 17 S Cor( 3S) 1.99997 174 Ag 17 S Cor( 4S) 1.99954 175 Ag 17 S Val( 5S) 1.01762 176 Ag 17 px Cor( 2p) 2.00000 177 Ag 17 px Cor( 3p) 1.99999 178 Ag 17 px Cor( 4p) 1.99909 179 Ag 17 px Ryd( 5p) 0.17678 180 Ag 17 py Cor( 2p) 2.00000 181 Ag 17 py Cor( 3p) 1.99999 182 Ag 17 py Cor( 4p) 1.99875 183 Ag 17 py Ryd( 5p) 0.23966 184 Ag 17 pz Cor( 2p) 2.00000 185 Ag 17 pz Cor( 3p) 1.99998 186 Ag 17 pz Cor( 4p) 1.99894 187 Ag 17 pz Ryd( 5p) 0.15228 188 Ag 17 dxy Cor( 3d) 1.99999 189 Ag 17 dxy Val( 4d) 1.91003 190 Ag 17 dxz Cor( 3d) 1.99999 191 Ag 17 dxz Val( 4d) 1.85989 192 Ag 17 dyz Cor( 3d) 1.99999 193 Ag 17 dyz Val( 4d) 1.90866 194 Ag 17 dx2y2 Cor( 3d) 1.99999 195 Ag 17 dx2y2 Val( 4d) 1.82843 196 Ag 17 dz2 Cor( 3d) 1.99999 197 Ag 17 dz2 Val( 4d) 1.87705 198 Ag 18 S Cor( 2S) 2.00000 199 Ag 18 S Cor( 1S) 2.00000 200 Ag 18 S Cor( 3S) 1.99997 201 Ag 18 S Cor( 4S) 1.99966 202 Ag 18 S Val( 5S) 1.39776 203 Ag 18 px Cor( 2p) 2.00000 204 Ag 18 px Cor( 3p) 1.99999 205 Ag 18 px Cor( 4p) 1.99949 206 Ag 18 px Ryd( 5p) 0.07462 207 Ag 18 py Cor( 2p) 2.00000 208 Ag 18 py Cor( 3p) 1.99999 209 Ag 18 py Cor( 4p) 1.99960 210 Ag 18 py Ryd( 5p) 0.17860 211 Ag 18 pz Cor( 2p) 2.00000 212 Ag 18 pz Cor( 3p) 1.99998 213 Ag 18 pz Cor( 4p) 1.99921 214 Ag 18 pz Ryd( 5p) 0.07970 215 Ag 18 dxy Cor( 3d) 1.99999 216 Ag 18 dxy Val( 4d) 1.88235 217 Ag 18 dxz Cor( 3d) 1.99999 218 Ag 18 dxz Val( 4d) 1.84925 219 Ag 18 dyz Cor( 3d) 2.00000 220 Ag 18 dyz Val( 4d) 1.94416 221 Ag 18 dx2y2 Cor( 3d) 1.99999 222 Ag 18 dx2y2 Val( 4d) 1.91017 223 Ag 18 dz2 Cor( 3d) 1.99998 224 Ag 18 dz2 Val( 4d) 1.83846 225 Ag 19 S Cor( 1S) 2.00000 226 Ag 19 S Cor( 2S) 2.00000 227 Ag 19 S Cor( 3S) 1.99997 228 Ag 19 S Cor( 4S) 1.99958 229 Ag 19 S Val( 5S) 1.54320 230 Ag 19 px Cor( 2p) 2.00000 231 Ag 19 px Cor( 3p) 2.00000 232 Ag 19 px Cor( 4p) 1.99978 233 Ag 19 px Ryd( 5p) 0.10285 234 Ag 19 py Cor( 2p) 2.00000 235 Ag 19 py Cor( 3p) 1.99998 236 Ag 19 py Cor( 4p) 1.99931 237 Ag 19 py Ryd( 5p) 0.07942 238 Ag 19 pz Cor( 2p) 2.00000 239 Ag 19 pz Cor( 3p) 1.99999 240 Ag 19 pz Cor( 4p) 1.99961 241 Ag 19 pz Ryd( 5p) 0.04622 242 Ag 19 dxy Cor( 3d) 2.00000 243 Ag 19 dxy Val( 4d) 1.96154 244 Ag 19 dxz Cor( 3d) 2.00000 245 Ag 19 dxz Val( 4d) 1.90615 246 Ag 19 dyz Cor( 3d) 1.99998 247 Ag 19 dyz Val( 4d) 1.72243 248 Ag 19 dx2y2 Cor( 3d) 1.99998 249 Ag 19 dx2y2 Val( 4d) 1.83640 250 Ag 19 dz2 Cor( 3d) 2.00000 251 Ag 19 dz2 Val( 4d) 1.98525 252 Ag 20 S Cor( 2S) 2.00000 253 Ag 20 S Cor( 1S) 2.00000 254 Ag 20 S Cor( 3S) 1.99997 255 Ag 20 S Cor( 4S) 1.99966 256 Ag 20 S Val( 5S) 1.39826 257 Ag 20 px Cor( 2p) 2.00000 258 Ag 20 px Cor( 3p) 1.99999 259 Ag 20 px Cor( 4p) 1.99949 260 Ag 20 px Ryd( 5p) 0.07501 261 Ag 20 py Cor( 2p) 2.00000 262 Ag 20 py Cor( 3p) 1.99999 263 Ag 20 py Cor( 4p) 1.99959 264 Ag 20 py Ryd( 5p) 0.17865 265 Ag 20 pz Cor( 2p) 2.00000 266 Ag 20 pz Cor( 3p) 1.99998 267 Ag 20 pz Cor( 4p) 1.99921 268 Ag 20 pz Ryd( 5p) 0.07974 269 Ag 20 dxy Cor( 3d) 1.99999 270 Ag 20 dxy Val( 4d) 1.88182 271 Ag 20 dxz Cor( 3d) 1.99999 272 Ag 20 dxz Val( 4d) 1.85006 273 Ag 20 dyz Cor( 3d) 2.00000 274 Ag 20 dyz Val( 4d) 1.94453 275 Ag 20 dx2y2 Cor( 3d) 1.99999 276 Ag 20 dx2y2 Val( 4d) 1.90949 277 Ag 20 dz2 Cor( 3d) 1.99998 278 Ag 20 dz2 Val( 4d) 1.83765 279 Ag 21 S Cor( 1S) 2.00000 280 Ag 21 S Cor( 2S) 2.00000 281 Ag 21 S Cor( 3S) 1.99997 282 Ag 21 S Cor( 4S) 1.99958 283 Ag 21 S Val( 5S) 1.54249 284 Ag 21 px Cor( 2p) 2.00000 285 Ag 21 px Cor( 3p) 2.00000 286 Ag 21 px Cor( 4p) 1.99977 287 Ag 21 px Ryd( 5p) 0.10250 288 Ag 21 py Cor( 2p) 2.00000 289 Ag 21 py Cor( 3p) 1.99998 290 Ag 21 py Cor( 4p) 1.99931 291 Ag 21 py Ryd( 5p) 0.07959 292 Ag 21 pz Cor( 2p) 2.00000 293 Ag 21 pz Cor( 3p) 1.99999 294 Ag 21 pz Cor( 4p) 1.99961 295 Ag 21 pz Ryd( 5p) 0.04638 296 Ag 21 dxy Cor( 3d) 2.00000 297 Ag 21 dxy Val( 4d) 1.95889 298 Ag 21 dxz Cor( 3d) 2.00000 299 Ag 21 dxz Val( 4d) 1.90473 300 Ag 21 dyz Cor( 3d) 1.99998 301 Ag 21 dyz Val( 4d) 1.72364 302 Ag 21 dx2y2 Cor( 3d) 1.99998 303 Ag 21 dx2y2 Val( 4d) 1.83944 304 Ag 21 dz2 Cor( 3d) 2.00000 305 Ag 21 dz2 Val( 4d) 1.98524 WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 13 2 low occupancy (<1.9990e) core orbitals found on Ag 14 2 low occupancy (<1.9990e) core orbitals found on Ag 15 2 low occupancy (<1.9990e) core orbitals found on Ag 16 2 low occupancy (<1.9990e) core orbitals found on Ag 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.14601 35.99739 10.51418 0.34243 46.85399 N 2 -0.30555 1.99993 5.30562 0.00000 7.30555 C 3 0.11360 1.99994 3.88646 0.00000 5.88640 C 4 0.11358 1.99994 3.88647 0.00000 5.88642 C 5 -0.05550 1.99995 4.05555 0.00000 6.05550 C 6 -0.05551 1.99995 4.05555 0.00000 6.05551 C 7 0.01664 1.99995 3.98341 0.00000 5.98336 H 8 0.06055 0.00000 0.93945 0.00000 0.93945 H 9 0.06050 0.00000 0.93950 0.00000 0.93950 H 10 0.05830 0.00000 0.94170 0.00000 0.94170 H 11 0.05829 0.00000 0.94171 0.00000 0.94171 H 12 0.05576 0.00000 0.94424 0.00000 0.94424 Ag 13 0.26888 35.99645 10.30787 0.42681 46.73112 Ag 14 0.03285 35.99619 10.40193 0.56903 46.96715 Ag 15 0.03332 35.99619 10.40182 0.56868 46.96668 Ag 16 0.03357 35.99619 10.40122 0.56903 46.96643 Ag 17 0.03340 35.99620 10.40168 0.56872 46.96660 Ag 18 -0.15292 35.99784 10.82215 0.33293 47.15292 Ag 19 -0.18164 35.99818 10.95498 0.22849 47.18164 Ag 20 -0.15304 35.99784 10.82180 0.33341 47.15304 Ag 21 -0.18108 35.99817 10.95444 0.22847 47.18108 ======================================================================= * Total * 0.00000 371.97030 135.86172 4.16798 512.00000 Natural Population -------------------------------------------------------- Core 371.97030 ( 99.9920% of 372) Valence 135.86172 ( 97.0441% of 140) Natural Minimal Basis 507.83202 ( 99.1859% of 512) Natural Rydberg Basis 4.16798 ( 0.8141% of 512) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.10)4d( 9.42)5p( 0.34) N 2 [core]2S( 1.52)2p( 3.79) C 3 [core]2S( 1.08)2p( 2.81) C 4 [core]2S( 1.08)2p( 2.81) C 5 [core]2S( 1.09)2p( 2.97) C 6 [core]2S( 1.09)2p( 2.97) C 7 [core]2S( 1.09)2p( 2.89) H 8 1S( 0.94) H 9 1S( 0.94) H 10 1S( 0.94) H 11 1S( 0.94) H 12 1S( 0.94) Ag 13 [core]5S( 0.84)4d( 9.47)5p( 0.43) Ag 14 [core]5S( 1.02)4d( 9.38)5p( 0.57) Ag 15 [core]5S( 1.02)4d( 9.38)5p( 0.57) Ag 16 [core]5S( 1.02)4d( 9.38)5p( 0.57) Ag 17 [core]5S( 1.02)4d( 9.38)5p( 0.57) Ag 18 [core]5S( 1.40)4d( 9.42)5p( 0.33) Ag 19 [core]5S( 1.54)4d( 9.41)5p( 0.23) Ag 20 [core]5S( 1.40)4d( 9.42)5p( 0.33) Ag 21 [core]5S( 1.54)4d( 9.41)5p( 0.23) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 498.91870 13.08130 186 39 0 31 23 32 0.44 2(2) 1.90 497.40326 14.59674 186 41 0 29 27 32 0.69 3(3) 1.90 497.77720 14.22280 186 38 0 32 25 33 0.49 4(4) 1.90 497.77907 14.22093 186 39 0 31 24 33 0.49 5(5) 1.90 496.56929 15.43071 186 40 0 30 27 32 0.68 6(6) 1.90 495.82688 16.17312 186 39 0 31 25 32 0.68 7(7) 1.90 496.75223 15.24777 186 40 0 30 27 32 0.69 8(8) 1.90 496.89653 15.10347 186 40 0 30 27 32 0.68 9(9) 1.90 497.18088 14.81912 186 39 0 31 26 32 0.68 10(1) 1.80 501.03042 10.96958 186 21 0 49 13 28 0.69 11(2) 1.80 500.93586 11.06414 186 23 0 47 11 30 0.69 12(3) 1.80 501.08143 10.91857 186 23 0 47 13 30 0.69 13(4) 1.80 501.08143 10.91857 186 23 0 47 13 30 0.69 14(1) 1.70 502.00723 9.99277 186 16 0 54 5 29 0.68 15(2) 1.70 502.00948 9.99052 186 16 0 54 5 29 0.68 16(3) 1.70 502.00809 9.99191 186 16 0 54 5 29 0.68 17(4) 1.70 502.00948 9.99052 186 16 0 54 5 29 0.68 18(1) 1.60 503.25143 8.74857 186 18 0 52 1 29 0.68 19(2) 1.60 503.24978 8.75022 186 18 0 52 1 29 0.68 20(3) 1.60 503.25143 8.74857 186 18 0 52 1 29 0.68 21(1) 1.50 503.15829 8.84171 186 18 0 52 1 28 0.69 22(2) 1.50 503.25143 8.74857 186 18 0 52 1 29 0.68 23(3) 1.50 503.15661 8.84339 186 18 0 52 1 29 0.69 24(4) 1.50 503.24978 8.75022 186 18 0 52 1 29 0.68 25(5) 1.50 503.15820 8.84180 186 18 0 52 1 28 0.69 26(6) 1.50 503.25143 8.74857 186 18 0 52 1 29 0.68 27(1) 1.60 503.25143 8.74857 186 18 0 52 1 29 0.68 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 13 2 low occupancy (<1.9990e) core orbitals found on Ag 14 2 low occupancy (<1.9990e) core orbitals found on Ag 15 2 low occupancy (<1.9990e) core orbitals found on Ag 16 2 low occupancy (<1.9990e) core orbitals found on Ag 17 -------------------------------------------------------- Core 371.96988 ( 99.992% of 372) Valence Lewis 131.28155 ( 93.773% of 140) ================== ============================ Total Lewis 503.25143 ( 98.291% of 512) ----------------------------------------------------- Valence non-Lewis 4.80276 ( 0.938% of 512) Rydberg non-Lewis 3.94581 ( 0.771% of 512) ================== ============================ Total non-Lewis 8.74857 ( 1.709% of 512) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98163) BD ( 1) N 2 - C 3 ( 56.82%) 0.7538* N 2 s( 26.21%)p 2.81( 73.79%) -0.0002 0.5120 -0.4896 0.7058 -0.0067 ( 43.18%) 0.6571* C 3 s( 31.51%)p 2.17( 68.49%) 0.0001 0.5614 0.3943 -0.7275 0.0074 2. (1.72581) BD ( 2) N 2 - C 3 ( 58.85%) 0.7671* N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0112 0.9999 ( 41.15%) 0.6415* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0022 0.0114 0.9999 3. (1.98163) BD ( 1) N 2 - C 4 ( 56.82%) 0.7538* N 2 s( 26.21%)p 2.81( 73.79%) -0.0002 0.5120 -0.4859 -0.7083 0.0092 ( 43.18%) 0.6571* C 4 s( 31.51%)p 2.17( 68.49%) 0.0001 0.5614 0.3905 0.7296 -0.0091 4. (1.99019) BD ( 1) C 3 - C 5 ( 50.30%) 0.7092* C 3 s( 35.32%)p 1.83( 64.68%) 0.0001 0.5943 -0.8039 0.0228 0.0016 ( 49.70%) 0.7050* C 5 s( 33.57%)p 1.98( 66.43%) 0.0000 0.5794 0.8149 -0.0155 -0.0018 5. (1.98999) BD ( 1) C 3 - H 8 ( 53.20%) 0.7294* C 3 s( 33.17%)p 2.01( 66.83%) -0.0001 0.5759 0.4452 0.6856 -0.0088 ( 46.80%) 0.6841* H 8 s(100.00%) 1.0000 6. (1.99019) BD ( 1) C 4 - C 6 ( 50.30%) 0.7092* C 4 s( 35.32%)p 1.83( 64.68%) 0.0001 0.5943 -0.8038 -0.0270 0.0022 ( 49.70%) 0.7050* C 6 s( 33.57%)p 1.98( 66.43%) 0.0000 0.5794 0.8148 0.0197 -0.0022 7. (1.64510) BD ( 2) C 4 - C 6 ( 47.87%) 0.6919* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 0.0112 0.9999 ( 52.13%) 0.7220* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 8. (1.98999) BD ( 1) C 4 - H 9 ( 53.20%) 0.7294* C 4 s( 33.17%)p 2.01( 66.83%) -0.0001 0.5759 0.4488 -0.6833 0.0066 ( 46.80%) 0.6841* H 9 s(100.00%) 1.0000 9. (1.98820) BD ( 1) C 5 - C 7 ( 49.91%) 0.7065* C 5 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4272 -0.6915 0.0088 ( 50.09%) 0.7077* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.3983 0.7081 -0.0090 10. (1.62846) BD ( 2) C 5 - C 7 ( 52.89%) 0.7272* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 ( 47.11%) 0.6864* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 11. (1.98878) BD ( 1) C 5 - H 10 ( 52.91%) 0.7274* C 5 s( 32.51%)p 2.08( 67.49%) 0.0000 0.5701 -0.3916 0.7221 -0.0072 ( 47.09%) 0.6863* H 10 s(100.00%) 1.0000 12. (1.98820) BD ( 1) C 6 - C 7 ( 49.91%) 0.7065* C 6 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4309 0.6892 -0.0067 ( 50.09%) 0.7077* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.4021 -0.7060 0.0070 13. (1.98878) BD ( 1) C 6 - H 11 ( 52.91%) 0.7274* C 6 s( 32.51%)p 2.08( 67.49%) 0.0000 0.5701 -0.3878 -0.7242 0.0091 ( 47.09%) 0.6863* H 11 s(100.00%) 1.0000 14. (1.98938) BD ( 1) C 7 - H 12 ( 52.81%) 0.7267* C 7 s( 32.03%)p 2.12( 67.97%) 0.0000 0.5660 -0.8244 -0.0022 0.0020 ( 47.19%) 0.6870* H 12 s(100.00%) 1.0000 15. (1.62391) BD ( 1)Ag 13 -Ag 18 ( 18.50%) 0.4301*Ag 13 s( 46.79%)p 1.07( 49.89%)d 0.07( 3.32%) 0.0000 0.0000 -0.0001 0.0001 0.6841 0.0000 0.0005 0.0011 0.0106 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0028 0.7062 0.0000 -0.0001 0.0005 0.0359 0.0000 0.0002 0.0000 -0.0151 -0.0001 0.1779 ( 81.50%) 0.9028*Ag 18 s( 89.49%)p 0.01( 0.62%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0002 0.9460 0.0000 0.0006 0.0016 -0.0145 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0003 -0.0775 0.0000 0.0006 0.0000 0.0815 0.0000 0.0004 0.0000 0.0962 0.0000 0.2881 16. (1.62454) BD ( 1)Ag 13 -Ag 20 ( 18.48%) 0.4298*Ag 13 s( 46.81%)p 1.07( 49.87%)d 0.07( 3.32%) 0.0000 0.0000 -0.0001 0.0001 0.6842 0.0000 0.0005 0.0011 0.0129 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0006 -0.0028 -0.7061 0.0000 -0.0001 -0.0005 -0.0369 0.0000 -0.0003 0.0000 -0.0150 -0.0001 0.1777 ( 81.52%) 0.9029*Ag 20 s( 89.57%)p 0.01( 0.62%)d 0.11( 9.82%) 0.0000 0.0000 0.0000 0.0002 0.9464 0.0000 0.0006 0.0016 -0.0145 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0003 0.0772 0.0000 0.0007 0.0000 -0.0803 0.0000 -0.0012 0.0000 0.0966 0.0000 0.2871 17. (1.73448) BD ( 1)Ag 14 -Ag 21 ( 28.81%) 0.5368*Ag 14 s( 85.19%)p 0.14( 12.26%)d 0.03( 2.54%) 0.0000 0.0000 -0.0003 -0.0009 0.9230 0.0000 -0.0001 -0.0005 0.0368 0.0000 -0.0004 -0.0022 -0.3140 0.0000 -0.0007 -0.0022 0.1505 -0.0002 -0.0144 0.0002 -0.0484 0.0000 -0.0776 -0.0003 -0.1126 -0.0002 -0.0646 ( 71.19%) 0.8437*Ag 21 s( 72.56%)p 0.01( 0.83%)d 0.37( 26.61%) 0.0000 0.0000 0.0001 0.0005 0.8518 0.0000 0.0001 0.0001 -0.0378 0.0000 -0.0003 -0.0008 0.0787 0.0000 -0.0004 -0.0015 -0.0250 0.0000 -0.2041 0.0000 0.0195 0.0000 -0.0751 0.0001 -0.4653 0.0000 0.0442 18. (1.73511) BD ( 1)Ag 17 -Ag 19 ( 28.81%) 0.5368*Ag 17 s( 85.18%)p 0.14( 12.27%)d 0.03( 2.55%) 0.0000 0.0000 -0.0003 -0.0009 0.9229 0.0000 -0.0001 -0.0006 0.0330 0.0000 0.0004 0.0022 0.3141 0.0000 -0.0007 -0.0021 0.1515 0.0002 0.0119 0.0002 -0.0489 0.0000 0.0779 -0.0003 -0.1132 -0.0002 -0.0642 ( 71.19%) 0.8437*Ag 19 s( 72.47%)p 0.01( 0.83%)d 0.37( 26.70%) 0.0000 0.0000 0.0001 0.0005 0.8513 0.0000 0.0001 0.0001 -0.0370 0.0000 0.0003 0.0008 -0.0792 0.0000 -0.0004 -0.0015 -0.0252 0.0000 0.1938 0.0000 0.0189 0.0000 0.0770 0.0001 -0.4704 0.0000 0.0443 19. (2.00000) CR ( 1)Ag 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 2)Ag 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99996) CR ( 3)Ag 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99955) CR ( 4)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0003 23. (2.00000) CR ( 5)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 6)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99905) CR ( 7)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 26. (2.00000) CR ( 8)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 9)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99942) CR (10)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR (11)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99998) CR (12)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99947) CR (13)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR (14)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR (15)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR (16)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 35. (2.00000) CR (17)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 36. (2.00000) CR (18)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 37. (1.99993) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0005 0.0000 0.0000 38. (1.99994) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 0.0001 0.0000 39. (1.99994) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0001 0.0000 40. (1.99995) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 41. (1.99995) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 42. (1.99995) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 -0.0001 0.0000 0.0000 43. (2.00000) CR ( 1)Ag 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (2.00000) CR ( 2)Ag 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99997) CR ( 3)Ag 13 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 46. (1.99957) CR ( 4)Ag 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0006 47. (2.00000) CR ( 5)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99998) CR ( 6)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99905) CR ( 7)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0005 50. (2.00000) CR ( 8)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 9)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99928) CR (10)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (2.00000) CR (11)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99999) CR (12)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99851) CR (13)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0040 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (2.00000) CR (14)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR (15)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR (16)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 59. (2.00000) CR (17)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 60. (1.99998) CR (18)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 61. (2.00000) CR ( 1)Ag 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 2)Ag 14 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99997) CR ( 3)Ag 14 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 64. (1.99954) CR ( 4)Ag 14 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 65. (2.00000) CR ( 5)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 6)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99908) CR ( 7)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0006 0.0000 -0.0005 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 68. (2.00000) CR ( 8)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99999) CR ( 9)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99873) CR (10)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0007 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0004 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0002 71. (2.00000) CR (11)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99998) CR (12)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 73. (1.99891) CR (13)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 1.0000 0.0004 0.0000 0.0005 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0001 0.0000 -0.0003 74. (1.99999) CR (14)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.99999) CR (15)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 76. (1.99999) CR (16)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99999) CR (17)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 78. (1.99999) CR (18)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 79. (2.00000) CR ( 1)Ag 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (2.00000) CR ( 2)Ag 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99997) CR ( 3)Ag 15 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 82. (1.99954) CR ( 4)Ag 15 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 83. (2.00000) CR ( 5)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99999) CR ( 6)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 85. (1.99908) CR ( 7)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0005 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0002 86. (2.00000) CR ( 8)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99999) CR ( 9)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99874) CR (10)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0002 0.0000 0.0003 89. (2.00000) CR (11)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99998) CR (12)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 91. (1.99893) CR (13)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0005 0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0003 0.0000 0.0002 92. (1.99999) CR (14)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99999) CR (15)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 94. (1.99999) CR (16)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. (1.99999) CR (17)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 96. (1.99999) CR (18)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 97. (2.00000) CR ( 1)Ag 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (2.00000) CR ( 2)Ag 16 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (1.99997) CR ( 3)Ag 16 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 100. (1.99954) CR ( 4)Ag 16 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 101. (2.00000) CR ( 5)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. (1.99999) CR ( 6)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 103. (1.99908) CR ( 7)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0005 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 104. (2.00000) CR ( 8)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (1.99999) CR ( 9)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (1.99874) CR (10)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0003 107. (2.00000) CR (11)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (1.99998) CR (12)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 109. (1.99893) CR (13)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0002 110. (1.99999) CR (14)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (1.99999) CR (15)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 112. (1.99999) CR (16)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (1.99999) CR (17)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 114. (1.99999) CR (18)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 -0.0001 115. (2.00000) CR ( 1)Ag 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. (2.00000) CR ( 2)Ag 17 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (1.99997) CR ( 3)Ag 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 118. (1.99954) CR ( 4)Ag 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 119. (2.00000) CR ( 5)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (1.99999) CR ( 6)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 121. (1.99908) CR ( 7)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0006 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 122. (2.00000) CR ( 8)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123. (1.99999) CR ( 9)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 124. (1.99874) CR (10)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0007 0.0000 0.0000 0.0000 0.0003 0.0000 0.0004 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0002 125. (2.00000) CR (11)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 126. (1.99998) CR (12)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 127. (1.99891) CR (13)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 1.0000 0.0004 0.0000 -0.0005 0.0000 -0.0003 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0003 128. (1.99999) CR (14)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 129. (1.99999) CR (15)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 130. (1.99999) CR (16)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 131. (1.99999) CR (17)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 132. (1.99999) CR (18)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 133. (2.00000) CR ( 1)Ag 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 134. (2.00000) CR ( 2)Ag 18 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 135. (1.99997) CR ( 3)Ag 18 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 136. (1.99966) CR ( 4)Ag 18 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0001 137. (2.00000) CR ( 5)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 138. (1.99998) CR ( 6)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 139. (1.99948) CR ( 7)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 140. (2.00000) CR ( 8)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (1.99999) CR ( 9)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 142. (1.99960) CR (10)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 143. (2.00000) CR (11)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (1.99998) CR (12)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 145. (1.99920) CR (13)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 146. (1.99999) CR (14)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (1.99999) CR (15)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 148. (2.00000) CR (16)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (1.99999) CR (17)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 1.0000 0.0001 0.0000 -0.0001 150. (1.99998) CR (18)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 1.0000 -0.0001 151. (2.00000) CR ( 1)Ag 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (2.00000) CR ( 2)Ag 19 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (1.99997) CR ( 3)Ag 19 s(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 154. (1.99958) CR ( 4)Ag 19 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 155. (2.00000) CR ( 5)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (2.00000) CR ( 6)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 157. (1.99978) CR ( 7)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 158. (2.00000) CR ( 8)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (1.99998) CR ( 9)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 160. (1.99929) CR (10)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0002 161. (2.00000) CR (11)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (1.99999) CR (12)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0005 0.0000 -0.0002 0.0000 0.0000 163. (1.99961) CR (13)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0003 0.0000 -0.0003 0.0000 -0.0006 0.0000 -0.0007 0.0000 0.0001 164. (2.00000) CR (14)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 165. (2.00000) CR (15)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 166. (1.99998) CR (16)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 167. (1.99998) CR (17)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 168. (2.00000) CR (18)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 169. (2.00000) CR ( 1)Ag 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (2.00000) CR ( 2)Ag 20 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (1.99997) CR ( 3)Ag 20 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 172. (1.99966) CR ( 4)Ag 20 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0001 173. (2.00000) CR ( 5)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 174. (1.99998) CR ( 6)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 175. (1.99948) CR ( 7)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 176. (2.00000) CR ( 8)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (1.99999) CR ( 9)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 178. (1.99959) CR (10)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 179. (2.00000) CR (11)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (1.99998) CR (12)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 181. (1.99920) CR (13)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 182. (1.99999) CR (14)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (1.99999) CR (15)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 184. (2.00000) CR (16)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 185. (1.99999) CR (17)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0001 0.0000 -0.0001 186. (1.99998) CR (18)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 1.0000 -0.0001 187. (2.00000) CR ( 1)Ag 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (2.00000) CR ( 2)Ag 21 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 189. (1.99997) CR ( 3)Ag 21 s(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 190. (1.99958) CR ( 4)Ag 21 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 191. (2.00000) CR ( 5)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 192. (2.00000) CR ( 6)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 193. (1.99977) CR ( 7)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 194. (2.00000) CR ( 8)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 195. (1.99998) CR ( 9)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 196. (1.99930) CR (10)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0002 197. (2.00000) CR (11)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 198. (1.99999) CR (12)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0005 0.0000 -0.0002 0.0000 0.0000 199. (1.99961) CR (13)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0006 0.0000 -0.0007 0.0000 0.0001 200. (2.00000) CR (14)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 201. (2.00000) CR (15)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 202. (1.99998) CR (16)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 203. (1.99998) CR (17)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 204. (2.00000) CR (18)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 205. (1.99042) LP ( 1)Ag 1 s( 0.04%)p 0.09( 0.00%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.0000 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.0000 0.0006 0.0000 0.0019 0.0000 -0.5338 0.0000 -0.8454 206. (1.95626) LP ( 2)Ag 1 s( 10.75%)p 0.04( 0.39%)d 8.27( 88.86%) 0.0000 0.0000 0.0000 -0.0005 0.3279 0.0000 0.0000 -0.0011 -0.0627 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0079 0.0000 -0.0014 0.0000 0.0023 0.0000 -0.7934 0.0000 0.5089 207. (1.91683) LP ( 3)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.0000 0.0048 -0.0001 -1.0000 0.0000 -0.0029 0.0000 -0.0004 208. (1.90966) LP ( 4)Ag 1 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0006 -0.0596 0.0000 0.0000 0.0000 -0.0001 0.0001 0.9982 0.0000 -0.0022 0.0000 0.0063 0.0000 -0.0095 0.0000 -0.0001 209. (1.77277) LP ( 5)Ag 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0004 -0.0002 -0.0265 0.0000 -0.0022 0.0001 -0.9996 0.0000 -0.0048 0.0000 0.0010 0.0000 -0.0014 210. (1.02300) LP ( 6)Ag 1 s( 86.12%)p 0.05( 4.29%)d 0.11( 9.59%) 0.0000 0.0000 0.0000 0.0000 0.9280 0.0000 0.0000 0.0000 0.2071 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0003 0.0000 0.0015 0.0000 0.0007 0.0000 0.0002 0.0000 0.2703 0.0000 -0.1510 211. (1.85935) LP ( 1) N 2 s( 47.57%)p 1.10( 52.43%) 0.0005 0.6897 0.7241 0.0019 -0.0017 212. (1.97789) LP ( 1)Ag 13 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 0.0000 0.0000 -0.0001 0.0001 0.0058 0.0000 0.0000 -0.0004 0.0358 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0093 0.0000 0.0015 0.0000 -0.0028 0.0000 0.9975 0.0000 0.0597 213. (1.92850) LP ( 2)Ag 13 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0007 -0.0592 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0000 -0.0010 0.0000 0.0132 0.0000 0.0095 0.0000 -0.0039 214. (1.90363) LP ( 3)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0006 0.0000 0.0132 0.0000 -0.0179 -0.0001 0.9997 0.0000 0.0032 0.0000 -0.0094 215. (1.86578) LP ( 4)Ag 13 s( 6.29%)p 0.06( 0.37%)d14.85( 93.35%) 0.0000 0.0000 0.0000 -0.0006 0.2507 0.0000 0.0001 -0.0001 0.0606 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0044 0.0000 0.0359 0.0000 -0.0094 0.0000 0.0539 -0.0002 -0.9639 216. (1.84642) LP ( 5)Ag 13 s( 0.01%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0010 0.0515 0.0000 0.0009 0.0002 -0.9979 0.0000 -0.0183 0.0000 0.0034 0.0000 -0.0345 217. (1.96477) LP ( 1)Ag 14 s( 0.08%)p 4.48( 0.34%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0275 0.0000 0.0000 0.0004 -0.0337 0.0000 0.0000 -0.0005 0.0423 0.0000 0.0000 -0.0002 0.0213 0.0000 -0.0818 0.0000 0.3899 0.0000 -0.7136 0.0000 0.5502 0.0000 -0.1586 218. (1.93528) LP ( 2)Ag 14 s( 0.26%)p 2.14( 0.55%)d99.99( 99.19%) 0.0000 0.0000 -0.0001 -0.0003 0.0507 0.0000 0.0000 -0.0006 0.0426 0.0000 0.0000 -0.0005 0.0137 0.0000 0.0000 0.0006 -0.0592 0.0000 -0.8206 0.0000 0.1619 0.0000 0.0602 0.0000 -0.0024 0.0001 0.5374 219. (1.88600) LP ( 3)Ag 14 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0001 0.0003 -0.0266 0.0000 0.0000 -0.0002 0.0188 0.0000 -0.0001 -0.0001 -0.0253 0.0000 0.4582 0.0000 0.0702 0.0000 -0.4099 0.0000 -0.3073 0.0000 0.7218 220. (1.87874) LP ( 4)Ag 14 s( 1.35%)p 0.01( 0.01%)d73.29( 98.64%) 0.0000 0.0000 0.0001 -0.0001 0.1160 0.0000 -0.0001 0.0003 0.0024 0.0000 0.0000 0.0003 -0.0104 0.0000 -0.0002 0.0001 -0.0030 0.0000 0.2757 0.0000 0.7737 0.0000 0.5122 0.0000 0.1869 0.0000 0.1202 221. (1.74806) LP ( 5)Ag 14 s( 0.93%)p 0.29( 0.27%)d99.99( 98.80%) 0.0000 0.0000 0.0000 -0.0003 0.0966 0.0000 0.0000 -0.0003 -0.0169 0.0000 -0.0001 -0.0001 -0.0436 0.0000 -0.0001 -0.0004 0.0221 -0.0001 0.1734 0.0001 -0.4612 0.0000 0.2205 -0.0002 0.7442 0.0000 0.3780 222. (1.96460) LP ( 1)Ag 15 s( 0.04%)p 8.31( 0.36%)d99.99( 99.60%) 0.0000 0.0000 0.0000 0.0000 0.0207 0.0000 0.0000 0.0004 -0.0338 0.0000 0.0000 -0.0005 0.0450 0.0000 0.0000 0.0002 -0.0199 0.0000 -0.0860 0.0000 -0.3900 0.0000 0.7124 0.0000 0.5520 0.0000 -0.1557 223. (1.93541) LP ( 2)Ag 15 s( 0.19%)p 3.04( 0.57%)d99.99( 99.24%) 0.0000 0.0000 -0.0001 -0.0003 0.0434 0.0000 0.0000 -0.0006 0.0423 0.0000 0.0000 -0.0005 0.0159 0.0000 0.0000 -0.0006 0.0606 0.0000 -0.8192 0.0000 -0.1649 0.0000 -0.0673 0.0000 -0.0036 0.0001 0.5382 224. (1.88662) LP ( 3)Ag 15 s( 0.03%)p 7.20( 0.22%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0176 0.0000 0.0001 -0.0003 0.0275 0.0000 0.0000 0.0002 -0.0257 0.0000 -0.0001 -0.0001 -0.0288 0.0000 -0.4633 0.0000 0.0890 0.0000 -0.3977 0.0000 0.3015 0.0000 -0.7252 225. (1.87884) LP ( 4)Ag 15 s( 1.05%)p 0.01( 0.01%)d94.13( 98.94%) 0.0000 0.0000 0.0001 -0.0001 0.1025 0.0000 -0.0001 0.0003 0.0022 0.0000 0.0000 0.0003 -0.0062 0.0000 0.0002 -0.0001 0.0046 0.0000 0.2701 0.0000 -0.7725 0.0000 -0.5211 0.0000 0.1945 0.0000 0.1019 226. (1.75275) LP ( 5)Ag 15 s( 0.09%)p 0.99( 0.09%)d99.99( 99.81%) 0.0000 0.0000 0.0000 -0.0002 0.0306 0.0000 0.0000 -0.0003 -0.0196 0.0000 0.0000 0.0000 -0.0205 0.0000 0.0001 0.0003 -0.0113 0.0000 0.1738 -0.0001 0.4570 0.0000 -0.2268 -0.0001 0.7494 0.0000 0.3821 227. (1.01591) LP*( 6)Ag 15 s( 97.44%)p 0.01( 1.19%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.9871 0.0000 0.0000 0.0000 0.0304 0.0000 0.0000 0.0000 0.0569 0.0000 0.0000 0.0000 -0.0880 0.0000 0.0115 0.0000 0.0794 0.0000 0.0533 0.0000 -0.0612 0.0000 -0.0257 228. (1.96456) LP ( 1)Ag 16 s( 0.04%)p 8.05( 0.35%)d99.99( 99.60%) 0.0000 0.0000 0.0000 0.0000 0.0209 0.0000 0.0000 0.0004 -0.0332 0.0000 0.0000 0.0005 -0.0452 0.0000 0.0000 0.0002 -0.0197 0.0000 0.1004 0.0000 -0.3847 0.0000 -0.7157 0.0000 0.5486 0.0000 -0.1573 229. (1.93535) LP ( 2)Ag 16 s( 0.19%)p 3.06( 0.57%)d99.99( 99.24%) 0.0000 0.0000 -0.0001 -0.0003 0.0432 0.0000 0.0000 -0.0006 0.0426 0.0000 0.0000 0.0005 -0.0153 0.0000 0.0000 -0.0006 0.0606 0.0000 0.8196 0.0000 -0.1617 0.0000 0.0656 0.0000 -0.0216 0.0001 0.5382 230. (1.88638) LP ( 3)Ag 16 s( 0.04%)p 5.04( 0.23%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0212 0.0000 0.0001 -0.0003 0.0273 0.0000 0.0000 -0.0002 0.0264 0.0000 -0.0001 -0.0001 -0.0285 0.0000 0.4598 0.0000 0.0617 0.0000 0.4171 0.0000 0.2986 0.0000 -0.7204 231. (1.87890) LP ( 4)Ag 16 s( 1.04%)p 0.01( 0.01%)d94.79( 98.95%) 0.0000 0.0000 0.0001 -0.0001 0.1022 0.0000 -0.0001 0.0004 0.0012 0.0000 0.0000 -0.0003 0.0055 0.0000 0.0002 -0.0001 0.0057 0.0000 -0.2790 0.0000 -0.7785 0.0000 0.5016 0.0000 0.1933 0.0000 0.1288 232. (1.75255) LP ( 5)Ag 16 s( 0.09%)p 1.03( 0.09%)d99.99( 99.82%) 0.0000 0.0000 0.0000 -0.0002 0.0302 0.0000 0.0000 -0.0003 -0.0199 0.0000 0.0000 0.0000 0.0203 0.0000 0.0001 0.0003 -0.0113 0.0000 -0.1585 -0.0001 0.4568 0.0000 0.2262 -0.0001 0.7530 0.0000 0.3823 233. (1.01569) LP*( 6)Ag 16 s( 97.44%)p 0.01( 1.18%)d 0.01( 1.37%) 0.0000 0.0000 0.0000 0.0000 0.9871 0.0000 0.0000 0.0000 0.0309 0.0000 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0000 -0.0879 0.0000 -0.0130 0.0000 0.0800 0.0000 -0.0525 0.0000 -0.0610 0.0000 -0.0256 234. (1.96484) LP ( 1)Ag 17 s( 0.08%)p 4.28( 0.34%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0280 0.0000 0.0000 0.0004 -0.0329 0.0000 0.0000 0.0005 -0.0429 0.0000 0.0000 -0.0002 0.0207 0.0000 0.1003 0.0000 0.3862 0.0000 0.7152 0.0000 0.5495 0.0000 -0.1521 235. (1.93523) LP ( 2)Ag 17 s( 0.25%)p 2.20( 0.55%)d99.99( 99.19%) 0.0000 0.0000 -0.0001 -0.0003 0.0502 0.0000 0.0000 -0.0006 0.0431 0.0000 0.0000 0.0005 -0.0125 0.0000 0.0000 0.0006 -0.0594 0.0000 0.8204 0.0000 0.1550 0.0000 -0.0648 0.0000 -0.0240 0.0001 0.5386 236. (1.88629) LP ( 3)Ag 17 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0001 -0.0003 0.0264 0.0000 0.0000 -0.0003 0.0194 0.0000 0.0001 0.0001 0.0253 0.0000 0.4611 0.0000 -0.0582 0.0000 -0.4153 0.0000 0.2997 0.0000 -0.7211 237. (1.87882) LP ( 4)Ag 17 s( 1.35%)p 0.01( 0.01%)d72.90( 98.63%) 0.0000 0.0000 0.0001 -0.0001 0.1163 0.0000 -0.0001 0.0003 0.0023 0.0000 0.0000 -0.0002 0.0104 0.0000 -0.0002 0.0001 -0.0035 0.0000 -0.2740 0.0000 0.7785 0.0000 -0.5027 0.0000 0.1883 0.0000 0.1302 238. (1.74789) LP ( 5)Ag 17 s( 0.94%)p 0.28( 0.27%)d99.99( 98.80%) 0.0000 0.0000 0.0000 -0.0003 0.0969 0.0000 0.0000 -0.0003 -0.0178 0.0000 0.0001 0.0001 0.0430 0.0000 -0.0001 -0.0004 0.0222 0.0000 -0.1593 0.0001 -0.4603 0.0000 -0.2255 -0.0002 0.7468 0.0000 0.3770 239. (1.98675) LP ( 1)Ag 18 s( 3.07%)p 0.05( 0.14%)d31.50( 96.79%) 0.0000 0.0000 0.0000 -0.0003 0.1753 0.0000 -0.0001 0.0004 -0.0368 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0004 0.0056 0.0000 -0.0145 -0.0001 -0.5260 0.0000 0.0074 0.0000 -0.8168 0.0000 -0.1544 240. (1.98331) LP ( 2)Ag 18 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0002 -0.0107 0.0000 0.0000 0.0000 0.0001 0.0000 0.5272 0.0000 -0.0034 0.0000 -0.8495 0.0000 -0.0138 0.0000 -0.0026 241. (1.88423) LP ( 3)Ag 18 s( 5.20%)p 0.00( 0.01%)d18.22( 94.79%) 0.0000 0.0000 0.0000 0.0000 0.2281 0.0000 0.0003 0.0001 0.0079 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0001 0.0030 0.0000 -0.0023 0.0001 0.4671 0.0000 0.0014 0.0001 -0.0915 -0.0002 -0.8493 242. (1.84345) LP ( 4)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0050 0.0000 0.0000 0.0000 0.0001 0.0001 0.8495 0.0000 0.0026 0.0001 0.5274 0.0000 -0.0123 0.0000 0.0013 243. (1.77090) LP ( 5)Ag 18 s( 1.66%)p 0.01( 0.01%)d59.10( 98.32%) 0.0000 0.0000 0.0002 0.0004 0.1290 0.0000 0.0000 0.0002 -0.0068 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0001 -0.0090 0.0000 0.0099 0.0003 -0.7055 0.0000 0.0015 -0.0003 0.5604 0.0001 -0.4139 244. (1.99211) LP ( 1)Ag 19 s( 1.59%)p 0.11( 0.18%)d61.61( 98.23%) 0.0000 0.0000 0.0000 0.0000 0.1263 0.0000 0.0000 -0.0001 0.0226 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 0.0000 0.0001 0.0000 0.2554 0.0000 0.0016 0.0000 0.0030 0.0000 0.2391 0.0000 -0.9273 245. (1.98461) LP ( 2)Ag 19 s( 2.15%)p 0.03( 0.05%)d45.43( 97.79%) 0.0000 0.0000 0.0000 0.0000 0.1467 0.0000 0.0000 0.0004 -0.0149 0.0000 0.0000 0.0001 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9378 0.0000 0.0032 0.0000 -0.0008 0.0000 -0.1487 0.0000 -0.2763 246. (1.96416) LP ( 3)Ag 19 s( 22.89%)p 0.00( 0.03%)d 3.37( 77.07%) 0.0000 0.0000 0.0001 -0.0002 0.4785 0.0000 0.0000 0.0001 -0.0048 0.0000 -0.0001 0.0008 0.0173 0.0000 0.0000 0.0000 0.0001 0.0000 -0.1290 0.0000 0.0022 0.0000 -0.0023 0.0001 0.8331 0.0000 0.2450 247. (1.92599) LP ( 4)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 -0.0066 0.0000 0.0041 -0.0001 0.9556 0.0000 -0.2944 0.0000 -0.0041 0.0000 0.0011 248. (1.70777) LP ( 5)Ag 19 s( 0.47%)p 0.84( 0.40%)d99.99( 99.13%) 0.0000 0.0000 0.0000 0.0000 0.0686 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 -0.0060 0.0000 -0.0005 -0.0007 0.0627 0.0000 0.0166 0.0000 -0.2928 -0.0001 -0.9507 0.0000 -0.0386 0.0000 0.0001 249. (1.98661) LP ( 1)Ag 20 s( 3.07%)p 0.05( 0.14%)d31.50( 96.79%) 0.0000 0.0000 0.0000 -0.0003 0.1753 0.0000 -0.0001 0.0004 -0.0369 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0004 -0.0053 0.0000 -0.0072 0.0001 0.5285 0.0000 0.0029 0.0000 -0.8149 0.0000 -0.1564 250. (1.98330) LP ( 2)Ag 20 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.5245 0.0000 -0.0030 0.0000 0.8513 0.0000 -0.0036 0.0000 0.0011 251. (1.88293) LP ( 3)Ag 20 s( 5.16%)p 0.00( 0.01%)d18.36( 94.83%) 0.0000 0.0000 0.0000 0.0000 0.2273 0.0000 0.0003 0.0001 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0001 -0.0035 0.0000 0.0003 -0.0001 -0.4698 0.0000 -0.0012 0.0001 -0.0934 -0.0002 -0.8479 252. (1.84329) LP ( 4)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.8513 0.0000 -0.0009 0.0001 0.5245 0.0000 0.0091 0.0000 -0.0013 253. (1.77117) LP ( 5)Ag 20 s( 1.63%)p 0.01( 0.01%)d60.33( 98.36%) 0.0000 0.0000 0.0002 0.0004 0.1277 0.0000 0.0000 0.0002 -0.0069 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0001 0.0088 0.0000 0.0067 -0.0003 0.7021 0.0000 0.0012 -0.0003 0.5629 0.0001 -0.4168 254. (1.99210) LP ( 1)Ag 21 s( 1.58%)p 0.11( 0.18%)d62.13( 98.24%) 0.0000 0.0000 0.0000 0.0000 0.1257 0.0000 0.0000 -0.0001 0.0230 0.0000 0.0000 0.0000 -0.0355 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2514 0.0000 0.0065 0.0000 0.0010 0.0000 0.2448 0.0000 -0.9270 255. (1.98454) LP ( 2)Ag 21 s( 2.09%)p 0.03( 0.05%)d46.80( 97.86%) 0.0000 0.0000 0.0000 0.0000 0.1446 0.0000 0.0000 0.0004 -0.0146 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 0.0000 0.0002 0.0000 0.9331 0.0000 -0.0145 0.0000 -0.0038 0.0000 -0.1729 0.0000 -0.2789 256. (1.96399) LP ( 3)Ag 21 s( 22.87%)p 0.00( 0.03%)d 3.37( 77.10%) 0.0000 0.0000 0.0001 -0.0002 0.4782 0.0000 0.0000 0.0001 -0.0046 0.0000 0.0001 -0.0008 -0.0173 0.0000 0.0000 0.0000 0.0001 0.0000 0.1521 0.0000 0.0058 0.0000 -0.0012 0.0001 0.8298 0.0000 0.2433 257. (1.92621) LP ( 4)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 -0.0065 0.0000 0.0140 -0.0001 0.9518 0.0000 0.3062 0.0000 -0.0105 0.0000 0.0008 258. (1.70734) LP ( 5)Ag 21 s( 0.47%)p 0.84( 0.40%)d99.99( 99.13%) 0.0000 0.0000 0.0000 0.0000 0.0689 0.0000 0.0000 0.0000 -0.0029 0.0000 0.0000 0.0000 0.0058 0.0000 -0.0005 -0.0007 0.0628 0.0000 -0.0167 0.0000 -0.3046 0.0001 0.9471 0.0000 -0.0340 0.0000 0.0035 259. (0.11606) RY*( 1)Ag 1 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0032 0.0000 0.0000 0.0000 -0.9982 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0596 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0007 0.0000 -0.0001 260. (0.09531) RY*( 2)Ag 1 s( 3.09%)p30.87( 95.31%)d 0.52( 1.60%) 0.0000 0.0000 0.0000 0.0000 0.1757 0.0000 0.0000 0.0000 -0.9763 0.0000 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0006 0.0000 0.0002 0.0000 -0.0001 0.0000 0.1116 0.0000 -0.0596 261. (0.07631) RY*( 3)Ag 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.9996 0.0000 0.0000 0.0000 -0.0265 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0001 262. (0.12801) RY*( 1)Ag 13 s( 0.10%)p99.99( 99.48%)d 4.25( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0316 0.0000 0.0000 0.0000 -0.9974 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.0388 0.0000 -0.0523 263. (0.10973) RY*( 2)Ag 13 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 -0.9982 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0592 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0004 0.0000 -0.0002 264. (0.34953) RY*( 1)Ag 14 s( 11.49%)p 7.66( 87.99%)d 0.05( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.3389 0.0000 0.0000 0.0000 -0.0025 0.0000 0.0000 0.0000 0.9192 0.0000 0.0000 0.0000 -0.1871 0.0000 0.0205 0.0000 -0.0547 0.0000 0.0251 0.0000 -0.0151 0.0000 -0.0309 265. (0.19105) RY*( 2)Ag 14 s( 0.01%)p99.99( 99.31%)d58.42( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0107 0.0000 0.0000 0.0000 0.8598 0.0000 0.0000 0.0000 -0.1029 0.0000 0.0000 0.0000 -0.4932 0.0000 0.0576 0.0000 -0.0065 0.0000 -0.0389 0.0000 0.0342 0.0000 -0.0264 266. (0.10530) RY*( 3)Ag 14 s( 0.70%)p99.99( 99.09%)d 0.30( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0835 0.0000 0.0000 0.0000 -0.5054 0.0000 0.0000 0.0000 -0.2039 0.0000 0.0000 0.0000 -0.8330 0.0000 0.0046 0.0000 -0.0113 0.0000 -0.0027 0.0000 0.0054 0.0000 -0.0436 267. (0.24074) RY*( 1)Ag 15 s( 0.08%)p99.99( 99.51%)d 5.02( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 -0.0257 0.0000 0.0000 0.0000 -0.9500 0.0000 0.0000 0.0000 -0.3031 0.0000 -0.0214 0.0000 -0.0277 0.0000 0.0455 0.0000 -0.0103 0.0000 0.0265 268. (0.19071) RY*( 2)Ag 15 s( 0.05%)p99.99( 99.27%)d12.54( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 0.8620 0.0000 0.0000 0.0000 -0.1727 0.0000 0.0000 0.0000 0.4690 0.0000 0.0563 0.0000 0.0055 0.0000 0.0431 0.0000 0.0330 0.0000 -0.0245 269. (0.10493) RY*( 3)Ag 15 s( 1.02%)p97.26( 98.78%)d 0.20( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.1008 0.0000 0.0000 0.0000 -0.5014 0.0000 0.0000 0.0000 -0.2470 0.0000 0.0000 0.0000 0.8218 0.0000 0.0042 0.0000 0.0116 0.0000 0.0060 0.0000 0.0042 0.0000 -0.0432 270. (0.24093) RY*( 1)Ag 16 s( 0.08%)p99.99( 99.51%)d 5.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0286 0.0000 0.0000 0.0000 -0.0350 0.0000 0.0000 0.0000 0.9504 0.0000 0.0000 0.0000 -0.3010 0.0000 0.0211 0.0000 -0.0272 0.0000 -0.0458 0.0000 -0.0109 0.0000 0.0263 271. (0.19080) RY*( 2)Ag 16 s( 0.05%)p99.99( 99.27%)d12.61( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0231 0.0000 0.0000 0.0000 0.8601 0.0000 0.0000 0.0000 0.1801 0.0000 0.0000 0.0000 0.4696 0.0000 -0.0557 0.0000 0.0058 0.0000 -0.0429 0.0000 0.0341 0.0000 -0.0245 272. (0.10509) RY*( 3)Ag 16 s( 1.01%)p97.82( 98.78%)d 0.21( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.1005 0.0000 0.0000 0.0000 -0.5040 0.0000 0.0000 0.0000 0.2402 0.0000 0.0000 0.0000 0.8223 0.0000 -0.0042 0.0000 0.0118 0.0000 -0.0058 0.0000 0.0041 0.0000 -0.0432 273. (0.34952) RY*( 1)Ag 17 s( 11.49%)p 7.65( 87.99%)d 0.05( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.3390 0.0000 0.0000 0.0000 0.0086 0.0000 0.0000 0.0000 -0.9185 0.0000 0.0000 0.0000 -0.1900 0.0000 -0.0207 0.0000 -0.0542 0.0000 -0.0254 0.0000 -0.0150 0.0000 -0.0311 274. (0.19092) RY*( 2)Ag 17 s( 0.01%)p99.99( 99.31%)d60.30( 0.68%) 0.0000 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0000 0.8593 0.0000 0.0000 0.0000 0.1145 0.0000 0.0000 0.0000 -0.4915 0.0000 -0.0569 0.0000 -0.0070 0.0000 0.0390 0.0000 0.0356 0.0000 -0.0262 275. (0.10519) RY*( 3)Ag 17 s( 0.70%)p99.99( 99.09%)d 0.30( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0834 0.0000 0.0000 0.0000 -0.5065 0.0000 0.0000 0.0000 0.2005 0.0000 0.0000 0.0000 -0.8332 0.0000 -0.0046 0.0000 -0.0112 0.0000 0.0029 0.0000 0.0054 0.0000 -0.0437 276. (0.17836) RY*( 1)Ag 18 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 0.9999 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0013 0.0000 0.0003 0.0000 -0.0117 0.0000 -0.0002 0.0000 -0.0001 277. (0.09982) RY*( 2)Ag 18 s( 0.43%)p99.99( 99.51%)d 0.15( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0654 0.0000 0.0000 0.0000 0.7044 0.0000 0.0000 0.0000 0.0038 0.0000 0.0000 0.0000 0.7063 0.0000 0.0000 0.0000 -0.0177 0.0000 -0.0001 0.0000 -0.0048 0.0000 0.0173 278. (0.04234) RY*( 3)Ag 18 s( 0.14%)p99.99( 99.71%)d 1.01( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0378 0.0000 0.0000 0.0000 -0.7086 0.0000 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0000 0.7036 0.0000 0.0001 0.0000 0.0200 0.0000 0.0000 0.0000 0.0294 0.0000 0.0139 279. (0.10402) RY*( 1)Ag 19 s( 0.02%)p99.99( 99.93%)d 1.89( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0158 0.0000 0.0000 0.0000 0.9513 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0000 0.0031 0.0000 -0.0203 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0024 0.0000 0.0072 280. (0.06327) RY*( 2)Ag 19 s( 0.37%)p99.99( 99.04%)d 1.64( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0604 0.0000 0.0000 0.0000 0.3046 0.0000 0.0000 0.0000 0.9474 0.0000 0.0000 0.0000 0.0031 0.0000 0.0202 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0618 0.0000 0.0419 281. (0.03973) RY*( 3)Ag 19 s( 0.03%)p99.99( 99.54%)d15.11( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0169 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 0.0000 0.9977 0.0000 0.0039 0.0000 0.0252 0.0000 0.0598 0.0000 -0.0093 0.0000 0.0010 282. (0.17840) RY*( 1)Ag 20 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0046 0.0000 0.0000 0.0000 0.9999 0.0000 0.0000 0.0000 0.0021 0.0000 0.0012 0.0000 -0.0002 0.0000 0.0118 0.0000 0.0000 0.0000 0.0000 283. (0.10004) RY*( 2)Ag 20 s( 0.42%)p99.99( 99.51%)d 0.15( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0652 0.0000 0.0000 0.0000 0.7060 0.0000 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 -0.7047 0.0000 0.0000 0.0000 0.0181 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0172 284. (0.04262) RY*( 3)Ag 20 s( 0.14%)p99.99( 99.71%)d 1.02( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0377 0.0000 0.0000 0.0000 -0.7070 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0000 0.0000 -0.7052 0.0000 0.0002 0.0000 -0.0197 0.0000 -0.0001 0.0000 0.0291 0.0000 0.0144 285. (0.10387) RY*( 1)Ag 21 s( 0.02%)p99.99( 99.93%)d 1.91( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0156 0.0000 0.0000 0.0000 0.9475 0.0000 0.0000 0.0000 0.3187 0.0000 0.0000 0.0000 0.0030 0.0000 0.0202 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0029 0.0000 0.0072 286. (0.06331) RY*( 2)Ag 21 s( 0.37%)p99.99( 99.04%)d 1.63( 0.60%) 0.0000 0.0000 0.0000 0.0000 0.0605 0.0000 0.0000 0.0000 0.3163 0.0000 0.0000 0.0000 -0.9436 0.0000 0.0000 0.0000 0.0027 0.0000 -0.0214 0.0000 0.0001 0.0000 -0.0006 0.0000 -0.0612 0.0000 0.0419 287. (0.03988) RY*( 3)Ag 21 s( 0.03%)p99.99( 99.54%)d15.42( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0000 0.0032 0.0000 0.0000 0.0000 0.9977 0.0000 -0.0042 0.0000 0.0259 0.0000 -0.0595 0.0000 -0.0095 0.0000 0.0008 288. (0.01663) BD*( 1) N 2 - C 3 ( 43.18%) 0.6571* N 2 s( 26.21%)p 2.81( 73.79%) 0.0002 -0.5120 0.4896 -0.7058 0.0067 ( 56.82%) -0.7538* C 3 s( 31.51%)p 2.17( 68.49%) -0.0001 -0.5614 -0.3943 0.7275 -0.0074 289. (0.39928) BD*( 2) N 2 - C 3 ( 41.15%) 0.6415* N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0112 -0.9999 ( 58.85%) -0.7671* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0022 -0.0114 -0.9999 290. (0.01663) BD*( 1) N 2 - C 4 ( 43.18%) 0.6571* N 2 s( 26.21%)p 2.81( 73.79%) 0.0002 -0.5120 0.4859 0.7083 -0.0092 ( 56.82%) -0.7538* C 4 s( 31.51%)p 2.17( 68.49%) -0.0001 -0.5614 -0.3905 -0.7296 0.0091 291. (0.01880) BD*( 1) C 3 - C 5 ( 49.70%) 0.7050* C 3 s( 35.32%)p 1.83( 64.68%) -0.0001 -0.5943 0.8039 -0.0228 -0.0016 ( 50.30%) -0.7092* C 5 s( 33.57%)p 1.98( 66.43%) 0.0000 -0.5794 -0.8149 0.0155 0.0018 292. (0.01527) BD*( 1) C 3 - H 8 ( 46.80%) 0.6841* C 3 s( 33.17%)p 2.01( 66.83%) 0.0001 -0.5759 -0.4452 -0.6856 0.0088 ( 53.20%) -0.7294* H 8 s(100.00%) -1.0000 293. (0.01880) BD*( 1) C 4 - C 6 ( 49.70%) 0.7050* C 4 s( 35.32%)p 1.83( 64.68%) -0.0001 -0.5943 0.8038 0.0270 -0.0022 ( 50.30%) -0.7092* C 6 s( 33.57%)p 1.98( 66.43%) 0.0000 -0.5794 -0.8148 -0.0197 0.0022 294. (0.30267) BD*( 2) C 4 - C 6 ( 52.13%) 0.7220* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 0.0112 0.9999 ( 47.87%) -0.6919* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 295. (0.01527) BD*( 1) C 4 - H 9 ( 46.80%) 0.6841* C 4 s( 33.17%)p 2.01( 66.83%) 0.0001 -0.5759 -0.4488 0.6833 -0.0066 ( 53.20%) -0.7294* H 9 s(100.00%) -1.0000 296. (0.01063) BD*( 1) C 5 - C 7 ( 50.09%) 0.7077* C 5 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4272 -0.6915 0.0088 ( 49.91%) -0.7065* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.3983 0.7081 -0.0090 297. (0.29985) BD*( 2) C 5 - C 7 ( 47.11%) 0.6864* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0113 -0.9999 ( 52.89%) -0.7272* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0113 -0.9999 298. (0.00964) BD*( 1) C 5 - H 10 ( 47.09%) 0.6863* C 5 s( 32.51%)p 2.08( 67.49%) 0.0000 -0.5701 0.3916 -0.7221 0.0072 ( 52.91%) -0.7274* H 10 s(100.00%) -1.0000 299. (0.01063) BD*( 1) C 6 - C 7 ( 50.09%) 0.7077* C 6 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4309 0.6892 -0.0067 ( 49.91%) -0.7065* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.4021 -0.7060 0.0070 300. (0.00964) BD*( 1) C 6 - H 11 ( 47.09%) 0.6863* C 6 s( 32.51%)p 2.08( 67.49%) 0.0000 -0.5701 0.3878 0.7242 -0.0091 ( 52.91%) -0.7274* H 11 s(100.00%) -1.0000 301. (0.01023) BD*( 1) C 7 - H 12 ( 47.19%) 0.6870* C 7 s( 32.03%)p 2.12( 67.97%) 0.0000 -0.5660 0.8244 0.0022 -0.0020 ( 52.81%) -0.7267* H 12 s(100.00%) -1.0000 302. (0.22933) BD*( 1)Ag 13 -Ag 18 ( 81.50%) 0.9028*Ag 13 s( 46.79%)p 1.07( 49.89%)d 0.07( 3.32%) 0.0000 0.0000 -0.0001 0.0001 0.6841 0.0000 0.0005 0.0011 0.0106 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0006 0.0028 0.7062 0.0000 -0.0001 0.0005 0.0359 0.0000 0.0002 0.0000 -0.0151 -0.0001 0.1779 ( 18.50%) -0.4301*Ag 18 s( 89.49%)p 0.01( 0.62%)d 0.11( 9.89%) 0.0000 0.0000 0.0000 0.0002 0.9460 0.0000 0.0006 0.0016 -0.0145 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0003 -0.0775 0.0000 0.0006 0.0000 0.0815 0.0000 0.0004 0.0000 0.0962 0.0000 0.2881 303. (0.22989) BD*( 1)Ag 13 -Ag 20 ( 81.52%) 0.9029*Ag 13 s( 46.81%)p 1.07( 49.87%)d 0.07( 3.32%) 0.0000 0.0000 -0.0001 0.0001 0.6842 0.0000 0.0005 0.0011 0.0129 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0006 -0.0028 -0.7061 0.0000 -0.0001 -0.0005 -0.0369 0.0000 -0.0003 0.0000 -0.0150 -0.0001 0.1777 ( 18.48%) -0.4298*Ag 20 s( 89.57%)p 0.01( 0.62%)d 0.11( 9.82%) 0.0000 0.0000 0.0000 0.0002 0.9464 0.0000 0.0006 0.0016 -0.0145 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0003 0.0772 0.0000 0.0007 0.0000 -0.0803 0.0000 -0.0012 0.0000 0.0966 0.0000 0.2871 304. (0.57948) BD*( 1)Ag 14 -Ag 21 ( 71.19%) 0.8437*Ag 14 s( 85.19%)p 0.14( 12.26%)d 0.03( 2.54%) 0.0000 0.0000 -0.0003 -0.0009 0.9230 0.0000 -0.0001 -0.0005 0.0368 0.0000 -0.0004 -0.0022 -0.3140 0.0000 -0.0007 -0.0022 0.1505 -0.0002 -0.0144 0.0002 -0.0484 0.0000 -0.0776 -0.0003 -0.1126 -0.0002 -0.0646 ( 28.81%) -0.5368*Ag 21 s( 72.56%)p 0.01( 0.83%)d 0.37( 26.61%) 0.0000 0.0000 0.0001 0.0005 0.8518 0.0000 0.0001 0.0001 -0.0378 0.0000 -0.0003 -0.0008 0.0787 0.0000 -0.0004 -0.0015 -0.0250 0.0000 -0.2041 0.0000 0.0195 0.0000 -0.0751 0.0001 -0.4653 0.0000 0.0442 305. (0.57849) BD*( 1)Ag 17 -Ag 19 ( 71.19%) 0.8437*Ag 17 s( 85.18%)p 0.14( 12.27%)d 0.03( 2.55%) 0.0000 0.0000 -0.0003 -0.0009 0.9229 0.0000 -0.0001 -0.0006 0.0330 0.0000 0.0004 0.0022 0.3141 0.0000 -0.0007 -0.0021 0.1515 0.0002 0.0119 0.0002 -0.0489 0.0000 0.0779 -0.0003 -0.1132 -0.0002 -0.0642 ( 28.81%) -0.5368*Ag 19 s( 72.47%)p 0.01( 0.83%)d 0.37( 26.70%) 0.0000 0.0000 0.0001 0.0005 0.8513 0.0000 0.0001 0.0001 -0.0370 0.0000 0.0003 0.0008 -0.0792 0.0000 -0.0004 -0.0015 -0.0252 0.0000 0.1938 0.0000 0.0189 0.0000 0.0770 0.0001 -0.4704 0.0000 0.0443 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 2 - C 3 90.5 120.8 90.4 124.7 4.0 89.5 298.5 2.3 2. BD ( 2) N 2 - C 3 90.5 120.8 0.7 77.8 90.0 0.7 78.8 90.0 3. BD ( 1) N 2 - C 4 89.4 239.5 89.4 235.6 4.0 90.6 61.8 2.3 7. BD ( 2) C 4 - C 6 89.8 181.9 0.7 78.4 90.0 0.7 78.0 90.0 9. BD ( 1) C 5 - C 7 89.4 239.6 89.4 238.3 1.3 90.6 60.6 1.0 10. BD ( 2) C 5 - C 7 89.4 239.6 0.7 78.0 90.0 0.7 78.0 90.0 12. BD ( 1) C 6 - C 7 90.5 120.7 90.5 122.0 1.3 89.5 299.7 1.0 15. BD ( 1)Ag 13 -Ag 18 4.1 180.2 1.0 359.0 5.1 -- -- -- 16. BD ( 1)Ag 13 -Ag 20 176.0 179.3 178.8 2.1 5.2 -- -- -- 211. LP ( 1) N 2 -- -- 90.1 0.1 -- -- -- -- 259. RY*( 1)Ag 1 -- -- 90.0 270.2 -- -- -- -- 262. RY*( 1)Ag 13 -- -- 90.1 180.1 -- -- -- -- 263. RY*( 2)Ag 13 -- -- 90.0 270.1 -- -- -- -- 264. RY*( 1)Ag 14 -- -- 101.5 90.2 -- -- -- -- 265. RY*( 2)Ag 14 -- -- 119.7 353.2 -- -- -- -- 266. RY*( 3)Ag 14 -- -- 146.8 202.0 -- -- -- -- 267. RY*( 1)Ag 15 -- -- 107.7 268.5 -- -- -- -- 268. RY*( 2)Ag 15 -- -- 61.9 348.7 -- -- -- -- 269. RY*( 3)Ag 15 -- -- 34.2 206.2 -- -- -- -- 270. RY*( 1)Ag 16 -- -- 107.6 92.1 -- -- -- -- 271. RY*( 2)Ag 16 -- -- 61.9 11.8 -- -- -- -- 272. RY*( 3)Ag 16 -- -- 34.2 154.5 -- -- -- -- 273. RY*( 1)Ag 17 -- -- 101.7 270.5 -- -- -- -- 274. RY*( 2)Ag 17 -- -- 119.6 7.6 -- -- -- -- 275. RY*( 3)Ag 17 -- -- 146.8 158.4 -- -- -- -- 276. RY*( 1)Ag 18 -- -- 90.0 90.3 -- -- -- -- 279. RY*( 1)Ag 19 -- -- 89.8 342.1 -- -- -- -- 282. RY*( 1)Ag 20 -- -- 89.9 90.3 -- -- -- -- 283. RY*( 2)Ag 20 -- -- 134.9 0.4 -- -- -- -- 285. RY*( 1)Ag 21 -- -- 89.8 18.6 -- -- -- -- 289. BD*( 2) N 2 - C 3 90.5 120.8 0.7 77.8 90.0 0.7 78.8 90.0 294. BD*( 2) C 4 - C 6 89.8 181.9 0.7 78.4 90.0 0.7 78.0 90.0 297. BD*( 2) C 5 - C 7 89.4 239.6 0.7 78.0 90.0 0.7 78.0 90.0 302. BD*( 1)Ag 13 -Ag 18 4.1 180.2 1.0 359.0 5.1 -- -- -- 303. BD*( 1)Ag 13 -Ag 20 176.0 179.3 178.8 2.1 5.2 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (Ag) 19. CR ( 1)Ag 1 2.00000 20. CR ( 2)Ag 1 2.00000 21. CR ( 3)Ag 1 1.99996 22. CR ( 4)Ag 1 1.99955 23. CR ( 5)Ag 1 2.00000 24. CR ( 6)Ag 1 1.99999 25. CR ( 7)Ag 1 1.99905 26. CR ( 8)Ag 1 2.00000 27. CR ( 9)Ag 1 1.99999 28. CR ( 10)Ag 1 1.99942 29. CR ( 11)Ag 1 2.00000 30. CR ( 12)Ag 1 1.99998 31. CR ( 13)Ag 1 1.99947 32. CR ( 14)Ag 1 1.99999 33. CR ( 15)Ag 1 1.99998 34. CR ( 16)Ag 1 1.99999 35. CR ( 17)Ag 1 2.00000 36. CR ( 18)Ag 1 2.00000 205. LP ( 1)Ag 1 1.99042 206. LP ( 2)Ag 1 1.95626 207. LP ( 3)Ag 1 1.91683 208. LP ( 4)Ag 1 1.90966 209. LP ( 5)Ag 1 1.77277 210. LP ( 6)Ag 1 1.02300 259. RY*( 1)Ag 1 0.11606 260. RY*( 2)Ag 1 0.09531 261. RY*( 3)Ag 1 0.07631 ------------------------------- Total Lewis 46.56631 ( 99.3860%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.28768 ( 0.6140%) ------------------------------- Total unit 1 46.85399 (100.0000%) Charge unit 1 0.14601 Molecular unit 2 (C5H5N) 1. BD ( 1) N 2 - C 3 1.98163 2. BD ( 2) N 2 - C 3 1.72581 3. BD ( 1) N 2 - C 4 1.98163 4. BD ( 1) C 3 - C 5 1.99019 5. BD ( 1) C 3 - H 8 1.98999 6. BD ( 1) C 4 - C 6 1.99019 7. BD ( 2) C 4 - C 6 1.64510 8. BD ( 1) C 4 - H 9 1.98999 9. BD ( 1) C 5 - C 7 1.98820 10. BD ( 2) C 5 - C 7 1.62846 11. BD ( 1) C 5 - H 10 1.98878 12. BD ( 1) C 6 - C 7 1.98820 13. BD ( 1) C 6 - H 11 1.98878 14. BD ( 1) C 7 - H 12 1.98938 37. CR ( 1) N 2 1.99993 38. CR ( 1) C 3 1.99994 39. CR ( 1) C 4 1.99994 40. CR ( 1) C 5 1.99995 41. CR ( 1) C 6 1.99995 42. CR ( 1) C 7 1.99995 211. LP ( 1) N 2 1.85935 288. BD*( 1) N 2 - C 3 0.01663 289. BD*( 2) N 2 - C 3 0.39928 290. BD*( 1) N 2 - C 4 0.01663 291. BD*( 1) C 3 - C 5 0.01880 292. BD*( 1) C 3 - H 8 0.01527 293. BD*( 1) C 4 - C 6 0.01880 294. BD*( 2) C 4 - C 6 0.30267 295. BD*( 1) C 4 - H 9 0.01527 296. BD*( 1) C 5 - C 7 0.01063 297. BD*( 2) C 5 - C 7 0.29985 298. BD*( 1) C 5 - H 10 0.00964 299. BD*( 1) C 6 - C 7 0.01063 300. BD*( 1) C 6 - H 11 0.00964 301. BD*( 1) C 7 - H 12 0.01023 ------------------------------- Total Lewis 40.72537 ( 97.2446%) Valence non-Lewis 1.15396 ( 2.7554%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 41.87933 (100.0000%) Charge unit 2 0.12067 Molecular unit 3 (Ag3) 15. BD ( 1)Ag 13 -Ag 18 1.62391 16. BD ( 1)Ag 13 -Ag 20 1.62454 43. CR ( 1)Ag 13 2.00000 44. CR ( 2)Ag 13 2.00000 45. CR ( 3)Ag 13 1.99997 46. CR ( 4)Ag 13 1.99957 47. CR ( 5)Ag 13 2.00000 48. CR ( 6)Ag 13 1.99998 49. CR ( 7)Ag 13 1.99905 50. CR ( 8)Ag 13 2.00000 51. CR ( 9)Ag 13 1.99999 52. CR ( 10)Ag 13 1.99928 53. CR ( 11)Ag 13 2.00000 54. CR ( 12)Ag 13 1.99999 55. CR ( 13)Ag 13 1.99851 56. CR ( 14)Ag 13 2.00000 57. CR ( 15)Ag 13 1.99999 58. CR ( 16)Ag 13 1.99999 59. CR ( 17)Ag 13 2.00000 60. CR ( 18)Ag 13 1.99998 133. CR ( 1)Ag 18 2.00000 134. CR ( 2)Ag 18 2.00000 135. CR ( 3)Ag 18 1.99997 136. CR ( 4)Ag 18 1.99966 137. CR ( 5)Ag 18 2.00000 138. CR ( 6)Ag 18 1.99998 139. CR ( 7)Ag 18 1.99948 140. CR ( 8)Ag 18 2.00000 141. CR ( 9)Ag 18 1.99999 142. CR ( 10)Ag 18 1.99960 143. CR ( 11)Ag 18 2.00000 144. CR ( 12)Ag 18 1.99998 145. CR ( 13)Ag 18 1.99920 146. CR ( 14)Ag 18 1.99999 147. CR ( 15)Ag 18 1.99999 148. CR ( 16)Ag 18 2.00000 149. CR ( 17)Ag 18 1.99999 150. CR ( 18)Ag 18 1.99998 169. CR ( 1)Ag 20 2.00000 170. CR ( 2)Ag 20 2.00000 171. CR ( 3)Ag 20 1.99997 172. CR ( 4)Ag 20 1.99966 173. CR ( 5)Ag 20 2.00000 174. CR ( 6)Ag 20 1.99998 175. CR ( 7)Ag 20 1.99948 176. CR ( 8)Ag 20 2.00000 177. CR ( 9)Ag 20 1.99999 178. CR ( 10)Ag 20 1.99959 179. CR ( 11)Ag 20 2.00000 180. CR ( 12)Ag 20 1.99998 181. CR ( 13)Ag 20 1.99920 182. CR ( 14)Ag 20 1.99999 183. CR ( 15)Ag 20 1.99999 184. CR ( 16)Ag 20 2.00000 185. CR ( 17)Ag 20 1.99999 186. CR ( 18)Ag 20 1.99998 212. LP ( 1)Ag 13 1.97789 213. LP ( 2)Ag 13 1.92850 214. LP ( 3)Ag 13 1.90363 215. LP ( 4)Ag 13 1.86578 216. LP ( 5)Ag 13 1.84642 239. LP ( 1)Ag 18 1.98675 240. LP ( 2)Ag 18 1.98331 241. LP ( 3)Ag 18 1.88423 242. LP ( 4)Ag 18 1.84345 243. LP ( 5)Ag 18 1.77090 249. LP ( 1)Ag 20 1.98661 250. LP ( 2)Ag 20 1.98330 251. LP ( 3)Ag 20 1.88293 252. LP ( 4)Ag 20 1.84329 253. LP ( 5)Ag 20 1.77117 262. RY*( 1)Ag 13 0.12801 263. RY*( 2)Ag 13 0.10973 276. RY*( 1)Ag 18 0.17836 277. RY*( 2)Ag 18 0.09982 278. RY*( 3)Ag 18 0.04234 282. RY*( 1)Ag 20 0.17840 283. RY*( 2)Ag 20 0.10004 284. RY*( 3)Ag 20 0.04262 302. BD*( 1)Ag 13 -Ag 18 0.22933 303. BD*( 1)Ag 13 -Ag 20 0.22989 ------------------------------- Total Lewis 139.69853 ( 99.0509%) Valence non-Lewis 0.45922 ( 0.3256%) Rydberg non-Lewis 0.87933 ( 0.6235%) ------------------------------- Total unit 3 141.03709 (100.0000%) Charge unit 3 -0.03709 Molecular unit 4 (Ag2) 17. BD ( 1)Ag 14 -Ag 21 1.73448 61. CR ( 1)Ag 14 2.00000 62. CR ( 2)Ag 14 2.00000 63. CR ( 3)Ag 14 1.99997 64. CR ( 4)Ag 14 1.99954 65. CR ( 5)Ag 14 2.00000 66. CR ( 6)Ag 14 1.99999 67. CR ( 7)Ag 14 1.99908 68. CR ( 8)Ag 14 2.00000 69. CR ( 9)Ag 14 1.99999 70. CR ( 10)Ag 14 1.99873 71. CR ( 11)Ag 14 2.00000 72. CR ( 12)Ag 14 1.99998 73. CR ( 13)Ag 14 1.99891 74. CR ( 14)Ag 14 1.99999 75. CR ( 15)Ag 14 1.99999 76. CR ( 16)Ag 14 1.99999 77. CR ( 17)Ag 14 1.99999 78. CR ( 18)Ag 14 1.99999 187. CR ( 1)Ag 21 2.00000 188. CR ( 2)Ag 21 2.00000 189. CR ( 3)Ag 21 1.99997 190. CR ( 4)Ag 21 1.99958 191. CR ( 5)Ag 21 2.00000 192. CR ( 6)Ag 21 2.00000 193. CR ( 7)Ag 21 1.99977 194. CR ( 8)Ag 21 2.00000 195. CR ( 9)Ag 21 1.99998 196. CR ( 10)Ag 21 1.99930 197. CR ( 11)Ag 21 2.00000 198. CR ( 12)Ag 21 1.99999 199. CR ( 13)Ag 21 1.99961 200. CR ( 14)Ag 21 2.00000 201. CR ( 15)Ag 21 2.00000 202. CR ( 16)Ag 21 1.99998 203. CR ( 17)Ag 21 1.99998 204. CR ( 18)Ag 21 2.00000 217. LP ( 1)Ag 14 1.96477 218. LP ( 2)Ag 14 1.93528 219. LP ( 3)Ag 14 1.88600 220. LP ( 4)Ag 14 1.87874 221. LP ( 5)Ag 14 1.74806 254. LP ( 1)Ag 21 1.99210 255. LP ( 2)Ag 21 1.98454 256. LP ( 3)Ag 21 1.96399 257. LP ( 4)Ag 21 1.92621 258. LP ( 5)Ag 21 1.70734 264. RY*( 1)Ag 14 0.34953 265. RY*( 2)Ag 14 0.19105 266. RY*( 3)Ag 14 0.10530 285. RY*( 1)Ag 21 0.10387 286. RY*( 2)Ag 21 0.06331 287. RY*( 3)Ag 21 0.03988 304. BD*( 1)Ag 14 -Ag 21 0.57948 ------------------------------- Total Lewis 92.71580 ( 98.4785%) Valence non-Lewis 0.57948 ( 0.6155%) Rydberg non-Lewis 0.85294 ( 0.9060%) ------------------------------- Total unit 4 94.14823 (100.0000%) Charge unit 4 -0.14823 Molecular unit 5 (Ag) 79. CR ( 1)Ag 15 2.00000 80. CR ( 2)Ag 15 2.00000 81. CR ( 3)Ag 15 1.99997 82. CR ( 4)Ag 15 1.99954 83. CR ( 5)Ag 15 2.00000 84. CR ( 6)Ag 15 1.99999 85. CR ( 7)Ag 15 1.99908 86. CR ( 8)Ag 15 2.00000 87. CR ( 9)Ag 15 1.99999 88. CR ( 10)Ag 15 1.99874 89. CR ( 11)Ag 15 2.00000 90. CR ( 12)Ag 15 1.99998 91. CR ( 13)Ag 15 1.99893 92. CR ( 14)Ag 15 1.99999 93. CR ( 15)Ag 15 1.99999 94. CR ( 16)Ag 15 1.99999 95. CR ( 17)Ag 15 1.99999 96. CR ( 18)Ag 15 1.99999 222. LP ( 1)Ag 15 1.96460 223. LP ( 2)Ag 15 1.93541 224. LP ( 3)Ag 15 1.88662 225. LP ( 4)Ag 15 1.87884 226. LP ( 5)Ag 15 1.75275 227. LP*( 6)Ag 15 1.01591 267. RY*( 1)Ag 15 0.24074 268. RY*( 2)Ag 15 0.19071 269. RY*( 3)Ag 15 0.10493 ------------------------------- Total Lewis 45.41439 ( 96.6949%) Valence non-Lewis 1.01591 ( 2.1630%) Rydberg non-Lewis 0.53638 ( 1.1421%) ------------------------------- Total unit 5 46.96668 (100.0000%) Charge unit 5 0.03332 Molecular unit 6 (Ag) 97. CR ( 1)Ag 16 2.00000 98. CR ( 2)Ag 16 2.00000 99. CR ( 3)Ag 16 1.99997 100. CR ( 4)Ag 16 1.99954 101. CR ( 5)Ag 16 2.00000 102. CR ( 6)Ag 16 1.99999 103. CR ( 7)Ag 16 1.99908 104. CR ( 8)Ag 16 2.00000 105. CR ( 9)Ag 16 1.99999 106. CR ( 10)Ag 16 1.99874 107. CR ( 11)Ag 16 2.00000 108. CR ( 12)Ag 16 1.99998 109. CR ( 13)Ag 16 1.99893 110. CR ( 14)Ag 16 1.99999 111. CR ( 15)Ag 16 1.99999 112. CR ( 16)Ag 16 1.99999 113. CR ( 17)Ag 16 1.99999 114. CR ( 18)Ag 16 1.99999 228. LP ( 1)Ag 16 1.96456 229. LP ( 2)Ag 16 1.93535 230. LP ( 3)Ag 16 1.88638 231. LP ( 4)Ag 16 1.87890 232. LP ( 5)Ag 16 1.75255 233. LP*( 6)Ag 16 1.01569 270. RY*( 1)Ag 16 0.24093 271. RY*( 2)Ag 16 0.19080 272. RY*( 3)Ag 16 0.10509 ------------------------------- Total Lewis 45.41392 ( 96.6944%) Valence non-Lewis 1.01569 ( 2.1626%) Rydberg non-Lewis 0.53682 ( 1.1430%) ------------------------------- Total unit 6 46.96643 (100.0000%) Charge unit 6 0.03357 Molecular unit 7 (Ag2) 18. BD ( 1)Ag 17 -Ag 19 1.73511 115. CR ( 1)Ag 17 2.00000 116. CR ( 2)Ag 17 2.00000 117. CR ( 3)Ag 17 1.99997 118. CR ( 4)Ag 17 1.99954 119. CR ( 5)Ag 17 2.00000 120. CR ( 6)Ag 17 1.99999 121. CR ( 7)Ag 17 1.99908 122. CR ( 8)Ag 17 2.00000 123. CR ( 9)Ag 17 1.99999 124. CR ( 10)Ag 17 1.99874 125. CR ( 11)Ag 17 2.00000 126. CR ( 12)Ag 17 1.99998 127. CR ( 13)Ag 17 1.99891 128. CR ( 14)Ag 17 1.99999 129. CR ( 15)Ag 17 1.99999 130. CR ( 16)Ag 17 1.99999 131. CR ( 17)Ag 17 1.99999 132. CR ( 18)Ag 17 1.99999 151. CR ( 1)Ag 19 2.00000 152. CR ( 2)Ag 19 2.00000 153. CR ( 3)Ag 19 1.99997 154. CR ( 4)Ag 19 1.99958 155. CR ( 5)Ag 19 2.00000 156. CR ( 6)Ag 19 2.00000 157. CR ( 7)Ag 19 1.99978 158. CR ( 8)Ag 19 2.00000 159. CR ( 9)Ag 19 1.99998 160. CR ( 10)Ag 19 1.99929 161. CR ( 11)Ag 19 2.00000 162. CR ( 12)Ag 19 1.99999 163. CR ( 13)Ag 19 1.99961 164. CR ( 14)Ag 19 2.00000 165. CR ( 15)Ag 19 2.00000 166. CR ( 16)Ag 19 1.99998 167. CR ( 17)Ag 19 1.99998 168. CR ( 18)Ag 19 2.00000 234. LP ( 1)Ag 17 1.96484 235. LP ( 2)Ag 17 1.93523 236. LP ( 3)Ag 17 1.88629 237. LP ( 4)Ag 17 1.87882 238. LP ( 5)Ag 17 1.74789 244. LP ( 1)Ag 19 1.99211 245. LP ( 2)Ag 19 1.98461 246. LP ( 3)Ag 19 1.96416 247. LP ( 4)Ag 19 1.92599 248. LP ( 5)Ag 19 1.70777 273. RY*( 1)Ag 17 0.34952 274. RY*( 2)Ag 17 0.19092 275. RY*( 3)Ag 17 0.10519 279. RY*( 1)Ag 19 0.10402 280. RY*( 2)Ag 19 0.06327 281. RY*( 3)Ag 19 0.03973 305. BD*( 1)Ag 17 -Ag 19 0.57849 ------------------------------- Total Lewis 92.71710 ( 98.4799%) Valence non-Lewis 0.57849 ( 0.6144%) Rydberg non-Lewis 0.85265 ( 0.9056%) ------------------------------- Total unit 7 94.14825 (100.0000%) Charge unit 7 -0.14825 Leave Link 607 at Tue Jul 22 20:14:47 2008, MaxMem= 1009254400 cpu: 78.0 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A036\SP\RCIS-FC\STO-3G\C5H5Ag10N1\VASILIY.ZNAMENSKIY\22-Jul-2 008\0\\#p CIS(root=100) geom=allcheck guess(read) density cube=density Pop=NBO\\pAgAZ00n2CIS\\0,1\Ag,0,0.,0.,0.\N,0,2.3797218,0.,0.\C,0,3.07 206756,1.17066787,0.\C,0,3.07210058,-1.17063686,-0.00407787\C,0,4.4766 4537,1.21250744,-0.00410066\C,0,4.47666992,-1.21244291,-0.00833508\C,0 ,5.19214492,0.00004305,-0.00838023\H,0,2.48087648,2.08135898,0.0033785 4\H,0,2.48092557,-2.0813479,-0.00382397\H,0,4.98836681,2.16981607,-0.0 0393887\H,0,4.98840841,-2.16973776,-0.01150751\H,0,6.27869189,0.000054 75,-0.01167823\Ag,0,-4.36111771,0.00825458,-0.00277876\Ag,0,-2.1301690 3,-1.43259362,1.40359514\Ag,0,-2.12982174,-1.46131704,-1.37550299\Ag,0 ,-2.12337802,1.44088289,-1.40416956\Ag,0,-2.12496019,1.47252079,1.3746 7846\Ag,0,-4.16324083,-0.01824081,-2.77900448\Ag,0,-2.57015148,3.85450 395,-0.04238752\Ag,0,-4.16536484,0.03778876,2.7740149\Ag,0,-2.59057439 ,-3.84193542,0.03834793\\Version=AM64L-G03RevD.02\State=1-A\HF=-51709. 6484415\MP2=-51710.7210535\RMSD=7.482e-09\Thermal=0.\Dipole=3.3013979, -0.0042971,-0.0042522\PG=C01 [X(C5H5Ag10N1)]\\@ THE MORE PROGRESS PHYSICAL SCIENCES MAKE, THE MORE THEY TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 1 hours 9 minutes 28.9 seconds. File lengths (MBytes): RWF= 1135 Int= 0 D2E= 0 Chk= 331 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 22 20:15:08 2008. Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-21717.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 22640. 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 22-Jul-2008 ****************************************** %chk=pAgAZ00n2CIS.chk ---------------------------------------------------------------------- #p geom=allcheck guess(read, only) density(checkpoint,CIS=1) cube=dens ity Pop=NBO ---------------------------------------------------------------------- 1/29=7,38=1/1; 2/40=1/2; 3/5=7,6=2,11=9,16=1,25=1,30=1,67=1/1,2,3; 4/5=1/1; 6/7=3,22=-13,28=1,29=1/1,4,7; 99/5=2/99; Leave Link 1 at Tue Jul 22 20:15:11 2008, MaxMem= 0 cpu: 0.3 (Enter /share/apps//g03/l101.exe) ------------ pAgAZ00n2CIS ------------ Z-Matrix taken from the checkpoint file: pAgAZ00n2CIS.chk Charge = 0 Multiplicity = 1 Ag,0,0.,0.,0. N,0,2.3797218,0.,0. C,0,3.07206756,1.17066787,0. C,0,3.07210058,-1.17063686,-0.00407787 C,0,4.47664537,1.21250744,-0.00410066 C,0,4.47666992,-1.21244291,-0.00833508 C,0,5.19214492,0.00004305,-0.00838023 H,0,2.48087648,2.08135898,0.00337854 H,0,2.48092557,-2.0813479,-0.00382397 H,0,4.98836681,2.16981607,-0.00393887 H,0,4.98840841,-2.16973776,-0.01150751 H,0,6.27869189,0.00005475,-0.01167823 Ag,0,-4.36111771,0.00825458,-0.00277876 Ag,0,-2.13016903,-1.43259362,1.40359514 Ag,0,-2.12982174,-1.46131704,-1.37550299 Ag,0,-2.12337802,1.44088289,-1.40416956 Ag,0,-2.12496019,1.47252079,1.37467846 Ag,0,-4.16324083,-0.01824081,-2.77900448 Ag,0,-2.57015148,3.85450395,-0.04238752 Ag,0,-4.16536484,0.03778876,2.7740149 Ag,0,-2.59057439,-3.84193542,0.03834793 Recover connectivity data from disk. 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= 107 14 12 12 12 12 12 1 1 1 AtmWgt= 106.9050900 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff= -58.2800000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 107 107 107 107 107 107 107 107 AtmWgt= 1.0078250 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 21 IAtWgt= 107 AtmWgt= 106.9050900 NucSpn= 1 AtZEff= -58.2800000 NQMom= 0.0000000 NMagM= -0.1135700 Leave Link 101 at Tue Jul 22 20:15:12 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 7 0 2.379722 0.000000 0.000000 3 6 0 3.072068 1.170668 0.000000 4 6 0 3.072101 -1.170637 -0.004078 5 6 0 4.476645 1.212507 -0.004101 6 6 0 4.476670 -1.212443 -0.008335 7 6 0 5.192145 0.000043 -0.008380 8 1 0 2.480876 2.081359 0.003379 9 1 0 2.480926 -2.081348 -0.003824 10 1 0 4.988367 2.169816 -0.003939 11 1 0 4.988408 -2.169738 -0.011508 12 1 0 6.278692 0.000055 -0.011678 13 47 0 -4.361118 0.008255 -0.002779 14 47 0 -2.130169 -1.432594 1.403595 15 47 0 -2.129822 -1.461317 -1.375503 16 47 0 -2.123378 1.440883 -1.404170 17 47 0 -2.124960 1.472521 1.374678 18 47 0 -4.163241 -0.018241 -2.779004 19 47 0 -2.570151 3.854504 -0.042388 20 47 0 -4.165365 0.037789 2.774015 21 47 0 -2.590574 -3.841935 0.038348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379722 0.000000 3 C 3.287562 1.360076 0.000000 4 C 3.287584 1.360072 2.341308 0.000000 5 C 4.637946 2.422247 1.405207 2.766247 0.000000 6 C 4.637959 2.422247 2.766260 1.405198 2.424954 7 C 5.192152 2.812436 2.421809 2.421796 1.407845 8 H 3.238335 2.083818 1.085761 3.305311 2.176707 9 H 3.238366 2.083810 3.305309 1.085764 3.851283 10 H 5.439846 3.393103 2.161138 3.851065 1.085495 11 H 5.439863 3.393102 3.851078 2.161132 3.420751 12 H 6.278703 3.898988 3.413636 3.413620 2.171974 13 Ag 4.361126 6.740845 7.523527 7.526123 8.919433 14 Ag 2.925752 4.935739 5.984172 5.395718 7.254527 15 Ag 2.926362 4.935933 5.989909 5.387513 7.257788 16 Ag 2.925162 4.932114 5.388633 5.981078 6.750752 17 Ag 2.928056 4.934594 5.384232 5.991385 6.749062 18 Ag 5.005574 7.108696 7.841305 7.834437 9.157645 19 Ag 4.632999 6.273774 6.248152 7.555694 7.525886 20 Ag 5.004683 7.108779 7.833199 7.845954 9.153263 21 Ag 4.633898 6.282180 7.562617 6.261272 8.688774 6 7 8 9 10 6 C 0.000000 7 C 1.407845 0.000000 8 H 3.851293 3.418039 0.000000 9 H 2.176697 3.418029 4.162713 0.000000 10 H 3.420750 2.179326 2.509061 4.935550 0.000000 11 H 1.085495 2.179327 4.935561 2.509052 4.339560 12 H 2.171968 1.086552 4.330757 4.330742 2.524453 13 Ag 8.921694 9.553268 7.149174 7.154020 9.596104 14 Ag 6.759611 7.593576 5.964077 4.864556 8.101362 15 Ag 6.751061 7.590507 5.975818 4.850251 8.107708 16 Ag 7.249077 7.585587 4.857012 5.963781 7.284841 17 Ag 7.259702 7.590854 4.844056 5.978665 7.279164 18 Ag 9.151546 9.757045 7.502951 7.490193 9.810224 19 Ag 8.679447 8.666676 5.353412 7.794178 7.744085 20 Ag 9.164568 9.762486 7.484994 7.508682 9.800682 21 Ag 7.540713 8.679499 7.797836 5.368571 9.673846 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.599863 10.639816 0.000000 14 Ag 7.295207 8.646642 3.005173 0.000000 15 Ag 7.282276 8.642843 3.003780 2.779247 0.000000 16 Ag 8.096517 8.637696 3.003964 4.017519 2.902349 17 Ag 8.110954 8.643582 3.006969 2.905263 4.021309 18 Ag 9.800034 10.802425 2.783395 4.860855 2.861307 19 Ag 9.665623 9.651930 4.242966 5.498895 5.498094 20 Ag 9.819566 10.809247 2.783842 2.860436 4.858935 21 Ag 7.761425 9.665779 4.237980 2.807276 2.806886 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779029 0.000000 18 Ag 2.860114 4.861074 0.000000 19 Ag 2.807067 2.807154 5.002515 0.000000 20 Ag 4.857531 2.860044 5.553302 5.004412 0.000000 21 Ag 5.496117 5.499638 5.003138 7.696890 5.001610 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 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 47 0 -2.107886 -0.011109 -0.002748 2 7 0 -4.487599 -0.017427 -0.004152 3 6 0 -5.183044 1.151345 -0.015735 4 6 0 -5.176876 -1.189806 0.010692 5 6 0 -6.587730 1.189492 -0.012862 6 6 0 -6.581332 -1.235299 0.014520 7 6 0 -7.300017 -0.024771 0.002569 8 1 0 -4.594265 2.063529 -0.027458 9 1 0 -4.583290 -2.098905 0.019480 10 1 0 -7.101985 2.145394 -0.022464 11 1 0 -7.090534 -2.193875 0.026529 12 1 0 -8.386562 -0.027613 0.005226 13 47 0 2.253192 0.008751 0.002523 14 47 0 0.026934 -1.451372 -1.391348 15 47 0 0.024954 -1.453571 1.387897 16 47 0 0.010803 1.448743 1.388855 17 47 0 0.014011 1.453862 -1.390167 18 47 0 2.053679 0.008229 2.778758 19 47 0 0.452018 3.850435 0.004359 20 47 0 2.059070 0.011262 -2.774541 21 47 0 0.492881 -3.846343 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762427 0.0696479 0.0565524 Leave Link 202 at Tue Jul 22 20:15:13 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l301.exe) Basis read from chk: pAgAZ00n2CIS.chk (5D, 7F) No pseudopotential information found on chk file. There are 305 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 305 basis functions, 975 primitive gaussians, 325 cartesian basis functions 256 alpha electrons 256 beta electrons nuclear repulsion energy 16249.0846674861 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 20724. Leave Link 301 at Tue Jul 22 20:15:13 2008, MaxMem= 6291456 cpu: 0.0 (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= 305 RedAO= T NBF= 305 NBsUse= 305 1.00D-06 NBFU= 305 Leave Link 302 at Tue Jul 22 20:15:15 2008, MaxMem= 6291456 cpu: 0.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 22 20:15:15 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAgAZ00n2CIS.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Jul 22 20:15:18 2008, MaxMem= 6291456 cpu: 0.7 (Enter /share/apps//g03/l601.exe) Using densities on the checkpoint file. ********************************************************************** Population analysis using the one-particle density of excited state 1. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -904.00328-904.00310-904.00301-904.00277-903.98146 Alpha occ. eigenvalues -- -903.98128-903.97517-903.97334-903.97332-903.96526 Alpha occ. eigenvalues -- -131.99225-131.99208-131.99195-131.99174-131.97243 Alpha occ. eigenvalues -- -131.97224-131.96524-131.96521-131.96476-131.95454 Alpha occ. eigenvalues -- -124.39995-124.39976-124.39968-124.39965-124.39947 Alpha occ. eigenvalues -- -124.39944-124.39938-124.39936-124.39918-124.39914 Alpha occ. eigenvalues -- -124.39908-124.39885-124.38028-124.38010-124.37907 Alpha occ. eigenvalues -- -124.37889-124.37876-124.37858-124.37282-124.37279 Alpha occ. eigenvalues -- -124.37243-124.37240-124.37235-124.37183-124.37179 Alpha occ. eigenvalues -- -124.37096-124.37093-124.36211-124.36189-124.36157 Alpha occ. eigenvalues -- -24.54188 -24.54174 -24.54156 -24.54138 -24.52820 Alpha occ. eigenvalues -- -24.52800 -24.52158 -24.52154 -24.51911 -24.50737 Alpha occ. eigenvalues -- -21.57102 -21.57083 -21.57076 -21.57055 -21.56953 Alpha occ. eigenvalues -- -21.56934 -21.56928 -21.56904 -21.56768 -21.56751 Alpha occ. eigenvalues -- -21.56743 -21.56722 -21.56001 -21.55984 -21.55422 Alpha occ. eigenvalues -- -21.55405 -21.55308 -21.55305 -21.55216 -21.55200 Alpha occ. eigenvalues -- -21.55042 -21.55039 -21.54785 -21.54718 -21.54507 Alpha occ. eigenvalues -- -21.54295 -21.54291 -21.53760 -21.53455 -21.53280 Alpha occ. eigenvalues -- -15.42850 -13.89463 -13.89442 -13.89430 -13.89415 Alpha occ. eigenvalues -- -13.89410 -13.89393 -13.89390 -13.89382 -13.89376 Alpha occ. eigenvalues -- -13.89359 -13.89342 -13.89325 -13.89275 -13.89246 Alpha occ. eigenvalues -- -13.89235 -13.89214 -13.89116 -13.89101 -13.89086 Alpha occ. eigenvalues -- -13.89068 -13.88262 -13.88244 -13.88148 -13.88131 Alpha occ. eigenvalues -- -13.87804 -13.87787 -13.87756 -13.87754 -13.87746 Alpha occ. eigenvalues -- -13.87716 -13.87630 -13.87614 -13.87328 -13.87324 Alpha occ. eigenvalues -- -13.87240 -13.87187 -13.87184 -13.87061 -13.87014 Alpha occ. eigenvalues -- -13.87009 -13.87001 -13.86970 -13.86957 -13.86910 Alpha occ. eigenvalues -- -13.86906 -13.85966 -13.85948 -13.85921 -13.85793 Alpha occ. eigenvalues -- -13.85763 -11.13156 -11.13138 -11.10528 -11.09008 Alpha occ. eigenvalues -- -11.09003 -3.58279 -3.58266 -3.57910 -3.57870 Alpha occ. eigenvalues -- -3.57840 -3.57806 -3.57532 -3.57529 -3.57173 Alpha occ. eigenvalues -- -3.55582 -2.43195 -2.43151 -2.42838 -2.42802 Alpha occ. eigenvalues -- -2.42604 -2.42526 -2.42495 -2.42429 -2.42415 Alpha occ. eigenvalues -- -2.42387 -2.42302 -2.42201 -2.42190 -2.42153 Alpha occ. eigenvalues -- -2.42137 -2.42121 -2.42078 -2.42024 -2.42020 Alpha occ. eigenvalues -- -2.41993 -2.41768 -2.41705 -2.41697 -2.41541 Alpha occ. eigenvalues -- -2.41426 -2.41135 -2.41130 -2.40520 -2.40008 Alpha occ. eigenvalues -- -2.39727 -1.24654 -1.06915 -1.01943 -0.84386 Alpha occ. eigenvalues -- -0.84015 -0.71552 -0.64800 -0.63501 -0.59283 Alpha occ. eigenvalues -- -0.56650 -0.53623 -0.50379 -0.41826 -0.36887 Alpha occ. eigenvalues -- -0.33773 -0.29170 -0.25792 -0.25731 -0.24929 Alpha occ. eigenvalues -- -0.24163 -0.22911 -0.22522 -0.21606 -0.21216 Alpha occ. eigenvalues -- -0.21171 -0.20522 -0.20202 -0.20061 -0.19901 Alpha occ. eigenvalues -- -0.19836 -0.19736 -0.19719 -0.19355 -0.19311 Alpha occ. eigenvalues -- -0.19147 -0.18954 -0.18886 -0.18472 -0.18361 Alpha occ. eigenvalues -- -0.18347 -0.18303 -0.18268 -0.18208 -0.18044 Alpha occ. eigenvalues -- -0.17765 -0.17567 -0.17165 -0.17028 -0.16640 Alpha occ. eigenvalues -- -0.16568 -0.16522 -0.16400 -0.16377 -0.16080 Alpha occ. eigenvalues -- -0.15823 -0.15532 -0.15503 -0.15161 -0.15157 Alpha occ. eigenvalues -- -0.14949 -0.14865 -0.14589 -0.13653 -0.13459 Alpha occ. eigenvalues -- -0.13053 -0.12356 -0.10298 -0.10292 -0.09033 Alpha occ. eigenvalues -- -0.07404 Alpha virt. eigenvalues -- 0.14585 0.15589 0.16869 0.17257 0.17982 Alpha virt. eigenvalues -- 0.18085 0.19244 0.20493 0.23193 0.23327 Alpha virt. eigenvalues -- 0.24439 0.25218 0.26812 0.28304 0.29218 Alpha virt. eigenvalues -- 0.29706 0.32205 0.34615 0.35667 0.35995 Alpha virt. eigenvalues -- 0.41914 0.42329 0.43553 0.45635 0.51003 Alpha virt. eigenvalues -- 0.52843 0.54561 0.54615 0.56297 0.56893 Alpha virt. eigenvalues -- 0.58938 0.59846 0.60379 0.61781 0.62972 Alpha virt. eigenvalues -- 0.65300 0.65589 0.66315 0.66616 0.70342 Alpha virt. eigenvalues -- 0.72788 0.73991 0.75123 0.76755 0.80658 Alpha virt. eigenvalues -- 0.81467 0.82281 0.99805 1.03059 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -904.00328-904.00310-904.00301-904.00277-903.98146 1 1 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 5S 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 7S 0.00001 0.00001 0.00001 0.00001 0.00000 25 7PX 0.00001 0.00001 0.00001 0.00001 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 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0.97705 25 7PX 0.34551 26 7PY 0.19631 27 7PZ 0.15507 28 2 N 1S 1.99564 29 2S 1.58670 30 2PX 1.45585 31 2PY 1.03477 32 2PZ 1.16549 33 3 C 1S 1.99304 34 2S 1.13016 35 2PX 0.94858 36 2PY 0.91347 37 2PZ 0.95122 38 4 C 1S 1.99304 39 2S 1.13014 40 2PX 0.94939 41 2PY 0.91264 42 2PZ 0.95126 43 5 C 1S 1.99278 44 2S 1.14144 45 2PX 0.94741 46 2PY 0.98201 47 2PZ 0.99940 48 6 C 1S 1.99278 49 2S 1.14144 50 2PX 0.94717 51 2PY 0.98224 52 2PZ 0.99942 53 7 C 1S 1.99288 54 2S 1.15356 55 2PX 0.99885 56 2PY 0.95623 57 2PZ 0.92769 58 8 H 1S 0.89961 59 9 H 1S 0.89967 60 10 H 1S 0.91190 61 11 H 1S 0.91191 62 12 H 1S 0.91100 63 13 Ag 1S 2.00000 64 2S 1.99966 65 2PX 2.00007 66 2PY 2.00006 67 2PZ 2.00006 68 3S 1.99826 69 3PX 1.99733 70 3PY 1.99752 71 3PZ 1.99746 72 4D 0 1.99435 73 4D+1 1.99695 74 4D-1 1.99766 75 4D+2 1.99955 76 4D-2 1.99776 77 5S 1.99467 78 5PX 1.95446 79 5PY 1.95637 80 5PZ 1.96098 81 6D 0 1.73226 82 6D+1 1.84995 83 6D-1 1.88479 84 6D+2 1.97962 85 6D-2 1.89505 86 7S 0.95754 87 7PX 0.24293 88 7PY 0.19584 89 7PZ 0.53076 90 14 Ag 1S 2.00000 91 2S 1.99965 92 2PX 2.00006 93 2PY 2.00006 94 2PZ 2.00007 95 3S 1.99813 96 3PX 1.99750 97 3PY 1.99756 98 3PZ 1.99743 99 4D 0 1.99631 100 4D+1 1.99707 101 4D-1 1.99775 102 4D+2 1.99596 103 4D-2 1.99755 104 5S 1.99534 105 5PX 1.95793 106 5PY 1.96172 107 5PZ 1.95722 108 6D 0 1.82758 109 6D+1 1.85750 110 6D-1 1.89452 111 6D+2 1.80257 112 6D-2 1.88312 113 7S 0.90603 114 7PX 0.30711 115 7PY 0.47674 116 7PZ 0.28916 117 15 Ag 1S 2.00000 118 2S 1.99965 119 2PX 2.00006 120 2PY 2.00006 121 2PZ 2.00007 122 3S 1.99813 123 3PX 1.99750 124 3PY 1.99756 125 3PZ 1.99743 126 4D 0 1.99631 127 4D+1 1.99707 128 4D-1 1.99774 129 4D+2 1.99596 130 4D-2 1.99756 131 5S 1.99534 132 5PX 1.95793 133 5PY 1.96172 134 5PZ 1.95723 135 6D 0 1.82744 136 6D+1 1.85759 137 6D-1 1.89424 138 6D+2 1.80265 139 6D-2 1.88321 140 7S 0.90631 141 7PX 0.30680 142 7PY 0.47666 143 7PZ 0.28958 144 16 Ag 1S 2.00000 145 2S 1.99965 146 2PX 2.00006 147 2PY 2.00006 148 2PZ 2.00007 149 3S 1.99813 150 3PX 1.99750 151 3PY 1.99757 152 3PZ 1.99743 153 4D 0 1.99630 154 4D+1 1.99706 155 4D-1 1.99775 156 4D+2 1.99593 157 4D-2 1.99758 158 5S 1.99535 159 5PX 1.95791 160 5PY 1.96175 161 5PZ 1.95724 162 6D 0 1.82716 163 6D+1 1.85708 164 6D-1 1.89490 165 6D+2 1.80140 166 6D-2 1.88414 167 7S 0.90623 168 7PX 0.30642 169 7PY 0.47742 170 7PZ 0.28982 171 17 Ag 1S 2.00000 172 2S 1.99965 173 2PX 2.00006 174 2PY 2.00006 175 2PZ 2.00007 176 3S 1.99813 177 3PX 1.99750 178 3PY 1.99757 179 3PZ 1.99743 180 4D 0 1.99631 181 4D+1 1.99707 182 4D-1 1.99774 183 4D+2 1.99595 184 4D-2 1.99758 185 5S 1.99533 186 5PX 1.95789 187 5PY 1.96173 188 5PZ 1.95722 189 6D 0 1.82748 190 6D+1 1.85746 191 6D-1 1.89446 192 6D+2 1.80196 193 6D-2 1.88425 194 7S 0.90596 195 7PX 0.30586 196 7PY 0.47686 197 7PZ 0.28936 198 18 Ag 1S 2.00000 199 2S 1.99980 200 2PX 2.00006 201 2PY 2.00006 202 2PZ 2.00007 203 3S 1.99888 204 3PX 1.99747 205 3PY 1.99755 206 3PZ 1.99739 207 4D 0 1.99316 208 4D+1 1.99777 209 4D-1 1.99883 210 4D+2 1.99956 211 4D-2 1.99732 212 5S 1.99753 213 5PX 1.95592 214 5PY 1.95655 215 5PZ 1.95569 216 6D 0 1.64699 217 6D+1 1.88994 218 6D-1 1.94457 219 6D+2 1.97841 220 6D-2 1.86969 221 7S 1.28701 222 7PX 0.15441 223 7PY 0.14098 224 7PZ 0.15768 225 19 Ag 1S 2.00000 226 2S 1.99987 227 2PX 2.00006 228 2PY 2.00006 229 2PZ 2.00006 230 3S 1.99927 231 3PX 1.99762 232 3PY 1.99771 233 3PZ 1.99760 234 4D 0 1.99964 235 4D+1 1.99903 236 4D-1 1.98549 237 4D+2 1.99770 238 4D-2 1.99933 239 5S 1.99846 240 5PX 1.95709 241 5PY 1.96186 242 5PZ 1.95797 243 6D 0 1.98219 244 6D+1 1.94714 245 6D-1 1.20513 246 6D+2 1.88838 247 6D-2 1.96780 248 7S 1.52602 249 7PX 0.11165 250 7PY 0.38841 251 7PZ 0.14572 252 20 Ag 1S 2.00000 253 2S 1.99980 254 2PX 2.00006 255 2PY 2.00006 256 2PZ 2.00007 257 3S 1.99888 258 3PX 1.99747 259 3PY 1.99755 260 3PZ 1.99739 261 4D 0 1.99314 262 4D+1 1.99779 263 4D-1 1.99883 264 4D+2 1.99955 265 4D-2 1.99731 266 5S 1.99753 267 5PX 1.95592 268 5PY 1.95655 269 5PZ 1.95570 270 6D 0 1.64601 271 6D+1 1.89107 272 6D-1 1.94484 273 6D+2 1.97833 274 6D-2 1.86920 275 7S 1.28704 276 7PX 0.15466 277 7PY 0.14115 278 7PZ 0.15761 279 21 Ag 1S 2.00000 280 2S 1.99987 281 2PX 2.00006 282 2PY 2.00006 283 2PZ 2.00006 284 3S 1.99926 285 3PX 1.99762 286 3PY 1.99771 287 3PZ 1.99760 288 4D 0 1.99965 289 4D+1 1.99896 290 4D-1 1.98567 291 4D+2 1.99773 292 4D-2 1.99929 293 5S 1.99845 294 5PX 1.95711 295 5PY 1.96172 296 5PZ 1.95798 297 6D 0 1.98235 298 6D+1 1.94306 299 6D-1 1.21534 300 6D+2 1.88970 301 6D-2 1.96609 302 7S 1.52496 303 7PX 0.11266 304 7PY 0.38254 305 7PZ 0.14590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 46.735577 0.119939 -0.015722 -0.015721 0.001013 0.001013 2 N 0.119939 6.362097 0.432472 0.432469 -0.024818 -0.024817 3 C -0.015722 0.432472 4.728729 -0.043712 0.500394 -0.012420 4 C -0.015721 0.432469 -0.043712 4.728742 -0.012420 0.500399 5 C 0.001013 -0.024818 0.500394 -0.012420 4.782953 -0.028959 6 C 0.001013 -0.024817 -0.012420 0.500399 -0.028959 4.782957 7 C 0.000005 -0.006527 -0.029291 -0.029292 0.499488 0.499486 8 H -0.004505 -0.026613 0.396387 0.002107 -0.026360 -0.000019 9 H -0.004504 -0.026615 0.002108 0.396386 -0.000019 -0.026362 10 H -0.000031 0.000853 -0.023810 0.000031 0.394367 0.001250 11 H -0.000031 0.000853 0.000031 -0.023811 0.001250 0.394366 12 H 0.000002 -0.000004 0.001297 0.001297 -0.023848 -0.023848 13 Ag -0.002715 -0.000001 0.000000 0.000000 0.000000 0.000000 14 Ag 0.016948 -0.000208 -0.000001 0.000002 0.000000 0.000000 15 Ag 0.017272 -0.000207 -0.000002 0.000002 0.000000 0.000000 16 Ag 0.016600 -0.000210 0.000002 -0.000001 0.000000 0.000000 17 Ag 0.017848 -0.000209 0.000002 -0.000001 0.000000 0.000000 18 Ag -0.001344 0.000000 0.000000 0.000000 0.000000 0.000000 19 Ag -0.004337 -0.000001 0.000000 0.000000 0.000000 0.000000 20 Ag -0.001357 0.000000 0.000000 0.000000 0.000000 0.000000 21 Ag -0.004350 -0.000001 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Ag 0.000005 -0.004505 -0.004504 -0.000031 -0.000031 0.000002 2 N -0.006527 -0.026613 -0.026615 0.000853 0.000853 -0.000004 3 C -0.029291 0.396387 0.002108 -0.023810 0.000031 0.001297 4 C -0.029292 0.002107 0.396386 0.000031 -0.023811 0.001297 5 C 0.499488 -0.026360 -0.000019 0.394367 0.001250 -0.023848 6 C 0.499486 -0.000019 -0.026362 0.001250 0.394366 -0.023848 7 C 4.745857 0.001223 0.001223 -0.023018 -0.023018 0.393086 8 H 0.001223 0.560115 -0.000032 -0.002699 0.000003 -0.000029 9 H 0.001223 -0.000032 0.560177 0.000003 -0.002699 -0.000029 10 H -0.023018 -0.002699 0.000003 0.568099 -0.000027 -0.003120 11 H -0.023018 0.000003 -0.002699 -0.000027 0.568107 -0.003120 12 H 0.393086 -0.000029 -0.000029 -0.003120 -0.003120 0.569314 13 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Ag 0.000000 0.000001 0.000015 0.000000 0.000000 0.000000 15 Ag 0.000000 0.000001 0.000016 0.000000 0.000000 0.000000 16 Ag 0.000000 0.000016 0.000001 0.000000 0.000000 0.000000 17 Ag 0.000000 0.000017 0.000001 0.000000 0.000000 0.000000 18 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 Ag 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 20 Ag 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 Ag 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Ag -0.002715 0.016948 0.017272 0.016600 0.017848 -0.001344 2 N -0.000001 -0.000208 -0.000207 -0.000210 -0.000209 0.000000 3 C 0.000000 -0.000001 -0.000002 0.000002 0.000002 0.000000 4 C 0.000000 0.000002 0.000002 -0.000001 -0.000001 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.000001 0.000016 0.000017 0.000000 9 H 0.000000 0.000015 0.000016 0.000001 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Ag 47.161454 -0.008329 -0.008605 -0.008671 -0.007777 -0.012439 14 Ag -0.008329 47.174356 -0.116159 0.006768 -0.017308 -0.002443 15 Ag -0.008605 -0.116159 47.175905 -0.018818 0.006638 0.007941 16 Ag -0.008671 0.006768 -0.018818 47.176753 -0.115843 0.007466 17 Ag -0.007777 -0.017308 0.006638 -0.115843 47.172043 -0.002454 18 Ag -0.012439 -0.002443 0.007941 0.007466 -0.002454 46.917077 19 Ag 0.005442 0.001506 0.001521 0.028782 0.029055 -0.001887 20 Ag -0.012035 0.007487 -0.002457 -0.002484 0.007433 0.003237 21 Ag 0.005580 0.029033 0.028746 0.001523 0.001509 -0.001882 19 20 21 1 Ag -0.004337 -0.001357 -0.004350 2 N -0.000001 0.000000 -0.000001 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 H 0.000002 0.000000 0.000000 9 H 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 Ag 0.005442 -0.012035 0.005580 14 Ag 0.001506 0.007487 0.029033 15 Ag 0.001521 -0.002457 0.028746 16 Ag 0.028782 -0.002484 0.001523 17 Ag 0.029055 0.007433 0.001509 18 Ag -0.001887 0.003237 -0.001882 19 Ag 46.953044 -0.001883 0.000006 20 Ag -0.001883 46.917461 -0.001884 21 Ag 0.000006 -0.001884 46.953089 Mulliken atomic charges: 1 1 Ag 0.128400 2 N -0.238454 3 C 0.063538 4 C 0.063524 5 C -0.063040 6 C -0.063044 7 C -0.029220 8 H 0.100385 9 H 0.100328 10 H 0.088102 11 H 0.088094 12 H 0.089001 13 Ag -0.111907 14 Ag -0.091668 15 Ag -0.091794 16 Ag -0.091882 17 Ag -0.090953 18 Ag 0.086729 19 Ag -0.011250 20 Ag 0.086481 21 Ag -0.011371 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.128400 2 N -0.238454 3 C 0.163924 4 C 0.163852 5 C 0.025061 6 C 0.025050 7 C 0.059782 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 Ag -0.111907 14 Ag -0.091668 15 Ag -0.091794 16 Ag -0.091882 17 Ag -0.090953 18 Ag 0.086729 19 Ag -0.011250 20 Ag 0.086481 21 Ag -0.011371 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 19438.1946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.7736 Y= -0.0415 Z= -0.0016 Tot= 8.7737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -169.6006 YY= -247.4190 ZZ= -220.3493 XY= 0.2911 XZ= -0.0093 YZ= -0.1000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.8557 YY= -34.9627 ZZ= -7.8930 XY= 0.2911 XZ= -0.0093 YZ= -0.1000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -134.3365 YYY= -0.8734 ZZZ= 0.1135 XYY= 46.5693 XXY= -0.8759 XXZ= 0.0810 XZZ= 125.1423 YZZ= 0.4501 YYZ= -0.0201 XYZ= 0.4203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6592.9500 YYYY= -5738.9707 ZZZZ= -2749.5974 XXXY= 3.6830 XXXZ= -1.5089 YYYX= -1.5686 YYYZ= -0.3350 ZZZX= 0.2415 ZZZY= 0.4025 XXYY= -2292.0849 XXZZ= -2018.7775 YYZZ= -1377.8852 XXYZ= -2.5346 YYXZ= 0.0148 ZZXY= -1.2682 N-N= 1.624908466749D+04 E-N=-1.558290738275D+05 KE= 5.168383171618D+04 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -904.003281043.08780 2 (A)--O -904.003101043.08780 3 (A)--O -904.003011043.08780 4 (A)--O -904.002771043.08780 5 (A)--O -903.981461043.08789 6 (A)--O -903.981281043.08789 7 (A)--O -903.975171043.08800 8 (A)--O -903.973341043.08777 9 (A)--O -903.973321043.08777 10 (A)--O -903.965261043.08793 11 (A)--O -131.99225 274.04039 12 (A)--O -131.99208 274.03965 13 (A)--O -131.99195 274.04169 14 (A)--O -131.99174 274.04094 15 (A)--O -131.97243 274.04549 16 (A)--O -131.97224 274.04595 17 (A)--O -131.96524 274.04926 18 (A)--O -131.96521 274.04952 19 (A)--O -131.96476 274.04220 20 (A)--O -131.95454 274.04110 21 (A)--O -124.39995 208.02239 22 (A)--O -124.39976 208.02239 23 (A)--O -124.39968 208.02238 24 (A)--O -124.39965 208.02225 25 (A)--O -124.39947 208.02224 26 (A)--O -124.39944 208.02238 27 (A)--O -124.39938 208.02223 28 (A)--O -124.39936 208.02212 29 (A)--O -124.39918 208.02211 30 (A)--O -124.39914 208.02223 31 (A)--O -124.39908 208.02211 32 (A)--O -124.39885 208.02210 33 (A)--O -124.38028 208.01944 34 (A)--O -124.38010 208.01943 35 (A)--O -124.37907 208.01954 36 (A)--O -124.37889 208.01954 37 (A)--O -124.37876 208.01938 38 (A)--O -124.37858 208.01937 39 (A)--O -124.37282 208.01926 40 (A)--O -124.37279 208.01926 41 (A)--O -124.37243 208.01897 42 (A)--O -124.37240 208.01897 43 (A)--O -124.37235 208.01980 44 (A)--O -124.37183 208.02000 45 (A)--O -124.37179 208.02121 46 (A)--O -124.37096 208.01895 47 (A)--O -124.37093 208.01895 48 (A)--O -124.36211 208.02195 49 (A)--O -124.36189 208.02090 50 (A)--O -124.36157 208.02041 51 (A)--O -24.54188 93.97811 52 (A)--O -24.54174 93.97658 53 (A)--O -24.54156 93.98393 54 (A)--O -24.54138 93.98179 55 (A)--O -24.52820 93.99603 56 (A)--O -24.52800 93.99844 57 (A)--O -24.52158 94.00760 58 (A)--O -24.52154 94.00872 59 (A)--O -24.51911 93.98663 60 (A)--O -24.50737 93.98278 61 (A)--O -21.57102 61.93080 62 (A)--O -21.57083 61.93196 63 (A)--O -21.57076 61.93185 64 (A)--O -21.57055 61.93234 65 (A)--O -21.56953 61.93436 66 (A)--O -21.56934 61.93695 67 (A)--O -21.56928 61.93463 68 (A)--O -21.56904 61.93676 69 (A)--O -21.56768 61.93865 70 (A)--O -21.56751 61.93939 71 (A)--O -21.56743 61.93874 72 (A)--O -21.56722 61.93934 73 (A)--O -21.56001 61.93221 74 (A)--O -21.55984 61.93323 75 (A)--O -21.55422 61.93779 76 (A)--O -21.55405 61.93780 77 (A)--O -21.55308 61.93285 78 (A)--O -21.55305 61.93319 79 (A)--O -21.55216 61.94150 80 (A)--O -21.55200 61.94149 81 (A)--O -21.55042 61.94011 82 (A)--O -21.55039 61.94017 83 (A)--O -21.54785 61.92467 84 (A)--O -21.54718 61.93847 85 (A)--O -21.54507 61.93835 86 (A)--O -21.54295 61.94584 87 (A)--O -21.54291 61.94584 88 (A)--O -21.53760 61.92375 89 (A)--O -21.53455 61.93408 90 (A)--O -21.53280 61.94088 91 (A)--O -15.42850 21.69734 92 (A)--O -13.89463 52.70180 93 (A)--O -13.89442 52.70679 94 (A)--O -13.89430 52.70704 95 (A)--O -13.89415 52.70555 96 (A)--O -13.89410 52.70654 97 (A)--O -13.89393 52.70291 98 (A)--O -13.89390 52.70488 99 (A)--O -13.89382 52.70438 100 (A)--O -13.89376 52.70186 101 (A)--O -13.89359 52.70784 102 (A)--O -13.89342 52.70657 103 (A)--O -13.89325 52.70779 104 (A)--O -13.89275 52.70108 105 (A)--O -13.89246 52.70709 106 (A)--O -13.89235 52.70733 107 (A)--O -13.89214 52.70742 108 (A)--O -13.89116 52.69623 109 (A)--O -13.89101 52.69595 110 (A)--O -13.89086 52.69852 111 (A)--O -13.89068 52.69750 112 (A)--O -13.88262 52.70460 113 (A)--O -13.88244 52.70496 114 (A)--O -13.88148 52.70787 115 (A)--O -13.88131 52.70787 116 (A)--O -13.87804 52.70882 117 (A)--O -13.87787 52.70879 118 (A)--O -13.87756 52.70429 119 (A)--O -13.87754 52.70426 120 (A)--O -13.87746 52.68660 121 (A)--O -13.87716 52.69173 122 (A)--O -13.87630 52.70115 123 (A)--O -13.87614 52.70126 124 (A)--O -13.87328 52.70946 125 (A)--O -13.87324 52.70949 126 (A)--O -13.87240 52.70976 127 (A)--O -13.87187 52.71158 128 (A)--O -13.87184 52.71158 129 (A)--O -13.87061 52.70320 130 (A)--O -13.87014 52.69287 131 (A)--O -13.87009 52.68592 132 (A)--O -13.87001 52.69086 133 (A)--O -13.86970 52.70026 134 (A)--O -13.86957 52.70262 135 (A)--O -13.86910 52.70558 136 (A)--O -13.86906 52.70627 137 (A)--O -13.85966 52.70183 138 (A)--O -13.85948 52.70965 139 (A)--O -13.85921 52.70454 140 (A)--O -13.85793 52.70459 141 (A)--O -13.85763 52.69169 142 (A)--O -11.13156 15.64216 143 (A)--O -11.13138 15.64794 144 (A)--O -11.10528 15.64138 145 (A)--O -11.09008 15.63866 146 (A)--O -11.09003 15.63971 147 (A)--O -3.58279 17.85481 148 (A)--O -3.58266 17.85611 149 (A)--O -3.57910 17.79530 150 (A)--O -3.57870 17.81470 151 (A)--O -3.57840 17.82865 152 (A)--O -3.57806 17.84519 153 (A)--O -3.57532 17.87416 154 (A)--O -3.57529 17.87419 155 (A)--O -3.57173 17.84254 156 (A)--O -3.55582 17.83051 157 (A)--O -2.43195 11.97296 158 (A)--O -2.43151 11.96292 159 (A)--O -2.42838 11.91588 160 (A)--O -2.42802 11.97042 161 (A)--O -2.42604 11.99431 162 (A)--O -2.42526 11.94717 163 (A)--O -2.42495 12.02075 164 (A)--O -2.42429 12.03224 165 (A)--O -2.42415 12.01633 166 (A)--O -2.42387 11.99206 167 (A)--O -2.42302 12.01573 168 (A)--O -2.42201 12.02250 169 (A)--O -2.42190 12.03492 170 (A)--O -2.42153 12.03849 171 (A)--O -2.42137 12.07299 172 (A)--O -2.42121 12.05341 173 (A)--O -2.42078 12.07274 174 (A)--O -2.42024 12.06382 175 (A)--O -2.42020 12.05886 176 (A)--O -2.41993 12.07719 177 (A)--O -2.41768 12.05413 178 (A)--O -2.41705 12.09549 179 (A)--O -2.41697 12.09780 180 (A)--O -2.41541 12.05724 181 (A)--O -2.41426 12.04954 182 (A)--O -2.41135 12.08504 183 (A)--O -2.41130 12.08725 184 (A)--O -2.40520 12.00214 185 (A)--O -2.40008 12.01261 186 (A)--O -2.39727 12.05043 187 (A)--O -1.24654 1.64764 188 (A)--O -1.06915 1.56353 189 (A)--O -1.01943 1.53491 190 (A)--O -0.84386 1.44443 191 (A)--O -0.84015 1.40520 192 (A)--O -0.71552 0.93380 193 (A)--O -0.64800 1.25676 194 (A)--O -0.63501 1.36137 195 (A)--O -0.59283 1.14783 196 (A)--O -0.56650 1.32968 197 (A)--O -0.53623 1.20284 198 (A)--O -0.50379 1.34613 199 (A)--O -0.41826 1.79424 200 (A)--O -0.36887 1.43453 201 (A)--O -0.33773 1.32846 202 (A)--O -0.29170 2.06611 203 (A)--O -0.25792 4.58651 204 (A)--O -0.25731 4.43013 205 (A)--O -0.24929 4.79573 206 (A)--O -0.24163 5.06953 207 (A)--O -0.22911 5.39734 208 (A)--O -0.22522 5.88291 209 (A)--O -0.21606 6.26802 210 (A)--O -0.21216 6.30284 211 (A)--O -0.21171 5.50278 212 (A)--O -0.20522 5.68204 213 (A)--O -0.20202 6.45880 214 (A)--O -0.20061 6.01528 215 (A)--O -0.19901 6.87318 216 (A)--O -0.19836 6.47053 217 (A)--O -0.19736 6.95122 218 (A)--O -0.19719 6.75516 219 (A)--O -0.19355 6.74437 220 (A)--O -0.19311 6.67902 221 (A)--O -0.19147 6.97328 222 (A)--O -0.18954 6.50893 223 (A)--O -0.18886 6.88230 224 (A)--O -0.18472 7.07116 225 (A)--O -0.18361 7.04820 226 (A)--O -0.18347 6.92443 227 (A)--O -0.18303 6.56359 228 (A)--O -0.18268 7.03231 229 (A)--O -0.18208 7.02687 230 (A)--O -0.18044 6.83748 231 (A)--O -0.17765 6.86192 232 (A)--O -0.17567 6.65048 233 (A)--O -0.17165 6.95990 234 (A)--O -0.17028 6.89014 235 (A)--O -0.16640 6.94300 236 (A)--O -0.16568 6.85478 237 (A)--O -0.16522 6.84179 238 (A)--O -0.16400 6.54424 239 (A)--O -0.16377 6.87960 240 (A)--O -0.16080 7.04645 241 (A)--O -0.15823 6.85706 242 (A)--O -0.15532 6.78959 243 (A)--O -0.15503 5.84815 244 (A)--O -0.15161 6.65129 245 (A)--O -0.15157 6.82969 246 (A)--O -0.14949 6.95385 247 (A)--O -0.14865 6.78597 248 (A)--O -0.14589 6.88518 249 (A)--O -0.13653 5.62452 250 (A)--O -0.13459 5.88329 251 (A)--O -0.13053 5.62471 252 (A)--O -0.12356 4.41450 253 (A)--O -0.10298 6.33133 254 (A)--O -0.10292 5.21654 255 (A)--O -0.09033 3.09458 256 (A)--O -0.07404 2.70298 257 (A)--V 0.14585 2.18584 258 (A)--V 0.15589 2.53235 259 (A)--V 0.16869 2.18953 260 (A)--V 0.17257 1.71357 261 (A)--V 0.17982 2.88043 262 (A)--V 0.18085 2.00507 263 (A)--V 0.19244 2.21635 264 (A)--V 0.20493 1.82105 265 (A)--V 0.23193 1.87350 266 (A)--V 0.23327 1.96128 267 (A)--V 0.24439 2.33893 268 (A)--V 0.25218 1.59132 269 (A)--V 0.26812 1.66265 270 (A)--V 0.28304 2.08890 271 (A)--V 0.29218 1.78530 272 (A)--V 0.29706 1.99984 273 (A)--V 0.32205 1.72920 274 (A)--V 0.34615 1.94945 275 (A)--V 0.35667 2.06116 276 (A)--V 0.35995 1.89616 277 (A)--V 0.41914 2.09372 278 (A)--V 0.42329 2.05580 279 (A)--V 0.43553 1.97634 280 (A)--V 0.45635 2.00871 281 (A)--V 0.51003 2.44141 282 (A)--V 0.52843 2.15686 283 (A)--V 0.54561 2.85585 284 (A)--V 0.54615 2.13127 285 (A)--V 0.56297 2.86872 286 (A)--V 0.56893 2.40642 287 (A)--V 0.58938 2.23840 288 (A)--V 0.59846 2.72272 289 (A)--V 0.60379 3.10529 290 (A)--V 0.61781 2.83440 291 (A)--V 0.62972 2.60529 292 (A)--V 0.65300 3.15715 293 (A)--V 0.65589 2.65865 294 (A)--V 0.66315 2.65102 295 (A)--V 0.66616 3.21847 296 (A)--V 0.70342 2.72198 297 (A)--V 0.72788 2.68828 298 (A)--V 0.73991 2.32934 299 (A)--V 0.75123 2.80700 300 (A)--V 0.76755 2.57817 301 (A)--V 0.80658 2.99173 302 (A)--V 0.81467 3.09426 303 (A)--V 0.82281 2.90397 304 (A)--V 0.99805 3.42617 305 (A)--V 1.03059 3.48877 Total kinetic energy from orbitals= 5.168766443958D+04 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Jul 22 20:15:21 2008, MaxMem= 6291456 cpu: 2.9 (Enter /share/apps//g03/l604.exe) Evaluate density. Using the total density. Map the density over a grid of points, CutOff= 1.00D-06 Writing cube to file pAgAZ00n2CIS.densityNBO1.cube. IGUnit= -31 Origin= -10.746417 -9.923143 -8.851341 N1= 81 XYZInc= 0.238694 0.000000 0.000000 N2= 84 XYZInc= 0.000000 0.238694 0.000000 N3= 75 XYZInc= 0.000000 0.000000 0.238694 Using the one-particle density for state 1. Density from 186 core orbitals will be deleted. There are 510300 points. Will hold 4125 in memory. LenV= 4834691 MDV= 6291456. Integrated density= 1.4008283712405580D+02 error= 8.2837124055799904D-02 Leave Link 604 at Tue Jul 22 20:15:34 2008, MaxMem= 6291456 cpu: 12.0 (Enter /share/apps//g03/l607.exe) ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the density of excited state 1 Job title: pAgAZ00n2CIS Storage needed: 280724 in NPA, 373483 in NBO ( 6288957 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Ag 1 S Cor( 1S) 2.00000 2 Ag 1 S Cor( 2S) 2.00000 3 Ag 1 S Cor( 3S) 1.99997 4 Ag 1 S Cor( 4S) 1.99958 5 Ag 1 S Val( 5S) 1.11766 6 Ag 1 px Cor( 2p) 2.00000 7 Ag 1 px Cor( 3p) 1.99999 8 Ag 1 px Cor( 4p) 1.99911 9 Ag 1 px Ryd( 5p) 0.14132 10 Ag 1 py Cor( 2p) 2.00000 11 Ag 1 py Cor( 3p) 1.99999 12 Ag 1 py Cor( 4p) 1.99943 13 Ag 1 py Ryd( 5p) 0.09080 14 Ag 1 pz Cor( 2p) 2.00000 15 Ag 1 pz Cor( 3p) 1.99999 16 Ag 1 pz Cor( 4p) 1.99947 17 Ag 1 pz Ryd( 5p) 0.07540 18 Ag 1 dxy Cor( 3d) 1.99999 19 Ag 1 dxy Val( 4d) 1.88985 20 Ag 1 dxz Cor( 3d) 1.99999 21 Ag 1 dxz Val( 4d) 1.81923 22 Ag 1 dyz Cor( 3d) 1.99999 23 Ag 1 dyz Val( 4d) 1.91737 24 Ag 1 dx2y2 Cor( 3d) 1.99999 25 Ag 1 dx2y2 Val( 4d) 1.86436 26 Ag 1 dz2 Cor( 3d) 2.00000 27 Ag 1 dz2 Val( 4d) 1.94648 28 N 2 S Cor( 1S) 1.99993 29 N 2 S Val( 2S) 1.52050 30 N 2 px Val( 2p) 1.53272 31 N 2 py Val( 2p) 1.07265 32 N 2 pz Val( 2p) 1.17849 33 C 3 S Cor( 1S) 1.99994 34 C 3 S Val( 2S) 1.07643 35 C 3 px Val( 2p) 0.94977 36 C 3 py Val( 2p) 0.91458 37 C 3 pz Val( 2p) 0.94610 38 C 4 S Cor( 1S) 1.99994 39 C 4 S Val( 2S) 1.07642 40 C 4 px Val( 2p) 0.95045 41 C 4 py Val( 2p) 0.91388 42 C 4 pz Val( 2p) 0.94614 43 C 5 S Cor( 1S) 1.99995 44 C 5 S Val( 2S) 1.08909 45 C 5 px Val( 2p) 0.97408 46 C 5 py Val( 2p) 0.98982 47 C 5 pz Val( 2p) 1.00228 48 C 6 S Cor( 1S) 1.99995 49 C 6 S Val( 2S) 1.08908 50 C 6 px Val( 2p) 0.97394 51 C 6 py Val( 2p) 0.98995 52 C 6 pz Val( 2p) 1.00229 53 C 7 S Cor( 1S) 1.99995 54 C 7 S Val( 2S) 1.09219 55 C 7 px Val( 2p) 0.99461 56 C 7 py Val( 2p) 0.97059 57 C 7 pz Val( 2p) 0.92639 58 H 8 S Val( 1S) 0.94001 59 H 9 S Val( 1S) 0.94006 60 H 10 S Val( 1S) 0.94180 61 H 11 S Val( 1S) 0.94181 62 H 12 S Val( 1S) 0.94432 63 Ag 13 S Cor( 1S) 2.00000 64 Ag 13 S Cor( 2S) 2.00000 65 Ag 13 S Cor( 3S) 1.99997 66 Ag 13 S Cor( 4S) 1.99960 67 Ag 13 S Val( 5S) 0.99123 68 Ag 13 px Cor( 2p) 2.00000 69 Ag 13 px Cor( 3p) 1.99999 70 Ag 13 px Cor( 4p) 1.99905 71 Ag 13 px Ryd( 5p) 0.12109 72 Ag 13 py Cor( 2p) 2.00000 73 Ag 13 py Cor( 3p) 1.99999 74 Ag 13 py Cor( 4p) 1.99927 75 Ag 13 py Ryd( 5p) 0.08936 76 Ag 13 pz Cor( 2p) 2.00000 77 Ag 13 pz Cor( 3p) 1.99999 78 Ag 13 pz Cor( 4p) 1.99862 79 Ag 13 pz Ryd( 5p) 0.25569 80 Ag 13 dxy Cor( 3d) 2.00000 81 Ag 13 dxy Val( 4d) 1.91791 82 Ag 13 dxz Cor( 3d) 1.99999 83 Ag 13 dxz Val( 4d) 1.87249 84 Ag 13 dyz Cor( 3d) 1.99999 85 Ag 13 dyz Val( 4d) 1.90229 86 Ag 13 dx2y2 Cor( 3d) 2.00000 87 Ag 13 dx2y2 Val( 4d) 1.98507 88 Ag 13 dz2 Cor( 3d) 1.99998 89 Ag 13 dz2 Val( 4d) 1.78208 90 Ag 14 S Cor( 1S) 2.00000 91 Ag 14 S Cor( 2S) 2.00000 92 Ag 14 S Cor( 3S) 1.99997 93 Ag 14 S Cor( 4S) 1.99954 94 Ag 14 S Val( 5S) 1.02405 95 Ag 14 px Cor( 2p) 2.00000 96 Ag 14 px Cor( 3p) 1.99999 97 Ag 14 px Cor( 4p) 1.99903 98 Ag 14 px Ryd( 5p) 0.15063 99 Ag 14 py Cor( 2p) 2.00000 100 Ag 14 py Cor( 3p) 1.99999 101 Ag 14 py Cor( 4p) 1.99882 102 Ag 14 py Ryd( 5p) 0.26111 103 Ag 14 pz Cor( 2p) 2.00000 104 Ag 14 pz Cor( 3p) 1.99998 105 Ag 14 pz Cor( 4p) 1.99893 106 Ag 14 pz Ryd( 5p) 0.15905 107 Ag 14 dxy Cor( 3d) 1.99999 108 Ag 14 dxy Val( 4d) 1.90624 109 Ag 14 dxz Cor( 3d) 1.99999 110 Ag 14 dxz Val( 4d) 1.88045 111 Ag 14 dyz Cor( 3d) 1.99999 112 Ag 14 dyz Val( 4d) 1.91753 113 Ag 14 dx2y2 Cor( 3d) 1.99999 114 Ag 14 dx2y2 Val( 4d) 1.83156 115 Ag 14 dz2 Cor( 3d) 1.99999 116 Ag 14 dz2 Val( 4d) 1.86185 117 Ag 15 S Cor( 1S) 2.00000 118 Ag 15 S Cor( 2S) 2.00000 119 Ag 15 S Cor( 3S) 1.99997 120 Ag 15 S Cor( 4S) 1.99954 121 Ag 15 S Val( 5S) 1.02440 122 Ag 15 px Cor( 2p) 2.00000 123 Ag 15 px Cor( 3p) 1.99999 124 Ag 15 px Cor( 4p) 1.99903 125 Ag 15 px Ryd( 5p) 0.15060 126 Ag 15 py Cor( 2p) 2.00000 127 Ag 15 py Cor( 3p) 1.99999 128 Ag 15 py Cor( 4p) 1.99882 129 Ag 15 py Ryd( 5p) 0.26094 130 Ag 15 pz Cor( 2p) 2.00000 131 Ag 15 pz Cor( 3p) 1.99998 132 Ag 15 pz Cor( 4p) 1.99892 133 Ag 15 pz Ryd( 5p) 0.15918 134 Ag 15 dxy Cor( 3d) 1.99999 135 Ag 15 dxy Val( 4d) 1.90629 136 Ag 15 dxz Cor( 3d) 1.99999 137 Ag 15 dxz Val( 4d) 1.88055 138 Ag 15 dyz Cor( 3d) 1.99999 139 Ag 15 dyz Val( 4d) 1.91731 140 Ag 15 dx2y2 Cor( 3d) 1.99999 141 Ag 15 dx2y2 Val( 4d) 1.83172 142 Ag 15 dz2 Cor( 3d) 1.99999 143 Ag 15 dz2 Val( 4d) 1.86170 144 Ag 16 S Cor( 1S) 2.00000 145 Ag 16 S Cor( 2S) 2.00000 146 Ag 16 S Cor( 3S) 1.99997 147 Ag 16 S Cor( 4S) 1.99954 148 Ag 16 S Val( 5S) 1.02476 149 Ag 16 px Cor( 2p) 2.00000 150 Ag 16 px Cor( 3p) 1.99999 151 Ag 16 px Cor( 4p) 1.99903 152 Ag 16 px Ryd( 5p) 0.15029 153 Ag 16 py Cor( 2p) 2.00000 154 Ag 16 py Cor( 3p) 1.99999 155 Ag 16 py Cor( 4p) 1.99882 156 Ag 16 py Ryd( 5p) 0.26165 157 Ag 16 pz Cor( 2p) 2.00000 158 Ag 16 pz Cor( 3p) 1.99998 159 Ag 16 pz Cor( 4p) 1.99892 160 Ag 16 pz Ryd( 5p) 0.15926 161 Ag 16 dxy Cor( 3d) 1.99999 162 Ag 16 dxy Val( 4d) 1.90706 163 Ag 16 dxz Cor( 3d) 1.99999 164 Ag 16 dxz Val( 4d) 1.88014 165 Ag 16 dyz Cor( 3d) 1.99999 166 Ag 16 dyz Val( 4d) 1.91785 167 Ag 16 dx2y2 Cor( 3d) 1.99999 168 Ag 16 dx2y2 Val( 4d) 1.83069 169 Ag 16 dz2 Cor( 3d) 1.99999 170 Ag 16 dz2 Val( 4d) 1.86145 171 Ag 17 S Cor( 1S) 2.00000 172 Ag 17 S Cor( 2S) 2.00000 173 Ag 17 S Cor( 3S) 1.99997 174 Ag 17 S Cor( 4S) 1.99954 175 Ag 17 S Val( 5S) 1.02427 176 Ag 17 px Cor( 2p) 2.00000 177 Ag 17 px Cor( 3p) 1.99999 178 Ag 17 px Cor( 4p) 1.99903 179 Ag 17 px Ryd( 5p) 0.14987 180 Ag 17 py Cor( 2p) 2.00000 181 Ag 17 py Cor( 3p) 1.99999 182 Ag 17 py Cor( 4p) 1.99882 183 Ag 17 py Ryd( 5p) 0.26138 184 Ag 17 pz Cor( 2p) 2.00000 185 Ag 17 pz Cor( 3p) 1.99998 186 Ag 17 pz Cor( 4p) 1.99893 187 Ag 17 pz Ryd( 5p) 0.15918 188 Ag 17 dxy Cor( 3d) 1.99999 189 Ag 17 dxy Val( 4d) 1.90715 190 Ag 17 dxz Cor( 3d) 1.99999 191 Ag 17 dxz Val( 4d) 1.88038 192 Ag 17 dyz Cor( 3d) 1.99999 193 Ag 17 dyz Val( 4d) 1.91748 194 Ag 17 dx2y2 Cor( 3d) 1.99999 195 Ag 17 dx2y2 Val( 4d) 1.83108 196 Ag 17 dz2 Cor( 3d) 1.99999 197 Ag 17 dz2 Val( 4d) 1.86175 198 Ag 18 S Cor( 1S) 2.00000 199 Ag 18 S Cor( 2S) 2.00000 200 Ag 18 S Cor( 3S) 1.99998 201 Ag 18 S Cor( 4S) 1.99969 202 Ag 18 S Val( 5S) 1.44742 203 Ag 18 px Cor( 2p) 2.00000 204 Ag 18 px Cor( 3p) 1.99999 205 Ag 18 px Cor( 4p) 1.99949 206 Ag 18 px Ryd( 5p) 0.08443 207 Ag 18 py Cor( 2p) 2.00000 208 Ag 18 py Cor( 3p) 1.99999 209 Ag 18 py Cor( 4p) 1.99958 210 Ag 18 py Ryd( 5p) 0.06524 211 Ag 18 pz Cor( 2p) 2.00000 212 Ag 18 pz Cor( 3p) 1.99998 213 Ag 18 pz Cor( 4p) 1.99925 214 Ag 18 pz Ryd( 5p) 0.11050 215 Ag 18 dxy Cor( 3d) 1.99999 216 Ag 18 dxy Val( 4d) 1.88887 217 Ag 18 dxz Cor( 3d) 1.99999 218 Ag 18 dxz Val( 4d) 1.90434 219 Ag 18 dyz Cor( 3d) 2.00000 220 Ag 18 dyz Val( 4d) 1.95541 221 Ag 18 dx2y2 Cor( 3d) 2.00000 222 Ag 18 dx2y2 Val( 4d) 1.98205 223 Ag 18 dz2 Cor( 3d) 1.99997 224 Ag 18 dz2 Val( 4d) 1.67194 225 Ag 19 S Cor( 1S) 2.00000 226 Ag 19 S Cor( 2S) 2.00000 227 Ag 19 S Cor( 3S) 1.99998 228 Ag 19 S Cor( 4S) 1.99964 229 Ag 19 S Val( 5S) 1.68241 230 Ag 19 px Cor( 2p) 2.00000 231 Ag 19 px Cor( 3p) 2.00000 232 Ag 19 px Cor( 4p) 1.99975 233 Ag 19 px Ryd( 5p) 0.05523 234 Ag 19 py Cor( 2p) 2.00000 235 Ag 19 py Cor( 3p) 1.99998 236 Ag 19 py Cor( 4p) 1.99930 237 Ag 19 py Ryd( 5p) 0.24207 238 Ag 19 pz Cor( 2p) 2.00000 239 Ag 19 pz Cor( 3p) 1.99999 240 Ag 19 pz Cor( 4p) 1.99955 241 Ag 19 pz Ryd( 5p) 0.07911 242 Ag 19 dxy Cor( 3d) 2.00000 243 Ag 19 dxy Val( 4d) 1.97380 244 Ag 19 dxz Cor( 3d) 2.00000 245 Ag 19 dxz Val( 4d) 1.94876 246 Ag 19 dyz Cor( 3d) 1.99997 247 Ag 19 dyz Val( 4d) 1.21732 248 Ag 19 dx2y2 Cor( 3d) 1.99998 249 Ag 19 dx2y2 Val( 4d) 1.90435 250 Ag 19 dz2 Cor( 3d) 2.00000 251 Ag 19 dz2 Val( 4d) 1.98506 252 Ag 20 S Cor( 1S) 2.00000 253 Ag 20 S Cor( 2S) 2.00000 254 Ag 20 S Cor( 3S) 1.99998 255 Ag 20 S Cor( 4S) 1.99969 256 Ag 20 S Val( 5S) 1.44755 257 Ag 20 px Cor( 2p) 2.00000 258 Ag 20 px Cor( 3p) 1.99999 259 Ag 20 px Cor( 4p) 1.99949 260 Ag 20 px Ryd( 5p) 0.08466 261 Ag 20 py Cor( 2p) 2.00000 262 Ag 20 py Cor( 3p) 1.99999 263 Ag 20 py Cor( 4p) 1.99957 264 Ag 20 py Ryd( 5p) 0.06535 265 Ag 20 pz Cor( 2p) 2.00000 266 Ag 20 pz Cor( 3p) 1.99998 267 Ag 20 pz Cor( 4p) 1.99925 268 Ag 20 pz Ryd( 5p) 0.11041 269 Ag 20 dxy Cor( 3d) 1.99999 270 Ag 20 dxy Val( 4d) 1.88848 271 Ag 20 dxz Cor( 3d) 1.99999 272 Ag 20 dxz Val( 4d) 1.90540 273 Ag 20 dyz Cor( 3d) 2.00000 274 Ag 20 dyz Val( 4d) 1.95565 275 Ag 20 dx2y2 Cor( 3d) 2.00000 276 Ag 20 dx2y2 Val( 4d) 1.98199 277 Ag 20 dz2 Cor( 3d) 1.99997 278 Ag 20 dz2 Val( 4d) 1.67098 279 Ag 21 S Cor( 1S) 2.00000 280 Ag 21 S Cor( 2S) 2.00000 281 Ag 21 S Cor( 3S) 1.99998 282 Ag 21 S Cor( 4S) 1.99964 283 Ag 21 S Val( 5S) 1.68141 284 Ag 21 px Cor( 2p) 2.00000 285 Ag 21 px Cor( 3p) 2.00000 286 Ag 21 px Cor( 4p) 1.99974 287 Ag 21 px Ryd( 5p) 0.05580 288 Ag 21 py Cor( 2p) 2.00000 289 Ag 21 py Cor( 3p) 1.99998 290 Ag 21 py Cor( 4p) 1.99930 291 Ag 21 py Ryd( 5p) 0.23814 292 Ag 21 pz Cor( 2p) 2.00000 293 Ag 21 pz Cor( 3p) 1.99999 294 Ag 21 pz Cor( 4p) 1.99955 295 Ag 21 pz Ryd( 5p) 0.07910 296 Ag 21 dxy Cor( 3d) 2.00000 297 Ag 21 dxy Val( 4d) 1.97231 298 Ag 21 dxz Cor( 3d) 2.00000 299 Ag 21 dxz Val( 4d) 1.94471 300 Ag 21 dyz Cor( 3d) 1.99997 301 Ag 21 dyz Val( 4d) 1.22775 302 Ag 21 dx2y2 Cor( 3d) 1.99998 303 Ag 21 dx2y2 Val( 4d) 1.90546 304 Ag 21 dz2 Cor( 3d) 2.00000 305 Ag 21 dz2 Val( 4d) 1.98522 WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 13 2 low occupancy (<1.9990e) core orbitals found on Ag 14 2 low occupancy (<1.9990e) core orbitals found on Ag 15 2 low occupancy (<1.9990e) core orbitals found on Ag 16 2 low occupancy (<1.9990e) core orbitals found on Ag 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ag 1 0.14006 35.99747 10.55494 0.30752 46.85994 N 2 -0.30430 1.99993 5.30437 0.00000 7.30430 C 3 0.11318 1.99994 3.88688 0.00000 5.88682 C 4 0.11316 1.99994 3.88690 0.00000 5.88684 C 5 -0.05521 1.99995 4.05526 0.00000 6.05521 C 6 -0.05522 1.99995 4.05526 0.00000 6.05522 C 7 0.01628 1.99995 3.98378 0.00000 5.98372 H 8 0.05999 0.00000 0.94001 0.00000 0.94001 H 9 0.05994 0.00000 0.94006 0.00000 0.94006 H 10 0.05820 0.00000 0.94180 0.00000 0.94180 H 11 0.05819 0.00000 0.94181 0.00000 0.94181 H 12 0.05568 0.00000 0.94432 0.00000 0.94432 Ag 13 0.08636 35.99644 10.45106 0.46614 46.91364 Ag 14 0.01134 35.99620 10.42168 0.57079 46.98866 Ag 15 0.01111 35.99620 10.42197 0.57072 46.98889 Ag 16 0.01066 35.99620 10.42194 0.57120 46.98934 Ag 17 0.01126 35.99620 10.42211 0.57043 46.98874 Ag 18 -0.10808 35.99788 10.85003 0.26017 47.10808 Ag 19 -0.08624 35.99812 10.71170 0.37641 47.08624 Ag 20 -0.10835 35.99788 10.85004 0.26042 47.10835 Ag 21 -0.08802 35.99812 10.71685 0.37304 47.08802 ======================================================================= * Total * 0.00000 371.97040 135.70275 4.32685 512.00000 Natural Population -------------------------------------------------------- Core 371.97040 ( 99.9920% of 372) Valence 135.70275 ( 96.9305% of 140) Natural Minimal Basis 507.67315 ( 99.1549% of 512) Natural Rydberg Basis 4.32685 ( 0.8451% of 512) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ag 1 [core]5S( 1.12)4d( 9.44)5p( 0.31) N 2 [core]2S( 1.52)2p( 3.78) C 3 [core]2S( 1.08)2p( 2.81) C 4 [core]2S( 1.08)2p( 2.81) C 5 [core]2S( 1.09)2p( 2.97) C 6 [core]2S( 1.09)2p( 2.97) C 7 [core]2S( 1.09)2p( 2.89) H 8 1S( 0.94) H 9 1S( 0.94) H 10 1S( 0.94) H 11 1S( 0.94) H 12 1S( 0.94) Ag 13 [core]5S( 0.99)4d( 9.46)5p( 0.47) Ag 14 [core]5S( 1.02)4d( 9.40)5p( 0.57) Ag 15 [core]5S( 1.02)4d( 9.40)5p( 0.57) Ag 16 [core]5S( 1.02)4d( 9.40)5p( 0.57) Ag 17 [core]5S( 1.02)4d( 9.40)5p( 0.57) Ag 18 [core]5S( 1.45)4d( 9.40)5p( 0.26) Ag 19 [core]5S( 1.68)4d( 9.03)5p( 0.38) Ag 20 [core]5S( 1.45)4d( 9.40)5p( 0.26) Ag 21 [core]5S( 1.68)4d( 9.04)5p( 0.37) NATURAL BOND ORBITAL ANALYSIS: Only expected to find 27 hybrids on atom 13, but found 29. PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 13 are linearly dependent. An eigenvalue ( 0.000060) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 496.16270 15.83730 186 35 0 35 28 30 0.56 2(2) 1.90 496.38712 15.61288 186 37 0 32 29 32 0.56 3(3) 1.90 495.97994 16.02006 186 38 0 31 27 31 0.56 4(4) 1.90 495.46655 16.53345 186 37 0 32 29 31 0.56 5(5) 1.90 496.52378 15.47622 186 38 0 32 29 31 0.48 6(6) 1.90 496.81306 15.18694 186 37 0 32 30 32 0.56 7(7) 1.90 496.77774 15.22226 186 36 0 34 28 31 0.48 8(8) 1.90 497.71869 14.28131 186 36 0 34 29 31 0.48 9(9) 1.90 497.32099 14.67901 186 35 0 35 29 31 0.48 10(1) 1.80 501.10432 10.89568 186 23 0 47 8 28 0.48 11(2) 1.80 500.77488 11.22512 186 23 0 47 8 28 0.48 12(3) 1.80 501.10354 10.89646 186 23 0 47 8 28 0.48 13(4) 1.80 500.60021 11.39979 186 21 0 49 9 26 0.56 14(5) 1.80 500.77368 11.22632 186 23 0 47 8 28 0.48 15(6) 1.80 501.10354 10.89646 186 23 0 47 8 28 0.48 16(7) 1.80 500.81591 11.18409 186 22 0 48 9 26 0.56 17(8) 1.80 501.10432 10.89568 186 23 0 47 8 28 0.48 18(9) 1.80 501.10354 10.89646 186 23 0 47 8 28 0.48 19(1) 1.70 503.02891 8.97109 186 20 0 50 3 26 0.48 20(2) 1.70 503.02922 8.97078 186 20 0 50 3 26 0.48 21(3) 1.70 503.02969 8.97031 186 20 0 50 3 26 0.48 22(4) 1.70 503.02938 8.97062 186 20 0 50 3 26 0.48 23(5) 1.70 503.02969 8.97031 186 20 0 50 3 26 0.48 24(1) 1.60 502.50789 9.49211 186 16 0 54 3 26 0.56 25(2) 1.60 502.50789 9.49211 186 16 0 54 3 26 0.56 26(1) 1.50 502.52211 9.47789 186 17 0 53 2 26 0.78 27(2) 1.50 503.16037 8.83963 186 18 0 52 1 26 0.56 28(3) 1.50 503.16040 8.83960 186 18 0 52 1 26 0.56 29(4) 1.50 503.09652 8.90348 186 18 0 52 1 26 0.78 30(5) 1.50 503.16037 8.83963 186 18 0 52 1 26 0.56 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on Ag 13 2 low occupancy (<1.9990e) core orbitals found on Ag 14 2 low occupancy (<1.9990e) core orbitals found on Ag 15 2 low occupancy (<1.9990e) core orbitals found on Ag 16 2 low occupancy (<1.9990e) core orbitals found on Ag 17 -------------------------------------------------------- Core 371.97007 ( 99.992% of 372) Valence Lewis 131.19031 ( 93.707% of 140) ================== ============================ Total Lewis 503.16037 ( 98.274% of 512) ----------------------------------------------------- Valence non-Lewis 4.92496 ( 0.962% of 512) Rydberg non-Lewis 3.91467 ( 0.765% of 512) ================== ============================ Total non-Lewis 8.83963 ( 1.726% of 512) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98166) BD ( 1) N 2 - C 3 ( 56.82%) 0.7538* N 2 s( 26.22%)p 2.81( 73.78%) -0.0002 0.5120 -0.4896 0.7058 -0.0067 ( 43.18%) 0.6571* C 3 s( 31.51%)p 2.17( 68.49%) 0.0001 0.5614 0.3943 -0.7276 0.0074 2. (1.72549) BD ( 2) N 2 - C 3 ( 58.76%) 0.7666* N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0112 0.9999 ( 41.24%) 0.6422* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0022 0.0114 0.9999 3. (1.98166) BD ( 1) N 2 - C 4 ( 56.82%) 0.7538* N 2 s( 26.21%)p 2.81( 73.79%) -0.0002 0.5120 -0.4858 -0.7083 0.0092 ( 43.18%) 0.6571* C 4 s( 31.51%)p 2.17( 68.49%) 0.0001 0.5614 0.3905 0.7296 -0.0091 4. (1.99020) BD ( 1) C 3 - C 5 ( 50.30%) 0.7092* C 3 s( 35.32%)p 1.83( 64.68%) 0.0001 0.5943 -0.8039 0.0229 0.0016 ( 49.70%) 0.7050* C 5 s( 33.57%)p 1.98( 66.43%) 0.0000 0.5794 0.8149 -0.0154 -0.0018 5. (1.99001) BD ( 1) C 3 - H 8 ( 53.17%) 0.7292* C 3 s( 33.16%)p 2.02( 66.84%) -0.0001 0.5759 0.4453 0.6856 -0.0088 ( 46.83%) 0.6843* H 8 s(100.00%) 1.0000 6. (1.99020) BD ( 1) C 4 - C 6 ( 50.30%) 0.7092* C 4 s( 35.32%)p 1.83( 64.68%) 0.0001 0.5943 -0.8038 -0.0271 0.0021 ( 49.70%) 0.7050* C 6 s( 33.57%)p 1.98( 66.43%) 0.0000 0.5794 0.8148 0.0197 -0.0022 7. (1.64536) BD ( 2) C 4 - C 6 ( 47.91%) 0.6922* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 0.0112 0.9999 ( 52.09%) 0.7217* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 8. (1.99001) BD ( 1) C 4 - H 9 ( 53.17%) 0.7292* C 4 s( 33.16%)p 2.02( 66.84%) -0.0001 0.5759 0.4489 -0.6832 0.0066 ( 46.83%) 0.6843* H 9 s(100.00%) 1.0000 9. (1.98820) BD ( 1) C 5 - C 7 ( 49.92%) 0.7065* C 5 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4272 -0.6915 0.0088 ( 50.08%) 0.7077* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.3983 0.7081 -0.0090 10. (1.62865) BD ( 2) C 5 - C 7 ( 52.86%) 0.7270* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 ( 47.14%) 0.6866* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 11. (1.98879) BD ( 1) C 5 - H 10 ( 52.90%) 0.7273* C 5 s( 32.50%)p 2.08( 67.50%) 0.0000 0.5701 -0.3917 0.7222 -0.0072 ( 47.10%) 0.6863* H 10 s(100.00%) 1.0000 12. (1.98820) BD ( 1) C 6 - C 7 ( 49.92%) 0.7065* C 6 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4308 0.6892 -0.0067 ( 50.08%) 0.7077* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.4021 -0.7060 0.0070 13. (1.98879) BD ( 1) C 6 - H 11 ( 52.90%) 0.7273* C 6 s( 32.50%)p 2.08( 67.50%) 0.0000 0.5701 -0.3878 -0.7242 0.0091 ( 47.10%) 0.6863* H 11 s(100.00%) 1.0000 14. (1.98938) BD ( 1) C 7 - H 12 ( 52.80%) 0.7267* C 7 s( 32.03%)p 2.12( 67.97%) 0.0000 0.5660 -0.8244 -0.0022 0.0020 ( 47.20%) 0.6870* H 12 s(100.00%) 1.0000 15. (1.72893) BD ( 1)Ag 13 -Ag 18 ( 22.34%) 0.4726*Ag 13 s( 45.70%)p 1.09( 49.94%)d 0.10( 4.36%) 0.0000 0.0000 -0.0001 0.0000 0.6760 0.0000 0.0004 0.0007 0.0073 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0019 0.7067 0.0000 0.0000 0.0004 0.0292 0.0000 0.0001 0.0000 -0.0088 0.0000 0.2065 ( 77.66%) 0.8813*Ag 18 s( 80.84%)p 0.01( 0.87%)d 0.23( 18.29%) 0.0000 0.0000 0.0000 0.0000 0.8991 0.0000 0.0005 0.0018 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0927 0.0000 0.0003 -0.0001 -0.0132 0.0000 0.0000 0.0000 0.0634 0.0001 0.4227 16. (1.72902) BD ( 1)Ag 13 -Ag 20 ( 22.30%) 0.4723*Ag 13 s( 45.75%)p 1.09( 49.90%)d 0.10( 4.36%) 0.0000 0.0000 -0.0001 0.0001 0.6764 0.0000 0.0004 0.0007 0.0087 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0004 -0.0019 -0.7063 0.0000 0.0000 -0.0004 -0.0301 0.0000 -0.0004 0.0000 -0.0087 0.0000 0.2064 ( 77.70%) 0.8814*Ag 20 s( 80.95%)p 0.01( 0.86%)d 0.22( 18.18%) 0.0000 0.0000 0.0000 0.0000 0.8997 0.0000 0.0005 0.0018 0.0098 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0001 0.0925 0.0000 0.0005 0.0001 0.0120 0.0000 -0.0010 0.0000 0.0632 0.0001 0.4215 17. (1.54237) BD ( 1)Ag 15 -Ag 21 ( 35.54%) 0.5962*Ag 15 s( 86.56%)p 0.12( 10.79%)d 0.03( 2.65%) 0.0000 0.0000 0.0001 -0.0002 0.9304 0.0000 -0.0001 -0.0005 0.0612 0.0000 -0.0001 0.0006 -0.2849 0.0000 0.0002 0.0004 -0.1515 -0.0001 -0.0123 -0.0002 0.0486 -0.0001 0.0950 0.0000 -0.1184 -0.0001 -0.0314 ( 64.46%) 0.8028*Ag 21 s( 0.76%)p 5.11( 3.86%)d99.99( 95.38%) 0.0000 0.0000 0.0001 0.0003 0.0869 0.0000 -0.0001 -0.0003 -0.0270 0.0000 0.0006 0.0015 0.0766 0.0000 0.0001 -0.0001 0.1790 0.0001 -0.0194 0.0001 -0.2389 -0.0003 0.9457 0.0001 -0.0452 0.0001 0.0045 18. (1.53613) BD ( 1)Ag 16 -Ag 19 ( 35.88%) 0.5990*Ag 16 s( 86.70%)p 0.12( 10.64%)d 0.03( 2.66%) 0.0000 0.0000 0.0001 -0.0002 0.9311 0.0000 -0.0001 -0.0005 0.0577 0.0000 0.0001 -0.0006 0.2834 0.0000 0.0002 0.0004 -0.1507 0.0001 0.0097 -0.0002 0.0498 0.0001 -0.0944 0.0000 -0.1189 -0.0001 -0.0317 ( 64.12%) 0.8008*Ag 19 s( 0.75%)p 5.25( 3.92%)d99.99( 95.33%) 0.0000 0.0000 0.0001 0.0003 0.0864 0.0000 -0.0001 -0.0002 -0.0268 0.0000 -0.0006 -0.0016 -0.0797 0.0000 0.0001 -0.0001 0.1793 -0.0001 0.0191 0.0001 -0.2280 0.0004 -0.9480 0.0001 -0.0471 0.0001 -0.0001 19. (2.00000) CR ( 1)Ag 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 2)Ag 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Ag 1 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 22. (1.99958) CR ( 4)Ag 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0003 23. (2.00000) CR ( 5)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 6)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99910) CR ( 7)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0006 26. (2.00000) CR ( 8)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 9)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99943) CR (10)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR (11)Ag 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99998) CR (12)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99947) CR (13)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR (14)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR (15)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR (16)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 35. (1.99999) CR (17)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 36. (2.00000) CR (18)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 37. (1.99993) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0005 0.0000 0.0000 38. (1.99994) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 0.0001 0.0000 39. (1.99994) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0001 0.0000 40. (1.99995) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 41. (1.99995) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 -0.0001 0.0000 42. (1.99995) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 -0.0001 0.0000 0.0000 43. (2.00000) CR ( 1)Ag 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (2.00000) CR ( 2)Ag 13 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99997) CR ( 3)Ag 13 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 46. (1.99960) CR ( 4)Ag 13 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0005 47. (2.00000) CR ( 5)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99998) CR ( 6)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99904) CR ( 7)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0005 50. (2.00000) CR ( 8)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 9)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99926) CR (10)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (2.00000) CR (11)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (2.00000) CR (12)Ag 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99855) CR (13)Ag 13 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0028 0.0000 0.0000 0.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (2.00000) CR (14)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR (15)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR (16)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 59. (2.00000) CR (17)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 60. (1.99998) CR (18)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 61. (2.00000) CR ( 1)Ag 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 2)Ag 14 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99997) CR ( 3)Ag 14 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 64. (1.99954) CR ( 4)Ag 14 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 65. (2.00000) CR ( 5)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 6)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 67. (1.99902) CR ( 7)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 -0.0005 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0002 68. (2.00000) CR ( 8)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 69. (1.99999) CR ( 9)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 70. (1.99882) CR (10)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 0.0000 -0.0006 0.0000 -0.0001 0.0000 0.0002 71. (2.00000) CR (11)Ag 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 72. (1.99998) CR (12)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 73. (1.99892) CR (13)Ag 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0006 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0004 0.0000 -0.0002 74. (1.99999) CR (14)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 75. (1.99999) CR (15)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 76. (1.99999) CR (16)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 77. (1.99999) CR (17)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 78. (1.99999) CR (18)Ag 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 1.0000 0.0000 79. (2.00000) CR ( 1)Ag 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (2.00000) CR ( 2)Ag 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.99997) CR ( 3)Ag 15 s(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 82. (1.99954) CR ( 4)Ag 15 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 83. (2.00000) CR ( 5)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 84. (1.99999) CR ( 6)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 85. (1.99902) CR ( 7)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0006 0.0000 0.0005 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0002 86. (2.00000) CR ( 8)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 87. (1.99999) CR ( 9)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (1.99882) CR (10)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0003 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0002 89. (2.00000) CR (11)Ag 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 90. (1.99998) CR (12)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 91. (1.99892) CR (13)Ag 15 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0006 0.0000 0.0003 0.0000 0.0002 0.0000 0.0003 0.0000 -0.0002 92. (1.99999) CR (14)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 93. (1.99999) CR (15)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 94. (1.99999) CR (16)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 95. (1.99999) CR (17)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 96. (1.99999) CR (18)Ag 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 1.0000 0.0000 97. (2.00000) CR ( 1)Ag 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 98. (2.00000) CR ( 2)Ag 16 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 99. (1.99997) CR ( 3)Ag 16 s(100.00%) 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 100. (1.99954) CR ( 4)Ag 16 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0002 101. (2.00000) CR ( 5)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. (1.99999) CR ( 6)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 103. (1.99902) CR ( 7)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0006 0.0000 0.0005 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0002 104. (2.00000) CR ( 8)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (1.99999) CR ( 9)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (1.99882) CR (10)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0000 0.0003 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0002 107. (2.00000) CR (11)Ag 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108. (1.99998) CR (12)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 109. (1.99891) CR (13)Ag 16 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 -0.0001 0.0000 -0.0006 0.0000 0.0003 0.0000 -0.0002 0.0000 0.0004 0.0000 -0.0002 110. (1.99999) CR (14)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111. (1.99999) CR (15)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 112. (1.99999) CR (16)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 113. (1.99999) CR (17)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 114. (1.99999) CR (18)Ag 16 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 1.0000 0.0000 115. (2.00000) CR ( 1)Ag 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 116. (2.00000) CR ( 2)Ag 17 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (1.99997) CR ( 3)Ag 17 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 118. (1.99954) CR ( 4)Ag 17 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0002 119. (2.00000) CR ( 5)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120. (1.99999) CR ( 6)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 121. (1.99902) CR ( 7)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -0.0005 0.0000 -0.0004 0.0000 -0.0001 0.0000 0.0002 122. (2.00000) CR ( 8)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123. (1.99999) CR ( 9)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 124. (1.99882) CR (10)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 -0.0006 0.0000 0.0001 0.0000 -0.0002 125. (2.00000) CR (11)Ag 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 126. (1.99998) CR (12)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 127. (1.99892) CR (13)Ag 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0006 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0004 0.0000 -0.0002 128. (1.99999) CR (14)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 129. (1.99999) CR (15)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 130. (1.99999) CR (16)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 131. (1.99999) CR (17)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0001 0.0000 0.0001 132. (1.99999) CR (18)Ag 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 1.0000 0.0000 133. (2.00000) CR ( 1)Ag 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 134. (2.00000) CR ( 2)Ag 18 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 135. (1.99998) CR ( 3)Ag 18 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (1.99969) CR ( 4)Ag 18 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 137. (2.00000) CR ( 5)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 138. (1.99998) CR ( 6)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 139. (1.99947) CR ( 7)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 140. (2.00000) CR ( 8)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 141. (1.99999) CR ( 9)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 142. (1.99957) CR (10)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 143. (2.00000) CR (11)Ag 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 144. (1.99998) CR (12)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 145. (1.99924) CR (13)Ag 18 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 146. (1.99999) CR (14)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (1.99999) CR (15)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (2.00000) CR (16)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 149. (2.00000) CR (17)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 150. (1.99997) CR (18)Ag 18 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 151. (2.00000) CR ( 1)Ag 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 152. (2.00000) CR ( 2)Ag 19 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 153. (1.99998) CR ( 3)Ag 19 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 154. (1.99964) CR ( 4)Ag 19 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0003 0.0000 0.0003 0.0000 0.0000 155. (2.00000) CR ( 5)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 156. (2.00000) CR ( 6)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 157. (1.99974) CR ( 7)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 158. (2.00000) CR ( 8)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 159. (1.99998) CR ( 9)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0007 0.0000 -0.0003 0.0000 0.0000 160. (1.99927) CR (10)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0004 0.0000 0.0016 0.0000 -0.0001 0.0000 0.0003 161. (2.00000) CR (11)Ag 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 162. (1.99999) CR (12)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 163. (1.99955) CR (13)Ag 19 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 164. (2.00000) CR (14)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 165. (2.00000) CR (15)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 166. (1.99997) CR (16)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 167. (1.99998) CR (17)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 1.0000 -0.0001 0.0000 0.0000 168. (2.00000) CR (18)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 169. (2.00000) CR ( 1)Ag 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 170. (2.00000) CR ( 2)Ag 20 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 171. (1.99998) CR ( 3)Ag 20 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 172. (1.99969) CR ( 4)Ag 20 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 173. (2.00000) CR ( 5)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 174. (1.99998) CR ( 6)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 175. (1.99947) CR ( 7)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 176. (2.00000) CR ( 8)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 177. (1.99999) CR ( 9)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 178. (1.99957) CR (10)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 179. (2.00000) CR (11)Ag 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 180. (1.99998) CR (12)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 181. (1.99924) CR (13)Ag 20 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 182. (1.99999) CR (14)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 183. (1.99999) CR (15)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 184. (2.00000) CR (16)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 185. (2.00000) CR (17)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 186. (1.99997) CR (18)Ag 20 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 187. (2.00000) CR ( 1)Ag 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 188. (2.00000) CR ( 2)Ag 21 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 189. (1.99998) CR ( 3)Ag 21 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 190. (1.99964) CR ( 4)Ag 21 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0003 0.0000 0.0000 191. (2.00000) CR ( 5)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 192. (2.00000) CR ( 6)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 193. (1.99974) CR ( 7)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0004 0.0000 0.0001 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 194. (2.00000) CR ( 8)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 195. (1.99998) CR ( 9)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0007 0.0000 -0.0003 0.0000 0.0000 196. (1.99928) CR (10)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0004 0.0000 -0.0016 0.0000 -0.0001 0.0000 0.0002 197. (2.00000) CR (11)Ag 21 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 198. (1.99999) CR (12)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 199. (1.99955) CR (13)Ag 21 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 200. (1.99999) CR (14)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 201. (2.00000) CR (15)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 202. (1.99997) CR (16)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 203. (1.99998) CR (17)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 -0.0001 0.0000 0.0000 204. (2.00000) CR (18)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 205. (1.99275) LP ( 1)Ag 1 s( 0.18%)p 0.04( 0.01%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0426 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0010 0.0000 0.0017 0.0000 -0.5877 0.0000 -0.8079 206. (1.95738) LP ( 2)Ag 1 s( 12.74%)p 0.03( 0.35%)d 6.82( 86.91%) 0.0000 0.0000 -0.0001 -0.0006 0.3569 0.0000 0.0000 -0.0010 -0.0588 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.0000 -0.0012 0.0000 0.0016 0.0000 -0.7445 0.0000 0.5610 207. (1.91737) LP ( 3)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0032 0.0000 0.0035 -0.0001 -1.0000 0.0000 -0.0021 0.0000 -0.0005 208. (1.89327) LP ( 4)Ag 1 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0008 -0.0435 0.0000 0.0000 0.0000 -0.0001 0.0001 0.9990 0.0000 -0.0046 0.0000 0.0032 0.0000 -0.0100 0.0000 0.0004 209. (1.81926) LP ( 5)Ag 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0003 0.0000 0.0004 -0.0004 -0.0044 0.0000 -0.0045 0.0000 -1.0000 0.0000 -0.0035 0.0000 0.0006 0.0000 -0.0016 210. (1.02483) LP ( 6)Ag 1 s( 84.09%)p 0.05( 4.29%)d 0.14( 11.61%) 0.0000 0.0000 0.0000 0.0000 0.9170 0.0000 0.0000 0.0000 0.2071 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0003 0.0000 0.0016 0.0000 0.0008 0.0000 0.0003 0.0000 0.2960 0.0000 -0.1690 211. (1.85970) LP ( 1) N 2 s( 47.57%)p 1.10( 52.43%) 0.0005 0.6897 0.7241 0.0019 -0.0017 212. (1.98803) LP ( 1)Ag 13 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 -0.0002 0.0042 0.0000 0.0000 0.0005 -0.0333 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 -0.0016 0.0000 0.0014 0.0000 -0.9979 0.0000 -0.0550 213. (1.92129) LP ( 2)Ag 13 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0009 0.0429 0.0000 0.0000 0.0000 0.0001 0.0000 0.9990 0.0000 -0.0009 0.0000 0.0087 0.0000 -0.0081 0.0000 -0.0005 214. (1.90229) LP ( 3)Ag 13 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0087 0.0000 0.0101 0.0001 -0.9999 0.0000 -0.0015 0.0000 -0.0013 215. (1.86560) LP ( 4)Ag 13 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0025 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0013 -0.0419 0.0000 0.0008 -0.0001 0.9990 0.0000 0.0101 0.0000 -0.0013 0.0000 -0.0063 216. (1.85619) LP ( 5)Ag 13 s( 8.48%)p 0.04( 0.30%)d10.76( 91.22%) 0.0000 0.0000 0.0000 -0.0005 0.2912 0.0000 0.0002 -0.0003 0.0548 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 -0.0067 0.0000 0.0011 0.0000 0.0520 -0.0002 -0.9537 217. (1.97176) LP ( 1)Ag 14 s( 0.06%)p 6.45( 0.39%)d99.99( 99.55%) 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0005 -0.0333 0.0000 0.0000 -0.0005 0.0504 0.0000 0.0000 -0.0002 0.0145 0.0000 -0.0839 0.0000 0.4230 0.0000 -0.7346 0.0000 0.5054 0.0000 -0.1207 218. (1.93254) LP ( 2)Ag 14 s( 0.06%)p 8.39( 0.52%)d99.99( 99.42%) 0.0000 0.0000 0.0000 -0.0002 0.0249 0.0000 0.0000 -0.0006 0.0401 0.0000 0.0000 -0.0005 0.0181 0.0000 0.0000 0.0006 -0.0571 0.0000 -0.8066 0.0000 0.1709 0.0000 0.0481 0.0000 -0.0736 0.0001 0.5537 219. (1.89459) LP ( 3)Ag 14 s( 1.42%)p 0.03( 0.04%)d69.58( 98.55%) 0.0000 0.0000 0.0001 -0.0002 0.1190 0.0000 -0.0001 0.0003 0.0003 0.0000 0.0000 0.0002 -0.0071 0.0000 -0.0001 0.0001 -0.0179 0.0000 0.2467 0.0000 0.7838 0.0000 0.5251 0.0000 0.1643 0.0000 0.0866 220. (1.88383) LP ( 4)Ag 14 s( 0.18%)p 1.18( 0.21%)d99.99( 99.60%) 0.0000 0.0000 0.0000 -0.0001 0.0428 0.0000 0.0001 -0.0003 0.0299 0.0000 0.0000 0.0002 -0.0289 0.0000 0.0001 0.0000 0.0205 0.0000 -0.4851 0.0000 -0.1276 0.0000 0.3813 0.0000 0.4287 0.0000 -0.6444 221. (1.75685) LP ( 5)Ag 14 s( 0.53%)p 0.22( 0.12%)d99.99( 99.36%) 0.0000 0.0000 0.0000 -0.0002 0.0725 0.0000 0.0000 -0.0002 -0.0027 0.0000 0.0000 0.0002 -0.0319 0.0000 -0.0001 -0.0004 -0.0114 0.0000 0.2078 0.0001 -0.3924 0.0000 0.1630 -0.0001 0.7195 -0.0001 0.5021 222. (1.01692) LP*( 6)Ag 14 s( 96.43%)p 0.01( 1.44%)d 0.02( 2.14%) 0.0000 0.0000 0.0000 0.0000 0.9820 0.0000 0.0000 0.0000 0.0188 0.0000 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.1129 0.0000 -0.0033 0.0000 -0.0735 0.0000 -0.0712 0.0000 -0.1014 0.0000 -0.0245 223. (1.97167) LP ( 1)Ag 15 s( 0.05%)p 8.14( 0.40%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.0000 0.0000 0.0005 -0.0335 0.0000 0.0000 -0.0005 0.0513 0.0000 0.0000 0.0002 -0.0141 0.0000 -0.0837 0.0000 -0.4220 0.0000 0.7342 0.0000 0.5070 0.0000 -0.1203 224. (1.93258) LP ( 2)Ag 15 s( 0.06%)p 8.02( 0.52%)d99.99( 99.42%) 0.0000 0.0000 0.0000 -0.0002 0.0254 0.0000 0.0000 -0.0006 0.0400 0.0000 0.0000 -0.0005 0.0180 0.0000 0.0000 -0.0006 0.0571 0.0000 -0.8061 0.0000 -0.1761 0.0000 -0.0515 0.0000 -0.0726 0.0001 0.5527 225. (1.89456) LP ( 3)Ag 15 s( 1.47%)p 0.03( 0.04%)d67.01( 98.49%) 0.0000 0.0000 0.0001 -0.0002 0.1212 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0002 -0.0077 0.0000 0.0001 -0.0001 0.0176 0.0000 0.2551 0.0000 -0.7846 0.0000 -0.5207 0.0000 0.1598 0.0000 0.0874 226. (1.88391) LP ( 4)Ag 15 s( 0.21%)p 1.06( 0.22%)d99.99( 99.58%) 0.0000 0.0000 0.0000 -0.0001 0.0454 0.0000 0.0001 -0.0003 0.0300 0.0000 0.0000 0.0002 -0.0293 0.0000 -0.0001 0.0000 -0.0205 0.0000 -0.4817 0.0000 0.1221 0.0000 -0.3857 0.0000 0.4302 0.0000 -0.6442 227. (1.75626) LP ( 5)Ag 15 s( 0.93%)p 0.17( 0.16%)d99.99( 98.92%) 0.0000 0.0000 0.0000 -0.0002 0.0964 0.0000 0.0000 -0.0002 -0.0012 0.0000 0.0000 0.0003 -0.0386 0.0000 0.0001 0.0004 0.0076 0.0000 0.2076 -0.0001 0.3927 0.0000 -0.1626 -0.0001 0.7159 -0.0001 0.5028 228. (1.97176) LP ( 1)Ag 16 s( 0.05%)p 8.15( 0.39%)d99.99( 99.56%) 0.0000 0.0000 0.0000 0.0000 0.0220 0.0000 0.0000 0.0005 -0.0329 0.0000 0.0000 0.0005 -0.0514 0.0000 0.0000 0.0002 -0.0141 0.0000 0.0944 0.0000 -0.4143 0.0000 -0.7386 0.0000 0.5044 0.0000 -0.1229 229. (1.93252) LP ( 2)Ag 16 s( 0.06%)p 8.02( 0.52%)d99.99( 99.42%) 0.0000 0.0000 0.0000 -0.0002 0.0254 0.0000 0.0000 -0.0006 0.0402 0.0000 0.0000 0.0005 -0.0176 0.0000 0.0000 -0.0006 0.0570 0.0000 0.8054 0.0000 -0.1752 0.0000 0.0479 0.0000 -0.0886 0.0001 0.5520 230. (1.89464) LP ( 3)Ag 16 s( 1.48%)p 0.02( 0.04%)d66.32( 98.48%) 0.0000 0.0000 0.0001 -0.0002 0.1219 0.0000 -0.0001 0.0003 0.0001 0.0000 0.0000 -0.0002 0.0080 0.0000 0.0001 -0.0001 0.0175 0.0000 -0.2470 0.0000 -0.7891 0.0000 0.5150 0.0000 0.1690 0.0000 0.0854 231. (1.88373) LP ( 4)Ag 16 s( 0.20%)p 1.10( 0.22%)d99.99( 99.58%) 0.0000 0.0000 0.0000 -0.0001 0.0446 0.0000 0.0001 -0.0003 0.0298 0.0000 0.0000 -0.0002 0.0298 0.0000 -0.0001 0.0000 -0.0207 0.0000 0.4910 0.0000 0.1245 0.0000 0.3850 0.0000 0.4197 0.0000 -0.6441 232. (1.75592) LP ( 5)Ag 16 s( 0.93%)p 0.17( 0.16%)d99.99( 98.92%) 0.0000 0.0000 0.0000 -0.0002 0.0963 0.0000 0.0000 -0.0002 -0.0016 0.0000 0.0000 -0.0003 0.0386 0.0000 0.0001 0.0004 0.0075 0.0000 -0.1931 -0.0001 0.3914 0.0000 0.1637 -0.0001 0.7199 -0.0001 0.5036 233. (1.97181) LP ( 1)Ag 17 s( 0.06%)p 6.47( 0.39%)d99.99( 99.55%) 0.0000 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 0.0005 -0.0327 0.0000 0.0000 0.0005 -0.0509 0.0000 0.0000 -0.0002 0.0143 0.0000 0.0936 0.0000 0.4175 0.0000 0.7373 0.0000 0.5051 0.0000 -0.1175 234. (1.93242) LP ( 2)Ag 17 s( 0.06%)p 8.65( 0.52%)d99.99( 99.42%) 0.0000 0.0000 -0.0001 -0.0002 0.0245 0.0000 0.0000 -0.0006 0.0403 0.0000 0.0000 0.0005 -0.0175 0.0000 0.0000 0.0006 -0.0571 0.0000 0.8064 0.0000 0.1688 0.0000 -0.0472 0.0000 -0.0903 0.0001 0.5523 235. (1.89469) LP ( 3)Ag 17 s( 1.42%)p 0.03( 0.04%)d69.58( 98.55%) 0.0000 0.0000 0.0001 -0.0002 0.1190 0.0000 -0.0001 0.0003 0.0005 0.0000 0.0000 -0.0002 0.0072 0.0000 -0.0001 0.0001 -0.0182 0.0000 -0.2435 0.0000 0.7894 0.0000 -0.5175 0.0000 0.1645 0.0000 0.0900 236. (1.88412) LP ( 4)Ag 17 s( 0.20%)p 1.11( 0.22%)d99.99( 99.59%) 0.0000 0.0000 0.0000 -0.0001 0.0443 0.0000 0.0001 -0.0003 0.0295 0.0000 0.0000 -0.0002 0.0296 0.0000 0.0001 0.0000 0.0207 0.0000 0.4911 0.0000 -0.1204 0.0000 -0.3835 0.0000 0.4204 0.0000 -0.6452 237. (1.75686) LP ( 5)Ag 17 s( 0.53%)p 0.22( 0.11%)d99.99( 99.36%) 0.0000 0.0000 0.0000 -0.0002 0.0725 0.0000 0.0000 -0.0002 -0.0031 0.0000 0.0000 -0.0003 0.0316 0.0000 -0.0001 -0.0004 -0.0115 0.0000 -0.1938 0.0001 -0.3903 0.0000 -0.1694 -0.0001 0.7226 -0.0001 0.5028 238. (1.01703) LP*( 6)Ag 17 s( 96.42%)p 0.01( 1.44%)d 0.02( 2.15%) 0.0000 0.0000 0.0000 0.0000 0.9819 0.0000 0.0000 0.0000 0.0191 0.0000 0.0000 0.0000 -0.0347 0.0000 0.0000 0.0000 0.1130 0.0000 0.0011 0.0000 -0.0741 0.0000 0.0714 0.0000 -0.1017 0.0000 -0.0237 239. (1.99066) LP ( 1)Ag 18 s( 1.00%)p 0.02( 0.02%)d98.52( 98.98%) 0.0000 0.0000 0.0000 -0.0001 0.1002 0.0000 0.0000 0.0001 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0073 0.0000 -0.0102 0.0000 0.1014 0.0000 0.0009 0.0000 -0.9878 0.0000 -0.0600 240. (1.98576) LP ( 2)Ag 18 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.4794 0.0000 0.0035 0.0000 -0.8774 0.0000 -0.0054 0.0000 -0.0004 241. (1.97562) LP ( 3)Ag 18 s( 3.66%)p 0.04( 0.13%)d26.28( 96.21%) 0.0000 0.0000 0.0000 -0.0003 0.1913 0.0000 0.0000 0.0004 -0.0305 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0005 -0.0196 0.0000 -0.0012 0.0000 -0.8798 0.0000 -0.0036 0.0000 -0.0445 0.0000 -0.4313 242. (1.86121) LP ( 4)Ag 18 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0003 -0.0002 0.0352 0.0000 0.0000 0.0000 0.0000 0.0001 0.8772 0.0000 -0.0021 0.0001 0.4787 0.0000 -0.0087 0.0000 -0.0009 243. (1.66278) LP ( 5)Ag 18 s( 14.08%)p 0.06( 0.80%)d 6.05( 85.12%) 0.0000 0.0000 0.0000 -0.0001 0.3752 0.0000 0.0005 0.0011 -0.0575 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 -0.0003 0.0684 0.0000 0.0004 0.0000 0.4614 0.0000 0.0017 0.0000 0.1344 0.0000 -0.7876 244. (1.99472) LP ( 1)Ag 19 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0064 0.0000 0.0015 0.0000 -0.9720 0.0000 0.2349 0.0000 0.0022 0.0000 -0.0026 245. (1.99373) LP ( 2)Ag 19 s( 4.41%)p 0.04( 0.18%)d21.63( 95.41%) 0.0000 0.0000 0.0000 -0.0001 0.2100 0.0000 0.0000 0.0000 0.0136 0.0000 0.0000 0.0001 0.0401 0.0000 0.0000 0.0000 0.0005 0.0000 0.0507 0.0000 0.0036 0.0000 0.0010 0.0000 0.2968 0.0000 -0.9292 246. (1.98573) LP ( 3)Ag 19 s( 0.59%)p 0.05( 0.03%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0768 0.0000 0.0000 0.0004 -0.0159 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9626 0.0000 -0.0017 0.0000 -0.0002 0.0000 -0.2346 0.0000 -0.1101 247. (1.96662) LP ( 4)Ag 19 s( 16.43%)p 0.00( 0.03%)d 5.09( 83.54%) 0.0000 0.0000 0.0001 -0.0003 0.4053 0.0000 0.0000 0.0001 -0.0113 0.0000 0.0000 0.0007 -0.0112 0.0000 0.0000 0.0000 0.0010 0.0000 -0.2070 0.0000 -0.0007 0.0000 -0.0065 0.0001 0.8218 0.0000 0.3422 248. (1.60019) LP ( 5)Ag 19 s( 77.77%)p 0.00( 0.11%)d 0.28( 22.12%) 0.0000 0.0000 0.0000 0.0001 0.8819 0.0000 0.0001 0.0002 -0.0029 0.0000 0.0007 0.0018 0.0269 0.0000 0.0000 0.0000 -0.0179 0.0001 0.1651 0.0000 0.0221 0.0000 0.0939 -0.0001 -0.4232 -0.0001 0.0744 249. (1.99064) LP ( 1)Ag 20 s( 1.00%)p 0.02( 0.02%)d98.97( 98.98%) 0.0000 0.0000 0.0000 -0.0001 0.1000 0.0000 0.0000 0.0001 -0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0072 0.0000 -0.0080 0.0000 -0.1024 0.0000 0.0008 0.0000 -0.9877 0.0000 -0.0607 250. (1.98576) LP ( 2)Ag 20 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 -0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.4772 0.0000 -0.0021 0.0000 0.8787 0.0000 -0.0029 0.0000 0.0010 251. (1.97563) LP ( 3)Ag 20 s( 3.62%)p 0.04( 0.13%)d26.62( 96.25%) 0.0000 0.0000 0.0000 -0.0003 0.1902 0.0000 0.0000 0.0004 -0.0306 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0005 0.0197 0.0000 -0.0015 0.0000 0.8817 0.0000 0.0032 0.0000 -0.0457 0.0000 -0.4277 252. (1.86105) LP ( 4)Ag 20 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.0002 0.0351 0.0000 0.0000 0.0000 0.0000 0.0001 0.8785 0.0000 0.0020 -0.0001 -0.4765 0.0000 -0.0076 0.0000 -0.0016 253. (1.66233) LP ( 5)Ag 20 s( 14.02%)p 0.06( 0.80%)d 6.08( 85.18%) 0.0000 0.0000 0.0000 -0.0001 0.3744 0.0000 0.0005 0.0011 -0.0575 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0003 -0.0687 0.0000 0.0006 0.0000 -0.4575 0.0000 -0.0003 0.0000 0.1350 0.0000 -0.7901 254. (1.99472) LP ( 1)Ag 21 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0064 0.0000 -0.0015 0.0000 0.9692 0.0000 0.2460 0.0000 0.0001 0.0000 0.0004 255. (1.99376) LP ( 2)Ag 21 s( 4.26%)p 0.04( 0.18%)d22.45( 95.56%) 0.0000 0.0000 0.0000 -0.0001 0.2063 0.0000 0.0000 0.0000 0.0143 0.0000 0.0000 -0.0001 -0.0399 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0499 0.0000 -0.0003 0.0000 0.0019 0.0000 0.2926 0.0000 -0.9314 256. (1.98570) LP ( 3)Ag 21 s( 0.59%)p 0.05( 0.03%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0767 0.0000 0.0000 0.0004 -0.0158 0.0000 0.0000 0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.9563 0.0000 0.0013 0.0000 0.0011 0.0000 -0.2572 0.0000 -0.1150 257. (1.96660) LP ( 4)Ag 21 s( 16.58%)p 0.00( 0.02%)d 5.03( 83.39%) 0.0000 0.0000 0.0001 -0.0003 0.4072 0.0000 0.0000 0.0001 -0.0113 0.0000 0.0000 -0.0007 0.0109 0.0000 0.0000 0.0000 0.0008 0.0000 0.2276 0.0000 -0.0008 0.0000 0.0033 0.0001 0.8186 0.0000 0.3346 258. (1.59906) LP ( 5)Ag 21 s( 77.77%)p 0.00( 0.10%)d 0.28( 22.13%) 0.0000 0.0000 0.0000 0.0001 0.8819 0.0000 0.0001 0.0003 -0.0029 0.0000 -0.0007 -0.0018 -0.0253 0.0000 0.0000 0.0000 -0.0178 -0.0001 -0.1747 0.0000 0.0232 0.0000 -0.0938 -0.0001 -0.4195 -0.0001 0.0737 259. (0.09487) RY*( 1)Ag 1 s( 2.98%)p31.97( 95.36%)d 0.56( 1.66%) 0.0000 0.0000 0.0000 0.0000 0.1727 0.0000 0.0000 0.0000 -0.9765 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0006 0.0000 0.0001 0.0000 -0.0001 0.0000 0.1125 0.0000 -0.0629 260. (0.08738) RY*( 2)Ag 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 -0.9990 0.0000 0.0000 0.0000 -0.0037 0.0000 -0.0435 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0007 0.0000 -0.0001 261. (0.07537) RY*( 3)Ag 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 -0.0044 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 262. (0.11550) RY*( 1)Ag 13 s( 0.07%)p99.99( 99.58%)d 4.94( 0.35%) 0.0000 0.0000 0.0000 0.0000 0.0267 0.0000 0.0000 0.0000 -0.9979 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0005 0.0000 0.0000 0.0000 0.0001 0.0000 0.0360 0.0000 -0.0472 263. (0.08597) RY*( 2)Ag 13 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0000 -0.9991 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0429 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0005 0.0000 0.0000 264. (0.26454) RY*( 1)Ag 14 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0807 0.0000 0.0000 0.0000 0.9552 0.0000 0.0000 0.0000 -0.2754 0.0000 0.0168 0.0000 -0.0387 0.0000 0.0524 0.0000 0.0138 0.0000 -0.0201 265. (0.16467) RY*( 2)Ag 14 s( 0.29%)p99.99( 99.05%)d 2.29( 0.66%) 0.0000 0.0000 0.0000 0.0000 0.0536 0.0000 0.0000 0.0000 0.7874 0.0000 0.0000 0.0000 -0.1055 0.0000 0.0000 0.0000 -0.5995 0.0000 0.0507 0.0000 -0.0024 0.0000 -0.0502 0.0000 0.0054 0.0000 -0.0381 266. (0.10679) RY*( 3)Ag 14 s( 1.04%)p95.09( 98.75%)d 0.21( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.1019 0.0000 0.0000 0.0000 -0.6078 0.0000 0.0000 0.0000 -0.2653 0.0000 0.0000 0.0000 -0.7401 0.0000 -0.0099 0.0000 -0.0162 0.0000 -0.0125 0.0000 -0.0126 0.0000 -0.0382 267. (0.34371) RY*( 1)Ag 15 s( 9.89%)p 9.06( 89.55%)d 0.06( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.3145 0.0000 0.0000 0.0000 -0.0975 0.0000 0.0000 0.0000 0.9253 0.0000 0.0000 0.0000 0.1728 0.0000 0.0122 0.0000 0.0598 0.0000 -0.0292 0.0000 -0.0205 0.0000 -0.0239 268. (0.16549) RY*( 2)Ag 15 s( 0.10%)p99.99( 99.26%)d 6.02( 0.63%) 0.0000 0.0000 0.0000 0.0000 0.0324 0.0000 0.0000 0.0000 0.7739 0.0000 0.0000 0.0000 -0.0466 0.0000 0.0000 0.0000 0.6257 0.0000 0.0516 0.0000 0.0035 0.0000 0.0453 0.0000 0.0085 0.0000 -0.0389 269. (0.10727) RY*( 3)Ag 15 s( 0.73%)p99.99( 99.07%)d 0.27( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0853 0.0000 0.0000 0.0000 -0.6198 0.0000 0.0000 0.0000 -0.2348 0.0000 0.0000 0.0000 0.7426 0.0000 -0.0099 0.0000 0.0164 0.0000 0.0092 0.0000 -0.0105 0.0000 -0.0378 270. (0.34272) RY*( 1)Ag 16 s( 9.75%)p 9.20( 89.70%)d 0.06( 0.55%) 0.0000 0.0000 0.0000 0.0000 0.3122 0.0000 0.0000 0.0000 -0.0875 0.0000 0.0000 0.0000 -0.9271 0.0000 0.0000 0.0000 0.1727 0.0000 -0.0126 0.0000 0.0593 0.0000 0.0300 0.0000 -0.0198 0.0000 -0.0239 271. (0.16559) RY*( 2)Ag 16 s( 0.10%)p99.99( 99.27%)d 6.02( 0.63%) 0.0000 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.0000 0.7732 0.0000 0.0000 0.0000 0.0549 0.0000 0.0000 0.0000 0.6260 0.0000 -0.0515 0.0000 0.0040 0.0000 -0.0451 0.0000 0.0094 0.0000 -0.0389 272. (0.10741) RY*( 3)Ag 16 s( 0.72%)p99.99( 99.08%)d 0.28( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0849 0.0000 0.0000 0.0000 -0.6226 0.0000 0.0000 0.0000 0.2275 0.0000 0.0000 0.0000 0.7426 0.0000 0.0097 0.0000 0.0166 0.0000 -0.0089 0.0000 -0.0107 0.0000 -0.0378 273. (0.26465) RY*( 1)Ag 17 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 -0.0695 0.0000 0.0000 0.0000 -0.9552 0.0000 0.0000 0.0000 -0.2787 0.0000 -0.0164 0.0000 -0.0381 0.0000 -0.0529 0.0000 0.0139 0.0000 -0.0207 274. (0.16433) RY*( 2)Ag 17 s( 0.29%)p99.99( 99.05%)d 2.27( 0.66%) 0.0000 0.0000 0.0000 0.0000 0.0538 0.0000 0.0000 0.0000 0.7858 0.0000 0.0000 0.0000 0.1169 0.0000 0.0000 0.0000 -0.5995 0.0000 -0.0505 0.0000 -0.0030 0.0000 0.0504 0.0000 0.0064 0.0000 -0.0379 275. (0.10663) RY*( 3)Ag 17 s( 1.04%)p95.31( 98.75%)d 0.21( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.1018 0.0000 0.0000 0.0000 -0.6114 0.0000 0.0000 0.0000 0.2607 0.0000 0.0000 0.0000 -0.7388 0.0000 0.0096 0.0000 -0.0162 0.0000 0.0125 0.0000 -0.0127 0.0000 -0.0381 276. (0.10307) RY*( 1)Ag 18 s( 0.38%)p99.99( 99.29%)d 0.85( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0620 0.0000 0.0000 0.0000 0.5375 0.0000 0.0000 0.0000 0.0028 0.0000 0.0000 0.0000 0.8390 0.0000 0.0000 0.0000 -0.0426 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0382 277. (0.06688) RY*( 2)Ag 18 s( 0.03%)p99.99( 98.89%)d40.19( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.0000 -0.8406 0.0000 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0000 0.5314 0.0000 0.0000 0.0000 -0.0283 0.0000 -0.0001 0.0000 0.0060 0.0000 0.0997 278. (0.06253) RY*( 3)Ag 18 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0060 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0233 0.0000 0.0002 0.0000 -0.0307 0.0000 0.0002 0.0000 0.0001 279. (0.25003) RY*( 1)Ag 19 s( 0.04%)p99.99( 99.07%)d23.13( 0.90%) 0.0000 0.0000 0.0000 0.0000 0.0197 0.0000 0.0000 0.0000 -0.1572 0.0000 0.0000 0.0000 -0.9828 0.0000 0.0000 0.0000 -0.0120 0.0000 0.0056 0.0000 0.0198 0.0000 0.0822 0.0000 -0.0058 0.0000 -0.0417 280. (0.04981) RY*( 2)Ag 19 s( 0.01%)p99.99( 99.92%)d 5.66( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0000 0.9865 0.0000 0.0000 0.0000 -0.1593 0.0000 0.0000 0.0000 -0.0270 0.0000 -0.0167 0.0000 -0.0045 0.0000 -0.0177 0.0000 -0.0019 0.0000 0.0085 281. (0.04534) RY*( 3)Ag 19 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0300 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.9832 0.0000 -0.0007 0.0000 0.0484 0.0000 0.1736 0.0000 -0.0002 0.0000 0.0012 282. (0.10311) RY*( 1)Ag 20 s( 0.38%)p99.99( 99.29%)d 0.85( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0618 0.0000 0.0000 0.0000 0.5412 0.0000 0.0000 0.0000 0.0029 0.0000 0.0000 0.0000 -0.8367 0.0000 0.0000 0.0000 0.0426 0.0000 0.0001 0.0000 -0.0005 0.0000 0.0379 283. (0.06694) RY*( 2)Ag 20 s( 0.03%)p99.99( 98.89%)d40.18( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0164 0.0000 0.0000 0.0000 -0.8382 0.0000 0.0000 0.0000 0.0069 0.0000 0.0000 0.0000 -0.5350 0.0000 -0.0001 0.0000 0.0281 0.0000 0.0002 0.0000 0.0059 0.0000 0.1000 284. (0.06266) RY*( 3)Ag 20 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0042 0.0000 0.0000 0.0000 0.9992 0.0000 0.0000 0.0000 0.0062 0.0000 -0.0233 0.0000 -0.0004 0.0000 0.0306 0.0000 0.0002 0.0000 -0.0009 285. (0.24636) RY*( 1)Ag 21 s( 0.03%)p99.99( 99.11%)d25.34( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 0.0000 0.0000 -0.1680 0.0000 0.0000 0.0000 0.9812 0.0000 0.0000 0.0000 -0.0094 0.0000 -0.0056 0.0000 0.0201 0.0000 -0.0793 0.0000 -0.0053 0.0000 -0.0421 286. (0.04976) RY*( 2)Ag 21 s( 0.01%)p99.99( 99.92%)d 5.92( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0000 0.9845 0.0000 0.0000 0.0000 0.1701 0.0000 0.0000 0.0000 -0.0315 0.0000 0.0167 0.0000 -0.0049 0.0000 0.0183 0.0000 -0.0023 0.0000 0.0087 287. (0.04528) RY*( 3)Ag 21 s( 0.00%)p 1.00( 96.77%)d 0.03( 3.23%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0348 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.9831 0.0000 0.0007 0.0000 0.0503 0.0000 -0.1724 0.0000 -0.0003 0.0000 0.0004 288. (0.01659) BD*( 1) N 2 - C 3 ( 43.18%) 0.6571* N 2 s( 26.22%)p 2.81( 73.78%) 0.0002 -0.5120 0.4896 -0.7058 0.0067 ( 56.82%) -0.7538* C 3 s( 31.51%)p 2.17( 68.49%) -0.0001 -0.5614 -0.3943 0.7276 -0.0074 289. (0.39911) BD*( 2) N 2 - C 3 ( 41.24%) 0.6422* N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0112 -0.9999 ( 58.76%) -0.7666* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0022 -0.0114 -0.9999 290. (0.01659) BD*( 1) N 2 - C 4 ( 43.18%) 0.6571* N 2 s( 26.21%)p 2.81( 73.79%) 0.0002 -0.5120 0.4858 0.7083 -0.0092 ( 56.82%) -0.7538* C 4 s( 31.51%)p 2.17( 68.49%) -0.0001 -0.5614 -0.3905 -0.7296 0.0091 291. (0.01877) BD*( 1) C 3 - C 5 ( 49.70%) 0.7050* C 3 s( 35.32%)p 1.83( 64.68%) -0.0001 -0.5943 0.8039 -0.0229 -0.0016 ( 50.30%) -0.7092* C 5 s( 33.57%)p 1.98( 66.43%) 0.0000 -0.5794 -0.8149 0.0154 0.0018 292. (0.01523) BD*( 1) C 3 - H 8 ( 46.83%) 0.6843* C 3 s( 33.16%)p 2.02( 66.84%) 0.0001 -0.5759 -0.4453 -0.6856 0.0088 ( 53.17%) -0.7292* H 8 s(100.00%) -1.0000 293. (0.01877) BD*( 1) C 4 - C 6 ( 49.70%) 0.7050* C 4 s( 35.32%)p 1.83( 64.68%) -0.0001 -0.5943 0.8038 0.0271 -0.0021 ( 50.30%) -0.7092* C 6 s( 33.57%)p 1.98( 66.43%) 0.0000 -0.5794 -0.8148 -0.0197 0.0022 294. (0.30308) BD*( 2) C 4 - C 6 ( 52.09%) 0.7217* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 0.0112 0.9999 ( 47.91%) -0.6922* C 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0024 0.0113 0.9999 295. (0.01523) BD*( 1) C 4 - H 9 ( 46.83%) 0.6843* C 4 s( 33.16%)p 2.02( 66.84%) 0.0001 -0.5759 -0.4489 0.6832 -0.0066 ( 53.17%) -0.7292* H 9 s(100.00%) -1.0000 296. (0.01062) BD*( 1) C 5 - C 7 ( 50.08%) 0.7077* C 5 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4272 -0.6915 0.0088 ( 49.92%) -0.7065* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.3983 0.7081 -0.0090 297. (0.30001) BD*( 2) C 5 - C 7 ( 47.14%) 0.6866* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0113 -0.9999 ( 52.86%) -0.7270* C 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0024 -0.0113 -0.9999 298. (0.00964) BD*( 1) C 5 - H 10 ( 47.10%) 0.6863* C 5 s( 32.50%)p 2.08( 67.50%) 0.0000 -0.5701 0.3917 -0.7222 0.0072 ( 52.90%) -0.7273* H 10 s(100.00%) -1.0000 299. (0.01062) BD*( 1) C 6 - C 7 ( 50.08%) 0.7077* C 6 s( 33.93%)p 1.95( 66.07%) 0.0000 0.5825 -0.4308 0.6892 -0.0067 ( 49.92%) -0.7065* C 7 s( 33.98%)p 1.94( 66.02%) 0.0000 0.5829 0.4021 -0.7060 0.0070 300. (0.00964) BD*( 1) C 6 - H 11 ( 47.10%) 0.6863* C 6 s( 32.50%)p 2.08( 67.50%) 0.0000 -0.5701 0.3878 0.7242 -0.0091 ( 52.90%) -0.7273* H 11 s(100.00%) -1.0000 301. (0.01023) BD*( 1) C 7 - H 12 ( 47.20%) 0.6870* C 7 s( 32.03%)p 2.12( 67.97%) 0.0000 -0.5660 0.8244 0.0022 -0.0020 ( 52.80%) -0.7267* H 12 s(100.00%) -1.0000 302. (0.26402) BD*( 1)Ag 13 -Ag 18 ( 77.66%) 0.8813*Ag 13 s( 45.70%)p 1.09( 49.94%)d 0.10( 4.36%) 0.0000 0.0000 -0.0001 0.0000 0.6760 0.0000 0.0004 0.0007 0.0073 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0004 0.0019 0.7067 0.0000 0.0000 0.0004 0.0292 0.0000 0.0001 0.0000 -0.0088 0.0000 0.2065 ( 22.34%) -0.4726*Ag 18 s( 80.84%)p 0.01( 0.87%)d 0.23( 18.29%) 0.0000 0.0000 0.0000 0.0000 0.8991 0.0000 0.0005 0.0018 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 -0.0927 0.0000 0.0003 -0.0001 -0.0132 0.0000 0.0000 0.0000 0.0634 0.0001 0.4227 303. (0.26452) BD*( 1)Ag 13 -Ag 20 ( 77.70%) 0.8814*Ag 13 s( 45.75%)p 1.09( 49.90%)d 0.10( 4.36%) 0.0000 0.0000 -0.0001 0.0001 0.6764 0.0000 0.0004 0.0007 0.0087 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0004 -0.0019 -0.7063 0.0000 0.0000 -0.0004 -0.0301 0.0000 -0.0004 0.0000 -0.0087 0.0000 0.2064 ( 22.30%) -0.4723*Ag 20 s( 80.95%)p 0.01( 0.86%)d 0.22( 18.18%) 0.0000 0.0000 0.0000 0.0000 0.8997 0.0000 0.0005 0.0018 0.0098 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0001 0.0925 0.0000 0.0005 0.0001 0.0120 0.0000 -0.0010 0.0000 0.0632 0.0001 0.4215 304. (0.60358) BD*( 1)Ag 15 -Ag 21 ( 64.46%) 0.8028*Ag 15 s( 86.56%)p 0.12( 10.79%)d 0.03( 2.65%) 0.0000 0.0000 0.0001 -0.0002 0.9304 0.0000 -0.0001 -0.0005 0.0612 0.0000 -0.0001 0.0006 -0.2849 0.0000 0.0002 0.0004 -0.1515 -0.0001 -0.0123 -0.0002 0.0486 -0.0001 0.0950 0.0000 -0.1184 -0.0001 -0.0314 ( 35.54%) -0.5962*Ag 21 s( 0.76%)p 5.11( 3.86%)d99.99( 95.38%) 0.0000 0.0000 0.0001 0.0003 0.0869 0.0000 -0.0001 -0.0003 -0.0270 0.0000 0.0006 0.0015 0.0766 0.0000 0.0001 -0.0001 0.1790 0.0001 -0.0194 0.0001 -0.2389 -0.0003 0.9457 0.0001 -0.0452 0.0001 0.0045 305. (0.60474) BD*( 1)Ag 16 -Ag 19 ( 64.12%) 0.8008*Ag 16 s( 86.70%)p 0.12( 10.64%)d 0.03( 2.66%) 0.0000 0.0000 0.0001 -0.0002 0.9311 0.0000 -0.0001 -0.0005 0.0577 0.0000 0.0001 -0.0006 0.2834 0.0000 0.0002 0.0004 -0.1507 0.0001 0.0097 -0.0002 0.0498 0.0001 -0.0944 0.0000 -0.1189 -0.0001 -0.0317 ( 35.88%) -0.5990*Ag 19 s( 0.75%)p 5.25( 3.92%)d99.99( 95.33%) 0.0000 0.0000 0.0001 0.0003 0.0864 0.0000 -0.0001 -0.0002 -0.0268 0.0000 -0.0006 -0.0016 -0.0797 0.0000 0.0001 -0.0001 0.1793 -0.0001 0.0191 0.0001 -0.2280 0.0004 -0.9480 0.0001 -0.0471 0.0001 -0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 2 - C 3 90.5 120.8 90.4 124.7 4.0 89.5 298.5 2.3 2. BD ( 2) N 2 - C 3 90.5 120.8 0.7 77.9 90.0 0.7 78.8 90.0 3. BD ( 1) N 2 - C 4 89.4 239.5 89.4 235.6 4.0 90.6 61.8 2.3 7. BD ( 2) C 4 - C 6 89.8 181.9 0.7 78.4 90.0 0.7 78.0 90.0 9. BD ( 1) C 5 - C 7 89.4 239.6 89.4 238.3 1.3 90.6 60.6 1.0 10. BD ( 2) C 5 - C 7 89.4 239.6 0.7 78.0 90.0 0.7 78.0 90.0 12. BD ( 1) C 6 - C 7 90.5 120.7 90.5 122.0 1.3 89.5 299.7 1.0 15. BD ( 1)Ag 13 -Ag 18 4.1 180.2 0.7 358.8 4.8 -- -- -- 16. BD ( 1)Ag 13 -Ag 20 176.0 179.3 179.2 2.9 4.8 -- -- -- 211. LP ( 1) N 2 -- -- 90.1 0.1 -- -- -- -- 262. RY*( 1)Ag 13 -- -- 90.1 180.4 -- -- -- -- 264. RY*( 1)Ag 14 -- -- 106.0 94.8 -- -- -- -- 265. RY*( 2)Ag 14 -- -- 127.0 352.4 -- -- -- -- 266. RY*( 3)Ag 14 -- -- 138.1 203.6 -- -- -- -- 267. RY*( 1)Ag 15 -- -- 79.5 96.0 -- -- -- -- 268. RY*( 2)Ag 15 -- -- 51.1 356.6 -- -- -- -- 269. RY*( 3)Ag 15 -- -- 41.7 200.8 -- -- -- -- 270. RY*( 1)Ag 16 -- -- 79.5 264.6 -- -- -- -- 271. RY*( 2)Ag 16 -- -- 51.1 4.1 -- -- -- -- 272. RY*( 3)Ag 16 -- -- 41.8 159.9 -- -- -- -- 273. RY*( 1)Ag 17 -- -- 106.2 265.8 -- -- -- -- 274. RY*( 2)Ag 17 -- -- 127.0 8.5 -- -- -- -- 275. RY*( 3)Ag 17 -- -- 138.0 156.9 -- -- -- -- 276. RY*( 1)Ag 18 -- -- 32.6 0.3 -- -- -- -- 279. RY*( 1)Ag 19 -- -- 90.7 260.9 -- -- -- -- 282. RY*( 1)Ag 20 -- -- 147.1 0.3 -- -- -- -- 285. RY*( 1)Ag 21 -- -- 90.5 99.7 -- -- -- -- 289. BD*( 2) N 2 - C 3 90.5 120.8 0.7 77.9 90.0 0.7 78.8 90.0 294. BD*( 2) C 4 - C 6 89.8 181.9 0.7 78.4 90.0 0.7 78.0 90.0 297. BD*( 2) C 5 - C 7 89.4 239.6 0.7 78.0 90.0 0.7 78.0 90.0 302. BD*( 1)Ag 13 -Ag 18 4.1 180.2 0.7 358.8 4.8 -- -- -- 303. BD*( 1)Ag 13 -Ag 20 176.0 179.3 179.2 2.9 4.8 -- -- -- Natural Bond Orbitals (Summary): NBO Occupancy ----------------------------------------------- Molecular unit 1 (Ag) 19. CR ( 1)Ag 1 2.00000 20. CR ( 2)Ag 1 2.00000 21. CR ( 3)Ag 1 1.99997 22. CR ( 4)Ag 1 1.99958 23. CR ( 5)Ag 1 2.00000 24. CR ( 6)Ag 1 1.99999 25. CR ( 7)Ag 1 1.99910 26. CR ( 8)Ag 1 2.00000 27. CR ( 9)Ag 1 1.99999 28. CR ( 10)Ag 1 1.99943 29. CR ( 11)Ag 1 2.00000 30. CR ( 12)Ag 1 1.99998 31. CR ( 13)Ag 1 1.99947 32. CR ( 14)Ag 1 1.99999 33. CR ( 15)Ag 1 1.99999 34. CR ( 16)Ag 1 1.99999 35. CR ( 17)Ag 1 1.99999 36. CR ( 18)Ag 1 2.00000 205. LP ( 1)Ag 1 1.99275 206. LP ( 2)Ag 1 1.95738 207. LP ( 3)Ag 1 1.91737 208. LP ( 4)Ag 1 1.89327 209. LP ( 5)Ag 1 1.81926 210. LP ( 6)Ag 1 1.02483 259. RY*( 1)Ag 1 0.09487 260. RY*( 2)Ag 1 0.08738 261. RY*( 3)Ag 1 0.07537 ------------------------------- Total Lewis 46.60232 ( 99.4502%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.25762 ( 0.5498%) ------------------------------- Total unit 1 46.85994 (100.0000%) Charge unit 1 0.14006 Molecular unit 2 (C5H5N) 1. BD ( 1) N 2 - C 3 1.98166 2. BD ( 2) N 2 - C 3 1.72549 3. BD ( 1) N 2 - C 4 1.98166 4. BD ( 1) C 3 - C 5 1.99020 5. BD ( 1) C 3 - H 8 1.99001 6. BD ( 1) C 4 - C 6 1.99020 7. BD ( 2) C 4 - C 6 1.64536 8. BD ( 1) C 4 - H 9 1.99001 9. BD ( 1) C 5 - C 7 1.98820 10. BD ( 2) C 5 - C 7 1.62865 11. BD ( 1) C 5 - H 10 1.98879 12. BD ( 1) C 6 - C 7 1.98820 13. BD ( 1) C 6 - H 11 1.98879 14. BD ( 1) C 7 - H 12 1.98938 37. CR ( 1) N 2 1.99993 38. CR ( 1) C 3 1.99994 39. CR ( 1) C 4 1.99994 40. CR ( 1) C 5 1.99995 41. CR ( 1) C 6 1.99995 42. CR ( 1) C 7 1.99995 211. LP ( 1) N 2 1.85970 288. BD*( 1) N 2 - C 3 0.01659 289. BD*( 2) N 2 - C 3 0.39911 290. BD*( 1) N 2 - C 4 0.01659 291. BD*( 1) C 3 - C 5 0.01877 292. BD*( 1) C 3 - H 8 0.01523 293. BD*( 1) C 4 - C 6 0.01877 294. BD*( 2) C 4 - C 6 0.30308 295. BD*( 1) C 4 - H 9 0.01523 296. BD*( 1) C 5 - C 7 0.01062 297. BD*( 2) C 5 - C 7 0.30001 298. BD*( 1) C 5 - H 10 0.00964 299. BD*( 1) C 6 - C 7 0.01062 300. BD*( 1) C 6 - H 11 0.00964 301. BD*( 1) C 7 - H 12 0.01023 ------------------------------- Total Lewis 40.72595 ( 97.2442%) Valence non-Lewis 1.15415 ( 2.7558%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 41.88010 (100.0000%) Charge unit 2 0.11990 Molecular unit 3 (Ag3) 15. BD ( 1)Ag 13 -Ag 18 1.72893 16. BD ( 1)Ag 13 -Ag 20 1.72902 43. CR ( 1)Ag 13 2.00000 44. CR ( 2)Ag 13 2.00000 45. CR ( 3)Ag 13 1.99997 46. CR ( 4)Ag 13 1.99960 47. CR ( 5)Ag 13 2.00000 48. CR ( 6)Ag 13 1.99998 49. CR ( 7)Ag 13 1.99904 50. CR ( 8)Ag 13 2.00000 51. CR ( 9)Ag 13 1.99999 52. CR ( 10)Ag 13 1.99926 53. CR ( 11)Ag 13 2.00000 54. CR ( 12)Ag 13 2.00000 55. CR ( 13)Ag 13 1.99855 56. CR ( 14)Ag 13 2.00000 57. CR ( 15)Ag 13 1.99999 58. CR ( 16)Ag 13 1.99999 59. CR ( 17)Ag 13 2.00000 60. CR ( 18)Ag 13 1.99998 133. CR ( 1)Ag 18 2.00000 134. CR ( 2)Ag 18 2.00000 135. CR ( 3)Ag 18 1.99998 136. CR ( 4)Ag 18 1.99969 137. CR ( 5)Ag 18 2.00000 138. CR ( 6)Ag 18 1.99998 139. CR ( 7)Ag 18 1.99947 140. CR ( 8)Ag 18 2.00000 141. CR ( 9)Ag 18 1.99999 142. CR ( 10)Ag 18 1.99957 143. CR ( 11)Ag 18 2.00000 144. CR ( 12)Ag 18 1.99998 145. CR ( 13)Ag 18 1.99924 146. CR ( 14)Ag 18 1.99999 147. CR ( 15)Ag 18 1.99999 148. CR ( 16)Ag 18 2.00000 149. CR ( 17)Ag 18 2.00000 150. CR ( 18)Ag 18 1.99997 169. CR ( 1)Ag 20 2.00000 170. CR ( 2)Ag 20 2.00000 171. CR ( 3)Ag 20 1.99998 172. CR ( 4)Ag 20 1.99969 173. CR ( 5)Ag 20 2.00000 174. CR ( 6)Ag 20 1.99998 175. CR ( 7)Ag 20 1.99947 176. CR ( 8)Ag 20 2.00000 177. CR ( 9)Ag 20 1.99999 178. CR ( 10)Ag 20 1.99957 179. CR ( 11)Ag 20 2.00000 180. CR ( 12)Ag 20 1.99998 181. CR ( 13)Ag 20 1.99924 182. CR ( 14)Ag 20 1.99999 183. CR ( 15)Ag 20 1.99999 184. CR ( 16)Ag 20 2.00000 185. CR ( 17)Ag 20 2.00000 186. CR ( 18)Ag 20 1.99997 212. LP ( 1)Ag 13 1.98803 213. LP ( 2)Ag 13 1.92129 214. LP ( 3)Ag 13 1.90229 215. LP ( 4)Ag 13 1.86560 216. LP ( 5)Ag 13 1.85619 239. LP ( 1)Ag 18 1.99066 240. LP ( 2)Ag 18 1.98576 241. LP ( 3)Ag 18 1.97562 242. LP ( 4)Ag 18 1.86121 243. LP ( 5)Ag 18 1.66278 249. LP ( 1)Ag 20 1.99064 250. LP ( 2)Ag 20 1.98576 251. LP ( 3)Ag 20 1.97563 252. LP ( 4)Ag 20 1.86105 253. LP ( 5)Ag 20 1.66233 262. RY*( 1)Ag 13 0.11550 263. RY*( 2)Ag 13 0.08597 276. RY*( 1)Ag 18 0.10307 277. RY*( 2)Ag 18 0.06688 278. RY*( 3)Ag 18 0.06253 282. RY*( 1)Ag 20 0.10311 283. RY*( 2)Ag 20 0.06694 284. RY*( 3)Ag 20 0.06266 302. BD*( 1)Ag 13 -Ag 18 0.26402 303. BD*( 1)Ag 13 -Ag 20 0.26452 ------------------------------- Total Lewis 139.93486 ( 99.1531%) Valence non-Lewis 0.52854 ( 0.3745%) Rydberg non-Lewis 0.66667 ( 0.4724%) ------------------------------- Total unit 3 141.13007 (100.0000%) Charge unit 3 -0.13007 Molecular unit 4 (Ag) 61. CR ( 1)Ag 14 2.00000 62. CR ( 2)Ag 14 2.00000 63. CR ( 3)Ag 14 1.99997 64. CR ( 4)Ag 14 1.99954 65. CR ( 5)Ag 14 2.00000 66. CR ( 6)Ag 14 1.99999 67. CR ( 7)Ag 14 1.99902 68. CR ( 8)Ag 14 2.00000 69. CR ( 9)Ag 14 1.99999 70. CR ( 10)Ag 14 1.99882 71. CR ( 11)Ag 14 2.00000 72. CR ( 12)Ag 14 1.99998 73. CR ( 13)Ag 14 1.99892 74. CR ( 14)Ag 14 1.99999 75. CR ( 15)Ag 14 1.99999 76. CR ( 16)Ag 14 1.99999 77. CR ( 17)Ag 14 1.99999 78. CR ( 18)Ag 14 1.99999 217. LP ( 1)Ag 14 1.97176 218. LP ( 2)Ag 14 1.93254 219. LP ( 3)Ag 14 1.89459 220. LP ( 4)Ag 14 1.88383 221. LP ( 5)Ag 14 1.75685 222. LP*( 6)Ag 14 1.01692 264. RY*( 1)Ag 14 0.26454 265. RY*( 2)Ag 14 0.16467 266. RY*( 3)Ag 14 0.10679 ------------------------------- Total Lewis 45.43575 ( 96.6951%) Valence non-Lewis 1.01692 ( 2.1642%) Rydberg non-Lewis 0.53600 ( 1.1407%) ------------------------------- Total unit 4 46.98866 (100.0000%) Charge unit 4 0.01134 Molecular unit 5 (Ag2) 17. BD ( 1)Ag 15 -Ag 21 1.54237 79. CR ( 1)Ag 15 2.00000 80. CR ( 2)Ag 15 2.00000 81. CR ( 3)Ag 15 1.99997 82. CR ( 4)Ag 15 1.99954 83. CR ( 5)Ag 15 2.00000 84. CR ( 6)Ag 15 1.99999 85. CR ( 7)Ag 15 1.99902 86. CR ( 8)Ag 15 2.00000 87. CR ( 9)Ag 15 1.99999 88. CR ( 10)Ag 15 1.99882 89. CR ( 11)Ag 15 2.00000 90. CR ( 12)Ag 15 1.99998 91. CR ( 13)Ag 15 1.99892 92. CR ( 14)Ag 15 1.99999 93. CR ( 15)Ag 15 1.99999 94. CR ( 16)Ag 15 1.99999 95. CR ( 17)Ag 15 1.99999 96. CR ( 18)Ag 15 1.99999 187. CR ( 1)Ag 21 2.00000 188. CR ( 2)Ag 21 2.00000 189. CR ( 3)Ag 21 1.99998 190. CR ( 4)Ag 21 1.99964 191. CR ( 5)Ag 21 2.00000 192. CR ( 6)Ag 21 2.00000 193. CR ( 7)Ag 21 1.99974 194. CR ( 8)Ag 21 2.00000 195. CR ( 9)Ag 21 1.99998 196. CR ( 10)Ag 21 1.99928 197. CR ( 11)Ag 21 2.00000 198. CR ( 12)Ag 21 1.99999 199. CR ( 13)Ag 21 1.99955 200. CR ( 14)Ag 21 1.99999 201. CR ( 15)Ag 21 2.00000 202. CR ( 16)Ag 21 1.99997 203. CR ( 17)Ag 21 1.99998 204. CR ( 18)Ag 21 2.00000 223. LP ( 1)Ag 15 1.97167 224. LP ( 2)Ag 15 1.93258 225. LP ( 3)Ag 15 1.89456 226. LP ( 4)Ag 15 1.88391 227. LP ( 5)Ag 15 1.75626 254. LP ( 1)Ag 21 1.99472 255. LP ( 2)Ag 21 1.99376 256. LP ( 3)Ag 21 1.98570 257. LP ( 4)Ag 21 1.96660 258. LP ( 5)Ag 21 1.59906 267. RY*( 1)Ag 15 0.34371 268. RY*( 2)Ag 15 0.16549 269. RY*( 3)Ag 15 0.10727 285. RY*( 1)Ag 21 0.24636 286. RY*( 2)Ag 21 0.04976 287. RY*( 3)Ag 21 0.04528 304. BD*( 1)Ag 15 -Ag 21 0.60358 ------------------------------- Total Lewis 92.51546 ( 98.3402%) Valence non-Lewis 0.60358 ( 0.6416%) Rydberg non-Lewis 0.95787 ( 1.0182%) ------------------------------- Total unit 5 94.07691 (100.0000%) Charge unit 5 -0.07691 Molecular unit 6 (Ag2) 18. BD ( 1)Ag 16 -Ag 19 1.53613 97. CR ( 1)Ag 16 2.00000 98. CR ( 2)Ag 16 2.00000 99. CR ( 3)Ag 16 1.99997 100. CR ( 4)Ag 16 1.99954 101. CR ( 5)Ag 16 2.00000 102. CR ( 6)Ag 16 1.99999 103. CR ( 7)Ag 16 1.99902 104. CR ( 8)Ag 16 2.00000 105. CR ( 9)Ag 16 1.99999 106. CR ( 10)Ag 16 1.99882 107. CR ( 11)Ag 16 2.00000 108. CR ( 12)Ag 16 1.99998 109. CR ( 13)Ag 16 1.99891 110. CR ( 14)Ag 16 1.99999 111. CR ( 15)Ag 16 1.99999 112. CR ( 16)Ag 16 1.99999 113. CR ( 17)Ag 16 1.99999 114. CR ( 18)Ag 16 1.99999 151. CR ( 1)Ag 19 2.00000 152. CR ( 2)Ag 19 2.00000 153. CR ( 3)Ag 19 1.99998 154. CR ( 4)Ag 19 1.99964 155. CR ( 5)Ag 19 2.00000 156. CR ( 6)Ag 19 2.00000 157. CR ( 7)Ag 19 1.99974 158. CR ( 8)Ag 19 2.00000 159. CR ( 9)Ag 19 1.99998 160. CR ( 10)Ag 19 1.99927 161. CR ( 11)Ag 19 2.00000 162. CR ( 12)Ag 19 1.99999 163. CR ( 13)Ag 19 1.99955 164. CR ( 14)Ag 19 2.00000 165. CR ( 15)Ag 19 2.00000 166. CR ( 16)Ag 19 1.99997 167. CR ( 17)Ag 19 1.99998 168. CR ( 18)Ag 19 2.00000 228. LP ( 1)Ag 16 1.97176 229. LP ( 2)Ag 16 1.93252 230. LP ( 3)Ag 16 1.89464 231. LP ( 4)Ag 16 1.88373 232. LP ( 5)Ag 16 1.75592 244. LP ( 1)Ag 19 1.99472 245. LP ( 2)Ag 19 1.99373 246. LP ( 3)Ag 19 1.98573 247. LP ( 4)Ag 19 1.96662 248. LP ( 5)Ag 19 1.60019 270. RY*( 1)Ag 16 0.34272 271. RY*( 2)Ag 16 0.16559 272. RY*( 3)Ag 16 0.10741 279. RY*( 1)Ag 19 0.25003 280. RY*( 2)Ag 19 0.04981 281. RY*( 3)Ag 19 0.04534 305. BD*( 1)Ag 16 -Ag 19 0.60474 ------------------------------- Total Lewis 92.50994 ( 98.3358%) Valence non-Lewis 0.60474 ( 0.6428%) Rydberg non-Lewis 0.96089 ( 1.0214%) ------------------------------- Total unit 6 94.07558 (100.0000%) Charge unit 6 -0.07558 Molecular unit 7 (Ag) 115. CR ( 1)Ag 17 2.00000 116. CR ( 2)Ag 17 2.00000 117. CR ( 3)Ag 17 1.99997 118. CR ( 4)Ag 17 1.99954 119. CR ( 5)Ag 17 2.00000 120. CR ( 6)Ag 17 1.99999 121. CR ( 7)Ag 17 1.99902 122. CR ( 8)Ag 17 2.00000 123. CR ( 9)Ag 17 1.99999 124. CR ( 10)Ag 17 1.99882 125. CR ( 11)Ag 17 2.00000 126. CR ( 12)Ag 17 1.99998 127. CR ( 13)Ag 17 1.99892 128. CR ( 14)Ag 17 1.99999 129. CR ( 15)Ag 17 1.99999 130. CR ( 16)Ag 17 1.99999 131. CR ( 17)Ag 17 1.99999 132. CR ( 18)Ag 17 1.99999 233. LP ( 1)Ag 17 1.97181 234. LP ( 2)Ag 17 1.93242 235. LP ( 3)Ag 17 1.89469 236. LP ( 4)Ag 17 1.88412 237. LP ( 5)Ag 17 1.75686 238. LP*( 6)Ag 17 1.01703 273. RY*( 1)Ag 17 0.26465 274. RY*( 2)Ag 17 0.16433 275. RY*( 3)Ag 17 0.10663 ------------------------------- Total Lewis 45.43610 ( 96.6957%) Valence non-Lewis 1.01703 ( 2.1644%) Rydberg non-Lewis 0.53562 ( 1.1399%) ------------------------------- Total unit 7 46.98874 (100.0000%) Charge unit 7 0.01126 Leave Link 607 at Tue Jul 22 20:15:50 2008, MaxMem= 6291456 cpu: 13.3 (Enter /share/apps//g03/l9999.exe) This type of calculation cannot be archived. THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 31.2 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 331 Scr= 1 Normal termination of Gaussian 03 at Tue Jul 22 20:15:50 2008. Initial command: /share/apps//g03/l1.exe /home/vasiliy.znamenskiy/pAg/Gau-21717.inp -scrdir=/home/vasiliy.znamenskiy/pAg/ Entering Link 1 = /share/apps//g03/l1.exe PID= 22641. 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 22-Jul-2008 ****************************************** %chk=pAgAZ00n2CIS.chk ---------------------------------------------------------------------- #p geom=allcheck guess(read, only) density(checkpoint,CIS=2) cube=dens ity Pop=NBO ---------------------------------------------------------------------- 1/29=7,38=1/1; 2/40=1/2; 3/5=7,6=2,11=9,16=1,25=1,30=1,67=1/1,2,3; 4/5=1/1; 6/7=3,22=-13,28=1,29=2/1,4,7; 99/5=2/99; Leave Link 1 at Tue Jul 22 20:15:52 2008, MaxMem= 0 cpu: 0.3 (Enter /share/apps//g03/l101.exe) ------------ pAgAZ00n2CIS ------------ Z-Matrix taken from the checkpoint file: pAgAZ00n2CIS.chk Charge = 0 Multiplicity = 1 Ag,0,0.,0.,0. N,0,2.3797218,0.,0. C,0,3.07206756,1.17066787,0. C,0,3.07210058,-1.17063686,-0.00407787 C,0,4.47664537,1.21250744,-0.00410066 C,0,4.47666992,-1.21244291,-0.00833508 C,0,5.19214492,0.00004305,-0.00838023 H,0,2.48087648,2.08135898,0.00337854 H,0,2.48092557,-2.0813479,-0.00382397 H,0,4.98836681,2.16981607,-0.00393887 H,0,4.98840841,-2.16973776,-0.01150751 H,0,6.27869189,0.00005475,-0.01167823 Ag,0,-4.36111771,0.00825458,-0.00277876 Ag,0,-2.13016903,-1.43259362,1.40359514 Ag,0,-2.12982174,-1.46131704,-1.37550299 Ag,0,-2.12337802,1.44088289,-1.40416956 Ag,0,-2.12496019,1.47252079,1.37467846 Ag,0,-4.16324083,-0.01824081,-2.77900448 Ag,0,-2.57015148,3.85450395,-0.04238752 Ag,0,-4.16536484,0.03778876,2.7740149 Ag,0,-2.59057439,-3.84193542,0.03834793 Recover connectivity data from disk. 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= 107 14 12 12 12 12 12 1 1 1 AtmWgt= 106.9050900 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 2 0 0 0 0 0 1 1 1 AtZEff= -58.2800000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 107 107 107 107 107 107 107 107 AtmWgt= 1.0078250 1.0078250 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 -58.2800000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 21 IAtWgt= 107 AtmWgt= 106.9050900 NucSpn= 1 AtZEff= -58.2800000 NQMom= 0.0000000 NMagM= -0.1135700 Leave Link 101 at Tue Jul 22 20:15:53 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 0.000000 0.000000 0.000000 2 7 0 2.379722 0.000000 0.000000 3 6 0 3.072068 1.170668 0.000000 4 6 0 3.072101 -1.170637 -0.004078 5 6 0 4.476645 1.212507 -0.004101 6 6 0 4.476670 -1.212443 -0.008335 7 6 0 5.192145 0.000043 -0.008380 8 1 0 2.480876 2.081359 0.003379 9 1 0 2.480926 -2.081348 -0.003824 10 1 0 4.988367 2.169816 -0.003939 11 1 0 4.988408 -2.169738 -0.011508 12 1 0 6.278692 0.000055 -0.011678 13 47 0 -4.361118 0.008255 -0.002779 14 47 0 -2.130169 -1.432594 1.403595 15 47 0 -2.129822 -1.461317 -1.375503 16 47 0 -2.123378 1.440883 -1.404170 17 47 0 -2.124960 1.472521 1.374678 18 47 0 -4.163241 -0.018241 -2.779004 19 47 0 -2.570151 3.854504 -0.042388 20 47 0 -4.165365 0.037789 2.774015 21 47 0 -2.590574 -3.841935 0.038348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 N 2.379722 0.000000 3 C 3.287562 1.360076 0.000000 4 C 3.287584 1.360072 2.341308 0.000000 5 C 4.637946 2.422247 1.405207 2.766247 0.000000 6 C 4.637959 2.422247 2.766260 1.405198 2.424954 7 C 5.192152 2.812436 2.421809 2.421796 1.407845 8 H 3.238335 2.083818 1.085761 3.305311 2.176707 9 H 3.238366 2.083810 3.305309 1.085764 3.851283 10 H 5.439846 3.393103 2.161138 3.851065 1.085495 11 H 5.439863 3.393102 3.851078 2.161132 3.420751 12 H 6.278703 3.898988 3.413636 3.413620 2.171974 13 Ag 4.361126 6.740845 7.523527 7.526123 8.919433 14 Ag 2.925752 4.935739 5.984172 5.395718 7.254527 15 Ag 2.926362 4.935933 5.989909 5.387513 7.257788 16 Ag 2.925162 4.932114 5.388633 5.981078 6.750752 17 Ag 2.928056 4.934594 5.384232 5.991385 6.749062 18 Ag 5.005574 7.108696 7.841305 7.834437 9.157645 19 Ag 4.632999 6.273774 6.248152 7.555694 7.525886 20 Ag 5.004683 7.108779 7.833199 7.845954 9.153263 21 Ag 4.633898 6.282180 7.562617 6.261272 8.688774 6 7 8 9 10 6 C 0.000000 7 C 1.407845 0.000000 8 H 3.851293 3.418039 0.000000 9 H 2.176697 3.418029 4.162713 0.000000 10 H 3.420750 2.179326 2.509061 4.935550 0.000000 11 H 1.085495 2.179327 4.935561 2.509052 4.339560 12 H 2.171968 1.086552 4.330757 4.330742 2.524453 13 Ag 8.921694 9.553268 7.149174 7.154020 9.596104 14 Ag 6.759611 7.593576 5.964077 4.864556 8.101362 15 Ag 6.751061 7.590507 5.975818 4.850251 8.107708 16 Ag 7.249077 7.585587 4.857012 5.963781 7.284841 17 Ag 7.259702 7.590854 4.844056 5.978665 7.279164 18 Ag 9.151546 9.757045 7.502951 7.490193 9.810224 19 Ag 8.679447 8.666676 5.353412 7.794178 7.744085 20 Ag 9.164568 9.762486 7.484994 7.508682 9.800682 21 Ag 7.540713 8.679499 7.797836 5.368571 9.673846 11 12 13 14 15 11 H 0.000000 12 H 2.524447 0.000000 13 Ag 9.599863 10.639816 0.000000 14 Ag 7.295207 8.646642 3.005173 0.000000 15 Ag 7.282276 8.642843 3.003780 2.779247 0.000000 16 Ag 8.096517 8.637696 3.003964 4.017519 2.902349 17 Ag 8.110954 8.643582 3.006969 2.905263 4.021309 18 Ag 9.800034 10.802425 2.783395 4.860855 2.861307 19 Ag 9.665623 9.651930 4.242966 5.498895 5.498094 20 Ag 9.819566 10.809247 2.783842 2.860436 4.858935 21 Ag 7.761425 9.665779 4.237980 2.807276 2.806886 16 17 18 19 20 16 Ag 0.000000 17 Ag 2.779029 0.000000 18 Ag 2.860114 4.861074 0.000000 19 Ag 2.807067 2.807154 5.002515 0.000000 20 Ag 4.857531 2.860044 5.553302 5.004412 0.000000 21 Ag 5.496117 5.499638 5.003138 7.696890 5.001610 21 21 Ag 0.000000 Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 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 47 0 -2.107886 -0.011109 -0.002748 2 7 0 -4.487599 -0.017427 -0.004152 3 6 0 -5.183044 1.151345 -0.015735 4 6 0 -5.176876 -1.189806 0.010692 5 6 0 -6.587730 1.189492 -0.012862 6 6 0 -6.581332 -1.235299 0.014520 7 6 0 -7.300017 -0.024771 0.002569 8 1 0 -4.594265 2.063529 -0.027458 9 1 0 -4.583290 -2.098905 0.019480 10 1 0 -7.101985 2.145394 -0.022464 11 1 0 -7.090534 -2.193875 0.026529 12 1 0 -8.386562 -0.027613 0.005226 13 47 0 2.253192 0.008751 0.002523 14 47 0 0.026934 -1.451372 -1.391348 15 47 0 0.024954 -1.453571 1.387897 16 47 0 0.010803 1.448743 1.388855 17 47 0 0.014011 1.453862 -1.390167 18 47 0 2.053679 0.008229 2.778758 19 47 0 0.452018 3.850435 0.004359 20 47 0 2.059070 0.011262 -2.774541 21 47 0 0.492881 -3.846343 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762427 0.0696479 0.0565524 Leave Link 202 at Tue Jul 22 20:15:53 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l301.exe) Basis read from chk: pAgAZ00n2CIS.chk (5D, 7F) No pseudopotential information found on chk file. There are 305 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 305 basis functions, 975 primitive gaussians, 325 cartesian basis functions 256 alpha electrons 256 beta electrons nuclear repulsion energy 16249.0846674861 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F No density basis found on file 20724. Leave Link 301 at Tue Jul 22 20:15:53 2008, MaxMem= 6291456 cpu: 0.0 (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= 305 RedAO= T NBF= 305 NBsUse= 305 1.00D-06 NBFU= 305 Leave Link 302 at Tue Jul 22 20:15:55 2008, MaxMem= 6291456 cpu: 0.7 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 22 20:15:55 2008, MaxMem= 6291456 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: pAgAZ00n2CIS.chk Guess basis will be translated and rotated to current coordinates. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Leave Link 401 at Tue Jul 22 20:16:00 2008, MaxMem= 6291456 cpu: 0.7 (Enter /share/apps//g03/l601.exe) Using densities on the checkpoint file. ********************************************************************** Population analysis using the one-particle density of excited state 2. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -904.00328-904.00310-904.00301-904.00277-903.98146 Alpha occ. eigenvalues -- -903.98128-903.97517-903.97334-903.97332-903.96526 Alpha occ. eigenvalues -- -131.99225-131.99208-131.99195-131.99174-131.97243 Alpha occ. eigenvalues -- -131.97224-131.96524-131.96521-131.96476-131.95454 Alpha occ. eigenvalues -- -124.39995-124.39976-124.39968-124.39965-124.39947 Alpha occ. eigenvalues -- -124.39944-124.39938-124.39936-124.39918-124.39914 Alpha occ. eigenvalues -- -124.39908-124.39885-124.38028-124.38010-124.37907 Alpha occ. eigenvalues -- -124.37889-124.37876-124.37858-124.37282-124.37279 Alpha occ. eigenvalues -- -124.37243-124.37240-124.37235-124.37183-124.37179 Alpha occ. eigenvalues -- -124.37096-124.37093-124.36211-124.36189-124.36157 Alpha occ. eigenvalues -- -24.54188 -24.54174 -24.54156 -24.54138 -24.52820 Alpha occ. eigenvalues -- -24.52800 -24.52158 -24.52154 -24.51911 -24.50737 Alpha occ. eigenvalues -- -21.57102 -21.57083 -21.57076 -21.57055 -21.56953 Alpha occ. eigenvalues -- -21.56934 -21.56928 -21.56904 -21.56768 -21.56751 Alpha occ. eigenvalues -- -21.56743 -21.56722 -21.56001 -21.55984 -21.55422 Alpha occ. eigenvalues -- -21.55405 -21.55308 -21.55305 -21.55216 -21.55200 Alpha occ. eigenvalues -- -21.55042 -21.55039 -21.54785 -21.54718 -21.54507 Alpha occ. eigenvalues -- -21.54295 -21.54291 -21.53760 -21.53455 -21.53280 Alpha occ. eigenvalues -- -15.42850 -13.89463 -13.89442 -13.89430 -13.89415 Alpha occ. eigenvalues -- -13.89410 -13.89393 -13.89390 -13.89382 -13.89376 Alpha occ. eigenvalues -- -13.89359 -13.89342 -13.89325 -13.89275 -13.89246 Alpha occ. eigenvalues -- -13.89235 -13.89214 -13.89116 -13.89101 -13.89086 Alpha occ. eigenvalues -- -13.89068 -13.88262 -13.88244 -13.88148 -13.88131 Alpha occ. eigenvalues -- -13.87804 -13.87787 -13.87756 -13.87754 -13.87746 Alpha occ. eigenvalues -- -13.87716 -13.87630 -13.87614 -13.87328 -13.87324 Alpha occ. eigenvalues -- -13.87240 -13.87187 -13.87184 -13.87061 -13.87014 Alpha occ. eigenvalues -- -13.87009 -13.87001 -13.86970 -13.86957 -13.86910 Alpha occ. eigenvalues -- -13.86906 -13.85966 -13.85948 -13.85921 -13.85793 Alpha occ. eigenvalues -- -13.85763 -11.13156 -11.13138 -11.10528 -11.09008 Alpha occ. eigenvalues -- -11.09003 -3.58279 -3.58266 -3.57910 -3.57870 Alpha occ. eigenvalues -- -3.57840 -3.57806 -3.57532 -3.57529 -3.57173 Alpha occ. eigenvalues -- -3.55582 -2.43195 -2.43151 -2.42838 -2.42802 Alpha occ. eigenvalues -- -2.42604 -2.42526 -2.42495 -2.42429 -2.42415 Alpha occ. eigenvalues -- -2.42387 -2.42302 -2.42201 -2.42190 -2.42153 Alpha occ. eigenvalues -- -2.42137 -2.42121 -2.42078 -2.42024 -2.42020 Alpha occ. eigenvalues -- -2.41993 -2.41768 -2.41705 -2.41697 -2.41541 Alpha occ. eigenvalues -- -2.41426 -2.41135 -2.41130 -2.40520 -2.40008 Alpha occ. eigenvalues -- -2.39727 -1.24654 -1.06915 -1.01943 -0.84386 Alpha occ. eigenvalues -- -0.84015 -0.71552 -0.64800 -0.63501 -0.59283 Alpha occ. eigenvalues -- -0.56650 -0.53623 -0.50379 -0.41826 -0.36887 Alpha occ. eigenvalues -- -0.33773 -0.29170 -0.25792 -0.25731 -0.24929 Alpha occ. eigenvalues -- -0.24163 -0.22911 -0.22522 -0.21606 -0.21216 Alpha occ. eigenvalues -- -0.21171 -0.20522 -0.20202 -0.20061 -0.19901 Alpha occ. eigenvalues -- -0.19836 -0.19736 -0.19719 -0.19355 -0.19311 Alpha occ. eigenvalues -- -0.19147 -0.18954 -0.18886 -0.18472 -0.18361 Alpha occ. eigenvalues -- -0.18347 -0.18303 -0.18268 -0.18208 -0.18044 Alpha occ. eigenvalues -- -0.17765 -0.17567 -0.17165 -0.17028 -0.16640 Alpha occ. eigenvalues -- -0.16568 -0.16522 -0.16400 -0.16377 -0.16080 Alpha occ. eigenvalues -- -0.15823 -0.15532 -0.15503 -0.15161 -0.15157 Alpha occ. eigenvalues -- -0.14949 -0.14865 -0.14589 -0.13653 -0.13459 Alpha occ. eigenvalues -- -0.13053 -0.12356 -0.10298 -0.10292 -0.09033 Alpha occ. eigenvalues -- -0.07404 Alpha virt. eigenvalues -- 0.14585 0.15589 0.16869 0.17257 0.17982 Alpha virt. eigenvalues -- 0.18085 0.19244 0.20493 0.23193 0.23327 Alpha virt. eigenvalues -- 0.24439 0.25218 0.26812 0.28304 0.29218 Alpha virt. eigenvalues -- 0.29706 0.32205 0.34615 0.35667 0.35995 Alpha virt. eigenvalues -- 0.41914 0.42329 0.43553 0.45635 0.51003 Alpha virt. eigenvalues -- 0.52843 0.54561 0.54615 0.56297 0.56893 Alpha virt. eigenvalues -- 0.58938 0.59846 0.60379 0.61781 0.62972 Alpha virt. eigenvalues -- 0.65300 0.65589 0.66315 0.66616 0.70342 Alpha virt. eigenvalues -- 0.72788 0.73991 0.75123 0.76755 0.80658 Alpha virt. eigenvalues -- 0.81467 0.82281 0.99805 1.03059 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -904.00328-904.00310-904.00301-904.00277-903.98146 1 1 Ag 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 5S 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 24 7S 0.00001 0.00001 0.00001 0.00001 0.00000 25 7PX 0.00001 0.00001 0.00001 0.00001 0.00000 26 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 0.00000 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 2S 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2S 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 2S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 2PY 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