/usr/local/Chem-Apps/rung09_d01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_d01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe "/scratch/kji/LSF_103362/Gau-406445.inp" -scrdir="/scratch/kji/LSF_103362/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 406446. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Jun-2016 ****************************************** %chk=sisi_dim.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 ----------------------------------- #p 6-311g(2d,p) b97d counterpoise=2 ----------------------------------- 1/4=163840,38=1,62=2/1; 2/4=163840,12=2,17=6,18=5,40=1/2; 1/4=163840,38=1,53=2,62=2,63=1/22; 3/4=163840,5=4,6=6,7=102,11=2,16=1,25=1,30=1,74=-42/1,2,3; 4/4=163840/1; 5/4=163840,5=2,38=5/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 1/4=163840,53=2,62=2,63=1/22; 3/4=163840,5=7,6=11,7=102,11=2,16=1,25=1,30=1,74=-42,82=7/1,2,3; 4/4=163840/1; 5/4=163840,5=2,38=5/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 1/4=163840,53=2,62=2,63=1/22(-4); 99/4=163840,5=1,9=1/99; Leave Link 1 at Fri Jun 17 10:20:20 2016, MaxMem= 2147483648 cpu: 4.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) -------- sisi_dim -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 in supermolecule Charge = 0 Multiplicity = 1 in fragment 1. Charge = 0 Multiplicity = 1 in fragment 2. P(Fragment=1) 2.22162 -1.34285 1.1109 P(Fragment=1) 2.03007 2.1279 -0.44712 Si(Fragment=1) 1.18769 0.01982 -0.41403 C(Fragment=1) 3.7884 -2.18079 0.57178 C(Fragment=1) 4.42425 -2.95126 1.58546 C(Fragment=1) 5.61176 -3.63493 1.29232 H(Fragment=1) 6.09076 -4.2082 2.08721 C(Fragment=1) 6.18847 -3.61786 0.02094 C(Fragment=1) 5.52748 -2.89633 -0.97569 H(Fragment=1) 5.94647 -2.87625 -1.98256 C(Fragment=1) 4.34728 -2.18431 -0.72978 C(Fragment=1) 3.87152 -3.0788 2.99039 H(Fragment=1) 3.95376 -2.13827 3.55048 H(Fragment=1) 4.41133 -3.85854 3.54191 H(Fragment=1) 2.80444 -3.34136 2.96607 C(Fragment=1) 7.4455 -4.39963 -0.28272 H(Fragment=1) 7.20126 -5.41201 -0.6408 H(Fragment=1) 8.07194 -4.50813 0.61205 H(Fragment=1) 8.0379 -3.90865 -1.06586 C(Fragment=1) 3.73295 -1.43803 -1.8855 H(Fragment=1) 2.70627 -1.77888 -2.06773 H(Fragment=1) 4.31162 -1.59754 -2.8041 H(Fragment=1) 3.7009 -0.35455 -1.70288 C(Fragment=1) 2.78515 -0.13034 2.40298 C(Fragment=1) 1.95418 0.00577 3.54907 C(Fragment=1) 2.3244 0.88545 4.57265 H(Fragment=1) 1.67139 0.9851 5.44058 C(Fragment=1) 3.49823 1.63953 4.51014 C(Fragment=1) 4.30925 1.49101 3.38176 H(Fragment=1) 5.22706 2.07637 3.3082 C(Fragment=1) 3.98065 0.63185 2.32568 C(Fragment=1) 0.66178 -0.76332 3.69817 H(Fragment=1) -0.01728 -0.55352 2.85923 H(Fragment=1) 0.1532 -0.49133 4.63164 H(Fragment=1) 0.83568 -1.84715 3.69149 C(Fragment=1) 3.85519 2.62218 5.60096 H(Fragment=1) 3.48503 3.62937 5.3539 H(Fragment=1) 4.94286 2.69561 5.73105 H(Fragment=1) 3.40777 2.33138 6.56024 C(Fragment=1) 4.93304 0.56719 1.15403 H(Fragment=1) 5.56807 -0.32758 1.19998 H(Fragment=1) 5.5824 1.45149 1.14584 H(Fragment=1) 4.39186 0.52963 0.20423 C(Fragment=1) 2.87534 2.49777 -2.0581 C(Fragment=1) 2.71697 1.83317 -3.30278 C(Fragment=1) 3.5686 2.16252 -4.36988 H(Fragment=1) 3.43221 1.64539 -5.32077 C(Fragment=1) 4.55379 3.14399 -4.26973 C(Fragment=1) 4.66697 3.82846 -3.0548 H(Fragment=1) 5.40904 4.62183 -2.95662 C(Fragment=1) 3.86156 3.52523 -1.95417 C(Fragment=1) 1.64202 0.80995 -3.59481 H(Fragment=1) 1.97861 -0.21 -3.37532 H(Fragment=1) 1.37322 0.84495 -4.65904 H(Fragment=1) 0.73985 0.98556 -3.00569 C(Fragment=1) 5.47102 3.45807 -5.42921 H(Fragment=1) 6.44524 2.96091 -5.30469 H(Fragment=1) 5.66264 4.53696 -5.50296 H(Fragment=1) 5.04141 3.11478 -6.37897 C(Fragment=1) 4.0657 4.32221 -0.68099 H(Fragment=1) 3.1469 4.84453 -0.38164 H(Fragment=1) 4.85865 5.06765 -0.82011 H(Fragment=1) 4.33984 3.66333 0.15495 C(Fragment=1) 0.75785 3.45445 -0.17094 C(Fragment=1) 0.72058 3.98052 1.15252 C(Fragment=1) -0.12204 5.05818 1.44419 H(Fragment=1) -0.14711 5.43893 2.46572 C(Fragment=1) -0.92276 5.66063 0.47276 C(Fragment=1) -0.88242 5.13396 -0.81798 H(Fragment=1) -1.51879 5.57149 -1.58747 C(Fragment=1) -0.07022 4.04623 -1.16446 C(Fragment=1) 1.56946 3.42474 2.27458 H(Fragment=1) 1.41162 2.35228 2.42925 H(Fragment=1) 1.33877 3.93906 3.2159 H(Fragment=1) 2.6398 3.54276 2.06358 C(Fragment=1) -1.78746 6.85381 0.79822 H(Fragment=1) -1.27609 7.79252 0.5342 H(Fragment=1) -2.02359 6.88963 1.86854 H(Fragment=1) -2.73002 6.81604 0.23858 C(Fragment=1) -0.1626 3.54291 -2.58382 H(Fragment=1) 0.81305 3.51353 -3.07789 H(Fragment=1) -0.82819 4.18827 -3.17058 H(Fragment=1) -0.58603 2.52995 -2.60025 P(Fragment=2) -2.4109 1.16396 -0.85485 P(Fragment=2) -1.61501 -2.3147 -0.57788 Si(Fragment=2) -0.96514 -0.28542 0.11866 C(Fragment=2) -3.07098 2.52712 0.20625 C(Fragment=2) -4.00024 3.38031 -0.45507 C(Fragment=2) -4.58634 4.43639 0.2488 H(Fragment=2) -5.3083 5.06919 -0.26932 C(Fragment=2) -4.27252 4.7067 1.5836 C(Fragment=2) -3.3246 3.89184 2.20002 H(Fragment=2) -3.0446 4.09581 3.23378 C(Fragment=2) -2.71598 2.81168 1.54648 C(Fragment=2) -4.39989 3.19253 -1.90439 H(Fragment=2) -5.00277 2.28533 -2.04585 H(Fragment=2) -4.98388 4.05351 -2.25195 H(Fragment=2) -3.51525 3.08725 -2.54859 C(Fragment=2) -4.91423 5.86296 2.31353 H(Fragment=2) -4.53345 6.82395 1.93764 H(Fragment=2) -6.00386 5.8653 2.17218 H(Fragment=2) -4.70572 5.81705 3.38987 C(Fragment=2) -1.7331 1.99101 2.34283 H(Fragment=2) -0.76681 1.90514 1.83597 H(Fragment=2) -1.5537 2.45024 3.32229 H(Fragment=2) -2.10857 0.97127 2.51234 C(Fragment=2) -3.85981 0.0684 -1.23921 C(Fragment=2) -3.87816 -0.51381 -2.53417 C(Fragment=2) -4.91163 -1.39207 -2.87635 H(Fragment=2) -4.90926 -1.84207 -3.86984 C(Fragment=2) -5.93662 -1.71531 -1.98294 C(Fragment=2) -5.91659 -1.11708 -0.72237 H(Fragment=2) -6.69803 -1.36365 -0.00402 C(Fragment=2) -4.90043 -0.23885 -0.32741 C(Fragment=2) -2.79781 -0.23728 -3.55691 H(Fragment=2) -1.82345 -0.59837 -3.20199 H(Fragment=2) -3.02709 -0.74353 -4.50294 H(Fragment=2) -2.69371 0.83968 -3.74801 C(Fragment=2) -7.00346 -2.71893 -2.34757 H(Fragment=2) -6.72546 -3.71661 -1.97604 H(Fragment=2) -7.96884 -2.45674 -1.89478 H(Fragment=2) -7.13392 -2.78769 -3.43517 C(Fragment=2) -4.96478 0.32344 1.07245 H(Fragment=2) -5.33879 1.35592 1.07596 H(Fragment=2) -5.62433 -0.2932 1.69421 H(Fragment=2) -3.97403 0.34864 1.53219 C(Fragment=2) -3.03323 -3.07843 0.33331 C(Fragment=2) -3.53875 -2.73021 1.61008 C(Fragment=2) -4.76957 -3.26243 2.02761 H(Fragment=2) -5.15716 -2.968 3.00408 C(Fragment=2) -5.50218 -4.15772 1.25246 C(Fragment=2) -4.95501 -4.55259 0.02685 H(Fragment=2) -5.48895 -5.27856 -0.58742 C(Fragment=2) -3.75453 -4.02668 -0.45171 C(Fragment=2) -2.82401 -1.875 2.63176 H(Fragment=2) -3.51933 -1.16889 3.10106 H(Fragment=2) -2.41185 -2.51395 3.42579 H(Fragment=2) -1.99048 -1.30812 2.21226 C(Fragment=2) -6.84836 -4.67423 1.70266 H(Fragment=2) -7.66077 -4.16979 1.15725 H(Fragment=2) -6.94662 -5.75084 1.50841 H(Fragment=2) -7.00421 -4.49811 2.77437 C(Fragment=2) -3.26547 -4.48812 -1.80939 H(Fragment=2) -2.24442 -4.89008 -1.75797 H(Fragment=2) -3.92477 -5.27044 -2.20573 H(Fragment=2) -3.25275 -3.64961 -2.51911 C(Fragment=2) -0.15399 -3.44813 -0.53218 C(Fragment=2) 0.57372 -3.57349 -1.74582 C(Fragment=2) 1.70171 -4.40119 -1.78652 H(Fragment=2) 2.2644 -4.47458 -2.71743 C(Fragment=2) 2.13328 -5.12322 -0.67169 C(Fragment=2) 1.39035 -5.00933 0.50639 H(Fragment=2) 1.71334 -5.55671 1.39238 C(Fragment=2) 0.26618 -4.1837 0.60392 C(Fragment=2) 0.19462 -2.81574 -2.99968 H(Fragment=2) 0.23612 -1.7307 -2.82773 H(Fragment=2) 0.88317 -3.06045 -3.81811 H(Fragment=2) -0.82942 -3.05187 -3.31751 C(Fragment=2) 3.38668 -5.96196 -0.71745 H(Fragment=2) 3.25523 -6.90191 -0.16443 H(Fragment=2) 3.66823 -6.19993 -1.75111 H(Fragment=2) 4.22093 -5.41509 -0.25679 C(Fragment=2) -0.42278 -4.06402 1.93861 H(Fragment=2) -1.45116 -4.44362 1.903 H(Fragment=2) 0.12942 -4.61819 2.70748 H(Fragment=2) -0.47319 -3.01284 2.23991 NAtoms= 166 NQM= 166 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. 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= 31 31 28 12 12 12 1 12 12 1 AtmWgt= 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 15.0000000 15.0000000 14.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 12 12 12 1 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 0 0 0 1 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 12 12 1 1 1 12 1 1 1 12 AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 0 0 1 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 81 82 83 84 85 86 87 88 89 90 IAtWgt= 1 1 1 31 31 28 12 12 12 1 AtmWgt= 1.0078250 1.0078250 1.0078250 30.9737634 30.9737634 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 1 1 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 15.0000000 15.0000000 14.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 120 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 121 122 123 124 125 126 127 128 129 130 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 131 132 133 134 135 136 137 138 139 140 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 141 142 143 144 145 146 147 148 149 150 IAtWgt= 1 1 12 1 1 1 12 12 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 151 152 153 154 155 156 157 158 159 160 IAtWgt= 12 12 1 12 12 1 1 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 161 162 163 164 165 166 IAtWgt= 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Jun 17 10:20:21 2016, MaxMem= 2147483648 cpu: 5.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C72H88P4Si2 Framework group C1[X(C72H88P4Si2)] Deg. of freedom 492 Full point group C1 NOp 1 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 15 0 2.221624 -1.342845 1.110898 2 15 0 2.030066 2.127898 -0.447118 3 14 0 1.187690 0.019818 -0.414032 4 6 0 3.788396 -2.180792 0.571776 5 6 0 4.424254 -2.951256 1.585455 6 6 0 5.611759 -3.634931 1.292324 7 1 0 6.090762 -4.208199 2.087206 8 6 0 6.188469 -3.617858 0.020939 9 6 0 5.527481 -2.896332 -0.975685 10 1 0 5.946467 -2.876248 -1.982555 11 6 0 4.347282 -2.184306 -0.729779 12 6 0 3.871519 -3.078796 2.990388 13 1 0 3.953763 -2.138265 3.550475 14 1 0 4.411330 -3.858539 3.541908 15 1 0 2.804442 -3.341364 2.966074 16 6 0 7.445500 -4.399625 -0.282716 17 1 0 7.201260 -5.412010 -0.640798 18 1 0 8.071937 -4.508134 0.612052 19 1 0 8.037901 -3.908651 -1.065856 20 6 0 3.732950 -1.438025 -1.885496 21 1 0 2.706268 -1.778875 -2.067729 22 1 0 4.311618 -1.597535 -2.804096 23 1 0 3.700897 -0.354545 -1.702880 24 6 0 2.785150 -0.130339 2.402984 25 6 0 1.954181 0.005768 3.549074 26 6 0 2.324401 0.885448 4.572647 27 1 0 1.671393 0.985102 5.440580 28 6 0 3.498227 1.639533 4.510138 29 6 0 4.309246 1.491005 3.381763 30 1 0 5.227056 2.076366 3.308199 31 6 0 3.980652 0.631853 2.325679 32 6 0 0.661778 -0.763316 3.698169 33 1 0 -0.017278 -0.553517 2.859228 34 1 0 0.153199 -0.491331 4.631636 35 1 0 0.835684 -1.847153 3.691488 36 6 0 3.855192 2.622175 5.600959 37 1 0 3.485025 3.629372 5.353895 38 1 0 4.942862 2.695605 5.731046 39 1 0 3.407769 2.331384 6.560241 40 6 0 4.933043 0.567189 1.154028 41 1 0 5.568074 -0.327575 1.199984 42 1 0 5.582402 1.451485 1.145841 43 1 0 4.391863 0.529633 0.204226 44 6 0 2.875344 2.497770 -2.058096 45 6 0 2.716966 1.833174 -3.302784 46 6 0 3.568603 2.162522 -4.369881 47 1 0 3.432212 1.645389 -5.320771 48 6 0 4.553789 3.143989 -4.269729 49 6 0 4.666971 3.828455 -3.054796 50 1 0 5.409041 4.621834 -2.956623 51 6 0 3.861564 3.525230 -1.954174 52 6 0 1.642023 0.809951 -3.594814 53 1 0 1.978609 -0.210002 -3.375320 54 1 0 1.373217 0.844953 -4.659035 55 1 0 0.739850 0.985564 -3.005685 56 6 0 5.471017 3.458074 -5.429212 57 1 0 6.445244 2.960908 -5.304693 58 1 0 5.662636 4.536963 -5.502957 59 1 0 5.041409 3.114785 -6.378968 60 6 0 4.065704 4.322212 -0.680988 61 1 0 3.146895 4.844530 -0.381636 62 1 0 4.858648 5.067648 -0.820111 63 1 0 4.339843 3.663326 0.154945 64 6 0 0.757853 3.454450 -0.170939 65 6 0 0.720578 3.980515 1.152524 66 6 0 -0.122036 5.058180 1.444185 67 1 0 -0.147106 5.438933 2.465722 68 6 0 -0.922763 5.660630 0.472759 69 6 0 -0.882424 5.133962 -0.817979 70 1 0 -1.518794 5.571493 -1.587469 71 6 0 -0.070221 4.046231 -1.164462 72 6 0 1.569455 3.424740 2.274576 73 1 0 1.411622 2.352278 2.429246 74 1 0 1.338766 3.939057 3.215901 75 1 0 2.639796 3.542758 2.063582 76 6 0 -1.787462 6.853807 0.798224 77 1 0 -1.276094 7.792516 0.534196 78 1 0 -2.023593 6.889629 1.868535 79 1 0 -2.730023 6.816044 0.238575 80 6 0 -0.162597 3.542912 -2.583815 81 1 0 0.813047 3.513531 -3.077889 82 1 0 -0.828185 4.188272 -3.170577 83 1 0 -0.586027 2.529946 -2.600253 84 15 0 -2.410902 1.163958 -0.854854 85 15 0 -1.615010 -2.314699 -0.577881 86 14 0 -0.965140 -0.285419 0.118658 87 6 0 -3.070978 2.527124 0.206252 88 6 0 -4.000241 3.380308 -0.455070 89 6 0 -4.586341 4.436387 0.248799 90 1 0 -5.308301 5.069189 -0.269316 91 6 0 -4.272523 4.706696 1.583597 92 6 0 -3.324597 3.891842 2.200020 93 1 0 -3.044597 4.095809 3.233776 94 6 0 -2.715975 2.811682 1.546477 95 6 0 -4.399894 3.192525 -1.904394 96 1 0 -5.002773 2.285332 -2.045854 97 1 0 -4.983880 4.053515 -2.251953 98 1 0 -3.515251 3.087247 -2.548593 99 6 0 -4.914233 5.862957 2.313530 100 1 0 -4.533448 6.823953 1.937635 101 1 0 -6.003858 5.865302 2.172177 102 1 0 -4.705719 5.817052 3.389875 103 6 0 -1.733104 1.991011 2.342833 104 1 0 -0.766808 1.905135 1.835967 105 1 0 -1.553703 2.450240 3.322292 106 1 0 -2.108574 0.971272 2.512344 107 6 0 -3.859814 0.068396 -1.239209 108 6 0 -3.878157 -0.513807 -2.534171 109 6 0 -4.911627 -1.392074 -2.876349 110 1 0 -4.909261 -1.842066 -3.869841 111 6 0 -5.936618 -1.715307 -1.982942 112 6 0 -5.916588 -1.117083 -0.722368 113 1 0 -6.698026 -1.363654 -0.004019 114 6 0 -4.900432 -0.238846 -0.327407 115 6 0 -2.797805 -0.237280 -3.556913 116 1 0 -1.823451 -0.598373 -3.201986 117 1 0 -3.027089 -0.743532 -4.502942 118 1 0 -2.693713 0.839675 -3.748007 119 6 0 -7.003460 -2.718927 -2.347566 120 1 0 -6.725455 -3.716612 -1.976036 121 1 0 -7.968844 -2.456735 -1.894784 122 1 0 -7.133924 -2.787693 -3.435170 123 6 0 -4.964783 0.323444 1.072455 124 1 0 -5.338794 1.355917 1.075960 125 1 0 -5.624332 -0.293202 1.694208 126 1 0 -3.974033 0.348641 1.532190 127 6 0 -3.033228 -3.078433 0.333306 128 6 0 -3.538753 -2.730211 1.610075 129 6 0 -4.769572 -3.262429 2.027614 130 1 0 -5.157155 -2.968001 3.004084 131 6 0 -5.502180 -4.157718 1.252462 132 6 0 -4.955010 -4.552594 0.026848 133 1 0 -5.488953 -5.278557 -0.587422 134 6 0 -3.754534 -4.026680 -0.451712 135 6 0 -2.824009 -1.875003 2.631764 136 1 0 -3.519325 -1.168890 3.101056 137 1 0 -2.411850 -2.513948 3.425785 138 1 0 -1.990479 -1.308117 2.212262 139 6 0 -6.848355 -4.674229 1.702660 140 1 0 -7.660765 -4.169787 1.157249 141 1 0 -6.946624 -5.750843 1.508408 142 1 0 -7.004214 -4.498110 2.774368 143 6 0 -3.265474 -4.488119 -1.809394 144 1 0 -2.244424 -4.890078 -1.757971 145 1 0 -3.924774 -5.270441 -2.205733 146 1 0 -3.252750 -3.649605 -2.519110 147 6 0 -0.153994 -3.448133 -0.532184 148 6 0 0.573724 -3.573490 -1.745820 149 6 0 1.701713 -4.401190 -1.786517 150 1 0 2.264397 -4.474578 -2.717433 151 6 0 2.133282 -5.123216 -0.671685 152 6 0 1.390349 -5.009332 0.506393 153 1 0 1.713337 -5.556712 1.392379 154 6 0 0.266176 -4.183705 0.603923 155 6 0 0.194623 -2.815739 -2.999684 156 1 0 0.236118 -1.730703 -2.827730 157 1 0 0.883174 -3.060448 -3.818108 158 1 0 -0.829418 -3.051869 -3.317514 159 6 0 3.386679 -5.961964 -0.717454 160 1 0 3.255228 -6.901912 -0.164434 161 1 0 3.668234 -6.199935 -1.751114 162 1 0 4.220934 -5.415093 -0.256785 163 6 0 -0.422777 -4.064022 1.938610 164 1 0 -1.451164 -4.443619 1.903004 165 1 0 0.129416 -4.618189 2.707479 166 1 0 -0.473192 -3.012838 2.239914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0298948 0.0251960 0.0192508 Leave Link 202 at Fri Jun 17 10:20:21 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) Counterpoise: doing full dimer calculation. Leave Link 122 at Fri Jun 17 10:20:21 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 304 alpha electrons 304 beta electrons nuclear repulsion energy 17023.3743067790 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.4668986626 Hartrees. Nuclear repulsion after empirical dispersion term = 17022.9074081165 Hartrees. Leave Link 301 at Fri Jun 17 10:20:22 2016, MaxMem= 2147483648 cpu: 3.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1892 1909 1920 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Fri Jun 17 10:21:31 2016, MaxMem= 2147483648 cpu: 553.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 17 10:21:35 2016, MaxMem= 2147483648 cpu: 22.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -4741.23311998831 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 17 10:23:08 2016, MaxMem= 2147483648 cpu: 738.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -4737.63377377754 DIIS: error= 1.44D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4737.63377377754 IErMin= 1 ErrMin= 1.44D-02 ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D+00 BMatP= 2.21D+00 IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.159 Goal= None Shift= 0.000 GapD= 0.159 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.82D-03 MaxDP=5.51D-01 OVMax= 6.29D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.41D-03 CP: 9.88D-01 E= -4736.61289191286 Delta-E= 1.020881864672 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -4737.63377377754 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 2.21D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.363D+00 0.637D+00 Coeff-En: 0.628D+00 0.372D+00 Coeff: 0.391D+00 0.609D+00 Gap= -0.060 Goal= None Shift= 0.000 RMSDP=2.10D-03 MaxDP=4.10D-01 DE= 1.02D+00 OVMax= 9.56D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.00D-03 CP: 9.52D-01 5.52D-01 E= -4726.09180179173 Delta-E= 10.521090121136 Rises=F Damp=F DIIS: error= 3.56D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -4737.63377377754 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 3.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D+00 BMatP= 1.02D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.503D+00 0.420D+00 0.778D-01 Coeff: 0.503D+00 0.420D+00 0.778D-01 Gap= 0.039 Goal= None Shift= 0.000 RMSDP=1.78D-03 MaxDP=2.13D-01 DE= 1.05D+01 OVMax= 8.55D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.41D-04 CP: 9.76D-01 7.48D-01 2.58D-01 E= -4739.38800779210 Delta-E= -13.296206000374 Rises=F Damp=F DIIS: error= 7.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.38800779210 IErMin= 4 ErrMin= 7.42D-03 ErrMax= 7.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.42D-02 Coeff-Com: 0.283D+00 0.140D+00 0.101D-01 0.566D+00 Coeff-En: 0.169D+00 0.000D+00 0.000D+00 0.831D+00 Coeff: 0.275D+00 0.130D+00 0.939D-02 0.586D+00 Gap= 0.050 Goal= None Shift= 0.000 RMSDP=5.88D-04 MaxDP=9.06D-02 DE=-1.33D+01 OVMax= 3.23D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 5.52D-04 CP: 9.87D-01 6.86D-01 2.11D-01 8.39D-01 E= -4739.71823988468 Delta-E= -0.330232092580 Rises=F Damp=F DIIS: error= 5.40D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.71823988468 IErMin= 5 ErrMin= 5.40D-03 ErrMax= 5.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-01 BMatP= 4.94D-01 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 Coeff-Com: 0.176D+00-0.324D-02-0.169D-01 0.457D+00 0.387D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.268D+00 0.732D+00 Coeff: 0.166D+00-0.307D-02-0.160D-01 0.447D+00 0.406D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.57D-04 MaxDP=9.23D-02 DE=-3.30D-01 OVMax= 2.58D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.15D-04 CP: 9.88D-01 6.69D-01 2.27D-01 9.47D-01 4.32D-01 E= -4739.84529239082 Delta-E= -0.127052506134 Rises=F Damp=F DIIS: error= 3.32D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.84529239082 IErMin= 6 ErrMin= 3.32D-03 ErrMax= 3.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-02 BMatP= 1.61D-01 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.32D-02 Coeff-Com: 0.781D-01-0.132D-01-0.790D-02 0.251D+00 0.347D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.337D+00 0.663D+00 Coeff: 0.755D-01-0.127D-01-0.764D-02 0.242D+00 0.346D+00 0.356D+00 Gap= 0.047 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=4.32D-02 DE=-1.27D-01 OVMax= 2.80D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 1.89D-04 CP: 9.89D-01 6.92D-01 2.37D-01 9.56D-01 6.10D-01 CP: 3.92D-01 E= -4739.90546758321 Delta-E= -0.060175192393 Rises=F Damp=F DIIS: error= 1.61D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.90546758321 IErMin= 7 ErrMin= 1.61D-03 ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 6.43D-02 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02 EnCoef did 5 forward-backward iterations Coeff-Com: 0.253D-01-0.421D-02-0.445D-04 0.109D+00 0.219D+00 0.316D+00 Coeff-Com: 0.335D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.360D-01 0.285D+00 Coeff-En: 0.679D+00 Coeff: 0.249D-01-0.414D-02-0.438D-04 0.107D+00 0.216D+00 0.315D+00 Coeff: 0.341D+00 Gap= 0.044 Goal= None Shift= 0.000 RMSDP=1.69D-04 MaxDP=3.33D-02 DE=-6.02D-02 OVMax= 1.70D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 9.25D-05 CP: 9.89D-01 6.99D-01 2.38D-01 9.67D-01 6.06D-01 CP: 6.76D-01 4.28D-01 E= -4739.92442955741 Delta-E= -0.018961974201 Rises=F Damp=F DIIS: error= 9.91D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.92442955741 IErMin= 8 ErrMin= 9.91D-04 ErrMax= 9.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-03 BMatP= 1.86D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.91D-03 Coeff-Com: 0.634D-02-0.147D-02 0.185D-02 0.418D-01 0.114D+00 0.191D+00 Coeff-Com: 0.310D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.282D+00 0.718D+00 Coeff: 0.628D-02-0.146D-02 0.183D-02 0.414D-01 0.113D+00 0.189D+00 Coeff: 0.310D+00 0.340D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.20D-05 MaxDP=1.35D-02 DE=-1.90D-02 OVMax= 7.26D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 3.88D-05 CP: 9.89D-01 7.04D-01 2.39D-01 9.68D-01 6.39D-01 CP: 5.95D-01 6.37D-01 6.41D-01 E= -4739.93085832905 Delta-E= -0.006428771641 Rises=F Damp=F DIIS: error= 5.07D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.93085832905 IErMin= 9 ErrMin= 5.07D-04 ErrMax= 5.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-04 BMatP= 5.29D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.07D-03 Coeff-Com: 0.148D-02-0.291D-02 0.867D-03 0.109D-01 0.343D-01 0.600D-01 Coeff-Com: 0.153D+00 0.279D+00 0.463D+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 0.157D+00 0.843D+00 Coeff: 0.147D-02-0.289D-02 0.863D-03 0.108D-01 0.342D-01 0.597D-01 Coeff: 0.152D+00 0.279D+00 0.465D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.77D-05 MaxDP=8.01D-03 DE=-6.43D-03 OVMax= 1.67D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 2.71D-05 CP: 9.89D-01 7.09D-01 2.44D-01 9.79D-01 6.45D-01 CP: 6.33D-01 6.43D-01 8.17D-01 1.02D+00 E= -4739.93165375500 Delta-E= -0.000795425949 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4739.93165375500 IErMin=10 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 7.53D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.117D-02-0.263D-02 0.227D-03 0.366D-02 0.773D-02 0.131D-01 Coeff-Com: 0.660D-01 0.155D+00 0.346D+00 0.410D+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 0.134D+00 0.866D+00 Coeff: 0.117D-02-0.263D-02 0.227D-03 0.365D-02 0.772D-02 0.131D-01 Coeff: 0.659D-01 0.154D+00 0.346D+00 0.411D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=8.50D-03 DE=-7.95D-04 OVMax= 4.75D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 9.90D-01 7.17D-01 2.48D-01 9.91D-01 6.61D-01 CP: 6.62D-01 7.02D-01 9.00D-01 1.28D+00 1.46D+00 E= -4739.93181861168 Delta-E= -0.000164856679 Rises=F Damp=F DIIS: error= 6.72D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -4739.93181861168 IErMin=11 ErrMin= 6.72D-05 ErrMax= 6.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.32D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.188D-02 0.546D-04 0.202D-02 0.116D-02 0.178D-02 Coeff-Com: 0.293D-01 0.776D-01 0.193D+00 0.300D+00 0.396D+00 Coeff: 0.101D-02-0.188D-02 0.546D-04 0.202D-02 0.116D-02 0.178D-02 Coeff: 0.293D-01 0.776D-01 0.193D+00 0.300D+00 0.396D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=7.67D-03 DE=-1.65D-04 OVMax= 9.07D-04 Cycle 12 Pass 0 IDiag 1: RMSU= 7.85D-06 CP: 9.90D-01 7.23D-01 2.50D-01 9.99D-01 6.71D-01 CP: 6.91D-01 7.44D-01 1.00D+00 1.51D+00 2.09D+00 CP: 1.73D+00 E= -4739.93188740528 Delta-E= -0.000068793604 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -4739.93188740528 IErMin=12 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-06 BMatP= 2.18D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.828D-03-0.148D-02 0.720D-04 0.160D-02 0.488D-03 0.778D-03 Coeff-Com: 0.205D-01 0.545D-01 0.137D+00 0.224D+00 0.330D+00 0.232D+00 Coeff: 0.828D-03-0.148D-02 0.720D-04 0.160D-02 0.488D-03 0.778D-03 Coeff: 0.205D-01 0.545D-01 0.137D+00 0.224D+00 0.330D+00 0.232D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.01D-05 MaxDP=4.04D-03 DE=-6.88D-05 OVMax= 2.86D-04 Cycle 13 Pass 0 IDiag 1: RMSU= 4.66D-06 CP: 9.90D-01 7.25D-01 2.52D-01 1.00D+00 6.74D-01 CP: 7.07D-01 7.67D-01 1.06D+00 1.66D+00 2.50D+00 CP: 2.28D+00 1.84D+00 E= -4739.93193676104 Delta-E= -0.000049355753 Rises=F Damp=F DIIS: error= 7.17D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -4739.93193676104 IErMin=12 ErrMin= 6.42D-05 ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.970D-03-0.161D-02 0.971D-04 0.164D-02-0.615D-03-0.860D-03 Coeff-Com: 0.184D-01 0.516D-01 0.137D+00 0.257D+00 0.522D+00 0.126D+01 Coeff-Com: -0.125D+01 Coeff: 0.970D-03-0.161D-02 0.971D-04 0.164D-02-0.615D-03-0.860D-03 Coeff: 0.184D-01 0.516D-01 0.137D+00 0.257D+00 0.522D+00 0.126D+01 Coeff: -0.125D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.57D-05 MaxDP=8.29D-03 DE=-4.94D-05 OVMax= 4.93D-04 Cycle 14 Pass 0 IDiag 1: RMSU= 1.22D-05 CP: 9.90D-01 7.25D-01 2.50D-01 1.00D+00 6.79D-01 CP: 6.72D-01 7.15D-01 8.92D-01 1.36D+00 1.54D+00 CP: 8.04D-01 -1.54D+00 -3.00D+00 E= -4739.93175206769 Delta-E= 0.000184693345 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -4739.93193676104 IErMin=14 ErrMin= 4.50D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 8.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-03-0.108D-02 0.931D-04 0.114D-02-0.106D-02-0.176D-02 Coeff-Com: 0.686D-02 0.210D-01 0.631D-01 0.142D+00 0.359D+00 0.119D+01 Coeff-Com: -0.122D+01 0.438D+00 Coeff: 0.706D-03-0.108D-02 0.931D-04 0.114D-02-0.106D-02-0.176D-02 Coeff: 0.686D-02 0.210D-01 0.631D-01 0.142D+00 0.359D+00 0.119D+01 Coeff: -0.122D+01 0.438D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=4.72D-03 DE= 1.85D-04 OVMax= 4.69D-04 Cycle 15 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.90D-01 7.33D-01 2.53D-01 1.01D+00 6.97D-01 CP: 6.83D-01 7.34D-01 8.95D-01 1.45D+00 1.64D+00 CP: 6.70D-01 -2.95D+00 -3.00D+00 2.06D+00 E= -4739.93164260062 Delta-E= 0.000109467073 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=13 EnMin= -4739.93193676104 IErMin=15 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-06 BMatP= 5.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-03-0.783D-03 0.704D-04 0.814D-03-0.838D-03-0.153D-02 Coeff-Com: 0.285D-02 0.982D-02 0.329D-01 0.808D-01 0.209D+00 0.739D+00 Coeff-Com: -0.718D+00 0.335D+00 0.311D+00 Coeff: 0.502D-03-0.783D-03 0.704D-04 0.814D-03-0.838D-03-0.153D-02 Coeff: 0.285D-02 0.982D-02 0.329D-01 0.808D-01 0.209D+00 0.739D+00 Coeff: -0.718D+00 0.335D+00 0.311D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.50D-05 MaxDP=6.65D-03 DE= 1.09D-04 OVMax= 1.80D-04 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Cycle 16 Pass 1 IDiag 1: E= -4739.92711708479 Delta-E= 0.004525515826 Rises=F Damp=F DIIS: error= 1.14D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4739.92711708479 IErMin= 1 ErrMin= 1.14D-03 ErrMax= 1.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.14D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 GapD= 0.046 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.44D-03 MaxDP=2.91D-01 DE= 4.53D-03 OVMax= 7.98D-03 Cycle 17 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 9.65D-01 E= -4739.92753710393 Delta-E= -0.000420019132 Rises=F Damp=T DIIS: error= 8.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4739.92753710393 IErMin= 2 ErrMin= 8.54D-04 ErrMax= 8.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-04 BMatP= 1.62D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.54D-03 Coeff-Com: -0.297D+01 0.397D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.295D+01 0.395D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.08D-03 MaxDP=2.18D-01 DE=-4.20D-04 OVMax= 7.37D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 3.31D-04 CP: 8.61D-01 3.00D+00 E= -4739.92865703196 Delta-E= -0.001119928038 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4739.92865703196 IErMin= 3 ErrMin= 1.85D-04 ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 9.11D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.232D+01 0.309D+01 0.227D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.232D+01 0.309D+01 0.228D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.43D-06 MaxDP=1.10D-03 DE=-1.12D-03 OVMax= 7.46D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 6.43D-06 CP: 8.61D-01 3.00D+00 9.99D-01 E= -4739.92879235328 Delta-E= -0.000135321319 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4739.92879235328 IErMin= 4 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 1.11D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D+01 0.225D+01 0.180D+00 0.258D+00 Coeff: -0.169D+01 0.225D+01 0.180D+00 0.258D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.72D-06 MaxDP=4.52D-04 DE=-1.35D-04 OVMax= 2.44D-03 Cycle 20 Pass 1 IDiag 1: RMSU= 1.34D-06 CP: 8.61D-01 3.00D+00 9.99D-01 8.32D-01 E= -4739.92879717309 Delta-E= -0.000004819805 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4739.92879717309 IErMin= 5 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-07 BMatP= 4.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D+01 0.140D+01 0.117D+00 0.232D+00 0.302D+00 Coeff: -0.105D+01 0.140D+01 0.117D+00 0.232D+00 0.302D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.51D-07 MaxDP=1.66D-04 DE=-4.82D-06 OVMax= 8.48D-04 Cycle 21 Pass 1 IDiag 1: RMSU= 3.95D-07 CP: 8.61D-01 3.00D+00 1.00D+00 8.75D-01 6.74D-01 E= -4739.92879809572 Delta-E= -0.000000922631 Rises=F Damp=F DIIS: error= 2.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4739.92879809572 IErMin= 6 ErrMin= 2.51D-06 ErrMax= 2.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 6.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D+00 0.530D+00 0.458D-01 0.110D+00 0.217D+00 0.495D+00 Coeff: -0.398D+00 0.530D+00 0.458D-01 0.110D+00 0.217D+00 0.495D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.27D-05 DE=-9.23D-07 OVMax= 1.38D-04 Cycle 22 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 8.61D-01 3.00D+00 1.00D+00 8.66D-01 7.10D-01 CP: 8.80D-01 E= -4739.92879813284 Delta-E= -0.000000037122 Rises=F Damp=F DIIS: error= 1.63D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4739.92879813284 IErMin= 7 ErrMin= 1.63D-06 ErrMax= 1.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 4.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D+00 0.158D+00 0.144D-01 0.424D-01 0.111D+00 0.381D+00 Coeff-Com: 0.411D+00 Coeff: -0.119D+00 0.158D+00 0.144D-01 0.424D-01 0.111D+00 0.381D+00 Coeff: 0.411D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=6.63D-08 MaxDP=9.81D-06 DE=-3.71D-08 OVMax= 3.20D-05 Cycle 23 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.06D-01 CP: 8.86D-01 6.44D-01 E= -4739.92879814609 Delta-E= -0.000000013246 Rises=F Damp=F DIIS: error= 7.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4739.92879814609 IErMin= 8 ErrMin= 7.93D-07 ErrMax= 7.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.312D-01 0.328D-02 0.142D-01 0.509D-01 0.213D+00 Coeff-Com: 0.318D+00 0.394D+00 Coeff: -0.234D-01 0.312D-01 0.328D-02 0.142D-01 0.509D-01 0.213D+00 Coeff: 0.318D+00 0.394D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=3.32D-06 DE=-1.32D-08 OVMax= 1.02D-05 Cycle 24 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.07D-01 CP: 8.86D-01 6.94D-01 7.22D-01 E= -4739.92879814960 Delta-E= -0.000000003507 Rises=F Damp=F DIIS: error= 2.68D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4739.92879814960 IErMin= 9 ErrMin= 2.68D-07 ErrMax= 2.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-10 BMatP= 2.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.267D-02 0.519D-03 0.465D-02 0.222D-01 0.100D+00 Coeff-Com: 0.168D+00 0.277D+00 0.426D+00 Coeff: -0.201D-02 0.267D-02 0.519D-03 0.465D-02 0.222D-01 0.100D+00 Coeff: 0.168D+00 0.277D+00 0.426D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.75D-09 MaxDP=1.62D-06 DE=-3.51D-09 OVMax= 3.62D-06 Cycle 25 Pass 1 IDiag 1: RMSU= 7.98D-09 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.07D-01 CP: 8.86D-01 6.92D-01 7.31D-01 8.19D-01 E= -4739.92879814778 Delta-E= 0.000000001819 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -4739.92879814960 IErMin=10 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 2.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.367D-02-0.193D-03 0.116D-02 0.890D-02 0.429D-01 Coeff-Com: 0.769D-01 0.149D+00 0.327D+00 0.395D+00 Coeff: 0.275D-02-0.367D-02-0.193D-03 0.116D-02 0.890D-02 0.429D-01 Coeff: 0.769D-01 0.149D+00 0.327D+00 0.395D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.77D-09 MaxDP=8.75D-07 DE= 1.82D-09 OVMax= 2.92D-06 Cycle 26 Pass 1 IDiag 1: RMSU= 3.62D-09 CP: 8.61D-01 3.00D+00 1.00D+00 8.68D-01 7.07D-01 CP: 8.85D-01 6.93D-01 7.34D-01 8.45D-01 6.29D-01 E= -4739.92879814792 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 4.29D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -4739.92879814960 IErMin=11 ErrMin= 4.29D-08 ErrMax= 4.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.262D-02-0.350D-02-0.246D-03 0.176D-03 0.353D-02 0.179D-01 Coeff-Com: 0.330D-01 0.713D-01 0.181D+00 0.304D+00 0.391D+00 Coeff: 0.262D-02-0.350D-02-0.246D-03 0.176D-03 0.353D-02 0.179D-01 Coeff: 0.330D-01 0.713D-01 0.181D+00 0.304D+00 0.391D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.83D-09 MaxDP=3.23D-07 DE=-1.42D-10 OVMax= 1.28D-06 SCF Done: E(RB97D) = -4739.92879815 A.U. after 26 cycles NFock= 26 Conv=0.18D-08 -V/T= 2.0031 KE= 4.725176939431D+03 PE=-4.516770339810D+04 EE= 1.867969025241D+04 Leave Link 502 at Fri Jun 17 11:40:49 2016, MaxMem= 2147483648 cpu: 37077.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25430 -76.25335 -76.24419 -76.24234 -65.36723 Alpha occ. eigenvalues -- -65.35934 -9.91082 -9.90889 -9.90835 -9.90680 Alpha occ. eigenvalues -- -9.90635 -9.90571 -9.90564 -9.90538 -9.90451 Alpha occ. eigenvalues -- -9.90446 -9.90400 -9.90395 -9.90310 -9.90310 Alpha occ. eigenvalues -- -9.90245 -9.90235 -9.90226 -9.90217 -9.90185 Alpha occ. eigenvalues -- -9.90139 -9.90070 -9.90045 -9.90044 -9.90031 Alpha occ. eigenvalues -- -9.89994 -9.89963 -9.89914 -9.89883 -9.89877 Alpha occ. eigenvalues -- -9.89874 -9.89838 -9.89785 -9.89519 -9.89467 Alpha occ. eigenvalues -- -9.89301 -9.89290 -9.89206 -9.89199 -9.89133 Alpha occ. eigenvalues -- -9.88977 -9.88934 -9.88756 -9.88731 -9.88683 Alpha occ. eigenvalues -- -9.88676 -9.88668 -9.88647 -9.88592 -9.88556 Alpha occ. eigenvalues -- -9.88517 -9.88507 -9.88506 -9.88493 -9.88484 Alpha occ. eigenvalues -- -9.88449 -9.88447 -9.88385 -9.88370 -9.88336 Alpha occ. eigenvalues -- -9.88327 -9.88323 -9.88275 -9.88263 -9.88246 Alpha occ. eigenvalues -- -9.88181 -9.88178 -9.87997 -9.87987 -9.87873 Alpha occ. eigenvalues -- -9.87597 -9.87484 -9.87416 -6.32802 -6.32710 Alpha occ. eigenvalues -- -6.31745 -6.31617 -5.07668 -5.06854 -4.55218 Alpha occ. eigenvalues -- -4.55163 -4.55122 -4.55080 -4.54751 -4.54650 Alpha occ. eigenvalues -- -4.54175 -4.54126 -4.54054 -4.54000 -4.53660 Alpha occ. eigenvalues -- -4.53510 -3.49346 -3.49168 -3.49037 -3.48507 Alpha occ. eigenvalues -- -3.48349 -3.48248 -0.78408 -0.78170 -0.77902 Alpha occ. eigenvalues -- -0.77741 -0.77655 -0.77580 -0.77394 -0.77138 Alpha occ. eigenvalues -- -0.71297 -0.71147 -0.70917 -0.70847 -0.70670 Alpha occ. eigenvalues -- -0.70612 -0.70436 -0.70332 -0.70249 -0.70213 Alpha occ. eigenvalues -- -0.70095 -0.70055 -0.69979 -0.69759 -0.69722 Alpha occ. eigenvalues -- -0.69578 -0.63361 -0.63230 -0.63058 -0.62918 Alpha occ. eigenvalues -- -0.62887 -0.62728 -0.62626 -0.62548 -0.62512 Alpha occ. eigenvalues -- -0.62368 -0.62242 -0.62003 -0.61058 -0.60936 Alpha occ. eigenvalues -- -0.60846 -0.60662 -0.60655 -0.60519 -0.60467 Alpha occ. eigenvalues -- -0.60379 -0.60299 -0.60246 -0.60110 -0.59711 Alpha occ. eigenvalues -- -0.55704 -0.54755 -0.54359 -0.53822 -0.51447 Alpha occ. eigenvalues -- -0.51206 -0.50918 -0.50867 -0.50795 -0.50743 Alpha occ. eigenvalues -- -0.50628 -0.50538 -0.50528 -0.50337 -0.50300 Alpha occ. eigenvalues -- -0.50094 -0.49581 -0.48669 -0.48323 -0.47947 Alpha occ. eigenvalues -- -0.45441 -0.43354 -0.43234 -0.43175 -0.42898 Alpha occ. eigenvalues -- -0.42842 -0.42709 -0.42411 -0.42289 -0.42215 Alpha occ. eigenvalues -- -0.42086 -0.41978 -0.41715 -0.41241 -0.40451 Alpha occ. eigenvalues -- -0.40064 -0.39242 -0.39018 -0.38775 -0.38529 Alpha occ. eigenvalues -- -0.38310 -0.38103 -0.37804 -0.37747 -0.37668 Alpha occ. eigenvalues -- -0.37515 -0.37425 -0.37402 -0.37305 -0.37237 Alpha occ. eigenvalues -- -0.37004 -0.36974 -0.36860 -0.36700 -0.36631 Alpha occ. eigenvalues -- -0.36520 -0.36449 -0.36357 -0.36259 -0.36198 Alpha occ. eigenvalues -- -0.36180 -0.36016 -0.35928 -0.35733 -0.35645 Alpha occ. eigenvalues -- -0.35542 -0.35396 -0.35319 -0.35249 -0.35201 Alpha occ. eigenvalues -- -0.35108 -0.35071 -0.35010 -0.34976 -0.34872 Alpha occ. eigenvalues -- -0.34797 -0.34769 -0.34706 -0.34664 -0.34631 Alpha occ. eigenvalues -- -0.34565 -0.34491 -0.34387 -0.34376 -0.34299 Alpha occ. eigenvalues -- -0.34216 -0.34147 -0.34130 -0.34046 -0.33937 Alpha occ. eigenvalues -- -0.33908 -0.33835 -0.33770 -0.33549 -0.33121 Alpha occ. eigenvalues -- -0.32977 -0.32557 -0.32444 -0.32049 -0.31739 Alpha occ. eigenvalues -- -0.31580 -0.31473 -0.31445 -0.31377 -0.31225 Alpha occ. eigenvalues -- -0.31058 -0.30938 -0.30552 -0.30416 -0.30018 Alpha occ. eigenvalues -- -0.29631 -0.29425 -0.29338 -0.29267 -0.28979 Alpha occ. eigenvalues -- -0.28934 -0.28865 -0.28809 -0.28721 -0.28627 Alpha occ. eigenvalues -- -0.28616 -0.28536 -0.28345 -0.28295 -0.27967 Alpha occ. eigenvalues -- -0.27635 -0.27377 -0.27337 -0.26965 -0.26790 Alpha occ. eigenvalues -- -0.26642 -0.26109 -0.24686 -0.22678 -0.21832 Alpha occ. eigenvalues -- -0.21582 -0.21030 -0.20950 -0.20799 -0.20631 Alpha occ. eigenvalues -- -0.20521 -0.20383 -0.20253 -0.20129 -0.20055 Alpha occ. eigenvalues -- -0.20003 -0.19833 -0.19736 -0.19334 -0.19043 Alpha occ. eigenvalues -- -0.17229 -0.16611 -0.15991 -0.13959 Alpha virt. eigenvalues -- -0.09326 -0.04833 -0.04447 -0.04150 -0.03905 Alpha virt. eigenvalues -- -0.03718 -0.03449 -0.03122 -0.02988 -0.02709 Alpha virt. eigenvalues -- -0.02602 -0.02457 -0.02271 -0.02024 -0.01986 Alpha virt. eigenvalues -- -0.01726 -0.01550 -0.01212 -0.00449 0.00206 Alpha virt. eigenvalues -- 0.00929 0.02205 0.02299 0.02696 0.02886 Alpha virt. eigenvalues -- 0.03140 0.03486 0.03831 0.04117 0.04255 Alpha virt. eigenvalues -- 0.04520 0.04628 0.04719 0.04786 0.04878 Alpha virt. eigenvalues -- 0.05262 0.05305 0.05583 0.05660 0.05910 Alpha virt. eigenvalues -- 0.05948 0.06109 0.06352 0.06418 0.06537 Alpha virt. eigenvalues -- 0.06733 0.07053 0.07187 0.07245 0.07426 Alpha virt. eigenvalues -- 0.07477 0.07677 0.07797 0.07966 0.08187 Alpha virt. eigenvalues -- 0.08225 0.08285 0.08392 0.08552 0.08592 Alpha virt. eigenvalues -- 0.08865 0.08935 0.09177 0.09240 0.09456 Alpha virt. eigenvalues -- 0.09701 0.09873 0.09985 0.10120 0.10235 Alpha virt. eigenvalues -- 0.10300 0.10488 0.10629 0.10750 0.10898 Alpha virt. eigenvalues -- 0.10934 0.11031 0.11163 0.11333 0.11522 Alpha virt. eigenvalues -- 0.11670 0.11820 0.12022 0.12068 0.12171 Alpha virt. eigenvalues -- 0.12262 0.12296 0.12417 0.12474 0.12680 Alpha virt. eigenvalues -- 0.12907 0.13133 0.13176 0.13186 0.13326 Alpha virt. eigenvalues -- 0.13443 0.13680 0.13782 0.13875 0.14003 Alpha virt. eigenvalues -- 0.14136 0.14433 0.14523 0.14675 0.14889 Alpha virt. eigenvalues -- 0.14950 0.15137 0.15190 0.15229 0.15629 Alpha virt. eigenvalues -- 0.15794 0.16266 0.16369 0.16501 0.16662 Alpha virt. eigenvalues -- 0.16748 0.17000 0.17112 0.17345 0.17556 Alpha virt. eigenvalues -- 0.17619 0.17920 0.18113 0.18342 0.18365 Alpha virt. eigenvalues -- 0.18549 0.18689 0.18852 0.19115 0.19398 Alpha virt. eigenvalues -- 0.19582 0.19763 0.19869 0.20030 0.20261 Alpha virt. eigenvalues -- 0.20411 0.20552 0.20637 0.20739 0.20845 Alpha virt. eigenvalues -- 0.20973 0.21234 0.21293 0.21356 0.21653 Alpha virt. eigenvalues -- 0.21846 0.21998 0.22150 0.22416 0.22516 Alpha virt. eigenvalues -- 0.22559 0.22757 0.23205 0.23332 0.23446 Alpha virt. eigenvalues -- 0.23688 0.23831 0.24082 0.24266 0.24449 Alpha virt. eigenvalues -- 0.24685 0.24764 0.24882 0.25020 0.25277 Alpha virt. eigenvalues -- 0.25522 0.25594 0.25849 0.26040 0.26243 Alpha virt. eigenvalues -- 0.26508 0.26538 0.26779 0.26830 0.26913 Alpha virt. eigenvalues -- 0.27051 0.27198 0.27266 0.27365 0.27498 Alpha virt. eigenvalues -- 0.27758 0.27837 0.27869 0.27922 0.28139 Alpha virt. eigenvalues -- 0.28302 0.28372 0.28573 0.28635 0.28736 Alpha virt. eigenvalues -- 0.28924 0.28969 0.29053 0.29268 0.29322 Alpha virt. eigenvalues -- 0.29393 0.29576 0.29693 0.29771 0.29850 Alpha virt. eigenvalues -- 0.29938 0.29985 0.30197 0.30306 0.30365 Alpha virt. eigenvalues -- 0.30467 0.30494 0.30673 0.30783 0.30911 Alpha virt. eigenvalues -- 0.30951 0.31099 0.31303 0.31362 0.31580 Alpha virt. eigenvalues -- 0.31733 0.31800 0.31851 0.32018 0.32185 Alpha virt. eigenvalues -- 0.32304 0.32475 0.32652 0.32718 0.32861 Alpha virt. eigenvalues -- 0.32935 0.33016 0.33196 0.33410 0.33566 Alpha virt. eigenvalues -- 0.33671 0.33855 0.34050 0.34185 0.34396 Alpha virt. eigenvalues -- 0.34588 0.34678 0.34855 0.35049 0.35230 Alpha virt. eigenvalues -- 0.35493 0.35685 0.35829 0.36020 0.36189 Alpha virt. eigenvalues -- 0.36374 0.36631 0.36897 0.37025 0.37192 Alpha virt. eigenvalues -- 0.37308 0.37538 0.37817 0.37854 0.38162 Alpha virt. eigenvalues -- 0.38210 0.38275 0.38484 0.38789 0.38921 Alpha virt. eigenvalues -- 0.39221 0.39332 0.39429 0.39572 0.39689 Alpha virt. eigenvalues -- 0.39789 0.40075 0.40150 0.40354 0.40477 Alpha virt. eigenvalues -- 0.40734 0.40830 0.40862 0.41062 0.41126 Alpha virt. eigenvalues -- 0.41290 0.41338 0.41630 0.41722 0.42031 Alpha virt. eigenvalues -- 0.42106 0.42177 0.42347 0.42473 0.42659 Alpha virt. eigenvalues -- 0.42701 0.42863 0.43004 0.43258 0.43363 Alpha virt. eigenvalues -- 0.43699 0.43747 0.43923 0.44079 0.44185 Alpha virt. eigenvalues -- 0.44309 0.44423 0.44711 0.44892 0.45049 Alpha virt. eigenvalues -- 0.45067 0.45280 0.45428 0.45578 0.45719 Alpha virt. eigenvalues -- 0.45816 0.45988 0.46129 0.46316 0.46473 Alpha virt. eigenvalues -- 0.46516 0.46749 0.46990 0.47130 0.47193 Alpha virt. eigenvalues -- 0.47222 0.47516 0.47631 0.47661 0.47982 Alpha virt. eigenvalues -- 0.48038 0.48135 0.48309 0.48505 0.48603 Alpha virt. eigenvalues -- 0.48865 0.48911 0.49127 0.49302 0.49381 Alpha virt. eigenvalues -- 0.49538 0.49697 0.49781 0.50072 0.50123 Alpha virt. eigenvalues -- 0.50215 0.50400 0.50501 0.50589 0.50708 Alpha virt. eigenvalues -- 0.50842 0.50996 0.51099 0.51211 0.51381 Alpha virt. eigenvalues -- 0.51460 0.51504 0.51644 0.51761 0.51938 Alpha virt. eigenvalues -- 0.52030 0.52083 0.52100 0.52270 0.52555 Alpha virt. eigenvalues -- 0.52636 0.52679 0.52781 0.52883 0.52944 Alpha virt. eigenvalues -- 0.53073 0.53208 0.53297 0.53477 0.53556 Alpha virt. eigenvalues -- 0.53651 0.53811 0.53821 0.54038 0.54132 Alpha virt. eigenvalues -- 0.54214 0.54341 0.54510 0.54635 0.54785 Alpha virt. eigenvalues -- 0.54847 0.55024 0.55136 0.55281 0.55379 Alpha virt. eigenvalues -- 0.55488 0.55668 0.55762 0.55834 0.55878 Alpha virt. eigenvalues -- 0.55914 0.56106 0.56193 0.56393 0.56427 Alpha virt. eigenvalues -- 0.56510 0.56692 0.56768 0.56936 0.56996 Alpha virt. eigenvalues -- 0.57179 0.57261 0.57357 0.57513 0.57594 Alpha virt. eigenvalues -- 0.57654 0.57780 0.57882 0.57995 0.58144 Alpha virt. eigenvalues -- 0.58284 0.58469 0.58715 0.58788 0.58884 Alpha virt. eigenvalues -- 0.59138 0.59208 0.59361 0.59392 0.59705 Alpha virt. eigenvalues -- 0.59854 0.59940 0.60054 0.60131 0.60272 Alpha virt. eigenvalues -- 0.60417 0.60564 0.60698 0.60804 0.60870 Alpha virt. eigenvalues -- 0.61067 0.61287 0.61301 0.61398 0.61481 Alpha virt. eigenvalues -- 0.61591 0.61795 0.61905 0.61936 0.62020 Alpha virt. eigenvalues -- 0.62227 0.62330 0.62421 0.62488 0.62619 Alpha virt. eigenvalues -- 0.62958 0.62994 0.63103 0.63218 0.63461 Alpha virt. eigenvalues -- 0.63482 0.63596 0.63775 0.63900 0.63998 Alpha virt. eigenvalues -- 0.64061 0.64187 0.64304 0.64636 0.64707 Alpha virt. eigenvalues -- 0.64862 0.65034 0.65297 0.65331 0.65575 Alpha virt. eigenvalues -- 0.65650 0.65872 0.66061 0.66247 0.66368 Alpha virt. eigenvalues -- 0.66536 0.66694 0.66971 0.67089 0.67281 Alpha virt. eigenvalues -- 0.67413 0.67563 0.67601 0.67856 0.67980 Alpha virt. eigenvalues -- 0.68089 0.68333 0.68507 0.68693 0.68807 Alpha virt. eigenvalues -- 0.68975 0.69108 0.69247 0.69435 0.69671 Alpha virt. eigenvalues -- 0.69715 0.69816 0.69969 0.70209 0.70353 Alpha virt. eigenvalues -- 0.70403 0.70503 0.70601 0.70997 0.71100 Alpha virt. eigenvalues -- 0.71320 0.71467 0.71546 0.71717 0.71814 Alpha virt. eigenvalues -- 0.72010 0.72226 0.72270 0.72430 0.72623 Alpha virt. eigenvalues -- 0.72776 0.72836 0.73165 0.73199 0.73319 Alpha virt. eigenvalues -- 0.73607 0.73731 0.73846 0.73956 0.74161 Alpha virt. eigenvalues -- 0.74282 0.74453 0.74736 0.74868 0.75049 Alpha virt. eigenvalues -- 0.75115 0.75273 0.75316 0.75535 0.75848 Alpha virt. eigenvalues -- 0.75890 0.76248 0.76323 0.76584 0.76744 Alpha virt. eigenvalues -- 0.76780 0.76945 0.77037 0.77220 0.77503 Alpha virt. eigenvalues -- 0.77580 0.77719 0.77836 0.78019 0.78146 Alpha virt. eigenvalues -- 0.78347 0.78418 0.78499 0.78693 0.78807 Alpha virt. eigenvalues -- 0.79005 0.79162 0.79503 0.79890 0.79989 Alpha virt. eigenvalues -- 0.80050 0.80149 0.80412 0.80558 0.80715 Alpha virt. eigenvalues -- 0.80924 0.80999 0.81244 0.81420 0.81481 Alpha virt. eigenvalues -- 0.81883 0.82056 0.82189 0.82437 0.82580 Alpha virt. eigenvalues -- 0.82626 0.82817 0.82857 0.83121 0.83408 Alpha virt. eigenvalues -- 0.83780 0.83880 0.83923 0.84082 0.84164 Alpha virt. eigenvalues -- 0.84367 0.84602 0.84709 0.84746 0.85126 Alpha virt. eigenvalues -- 0.85284 0.85425 0.85658 0.85910 0.86110 Alpha virt. eigenvalues -- 0.86145 0.86368 0.86656 0.86948 0.87016 Alpha virt. eigenvalues -- 0.87183 0.87322 0.87611 0.87877 0.88078 Alpha virt. eigenvalues -- 0.88192 0.88303 0.88608 0.88762 0.88849 Alpha virt. eigenvalues -- 0.88977 0.89103 0.89505 0.89625 0.89775 Alpha virt. eigenvalues -- 0.89981 0.90183 0.90384 0.90510 0.90710 Alpha virt. eigenvalues -- 0.90985 0.91128 0.91422 0.91635 0.91909 Alpha virt. eigenvalues -- 0.92154 0.92418 0.92531 0.92686 0.92737 Alpha virt. eigenvalues -- 0.92973 0.93056 0.93116 0.93454 0.93649 Alpha virt. eigenvalues -- 0.93912 0.94108 0.94357 0.94434 0.94704 Alpha virt. eigenvalues -- 0.94757 0.94785 0.95192 0.95386 0.95656 Alpha virt. eigenvalues -- 0.95746 0.95894 0.96223 0.96284 0.96399 Alpha virt. eigenvalues -- 0.96693 0.96704 0.96957 0.97123 0.97371 Alpha virt. eigenvalues -- 0.97382 0.97584 0.97733 0.97753 0.97871 Alpha virt. eigenvalues -- 0.97960 0.98110 0.98334 0.98596 0.98655 Alpha virt. eigenvalues -- 0.98677 0.98751 0.99263 0.99556 0.99646 Alpha virt. eigenvalues -- 0.99736 0.99996 1.00110 1.00148 1.00255 Alpha virt. eigenvalues -- 1.00470 1.00904 1.00967 1.01120 1.01186 Alpha virt. eigenvalues -- 1.01360 1.01706 1.01793 1.01894 1.02098 Alpha virt. eigenvalues -- 1.02137 1.02349 1.02733 1.02963 1.03141 Alpha virt. eigenvalues -- 1.03367 1.03517 1.03722 1.03791 1.04127 Alpha virt. eigenvalues -- 1.04452 1.04476 1.04879 1.05007 1.05130 Alpha virt. eigenvalues -- 1.05408 1.05479 1.05809 1.05987 1.06351 Alpha virt. eigenvalues -- 1.06475 1.06604 1.06794 1.07021 1.07164 Alpha virt. eigenvalues -- 1.07347 1.07514 1.07668 1.07710 1.07946 Alpha virt. eigenvalues -- 1.08156 1.08480 1.08651 1.08809 1.09114 Alpha virt. eigenvalues -- 1.09368 1.09503 1.09733 1.09792 1.10194 Alpha virt. eigenvalues -- 1.10274 1.10558 1.10685 1.10915 1.11177 Alpha virt. eigenvalues -- 1.11256 1.11748 1.11844 1.12157 1.12415 Alpha virt. eigenvalues -- 1.12625 1.12799 1.13118 1.13239 1.13401 Alpha virt. eigenvalues -- 1.13648 1.14000 1.14085 1.14189 1.14489 Alpha virt. eigenvalues -- 1.14752 1.14920 1.15227 1.15309 1.15420 Alpha virt. eigenvalues -- 1.15564 1.15680 1.15806 1.16095 1.16124 Alpha virt. eigenvalues -- 1.16408 1.16632 1.16889 1.16990 1.17135 Alpha virt. eigenvalues -- 1.17193 1.17342 1.17448 1.17614 1.17864 Alpha virt. eigenvalues -- 1.17882 1.18102 1.18148 1.18340 1.18493 Alpha virt. eigenvalues -- 1.18513 1.18788 1.19061 1.19085 1.19247 Alpha virt. eigenvalues -- 1.19321 1.19545 1.19651 1.19896 1.20157 Alpha virt. eigenvalues -- 1.20216 1.20452 1.20560 1.20816 1.20881 Alpha virt. eigenvalues -- 1.21123 1.21376 1.21543 1.21592 1.21740 Alpha virt. eigenvalues -- 1.21900 1.21983 1.22146 1.22510 1.22600 Alpha virt. eigenvalues -- 1.22751 1.23164 1.23243 1.23306 1.23516 Alpha virt. eigenvalues -- 1.23564 1.23898 1.24293 1.24432 1.24507 Alpha virt. eigenvalues -- 1.24592 1.24841 1.25263 1.25301 1.25482 Alpha virt. eigenvalues -- 1.25592 1.25938 1.26040 1.26275 1.26548 Alpha virt. eigenvalues -- 1.26656 1.26844 1.27048 1.27112 1.27300 Alpha virt. eigenvalues -- 1.27563 1.27671 1.27897 1.27999 1.28140 Alpha virt. eigenvalues -- 1.28508 1.28845 1.28886 1.29172 1.29374 Alpha virt. eigenvalues -- 1.29475 1.29655 1.29852 1.29940 1.30431 Alpha virt. eigenvalues -- 1.30571 1.30611 1.30820 1.30942 1.31056 Alpha virt. eigenvalues -- 1.31362 1.31572 1.31645 1.31782 1.31832 Alpha virt. eigenvalues -- 1.32267 1.32469 1.32691 1.32929 1.33104 Alpha virt. eigenvalues -- 1.33436 1.33740 1.33806 1.33963 1.34055 Alpha virt. eigenvalues -- 1.34295 1.34456 1.34538 1.34949 1.35229 Alpha virt. eigenvalues -- 1.35344 1.35432 1.35559 1.35723 1.36037 Alpha virt. eigenvalues -- 1.36319 1.36509 1.36836 1.36977 1.37143 Alpha virt. eigenvalues -- 1.37300 1.37544 1.37641 1.37994 1.38105 Alpha virt. eigenvalues -- 1.38361 1.38471 1.38621 1.38752 1.39060 Alpha virt. eigenvalues -- 1.39266 1.39287 1.39712 1.39949 1.40065 Alpha virt. eigenvalues -- 1.40302 1.40556 1.40600 1.40807 1.40931 Alpha virt. eigenvalues -- 1.41168 1.41632 1.41666 1.41872 1.42118 Alpha virt. eigenvalues -- 1.42251 1.42409 1.42644 1.42801 1.43142 Alpha virt. eigenvalues -- 1.43250 1.43647 1.43886 1.44025 1.44221 Alpha virt. eigenvalues -- 1.44478 1.44510 1.44669 1.45029 1.45134 Alpha virt. eigenvalues -- 1.45442 1.45852 1.45950 1.46038 1.46378 Alpha virt. eigenvalues -- 1.46676 1.46782 1.47014 1.47354 1.47376 Alpha virt. eigenvalues -- 1.47528 1.48432 1.48501 1.49091 1.49272 Alpha virt. eigenvalues -- 1.49620 1.49766 1.50040 1.50478 1.50747 Alpha virt. eigenvalues -- 1.51188 1.51463 1.51775 1.52225 1.52514 Alpha virt. eigenvalues -- 1.52889 1.53240 1.53670 1.54117 1.54549 Alpha virt. eigenvalues -- 1.54934 1.54990 1.55660 1.56046 1.56190 Alpha virt. eigenvalues -- 1.56506 1.56661 1.56866 1.57262 1.57795 Alpha virt. eigenvalues -- 1.58589 1.58961 1.59166 1.59895 1.60236 Alpha virt. eigenvalues -- 1.60472 1.60748 1.61045 1.61312 1.61465 Alpha virt. eigenvalues -- 1.61639 1.61901 1.62155 1.62190 1.62488 Alpha virt. eigenvalues -- 1.62964 1.63018 1.63264 1.63644 1.63719 Alpha virt. eigenvalues -- 1.63959 1.64390 1.64447 1.64551 1.65092 Alpha virt. eigenvalues -- 1.65355 1.65598 1.65830 1.66157 1.66470 Alpha virt. eigenvalues -- 1.66672 1.67154 1.67364 1.67562 1.68051 Alpha virt. eigenvalues -- 1.68116 1.68456 1.68634 1.68791 1.68979 Alpha virt. eigenvalues -- 1.69515 1.69805 1.70192 1.70460 1.70696 Alpha virt. eigenvalues -- 1.71033 1.71431 1.72066 1.72267 1.72603 Alpha virt. eigenvalues -- 1.72808 1.72960 1.73175 1.73481 1.73605 Alpha virt. eigenvalues -- 1.73639 1.74125 1.74170 1.74545 1.74875 Alpha virt. eigenvalues -- 1.75110 1.75276 1.75750 1.75888 1.76033 Alpha virt. eigenvalues -- 1.76138 1.76251 1.76633 1.76882 1.77008 Alpha virt. eigenvalues -- 1.77141 1.77550 1.77707 1.77818 1.77975 Alpha virt. eigenvalues -- 1.78375 1.78413 1.78700 1.78933 1.79115 Alpha virt. eigenvalues -- 1.79351 1.79523 1.79691 1.80093 1.80687 Alpha virt. eigenvalues -- 1.80774 1.80926 1.81166 1.81489 1.81835 Alpha virt. eigenvalues -- 1.82058 1.82303 1.82657 1.82747 1.83093 Alpha virt. eigenvalues -- 1.83367 1.83514 1.83624 1.83644 1.84083 Alpha virt. eigenvalues -- 1.84368 1.84841 1.84884 1.85080 1.85498 Alpha virt. eigenvalues -- 1.85635 1.85897 1.86017 1.86260 1.86346 Alpha virt. eigenvalues -- 1.86677 1.86780 1.87027 1.87548 1.87793 Alpha virt. eigenvalues -- 1.87843 1.88199 1.88244 1.88436 1.88630 Alpha virt. eigenvalues -- 1.88933 1.89101 1.89208 1.89307 1.89508 Alpha virt. eigenvalues -- 1.89686 1.89900 1.90043 1.90215 1.90659 Alpha virt. eigenvalues -- 1.91011 1.91136 1.91235 1.91433 1.91589 Alpha virt. eigenvalues -- 1.92036 1.92151 1.92257 1.92622 1.92940 Alpha virt. eigenvalues -- 1.93059 1.93642 1.93736 1.93908 1.94338 Alpha virt. eigenvalues -- 1.94599 1.94839 1.95061 1.95330 1.95515 Alpha virt. eigenvalues -- 1.96032 1.96246 1.96525 1.96673 1.96849 Alpha virt. eigenvalues -- 1.97138 1.97526 1.97948 1.98500 1.98661 Alpha virt. eigenvalues -- 1.99260 1.99679 1.99956 2.00069 2.00727 Alpha virt. eigenvalues -- 2.01394 2.01587 2.02051 2.02520 2.02746 Alpha virt. eigenvalues -- 2.03643 2.04073 2.04475 2.05284 2.05468 Alpha virt. eigenvalues -- 2.05616 2.06646 2.06940 2.07687 2.08163 Alpha virt. eigenvalues -- 2.08445 2.09842 2.10016 2.10320 2.10730 Alpha virt. eigenvalues -- 2.11258 2.11379 2.11444 2.11817 2.11945 Alpha virt. eigenvalues -- 2.12322 2.12769 2.12893 2.13094 2.13295 Alpha virt. eigenvalues -- 2.13458 2.13658 2.14226 2.14313 2.14437 Alpha virt. eigenvalues -- 2.14623 2.14756 2.14981 2.15088 2.15344 Alpha virt. eigenvalues -- 2.15515 2.15661 2.15882 2.16285 2.16356 Alpha virt. eigenvalues -- 2.16425 2.16533 2.16979 2.17115 2.17573 Alpha virt. eigenvalues -- 2.17854 2.17980 2.18096 2.18406 2.18546 Alpha virt. eigenvalues -- 2.18959 2.19281 2.19402 2.19793 2.19820 Alpha virt. eigenvalues -- 2.20006 2.20083 2.20366 2.20620 2.21019 Alpha virt. eigenvalues -- 2.21042 2.21178 2.21379 2.21731 2.21872 Alpha virt. eigenvalues -- 2.22348 2.22482 2.22606 2.23001 2.23299 Alpha virt. eigenvalues -- 2.23627 2.23732 2.24161 2.24406 2.24664 Alpha virt. eigenvalues -- 2.24851 2.25236 2.25355 2.25558 2.25921 Alpha virt. eigenvalues -- 2.26086 2.26244 2.26463 2.26987 2.27067 Alpha virt. eigenvalues -- 2.27161 2.27212 2.27353 2.27664 2.27696 Alpha virt. eigenvalues -- 2.28092 2.28237 2.28320 2.28575 2.28715 Alpha virt. eigenvalues -- 2.28846 2.29012 2.29200 2.29397 2.29634 Alpha virt. eigenvalues -- 2.29794 2.30039 2.30348 2.30642 2.30678 Alpha virt. eigenvalues -- 2.30961 2.31261 2.31404 2.31667 2.31811 Alpha virt. eigenvalues -- 2.31927 2.32252 2.32289 2.32577 2.33276 Alpha virt. eigenvalues -- 2.33430 2.33778 2.34066 2.34161 2.34311 Alpha virt. eigenvalues -- 2.35019 2.35285 2.35350 2.35564 2.35656 Alpha virt. eigenvalues -- 2.35986 2.36258 2.36361 2.36862 2.37163 Alpha virt. eigenvalues -- 2.37465 2.37754 2.37883 2.37992 2.38118 Alpha virt. eigenvalues -- 2.38326 2.38506 2.38812 2.38998 2.39391 Alpha virt. eigenvalues -- 2.39808 2.39842 2.39938 2.40053 2.40202 Alpha virt. eigenvalues -- 2.40410 2.40685 2.40945 2.41438 2.41858 Alpha virt. eigenvalues -- 2.41953 2.42267 2.42979 2.43234 2.43689 Alpha virt. eigenvalues -- 2.43854 2.44316 2.44609 2.45105 2.45400 Alpha virt. eigenvalues -- 2.45929 2.46046 2.46307 2.46713 2.47423 Alpha virt. eigenvalues -- 2.47660 2.47913 2.48426 2.48884 2.48958 Alpha virt. eigenvalues -- 2.49210 2.49330 2.49884 2.50327 2.50469 Alpha virt. eigenvalues -- 2.50739 2.51241 2.51405 2.51493 2.51780 Alpha virt. eigenvalues -- 2.52266 2.52413 2.53027 2.53152 2.53387 Alpha virt. eigenvalues -- 2.53522 2.53778 2.54177 2.54452 2.54804 Alpha virt. eigenvalues -- 2.55202 2.55339 2.55808 2.56110 2.56439 Alpha virt. eigenvalues -- 2.56708 2.57068 2.57174 2.57756 2.58054 Alpha virt. eigenvalues -- 2.58520 2.58618 2.59231 2.59495 2.59706 Alpha virt. eigenvalues -- 2.60122 2.60467 2.61170 2.61416 2.61670 Alpha virt. eigenvalues -- 2.62027 2.62299 2.62489 2.62546 2.62832 Alpha virt. eigenvalues -- 2.63144 2.63543 2.64061 2.64295 2.65402 Alpha virt. eigenvalues -- 2.65609 2.66406 2.66916 2.67221 2.67881 Alpha virt. eigenvalues -- 2.68068 2.68404 2.68565 2.69082 2.69250 Alpha virt. eigenvalues -- 2.69764 2.70047 2.70174 2.70605 2.70928 Alpha virt. eigenvalues -- 2.71202 2.71389 2.71686 2.72263 2.72378 Alpha virt. eigenvalues -- 2.72612 2.73088 2.73406 2.73697 2.74338 Alpha virt. eigenvalues -- 2.74771 2.75378 2.76149 2.76500 2.76535 Alpha virt. eigenvalues -- 2.76886 2.77295 2.77802 2.78469 2.78547 Alpha virt. eigenvalues -- 2.78759 2.79239 2.79695 2.80118 2.80511 Alpha virt. eigenvalues -- 2.80692 2.81071 2.81315 2.81780 2.81963 Alpha virt. eigenvalues -- 2.82304 2.82799 2.82950 2.83490 2.83825 Alpha virt. eigenvalues -- 2.83905 2.84257 2.84617 2.85332 2.85661 Alpha virt. eigenvalues -- 2.86201 2.86426 2.86554 2.86933 2.87137 Alpha virt. eigenvalues -- 2.87271 2.87604 2.87986 2.88284 2.88695 Alpha virt. eigenvalues -- 2.88863 2.89246 2.89348 2.89636 2.90007 Alpha virt. eigenvalues -- 2.90875 2.91107 2.91174 2.91570 2.91932 Alpha virt. eigenvalues -- 2.92394 2.92627 2.92893 2.93111 2.93560 Alpha virt. eigenvalues -- 2.94052 2.94337 2.94566 2.94689 2.95041 Alpha virt. eigenvalues -- 2.95493 2.95701 2.96089 2.96566 2.97022 Alpha virt. eigenvalues -- 2.97585 2.98258 2.98541 2.99295 2.99394 Alpha virt. eigenvalues -- 2.99704 3.00103 3.00794 3.01105 3.01579 Alpha virt. eigenvalues -- 3.01865 3.02136 3.02357 3.02692 3.02987 Alpha virt. eigenvalues -- 3.03362 3.03778 3.04173 3.04412 3.04729 Alpha virt. eigenvalues -- 3.05158 3.05511 3.05676 3.05896 3.06082 Alpha virt. eigenvalues -- 3.06410 3.06747 3.06884 3.07346 3.07560 Alpha virt. eigenvalues -- 3.07960 3.08213 3.08376 3.08584 3.08848 Alpha virt. eigenvalues -- 3.08937 3.09206 3.09305 3.09834 3.09871 Alpha virt. eigenvalues -- 3.10124 3.10234 3.10564 3.10620 3.10866 Alpha virt. eigenvalues -- 3.10975 3.11195 3.11382 3.11573 3.11635 Alpha virt. eigenvalues -- 3.11826 3.12162 3.12474 3.12672 3.12803 Alpha virt. eigenvalues -- 3.13119 3.13349 3.13471 3.13736 3.13782 Alpha virt. eigenvalues -- 3.14191 3.14439 3.14771 3.15023 3.15267 Alpha virt. eigenvalues -- 3.15461 3.16048 3.16184 3.16344 3.16560 Alpha virt. eigenvalues -- 3.16666 3.16816 3.16997 3.17500 3.17704 Alpha virt. eigenvalues -- 3.17970 3.18086 3.18146 3.18351 3.18683 Alpha virt. eigenvalues -- 3.19324 3.19452 3.19657 3.19758 3.19954 Alpha virt. eigenvalues -- 3.20309 3.20381 3.20867 3.20974 3.20998 Alpha virt. eigenvalues -- 3.21510 3.21755 3.22085 3.22155 3.22410 Alpha virt. eigenvalues -- 3.22526 3.22829 3.23206 3.23356 3.23807 Alpha virt. eigenvalues -- 3.24021 3.24064 3.24368 3.24387 3.24766 Alpha virt. eigenvalues -- 3.24897 3.25084 3.25310 3.25705 3.25847 Alpha virt. eigenvalues -- 3.26158 3.26299 3.26837 3.27022 3.27249 Alpha virt. eigenvalues -- 3.27594 3.27734 3.28124 3.28562 3.28792 Alpha virt. eigenvalues -- 3.29028 3.29220 3.29347 3.29467 3.29686 Alpha virt. eigenvalues -- 3.29858 3.29996 3.30296 3.30678 3.30723 Alpha virt. eigenvalues -- 3.30779 3.30939 3.31104 3.31339 3.31606 Alpha virt. eigenvalues -- 3.31884 3.32233 3.32388 3.32604 3.32716 Alpha virt. eigenvalues -- 3.32984 3.33616 3.33740 3.33947 3.34318 Alpha virt. eigenvalues -- 3.34583 3.34637 3.35041 3.35207 3.35414 Alpha virt. eigenvalues -- 3.35821 3.36195 3.36252 3.36440 3.36554 Alpha virt. eigenvalues -- 3.36687 3.37019 3.37183 3.37442 3.37556 Alpha virt. eigenvalues -- 3.37960 3.38014 3.38339 3.38361 3.38575 Alpha virt. eigenvalues -- 3.38699 3.38931 3.39193 3.39382 3.39594 Alpha virt. eigenvalues -- 3.39845 3.40051 3.40249 3.40334 3.40604 Alpha virt. eigenvalues -- 3.40639 3.40713 3.41193 3.41257 3.41498 Alpha virt. eigenvalues -- 3.41635 3.41811 3.41906 3.42037 3.42320 Alpha virt. eigenvalues -- 3.42398 3.42559 3.42803 3.42935 3.43149 Alpha virt. eigenvalues -- 3.43273 3.43372 3.43652 3.43972 3.44047 Alpha virt. eigenvalues -- 3.44079 3.44160 3.44413 3.44660 3.44789 Alpha virt. eigenvalues -- 3.44968 3.45058 3.45242 3.45463 3.45883 Alpha virt. eigenvalues -- 3.45948 3.46166 3.46209 3.46513 3.46737 Alpha virt. eigenvalues -- 3.46789 3.46937 3.47245 3.47420 3.47619 Alpha virt. eigenvalues -- 3.48025 3.48082 3.48120 3.48324 3.48430 Alpha virt. eigenvalues -- 3.48555 3.48958 3.49111 3.49290 3.49547 Alpha virt. eigenvalues -- 3.49666 3.49832 3.50236 3.50561 3.50723 Alpha virt. eigenvalues -- 3.51069 3.51304 3.51635 3.51824 3.52056 Alpha virt. eigenvalues -- 3.52376 3.52564 3.52844 3.53031 3.53285 Alpha virt. eigenvalues -- 3.53558 3.53746 3.54002 3.54079 3.54433 Alpha virt. eigenvalues -- 3.54814 3.55116 3.55450 3.55618 3.55946 Alpha virt. eigenvalues -- 3.56220 3.56251 3.56730 3.57068 3.57146 Alpha virt. eigenvalues -- 3.57207 3.57845 3.58035 3.58140 3.58453 Alpha virt. eigenvalues -- 3.58491 3.58791 3.58909 3.59038 3.59206 Alpha virt. eigenvalues -- 3.59326 3.59548 3.59902 3.60006 3.60226 Alpha virt. eigenvalues -- 3.60446 3.60623 3.60817 3.60889 3.61320 Alpha virt. eigenvalues -- 3.61507 3.61825 3.62038 3.62339 3.62471 Alpha virt. eigenvalues -- 3.62728 3.62813 3.63114 3.63518 3.63782 Alpha virt. eigenvalues -- 3.63835 3.64146 3.64475 3.64618 3.64758 Alpha virt. eigenvalues -- 3.65302 3.65650 3.65858 3.66130 3.66253 Alpha virt. eigenvalues -- 3.66799 3.66986 3.67179 3.67365 3.67645 Alpha virt. eigenvalues -- 3.68110 3.68242 3.68822 3.68934 3.69268 Alpha virt. eigenvalues -- 3.69337 3.69721 3.69907 3.70091 3.70318 Alpha virt. eigenvalues -- 3.70605 3.71239 3.71303 3.71725 3.71888 Alpha virt. eigenvalues -- 3.72247 3.72441 3.72515 3.72869 3.73021 Alpha virt. eigenvalues -- 3.73352 3.73766 3.73829 3.74093 3.74118 Alpha virt. eigenvalues -- 3.74521 3.74822 3.74996 3.75116 3.75352 Alpha virt. eigenvalues -- 3.75486 3.75886 3.75993 3.76369 3.76522 Alpha virt. eigenvalues -- 3.76579 3.76924 3.77202 3.77664 3.78044 Alpha virt. eigenvalues -- 3.78160 3.78371 3.78419 3.78662 3.78831 Alpha virt. eigenvalues -- 3.79298 3.79419 3.79597 3.79891 3.80146 Alpha virt. eigenvalues -- 3.80816 3.81061 3.81124 3.81561 3.81828 Alpha virt. eigenvalues -- 3.82280 3.82759 3.82953 3.83134 3.83521 Alpha virt. eigenvalues -- 3.83924 3.84250 3.84647 3.85606 3.85836 Alpha virt. eigenvalues -- 3.86281 3.86442 3.86926 3.87123 3.87237 Alpha virt. eigenvalues -- 3.87507 3.87684 3.87787 3.88161 3.88655 Alpha virt. eigenvalues -- 3.88717 3.88964 3.89103 3.89571 3.90156 Alpha virt. eigenvalues -- 3.90339 3.90424 3.91085 3.91285 3.92081 Alpha virt. eigenvalues -- 3.92368 3.92988 3.93540 3.93764 3.93916 Alpha virt. eigenvalues -- 3.94618 3.95136 3.96258 3.97714 3.98025 Alpha virt. eigenvalues -- 3.98510 3.98750 3.99165 3.99689 3.99988 Alpha virt. eigenvalues -- 4.01018 4.02050 4.02349 4.02623 4.02775 Alpha virt. eigenvalues -- 4.03063 4.03179 4.03236 4.03476 4.03961 Alpha virt. eigenvalues -- 4.04015 4.04375 4.04531 4.05116 4.05443 Alpha virt. eigenvalues -- 4.05718 4.06035 4.06830 4.07555 4.07704 Alpha virt. eigenvalues -- 4.08018 4.08405 4.08641 4.08775 4.10185 Alpha virt. eigenvalues -- 4.10216 4.10424 4.10762 4.10924 4.11034 Alpha virt. eigenvalues -- 4.11247 4.11505 4.12236 4.12329 4.12471 Alpha virt. eigenvalues -- 4.12665 4.12897 4.13099 4.13232 4.13461 Alpha virt. eigenvalues -- 4.13833 4.13941 4.14208 4.14365 4.14667 Alpha virt. eigenvalues -- 4.14695 4.15116 4.15180 4.15539 4.15568 Alpha virt. eigenvalues -- 4.15917 4.16477 4.16753 4.16895 4.17257 Alpha virt. eigenvalues -- 4.17398 4.17824 4.18185 4.18475 4.18734 Alpha virt. eigenvalues -- 4.18914 4.19314 4.19865 4.20249 4.20532 Alpha virt. eigenvalues -- 4.20971 4.21231 4.21432 4.21950 4.22741 Alpha virt. eigenvalues -- 4.22908 4.23037 4.23482 4.24116 4.24183 Alpha virt. eigenvalues -- 4.24527 4.25153 4.25560 4.25729 4.26137 Alpha virt. eigenvalues -- 4.26759 4.28514 4.28920 4.29409 4.30013 Alpha virt. eigenvalues -- 4.30170 4.30302 4.30549 4.31075 4.31193 Alpha virt. eigenvalues -- 4.32606 4.32900 4.33453 4.33902 4.34728 Alpha virt. eigenvalues -- 4.35474 4.43198 4.43703 4.44219 4.45216 Alpha virt. eigenvalues -- 4.45571 4.45796 4.46018 4.46558 4.52107 Alpha virt. eigenvalues -- 4.52469 4.52488 4.52641 4.52975 4.53128 Alpha virt. eigenvalues -- 4.53332 4.54167 4.61559 4.62396 4.62434 Alpha virt. eigenvalues -- 4.63091 4.63140 4.63932 4.64057 4.64246 Alpha virt. eigenvalues -- 4.77260 4.77752 4.77866 4.78080 4.78553 Alpha virt. eigenvalues -- 4.78703 4.78941 4.79112 4.79271 4.79830 Alpha virt. eigenvalues -- 4.80002 4.80489 4.80870 4.81242 4.81572 Alpha virt. eigenvalues -- 4.81719 5.17317 5.17759 5.18106 5.18316 Alpha virt. eigenvalues -- 5.18431 5.18759 5.18825 5.19181 5.67529 Alpha virt. eigenvalues -- 5.82389 7.37745 7.39279 7.39733 7.42750 Alpha virt. eigenvalues -- 11.38059 11.43698 11.47060 11.48923 11.55367 Alpha virt. eigenvalues -- 11.57783 13.96154 13.98087 13.99214 14.01175 Alpha virt. eigenvalues -- 14.14098 14.15417 14.16787 14.21661 14.28043 Alpha virt. eigenvalues -- 14.29607 14.30967 14.32634 23.43284 23.43720 Alpha virt. eigenvalues -- 23.44631 23.44888 23.45770 23.46807 23.48429 Alpha virt. eigenvalues -- 23.49291 23.76422 23.76592 23.76926 23.77273 Alpha virt. eigenvalues -- 23.77442 23.77821 23.78018 23.78148 23.78431 Alpha virt. eigenvalues -- 23.78504 23.78655 23.78925 23.79141 23.79403 Alpha virt. eigenvalues -- 23.79776 23.80588 23.84698 23.85123 23.85313 Alpha virt. eigenvalues -- 23.85565 23.85671 23.85916 23.86270 23.86735 Alpha virt. eigenvalues -- 23.94001 23.94646 23.94745 23.95141 23.95614 Alpha virt. eigenvalues -- 23.95880 23.96223 23.96721 23.98956 23.99708 Alpha virt. eigenvalues -- 24.00021 24.00467 24.01316 24.01744 24.01867 Alpha virt. eigenvalues -- 24.02086 24.02174 24.02286 24.02601 24.02668 Alpha virt. eigenvalues -- 24.02768 24.03243 24.03520 24.03862 24.04046 Alpha virt. eigenvalues -- 24.04171 24.04438 24.04618 24.04733 24.04955 Alpha virt. eigenvalues -- 24.05890 24.06065 24.12083 24.12772 24.13275 Alpha virt. eigenvalues -- 24.13833 24.13995 24.14185 24.14755 24.15112 Alpha virt. eigenvalues -- 140.82561 141.01425 163.26223 163.28634 163.28831 Alpha virt. eigenvalues -- 163.32456 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.023864 2 P 0.020283 3 Si 0.211561 4 C -0.254658 5 C 0.159654 6 C -0.227810 7 H 0.021760 8 C 0.160561 9 C -0.208239 10 H 0.020195 11 C 0.165921 12 C -0.283921 13 H 0.119800 14 H 0.067310 15 H 0.109091 16 C -0.249365 17 H 0.092047 18 H 0.089870 19 H 0.090799 20 C -0.329692 21 H 0.139928 22 H 0.071021 23 H 0.127042 24 C -0.224159 25 C 0.129246 26 C -0.207326 27 H 0.019012 28 C 0.176420 29 C -0.213542 30 H 0.020708 31 C 0.167702 32 C -0.263384 33 H 0.122317 34 H 0.067585 35 H 0.111015 36 C -0.251209 37 H 0.095598 38 H 0.090914 39 H 0.087435 40 C -0.246634 41 H 0.114067 42 H 0.073797 43 H 0.111302 44 C -0.237887 45 C 0.079227 46 C -0.167626 47 H 0.024470 48 C 0.139901 49 C -0.175848 50 H 0.024898 51 C 0.138654 52 C -0.287696 53 H 0.107459 54 H 0.080296 55 H 0.130896 56 C -0.252518 57 H 0.097270 58 H 0.092091 59 H 0.086257 60 C -0.283797 61 H 0.115530 62 H 0.064963 63 H 0.119131 64 C -0.212844 65 C 0.089755 66 C -0.192512 67 H 0.014770 68 C 0.197542 69 C -0.189919 70 H 0.018374 71 C 0.108198 72 C -0.272205 73 H 0.141722 74 H 0.061644 75 H 0.110335 76 C -0.259255 77 H 0.094525 78 H 0.086766 79 H 0.097071 80 C -0.273851 81 H 0.118713 82 H 0.067162 83 H 0.127366 84 P -0.066614 85 P 0.079500 86 Si 0.281126 87 C -0.231660 88 C 0.134085 89 C -0.192110 90 H 0.023321 91 C 0.142800 92 C -0.180607 93 H 0.018490 94 C 0.157580 95 C -0.276958 96 H 0.118647 97 H 0.069071 98 H 0.111034 99 C -0.251919 100 H 0.093656 101 H 0.093703 102 H 0.083021 103 C -0.289108 104 H 0.151376 105 H 0.072520 106 H 0.094830 107 C -0.239478 108 C 0.135869 109 C -0.192796 110 H 0.023366 111 C 0.152016 112 C -0.148716 113 H 0.025659 114 C 0.117833 115 C -0.262214 116 H 0.137892 117 H 0.068903 118 H 0.106973 119 C -0.250372 120 H 0.090640 121 H 0.087076 122 H 0.085597 123 C -0.246584 124 H 0.112730 125 H 0.074485 126 H 0.101258 127 C -0.230214 128 C 0.118147 129 C -0.177075 130 H 0.024399 131 C 0.158744 132 C -0.198290 133 H 0.030431 134 C 0.126567 135 C -0.291464 136 H 0.099145 137 H 0.105109 138 H 0.094532 139 C -0.255000 140 H 0.096051 141 H 0.094301 142 H 0.086612 143 C -0.286845 144 H 0.114194 145 H 0.065743 146 H 0.114562 147 C -0.195816 148 C 0.092482 149 C -0.179743 150 H 0.023058 151 C 0.163239 152 C -0.195620 153 H 0.022244 154 C 0.114910 155 C -0.280262 156 H 0.134523 157 H 0.071852 158 H 0.114260 159 C -0.261352 160 H 0.084135 161 H 0.075417 162 H 0.146039 163 C -0.276895 164 H 0.110263 165 H 0.067823 166 H 0.116960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.023864 2 P 0.020283 3 Si 0.211561 4 C -0.254658 5 C 0.159654 6 C -0.206050 8 C 0.160561 9 C -0.188043 11 C 0.165921 12 C 0.012280 16 C 0.023351 20 C 0.008300 24 C -0.224159 25 C 0.129246 26 C -0.188314 28 C 0.176420 29 C -0.192834 31 C 0.167702 32 C 0.037532 36 C 0.022737 40 C 0.052532 44 C -0.237887 45 C 0.079227 46 C -0.143156 48 C 0.139901 49 C -0.150950 51 C 0.138654 52 C 0.030955 56 C 0.023099 60 C 0.015827 64 C -0.212844 65 C 0.089755 66 C -0.177742 68 C 0.197542 69 C -0.171545 71 C 0.108198 72 C 0.041495 76 C 0.019108 80 C 0.039390 84 P -0.066614 85 P 0.079500 86 Si 0.281126 87 C -0.231660 88 C 0.134085 89 C -0.168789 91 C 0.142800 92 C -0.162117 94 C 0.157580 95 C 0.021794 99 C 0.018462 103 C 0.029618 107 C -0.239478 108 C 0.135869 109 C -0.169430 111 C 0.152016 112 C -0.123058 114 C 0.117833 115 C 0.051555 119 C 0.012941 123 C 0.041888 127 C -0.230214 128 C 0.118147 129 C -0.152676 131 C 0.158744 132 C -0.167859 134 C 0.126567 135 C 0.007323 139 C 0.021964 143 C 0.007654 147 C -0.195816 148 C 0.092482 149 C -0.156686 151 C 0.163239 152 C -0.173377 154 C 0.114910 155 C 0.040374 159 C 0.044239 163 C 0.018151 Mulliken charges condensed to fragments: 1 -0.053088 2 0.053088 Electronic spatial extent (au): = 63772.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3503 Y= -0.2317 Z= 0.5010 Tot= 1.4588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -489.4219 YY= -501.0801 ZZ= -492.0231 XY= -0.4323 XZ= -8.1040 YZ= 5.8965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7531 YY= -6.9051 ZZ= 2.1520 XY= -0.4323 XZ= -8.1040 YZ= 5.8965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7539 YYY= 43.9555 ZZZ= -5.5758 XYY= -28.3705 XXY= -52.8593 XXZ= -15.0278 XZZ= 12.8405 YZZ= 11.9281 YYZ= 26.8293 XYZ= -7.8918 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40172.2414 YYYY= -32337.5764 ZZZZ= -15399.3677 XXXY= 300.8049 XXXZ= -266.0557 YYYX= -284.6363 YYYZ= 64.1727 ZZZX= -175.3127 ZZZY= 133.4785 XXYY= -11419.9049 XXZZ= -9223.0344 YYZZ= -7871.1806 XXYZ= -19.8272 YYXZ= 16.1106 ZZXY= 97.1783 N-N= 1.702290740812D+04 E-N=-4.516770341575D+04 KE= 4.725176939431D+03 Leave Link 601 at Fri Jun 17 11:40:52 2016, MaxMem= 2147483648 cpu: 18.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= -1 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 8575252 CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 31090528 Counterpoise: doing DCBS calculation for fragment 1 NewBq=T Leave Link 122 at Fri Jun 17 11:40:53 2016, MaxMem= 2147483648 cpu: 11.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5172.2983076171 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1861359127 Hartrees. Nuclear repulsion after empirical dispersion term = 5172.1121717043 Hartrees. No density basis found on file 718. Leave Link 301 at Fri Jun 17 11:40:53 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1892 1909 1920 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Fri Jun 17 11:41:21 2016, MaxMem= 2147483648 cpu: 220.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 17 11:41:22 2016, MaxMem= 2147483648 cpu: 8.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.55253269879 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 17 11:42:24 2016, MaxMem= 2147483648 cpu: 492.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.68190864319 DIIS: error= 1.23D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.68190864319 IErMin= 1 ErrMin= 1.23D-02 ErrMax= 1.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00 IDIUse=3 WtCom= 8.77D-01 WtEn= 1.23D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.026 Goal= None Shift= 0.000 GapD= 0.026 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=1.47D-03 MaxDP=3.32D-01 OVMax= 4.47D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.66D-04 CP: 9.87D-01 E= -2368.98437647430 Delta-E= -0.302467831113 Rises=F Damp=T DIIS: error= 5.33D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.98437647430 IErMin= 2 ErrMin= 5.33D-03 ErrMax= 5.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-01 BMatP= 1.12D+00 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.33D-02 Coeff-Com: -0.338D+00 0.134D+01 Coeff-En: 0.213D+00 0.787D+00 Coeff: -0.308D+00 0.131D+01 Gap= -0.053 Goal= None Shift= 0.000 RMSDP=9.92D-04 MaxDP=3.65D-01 DE=-3.02D-01 OVMax= 9.50D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.66D-04 CP: 9.22D-01 6.16D-01 E= -2364.64601933858 Delta-E= 4.338357135723 Rises=F Damp=F DIIS: error= 1.93D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.98437647430 IErMin= 2 ErrMin= 5.33D-03 ErrMax= 1.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D+00 BMatP= 2.29D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.309D-01 0.871D+00 0.976D-01 Coeff: 0.309D-01 0.871D+00 0.976D-01 Gap= -0.021 Goal= None Shift= 0.000 RMSDP=9.48D-04 MaxDP=3.73D-01 DE= 4.34D+00 OVMax= 8.20D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 4.37D-04 CP: 9.65D-01 1.27D+00 1.73D-01 E= -2369.65420986029 Delta-E= -5.008190521715 Rises=F Damp=F DIIS: error= 5.77D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.65420986029 IErMin= 2 ErrMin= 5.33D-03 ErrMax= 5.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.29D-01 IDIUse=3 WtCom= 9.42D-01 WtEn= 5.77D-02 Coeff-Com: 0.126D+00 0.274D+00 0.334D-01 0.567D+00 Coeff-En: 0.141D+00 0.000D+00 0.000D+00 0.859D+00 Coeff: 0.127D+00 0.258D+00 0.314D-01 0.583D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=3.33D-04 MaxDP=7.99D-02 DE=-5.01D+00 OVMax= 3.35D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 2.78D-04 CP: 9.72D-01 9.72D-01 1.52D-01 6.67D-01 E= -2369.79638541723 Delta-E= -0.142175556936 Rises=F Damp=F DIIS: error= 3.03D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.79638541723 IErMin= 5 ErrMin= 3.03D-03 ErrMax= 3.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-02 BMatP= 2.09D-01 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.199D+00-0.705D-01-0.122D-01 0.476D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.262D+00 0.738D+00 Coeff: 0.193D+00-0.683D-01-0.118D-01 0.469D+00 0.418D+00 Gap= 0.005 Goal= None Shift= 0.000 RMSDP=2.42D-04 MaxDP=6.98D-02 DE=-1.42D-01 OVMax= 2.18D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 1.29D-04 CP: 9.75D-01 9.67D-01 1.37D-01 8.22D-01 3.10D-01 E= -2369.86402723486 Delta-E= -0.067641817629 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.86402723486 IErMin= 6 ErrMin= 1.81D-03 ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-02 BMatP= 6.27D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02 Coeff-Com: 0.108D+00-0.801D-01-0.479D-02 0.243D+00 0.331D+00 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.251D+00 0.749D+00 Coeff: 0.106D+00-0.787D-01-0.470D-02 0.238D+00 0.330D+00 0.410D+00 Gap= 0.016 Goal= None Shift= 0.000 RMSDP=1.31D-04 MaxDP=3.45D-02 DE=-6.76D-02 OVMax= 2.01D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 8.31D-05 CP: 9.76D-01 9.45D-01 1.37D-01 7.70D-01 4.68D-01 CP: 3.13D-01 E= -2369.88191458652 Delta-E= -0.017887351662 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88191458652 IErMin= 7 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 1.64D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.271D-01-0.238D-01 0.405D-02 0.775D-01 0.167D+00 0.314D+00 Coeff-Com: 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.185D+00 Coeff-En: 0.815D+00 Coeff: 0.269D-01-0.235D-01 0.401D-02 0.767D-01 0.166D+00 0.313D+00 Coeff: 0.437D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=7.85D-05 MaxDP=2.15D-02 DE=-1.79D-02 OVMax= 1.34D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 3.27D-05 CP: 9.74D-01 9.66D-01 1.42D-01 8.01D-01 4.66D-01 CP: 6.01D-01 2.96D-01 E= -2369.88558487908 Delta-E= -0.003670292563 Rises=F Damp=F DIIS: error= 5.30D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88558487908 IErMin= 8 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-04 BMatP= 3.19D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.121D-01-0.166D-01 0.351D-02 0.259D-01 0.718D-01 0.150D+00 Coeff-Com: 0.308D+00 0.445D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.200D+00 0.800D+00 Coeff: 0.121D-01-0.165D-01 0.349D-02 0.257D-01 0.715D-01 0.150D+00 Coeff: 0.307D+00 0.447D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=1.11D-02 DE=-3.67D-03 OVMax= 6.79D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 1.46D-05 CP: 9.75D-01 9.60D-01 1.41D-01 7.84D-01 4.97D-01 CP: 4.76D-01 6.03D-01 5.18D-01 E= -2369.88632617708 Delta-E= -0.000741297995 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88632617708 IErMin= 9 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 5.76D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: 0.740D-02-0.119D-01 0.143D-02 0.504D-02 0.137D-01 0.283D-01 Coeff-Com: 0.109D+00 0.344D+00 0.503D+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 0.192D+00 0.808D+00 Coeff: 0.738D-02-0.118D-01 0.143D-02 0.503D-02 0.136D-01 0.282D-01 Coeff: 0.109D+00 0.344D+00 0.504D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=4.16D-03 DE=-7.41D-04 OVMax= 2.09D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 7.27D-06 CP: 9.75D-01 9.59D-01 1.42D-01 7.90D-01 4.87D-01 CP: 5.27D-01 5.31D-01 7.16D-01 8.62D-01 E= -2369.88646987010 Delta-E= -0.000143693022 Rises=F Damp=F DIIS: error= 9.19D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88646987010 IErMin=10 ErrMin= 9.19D-05 ErrMax= 9.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-05 BMatP= 1.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-02-0.937D-02 0.250D-03 0.184D-02-0.214D-02-0.753D-02 Coeff-Com: 0.251D-01 0.175D+00 0.361D+00 0.449D+00 Coeff: 0.621D-02-0.937D-02 0.250D-03 0.184D-02-0.214D-02-0.753D-02 Coeff: 0.251D-01 0.175D+00 0.361D+00 0.449D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=7.72D-04 DE=-1.44D-04 OVMax= 3.66D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 11 Pass 1 IDiag 1: E= -2369.88543737448 Delta-E= 0.001032495619 Rises=F Damp=F DIIS: error= 4.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88543737448 IErMin= 1 ErrMin= 4.14D-04 ErrMax= 4.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-04 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.32D-06 MaxDP=7.72D-04 DE= 1.03D-03 OVMax= 8.38D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 3.07D-04 CP: 9.85D-01 E= -2369.88568738276 Delta-E= -0.000250008276 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88568738276 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 1.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-05 BMatP= 3.17D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.135D+00 0.865D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.135D+00 0.865D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.88D-05 MaxDP=5.16D-03 DE=-2.50D-04 OVMax= 3.18D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 9.85D-01 1.00D+00 E= -2369.88531285999 Delta-E= 0.000374522767 Rises=F Damp=F DIIS: error= 3.44D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88568738276 IErMin= 2 ErrMin= 1.23D-04 ErrMax= 3.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 3.89D-05 IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01 Coeff-Com: 0.499D-02 0.731D+00 0.264D+00 Coeff-En: 0.000D+00 0.809D+00 0.191D+00 Coeff: 0.175D-02 0.782D+00 0.217D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.71D-03 DE= 3.75D-04 OVMax= 2.50D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 9.85D-01 1.00D+00 2.80D-01 E= -2369.88572354033 Delta-E= -0.000410680337 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88572354033 IErMin= 4 ErrMin= 7.07D-05 ErrMax= 7.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-05 BMatP= 3.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03 0.535D+00 0.128D+00 0.337D+00 Coeff: 0.189D-03 0.535D+00 0.128D+00 0.337D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=4.84D-04 DE=-4.11D-04 OVMax= 1.55D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 8.30D-07 CP: 9.85D-01 1.00D+00 2.55D-01 2.95D-01 E= -2369.88574169138 Delta-E= -0.000018151048 Rises=F Damp=F DIIS: error= 9.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88574169138 IErMin= 5 ErrMin= 9.48D-06 ErrMax= 9.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-07 BMatP= 1.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03 0.341D+00 0.746D-01 0.248D+00 0.337D+00 Coeff: -0.280D-03 0.341D+00 0.746D-01 0.248D+00 0.337D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=7.51D-07 MaxDP=2.17D-04 DE=-1.82D-05 OVMax= 1.28D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 2.48D-07 CP: 9.85D-01 1.00D+00 2.25D-01 4.15D-01 6.46D-01 E= -2369.88574218687 Delta-E= -0.000000495495 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88574218687 IErMin= 6 ErrMin= 4.17D-06 ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 3.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-03 0.173D+00 0.367D-01 0.131D+00 0.249D+00 0.410D+00 Coeff: -0.209D-03 0.173D+00 0.367D-01 0.131D+00 0.249D+00 0.410D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=2.52D-05 DE=-4.95D-07 OVMax= 1.84D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 9.85D-01 1.00D+00 2.29D-01 3.96D-01 6.55D-01 CP: 8.68D-01 E= -2369.88574222877 Delta-E= -0.000000041897 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88574222877 IErMin= 7 ErrMin= 1.36D-06 ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-09 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-04 0.588D-01 0.126D-01 0.451D-01 0.109D+00 0.277D+00 Coeff-Com: 0.498D+00 Coeff: -0.935D-04 0.588D-01 0.126D-01 0.451D-01 0.109D+00 0.277D+00 Coeff: 0.498D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=5.42D-08 MaxDP=1.34D-05 DE=-4.19D-08 OVMax= 6.63D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.56D-08 CP: 9.85D-01 1.00D+00 2.31D-01 3.89D-01 6.69D-01 CP: 9.08D-01 8.01D-01 E= -2369.88574223223 Delta-E= -0.000000003467 Rises=F Damp=F DIIS: error= 7.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88574223223 IErMin= 8 ErrMin= 7.19D-07 ErrMax= 7.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 4.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-04 0.147D-01 0.310D-02 0.118D-01 0.378D-01 0.137D+00 Coeff-Com: 0.382D+00 0.413D+00 Coeff: -0.341D-04 0.147D-01 0.310D-02 0.118D-01 0.378D-01 0.137D+00 Coeff: 0.382D+00 0.413D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.34D-08 MaxDP=5.27D-06 DE=-3.47D-09 OVMax= 3.05D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.33D-08 CP: 9.85D-01 1.00D+00 2.30D-01 3.92D-01 6.71D-01 CP: 9.10D-01 8.39D-01 6.56D-01 E= -2369.88574223315 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 1.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88574223315 IErMin= 9 ErrMin= 1.71D-07 ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-04 0.286D-02 0.489D-03 0.286D-02 0.131D-01 0.648D-01 Coeff-Com: 0.211D+00 0.290D+00 0.414D+00 Coeff: -0.123D-04 0.286D-02 0.489D-03 0.286D-02 0.131D-01 0.648D-01 Coeff: 0.211D+00 0.290D+00 0.414D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=8.90D-09 MaxDP=2.70D-06 DE=-9.19D-10 OVMax= 1.01D-05 Cycle 20 Pass 1 IDiag 1: RMSU= 6.78D-09 CP: 9.85D-01 1.00D+00 2.30D-01 3.92D-01 6.71D-01 CP: 9.16D-01 8.47D-01 6.82D-01 6.47D-01 E= -2369.88574223373 Delta-E= -0.000000000575 Rises=F Damp=F DIIS: error= 6.30D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88574223373 IErMin=10 ErrMin= 6.30D-08 ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 1.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-05 0.154D-03-0.812D-04 0.618D-03 0.375D-02 0.257D-01 Coeff-Com: 0.894D-01 0.137D+00 0.296D+00 0.447D+00 Coeff: -0.414D-05 0.154D-03-0.812D-04 0.618D-03 0.375D-02 0.257D-01 Coeff: 0.894D-01 0.137D+00 0.296D+00 0.447D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=4.54D-09 MaxDP=1.58D-06 DE=-5.75D-10 OVMax= 5.41D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 1.71D-09 CP: 9.85D-01 1.00D+00 2.30D-01 3.93D-01 6.72D-01 CP: 9.15D-01 8.44D-01 6.73D-01 6.96D-01 5.37D-01 E= -2369.88574223341 Delta-E= 0.000000000318 Rises=F Damp=F DIIS: error= 4.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -2369.88574223373 IErMin=11 ErrMin= 4.10D-08 ErrMax= 4.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 2.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-05-0.448D-03-0.174D-03-0.132D-04 0.875D-03 0.105D-01 Coeff-Com: 0.379D-01 0.623D-01 0.166D+00 0.339D+00 0.385D+00 Coeff: -0.121D-05-0.448D-03-0.174D-03-0.132D-04 0.875D-03 0.105D-01 Coeff: 0.379D-01 0.623D-01 0.166D+00 0.339D+00 0.385D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.22D-09 MaxDP=3.04D-07 DE= 3.18D-10 OVMax= 1.27D-06 SCF Done: E(RB97D) = -2369.88574223 A.U. after 21 cycles NFock= 21 Conv=0.12D-08 -V/T= 2.0031 KE= 2.362462373008D+03 PE=-1.590351397308D+04 EE= 5.999053686139D+03 Leave Link 502 at Fri Jun 17 12:30:39 2016, MaxMem= 2147483648 cpu: 23064.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25122 -76.23735 -65.38461 -9.91320 -9.91281 Alpha occ. eigenvalues -- -9.91240 -9.91200 -9.91111 -9.91089 -9.91033 Alpha occ. eigenvalues -- -9.91010 -9.90770 -9.90747 -9.90719 -9.90697 Alpha occ. eigenvalues -- -9.90621 -9.90535 -9.90504 -9.90180 -9.90159 Alpha occ. eigenvalues -- -9.89833 -9.89816 -9.89801 -9.89359 -9.89354 Alpha occ. eigenvalues -- -9.89222 -9.89206 -9.89200 -9.89131 -9.89121 Alpha occ. eigenvalues -- -9.89065 -9.89058 -9.88953 -9.88673 -9.88548 Alpha occ. eigenvalues -- -9.88531 -9.88396 -9.88336 -9.87925 -6.32545 Alpha occ. eigenvalues -- -6.31264 -5.08968 -4.54985 -4.54877 -4.54496 Alpha occ. eigenvalues -- -4.53744 -4.53605 -4.53131 -3.51095 -3.50335 Alpha occ. eigenvalues -- -3.50074 -0.78715 -0.78409 -0.78235 -0.77756 Alpha occ. eigenvalues -- -0.71635 -0.71366 -0.71238 -0.70939 -0.70868 Alpha occ. eigenvalues -- -0.70499 -0.70322 -0.70215 -0.63723 -0.63489 Alpha occ. eigenvalues -- -0.63290 -0.63036 -0.62955 -0.62592 -0.61444 Alpha occ. eigenvalues -- -0.61293 -0.61076 -0.60936 -0.60855 -0.60301 Alpha occ. eigenvalues -- -0.55516 -0.54450 -0.51771 -0.51447 -0.51332 Alpha occ. eigenvalues -- -0.51082 -0.50907 -0.50658 -0.49405 -0.48618 Alpha occ. eigenvalues -- -0.44275 -0.43643 -0.43315 -0.43073 -0.42758 Alpha occ. eigenvalues -- -0.42356 -0.42054 -0.40717 -0.39050 -0.38757 Alpha occ. eigenvalues -- -0.38608 -0.38162 -0.37983 -0.37800 -0.37632 Alpha occ. eigenvalues -- -0.37475 -0.37343 -0.36950 -0.36876 -0.36779 Alpha occ. eigenvalues -- -0.36657 -0.36476 -0.36131 -0.35962 -0.35788 Alpha occ. eigenvalues -- -0.35552 -0.35518 -0.35407 -0.35401 -0.35129 Alpha occ. eigenvalues -- -0.34979 -0.34866 -0.34753 -0.34662 -0.34587 Alpha occ. eigenvalues -- -0.34497 -0.34106 -0.33412 -0.32974 -0.32342 Alpha occ. eigenvalues -- -0.32044 -0.31964 -0.31585 -0.31138 -0.30271 Alpha occ. eigenvalues -- -0.30134 -0.29675 -0.29570 -0.29438 -0.29312 Alpha occ. eigenvalues -- -0.29019 -0.28812 -0.28288 -0.27846 -0.27317 Alpha occ. eigenvalues -- -0.26969 -0.22784 -0.22374 -0.21212 -0.21152 Alpha occ. eigenvalues -- -0.21126 -0.20790 -0.20638 -0.20101 -0.18959 Alpha occ. eigenvalues -- -0.17688 -0.13837 Alpha virt. eigenvalues -- -0.12547 -0.04810 -0.04662 -0.03845 -0.03328 Alpha virt. eigenvalues -- -0.03177 -0.02805 -0.02685 -0.02061 -0.01098 Alpha virt. eigenvalues -- 0.00339 0.00895 0.02045 0.02215 0.02370 Alpha virt. eigenvalues -- 0.02708 0.03108 0.03692 0.04036 0.04134 Alpha virt. eigenvalues -- 0.04407 0.04604 0.04888 0.05372 0.05393 Alpha virt. eigenvalues -- 0.05640 0.05871 0.06007 0.06162 0.06527 Alpha virt. eigenvalues -- 0.06679 0.06806 0.07100 0.07292 0.07454 Alpha virt. eigenvalues -- 0.07658 0.08039 0.08180 0.08378 0.08586 Alpha virt. eigenvalues -- 0.08670 0.08791 0.09060 0.09302 0.09447 Alpha virt. eigenvalues -- 0.09785 0.09873 0.10174 0.10327 0.10608 Alpha virt. eigenvalues -- 0.10822 0.10970 0.11077 0.11261 0.11496 Alpha virt. eigenvalues -- 0.11553 0.11618 0.11723 0.11865 0.12346 Alpha virt. eigenvalues -- 0.12485 0.12610 0.12905 0.12975 0.13163 Alpha virt. eigenvalues -- 0.13362 0.13510 0.13702 0.13826 0.13946 Alpha virt. eigenvalues -- 0.14088 0.14388 0.14513 0.14553 0.15083 Alpha virt. eigenvalues -- 0.15320 0.15383 0.15671 0.16009 0.16105 Alpha virt. eigenvalues -- 0.16301 0.16559 0.16737 0.16941 0.17353 Alpha virt. eigenvalues -- 0.17384 0.17515 0.17737 0.17890 0.17978 Alpha virt. eigenvalues -- 0.18180 0.18532 0.18783 0.18868 0.19276 Alpha virt. eigenvalues -- 0.19325 0.19465 0.19789 0.19917 0.20148 Alpha virt. eigenvalues -- 0.20191 0.20499 0.20687 0.20770 0.21097 Alpha virt. eigenvalues -- 0.21166 0.21322 0.21709 0.21850 0.22124 Alpha virt. eigenvalues -- 0.22175 0.22234 0.22304 0.22881 0.23118 Alpha virt. eigenvalues -- 0.23312 0.23485 0.23588 0.23816 0.24088 Alpha virt. eigenvalues -- 0.24229 0.24336 0.24653 0.24738 0.24975 Alpha virt. eigenvalues -- 0.25131 0.25362 0.25396 0.25502 0.25792 Alpha virt. eigenvalues -- 0.25983 0.26258 0.26382 0.26702 0.26917 Alpha virt. eigenvalues -- 0.27034 0.27151 0.27401 0.27490 0.27658 Alpha virt. eigenvalues -- 0.27852 0.27996 0.28014 0.28236 0.28391 Alpha virt. eigenvalues -- 0.28402 0.28750 0.28829 0.28954 0.29104 Alpha virt. eigenvalues -- 0.29180 0.29580 0.29608 0.29727 0.29762 Alpha virt. eigenvalues -- 0.29996 0.30088 0.30184 0.30218 0.30408 Alpha virt. eigenvalues -- 0.30650 0.30860 0.30936 0.31284 0.31347 Alpha virt. eigenvalues -- 0.31473 0.31569 0.31683 0.31828 0.32096 Alpha virt. eigenvalues -- 0.32214 0.32447 0.32681 0.32812 0.32953 Alpha virt. eigenvalues -- 0.33076 0.33190 0.33328 0.33569 0.33917 Alpha virt. eigenvalues -- 0.34084 0.34190 0.34364 0.34412 0.34821 Alpha virt. eigenvalues -- 0.35025 0.35340 0.35466 0.35750 0.35827 Alpha virt. eigenvalues -- 0.36142 0.36327 0.36534 0.36953 0.37045 Alpha virt. eigenvalues -- 0.37338 0.37554 0.37619 0.37839 0.37910 Alpha virt. eigenvalues -- 0.38304 0.38682 0.38697 0.38841 0.39052 Alpha virt. eigenvalues -- 0.39169 0.39319 0.39604 0.39800 0.39894 Alpha virt. eigenvalues -- 0.39998 0.40127 0.40259 0.40565 0.40665 Alpha virt. eigenvalues -- 0.40841 0.41008 0.41054 0.41100 0.41296 Alpha virt. eigenvalues -- 0.41398 0.41660 0.41849 0.41924 0.42344 Alpha virt. eigenvalues -- 0.42424 0.42593 0.42823 0.42923 0.43003 Alpha virt. eigenvalues -- 0.43127 0.43327 0.43437 0.43685 0.43865 Alpha virt. eigenvalues -- 0.44071 0.44353 0.44504 0.44628 0.44742 Alpha virt. eigenvalues -- 0.44895 0.45145 0.45428 0.45497 0.45628 Alpha virt. eigenvalues -- 0.45752 0.45990 0.46016 0.46207 0.46441 Alpha virt. eigenvalues -- 0.46602 0.46681 0.46828 0.46997 0.47315 Alpha virt. eigenvalues -- 0.47416 0.47544 0.47854 0.47974 0.48207 Alpha virt. eigenvalues -- 0.48411 0.48530 0.48652 0.48876 0.48976 Alpha virt. eigenvalues -- 0.49230 0.49388 0.49513 0.49695 0.49935 Alpha virt. eigenvalues -- 0.50052 0.50132 0.50229 0.50383 0.50558 Alpha virt. eigenvalues -- 0.50654 0.50740 0.50834 0.51087 0.51182 Alpha virt. eigenvalues -- 0.51392 0.51528 0.51633 0.51785 0.51875 Alpha virt. eigenvalues -- 0.51999 0.52186 0.52342 0.52363 0.52640 Alpha virt. eigenvalues -- 0.52736 0.52857 0.52947 0.53041 0.53191 Alpha virt. eigenvalues -- 0.53272 0.53579 0.53695 0.53816 0.53951 Alpha virt. eigenvalues -- 0.54173 0.54269 0.54366 0.54516 0.54836 Alpha virt. eigenvalues -- 0.54955 0.55027 0.55196 0.55242 0.55402 Alpha virt. eigenvalues -- 0.55627 0.55685 0.55736 0.55959 0.56147 Alpha virt. eigenvalues -- 0.56273 0.56291 0.56339 0.56733 0.56826 Alpha virt. eigenvalues -- 0.57069 0.57233 0.57489 0.57569 0.57679 Alpha virt. eigenvalues -- 0.57803 0.57938 0.58220 0.58442 0.58620 Alpha virt. eigenvalues -- 0.58750 0.58894 0.59009 0.59085 0.59121 Alpha virt. eigenvalues -- 0.59525 0.59679 0.59851 0.59893 0.60029 Alpha virt. eigenvalues -- 0.60039 0.60428 0.60490 0.60668 0.60856 Alpha virt. eigenvalues -- 0.60863 0.60997 0.61173 0.61348 0.61532 Alpha virt. eigenvalues -- 0.61599 0.61839 0.61943 0.62151 0.62377 Alpha virt. eigenvalues -- 0.62656 0.62736 0.62945 0.63011 0.63118 Alpha virt. eigenvalues -- 0.63332 0.63523 0.63623 0.63820 0.64044 Alpha virt. eigenvalues -- 0.64335 0.64457 0.64774 0.64963 0.65087 Alpha virt. eigenvalues -- 0.65257 0.65425 0.65665 0.65789 0.66069 Alpha virt. eigenvalues -- 0.66214 0.66373 0.66574 0.66720 0.66857 Alpha virt. eigenvalues -- 0.67061 0.67263 0.67411 0.67502 0.67657 Alpha virt. eigenvalues -- 0.67842 0.67975 0.68156 0.68557 0.68622 Alpha virt. eigenvalues -- 0.68632 0.68961 0.69199 0.69347 0.69494 Alpha virt. eigenvalues -- 0.69813 0.70037 0.70075 0.70259 0.70604 Alpha virt. eigenvalues -- 0.70677 0.70765 0.70955 0.71168 0.71427 Alpha virt. eigenvalues -- 0.71520 0.71716 0.71817 0.72129 0.72251 Alpha virt. eigenvalues -- 0.72347 0.72698 0.72775 0.72932 0.73318 Alpha virt. eigenvalues -- 0.73434 0.73510 0.73606 0.74013 0.74051 Alpha virt. eigenvalues -- 0.74318 0.74370 0.74493 0.74812 0.74921 Alpha virt. eigenvalues -- 0.75151 0.75303 0.75505 0.75519 0.75764 Alpha virt. eigenvalues -- 0.75989 0.76120 0.76522 0.76553 0.76784 Alpha virt. eigenvalues -- 0.77139 0.77278 0.77478 0.77569 0.77654 Alpha virt. eigenvalues -- 0.77900 0.78110 0.78239 0.78565 0.78743 Alpha virt. eigenvalues -- 0.78856 0.78983 0.79238 0.79552 0.79595 Alpha virt. eigenvalues -- 0.79752 0.79972 0.80083 0.80335 0.80500 Alpha virt. eigenvalues -- 0.80766 0.81246 0.81339 0.81440 0.81518 Alpha virt. eigenvalues -- 0.81889 0.82019 0.82161 0.82348 0.82632 Alpha virt. eigenvalues -- 0.82833 0.82892 0.83241 0.83276 0.83367 Alpha virt. eigenvalues -- 0.83759 0.83913 0.84175 0.84215 0.84367 Alpha virt. eigenvalues -- 0.84551 0.84580 0.85052 0.85373 0.85411 Alpha virt. eigenvalues -- 0.85668 0.85683 0.86086 0.86325 0.86389 Alpha virt. eigenvalues -- 0.86498 0.86756 0.86851 0.87152 0.87308 Alpha virt. eigenvalues -- 0.87527 0.87669 0.88004 0.88092 0.88516 Alpha virt. eigenvalues -- 0.88697 0.88859 0.89194 0.89420 0.89657 Alpha virt. eigenvalues -- 0.89823 0.89852 0.89999 0.90140 0.90297 Alpha virt. eigenvalues -- 0.90540 0.90728 0.91017 0.91324 0.91447 Alpha virt. eigenvalues -- 0.91622 0.91734 0.91911 0.92288 0.92360 Alpha virt. eigenvalues -- 0.92498 0.92690 0.92829 0.93078 0.93215 Alpha virt. eigenvalues -- 0.93495 0.93541 0.93768 0.94075 0.94339 Alpha virt. eigenvalues -- 0.94464 0.94616 0.94931 0.94953 0.95309 Alpha virt. eigenvalues -- 0.95439 0.95548 0.95688 0.96019 0.96082 Alpha virt. eigenvalues -- 0.96278 0.96512 0.96754 0.97003 0.97054 Alpha virt. eigenvalues -- 0.97216 0.97448 0.97630 0.97723 0.97930 Alpha virt. eigenvalues -- 0.98136 0.98361 0.98555 0.98816 0.98880 Alpha virt. eigenvalues -- 0.99478 0.99665 0.99761 0.99991 1.00022 Alpha virt. eigenvalues -- 1.00352 1.00538 1.00675 1.00822 1.01011 Alpha virt. eigenvalues -- 1.01266 1.01441 1.01491 1.01949 1.02155 Alpha virt. eigenvalues -- 1.02405 1.02644 1.02779 1.02844 1.03094 Alpha virt. eigenvalues -- 1.03180 1.03292 1.03919 1.03980 1.04278 Alpha virt. eigenvalues -- 1.04553 1.04656 1.04809 1.05198 1.05276 Alpha virt. eigenvalues -- 1.05626 1.05800 1.05974 1.06247 1.06361 Alpha virt. eigenvalues -- 1.06496 1.06786 1.06896 1.07200 1.07392 Alpha virt. eigenvalues -- 1.07565 1.07949 1.08083 1.08266 1.08403 Alpha virt. eigenvalues -- 1.08739 1.09089 1.09216 1.09415 1.09526 Alpha virt. eigenvalues -- 1.09747 1.09918 1.10045 1.10323 1.10782 Alpha virt. eigenvalues -- 1.10857 1.11049 1.11237 1.11445 1.11655 Alpha virt. eigenvalues -- 1.11752 1.12104 1.12190 1.12541 1.12741 Alpha virt. eigenvalues -- 1.12813 1.13222 1.13758 1.13892 1.14012 Alpha virt. eigenvalues -- 1.14109 1.14213 1.14406 1.14779 1.14980 Alpha virt. eigenvalues -- 1.15063 1.15297 1.15516 1.15568 1.15669 Alpha virt. eigenvalues -- 1.15932 1.16072 1.16200 1.16379 1.16730 Alpha virt. eigenvalues -- 1.16856 1.16924 1.17030 1.17454 1.17594 Alpha virt. eigenvalues -- 1.17855 1.17958 1.18129 1.18232 1.18302 Alpha virt. eigenvalues -- 1.18544 1.18787 1.19008 1.19101 1.19435 Alpha virt. eigenvalues -- 1.19533 1.19808 1.19990 1.20207 1.20384 Alpha virt. eigenvalues -- 1.20535 1.20729 1.20834 1.20930 1.21398 Alpha virt. eigenvalues -- 1.21452 1.21662 1.22008 1.22096 1.22497 Alpha virt. eigenvalues -- 1.22552 1.22642 1.22981 1.23219 1.23366 Alpha virt. eigenvalues -- 1.23720 1.23893 1.23999 1.24231 1.24497 Alpha virt. eigenvalues -- 1.24565 1.24710 1.24930 1.25278 1.25451 Alpha virt. eigenvalues -- 1.25634 1.25752 1.25995 1.26066 1.26350 Alpha virt. eigenvalues -- 1.26788 1.26885 1.27007 1.27265 1.27506 Alpha virt. eigenvalues -- 1.27695 1.27817 1.27954 1.28024 1.28333 Alpha virt. eigenvalues -- 1.28413 1.28717 1.28834 1.29048 1.29176 Alpha virt. eigenvalues -- 1.29287 1.29451 1.29637 1.29923 1.29991 Alpha virt. eigenvalues -- 1.30247 1.30337 1.30489 1.30846 1.30906 Alpha virt. eigenvalues -- 1.31110 1.31188 1.31446 1.31664 1.31936 Alpha virt. eigenvalues -- 1.32123 1.32216 1.32461 1.32554 1.32724 Alpha virt. eigenvalues -- 1.33034 1.33302 1.33353 1.33785 1.33902 Alpha virt. eigenvalues -- 1.34024 1.34115 1.34359 1.34547 1.34729 Alpha virt. eigenvalues -- 1.34883 1.35129 1.35339 1.35493 1.35696 Alpha virt. eigenvalues -- 1.35797 1.36021 1.36109 1.36314 1.36618 Alpha virt. eigenvalues -- 1.36893 1.37096 1.37210 1.37500 1.37563 Alpha virt. eigenvalues -- 1.37629 1.37793 1.38120 1.38336 1.38567 Alpha virt. eigenvalues -- 1.38782 1.38847 1.39020 1.39189 1.39454 Alpha virt. eigenvalues -- 1.39539 1.39704 1.40057 1.40162 1.40385 Alpha virt. eigenvalues -- 1.40631 1.40775 1.40920 1.40974 1.41180 Alpha virt. eigenvalues -- 1.41242 1.41492 1.41634 1.41759 1.41867 Alpha virt. eigenvalues -- 1.42163 1.42308 1.42613 1.42833 1.43024 Alpha virt. eigenvalues -- 1.43181 1.43287 1.43551 1.43577 1.44013 Alpha virt. eigenvalues -- 1.44174 1.44390 1.44576 1.44735 1.45004 Alpha virt. eigenvalues -- 1.45159 1.45283 1.45405 1.45569 1.45673 Alpha virt. eigenvalues -- 1.46398 1.46469 1.46657 1.46853 1.46986 Alpha virt. eigenvalues -- 1.47066 1.47191 1.47654 1.47742 1.47947 Alpha virt. eigenvalues -- 1.48023 1.48156 1.48506 1.48605 1.49187 Alpha virt. eigenvalues -- 1.49298 1.49532 1.49559 1.49860 1.49912 Alpha virt. eigenvalues -- 1.50049 1.50407 1.50619 1.50854 1.51119 Alpha virt. eigenvalues -- 1.51660 1.51775 1.51910 1.52027 1.52182 Alpha virt. eigenvalues -- 1.52466 1.52543 1.52566 1.52723 1.53026 Alpha virt. eigenvalues -- 1.53276 1.53344 1.53602 1.53773 1.54019 Alpha virt. eigenvalues -- 1.54275 1.54524 1.54641 1.54821 1.54931 Alpha virt. eigenvalues -- 1.55139 1.55346 1.55580 1.55893 1.55985 Alpha virt. eigenvalues -- 1.56195 1.56547 1.56771 1.56922 1.57002 Alpha virt. eigenvalues -- 1.57284 1.57547 1.57585 1.57740 1.58025 Alpha virt. eigenvalues -- 1.58373 1.58455 1.58715 1.58837 1.59243 Alpha virt. eigenvalues -- 1.59659 1.59814 1.60068 1.60177 1.60433 Alpha virt. eigenvalues -- 1.60540 1.60716 1.60904 1.61015 1.61199 Alpha virt. eigenvalues -- 1.61332 1.61563 1.61697 1.62069 1.62323 Alpha virt. eigenvalues -- 1.62514 1.62630 1.62889 1.63074 1.63265 Alpha virt. eigenvalues -- 1.63516 1.63669 1.63976 1.64026 1.64407 Alpha virt. eigenvalues -- 1.64703 1.64843 1.65068 1.65168 1.65576 Alpha virt. eigenvalues -- 1.65780 1.65903 1.66057 1.66403 1.66648 Alpha virt. eigenvalues -- 1.66754 1.66992 1.67280 1.67506 1.67864 Alpha virt. eigenvalues -- 1.68059 1.68284 1.68440 1.68671 1.69021 Alpha virt. eigenvalues -- 1.69077 1.69324 1.69550 1.69812 1.70081 Alpha virt. eigenvalues -- 1.70282 1.70618 1.70919 1.70987 1.71281 Alpha virt. eigenvalues -- 1.71441 1.71638 1.72020 1.72465 1.72487 Alpha virt. eigenvalues -- 1.72861 1.73060 1.73160 1.73272 1.73643 Alpha virt. eigenvalues -- 1.73795 1.73996 1.74121 1.74165 1.74254 Alpha virt. eigenvalues -- 1.74533 1.74618 1.74899 1.75081 1.75192 Alpha virt. eigenvalues -- 1.75720 1.75822 1.76085 1.76165 1.76536 Alpha virt. eigenvalues -- 1.76631 1.76722 1.77041 1.77108 1.77189 Alpha virt. eigenvalues -- 1.77527 1.77948 1.78270 1.78321 1.78509 Alpha virt. eigenvalues -- 1.78661 1.79150 1.79231 1.79398 1.79563 Alpha virt. eigenvalues -- 1.79765 1.79956 1.80067 1.80239 1.80543 Alpha virt. eigenvalues -- 1.80667 1.81064 1.81112 1.81584 1.81739 Alpha virt. eigenvalues -- 1.82112 1.82173 1.82278 1.82459 1.82922 Alpha virt. eigenvalues -- 1.83010 1.83247 1.83495 1.83648 1.83960 Alpha virt. eigenvalues -- 1.84197 1.84441 1.84443 1.84634 1.84839 Alpha virt. eigenvalues -- 1.85001 1.85425 1.85560 1.85729 1.85807 Alpha virt. eigenvalues -- 1.85909 1.86093 1.86297 1.86468 1.86754 Alpha virt. eigenvalues -- 1.86914 1.87019 1.87300 1.87599 1.87914 Alpha virt. eigenvalues -- 1.87995 1.88148 1.88269 1.88396 1.88742 Alpha virt. eigenvalues -- 1.88920 1.89081 1.89298 1.89579 1.89857 Alpha virt. eigenvalues -- 1.89903 1.90091 1.90246 1.90458 1.90513 Alpha virt. eigenvalues -- 1.90854 1.91048 1.91155 1.91610 1.91708 Alpha virt. eigenvalues -- 1.91848 1.92222 1.92317 1.92597 1.92749 Alpha virt. eigenvalues -- 1.93046 1.93632 1.93730 1.93978 1.94298 Alpha virt. eigenvalues -- 1.94498 1.94614 1.94935 1.95223 1.95455 Alpha virt. eigenvalues -- 1.95599 1.95961 1.96013 1.96423 1.96740 Alpha virt. eigenvalues -- 1.96798 1.96983 1.97404 1.97849 1.98043 Alpha virt. eigenvalues -- 1.98277 1.98532 1.99003 1.99146 1.99240 Alpha virt. eigenvalues -- 1.99657 1.99738 2.00224 2.00564 2.01014 Alpha virt. eigenvalues -- 2.01337 2.01644 2.01750 2.02306 2.02532 Alpha virt. eigenvalues -- 2.02965 2.03233 2.03543 2.03947 2.04255 Alpha virt. eigenvalues -- 2.04416 2.04631 2.04993 2.05867 2.06372 Alpha virt. eigenvalues -- 2.06809 2.06948 2.07154 2.07320 2.07514 Alpha virt. eigenvalues -- 2.08107 2.08770 2.09138 2.09284 2.09664 Alpha virt. eigenvalues -- 2.10082 2.10389 2.10513 2.10621 2.10678 Alpha virt. eigenvalues -- 2.10879 2.11175 2.11241 2.11443 2.11669 Alpha virt. eigenvalues -- 2.11862 2.12263 2.12548 2.12758 2.12907 Alpha virt. eigenvalues -- 2.13192 2.13365 2.13541 2.13694 2.13982 Alpha virt. eigenvalues -- 2.14035 2.14417 2.14519 2.14691 2.14849 Alpha virt. eigenvalues -- 2.15160 2.15219 2.15494 2.15892 2.16200 Alpha virt. eigenvalues -- 2.16235 2.16320 2.16648 2.16890 2.16973 Alpha virt. eigenvalues -- 2.17378 2.17502 2.18037 2.18345 2.18487 Alpha virt. eigenvalues -- 2.18757 2.19002 2.19108 2.19511 2.19900 Alpha virt. eigenvalues -- 2.19937 2.20039 2.20344 2.20613 2.20725 Alpha virt. eigenvalues -- 2.21104 2.21344 2.21825 2.21899 2.22383 Alpha virt. eigenvalues -- 2.22575 2.22817 2.23099 2.23482 2.24116 Alpha virt. eigenvalues -- 2.24259 2.24535 2.24645 2.24793 2.25280 Alpha virt. eigenvalues -- 2.25439 2.25715 2.25872 2.25998 2.26391 Alpha virt. eigenvalues -- 2.26588 2.26820 2.26988 2.27358 2.27441 Alpha virt. eigenvalues -- 2.27724 2.27826 2.28168 2.28366 2.28579 Alpha virt. eigenvalues -- 2.29198 2.29296 2.29525 2.29722 2.30150 Alpha virt. eigenvalues -- 2.30482 2.30887 2.31158 2.31401 2.31644 Alpha virt. eigenvalues -- 2.32063 2.32143 2.32796 2.33089 2.33353 Alpha virt. eigenvalues -- 2.33517 2.34020 2.34090 2.34734 2.34992 Alpha virt. eigenvalues -- 2.35371 2.35601 2.35746 2.35968 2.36490 Alpha virt. eigenvalues -- 2.36637 2.36957 2.37167 2.37265 2.37367 Alpha virt. eigenvalues -- 2.37839 2.38120 2.38285 2.38499 2.38692 Alpha virt. eigenvalues -- 2.39103 2.39557 2.39669 2.40319 2.40409 Alpha virt. eigenvalues -- 2.40715 2.41121 2.41526 2.41941 2.42198 Alpha virt. eigenvalues -- 2.42566 2.42828 2.43155 2.43400 2.43577 Alpha virt. eigenvalues -- 2.43873 2.44108 2.44720 2.44819 2.44892 Alpha virt. eigenvalues -- 2.45408 2.45580 2.45765 2.46063 2.46488 Alpha virt. eigenvalues -- 2.46784 2.46915 2.47216 2.47374 2.47747 Alpha virt. eigenvalues -- 2.48038 2.48068 2.48364 2.48550 2.48832 Alpha virt. eigenvalues -- 2.49010 2.49430 2.49697 2.49955 2.50031 Alpha virt. eigenvalues -- 2.50417 2.50514 2.51169 2.51363 2.51674 Alpha virt. eigenvalues -- 2.51995 2.52145 2.52382 2.52765 2.52863 Alpha virt. eigenvalues -- 2.52988 2.53142 2.53913 2.54162 2.54256 Alpha virt. eigenvalues -- 2.54457 2.54676 2.54743 2.55138 2.55222 Alpha virt. eigenvalues -- 2.55561 2.55682 2.56221 2.56320 2.56949 Alpha virt. eigenvalues -- 2.57154 2.57462 2.57756 2.58089 2.58280 Alpha virt. eigenvalues -- 2.58497 2.58894 2.59045 2.59558 2.60037 Alpha virt. eigenvalues -- 2.60244 2.60647 2.60978 2.61073 2.61856 Alpha virt. eigenvalues -- 2.62187 2.62442 2.62591 2.63219 2.63313 Alpha virt. eigenvalues -- 2.63802 2.64058 2.64248 2.64702 2.65377 Alpha virt. eigenvalues -- 2.65506 2.66152 2.66458 2.66898 2.67109 Alpha virt. eigenvalues -- 2.67198 2.68035 2.68414 2.68580 2.68788 Alpha virt. eigenvalues -- 2.69004 2.69310 2.69553 2.69905 2.70280 Alpha virt. eigenvalues -- 2.70481 2.70696 2.71111 2.71253 2.71824 Alpha virt. eigenvalues -- 2.71939 2.72141 2.73240 2.73586 2.74010 Alpha virt. eigenvalues -- 2.74425 2.74608 2.75236 2.75335 2.75932 Alpha virt. eigenvalues -- 2.76754 2.77596 2.77729 2.78337 2.78850 Alpha virt. eigenvalues -- 2.78944 2.79260 2.80013 2.80458 2.80700 Alpha virt. eigenvalues -- 2.81500 2.81691 2.82179 2.82732 2.83093 Alpha virt. eigenvalues -- 2.83618 2.83906 2.84362 2.84534 2.84749 Alpha virt. eigenvalues -- 2.85032 2.85286 2.85679 2.85935 2.86449 Alpha virt. eigenvalues -- 2.86652 2.86767 2.87178 2.87809 2.87966 Alpha virt. eigenvalues -- 2.88095 2.88667 2.89217 2.89231 2.90537 Alpha virt. eigenvalues -- 2.90882 2.91658 2.91971 2.92425 2.93276 Alpha virt. eigenvalues -- 2.93518 2.94308 2.94357 2.94507 2.94660 Alpha virt. eigenvalues -- 2.95415 2.95788 2.96323 2.96478 2.97072 Alpha virt. eigenvalues -- 2.97247 2.97560 2.97722 2.98383 2.98647 Alpha virt. eigenvalues -- 2.98823 2.99167 2.99480 2.99671 2.99903 Alpha virt. eigenvalues -- 3.00293 3.00345 3.00676 3.00913 3.01765 Alpha virt. eigenvalues -- 3.02044 3.02290 3.02507 3.02863 3.03577 Alpha virt. eigenvalues -- 3.03754 3.04057 3.04172 3.04266 3.04610 Alpha virt. eigenvalues -- 3.04997 3.05200 3.05712 3.06009 3.06190 Alpha virt. eigenvalues -- 3.06512 3.06842 3.06880 3.07196 3.07233 Alpha virt. eigenvalues -- 3.07593 3.07691 3.07882 3.08296 3.08696 Alpha virt. eigenvalues -- 3.08801 3.08982 3.09568 3.09774 3.09962 Alpha virt. eigenvalues -- 3.10089 3.10344 3.10858 3.11213 3.11384 Alpha virt. eigenvalues -- 3.11786 3.11895 3.12098 3.12476 3.13045 Alpha virt. eigenvalues -- 3.13149 3.13471 3.13835 3.14122 3.14275 Alpha virt. eigenvalues -- 3.14797 3.15562 3.15877 3.16232 3.16494 Alpha virt. eigenvalues -- 3.17092 3.17160 3.17616 3.18032 3.18528 Alpha virt. eigenvalues -- 3.19086 3.19281 3.19748 3.20178 3.20519 Alpha virt. eigenvalues -- 3.20672 3.21172 3.21531 3.21881 3.22014 Alpha virt. eigenvalues -- 3.22601 3.22981 3.23028 3.23214 3.23764 Alpha virt. eigenvalues -- 3.23883 3.24247 3.24302 3.24490 3.24930 Alpha virt. eigenvalues -- 3.24975 3.25343 3.25839 3.25981 3.26252 Alpha virt. eigenvalues -- 3.26801 3.27014 3.27420 3.27821 3.28188 Alpha virt. eigenvalues -- 3.28252 3.28684 3.28802 3.29198 3.29586 Alpha virt. eigenvalues -- 3.30001 3.30406 3.30506 3.30846 3.31466 Alpha virt. eigenvalues -- 3.31783 3.32011 3.32375 3.32497 3.33376 Alpha virt. eigenvalues -- 3.33582 3.34106 3.34458 3.34745 3.34922 Alpha virt. eigenvalues -- 3.35428 3.35577 3.35682 3.35913 3.36196 Alpha virt. eigenvalues -- 3.36460 3.36625 3.36672 3.36898 3.37059 Alpha virt. eigenvalues -- 3.37367 3.37528 3.37750 3.38142 3.38238 Alpha virt. eigenvalues -- 3.38613 3.38969 3.39097 3.39212 3.39327 Alpha virt. eigenvalues -- 3.39513 3.39734 3.39937 3.40310 3.40439 Alpha virt. eigenvalues -- 3.40813 3.41028 3.41430 3.41568 3.41811 Alpha virt. eigenvalues -- 3.42160 3.42229 3.42338 3.42394 3.42674 Alpha virt. eigenvalues -- 3.42888 3.43400 3.43488 3.43644 3.43752 Alpha virt. eigenvalues -- 3.44000 3.44133 3.44472 3.44608 3.44736 Alpha virt. eigenvalues -- 3.44937 3.45132 3.45548 3.45931 3.46405 Alpha virt. eigenvalues -- 3.46572 3.46746 3.46930 3.47075 3.47161 Alpha virt. eigenvalues -- 3.47600 3.47954 3.48126 3.48353 3.48617 Alpha virt. eigenvalues -- 3.48899 3.49016 3.49262 3.49480 3.49867 Alpha virt. eigenvalues -- 3.50445 3.50515 3.50741 3.51095 3.51313 Alpha virt. eigenvalues -- 3.51590 3.51752 3.52257 3.52548 3.52970 Alpha virt. eigenvalues -- 3.53232 3.53546 3.53868 3.54162 3.54447 Alpha virt. eigenvalues -- 3.54637 3.55023 3.55211 3.55588 3.55794 Alpha virt. eigenvalues -- 3.56004 3.56101 3.56753 3.56914 3.57242 Alpha virt. eigenvalues -- 3.57853 3.58041 3.58374 3.58462 3.58497 Alpha virt. eigenvalues -- 3.58801 3.59174 3.59545 3.59702 3.59940 Alpha virt. eigenvalues -- 3.60249 3.60930 3.61009 3.61132 3.61810 Alpha virt. eigenvalues -- 3.61994 3.62364 3.62860 3.62936 3.63205 Alpha virt. eigenvalues -- 3.63761 3.64099 3.64207 3.64336 3.64632 Alpha virt. eigenvalues -- 3.65023 3.65338 3.65859 3.66218 3.66561 Alpha virt. eigenvalues -- 3.66681 3.67340 3.67946 3.68351 3.69074 Alpha virt. eigenvalues -- 3.69426 3.69743 3.70147 3.70882 3.71175 Alpha virt. eigenvalues -- 3.71659 3.72057 3.72487 3.72675 3.72989 Alpha virt. eigenvalues -- 3.73495 3.73815 3.74277 3.74405 3.75212 Alpha virt. eigenvalues -- 3.75467 3.75597 3.76613 3.76966 3.77269 Alpha virt. eigenvalues -- 3.77390 3.77730 3.78580 3.79018 3.79329 Alpha virt. eigenvalues -- 3.79784 3.80469 3.81008 3.81118 3.81919 Alpha virt. eigenvalues -- 3.82910 3.83440 3.84133 3.84906 3.85794 Alpha virt. eigenvalues -- 3.86136 3.86558 3.86822 3.87251 3.87785 Alpha virt. eigenvalues -- 3.88077 3.88920 3.89461 3.90245 3.90777 Alpha virt. eigenvalues -- 3.91535 3.92277 3.93754 3.95362 3.96588 Alpha virt. eigenvalues -- 3.97554 3.98053 4.00232 4.01619 4.01750 Alpha virt. eigenvalues -- 4.02046 4.02219 4.02972 4.03416 4.04390 Alpha virt. eigenvalues -- 4.05155 4.06622 4.07016 4.07791 4.09599 Alpha virt. eigenvalues -- 4.09607 4.10200 4.10332 4.11349 4.11553 Alpha virt. eigenvalues -- 4.12253 4.12538 4.12650 4.13347 4.13869 Alpha virt. eigenvalues -- 4.14676 4.14976 4.15069 4.15832 4.16814 Alpha virt. eigenvalues -- 4.17037 4.17237 4.17739 4.17983 4.18207 Alpha virt. eigenvalues -- 4.19145 4.19597 4.20225 4.20570 4.20649 Alpha virt. eigenvalues -- 4.21362 4.21654 4.21934 4.22931 4.23160 Alpha virt. eigenvalues -- 4.23484 4.23698 4.24741 4.25288 4.25396 Alpha virt. eigenvalues -- 4.26351 4.26694 4.27722 4.28386 4.28626 Alpha virt. eigenvalues -- 4.29680 4.29757 4.30328 4.30553 4.31289 Alpha virt. eigenvalues -- 4.31557 4.31851 4.32348 4.33561 4.35241 Alpha virt. eigenvalues -- 4.35356 4.36168 4.36996 4.38258 4.38642 Alpha virt. eigenvalues -- 4.40284 4.41228 4.41539 4.42315 4.42672 Alpha virt. eigenvalues -- 4.43088 4.43463 4.44293 4.44747 4.45575 Alpha virt. eigenvalues -- 4.45935 4.47743 4.50375 4.51344 4.51686 Alpha virt. eigenvalues -- 4.51992 4.52091 4.52796 4.53515 4.53619 Alpha virt. eigenvalues -- 4.57135 4.58861 4.60193 4.60860 4.61545 Alpha virt. eigenvalues -- 4.62091 4.62383 4.62747 4.63497 4.65465 Alpha virt. eigenvalues -- 4.65838 4.67562 4.68070 4.69004 4.69631 Alpha virt. eigenvalues -- 4.70158 4.71780 4.73413 4.74680 4.76423 Alpha virt. eigenvalues -- 4.76805 4.76959 4.77064 4.77802 4.77911 Alpha virt. eigenvalues -- 4.78444 4.78716 4.79213 4.79643 4.80061 Alpha virt. eigenvalues -- 4.81313 4.81595 4.83829 4.84438 4.85621 Alpha virt. eigenvalues -- 4.85739 4.86547 4.86641 4.86877 4.87629 Alpha virt. eigenvalues -- 4.88227 4.89627 4.90030 4.90239 4.91124 Alpha virt. eigenvalues -- 4.92261 4.92632 4.93027 4.93740 4.95758 Alpha virt. eigenvalues -- 4.96598 4.97492 4.98183 4.98484 4.99942 Alpha virt. eigenvalues -- 5.00820 5.01167 5.01532 5.01874 5.02376 Alpha virt. eigenvalues -- 5.02943 5.03101 5.03519 5.03837 5.04290 Alpha virt. eigenvalues -- 5.05155 5.05995 5.06199 5.06990 5.07281 Alpha virt. eigenvalues -- 5.08081 5.08221 5.08908 5.09367 5.09957 Alpha virt. eigenvalues -- 5.11055 5.11492 5.12225 5.13016 5.13409 Alpha virt. eigenvalues -- 5.13990 5.14516 5.15626 5.15965 5.16336 Alpha virt. eigenvalues -- 5.16686 5.16846 5.17365 5.17635 5.17970 Alpha virt. eigenvalues -- 5.18096 5.18342 5.18881 5.19636 5.20163 Alpha virt. eigenvalues -- 5.20478 5.21588 5.22033 5.23627 5.24197 Alpha virt. eigenvalues -- 5.24230 5.24982 5.25519 5.26067 5.27012 Alpha virt. eigenvalues -- 5.27596 5.28598 5.29214 5.31033 5.31728 Alpha virt. eigenvalues -- 5.32377 5.32841 5.34558 5.35684 5.36125 Alpha virt. eigenvalues -- 5.36504 5.36889 5.37133 5.37889 5.38717 Alpha virt. eigenvalues -- 5.39161 5.39575 5.39785 5.40044 5.40267 Alpha virt. eigenvalues -- 5.40571 5.41241 5.41578 5.42107 5.42389 Alpha virt. eigenvalues -- 5.42583 5.42879 5.43207 5.43653 5.44203 Alpha virt. eigenvalues -- 5.45067 5.45266 5.46288 5.46749 5.47457 Alpha virt. eigenvalues -- 5.48719 5.49994 5.52178 5.52672 5.53111 Alpha virt. eigenvalues -- 5.53979 5.54891 5.56309 5.60081 5.60255 Alpha virt. eigenvalues -- 5.60819 5.61266 5.62607 5.63102 5.63836 Alpha virt. eigenvalues -- 5.64411 5.69994 5.70450 5.70627 5.71037 Alpha virt. eigenvalues -- 5.71388 5.71763 5.72101 5.72540 5.72752 Alpha virt. eigenvalues -- 5.72949 5.73034 5.73212 5.73590 5.73896 Alpha virt. eigenvalues -- 5.73937 5.74022 5.74320 5.74398 5.74576 Alpha virt. eigenvalues -- 5.74889 5.75222 5.75326 5.75617 5.76378 Alpha virt. eigenvalues -- 5.76635 5.77288 5.77572 5.78274 5.78674 Alpha virt. eigenvalues -- 5.79215 5.79470 5.81428 5.82040 5.86625 Alpha virt. eigenvalues -- 5.86766 5.87117 5.88087 5.88351 5.88829 Alpha virt. eigenvalues -- 5.89435 5.89782 6.09323 6.10363 6.10634 Alpha virt. eigenvalues -- 6.11796 6.12263 6.13339 6.14779 6.15192 Alpha virt. eigenvalues -- 6.17061 6.17223 6.18579 6.19813 6.20057 Alpha virt. eigenvalues -- 6.20799 6.22050 6.22762 6.27110 6.27735 Alpha virt. eigenvalues -- 6.29879 6.31639 6.38518 6.39170 6.41349 Alpha virt. eigenvalues -- 6.41719 7.03124 7.09203 7.11113 7.14722 Alpha virt. eigenvalues -- 7.19711 7.20802 7.21952 7.23222 7.23804 Alpha virt. eigenvalues -- 7.24990 7.25975 7.26826 7.28899 7.29526 Alpha virt. eigenvalues -- 7.32205 7.33509 7.35794 7.37454 7.38176 Alpha virt. eigenvalues -- 7.39184 7.41234 7.41653 7.48324 7.52118 Alpha virt. eigenvalues -- 7.53424 7.54640 7.67568 7.68397 7.70780 Alpha virt. eigenvalues -- 7.71650 7.72725 7.73313 7.74394 7.75130 Alpha virt. eigenvalues -- 7.75627 7.77119 7.77772 7.78364 7.79414 Alpha virt. eigenvalues -- 7.80226 7.80278 7.80569 7.81106 7.81447 Alpha virt. eigenvalues -- 7.81966 7.82548 7.83476 7.84170 7.84334 Alpha virt. eigenvalues -- 7.84611 7.85336 7.85841 7.86387 7.87491 Alpha virt. eigenvalues -- 7.87868 7.88363 7.89168 7.90773 7.91453 Alpha virt. eigenvalues -- 7.92548 7.93078 7.94502 7.96109 7.97256 Alpha virt. eigenvalues -- 7.99364 8.02079 8.06765 8.07522 8.08596 Alpha virt. eigenvalues -- 8.09439 8.10460 8.10707 8.13344 8.14196 Alpha virt. eigenvalues -- 8.14905 8.17536 8.17869 8.19998 8.21528 Alpha virt. eigenvalues -- 8.22409 8.22986 8.23247 8.24340 8.25187 Alpha virt. eigenvalues -- 8.25421 8.25836 8.26671 8.27463 8.29884 Alpha virt. eigenvalues -- 8.32485 8.33730 8.34051 8.35085 8.37582 Alpha virt. eigenvalues -- 8.39946 8.43853 8.46087 8.64586 8.64682 Alpha virt. eigenvalues -- 8.66967 8.67678 8.74089 8.74291 8.75607 Alpha virt. eigenvalues -- 8.76513 8.78608 8.80649 8.83471 8.84368 Alpha virt. eigenvalues -- 9.52557 9.53614 9.56432 9.56765 9.65250 Alpha virt. eigenvalues -- 9.65530 9.67889 9.71197 9.98478 9.99811 Alpha virt. eigenvalues -- 10.00024 10.00836 10.01051 10.01734 10.02186 Alpha virt. eigenvalues -- 10.02913 10.05399 10.05759 10.07385 10.07897 Alpha virt. eigenvalues -- 10.31059 10.31654 10.31914 10.32481 10.33208 Alpha virt. eigenvalues -- 10.33778 10.34629 10.35110 10.36701 10.37377 Alpha virt. eigenvalues -- 10.38123 10.39528 10.44812 10.45165 10.45940 Alpha virt. eigenvalues -- 10.47372 10.48847 10.50090 10.51522 10.51862 Alpha virt. eigenvalues -- 10.59201 10.62309 10.75968 10.79144 10.91313 Alpha virt. eigenvalues -- 10.92379 11.39044 11.41412 11.50872 11.54272 Alpha virt. eigenvalues -- 13.98550 13.99447 14.15349 14.20808 14.27925 Alpha virt. eigenvalues -- 14.28968 14.32360 14.33973 23.43026 23.44400 Alpha virt. eigenvalues -- 23.45226 23.47674 23.75800 23.76322 23.77000 Alpha virt. eigenvalues -- 23.77385 23.77732 23.77860 23.78454 23.79925 Alpha virt. eigenvalues -- 23.84077 23.84462 23.84884 23.86077 23.93326 Alpha virt. eigenvalues -- 23.93898 23.95052 23.96009 23.98220 23.99244 Alpha virt. eigenvalues -- 24.00767 24.01267 24.01605 24.02090 24.02336 Alpha virt. eigenvalues -- 24.03006 24.03299 24.03452 24.03926 24.05193 Alpha virt. eigenvalues -- 24.11417 24.12618 24.13162 24.13837 44.27108 Alpha virt. eigenvalues -- 44.38378 44.41940 53.48414 53.52031 53.66814 Alpha virt. eigenvalues -- 53.70088 53.84801 53.86554 60.38999 69.70766 Alpha virt. eigenvalues -- 69.71352 69.73098 69.75446 69.87088 69.88109 Alpha virt. eigenvalues -- 69.88280 69.88890 69.89685 69.90116 69.90844 Alpha virt. eigenvalues -- 69.91402 69.92174 69.92235 69.94327 69.94575 Alpha virt. eigenvalues -- 70.04567 70.04673 70.07054 70.07113 70.07617 Alpha virt. eigenvalues -- 70.07985 70.08837 70.08931 70.09937 70.10045 Alpha virt. eigenvalues -- 70.11268 70.11327 70.11424 70.12476 70.13362 Alpha virt. eigenvalues -- 70.13482 70.15589 70.15897 70.17524 70.18351 Alpha virt. eigenvalues -- 71.42456 71.44037 140.89421 163.27844 163.31518 Alpha virt. eigenvalues -- 420.79037 485.20228 485.22732 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -0.005089 2 P 0.005462 3 Si 0.184628 4 C -0.270123 5 C 0.158413 6 C -0.214205 7 H 0.025215 8 C 0.176689 9 C -0.207022 10 H 0.024173 11 C 0.164807 12 C -0.281957 13 H 0.120947 14 H 0.072020 15 H 0.117636 16 C -0.250361 17 H 0.097808 18 H 0.091273 19 H 0.091350 20 C -0.336912 21 H 0.133422 22 H 0.084179 23 H 0.133201 24 C -0.247530 25 C 0.124720 26 C -0.203777 27 H 0.024610 28 C 0.177749 29 C -0.211463 30 H 0.023392 31 C 0.173582 32 C -0.269423 33 H 0.140202 34 H 0.074331 35 H 0.113111 36 C -0.250193 37 H 0.098738 38 H 0.092630 39 H 0.090297 40 C -0.246817 41 H 0.115670 42 H 0.076602 43 H 0.110950 44 C -0.237999 45 C 0.076691 46 C -0.168025 47 H 0.027397 48 C 0.140052 49 C -0.175239 50 H 0.027442 51 C 0.141182 52 C -0.292200 53 H 0.107208 54 H 0.086024 55 H 0.136059 56 C -0.252080 57 H 0.098482 58 H 0.093975 59 H 0.087938 60 C -0.279205 61 H 0.116214 62 H 0.065103 63 H 0.119595 64 C -0.211128 65 C 0.119175 66 C -0.202507 67 H 0.023232 68 C 0.174748 69 C -0.199215 70 H 0.023467 71 C 0.105582 72 C -0.271426 73 H 0.133577 74 H 0.064784 75 H 0.111571 76 C -0.252199 77 H 0.097937 78 H 0.091105 79 H 0.098051 80 C -0.270095 81 H 0.120703 82 H 0.074473 83 H 0.111131 84 P 0.009180 85 P -0.008883 86 Si 0.035438 87 C 0.001116 88 C -0.001935 89 C -0.000804 90 H -0.000072 91 C 0.002308 92 C -0.003638 93 H -0.002046 94 C 0.003639 95 C -0.001573 96 H -0.000113 97 H -0.000218 98 H -0.003731 99 C -0.001593 100 H -0.004736 101 H -0.000023 102 H -0.000161 103 C 0.000691 104 H 0.002471 105 H -0.003820 106 H -0.002708 107 C -0.000130 108 C -0.000524 109 C -0.000125 110 H 0.000000 111 C 0.000012 112 C -0.000030 113 H 0.000000 114 C -0.000190 115 C -0.000368 116 H -0.000555 117 H -0.000041 118 H -0.001462 119 C 0.000000 120 H 0.000000 121 H 0.000000 122 H 0.000000 123 C -0.000097 124 H -0.000015 125 H -0.000003 126 H -0.000098 127 C 0.000241 128 C 0.000369 129 C -0.000057 130 H -0.000002 131 C 0.000020 132 C -0.000031 133 H -0.000001 134 C -0.000085 135 C -0.001256 136 H -0.000179 137 H -0.000822 138 H 0.006564 139 C 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 C 0.000046 144 H -0.000087 145 H 0.000001 146 H -0.000003 147 C 0.002366 148 C -0.003902 149 C 0.000229 150 H -0.001885 151 C 0.002073 152 C 0.002113 153 H -0.000999 154 C -0.001508 155 C -0.000921 156 H -0.002114 157 H -0.001720 158 H -0.000275 159 C -0.005699 160 H -0.000064 161 H -0.000951 162 H 0.008203 163 C 0.000985 164 H 0.000165 165 H -0.002456 166 H 0.001964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.005089 2 P 0.005462 3 Si 0.184628 4 C -0.270123 5 C 0.158413 6 C -0.188990 8 C 0.176689 9 C -0.182849 11 C 0.164807 12 C 0.028646 16 C 0.030070 20 C 0.013889 24 C -0.247530 25 C 0.124720 26 C -0.179166 28 C 0.177749 29 C -0.188071 31 C 0.173582 32 C 0.058222 36 C 0.031471 40 C 0.056406 44 C -0.237999 45 C 0.076691 46 C -0.140627 48 C 0.140052 49 C -0.147797 51 C 0.141182 52 C 0.037091 56 C 0.028315 60 C 0.021707 64 C -0.211128 65 C 0.119175 66 C -0.179275 68 C 0.174748 69 C -0.175748 71 C 0.105582 72 C 0.038506 76 C 0.034894 80 C 0.036212 84 P 0.009180 85 P -0.008883 86 Si 0.035438 87 C 0.001116 88 C -0.001935 89 C -0.000877 91 C 0.002308 92 C -0.005683 94 C 0.003639 95 C -0.005635 99 C -0.006513 103 C -0.003366 107 C -0.000130 108 C -0.000524 109 C -0.000125 111 C 0.000012 112 C -0.000030 114 C -0.000190 115 C -0.002425 119 C 0.000000 123 C -0.000212 127 C 0.000241 128 C 0.000369 129 C -0.000058 131 C 0.000020 132 C -0.000032 134 C -0.000085 135 C 0.004307 139 C 0.000000 143 C -0.000043 147 C 0.002366 148 C -0.003902 149 C -0.001656 151 C 0.002073 152 C 0.001114 154 C -0.001508 155 C -0.005029 159 C 0.001489 163 C 0.000657 Mulliken charges condensed to fragments: 1 -0.015485 2 0.015485 Electronic spatial extent (au): = 32165.6067 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6134 Y= 1.0297 Z= -0.0826 Tot= 2.8102 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.7666 YY= -249.0343 ZZ= -237.3360 XY= -3.1481 XZ= -4.2128 YZ= 2.1656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2790 YY= -6.9887 ZZ= 4.7097 XY= -3.1481 XZ= -4.2128 YZ= 2.1656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2012.8302 YYY= -850.4794 ZZZ= -125.6023 XYY= -679.1639 XXY= -308.3885 XXZ= -71.5396 XZZ= -651.7990 YZZ= -267.1501 YYZ= -24.8540 XYZ= -0.0882 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18470.3268 YYYY= -14758.2916 ZZZZ= -10364.9747 XXXY= 178.8677 XXXZ= -109.8130 YYYX= 176.6836 YYYZ= 969.4378 ZZZX= -85.9917 ZZZY= 1000.7114 XXYY= -5264.4047 XXZZ= -4738.4493 YYZZ= -4180.5724 XXYZ= 242.9293 YYXZ= 31.4395 ZZXY= 213.2263 N-N= 5.172112171704D+03 E-N=-1.590351395275D+04 KE= 2.362462373008D+03 Leave Link 601 at Fri Jun 17 12:30:42 2016, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 1 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 53605804 Counterpoise: doing DCBS calculation for fragment 2 NewBq=T Leave Link 122 at Fri Jun 17 12:30:42 2016, MaxMem= 2147483648 cpu: 5.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 2526 symmetry adapted cartesian basis functions of A symmetry. There are 2370 symmetry adapted basis functions of A symmetry. 2370 basis functions, 3752 primitive gaussians, 2526 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5271.5895330890 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1956217577 Hartrees. Nuclear repulsion after empirical dispersion term = 5271.3939113313 Hartrees. No density basis found on file 718. Leave Link 301 at Fri Jun 17 12:30:43 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 2370 RedAO= T EigKep= 3.27D-05 NBF= 2370 NBsUse= 2370 1.00D-06 EigRej= -1.00D+00 NBFU= 2370 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1892 1909 1920 1929 1938 MxSgAt= 166 MxSgA2= 166. Leave Link 302 at Fri Jun 17 12:31:10 2016, MaxMem= 2147483648 cpu: 214.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 17 12:31:11 2016, MaxMem= 2147483648 cpu: 8.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57237520161 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 17 12:32:11 2016, MaxMem= 2147483648 cpu: 478.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 19199506 IEndB= 19199506 NGot= 2147483648 MDV= 2134683985 LenX= 2134683985 LenY= 2128300783 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.74754648595 DIIS: error= 1.37D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.74754648595 IErMin= 1 ErrMin= 1.37D-02 ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.132 Goal= None Shift= 0.000 GapD= 0.132 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.45D-03 MaxDP=3.03D-01 OVMax= 5.07D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 7.22D-04 CP: 9.75D-01 E= -2368.44617153692 Delta-E= 0.301374949029 Rises=F Damp=T DIIS: error= 7.94D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2368.74754648595 IErMin= 2 ErrMin= 7.94D-03 ErrMax= 7.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-01 BMatP= 1.11D+00 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.94D-02 Coeff-Com: 0.319D+00 0.681D+00 Coeff-En: 0.581D+00 0.419D+00 Coeff: 0.340D+00 0.660D+00 Gap= -0.097 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=3.22D-01 DE= 3.01D-01 OVMax= 8.62D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.30D-04 CP: 9.35D-01 3.89D-01 E= -2365.90201940947 Delta-E= 2.544152127445 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2368.74754648595 IErMin= 2 ErrMin= 7.94D-03 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D+00 BMatP= 3.80D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.405D+00 0.465D+00 0.130D+00 Coeff: 0.405D+00 0.465D+00 0.130D+00 Gap= 0.011 Goal= None Shift= 0.000 RMSDP=9.24D-04 MaxDP=3.29D-01 DE= 2.54D+00 OVMax= 8.41D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 3.83D-04 CP: 9.69D-01 6.57D-01 1.25D-01 E= -2369.76688062374 Delta-E= -3.864861214268 Rises=F Damp=F DIIS: error= 5.16D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.76688062374 IErMin= 4 ErrMin= 5.16D-03 ErrMax= 5.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-01 BMatP= 3.80D-01 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.16D-02 Coeff-Com: 0.251D+00-0.203D-01 0.656D-02 0.763D+00 Coeff-En: 0.761D-01 0.000D+00 0.000D+00 0.924D+00 Coeff: 0.242D+00-0.193D-01 0.622D-02 0.771D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.12D-04 MaxDP=6.24D-02 DE=-3.86D+00 OVMax= 1.32D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.70D-04 CP: 9.75D-01 5.08D-01 1.09D-01 8.33D-01 E= -2369.87174191236 Delta-E= -0.104861288621 Rises=F Damp=F DIIS: error= 2.51D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.87174191236 IErMin= 5 ErrMin= 2.51D-03 ErrMax= 2.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 1.38D-01 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.51D-02 Coeff-Com: 0.154D+00-0.970D-01-0.100D-01 0.560D+00 0.393D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.147D+00 0.853D+00 Coeff: 0.150D+00-0.946D-01-0.978D-02 0.549D+00 0.405D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=1.32D-04 MaxDP=3.62D-02 DE=-1.05D-01 OVMax= 1.38D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 8.63D-05 CP: 9.77D-01 5.03D-01 1.08D-01 8.62D-01 4.21D-01 E= -2369.90614581678 Delta-E= -0.034403904424 Rises=F Damp=F DIIS: error= 2.11D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.90614581678 IErMin= 6 ErrMin= 2.11D-03 ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-03 BMatP= 3.57D-02 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02 Coeff-Com: 0.674D-01-0.604D-01 0.189D-02 0.273D+00 0.310D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.220D+00 0.780D+00 Coeff: 0.660D-01-0.591D-01 0.185D-02 0.267D+00 0.308D+00 0.416D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=1.37D-02 DE=-3.44D-02 OVMax= 4.58D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 4.01D-05 CP: 9.76D-01 5.06D-01 1.11D-01 8.64D-01 5.29D-01 CP: 5.69D-01 E= -2369.91421481303 Delta-E= -0.008068996247 Rises=F Damp=F DIIS: error= 8.49D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91421481303 IErMin= 7 ErrMin= 8.49D-04 ErrMax= 8.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 8.42D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.49D-03 Coeff-Com: 0.236D-01-0.313D-01 0.680D-02 0.105D+00 0.161D+00 0.332D+00 Coeff-Com: 0.403D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.208D+00 Coeff-En: 0.792D+00 Coeff: 0.234D-01-0.311D-01 0.674D-02 0.104D+00 0.160D+00 0.331D+00 Coeff: 0.406D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.70D-05 MaxDP=3.65D-03 DE=-8.07D-03 OVMax= 1.94D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 1.88D-05 CP: 9.76D-01 5.02D-01 1.14D-01 8.63D-01 5.41D-01 CP: 6.20D-01 5.43D-01 E= -2369.91638499682 Delta-E= -0.002170183785 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91638499682 IErMin= 8 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-04 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.935D-02-0.180D-01 0.442D-02 0.341D-01 0.438D-01 0.125D+00 Coeff-Com: 0.251D+00 0.550D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.597D-01 0.940D+00 Coeff: 0.932D-02-0.180D-01 0.441D-02 0.339D-01 0.437D-01 0.125D+00 Coeff: 0.250D+00 0.552D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.29D-05 MaxDP=2.31D-03 DE=-2.17D-03 OVMax= 9.42D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 9.76D-01 5.00D-01 1.16D-01 8.62D-01 5.37D-01 CP: 6.19D-01 6.61D-01 9.31D-01 E= -2369.91663088339 Delta-E= -0.000245886569 Rises=F Damp=F DIIS: error= 2.28D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91663088339 IErMin= 9 ErrMin= 2.28D-04 ErrMax= 2.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 3.16D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.28D-03 Coeff-Com: 0.286D-02-0.845D-02 0.165D-02-0.166D-03-0.234D-01-0.219D-01 Coeff-Com: 0.593D-01 0.484D+00 0.506D+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 0.241D+00 0.759D+00 Coeff: 0.285D-02-0.843D-02 0.165D-02-0.165D-03-0.233D-01-0.218D-01 Coeff: 0.592D-01 0.484D+00 0.506D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=9.80D-06 MaxDP=1.37D-03 DE=-2.46D-04 OVMax= 5.81D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 8.21D-06 CP: 9.76D-01 4.97D-01 1.17D-01 8.62D-01 5.32D-01 CP: 6.45D-01 6.74D-01 1.14D+00 9.35D-01 E= -2369.91677667667 Delta-E= -0.000145793287 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.91677667667 IErMin=10 ErrMin= 8.67D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 1.58D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.310D-02 0.350D-03-0.641D-02-0.307D-01-0.511D-01 Coeff-Com: -0.200D-01 0.232D+00 0.406D+00 0.473D+00 Coeff: 0.844D-03-0.310D-02 0.350D-03-0.641D-02-0.307D-01-0.511D-01 Coeff: -0.200D-01 0.232D+00 0.406D+00 0.473D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=7.37D-04 DE=-1.46D-04 OVMax= 2.63D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 11 Pass 1 IDiag 1: E= -2369.91554384979 Delta-E= 0.001232826879 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91554384979 IErMin= 1 ErrMin= 4.12D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-04 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.61D-06 MaxDP=7.37D-04 DE= 1.23D-03 OVMax= 4.99D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 2.93D-04 CP: 9.85D-01 E= -2369.91573717439 Delta-E= -0.000193324595 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.91573717439 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 3.13D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: 0.227D+00 0.773D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.227D+00 0.773D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.78D-03 DE=-1.93D-04 OVMax= 1.32D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 9.85D-01 1.00D+00 E= -2369.91530942315 Delta-E= 0.000427751242 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.91573717439 IErMin= 2 ErrMin= 2.18D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 7.54D-05 IDIUse=3 WtCom= 3.10D-01 WtEn= 6.90D-01 Coeff-Com: 0.555D-02 0.698D+00 0.297D+00 Coeff-En: 0.000D+00 0.762D+00 0.238D+00 Coeff: 0.172D-02 0.742D+00 0.256D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.36D-06 MaxDP=1.68D-03 DE= 4.28D-04 OVMax= 7.87D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 9.85D-01 1.00D+00 4.20D-01 E= -2369.91581076941 Delta-E= -0.000501346262 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.91581076941 IErMin= 4 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-05 BMatP= 7.54D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: -0.179D-04 0.512D+00 0.157D+00 0.331D+00 Coeff-En: 0.000D+00 0.260D+00 0.000D+00 0.740D+00 Coeff: -0.179D-04 0.512D+00 0.157D+00 0.331D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.74D-04 DE=-5.01D-04 OVMax= 1.71D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 6.50D-07 CP: 9.85D-01 1.00D+00 3.02D-01 5.39D-01 E= -2369.91583254005 Delta-E= -0.000021770643 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91583254005 IErMin= 5 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.348D-03 0.320D+00 0.929D-01 0.237D+00 0.351D+00 Coeff: -0.348D-03 0.320D+00 0.929D-01 0.237D+00 0.351D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.76D-05 DE=-2.18D-05 OVMax= 2.18D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 9.85D-01 1.00D+00 2.99D-01 5.68D-01 7.66D-01 E= -2369.91583282998 Delta-E= -0.000000289922 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91583282998 IErMin= 6 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-08 BMatP= 2.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.157D+00 0.445D-01 0.123D+00 0.249D+00 0.427D+00 Coeff: -0.224D-03 0.157D+00 0.445D-01 0.123D+00 0.249D+00 0.427D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=2.63D-05 DE=-2.90D-07 OVMax= 1.16D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 9.74D-08 CP: 9.85D-01 1.00D+00 3.01D-01 5.59D-01 7.78D-01 CP: 7.89D-01 E= -2369.91583285226 Delta-E= -0.000000022286 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91583285226 IErMin= 7 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 2.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.619D-01 0.172D-01 0.501D-01 0.121D+00 0.323D+00 Coeff-Com: 0.427D+00 Coeff: -0.108D-03 0.619D-01 0.172D-01 0.501D-01 0.121D+00 0.323D+00 Coeff: 0.427D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.13D-08 MaxDP=1.45D-05 DE=-2.23D-08 OVMax= 5.85D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 3.33D-08 CP: 9.85D-01 1.00D+00 3.00D-01 5.60D-01 7.89D-01 CP: 8.36D-01 6.77D-01 E= -2369.91583285850 Delta-E= -0.000000006244 Rises=F Damp=F DIIS: error= 5.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91583285850 IErMin= 8 ErrMin= 5.21D-07 ErrMax= 5.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-10 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.106D-01 0.274D-02 0.976D-02 0.348D-01 0.147D+00 Coeff-Com: 0.324D+00 0.471D+00 Coeff: -0.302D-04 0.106D-01 0.274D-02 0.976D-02 0.348D-01 0.147D+00 Coeff: 0.324D+00 0.471D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.80D-08 MaxDP=6.58D-06 DE=-6.24D-09 OVMax= 1.19D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 9.85D-01 1.00D+00 3.00D-01 5.63D-01 7.92D-01 CP: 8.45D-01 7.21D-01 6.46D-01 E= -2369.91583285951 Delta-E= -0.000000001001 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91583285951 IErMin= 9 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 9.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-04 0.148D-02 0.255D-03 0.200D-02 0.125D-01 0.690D-01 Coeff-Com: 0.181D+00 0.324D+00 0.410D+00 Coeff: -0.106D-04 0.148D-02 0.255D-03 0.200D-02 0.125D-01 0.690D-01 Coeff: 0.181D+00 0.324D+00 0.410D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.07D-09 MaxDP=1.45D-06 DE=-1.00D-09 OVMax= 3.24D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 3.55D-09 CP: 9.85D-01 1.00D+00 3.00D-01 5.63D-01 7.93D-01 CP: 8.44D-01 7.26D-01 6.47D-01 6.78D-01 E= -2369.91583285934 Delta-E= 0.000000000170 Rises=F Damp=F DIIS: error= 6.34D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2369.91583285951 IErMin=10 ErrMin= 6.34D-08 ErrMax= 6.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.305D-05-0.557D-03-0.241D-03-0.138D-04 0.391D-02 0.274D-01 Coeff-Com: 0.799D-01 0.158D+00 0.275D+00 0.456D+00 Coeff: -0.305D-05-0.557D-03-0.241D-03-0.138D-04 0.391D-02 0.274D-01 Coeff: 0.799D-01 0.158D+00 0.275D+00 0.456D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.77D-09 MaxDP=2.83D-07 DE= 1.70D-10 OVMax= 1.00D-06 SCF Done: E(RB97D) = -2369.91583286 A.U. after 20 cycles NFock= 20 Conv=0.18D-08 -V/T= 2.0031 KE= 2.362501833454D+03 PE=-1.610216543545D+04 EE= 6.098353857804D+03 Leave Link 502 at Fri Jun 17 13:17:17 2016, MaxMem= 2147483648 cpu: 21558.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25655 -76.24716 -65.36716 -9.91562 -9.91387 Alpha occ. eigenvalues -- -9.91363 -9.91326 -9.91236 -9.91119 -9.90954 Alpha occ. eigenvalues -- -9.90840 -9.90763 -9.90745 -9.90500 -9.90425 Alpha occ. eigenvalues -- -9.90276 -9.90263 -9.90181 -9.90049 -9.89820 Alpha occ. eigenvalues -- -9.89813 -9.89807 -9.89472 -9.89467 -9.89390 Alpha occ. eigenvalues -- -9.89308 -9.89233 -9.89191 -9.89150 -9.89024 Alpha occ. eigenvalues -- -9.88914 -9.88823 -9.88818 -9.88776 -9.88585 Alpha occ. eigenvalues -- -9.88516 -9.88438 -9.88357 -9.88298 -6.33039 Alpha occ. eigenvalues -- -6.32184 -5.07354 -4.55459 -4.55335 -4.55063 Alpha occ. eigenvalues -- -4.54635 -4.54488 -4.54145 -3.49336 -3.48785 Alpha occ. eigenvalues -- -3.48526 -0.78738 -0.78643 -0.78061 -0.77639 Alpha occ. eigenvalues -- -0.71618 -0.71479 -0.71270 -0.71165 -0.70674 Alpha occ. eigenvalues -- -0.70530 -0.70335 -0.70115 -0.63702 -0.63484 Alpha occ. eigenvalues -- -0.63425 -0.63220 -0.62975 -0.62640 -0.61345 Alpha occ. eigenvalues -- -0.61285 -0.61248 -0.61025 -0.60727 -0.60378 Alpha occ. eigenvalues -- -0.55584 -0.54601 -0.51767 -0.51695 -0.51182 Alpha occ. eigenvalues -- -0.51014 -0.50938 -0.50707 -0.49388 -0.48559 Alpha occ. eigenvalues -- -0.44295 -0.43602 -0.43486 -0.43246 -0.42596 Alpha occ. eigenvalues -- -0.42309 -0.42030 -0.40665 -0.39475 -0.38770 Alpha occ. eigenvalues -- -0.38418 -0.38171 -0.37986 -0.37881 -0.37590 Alpha occ. eigenvalues -- -0.37532 -0.37139 -0.37036 -0.36935 -0.36715 Alpha occ. eigenvalues -- -0.36560 -0.36522 -0.36254 -0.35953 -0.35800 Alpha occ. eigenvalues -- -0.35636 -0.35554 -0.35503 -0.35341 -0.35089 Alpha occ. eigenvalues -- -0.34992 -0.34863 -0.34824 -0.34703 -0.34588 Alpha occ. eigenvalues -- -0.34422 -0.34138 -0.33391 -0.33200 -0.32387 Alpha occ. eigenvalues -- -0.32190 -0.31684 -0.31584 -0.31435 -0.30405 Alpha occ. eigenvalues -- -0.30221 -0.29744 -0.29604 -0.29463 -0.29110 Alpha occ. eigenvalues -- -0.28951 -0.28846 -0.28403 -0.27585 -0.27529 Alpha occ. eigenvalues -- -0.26568 -0.23201 -0.22376 -0.21152 -0.21086 Alpha occ. eigenvalues -- -0.20794 -0.20760 -0.20543 -0.20170 -0.19599 Alpha occ. eigenvalues -- -0.17127 -0.14879 Alpha virt. eigenvalues -- -0.10273 -0.04921 -0.04488 -0.03804 -0.03518 Alpha virt. eigenvalues -- -0.03075 -0.02790 -0.02491 -0.02040 -0.00566 Alpha virt. eigenvalues -- 0.00588 0.00776 0.01918 0.02067 0.02296 Alpha virt. eigenvalues -- 0.02636 0.03602 0.03935 0.04070 0.04285 Alpha virt. eigenvalues -- 0.04489 0.04748 0.04915 0.05212 0.05411 Alpha virt. eigenvalues -- 0.05556 0.05868 0.06038 0.06451 0.06741 Alpha virt. eigenvalues -- 0.06777 0.06979 0.07265 0.07451 0.07702 Alpha virt. eigenvalues -- 0.07984 0.08104 0.08206 0.08247 0.08357 Alpha virt. eigenvalues -- 0.08848 0.08999 0.09074 0.09436 0.09553 Alpha virt. eigenvalues -- 0.09771 0.09922 0.10110 0.10257 0.10471 Alpha virt. eigenvalues -- 0.10705 0.10901 0.11094 0.11228 0.11469 Alpha virt. eigenvalues -- 0.11702 0.11898 0.12014 0.12208 0.12315 Alpha virt. eigenvalues -- 0.12424 0.12738 0.12845 0.13034 0.13044 Alpha virt. eigenvalues -- 0.13272 0.13388 0.13739 0.13839 0.14060 Alpha virt. eigenvalues -- 0.14291 0.14605 0.14659 0.15013 0.15090 Alpha virt. eigenvalues -- 0.15355 0.15488 0.15892 0.15996 0.16177 Alpha virt. eigenvalues -- 0.16314 0.16518 0.16602 0.16691 0.17119 Alpha virt. eigenvalues -- 0.17231 0.17381 0.17782 0.17948 0.18225 Alpha virt. eigenvalues -- 0.18323 0.18685 0.18775 0.19141 0.19187 Alpha virt. eigenvalues -- 0.19468 0.19512 0.19606 0.19920 0.20046 Alpha virt. eigenvalues -- 0.20065 0.20168 0.20524 0.20730 0.20948 Alpha virt. eigenvalues -- 0.21102 0.21246 0.21329 0.21469 0.21705 Alpha virt. eigenvalues -- 0.21751 0.22295 0.22411 0.22494 0.22701 Alpha virt. eigenvalues -- 0.22835 0.23138 0.23211 0.23465 0.24101 Alpha virt. eigenvalues -- 0.24208 0.24326 0.24422 0.24652 0.24847 Alpha virt. eigenvalues -- 0.24987 0.25203 0.25373 0.25464 0.25687 Alpha virt. eigenvalues -- 0.25805 0.26034 0.26284 0.26336 0.26628 Alpha virt. eigenvalues -- 0.26754 0.27006 0.27133 0.27308 0.27374 Alpha virt. eigenvalues -- 0.27551 0.27814 0.27947 0.28084 0.28253 Alpha virt. eigenvalues -- 0.28523 0.28656 0.28847 0.29033 0.29077 Alpha virt. eigenvalues -- 0.29308 0.29340 0.29517 0.29712 0.29877 Alpha virt. eigenvalues -- 0.30097 0.30241 0.30330 0.30371 0.30565 Alpha virt. eigenvalues -- 0.30668 0.30760 0.31009 0.31093 0.31454 Alpha virt. eigenvalues -- 0.31533 0.31668 0.31763 0.32030 0.32329 Alpha virt. eigenvalues -- 0.32454 0.32658 0.32798 0.32972 0.32995 Alpha virt. eigenvalues -- 0.33254 0.33469 0.33756 0.33882 0.34116 Alpha virt. eigenvalues -- 0.34302 0.34419 0.34561 0.34781 0.34888 Alpha virt. eigenvalues -- 0.35076 0.35197 0.35558 0.35957 0.36189 Alpha virt. eigenvalues -- 0.36206 0.36466 0.36517 0.36732 0.37036 Alpha virt. eigenvalues -- 0.37199 0.37431 0.37894 0.37944 0.37953 Alpha virt. eigenvalues -- 0.38080 0.38345 0.38533 0.38818 0.39053 Alpha virt. eigenvalues -- 0.39093 0.39225 0.39260 0.39592 0.39773 Alpha virt. eigenvalues -- 0.40040 0.40246 0.40394 0.40471 0.40549 Alpha virt. eigenvalues -- 0.40852 0.41006 0.41073 0.41202 0.41251 Alpha virt. eigenvalues -- 0.41387 0.41608 0.41805 0.42021 0.42237 Alpha virt. eigenvalues -- 0.42411 0.42652 0.42700 0.42826 0.42947 Alpha virt. eigenvalues -- 0.43166 0.43364 0.43577 0.43859 0.44002 Alpha virt. eigenvalues -- 0.44158 0.44276 0.44462 0.44701 0.44838 Alpha virt. eigenvalues -- 0.44894 0.44994 0.45229 0.45435 0.45630 Alpha virt. eigenvalues -- 0.45725 0.45842 0.46058 0.46238 0.46405 Alpha virt. eigenvalues -- 0.46622 0.46754 0.47055 0.47283 0.47346 Alpha virt. eigenvalues -- 0.47559 0.47677 0.47819 0.48005 0.48029 Alpha virt. eigenvalues -- 0.48223 0.48435 0.48561 0.48614 0.48897 Alpha virt. eigenvalues -- 0.48977 0.49316 0.49402 0.49536 0.49569 Alpha virt. eigenvalues -- 0.49903 0.50054 0.50081 0.50149 0.50398 Alpha virt. eigenvalues -- 0.50713 0.50737 0.50809 0.51218 0.51268 Alpha virt. eigenvalues -- 0.51477 0.51649 0.51704 0.51819 0.51893 Alpha virt. eigenvalues -- 0.52238 0.52293 0.52560 0.52601 0.52649 Alpha virt. eigenvalues -- 0.52752 0.52913 0.53012 0.53271 0.53392 Alpha virt. eigenvalues -- 0.53461 0.53630 0.53710 0.53770 0.53961 Alpha virt. eigenvalues -- 0.54107 0.54389 0.54554 0.54684 0.54928 Alpha virt. eigenvalues -- 0.54975 0.55088 0.55233 0.55299 0.55582 Alpha virt. eigenvalues -- 0.55699 0.55969 0.56085 0.56144 0.56316 Alpha virt. eigenvalues -- 0.56581 0.56631 0.56771 0.57020 0.57109 Alpha virt. eigenvalues -- 0.57215 0.57373 0.57522 0.57633 0.57811 Alpha virt. eigenvalues -- 0.57892 0.58024 0.58143 0.58207 0.58479 Alpha virt. eigenvalues -- 0.58836 0.58851 0.59003 0.59225 0.59360 Alpha virt. eigenvalues -- 0.59625 0.59787 0.59837 0.60120 0.60206 Alpha virt. eigenvalues -- 0.60436 0.60473 0.60607 0.60772 0.60907 Alpha virt. eigenvalues -- 0.61015 0.61196 0.61415 0.61505 0.61739 Alpha virt. eigenvalues -- 0.61887 0.62027 0.62125 0.62271 0.62543 Alpha virt. eigenvalues -- 0.62624 0.62825 0.63018 0.63156 0.63254 Alpha virt. eigenvalues -- 0.63559 0.63850 0.63962 0.64160 0.64180 Alpha virt. eigenvalues -- 0.64197 0.64650 0.64843 0.65009 0.65152 Alpha virt. eigenvalues -- 0.65175 0.65356 0.65548 0.65753 0.65911 Alpha virt. eigenvalues -- 0.66185 0.66363 0.66570 0.66766 0.66818 Alpha virt. eigenvalues -- 0.67152 0.67223 0.67543 0.67551 0.67766 Alpha virt. eigenvalues -- 0.68009 0.68165 0.68353 0.68492 0.68628 Alpha virt. eigenvalues -- 0.68769 0.68995 0.69127 0.69263 0.69663 Alpha virt. eigenvalues -- 0.69768 0.69892 0.69993 0.70265 0.70429 Alpha virt. eigenvalues -- 0.70519 0.70674 0.70727 0.71054 0.71166 Alpha virt. eigenvalues -- 0.71232 0.71537 0.71772 0.71916 0.72178 Alpha virt. eigenvalues -- 0.72468 0.72646 0.72832 0.72930 0.73012 Alpha virt. eigenvalues -- 0.73256 0.73382 0.73757 0.73863 0.73986 Alpha virt. eigenvalues -- 0.74247 0.74406 0.74623 0.74872 0.75070 Alpha virt. eigenvalues -- 0.75183 0.75197 0.75660 0.75738 0.76000 Alpha virt. eigenvalues -- 0.76054 0.76308 0.76503 0.76541 0.76659 Alpha virt. eigenvalues -- 0.76887 0.77168 0.77422 0.77641 0.77893 Alpha virt. eigenvalues -- 0.77961 0.78061 0.78347 0.78425 0.78608 Alpha virt. eigenvalues -- 0.78702 0.79042 0.79154 0.79579 0.79633 Alpha virt. eigenvalues -- 0.79877 0.80192 0.80491 0.80569 0.80754 Alpha virt. eigenvalues -- 0.80816 0.81027 0.81319 0.81464 0.81697 Alpha virt. eigenvalues -- 0.82053 0.82202 0.82387 0.82530 0.82630 Alpha virt. eigenvalues -- 0.83028 0.83077 0.83287 0.83468 0.83582 Alpha virt. eigenvalues -- 0.83766 0.83899 0.84259 0.84384 0.84581 Alpha virt. eigenvalues -- 0.84964 0.85137 0.85599 0.85748 0.85955 Alpha virt. eigenvalues -- 0.86072 0.86111 0.86425 0.86572 0.86681 Alpha virt. eigenvalues -- 0.86801 0.87011 0.87248 0.87700 0.87791 Alpha virt. eigenvalues -- 0.87954 0.88118 0.88291 0.88329 0.88513 Alpha virt. eigenvalues -- 0.88845 0.88953 0.89387 0.89574 0.89727 Alpha virt. eigenvalues -- 0.89998 0.90066 0.90199 0.90823 0.90869 Alpha virt. eigenvalues -- 0.91047 0.91092 0.91409 0.91587 0.91840 Alpha virt. eigenvalues -- 0.92011 0.92105 0.92285 0.92480 0.92856 Alpha virt. eigenvalues -- 0.93092 0.93245 0.93442 0.93566 0.93596 Alpha virt. eigenvalues -- 0.93934 0.94191 0.94279 0.94421 0.94683 Alpha virt. eigenvalues -- 0.94852 0.95015 0.95242 0.95548 0.95633 Alpha virt. eigenvalues -- 0.95905 0.96019 0.96297 0.96473 0.96661 Alpha virt. eigenvalues -- 0.96914 0.97052 0.97412 0.97577 0.97642 Alpha virt. eigenvalues -- 0.97912 0.98033 0.98315 0.98536 0.98788 Alpha virt. eigenvalues -- 0.98847 0.98910 0.99337 0.99419 0.99727 Alpha virt. eigenvalues -- 0.99891 1.00066 1.00228 1.00536 1.00586 Alpha virt. eigenvalues -- 1.00694 1.00817 1.01011 1.01248 1.01509 Alpha virt. eigenvalues -- 1.01646 1.01862 1.02012 1.02145 1.02557 Alpha virt. eigenvalues -- 1.02658 1.02924 1.03022 1.03292 1.03432 Alpha virt. eigenvalues -- 1.03673 1.03920 1.04139 1.04371 1.04484 Alpha virt. eigenvalues -- 1.04765 1.05103 1.05177 1.05387 1.05615 Alpha virt. eigenvalues -- 1.05773 1.06054 1.06107 1.06399 1.06565 Alpha virt. eigenvalues -- 1.07026 1.07224 1.07401 1.07491 1.07719 Alpha virt. eigenvalues -- 1.08083 1.08366 1.08540 1.08802 1.08941 Alpha virt. eigenvalues -- 1.09233 1.09460 1.09568 1.09589 1.09892 Alpha virt. eigenvalues -- 1.10095 1.10166 1.10463 1.10653 1.11038 Alpha virt. eigenvalues -- 1.11302 1.11374 1.11591 1.11799 1.12145 Alpha virt. eigenvalues -- 1.12272 1.12528 1.12613 1.12874 1.13088 Alpha virt. eigenvalues -- 1.13214 1.13413 1.13902 1.14004 1.14257 Alpha virt. eigenvalues -- 1.14337 1.14470 1.14794 1.14875 1.15160 Alpha virt. eigenvalues -- 1.15490 1.15533 1.15933 1.16033 1.16144 Alpha virt. eigenvalues -- 1.16274 1.16614 1.16786 1.16818 1.17062 Alpha virt. eigenvalues -- 1.17250 1.17401 1.17513 1.17797 1.18150 Alpha virt. eigenvalues -- 1.18180 1.18425 1.18639 1.18759 1.18907 Alpha virt. eigenvalues -- 1.19040 1.19130 1.19269 1.19514 1.19652 Alpha virt. eigenvalues -- 1.19781 1.20025 1.20129 1.20408 1.20501 Alpha virt. eigenvalues -- 1.20944 1.20997 1.21114 1.21480 1.21686 Alpha virt. eigenvalues -- 1.21744 1.22091 1.22203 1.22242 1.22415 Alpha virt. eigenvalues -- 1.22619 1.22813 1.22997 1.23334 1.23637 Alpha virt. eigenvalues -- 1.23792 1.23866 1.24128 1.24274 1.24398 Alpha virt. eigenvalues -- 1.24728 1.24835 1.24966 1.25067 1.25283 Alpha virt. eigenvalues -- 1.25394 1.25738 1.25814 1.26036 1.26224 Alpha virt. eigenvalues -- 1.26370 1.26548 1.26676 1.26975 1.27374 Alpha virt. eigenvalues -- 1.27495 1.27550 1.27817 1.27917 1.28147 Alpha virt. eigenvalues -- 1.28269 1.28515 1.28618 1.28687 1.28889 Alpha virt. eigenvalues -- 1.29015 1.29213 1.29435 1.29761 1.29957 Alpha virt. eigenvalues -- 1.30006 1.30125 1.30424 1.30463 1.30670 Alpha virt. eigenvalues -- 1.30954 1.31123 1.31223 1.31435 1.31922 Alpha virt. eigenvalues -- 1.31939 1.32149 1.32263 1.32396 1.32692 Alpha virt. eigenvalues -- 1.32835 1.33079 1.33226 1.33435 1.33601 Alpha virt. eigenvalues -- 1.33870 1.34055 1.34089 1.34303 1.34558 Alpha virt. eigenvalues -- 1.34731 1.34984 1.35339 1.35449 1.35500 Alpha virt. eigenvalues -- 1.35662 1.36072 1.36145 1.36375 1.36509 Alpha virt. eigenvalues -- 1.36699 1.36906 1.37223 1.37302 1.37342 Alpha virt. eigenvalues -- 1.37664 1.37833 1.38016 1.38238 1.38378 Alpha virt. eigenvalues -- 1.38731 1.38997 1.39054 1.39125 1.39204 Alpha virt. eigenvalues -- 1.39418 1.39512 1.39830 1.39953 1.39999 Alpha virt. eigenvalues -- 1.40157 1.40276 1.40410 1.40698 1.40754 Alpha virt. eigenvalues -- 1.40950 1.41170 1.41563 1.41763 1.41803 Alpha virt. eigenvalues -- 1.41965 1.42300 1.42379 1.42551 1.42606 Alpha virt. eigenvalues -- 1.42912 1.43022 1.43208 1.43407 1.43662 Alpha virt. eigenvalues -- 1.43684 1.43840 1.43996 1.44084 1.44226 Alpha virt. eigenvalues -- 1.44589 1.44703 1.44855 1.45070 1.45403 Alpha virt. eigenvalues -- 1.45466 1.45570 1.45805 1.45908 1.46088 Alpha virt. eigenvalues -- 1.46362 1.46456 1.46675 1.46823 1.47049 Alpha virt. eigenvalues -- 1.47131 1.47412 1.47467 1.47679 1.47911 Alpha virt. eigenvalues -- 1.48130 1.48332 1.48630 1.48753 1.48899 Alpha virt. eigenvalues -- 1.49199 1.49368 1.49763 1.49840 1.50328 Alpha virt. eigenvalues -- 1.50445 1.50718 1.50793 1.50949 1.51091 Alpha virt. eigenvalues -- 1.51219 1.51575 1.51776 1.51911 1.52136 Alpha virt. eigenvalues -- 1.52493 1.52738 1.52892 1.53102 1.53291 Alpha virt. eigenvalues -- 1.53583 1.53703 1.54054 1.54154 1.54533 Alpha virt. eigenvalues -- 1.54742 1.54833 1.54984 1.55074 1.55301 Alpha virt. eigenvalues -- 1.55681 1.55789 1.56023 1.56105 1.56481 Alpha virt. eigenvalues -- 1.56771 1.56976 1.57126 1.57406 1.57614 Alpha virt. eigenvalues -- 1.57714 1.57988 1.58354 1.58454 1.58597 Alpha virt. eigenvalues -- 1.58782 1.58866 1.59374 1.59470 1.59710 Alpha virt. eigenvalues -- 1.60035 1.60146 1.60424 1.60646 1.60929 Alpha virt. eigenvalues -- 1.61363 1.61584 1.61825 1.62165 1.62176 Alpha virt. eigenvalues -- 1.62360 1.62429 1.62606 1.62786 1.63120 Alpha virt. eigenvalues -- 1.63243 1.63481 1.63646 1.63931 1.64391 Alpha virt. eigenvalues -- 1.64517 1.64567 1.64686 1.65071 1.65156 Alpha virt. eigenvalues -- 1.65482 1.65649 1.65901 1.65969 1.66457 Alpha virt. eigenvalues -- 1.66581 1.66689 1.66980 1.67208 1.67507 Alpha virt. eigenvalues -- 1.67600 1.68047 1.68186 1.68431 1.68723 Alpha virt. eigenvalues -- 1.68868 1.69069 1.69214 1.69436 1.69711 Alpha virt. eigenvalues -- 1.69922 1.70198 1.70526 1.70752 1.70987 Alpha virt. eigenvalues -- 1.71155 1.71349 1.71674 1.72009 1.72059 Alpha virt. eigenvalues -- 1.72444 1.72505 1.72572 1.72848 1.73010 Alpha virt. eigenvalues -- 1.73244 1.73640 1.73767 1.73894 1.74133 Alpha virt. eigenvalues -- 1.74187 1.74294 1.74395 1.74802 1.74818 Alpha virt. eigenvalues -- 1.75156 1.75229 1.75329 1.75386 1.75652 Alpha virt. eigenvalues -- 1.75839 1.76626 1.76735 1.76938 1.77132 Alpha virt. eigenvalues -- 1.77329 1.77469 1.77526 1.77827 1.77978 Alpha virt. eigenvalues -- 1.78245 1.78680 1.78738 1.79034 1.79199 Alpha virt. eigenvalues -- 1.79283 1.79729 1.79916 1.80334 1.80446 Alpha virt. eigenvalues -- 1.80530 1.80748 1.80788 1.81095 1.81430 Alpha virt. eigenvalues -- 1.81753 1.81834 1.82066 1.82199 1.82612 Alpha virt. eigenvalues -- 1.82652 1.82920 1.83141 1.83307 1.83486 Alpha virt. eigenvalues -- 1.83652 1.83939 1.84277 1.84474 1.84544 Alpha virt. eigenvalues -- 1.84816 1.84879 1.85070 1.85149 1.85686 Alpha virt. eigenvalues -- 1.85904 1.86074 1.86104 1.86495 1.86533 Alpha virt. eigenvalues -- 1.86824 1.87032 1.87211 1.87454 1.87502 Alpha virt. eigenvalues -- 1.87906 1.88020 1.88284 1.88522 1.88568 Alpha virt. eigenvalues -- 1.88761 1.88877 1.89129 1.89187 1.89696 Alpha virt. eigenvalues -- 1.89913 1.90014 1.90200 1.90318 1.90619 Alpha virt. eigenvalues -- 1.91000 1.91105 1.91313 1.91567 1.91773 Alpha virt. eigenvalues -- 1.91913 1.92319 1.92387 1.92656 1.92830 Alpha virt. eigenvalues -- 1.93138 1.93522 1.93689 1.93969 1.94137 Alpha virt. eigenvalues -- 1.94324 1.94460 1.94728 1.95024 1.95194 Alpha virt. eigenvalues -- 1.95365 1.95507 1.95790 1.96040 1.96134 Alpha virt. eigenvalues -- 1.96467 1.96711 1.96906 1.97135 1.97396 Alpha virt. eigenvalues -- 1.97739 1.98133 1.98387 1.98567 1.98877 Alpha virt. eigenvalues -- 1.99013 1.99289 1.99589 1.99922 2.00034 Alpha virt. eigenvalues -- 2.00751 2.01027 2.01456 2.01560 2.01658 Alpha virt. eigenvalues -- 2.02643 2.02795 2.03160 2.03572 2.03906 Alpha virt. eigenvalues -- 2.04068 2.04681 2.05179 2.05186 2.05764 Alpha virt. eigenvalues -- 2.06370 2.06688 2.06977 2.07276 2.07473 Alpha virt. eigenvalues -- 2.08371 2.08547 2.09139 2.09253 2.09593 Alpha virt. eigenvalues -- 2.09698 2.09913 2.10413 2.10466 2.10794 Alpha virt. eigenvalues -- 2.10840 2.11046 2.11354 2.11647 2.11811 Alpha virt. eigenvalues -- 2.11845 2.12164 2.12353 2.12733 2.12992 Alpha virt. eigenvalues -- 2.13077 2.13379 2.13478 2.13862 2.13937 Alpha virt. eigenvalues -- 2.14252 2.14372 2.14575 2.14803 2.15076 Alpha virt. eigenvalues -- 2.15310 2.15556 2.15678 2.15753 2.15938 Alpha virt. eigenvalues -- 2.16008 2.16427 2.16532 2.16693 2.16747 Alpha virt. eigenvalues -- 2.17105 2.17512 2.17650 2.18074 2.18081 Alpha virt. eigenvalues -- 2.18434 2.18793 2.18863 2.19133 2.19399 Alpha virt. eigenvalues -- 2.19655 2.19971 2.20048 2.20456 2.20687 Alpha virt. eigenvalues -- 2.21013 2.21082 2.21411 2.21501 2.22215 Alpha virt. eigenvalues -- 2.22380 2.22560 2.22721 2.23120 2.23384 Alpha virt. eigenvalues -- 2.23489 2.23785 2.23920 2.24494 2.24648 Alpha virt. eigenvalues -- 2.24753 2.25165 2.25433 2.25560 2.25900 Alpha virt. eigenvalues -- 2.26493 2.26518 2.26684 2.27009 2.27081 Alpha virt. eigenvalues -- 2.27317 2.27889 2.28031 2.28358 2.28563 Alpha virt. eigenvalues -- 2.28779 2.28947 2.29240 2.29432 2.29519 Alpha virt. eigenvalues -- 2.29576 2.29958 2.30142 2.30292 2.31172 Alpha virt. eigenvalues -- 2.31291 2.31706 2.32269 2.32559 2.32816 Alpha virt. eigenvalues -- 2.33510 2.33743 2.34300 2.34540 2.34696 Alpha virt. eigenvalues -- 2.35183 2.35345 2.35447 2.36208 2.36553 Alpha virt. eigenvalues -- 2.36766 2.37017 2.37303 2.37567 2.37971 Alpha virt. eigenvalues -- 2.38180 2.38517 2.38682 2.38880 2.38954 Alpha virt. eigenvalues -- 2.39158 2.39461 2.39894 2.40098 2.40397 Alpha virt. eigenvalues -- 2.40629 2.40979 2.41203 2.41426 2.41726 Alpha virt. eigenvalues -- 2.42086 2.42612 2.42831 2.42932 2.43215 Alpha virt. eigenvalues -- 2.43771 2.44086 2.44295 2.44612 2.45012 Alpha virt. eigenvalues -- 2.45251 2.45456 2.45711 2.45942 2.46166 Alpha virt. eigenvalues -- 2.46520 2.46656 2.46789 2.47115 2.47218 Alpha virt. eigenvalues -- 2.47407 2.47845 2.48116 2.48506 2.48629 Alpha virt. eigenvalues -- 2.48935 2.49289 2.49435 2.49746 2.49901 Alpha virt. eigenvalues -- 2.50516 2.50858 2.51360 2.51463 2.51946 Alpha virt. eigenvalues -- 2.52332 2.52663 2.52848 2.53298 2.53589 Alpha virt. eigenvalues -- 2.53692 2.54260 2.54291 2.54676 2.54977 Alpha virt. eigenvalues -- 2.55343 2.55424 2.55563 2.55843 2.56455 Alpha virt. eigenvalues -- 2.56511 2.56632 2.57168 2.57263 2.57369 Alpha virt. eigenvalues -- 2.57504 2.57674 2.58102 2.58336 2.58403 Alpha virt. eigenvalues -- 2.58494 2.59037 2.59352 2.59941 2.60064 Alpha virt. eigenvalues -- 2.60374 2.60655 2.60717 2.60921 2.61595 Alpha virt. eigenvalues -- 2.61634 2.62087 2.62458 2.63020 2.63215 Alpha virt. eigenvalues -- 2.63626 2.63825 2.64471 2.64631 2.64997 Alpha virt. eigenvalues -- 2.65126 2.66220 2.66622 2.66855 2.67240 Alpha virt. eigenvalues -- 2.67491 2.68035 2.68219 2.68290 2.68431 Alpha virt. eigenvalues -- 2.68990 2.69517 2.69833 2.69862 2.70399 Alpha virt. eigenvalues -- 2.70520 2.71355 2.71568 2.71804 2.72377 Alpha virt. eigenvalues -- 2.72846 2.73006 2.73322 2.73716 2.73914 Alpha virt. eigenvalues -- 2.74723 2.74867 2.75120 2.75625 2.75997 Alpha virt. eigenvalues -- 2.76156 2.77293 2.78147 2.78895 2.78973 Alpha virt. eigenvalues -- 2.79721 2.80079 2.80419 2.80548 2.80878 Alpha virt. eigenvalues -- 2.81647 2.82154 2.82490 2.82932 2.83543 Alpha virt. eigenvalues -- 2.83671 2.84032 2.84261 2.84790 2.85258 Alpha virt. eigenvalues -- 2.85426 2.85853 2.86138 2.86399 2.87092 Alpha virt. eigenvalues -- 2.87613 2.87749 2.88023 2.88292 2.88899 Alpha virt. eigenvalues -- 2.89064 2.89284 2.89774 2.90551 2.91128 Alpha virt. eigenvalues -- 2.91644 2.92520 2.92837 2.93163 2.93503 Alpha virt. eigenvalues -- 2.93912 2.94493 2.94582 2.94832 2.95265 Alpha virt. eigenvalues -- 2.95462 2.95747 2.96549 2.96749 2.96994 Alpha virt. eigenvalues -- 2.97325 2.97820 2.98186 2.98329 2.98697 Alpha virt. eigenvalues -- 2.99078 2.99371 2.99482 2.99629 2.99772 Alpha virt. eigenvalues -- 3.00352 3.00678 3.01151 3.01258 3.01505 Alpha virt. eigenvalues -- 3.01961 3.02308 3.02762 3.03185 3.03275 Alpha virt. eigenvalues -- 3.03354 3.03724 3.04184 3.04385 3.04973 Alpha virt. eigenvalues -- 3.05270 3.05332 3.05584 3.06014 3.06074 Alpha virt. eigenvalues -- 3.06356 3.06761 3.06978 3.07159 3.07408 Alpha virt. eigenvalues -- 3.07935 3.08239 3.08661 3.08851 3.08887 Alpha virt. eigenvalues -- 3.09257 3.09298 3.09766 3.09967 3.10030 Alpha virt. eigenvalues -- 3.10334 3.10917 3.11169 3.11366 3.11560 Alpha virt. eigenvalues -- 3.12110 3.12360 3.12696 3.12857 3.13142 Alpha virt. eigenvalues -- 3.13517 3.14012 3.14494 3.14843 3.15560 Alpha virt. eigenvalues -- 3.16108 3.16547 3.17004 3.17106 3.17395 Alpha virt. eigenvalues -- 3.17976 3.18097 3.18495 3.18801 3.19226 Alpha virt. eigenvalues -- 3.19499 3.20005 3.20224 3.20460 3.21102 Alpha virt. eigenvalues -- 3.21256 3.21916 3.22165 3.22269 3.22465 Alpha virt. eigenvalues -- 3.23022 3.23380 3.23901 3.23943 3.24105 Alpha virt. eigenvalues -- 3.24298 3.24577 3.24735 3.25054 3.25410 Alpha virt. eigenvalues -- 3.25719 3.26016 3.26081 3.26413 3.26691 Alpha virt. eigenvalues -- 3.26957 3.27279 3.27817 3.28011 3.28534 Alpha virt. eigenvalues -- 3.28847 3.29360 3.29531 3.29849 3.30358 Alpha virt. eigenvalues -- 3.30531 3.31056 3.31125 3.31643 3.31722 Alpha virt. eigenvalues -- 3.32211 3.32680 3.33011 3.33449 3.33504 Alpha virt. eigenvalues -- 3.33982 3.34571 3.34895 3.35292 3.35500 Alpha virt. eigenvalues -- 3.35706 3.36320 3.36479 3.36603 3.36725 Alpha virt. eigenvalues -- 3.36895 3.37005 3.37032 3.37384 3.37656 Alpha virt. eigenvalues -- 3.37809 3.38017 3.38253 3.38376 3.38782 Alpha virt. eigenvalues -- 3.38868 3.38935 3.39311 3.39444 3.39566 Alpha virt. eigenvalues -- 3.39781 3.40351 3.40627 3.40943 3.41114 Alpha virt. eigenvalues -- 3.41462 3.41592 3.41698 3.42022 3.42083 Alpha virt. eigenvalues -- 3.42225 3.42392 3.42547 3.42831 3.43046 Alpha virt. eigenvalues -- 3.43487 3.43589 3.43795 3.43903 3.44350 Alpha virt. eigenvalues -- 3.44448 3.44714 3.44920 3.45094 3.45663 Alpha virt. eigenvalues -- 3.45742 3.45827 3.46172 3.46463 3.46688 Alpha virt. eigenvalues -- 3.46827 3.46998 3.47181 3.47337 3.47601 Alpha virt. eigenvalues -- 3.47774 3.47939 3.48127 3.48223 3.48773 Alpha virt. eigenvalues -- 3.48856 3.49082 3.49191 3.49514 3.49570 Alpha virt. eigenvalues -- 3.50452 3.50749 3.50971 3.51347 3.51696 Alpha virt. eigenvalues -- 3.51855 3.51973 3.52215 3.52659 3.52844 Alpha virt. eigenvalues -- 3.53141 3.53417 3.53776 3.53857 3.54052 Alpha virt. eigenvalues -- 3.54177 3.54579 3.55028 3.55253 3.55306 Alpha virt. eigenvalues -- 3.55941 3.56345 3.56843 3.57023 3.57278 Alpha virt. eigenvalues -- 3.57368 3.57709 3.58119 3.58397 3.58548 Alpha virt. eigenvalues -- 3.58595 3.59084 3.59174 3.59428 3.60048 Alpha virt. eigenvalues -- 3.60123 3.60574 3.60787 3.60904 3.61257 Alpha virt. eigenvalues -- 3.61845 3.62164 3.62400 3.62673 3.63438 Alpha virt. eigenvalues -- 3.63517 3.63638 3.63966 3.64189 3.64724 Alpha virt. eigenvalues -- 3.65009 3.65246 3.66322 3.66532 3.66767 Alpha virt. eigenvalues -- 3.67468 3.67770 3.68400 3.68831 3.68933 Alpha virt. eigenvalues -- 3.69559 3.69800 3.70709 3.71230 3.71481 Alpha virt. eigenvalues -- 3.71937 3.72137 3.72976 3.73537 3.73603 Alpha virt. eigenvalues -- 3.74456 3.74810 3.75173 3.75386 3.75782 Alpha virt. eigenvalues -- 3.76262 3.76674 3.77021 3.77631 3.78165 Alpha virt. eigenvalues -- 3.78365 3.78646 3.78992 3.79061 3.79760 Alpha virt. eigenvalues -- 3.80637 3.81144 3.81723 3.81923 3.83022 Alpha virt. eigenvalues -- 3.83677 3.84531 3.85872 3.86044 3.86919 Alpha virt. eigenvalues -- 3.87221 3.87476 3.88008 3.88024 3.88259 Alpha virt. eigenvalues -- 3.88683 3.89223 3.89426 3.90475 3.91311 Alpha virt. eigenvalues -- 3.91628 3.93335 3.94358 3.97157 3.97586 Alpha virt. eigenvalues -- 3.98318 3.99393 4.01523 4.02178 4.02683 Alpha virt. eigenvalues -- 4.02958 4.03029 4.03582 4.04096 4.05002 Alpha virt. eigenvalues -- 4.06440 4.06966 4.07908 4.08062 4.09886 Alpha virt. eigenvalues -- 4.10340 4.11113 4.11226 4.11715 4.11816 Alpha virt. eigenvalues -- 4.12424 4.12877 4.13130 4.13441 4.13749 Alpha virt. eigenvalues -- 4.14035 4.14686 4.14755 4.15396 4.15677 Alpha virt. eigenvalues -- 4.16489 4.17359 4.17976 4.18430 4.18521 Alpha virt. eigenvalues -- 4.18869 4.19250 4.19952 4.20533 4.21391 Alpha virt. eigenvalues -- 4.21638 4.22165 4.22662 4.23271 4.23402 Alpha virt. eigenvalues -- 4.23763 4.24113 4.24258 4.24695 4.25276 Alpha virt. eigenvalues -- 4.27135 4.27458 4.27838 4.28685 4.29263 Alpha virt. eigenvalues -- 4.29441 4.29941 4.30363 4.30912 4.31221 Alpha virt. eigenvalues -- 4.31627 4.32381 4.32734 4.33062 4.33304 Alpha virt. eigenvalues -- 4.33433 4.34266 4.34651 4.35809 4.36442 Alpha virt. eigenvalues -- 4.38352 4.39367 4.40128 4.42339 4.42848 Alpha virt. eigenvalues -- 4.43375 4.43817 4.44830 4.44951 4.45493 Alpha virt. eigenvalues -- 4.45743 4.48461 4.50036 4.50606 4.52119 Alpha virt. eigenvalues -- 4.52400 4.52589 4.53068 4.53305 4.55055 Alpha virt. eigenvalues -- 4.57463 4.58047 4.59027 4.61655 4.62002 Alpha virt. eigenvalues -- 4.62115 4.62583 4.62866 4.63958 4.64185 Alpha virt. eigenvalues -- 4.64338 4.64554 4.67115 4.67632 4.68663 Alpha virt. eigenvalues -- 4.69848 4.70990 4.72103 4.74011 4.75455 Alpha virt. eigenvalues -- 4.76463 4.77368 4.77608 4.77862 4.78079 Alpha virt. eigenvalues -- 4.78559 4.78821 4.78888 4.79840 4.80277 Alpha virt. eigenvalues -- 4.80411 4.80818 4.81593 4.83264 4.83882 Alpha virt. eigenvalues -- 4.84787 4.84921 4.85141 4.85944 4.86636 Alpha virt. eigenvalues -- 4.86927 4.87842 4.89166 4.89884 4.90215 Alpha virt. eigenvalues -- 4.90907 4.91682 4.92681 4.92794 4.93517 Alpha virt. eigenvalues -- 4.95563 4.95708 4.96686 4.97499 4.98237 Alpha virt. eigenvalues -- 4.99369 4.99738 5.00606 5.00876 5.00905 Alpha virt. eigenvalues -- 5.01653 5.01920 5.02538 5.02796 5.04118 Alpha virt. eigenvalues -- 5.04530 5.05413 5.05713 5.05951 5.06933 Alpha virt. eigenvalues -- 5.07233 5.07644 5.08094 5.09081 5.09750 Alpha virt. eigenvalues -- 5.10597 5.10983 5.11765 5.12354 5.12533 Alpha virt. eigenvalues -- 5.13055 5.13320 5.14181 5.14794 5.15878 Alpha virt. eigenvalues -- 5.16659 5.17087 5.17407 5.17818 5.18376 Alpha virt. eigenvalues -- 5.18402 5.18798 5.18888 5.19143 5.19475 Alpha virt. eigenvalues -- 5.19914 5.20389 5.21588 5.22179 5.22779 Alpha virt. eigenvalues -- 5.23424 5.23630 5.24731 5.25294 5.25974 Alpha virt. eigenvalues -- 5.26420 5.27319 5.27684 5.30769 5.31315 Alpha virt. eigenvalues -- 5.31950 5.32517 5.34229 5.34955 5.35324 Alpha virt. eigenvalues -- 5.35753 5.36228 5.37031 5.37382 5.37721 Alpha virt. eigenvalues -- 5.38592 5.39159 5.39505 5.39904 5.40280 Alpha virt. eigenvalues -- 5.40457 5.41036 5.41319 5.41972 5.42254 Alpha virt. eigenvalues -- 5.42380 5.42605 5.42726 5.43081 5.43232 Alpha virt. eigenvalues -- 5.43433 5.44494 5.44709 5.45069 5.45847 Alpha virt. eigenvalues -- 5.48381 5.49076 5.50249 5.51486 5.52334 Alpha virt. eigenvalues -- 5.52891 5.53401 5.54190 5.59776 5.59961 Alpha virt. eigenvalues -- 5.60892 5.61167 5.62537 5.62679 5.62847 Alpha virt. eigenvalues -- 5.63053 5.69485 5.70258 5.70938 5.71061 Alpha virt. eigenvalues -- 5.71159 5.71703 5.72018 5.72219 5.72361 Alpha virt. eigenvalues -- 5.72902 5.73002 5.73162 5.73308 5.73407 Alpha virt. eigenvalues -- 5.73726 5.73895 5.74183 5.74367 5.74487 Alpha virt. eigenvalues -- 5.74667 5.74866 5.74949 5.75337 5.75945 Alpha virt. eigenvalues -- 5.75991 5.76729 5.77157 5.77746 5.78779 Alpha virt. eigenvalues -- 5.79252 5.79658 5.80331 5.80863 5.85980 Alpha virt. eigenvalues -- 5.86888 5.87420 5.87839 5.88008 5.88492 Alpha virt. eigenvalues -- 5.88823 5.89012 6.09689 6.10032 6.10782 Alpha virt. eigenvalues -- 6.11105 6.11559 6.12942 6.13160 6.13400 Alpha virt. eigenvalues -- 6.16253 6.16949 6.17603 6.18338 6.18891 Alpha virt. eigenvalues -- 6.20047 6.20510 6.21425 6.25750 6.26533 Alpha virt. eigenvalues -- 6.28114 6.28502 6.38516 6.38673 6.40011 Alpha virt. eigenvalues -- 6.40541 7.03802 7.10207 7.10923 7.12851 Alpha virt. eigenvalues -- 7.17827 7.18160 7.20092 7.21979 7.22608 Alpha virt. eigenvalues -- 7.23296 7.24076 7.25024 7.26463 7.27970 Alpha virt. eigenvalues -- 7.30109 7.31427 7.34795 7.35235 7.36701 Alpha virt. eigenvalues -- 7.37828 7.38639 7.40372 7.49473 7.50405 Alpha virt. eigenvalues -- 7.51103 7.52726 7.66804 7.67323 7.69439 Alpha virt. eigenvalues -- 7.70131 7.70409 7.70633 7.72683 7.73819 Alpha virt. eigenvalues -- 7.74363 7.75767 7.76270 7.77623 7.78284 Alpha virt. eigenvalues -- 7.78717 7.79403 7.80099 7.80598 7.81181 Alpha virt. eigenvalues -- 7.81665 7.81843 7.82284 7.82788 7.82970 Alpha virt. eigenvalues -- 7.83883 7.84069 7.84607 7.84910 7.85787 Alpha virt. eigenvalues -- 7.86403 7.87423 7.87908 7.88806 7.89350 Alpha virt. eigenvalues -- 7.92078 7.92382 7.93260 7.94310 7.96475 Alpha virt. eigenvalues -- 7.98655 7.99584 8.06551 8.07739 8.08690 Alpha virt. eigenvalues -- 8.09156 8.10286 8.10892 8.12196 8.12642 Alpha virt. eigenvalues -- 8.13193 8.15683 8.16432 8.17021 8.18525 Alpha virt. eigenvalues -- 8.21207 8.21957 8.22242 8.23235 8.23975 Alpha virt. eigenvalues -- 8.24424 8.25566 8.26159 8.26393 8.27112 Alpha virt. eigenvalues -- 8.28373 8.33130 8.34660 8.36773 8.36962 Alpha virt. eigenvalues -- 8.38366 8.44600 8.46289 8.64467 8.64672 Alpha virt. eigenvalues -- 8.66373 8.66645 8.73826 8.74638 8.75368 Alpha virt. eigenvalues -- 8.75602 8.80012 8.81215 8.82499 8.83024 Alpha virt. eigenvalues -- 9.52190 9.53007 9.55033 9.55573 9.65079 Alpha virt. eigenvalues -- 9.65611 9.66787 9.68665 9.99111 9.99442 Alpha virt. eigenvalues -- 10.00173 10.00468 10.00805 10.01178 10.01779 Alpha virt. eigenvalues -- 10.01993 10.05014 10.05623 10.06519 10.06903 Alpha virt. eigenvalues -- 10.30891 10.31237 10.31519 10.32250 10.32508 Alpha virt. eigenvalues -- 10.32841 10.33779 10.33953 10.35708 10.36253 Alpha virt. eigenvalues -- 10.36364 10.38975 10.44736 10.45094 10.45853 Alpha virt. eigenvalues -- 10.46148 10.49619 10.49878 10.50919 10.51011 Alpha virt. eigenvalues -- 10.59573 10.60635 10.76277 10.81574 10.88087 Alpha virt. eigenvalues -- 10.88962 11.38617 11.39445 11.50699 11.56070 Alpha virt. eigenvalues -- 13.97196 14.00472 14.14506 14.16866 14.30724 Alpha virt. eigenvalues -- 14.31727 14.33370 14.34666 23.43457 23.44267 Alpha virt. eigenvalues -- 23.46290 23.48773 23.76386 23.77391 23.77427 Alpha virt. eigenvalues -- 23.77776 23.78068 23.78329 23.78652 23.79413 Alpha virt. eigenvalues -- 23.84819 23.85105 23.85624 23.85881 23.94359 Alpha virt. eigenvalues -- 23.94699 23.95473 23.96087 23.99270 24.00059 Alpha virt. eigenvalues -- 24.01503 24.01786 24.01931 24.02393 24.02558 Alpha virt. eigenvalues -- 24.03367 24.03679 24.04023 24.04126 24.05074 Alpha virt. eigenvalues -- 24.12393 24.13263 24.13921 24.14549 44.31082 Alpha virt. eigenvalues -- 44.40266 44.43204 53.48806 53.50605 53.66957 Alpha virt. eigenvalues -- 53.73368 53.81063 53.82579 60.38630 69.71066 Alpha virt. eigenvalues -- 69.71374 69.72889 69.73961 69.87551 69.88060 Alpha virt. eigenvalues -- 69.88519 69.88833 69.89030 69.89596 69.90041 Alpha virt. eigenvalues -- 69.90268 69.92001 69.92282 69.93659 69.93797 Alpha virt. eigenvalues -- 70.04464 70.04879 70.06239 70.06580 70.06844 Alpha virt. eigenvalues -- 70.07329 70.08236 70.09115 70.09893 70.10090 Alpha virt. eigenvalues -- 70.10386 70.10716 70.11311 70.11807 70.12787 Alpha virt. eigenvalues -- 70.13030 70.15244 70.15745 70.16643 70.17384 Alpha virt. eigenvalues -- 71.42353 71.44737 140.92474 163.27350 163.29554 Alpha virt. eigenvalues -- 420.80774 485.19621 485.24280 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.032718 2 P -0.012330 3 Si 0.006126 4 C -0.005165 5 C 0.000872 6 C -0.002968 7 H -0.000230 8 C 0.002214 9 C -0.002908 10 H -0.000284 11 C 0.005959 12 C -0.001934 13 H -0.000154 14 H -0.000232 15 H -0.006688 16 C -0.000418 17 H -0.001274 18 H -0.000003 19 H -0.000001 20 C -0.006845 21 H 0.003672 22 H -0.000798 23 H -0.000688 24 C -0.000429 25 C -0.001163 26 C -0.000509 27 H -0.000103 28 C 0.000159 29 C -0.000191 30 H -0.000002 31 C -0.000096 32 C 0.000345 33 H 0.002424 34 H -0.001175 35 H -0.004281 36 C 0.000005 37 H 0.000002 38 H 0.000000 39 H 0.000000 40 C -0.000131 41 H -0.000027 42 H -0.000001 43 H -0.000684 44 C -0.000261 45 C 0.000066 46 C -0.000053 47 H 0.000005 48 C 0.000029 49 C -0.000032 50 H -0.000001 51 C 0.000000 52 C -0.000302 53 H -0.003667 54 H -0.000487 55 H -0.003767 56 C 0.000001 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 C -0.000041 61 H -0.000021 62 H -0.000001 63 H -0.000034 64 C -0.002786 65 C 0.002803 66 C -0.002848 67 H -0.002364 68 C 0.004775 69 C 0.002523 70 H -0.001483 71 C -0.004393 72 C -0.001404 73 H -0.002337 74 H -0.000697 75 H 0.000044 76 C 0.004689 77 H 0.000233 78 H -0.004064 79 H -0.005923 80 C -0.000670 81 H 0.000037 82 H -0.001769 83 H 0.013911 84 P -0.038408 85 P 0.062713 86 Si 0.178120 87 C -0.246033 88 C 0.133498 89 C -0.181374 90 H 0.026104 91 C 0.143559 92 C -0.182828 93 H 0.026961 94 C 0.137556 95 C -0.275681 96 H 0.122118 97 H 0.072703 98 H 0.114116 99 C -0.246206 100 H 0.100175 101 H 0.094657 102 H 0.084905 103 C -0.299919 104 H 0.162992 105 H 0.080725 106 H 0.096826 107 C -0.233129 108 C 0.130258 109 C -0.193075 110 H 0.022426 111 C 0.149776 112 C -0.150120 113 H 0.024210 114 C 0.116327 115 C -0.260298 116 H 0.133879 117 H 0.069407 118 H 0.105230 119 C -0.250857 120 H 0.088730 121 H 0.086057 122 H 0.085152 123 C -0.245751 124 H 0.110924 125 H 0.074277 126 H 0.097520 127 C -0.226852 128 C 0.121760 129 C -0.176870 130 H 0.026314 131 C 0.159844 132 C -0.197417 133 H 0.031787 134 C 0.129441 135 C -0.305434 136 H 0.102513 137 H 0.107132 138 H 0.114147 139 C -0.254780 140 H 0.097749 141 H 0.095401 142 H 0.087093 143 C -0.284083 144 H 0.114217 145 H 0.065889 146 H 0.117106 147 C -0.180259 148 C 0.106823 149 C -0.183100 150 H 0.026675 151 C 0.151129 152 C -0.205837 153 H 0.024825 154 C 0.102109 155 C -0.278551 156 H 0.131363 157 H 0.073517 158 H 0.115942 159 C -0.254601 160 H 0.091514 161 H 0.084863 162 H 0.120953 163 C -0.277016 164 H 0.111616 165 H 0.073027 166 H 0.119334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.032718 2 P -0.012330 3 Si 0.006126 4 C -0.005165 5 C 0.000872 6 C -0.003198 8 C 0.002214 9 C -0.003193 11 C 0.005959 12 C -0.009008 16 C -0.001696 20 C -0.004659 24 C -0.000429 25 C -0.001163 26 C -0.000612 28 C 0.000159 29 C -0.000193 31 C -0.000096 32 C -0.002688 36 C 0.000007 40 C -0.000843 44 C -0.000261 45 C 0.000066 46 C -0.000047 48 C 0.000029 49 C -0.000033 51 C 0.000000 52 C -0.008222 56 C 0.000001 60 C -0.000097 64 C -0.002786 65 C 0.002803 66 C -0.005212 68 C 0.004775 69 C 0.001040 71 C -0.004393 72 C -0.004394 76 C -0.005065 80 C 0.011509 84 P -0.038408 85 P 0.062713 86 Si 0.178120 87 C -0.246033 88 C 0.133498 89 C -0.155270 91 C 0.143559 92 C -0.155867 94 C 0.137556 95 C 0.033255 99 C 0.033531 103 C 0.040624 107 C -0.233129 108 C 0.130258 109 C -0.170649 111 C 0.149776 112 C -0.125911 114 C 0.116327 115 C 0.048218 119 C 0.009082 123 C 0.036970 127 C -0.226852 128 C 0.121760 129 C -0.150556 131 C 0.159844 132 C -0.165630 134 C 0.129441 135 C 0.018358 139 C 0.025463 143 C 0.013129 147 C -0.180259 148 C 0.106823 149 C -0.156425 151 C 0.151129 152 C -0.181013 154 C 0.102109 155 C 0.042271 159 C 0.042729 163 C 0.026961 Mulliken charges condensed to fragments: 1 -0.007505 2 0.007505 Electronic spatial extent (au): = 31585.4223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4649 Y= -1.1340 Z= 1.1697 Tot= 2.9547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.0746 YY= -243.7365 ZZ= -245.1686 XY= -1.1304 XZ= -6.2541 YZ= 3.8553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5853 YY= -1.0766 ZZ= -2.5087 XY= -1.1304 XZ= -6.2541 YZ= 3.8553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2034.2070 YYY= 900.0755 ZZZ= 132.1021 XYY= 656.9951 XXY= 248.5605 XXZ= 64.1664 XZZ= 684.4983 YZZ= 287.2572 YYZ= 55.2920 XYZ= -6.2117 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21305.9278 YYYY= -17167.8149 ZZZZ= -4821.7442 XXXY= -48.3016 XXXZ= -222.8376 YYYX= -592.2779 YYYZ= -876.5699 ZZZX= -95.2983 ZZZY= -866.2955 XXYY= -5930.9157 XXZZ= -4367.6955 YYZZ= -3600.6249 XXYZ= -279.8267 YYXZ= -51.7215 ZZXY= -107.2523 N-N= 5.271393911331D+03 E-N=-1.610216536846D+04 KE= 2.362501833454D+03 Leave Link 601 at Fri Jun 17 13:17:20 2016, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 2 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 76121080 Counterpoise: doing MCBS calculation for fragment 1 Leave Link 122 at Fri Jun 17 13:17:21 2016, MaxMem= 2147483648 cpu: 5.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5172.2983076171 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1861359127 Hartrees. Nuclear repulsion after empirical dispersion term = 5172.1121717043 Hartrees. No density basis found on file 718. Leave Link 301 at Fri Jun 17 13:17:21 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1185 RedAO= T EigKep= 3.81D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1117 1119 1119 1119 1119 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jun 17 13:17:25 2016, MaxMem= 2147483648 cpu: 34.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 17 13:17:25 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.54980908412 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 17 13:17:38 2016, MaxMem= 2147483648 cpu: 102.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4823687 IEndB= 4823687 NGot= 2147483648 MDV= 2144273034 LenX= 2144273034 LenY= 2142676602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.67816609711 DIIS: error= 2.49D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.67816609711 IErMin= 1 ErrMin= 2.49D-02 ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D+00 BMatP= 1.12D+00 IDIUse=3 WtCom= 7.51D-01 WtEn= 2.49D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.026 Goal= None Shift= 0.000 GapD= 0.026 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.91D-03 MaxDP=3.53D-01 OVMax= 4.46D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 7.25D-04 CP: 9.88D-01 E= -2368.98269160739 Delta-E= -0.304525510287 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.98269160739 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-01 BMatP= 1.12D+00 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: -0.342D+00 0.134D+01 Coeff-En: 0.209D+00 0.791D+00 Coeff: -0.284D+00 0.128D+01 Gap= -0.055 Goal= None Shift= 0.000 RMSDP=1.92D-03 MaxDP=3.23D-01 DE=-3.05D-01 OVMax= 9.82D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.86D-03 CP: 9.25D-01 5.65D-01 E= -2364.78068490207 Delta-E= 4.202006705322 Rises=F Damp=F DIIS: error= 3.11D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2368.98269160739 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D+00 BMatP= 2.30D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 3 forward-backward iterations Coeff-En: 0.205D-01 0.876D+00 0.103D+00 Coeff: 0.205D-01 0.876D+00 0.103D+00 Gap= -0.039 Goal= None Shift= 0.000 RMSDP=1.83D-03 MaxDP=2.92D-01 DE= 4.20D+00 OVMax= 8.16D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 8.39D-04 CP: 9.66D-01 1.19D+00 1.70D-01 E= -2369.65862504910 Delta-E= -4.877940147032 Rises=F Damp=F DIIS: error= 1.13D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.65862504910 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-01 BMatP= 2.30D-01 IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01 Coeff-Com: 0.123D+00 0.270D+00 0.376D-01 0.569D+00 Coeff-En: 0.134D+00 0.000D+00 0.000D+00 0.866D+00 Coeff: 0.124D+00 0.239D+00 0.333D-01 0.603D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=6.61D-04 MaxDP=6.52D-02 DE=-4.88D+00 OVMax= 3.60D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 5.36D-04 CP: 9.73D-01 8.71D-01 1.50D-01 6.36D-01 E= -2369.77323250712 Delta-E= -0.114607458014 Rises=F Damp=F DIIS: error= 5.94D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.77323250712 IErMin= 5 ErrMin= 5.94D-03 ErrMax= 5.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-02 BMatP= 2.01D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.94D-02 Coeff-Com: 0.201D+00-0.737D-01-0.107D-01 0.501D+00 0.382D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.323D+00 0.677D+00 Coeff: 0.189D+00-0.693D-01-0.101D-01 0.490D+00 0.400D+00 Gap= 0.003 Goal= None Shift= 0.000 RMSDP=4.94D-04 MaxDP=7.52D-02 DE=-1.15D-01 OVMax= 2.50D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 2.33D-04 CP: 9.76D-01 8.88D-01 1.29D-01 8.05D-01 2.36D-01 E= -2369.85842666807 Delta-E= -0.085194160954 Rises=F Damp=F DIIS: error= 3.47D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.85842666807 IErMin= 6 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-02 BMatP= 7.62D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.105D+00-0.776D-01-0.425D-02 0.258D+00 0.317D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.233D+00 0.767D+00 Coeff: 0.102D+00-0.749D-01-0.411D-02 0.249D+00 0.314D+00 0.415D+00 Gap= 0.015 Goal= None Shift= 0.000 RMSDP=2.49D-04 MaxDP=3.00D-02 DE=-8.52D-02 OVMax= 1.95D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 1.48D-04 CP: 9.77D-01 8.67D-01 1.28D-01 7.51D-01 4.15D-01 CP: 2.73D-01 E= -2369.87758994331 Delta-E= -0.019163275236 Rises=F Damp=F DIIS: error= 1.31D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.87758994331 IErMin= 7 ErrMin= 1.31D-03 ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-03 BMatP= 1.74D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02 Coeff-Com: 0.217D-01-0.182D-01 0.424D-02 0.765D-01 0.155D+00 0.317D+00 Coeff-Com: 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.177D+00 Coeff-En: 0.823D+00 Coeff: 0.214D-01-0.179D-01 0.419D-02 0.755D-01 0.153D+00 0.315D+00 Coeff: 0.449D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=2.10D-02 DE=-1.92D-02 OVMax= 1.36D-01 Cycle 8 Pass 0 IDiag 1: RMSU= 6.63D-05 CP: 9.75D-01 8.89D-01 1.34D-01 7.86D-01 4.07D-01 CP: 5.83D-01 2.53D-01 E= -2369.88118464606 Delta-E= -0.003594702756 Rises=F Damp=F DIIS: error= 7.23D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88118464606 IErMin= 8 ErrMin= 7.23D-04 ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-04 BMatP= 3.22D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 Coeff-Com: 0.799D-02-0.123D-01 0.352D-02 0.218D-01 0.628D-01 0.149D+00 Coeff-Com: 0.322D+00 0.444D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.221D+00 0.779D+00 Coeff: 0.793D-02-0.122D-01 0.349D-02 0.216D-01 0.623D-01 0.148D+00 Coeff: 0.322D+00 0.447D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=7.90D-05 MaxDP=1.06D-02 DE=-3.59D-03 OVMax= 7.35D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 2.75D-05 CP: 9.76D-01 8.82D-01 1.32D-01 7.67D-01 4.40D-01 CP: 4.46D-01 5.92D-01 4.48D-01 E= -2369.88200225558 Delta-E= -0.000817609516 Rises=F Damp=F DIIS: error= 3.24D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88200225558 IErMin= 9 ErrMin= 3.24D-04 ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-04 BMatP= 6.39D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03 Coeff-Com: 0.532D-02-0.927D-02 0.143D-02 0.324D-02 0.122D-01 0.326D-01 Coeff-Com: 0.126D+00 0.344D+00 0.485D+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 0.201D+00 0.799D+00 Coeff: 0.530D-02-0.924D-02 0.143D-02 0.323D-02 0.122D-01 0.325D-01 Coeff: 0.126D+00 0.343D+00 0.486D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=4.00D-03 DE=-8.18D-04 OVMax= 2.36D-02 Cycle 10 Pass 0 IDiag 1: RMSU= 1.04D-05 CP: 9.76D-01 8.83D-01 1.33D-01 7.74D-01 4.28D-01 CP: 5.00D-01 5.00D-01 6.30D-01 6.94D-01 E= -2369.88215716816 Delta-E= -0.000154912585 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.88215716816 IErMin=10 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 1.44D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.524D-02-0.802D-02 0.238D-03 0.122D-02-0.129D-02-0.330D-02 Coeff-Com: 0.371D-01 0.179D+00 0.349D+00 0.441D+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 0.151D+00 0.849D+00 Coeff: 0.523D-02-0.801D-02 0.238D-03 0.121D-02-0.129D-02-0.330D-02 Coeff: 0.371D-01 0.179D+00 0.349D+00 0.441D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=7.65D-04 DE=-1.55D-04 OVMax= 4.63D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 11 Pass 1 IDiag 1: E= -2369.88172031252 Delta-E= 0.000436855647 Rises=F Damp=F DIIS: error= 4.96D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.88172031252 IErMin= 1 ErrMin= 4.96D-04 ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=7.95D-06 MaxDP=7.65D-04 DE= 4.37D-04 OVMax= 3.47D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 4.66D-04 CP: 9.90D-01 E= -2369.88188111292 Delta-E= -0.000160800408 Rises=F Damp=F DIIS: error= 1.49D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.88188111292 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-05 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03 Coeff-Com: 0.161D+00 0.839D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.161D+00 0.839D+00 Gap= 0.012 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=2.76D-03 DE=-1.61D-04 OVMax= 1.20D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 9.91D-01 9.99D-01 E= -2369.88168558942 Delta-E= 0.000195523507 Rises=F Damp=F DIIS: error= 3.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.88188111292 IErMin= 2 ErrMin= 1.49D-04 ErrMax= 3.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.94D-05 IDIUse=3 WtCom= 3.38D-01 WtEn= 6.62D-01 Coeff-Com: 0.568D-02 0.708D+00 0.286D+00 Coeff-En: 0.000D+00 0.781D+00 0.219D+00 Coeff: 0.192D-02 0.756D+00 0.242D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.46D-05 MaxDP=2.12D-03 DE= 1.96D-04 OVMax= 1.18D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 5.42D-06 CP: 9.90D-01 1.00D+00 3.37D-01 E= -2369.88190950773 Delta-E= -0.000223918312 Rises=F Damp=F DIIS: error= 6.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.88190950773 IErMin= 4 ErrMin= 6.42D-05 ErrMax= 6.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-06 BMatP= 2.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.551D-03 0.513D+00 0.148D+00 0.338D+00 Coeff: 0.551D-03 0.513D+00 0.148D+00 0.338D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=7.09D-04 DE=-2.24D-04 OVMax= 3.45D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.29D-06 CP: 9.90D-01 1.00D+00 2.95D-01 1.66D-01 E= -2369.88191934333 Delta-E= -0.000009835598 Rises=F Damp=F DIIS: error= 6.60D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.88191934333 IErMin= 5 ErrMin= 6.60D-06 ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-07 BMatP= 7.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.328D+00 0.883D-01 0.248D+00 0.336D+00 Coeff: -0.188D-03 0.328D+00 0.883D-01 0.248D+00 0.336D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.20D-04 DE=-9.84D-06 OVMax= 1.50D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 3.92D-07 CP: 9.90D-01 1.00D+00 2.60D-01 3.91D-01 5.12D-01 E= -2369.88191970558 Delta-E= -0.000000362249 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.88191970558 IErMin= 6 ErrMin= 5.00D-06 ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 2.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.186D+00 0.493D-01 0.145D+00 0.268D+00 0.352D+00 Coeff: -0.176D-03 0.186D+00 0.493D-01 0.145D+00 0.268D+00 0.352D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=5.15D-05 DE=-3.62D-07 OVMax= 3.81D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.36D-07 CP: 9.90D-01 1.00D+00 2.68D-01 3.32D-01 5.78D-01 CP: 7.19D-01 E= -2369.88191975692 Delta-E= -0.000000051341 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.88191975692 IErMin= 7 ErrMin= 1.50D-06 ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 3.49D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.917D-04 0.785D-01 0.209D-01 0.607D-01 0.134D+00 0.231D+00 Coeff-Com: 0.475D+00 Coeff: -0.917D-04 0.785D-01 0.209D-01 0.607D-01 0.134D+00 0.231D+00 Coeff: 0.475D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.65D-08 MaxDP=6.74D-06 DE=-5.13D-08 OVMax= 2.85D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 9.90D-01 1.00D+00 2.68D-01 3.26D-01 5.87D-01 CP: 7.63D-01 8.42D-01 E= -2369.88191975878 Delta-E= -0.000000001864 Rises=F Damp=F DIIS: error= 7.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.88191975878 IErMin= 8 ErrMin= 7.07D-07 ErrMax= 7.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-04 0.200D-01 0.536D-02 0.154D-01 0.429D-01 0.999D-01 Coeff-Com: 0.367D+00 0.449D+00 Coeff: -0.319D-04 0.200D-01 0.536D-02 0.154D-01 0.429D-01 0.999D-01 Coeff: 0.367D+00 0.449D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=2.22D-06 DE=-1.86D-09 OVMax= 1.28D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 9.90D-01 1.00D+00 2.68D-01 3.28D-01 5.89D-01 CP: 7.69D-01 8.90D-01 6.68D-01 E= -2369.88191975943 Delta-E= -0.000000000646 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.88191975943 IErMin= 9 ErrMin= 2.08D-07 ErrMax= 2.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 6.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-04 0.453D-02 0.117D-02 0.368D-02 0.132D-01 0.439D-01 Coeff-Com: 0.204D+00 0.325D+00 0.405D+00 Coeff: -0.118D-04 0.453D-02 0.117D-02 0.368D-02 0.132D-01 0.439D-01 Coeff: 0.204D+00 0.325D+00 0.405D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=1.40D-06 DE=-6.46D-10 OVMax= 7.64D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 9.72D-09 CP: 9.90D-01 1.00D+00 2.68D-01 3.28D-01 5.90D-01 CP: 7.73D-01 9.02D-01 6.97D-01 5.81D-01 E= -2369.88191975938 Delta-E= 0.000000000053 Rises=F Damp=F DIIS: error= 5.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -2369.88191975943 IErMin=10 ErrMin= 5.28D-08 ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.413D-05 0.603D-03 0.103D-03 0.738D-03 0.355D-02 0.188D-01 Coeff-Com: 0.946D-01 0.165D+00 0.276D+00 0.441D+00 Coeff: -0.413D-05 0.603D-03 0.103D-03 0.738D-03 0.355D-02 0.188D-01 Coeff: 0.946D-01 0.165D+00 0.276D+00 0.441D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=6.02D-09 MaxDP=1.02D-06 DE= 5.28D-11 OVMax= 3.72D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 2.36D-09 CP: 9.90D-01 1.00D+00 2.68D-01 3.29D-01 5.90D-01 CP: 7.75D-01 8.98D-01 6.99D-01 6.50D-01 5.87D-01 E= -2369.88191975957 Delta-E= -0.000000000199 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.88191975957 IErMin=10 ErrMin= 5.28D-08 ErrMax= 5.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-05-0.301D-03-0.127D-03-0.802D-05 0.557D-03 0.799D-02 Coeff-Com: 0.415D-01 0.767D-01 0.151D+00 0.339D+00 0.384D+00 Coeff: -0.131D-05-0.301D-03-0.127D-03-0.802D-05 0.557D-03 0.799D-02 Coeff: 0.415D-01 0.767D-01 0.151D+00 0.339D+00 0.384D+00 Gap= 0.013 Goal= None Shift= 0.000 RMSDP=1.73D-09 MaxDP=2.15D-07 DE=-1.99D-10 OVMax= 8.58D-07 SCF Done: E(RB97D) = -2369.88191976 A.U. after 21 cycles NFock= 21 Conv=0.17D-08 -V/T= 2.0031 KE= 2.362514493854D+03 PE=-1.590371182416D+04 EE= 5.999203238843D+03 Leave Link 502 at Fri Jun 17 13:28:04 2016, MaxMem= 2147483648 cpu: 4987.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25054 -76.23656 -65.38323 -9.91248 -9.91237 Alpha occ. eigenvalues -- -9.91187 -9.91126 -9.91038 -9.91034 -9.90982 Alpha occ. eigenvalues -- -9.90962 -9.90727 -9.90707 -9.90641 -9.90639 Alpha occ. eigenvalues -- -9.90515 -9.90436 -9.90406 -9.90119 -9.90076 Alpha occ. eigenvalues -- -9.89804 -9.89785 -9.89770 -9.89319 -9.89285 Alpha occ. eigenvalues -- -9.89167 -9.89165 -9.89145 -9.89090 -9.89079 Alpha occ. eigenvalues -- -9.89024 -9.89016 -9.88911 -9.88624 -9.88444 Alpha occ. eigenvalues -- -9.88429 -9.88349 -9.88287 -9.87872 -6.32478 Alpha occ. eigenvalues -- -6.31187 -5.08842 -4.54920 -4.54813 -4.54431 Alpha occ. eigenvalues -- -4.53668 -4.53529 -4.53054 -3.50972 -3.50214 Alpha occ. eigenvalues -- -3.49948 -0.78663 -0.78366 -0.78189 -0.77681 Alpha occ. eigenvalues -- -0.71591 -0.71322 -0.71193 -0.70900 -0.70830 Alpha occ. eigenvalues -- -0.70456 -0.70264 -0.70153 -0.63687 -0.63449 Alpha occ. eigenvalues -- -0.63255 -0.63002 -0.62911 -0.62547 -0.61401 Alpha occ. eigenvalues -- -0.61249 -0.61028 -0.60895 -0.60819 -0.60242 Alpha occ. eigenvalues -- -0.55470 -0.54401 -0.51724 -0.51408 -0.51294 Alpha occ. eigenvalues -- -0.51039 -0.50849 -0.50604 -0.49358 -0.48568 Alpha occ. eigenvalues -- -0.44228 -0.43601 -0.43267 -0.43029 -0.42719 Alpha occ. eigenvalues -- -0.42300 -0.42003 -0.40672 -0.39012 -0.38722 Alpha occ. eigenvalues -- -0.38567 -0.38122 -0.37945 -0.37764 -0.37587 Alpha occ. eigenvalues -- -0.37439 -0.37310 -0.36919 -0.36837 -0.36744 Alpha occ. eigenvalues -- -0.36622 -0.36439 -0.36091 -0.35926 -0.35750 Alpha occ. eigenvalues -- -0.35515 -0.35483 -0.35371 -0.35364 -0.35097 Alpha occ. eigenvalues -- -0.34940 -0.34824 -0.34714 -0.34626 -0.34551 Alpha occ. eigenvalues -- -0.34450 -0.34064 -0.33376 -0.32928 -0.32304 Alpha occ. eigenvalues -- -0.32008 -0.31925 -0.31543 -0.31093 -0.30225 Alpha occ. eigenvalues -- -0.30089 -0.29627 -0.29523 -0.29396 -0.29274 Alpha occ. eigenvalues -- -0.28970 -0.28755 -0.28233 -0.27800 -0.27264 Alpha occ. eigenvalues -- -0.26915 -0.22732 -0.22322 -0.21162 -0.21102 Alpha occ. eigenvalues -- -0.21072 -0.20740 -0.20575 -0.20026 -0.18904 Alpha occ. eigenvalues -- -0.17635 -0.13759 Alpha virt. eigenvalues -- -0.12490 -0.04719 -0.04595 -0.03769 -0.03252 Alpha virt. eigenvalues -- -0.03097 -0.02717 -0.02599 -0.01915 -0.00959 Alpha virt. eigenvalues -- 0.01830 0.02420 0.02749 0.03135 0.03757 Alpha virt. eigenvalues -- 0.04191 0.04369 0.04685 0.04751 0.05092 Alpha virt. eigenvalues -- 0.05733 0.05836 0.05904 0.06297 0.06433 Alpha virt. eigenvalues -- 0.06731 0.06982 0.07276 0.07533 0.07914 Alpha virt. eigenvalues -- 0.08101 0.08343 0.08499 0.08538 0.09123 Alpha virt. eigenvalues -- 0.09472 0.09988 0.10069 0.10261 0.10417 Alpha virt. eigenvalues -- 0.10860 0.10888 0.11298 0.11479 0.11605 Alpha virt. eigenvalues -- 0.11932 0.12188 0.12400 0.12784 0.12862 Alpha virt. eigenvalues -- 0.13181 0.13350 0.13622 0.13827 0.13900 Alpha virt. eigenvalues -- 0.14342 0.15120 0.15593 0.15892 0.16003 Alpha virt. eigenvalues -- 0.16284 0.17087 0.17372 0.17534 0.17869 Alpha virt. eigenvalues -- 0.18022 0.18368 0.18590 0.18833 0.19494 Alpha virt. eigenvalues -- 0.19714 0.19920 0.20509 0.20591 0.20798 Alpha virt. eigenvalues -- 0.20883 0.21609 0.22138 0.22268 0.22627 Alpha virt. eigenvalues -- 0.23112 0.23566 0.23913 0.24329 0.24784 Alpha virt. eigenvalues -- 0.24866 0.24978 0.25442 0.25579 0.25935 Alpha virt. eigenvalues -- 0.26160 0.26421 0.26610 0.27187 0.27453 Alpha virt. eigenvalues -- 0.27518 0.27831 0.28183 0.28323 0.28351 Alpha virt. eigenvalues -- 0.28600 0.28805 0.28927 0.29117 0.29367 Alpha virt. eigenvalues -- 0.29533 0.29625 0.29874 0.30177 0.30326 Alpha virt. eigenvalues -- 0.30494 0.30801 0.31179 0.31520 0.31605 Alpha virt. eigenvalues -- 0.31682 0.31970 0.32176 0.32545 0.32942 Alpha virt. eigenvalues -- 0.33213 0.33602 0.33693 0.34358 0.34539 Alpha virt. eigenvalues -- 0.34719 0.35191 0.35661 0.36536 0.36779 Alpha virt. eigenvalues -- 0.37063 0.37643 0.37898 0.38322 0.38670 Alpha virt. eigenvalues -- 0.39106 0.39341 0.39573 0.39920 0.39976 Alpha virt. eigenvalues -- 0.40407 0.40472 0.40695 0.41009 0.41196 Alpha virt. eigenvalues -- 0.41333 0.41512 0.41543 0.42236 0.42500 Alpha virt. eigenvalues -- 0.42593 0.42902 0.43251 0.43697 0.43990 Alpha virt. eigenvalues -- 0.44358 0.44550 0.45084 0.45392 0.45457 Alpha virt. eigenvalues -- 0.45674 0.45795 0.46010 0.46606 0.46731 Alpha virt. eigenvalues -- 0.47113 0.47169 0.47459 0.48079 0.48330 Alpha virt. eigenvalues -- 0.48622 0.49117 0.49457 0.49597 0.49775 Alpha virt. eigenvalues -- 0.49975 0.50038 0.50310 0.50542 0.50803 Alpha virt. eigenvalues -- 0.51068 0.51373 0.51430 0.51690 0.51841 Alpha virt. eigenvalues -- 0.51983 0.52247 0.52327 0.52619 0.52745 Alpha virt. eigenvalues -- 0.53046 0.53246 0.53671 0.53826 0.53954 Alpha virt. eigenvalues -- 0.54181 0.54394 0.54609 0.54707 0.55121 Alpha virt. eigenvalues -- 0.55318 0.55377 0.55548 0.55590 0.55812 Alpha virt. eigenvalues -- 0.56034 0.56101 0.56429 0.56566 0.56945 Alpha virt. eigenvalues -- 0.57368 0.57457 0.57881 0.58164 0.58316 Alpha virt. eigenvalues -- 0.58646 0.58897 0.59041 0.59280 0.59538 Alpha virt. eigenvalues -- 0.59715 0.59903 0.60191 0.60377 0.60536 Alpha virt. eigenvalues -- 0.60832 0.61009 0.61223 0.61431 0.61846 Alpha virt. eigenvalues -- 0.62064 0.62303 0.62415 0.62671 0.62832 Alpha virt. eigenvalues -- 0.63341 0.63602 0.63973 0.64097 0.64247 Alpha virt. eigenvalues -- 0.64801 0.65244 0.65558 0.65885 0.65976 Alpha virt. eigenvalues -- 0.66215 0.66996 0.67089 0.67486 0.67840 Alpha virt. eigenvalues -- 0.68161 0.68596 0.68910 0.69004 0.69239 Alpha virt. eigenvalues -- 0.69746 0.70338 0.70590 0.70777 0.71322 Alpha virt. eigenvalues -- 0.71492 0.71819 0.72097 0.72194 0.72547 Alpha virt. eigenvalues -- 0.72825 0.73185 0.73445 0.74061 0.74719 Alpha virt. eigenvalues -- 0.74860 0.74894 0.75159 0.75659 0.75997 Alpha virt. eigenvalues -- 0.76142 0.76415 0.76723 0.77279 0.77583 Alpha virt. eigenvalues -- 0.77746 0.78054 0.78396 0.78616 0.78863 Alpha virt. eigenvalues -- 0.78917 0.79196 0.79819 0.79900 0.80028 Alpha virt. eigenvalues -- 0.80376 0.81172 0.81507 0.82035 0.82189 Alpha virt. eigenvalues -- 0.82498 0.83107 0.83412 0.83491 0.83967 Alpha virt. eigenvalues -- 0.84121 0.84840 0.84940 0.85585 0.86007 Alpha virt. eigenvalues -- 0.86533 0.86871 0.87074 0.87568 0.87921 Alpha virt. eigenvalues -- 0.88632 0.88967 0.89058 0.89388 0.89973 Alpha virt. eigenvalues -- 0.90150 0.90453 0.90632 0.91352 0.91695 Alpha virt. eigenvalues -- 0.92070 0.92745 0.93044 0.93304 0.93380 Alpha virt. eigenvalues -- 0.93903 0.94578 0.94851 0.95150 0.95477 Alpha virt. eigenvalues -- 0.96026 0.96438 0.96706 0.96919 0.97108 Alpha virt. eigenvalues -- 0.97417 0.97869 0.98287 0.98539 0.98647 Alpha virt. eigenvalues -- 0.98986 0.99334 0.99746 1.00021 1.00501 Alpha virt. eigenvalues -- 1.00735 1.01479 1.01757 1.01814 1.02365 Alpha virt. eigenvalues -- 1.02507 1.03068 1.03241 1.03506 1.04194 Alpha virt. eigenvalues -- 1.04467 1.04954 1.05651 1.06055 1.06605 Alpha virt. eigenvalues -- 1.06848 1.07257 1.07561 1.08051 1.08304 Alpha virt. eigenvalues -- 1.08841 1.09363 1.09720 1.10570 1.10848 Alpha virt. eigenvalues -- 1.11230 1.11748 1.12181 1.12732 1.13214 Alpha virt. eigenvalues -- 1.13278 1.13479 1.14265 1.14363 1.15068 Alpha virt. eigenvalues -- 1.15371 1.15515 1.15815 1.16170 1.16250 Alpha virt. eigenvalues -- 1.16597 1.16955 1.17134 1.17768 1.18038 Alpha virt. eigenvalues -- 1.18158 1.18443 1.18894 1.19294 1.19388 Alpha virt. eigenvalues -- 1.19709 1.20233 1.20427 1.20691 1.21194 Alpha virt. eigenvalues -- 1.21486 1.21814 1.22041 1.22828 1.23242 Alpha virt. eigenvalues -- 1.23640 1.24622 1.25226 1.25320 1.25449 Alpha virt. eigenvalues -- 1.25675 1.26681 1.27069 1.27221 1.27511 Alpha virt. eigenvalues -- 1.27909 1.28283 1.28447 1.28694 1.29184 Alpha virt. eigenvalues -- 1.29575 1.29871 1.29956 1.30506 1.30548 Alpha virt. eigenvalues -- 1.31377 1.31580 1.31976 1.32385 1.32538 Alpha virt. eigenvalues -- 1.33179 1.33245 1.33741 1.33960 1.34274 Alpha virt. eigenvalues -- 1.34945 1.35437 1.35772 1.36386 1.36462 Alpha virt. eigenvalues -- 1.37013 1.37852 1.38253 1.38761 1.39386 Alpha virt. eigenvalues -- 1.39711 1.40269 1.40446 1.40951 1.41647 Alpha virt. eigenvalues -- 1.41849 1.42461 1.42938 1.43103 1.43294 Alpha virt. eigenvalues -- 1.43699 1.44096 1.44618 1.45599 1.46511 Alpha virt. eigenvalues -- 1.47262 1.47553 1.47930 1.48673 1.49472 Alpha virt. eigenvalues -- 1.50795 1.51399 1.53064 1.53416 1.54154 Alpha virt. eigenvalues -- 1.54280 1.54850 1.55936 1.58068 1.58761 Alpha virt. eigenvalues -- 1.59003 1.59233 1.59499 1.59787 1.60358 Alpha virt. eigenvalues -- 1.60768 1.61038 1.61782 1.62624 1.62916 Alpha virt. eigenvalues -- 1.63447 1.64714 1.65343 1.65726 1.66067 Alpha virt. eigenvalues -- 1.66460 1.67507 1.67685 1.68380 1.69200 Alpha virt. eigenvalues -- 1.70303 1.70774 1.70903 1.71181 1.71739 Alpha virt. eigenvalues -- 1.72216 1.72977 1.73425 1.73964 1.74383 Alpha virt. eigenvalues -- 1.74600 1.75166 1.75190 1.75538 1.75783 Alpha virt. eigenvalues -- 1.76098 1.76379 1.76649 1.77119 1.77604 Alpha virt. eigenvalues -- 1.78497 1.78673 1.78978 1.79707 1.80061 Alpha virt. eigenvalues -- 1.80910 1.81240 1.82386 1.82828 1.83450 Alpha virt. eigenvalues -- 1.83979 1.84230 1.85049 1.85331 1.85576 Alpha virt. eigenvalues -- 1.85654 1.86057 1.86405 1.87059 1.87524 Alpha virt. eigenvalues -- 1.87987 1.88121 1.88193 1.88760 1.89298 Alpha virt. eigenvalues -- 1.89405 1.90179 1.90686 1.91206 1.91645 Alpha virt. eigenvalues -- 1.92415 1.92630 1.92988 1.93872 1.94649 Alpha virt. eigenvalues -- 1.95220 1.95782 1.96438 1.97471 1.98260 Alpha virt. eigenvalues -- 1.99678 2.00084 2.00881 2.01353 2.01685 Alpha virt. eigenvalues -- 2.03254 2.05755 2.08155 2.09557 2.10244 Alpha virt. eigenvalues -- 2.10657 2.11018 2.11230 2.11432 2.12157 Alpha virt. eigenvalues -- 2.12645 2.12788 2.13283 2.13883 2.14023 Alpha virt. eigenvalues -- 2.14243 2.14461 2.14576 2.14846 2.15181 Alpha virt. eigenvalues -- 2.15496 2.15566 2.15800 2.16537 2.17161 Alpha virt. eigenvalues -- 2.17633 2.17997 2.18444 2.18760 2.19434 Alpha virt. eigenvalues -- 2.19849 2.20445 2.20895 2.21245 2.22134 Alpha virt. eigenvalues -- 2.22390 2.22683 2.23282 2.23574 2.24078 Alpha virt. eigenvalues -- 2.24903 2.25448 2.26032 2.26357 2.26725 Alpha virt. eigenvalues -- 2.26919 2.27272 2.27449 2.27505 2.27884 Alpha virt. eigenvalues -- 2.28164 2.28524 2.29049 2.29428 2.29798 Alpha virt. eigenvalues -- 2.30460 2.30962 2.31703 2.32517 2.32814 Alpha virt. eigenvalues -- 2.33298 2.33562 2.34310 2.35233 2.36008 Alpha virt. eigenvalues -- 2.36081 2.36537 2.37066 2.37881 2.38017 Alpha virt. eigenvalues -- 2.38432 2.39011 2.39209 2.39556 2.40991 Alpha virt. eigenvalues -- 2.41108 2.41724 2.43846 2.46131 2.46357 Alpha virt. eigenvalues -- 2.47165 2.47536 2.48290 2.48555 2.49061 Alpha virt. eigenvalues -- 2.49339 2.49619 2.49995 2.50312 2.50597 Alpha virt. eigenvalues -- 2.50987 2.51678 2.51986 2.52435 2.53265 Alpha virt. eigenvalues -- 2.53522 2.53603 2.54170 2.54722 2.55101 Alpha virt. eigenvalues -- 2.55692 2.56350 2.57251 2.58396 2.59172 Alpha virt. eigenvalues -- 2.60238 2.61186 2.62272 2.63406 2.64471 Alpha virt. eigenvalues -- 2.64680 2.65364 2.66083 2.66362 2.67133 Alpha virt. eigenvalues -- 2.68117 2.68956 2.69270 2.69867 2.70074 Alpha virt. eigenvalues -- 2.70663 2.72705 2.72996 2.73565 2.74719 Alpha virt. eigenvalues -- 2.76776 2.77988 2.78791 2.79300 2.79542 Alpha virt. eigenvalues -- 2.79621 2.80420 2.80891 2.81300 2.81903 Alpha virt. eigenvalues -- 2.82440 2.84031 2.84741 2.85160 2.85642 Alpha virt. eigenvalues -- 2.86133 2.86559 2.87131 2.88475 2.88813 Alpha virt. eigenvalues -- 2.89496 2.89632 2.90620 2.91541 2.92034 Alpha virt. eigenvalues -- 2.93932 2.94274 2.95730 2.96832 2.97341 Alpha virt. eigenvalues -- 2.98084 2.98517 2.99854 3.00513 3.00768 Alpha virt. eigenvalues -- 3.01707 3.02227 3.02912 3.03255 3.03830 Alpha virt. eigenvalues -- 3.04426 3.05023 3.05267 3.05666 3.06110 Alpha virt. eigenvalues -- 3.07347 3.07578 3.08056 3.08479 3.08537 Alpha virt. eigenvalues -- 3.08921 3.09414 3.09851 3.10381 3.10782 Alpha virt. eigenvalues -- 3.10931 3.11458 3.11929 3.12306 3.13183 Alpha virt. eigenvalues -- 3.14244 3.14334 3.14743 3.15271 3.16055 Alpha virt. eigenvalues -- 3.16378 3.16765 3.17257 3.17488 3.18075 Alpha virt. eigenvalues -- 3.18789 3.19041 3.19283 3.19743 3.20072 Alpha virt. eigenvalues -- 3.20308 3.20812 3.21207 3.21920 3.22646 Alpha virt. eigenvalues -- 3.23099 3.23344 3.23588 3.24603 3.25316 Alpha virt. eigenvalues -- 3.26217 3.26755 3.27158 3.27221 3.27406 Alpha virt. eigenvalues -- 3.28122 3.28655 3.29056 3.29224 3.29605 Alpha virt. eigenvalues -- 3.30342 3.30616 3.31090 3.31295 3.31650 Alpha virt. eigenvalues -- 3.32333 3.33447 3.33792 3.34352 3.34728 Alpha virt. eigenvalues -- 3.35415 3.35636 3.35923 3.36207 3.36648 Alpha virt. eigenvalues -- 3.36915 3.37442 3.38258 3.38547 3.38632 Alpha virt. eigenvalues -- 3.38958 3.39544 3.39634 3.40107 3.40395 Alpha virt. eigenvalues -- 3.40794 3.41122 3.41615 3.41780 3.41889 Alpha virt. eigenvalues -- 3.42125 3.42194 3.42585 3.42917 3.43133 Alpha virt. eigenvalues -- 3.43623 3.43919 3.44354 3.44531 3.45060 Alpha virt. eigenvalues -- 3.45265 3.45535 3.45747 3.46298 3.46678 Alpha virt. eigenvalues -- 3.47289 3.47483 3.48073 3.49009 3.49639 Alpha virt. eigenvalues -- 3.49924 3.50897 3.51115 3.51524 3.52274 Alpha virt. eigenvalues -- 3.52802 3.53354 3.53768 3.53882 3.54752 Alpha virt. eigenvalues -- 3.54912 3.55737 3.56172 3.56842 3.57179 Alpha virt. eigenvalues -- 3.57576 3.58197 3.58605 3.59129 3.59236 Alpha virt. eigenvalues -- 3.59613 3.60260 3.60590 3.61064 3.61786 Alpha virt. eigenvalues -- 3.61900 3.62892 3.63670 3.63867 3.64526 Alpha virt. eigenvalues -- 3.64652 3.65307 3.65715 3.65983 3.66498 Alpha virt. eigenvalues -- 3.67369 3.68238 3.69560 3.69811 3.70314 Alpha virt. eigenvalues -- 3.70594 3.70880 3.71649 3.71819 3.71992 Alpha virt. eigenvalues -- 3.72139 3.72737 3.73353 3.73741 3.74303 Alpha virt. eigenvalues -- 3.74601 3.75102 3.75384 3.76024 3.76251 Alpha virt. eigenvalues -- 3.76919 3.77182 3.79020 3.79341 3.79378 Alpha virt. eigenvalues -- 3.81293 3.82050 3.82377 3.84172 3.84572 Alpha virt. eigenvalues -- 3.85293 3.85684 3.85886 3.86180 3.86639 Alpha virt. eigenvalues -- 3.87390 3.88403 3.89034 3.89303 3.89839 Alpha virt. eigenvalues -- 3.90387 3.94503 3.94872 3.95136 3.96595 Alpha virt. eigenvalues -- 3.99762 4.00153 4.00768 4.00865 4.01514 Alpha virt. eigenvalues -- 4.01604 4.02206 4.02888 4.04539 4.05813 Alpha virt. eigenvalues -- 4.06016 4.06694 4.09145 4.09237 4.09601 Alpha virt. eigenvalues -- 4.09928 4.10354 4.10690 4.10810 4.11351 Alpha virt. eigenvalues -- 4.12138 4.12495 4.13031 4.13715 4.13815 Alpha virt. eigenvalues -- 4.14355 4.14844 4.15800 4.15967 4.16434 Alpha virt. eigenvalues -- 4.16887 4.17929 4.18895 4.19448 4.20225 Alpha virt. eigenvalues -- 4.20498 4.20696 4.21430 4.21782 4.22198 Alpha virt. eigenvalues -- 4.24483 4.26200 4.27050 4.27961 4.28417 Alpha virt. eigenvalues -- 4.29683 4.30440 4.31312 4.41346 4.42060 Alpha virt. eigenvalues -- 4.43744 4.44398 4.51027 4.51412 4.51708 Alpha virt. eigenvalues -- 4.52542 4.60629 4.60883 4.61798 4.61896 Alpha virt. eigenvalues -- 4.75884 4.76225 4.77086 4.77422 4.77761 Alpha virt. eigenvalues -- 4.78189 4.78885 4.79847 5.16574 5.17111 Alpha virt. eigenvalues -- 5.17492 5.17996 5.49496 7.25225 7.32132 Alpha virt. eigenvalues -- 11.19749 11.21964 11.34798 13.93650 13.95520 Alpha virt. eigenvalues -- 14.10495 14.16360 14.24962 14.26301 23.40454 Alpha virt. eigenvalues -- 23.40531 23.41702 23.43504 23.75276 23.75682 Alpha virt. eigenvalues -- 23.76052 23.76088 23.76576 23.76908 23.77502 Alpha virt. eigenvalues -- 23.77750 23.83582 23.83817 23.84589 23.85172 Alpha virt. eigenvalues -- 23.92963 23.93286 23.94315 23.94539 23.97185 Alpha virt. eigenvalues -- 23.98016 23.99619 23.99867 24.00473 24.00702 Alpha virt. eigenvalues -- 24.00995 24.01583 24.02000 24.02163 24.02402 Alpha virt. eigenvalues -- 24.03616 24.10954 24.11575 24.12215 24.12893 Alpha virt. eigenvalues -- 140.62841 163.10985 163.19563 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.127071 2 P 0.094340 3 Si 0.103746 4 C -0.296177 5 C 0.146970 6 C -0.172844 7 H 0.027447 8 C 0.144602 9 C -0.178311 10 H 0.026524 11 C 0.149410 12 C -0.275046 13 H 0.122585 14 H 0.073827 15 H 0.111833 16 C -0.253391 17 H 0.099504 18 H 0.090828 19 H 0.091086 20 C -0.334036 21 H 0.113288 22 H 0.090280 23 H 0.134173 24 C -0.315337 25 C 0.123938 26 C -0.194480 27 H 0.023853 28 C 0.179147 29 C -0.216615 30 H 0.022955 31 C 0.179968 32 C -0.243897 33 H 0.109569 34 H 0.077006 35 H 0.110443 36 C -0.250301 37 H 0.098615 38 H 0.092575 39 H 0.090101 40 C -0.247832 41 H 0.115514 42 H 0.078672 43 H 0.105998 44 C -0.271269 45 C 0.073162 46 C -0.169947 47 H 0.026894 48 C 0.141087 49 C -0.171272 50 H 0.027437 51 C 0.149348 52 C -0.270663 53 H 0.099859 54 H 0.088034 55 H 0.119603 56 C -0.251808 57 H 0.098414 58 H 0.093893 59 H 0.087822 60 C -0.278390 61 H 0.119196 62 H 0.066233 63 H 0.122366 64 C -0.192012 65 C 0.102097 66 C -0.165029 67 H 0.024614 68 C 0.138647 69 C -0.164723 70 H 0.023415 71 C 0.073324 72 C -0.263983 73 H 0.120749 74 H 0.064849 75 H 0.111508 76 C -0.251198 77 H 0.097377 78 H 0.087766 79 H 0.092169 80 C -0.273560 81 H 0.121463 82 H 0.073190 83 H 0.101739 84 P 0.000000 85 P 0.000000 86 Si 0.000000 87 C 0.000000 88 C 0.000000 89 C 0.000000 90 H 0.000000 91 C 0.000000 92 C 0.000000 93 H 0.000000 94 C 0.000000 95 C 0.000000 96 H 0.000000 97 H 0.000000 98 H 0.000000 99 C 0.000000 100 H 0.000000 101 H 0.000000 102 H 0.000000 103 C 0.000000 104 H 0.000000 105 H 0.000000 106 H 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 H 0.000000 111 C 0.000000 112 C 0.000000 113 H 0.000000 114 C 0.000000 115 C 0.000000 116 H 0.000000 117 H 0.000000 118 H 0.000000 119 C 0.000000 120 H 0.000000 121 H 0.000000 122 H 0.000000 123 C 0.000000 124 H 0.000000 125 H 0.000000 126 H 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 H 0.000000 131 C 0.000000 132 C 0.000000 133 H 0.000000 134 C 0.000000 135 C 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 C 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 C 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 C 0.000000 148 C 0.000000 149 C 0.000000 150 H 0.000000 151 C 0.000000 152 C 0.000000 153 H 0.000000 154 C 0.000000 155 C 0.000000 156 H 0.000000 157 H 0.000000 158 H 0.000000 159 C 0.000000 160 H 0.000000 161 H 0.000000 162 H 0.000000 163 C 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.127071 2 P 0.094340 3 Si 0.103746 4 C -0.296177 5 C 0.146970 6 C -0.145397 8 C 0.144602 9 C -0.151786 11 C 0.149410 12 C 0.033199 16 C 0.028027 20 C 0.003704 24 C -0.315337 25 C 0.123938 26 C -0.170627 28 C 0.179147 29 C -0.193660 31 C 0.179968 32 C 0.053121 36 C 0.030990 40 C 0.052353 44 C -0.271269 45 C 0.073162 46 C -0.143053 48 C 0.141087 49 C -0.143835 51 C 0.149348 52 C 0.036833 56 C 0.028321 60 C 0.029404 64 C -0.192012 65 C 0.102097 66 C -0.140415 68 C 0.138647 69 C -0.141308 71 C 0.073324 72 C 0.033122 76 C 0.026114 80 C 0.022832 84 P 0.000000 85 P 0.000000 86 Si 0.000000 87 C 0.000000 88 C 0.000000 89 C 0.000000 91 C 0.000000 92 C 0.000000 94 C 0.000000 95 C 0.000000 99 C 0.000000 103 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 111 C 0.000000 112 C 0.000000 114 C 0.000000 115 C 0.000000 119 C 0.000000 123 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 131 C 0.000000 132 C 0.000000 134 C 0.000000 135 C 0.000000 139 C 0.000000 143 C 0.000000 147 C 0.000000 148 C 0.000000 149 C 0.000000 151 C 0.000000 152 C 0.000000 154 C 0.000000 155 C 0.000000 159 C 0.000000 163 C 0.000000 Mulliken charges condensed to fragments: 1 0.000000 2 0.000000 Electronic spatial extent (au): = 32165.6763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4157 Y= 0.9417 Z= -0.0927 Tot= 2.5944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.9062 YY= -248.9548 ZZ= -237.3696 XY= -3.6659 XZ= -4.3707 YZ= 2.4568 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1707 YY= -6.8780 ZZ= 4.7073 XY= -3.6659 XZ= -4.3707 YZ= 2.4568 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2017.3340 YYY= -854.9257 ZZZ= -126.0078 XYY= -680.3572 XXY= -307.2794 XXZ= -71.5114 XZZ= -653.3612 YZZ= -267.6244 YYZ= -24.6780 XYZ= -0.0346 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18486.7812 YYYY= -14758.9273 ZZZZ= -10370.4813 XXXY= 175.5863 XXXZ= -110.9705 YYYX= 159.4491 YYYZ= 975.0579 ZZZX= -86.6574 ZZZY= 1002.8285 XXYY= -5256.5953 XXZZ= -4741.2680 YYZZ= -4179.9931 XXYZ= 246.6353 YYXZ= 27.6521 ZZXY= 209.6379 N-N= 5.172112171704D+03 E-N=-1.590371181645D+04 KE= 2.362514493854D+03 Leave Link 601 at Fri Jun 17 13:28:05 2016, MaxMem= 2147483648 cpu: 6.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 3 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 98636356 Counterpoise: doing MCBS calculation for fragment 2 Leave Link 122 at Fri Jun 17 13:28:06 2016, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l301.exe) Basis read from rwf: (5D, 7F) No pseudopotential information found on rwf file. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5271.5895330890 Hartrees. IExCor= 3630 DFT=T Ex+Corr=B97D ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NAtoms= 166 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1956217577 Hartrees. Nuclear repulsion after empirical dispersion term = 5271.3939113313 Hartrees. No density basis found on file 718. Leave Link 301 at Fri Jun 17 13:28:06 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/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= 1185 RedAO= T EigKep= 3.44D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1120 1121 1122 1125 1125 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jun 17 13:28:11 2016, MaxMem= 2147483648 cpu: 34.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jun 17 13:28:11 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.56980095454 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Jun 17 13:28:24 2016, MaxMem= 2147483648 cpu: 105.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4823687 IEndB= 4823687 NGot= 2147483648 MDV= 2144273034 LenX= 2144273034 LenY= 2142676602 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2368.74416832308 DIIS: error= 1.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.74416832308 IErMin= 1 ErrMin= 1.68D-02 ErrMax= 1.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D+00 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.32D-01 WtEn= 1.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.81D-03 MaxDP=3.06D-01 OVMax= 4.94D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.40D-03 CP: 9.75D-01 E= -2368.46014190656 Delta-E= 0.284026416519 Rises=F Damp=T DIIS: error= 1.20D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2368.74416832308 IErMin= 2 ErrMin= 1.20D-02 ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-01 BMatP= 1.11D+00 IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01 Coeff-Com: 0.316D+00 0.684D+00 Coeff-En: 0.578D+00 0.422D+00 Coeff: 0.347D+00 0.653D+00 Gap= -0.100 Goal= None Shift= 0.000 RMSDP=2.00D-03 MaxDP=3.00D-01 DE= 2.84D-01 OVMax= 8.07D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 1.76D-03 CP: 9.36D-01 3.40D-01 E= -2366.09890926008 Delta-E= 2.361232646482 Rises=F Damp=F DIIS: error= 2.97D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2368.74416832308 IErMin= 2 ErrMin= 1.20D-02 ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D+00 BMatP= 3.73D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 8 forward-backward iterations Coeff-En: 0.394D+00 0.468D+00 0.139D+00 Coeff: 0.394D+00 0.468D+00 0.139D+00 Gap= -0.024 Goal= None Shift= 0.000 RMSDP=1.75D-03 MaxDP=2.77D-01 DE= 2.36D+00 OVMax= 8.13D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 7.32D-04 CP: 9.68D-01 6.12D-01 1.27D-01 E= -2369.77082162713 Delta-E= -3.671912367049 Rises=F Damp=F DIIS: error= 5.91D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.77082162713 IErMin= 4 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 3.73D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: 0.243D+00-0.323D-01 0.123D-01 0.777D+00 Coeff-En: 0.670D-01 0.000D+00 0.000D+00 0.933D+00 Coeff: 0.232D+00-0.304D-01 0.116D-01 0.786D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=4.03D-04 MaxDP=3.70D-02 DE=-3.67D+00 OVMax= 1.32D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 3.07D-04 CP: 9.74D-01 4.60D-01 1.06D-01 8.04D-01 E= -2369.86537648196 Delta-E= -0.094554854824 Rises=F Damp=F DIIS: error= 4.39D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.86537648196 IErMin= 5 ErrMin= 4.39D-03 ErrMax= 4.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-02 BMatP= 1.30D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.39D-02 Coeff-Com: 0.153D+00-0.104D+00-0.654D-02 0.581D+00 0.376D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.174D+00 0.826D+00 Coeff: 0.147D+00-0.998D-01-0.625D-02 0.564D+00 0.396D+00 Gap= 0.049 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.79D-02 DE=-9.46D-02 OVMax= 1.36D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 1.54D-04 CP: 9.76D-01 4.56D-01 1.05D-01 8.34D-01 3.30D-01 E= -2369.90140207232 Delta-E= -0.036025590365 Rises=F Damp=F DIIS: error= 3.47D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.90140207232 IErMin= 6 ErrMin= 3.47D-03 ErrMax= 3.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-03 BMatP= 3.78D-02 IDIUse=3 WtCom= 9.65D-01 WtEn= 3.47D-02 Coeff-Com: 0.694D-01-0.657D-01 0.290D-02 0.291D+00 0.306D+00 0.396D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.226D+00 0.774D+00 Coeff: 0.670D-01-0.635D-01 0.280D-02 0.281D+00 0.304D+00 0.410D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.47D-02 DE=-3.60D-02 OVMax= 4.79D-02 Cycle 7 Pass 0 IDiag 1: RMSU= 7.37D-05 CP: 9.75D-01 4.59D-01 1.09D-01 8.39D-01 4.72D-01 CP: 5.18D-01 E= -2369.91016650928 Delta-E= -0.008764436958 Rises=F Damp=F DIIS: error= 1.20D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91016650928 IErMin= 7 ErrMin= 1.20D-03 ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 8.89D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 Coeff-Com: 0.220D-01-0.319D-01 0.743D-02 0.100D+00 0.155D+00 0.330D+00 Coeff-Com: 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.201D+00 Coeff-En: 0.799D+00 Coeff: 0.217D-01-0.315D-01 0.735D-02 0.993D-01 0.153D+00 0.328D+00 Coeff: 0.422D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=5.14D-05 MaxDP=3.09D-03 DE=-8.76D-03 OVMax= 2.02D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 3.25D-05 CP: 9.75D-01 4.54D-01 1.12D-01 8.36D-01 4.76D-01 CP: 5.97D-01 4.98D-01 E= -2369.91233814205 Delta-E= -0.002171632776 Rises=F Damp=F DIIS: error= 3.98D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91233814205 IErMin= 8 ErrMin= 3.98D-04 ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-04 BMatP= 2.13D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.768D-02-0.172D-01 0.482D-02 0.280D-01 0.407D-01 0.127D+00 Coeff-Com: 0.268D+00 0.541D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.695D-01 0.931D+00 Coeff: 0.765D-02-0.171D-01 0.480D-02 0.279D-01 0.406D-01 0.127D+00 Coeff: 0.267D+00 0.543D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.71D-03 DE=-2.17D-03 OVMax= 9.47D-03 Cycle 9 Pass 0 IDiag 1: RMSU= 2.13D-05 CP: 9.76D-01 4.52D-01 1.13D-01 8.33D-01 4.77D-01 CP: 5.89D-01 6.15D-01 8.96D-01 E= -2369.91258681925 Delta-E= -0.000248677200 Rises=F Damp=F DIIS: error= 4.47D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91258681925 IErMin= 8 ErrMin= 3.98D-04 ErrMax= 4.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 3.23D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 Coeff-Com: 0.192D-02-0.741D-02 0.173D-02-0.405D-02-0.241D-01-0.219D-01 Coeff-Com: 0.651D-01 0.482D+00 0.507D+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 0.258D+00 0.742D+00 Coeff: 0.192D-02-0.738D-02 0.172D-02-0.403D-02-0.240D-01-0.218D-01 Coeff: 0.648D-01 0.481D+00 0.508D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=1.27D-03 DE=-2.49D-04 OVMax= 5.47D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 1.11D-05 CP: 9.76D-01 4.50D-01 1.15D-01 8.33D-01 4.69D-01 CP: 6.13D-01 6.22D-01 1.06D+00 7.32D-01 E= -2369.91273820173 Delta-E= -0.000151382473 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.91273820173 IErMin=10 ErrMin= 1.66D-04 ErrMax= 1.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: 0.613D-03-0.266D-02 0.350D-03-0.726D-02-0.286D-01-0.480D-01 Coeff-Com: -0.144D-01 0.235D+00 0.395D+00 0.470D+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 0.159D+00 0.841D+00 Coeff: 0.612D-03-0.265D-02 0.349D-03-0.724D-02-0.286D-01-0.479D-01 Coeff: -0.143D-01 0.235D+00 0.394D+00 0.470D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=6.98D-04 DE=-1.51D-04 OVMax= 2.41D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 11 Pass 1 IDiag 1: E= -2369.91196037676 Delta-E= 0.000777824967 Rises=F Damp=F DIIS: error= 3.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91196037676 IErMin= 1 ErrMin= 3.72D-04 ErrMax= 3.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-04 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.88D-06 MaxDP=6.98D-04 DE= 7.78D-04 OVMax= 4.39D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 4.32D-04 CP: 9.92D-01 E= -2369.91205459963 Delta-E= -0.000094222873 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.91205459963 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 1.85D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.300D+00 0.700D+00 Coeff-En: 0.743D-01 0.926D+00 Coeff: 0.299D+00 0.701D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=2.29D-03 DE=-9.42D-05 OVMax= 1.07D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 2.29D-05 CP: 9.92D-01 1.00D+00 E= -2369.91180210548 Delta-E= 0.000252494155 Rises=F Damp=F DIIS: error= 5.89D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.91205459963 IErMin= 2 ErrMin= 2.96D-04 ErrMax= 5.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-04 BMatP= 6.70D-05 IDIUse=3 WtCom= 2.92D-01 WtEn= 7.08D-01 Coeff-Com: 0.855D-02 0.663D+00 0.329D+00 Coeff-En: 0.000D+00 0.719D+00 0.281D+00 Coeff: 0.250D-02 0.702D+00 0.295D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.33D-05 MaxDP=1.46D-03 DE= 2.52D-04 OVMax= 6.07D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.75D-06 CP: 9.92D-01 1.00D+00 4.34D-01 E= -2369.91212557568 Delta-E= -0.000323470200 Rises=F Damp=F DIIS: error= 1.10D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.91212557568 IErMin= 4 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 6.70D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.341D-03 0.489D+00 0.193D+00 0.318D+00 Coeff-En: 0.000D+00 0.194D+00 0.000D+00 0.806D+00 Coeff: 0.341D-03 0.489D+00 0.192D+00 0.318D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.88D-06 MaxDP=2.94D-04 DE=-3.23D-04 OVMax= 1.26D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 1.04D-06 CP: 9.92D-01 1.00D+00 3.37D-01 4.51D-01 E= -2369.91213838982 Delta-E= -0.000012814141 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91213838982 IErMin= 5 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03 0.310D+00 0.118D+00 0.228D+00 0.344D+00 Coeff: -0.255D-03 0.310D+00 0.118D+00 0.228D+00 0.344D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=3.97D-05 DE=-1.28D-05 OVMax= 1.92D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 9.92D-01 1.00D+00 3.34D-01 4.88D-01 7.28D-01 E= -2369.91213861690 Delta-E= -0.000000227081 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91213861690 IErMin= 6 ErrMin= 3.22D-06 ErrMax= 3.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 2.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-03 0.162D+00 0.609D-01 0.124D+00 0.247D+00 0.406D+00 Coeff: -0.205D-03 0.162D+00 0.609D-01 0.124D+00 0.247D+00 0.406D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=2.42D-05 DE=-2.27D-07 OVMax= 1.02D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.54D-07 CP: 9.92D-01 1.00D+00 3.36D-01 4.81D-01 7.36D-01 CP: 7.43D-01 E= -2369.91213863456 Delta-E= -0.000000017662 Rises=F Damp=F DIIS: error= 1.75D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91213863456 IErMin= 7 ErrMin= 1.75D-06 ErrMax= 1.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.731D-01 0.272D-01 0.569D-01 0.129D+00 0.306D+00 Coeff-Com: 0.408D+00 Coeff: -0.114D-03 0.731D-01 0.272D-01 0.569D-01 0.129D+00 0.306D+00 Coeff: 0.408D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=9.58D-06 DE=-1.77D-08 OVMax= 4.40D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 5.17D-08 CP: 9.92D-01 1.00D+00 3.34D-01 4.81D-01 7.44D-01 CP: 8.01D-01 7.10D-01 E= -2369.91213863861 Delta-E= -0.000000004045 Rises=F Damp=F DIIS: error= 6.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91213863861 IErMin= 8 ErrMin= 6.45D-07 ErrMax= 6.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-10 BMatP= 3.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-04 0.148D-01 0.542D-02 0.121D-01 0.358D-01 0.127D+00 Coeff-Com: 0.300D+00 0.505D+00 Coeff: -0.339D-04 0.148D-01 0.542D-02 0.121D-01 0.358D-01 0.127D+00 Coeff: 0.300D+00 0.505D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=3.29D-06 DE=-4.05D-09 OVMax= 7.47D-06 Cycle 19 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.92D-01 1.00D+00 3.35D-01 4.83D-01 7.47D-01 CP: 8.10D-01 7.45D-01 6.77D-01 E= -2369.91213863885 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91213863885 IErMin= 9 ErrMin= 2.86D-07 ErrMax= 2.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-11 BMatP= 4.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.262D-02 0.894D-03 0.244D-02 0.115D-01 0.561D-01 Coeff-Com: 0.169D+00 0.357D+00 0.400D+00 Coeff: -0.113D-04 0.262D-02 0.894D-03 0.244D-02 0.115D-01 0.561D-01 Coeff: 0.169D+00 0.357D+00 0.400D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=7.77D-07 DE=-2.44D-10 OVMax= 2.65D-06 SCF Done: E(RB97D) = -2369.91213864 A.U. after 19 cycles NFock= 19 Conv=0.82D-08 -V/T= 2.0031 KE= 2.362552933657D+03 PE=-1.610237181384D+04 EE= 6.098512830214D+03 Leave Link 502 at Fri Jun 17 13:38:54 2016, MaxMem= 2147483648 cpu: 5016.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.25583 -76.24646 -65.36590 -9.91514 -9.91307 Alpha occ. eigenvalues -- -9.91303 -9.91235 -9.91142 -9.91065 -9.90909 Alpha occ. eigenvalues -- -9.90745 -9.90664 -9.90650 -9.90425 -9.90332 Alpha occ. eigenvalues -- -9.90216 -9.90205 -9.90115 -9.90014 -9.89784 Alpha occ. eigenvalues -- -9.89772 -9.89754 -9.89438 -9.89421 -9.89345 Alpha occ. eigenvalues -- -9.89216 -9.89146 -9.89145 -9.89108 -9.88971 Alpha occ. eigenvalues -- -9.88869 -9.88775 -9.88726 -9.88681 -9.88544 Alpha occ. eigenvalues -- -9.88468 -9.88386 -9.88302 -9.88246 -6.32969 Alpha occ. eigenvalues -- -6.32115 -5.07239 -4.55390 -4.55267 -4.54995 Alpha occ. eigenvalues -- -4.54568 -4.54420 -4.54076 -3.49223 -3.48674 Alpha occ. eigenvalues -- -3.48411 -0.78683 -0.78582 -0.77995 -0.77587 Alpha occ. eigenvalues -- -0.71570 -0.71427 -0.71222 -0.71109 -0.70622 Alpha occ. eigenvalues -- -0.70479 -0.70286 -0.70064 -0.63662 -0.63442 Alpha occ. eigenvalues -- -0.63379 -0.63173 -0.62937 -0.62594 -0.61298 Alpha occ. eigenvalues -- -0.61238 -0.61196 -0.60975 -0.60677 -0.60330 Alpha occ. eigenvalues -- -0.55533 -0.54551 -0.51720 -0.51642 -0.51130 Alpha occ. eigenvalues -- -0.50963 -0.50887 -0.50656 -0.49337 -0.48508 Alpha occ. eigenvalues -- -0.44245 -0.43554 -0.43432 -0.43197 -0.42544 Alpha occ. eigenvalues -- -0.42259 -0.41980 -0.40616 -0.39433 -0.38726 Alpha occ. eigenvalues -- -0.38373 -0.38125 -0.37945 -0.37839 -0.37548 Alpha occ. eigenvalues -- -0.37491 -0.37101 -0.36995 -0.36899 -0.36675 Alpha occ. eigenvalues -- -0.36522 -0.36485 -0.36214 -0.35910 -0.35759 Alpha occ. eigenvalues -- -0.35595 -0.35515 -0.35460 -0.35300 -0.35045 Alpha occ. eigenvalues -- -0.34953 -0.34822 -0.34780 -0.34662 -0.34542 Alpha occ. eigenvalues -- -0.34386 -0.34092 -0.33347 -0.33152 -0.32345 Alpha occ. eigenvalues -- -0.32148 -0.31639 -0.31542 -0.31391 -0.30356 Alpha occ. eigenvalues -- -0.30170 -0.29688 -0.29559 -0.29409 -0.29058 Alpha occ. eigenvalues -- -0.28897 -0.28797 -0.28353 -0.27532 -0.27474 Alpha occ. eigenvalues -- -0.26514 -0.23145 -0.22319 -0.21081 -0.21032 Alpha occ. eigenvalues -- -0.20732 -0.20703 -0.20473 -0.20115 -0.19541 Alpha occ. eigenvalues -- -0.17069 -0.14810 Alpha virt. eigenvalues -- -0.10204 -0.04837 -0.04398 -0.03742 -0.03433 Alpha virt. eigenvalues -- -0.02941 -0.02668 -0.02333 -0.01969 -0.00223 Alpha virt. eigenvalues -- 0.01607 0.02056 0.02983 0.03365 0.03827 Alpha virt. eigenvalues -- 0.04125 0.04482 0.04891 0.05042 0.05403 Alpha virt. eigenvalues -- 0.05577 0.05912 0.06069 0.06342 0.06496 Alpha virt. eigenvalues -- 0.06777 0.07032 0.07349 0.07561 0.07911 Alpha virt. eigenvalues -- 0.08107 0.08407 0.08555 0.08931 0.09041 Alpha virt. eigenvalues -- 0.09605 0.09703 0.10150 0.10462 0.10671 Alpha virt. eigenvalues -- 0.10942 0.11036 0.11457 0.11830 0.12036 Alpha virt. eigenvalues -- 0.12190 0.12421 0.12501 0.12813 0.12953 Alpha virt. eigenvalues -- 0.13071 0.13608 0.13795 0.13900 0.14306 Alpha virt. eigenvalues -- 0.14418 0.14680 0.14896 0.15688 0.16173 Alpha virt. eigenvalues -- 0.16426 0.16786 0.17227 0.17459 0.17957 Alpha virt. eigenvalues -- 0.18313 0.18536 0.18897 0.18993 0.19809 Alpha virt. eigenvalues -- 0.20033 0.20186 0.20493 0.20795 0.20850 Alpha virt. eigenvalues -- 0.21352 0.21479 0.21762 0.22407 0.22817 Alpha virt. eigenvalues -- 0.23061 0.23858 0.24071 0.24292 0.24577 Alpha virt. eigenvalues -- 0.24788 0.24820 0.25634 0.25801 0.25899 Alpha virt. eigenvalues -- 0.26619 0.26780 0.26911 0.27365 0.27469 Alpha virt. eigenvalues -- 0.27708 0.28150 0.28258 0.28351 0.28543 Alpha virt. eigenvalues -- 0.28786 0.28819 0.29071 0.29176 0.29379 Alpha virt. eigenvalues -- 0.29558 0.29893 0.30065 0.30310 0.30455 Alpha virt. eigenvalues -- 0.30684 0.30900 0.31068 0.31507 0.31530 Alpha virt. eigenvalues -- 0.31708 0.32230 0.32473 0.32731 0.32970 Alpha virt. eigenvalues -- 0.33632 0.33766 0.34214 0.34438 0.34953 Alpha virt. eigenvalues -- 0.35381 0.35643 0.36015 0.36169 0.36612 Alpha virt. eigenvalues -- 0.37228 0.37433 0.37500 0.38175 0.38697 Alpha virt. eigenvalues -- 0.39077 0.39324 0.39754 0.39862 0.40368 Alpha virt. eigenvalues -- 0.40418 0.40631 0.41015 0.41139 0.41409 Alpha virt. eigenvalues -- 0.41518 0.41753 0.42165 0.42592 0.42805 Alpha virt. eigenvalues -- 0.43396 0.43571 0.43898 0.44149 0.44390 Alpha virt. eigenvalues -- 0.44656 0.44889 0.45091 0.45298 0.45759 Alpha virt. eigenvalues -- 0.45858 0.46037 0.46383 0.46851 0.47243 Alpha virt. eigenvalues -- 0.47265 0.47382 0.47805 0.48151 0.48434 Alpha virt. eigenvalues -- 0.48845 0.49149 0.49288 0.49674 0.49768 Alpha virt. eigenvalues -- 0.50190 0.50376 0.50721 0.50984 0.51115 Alpha virt. eigenvalues -- 0.51291 0.51561 0.51642 0.51796 0.52038 Alpha virt. eigenvalues -- 0.52213 0.52423 0.52496 0.52599 0.52855 Alpha virt. eigenvalues -- 0.53197 0.53596 0.53709 0.54031 0.54326 Alpha virt. eigenvalues -- 0.54422 0.54619 0.54720 0.55030 0.55356 Alpha virt. eigenvalues -- 0.55516 0.55701 0.55938 0.56072 0.56183 Alpha virt. eigenvalues -- 0.56318 0.56519 0.56784 0.57198 0.57255 Alpha virt. eigenvalues -- 0.57408 0.57819 0.58137 0.58244 0.58597 Alpha virt. eigenvalues -- 0.58794 0.59168 0.59356 0.59507 0.59872 Alpha virt. eigenvalues -- 0.60014 0.60403 0.60530 0.60780 0.61011 Alpha virt. eigenvalues -- 0.61209 0.61347 0.61561 0.61848 0.62089 Alpha virt. eigenvalues -- 0.62577 0.62881 0.63005 0.63082 0.63403 Alpha virt. eigenvalues -- 0.63999 0.64215 0.64481 0.64925 0.65092 Alpha virt. eigenvalues -- 0.65385 0.65592 0.66077 0.66568 0.67004 Alpha virt. eigenvalues -- 0.67062 0.67391 0.67733 0.67840 0.68509 Alpha virt. eigenvalues -- 0.68779 0.68802 0.69118 0.69511 0.69635 Alpha virt. eigenvalues -- 0.70253 0.70750 0.70816 0.70958 0.71037 Alpha virt. eigenvalues -- 0.71209 0.71652 0.72223 0.72390 0.72879 Alpha virt. eigenvalues -- 0.73315 0.73645 0.74096 0.74328 0.74402 Alpha virt. eigenvalues -- 0.75236 0.75506 0.75764 0.75996 0.76384 Alpha virt. eigenvalues -- 0.76625 0.76858 0.76943 0.77532 0.77645 Alpha virt. eigenvalues -- 0.77740 0.78208 0.78674 0.78871 0.79152 Alpha virt. eigenvalues -- 0.79329 0.79827 0.80669 0.80868 0.81129 Alpha virt. eigenvalues -- 0.81416 0.81877 0.81952 0.82183 0.82444 Alpha virt. eigenvalues -- 0.82773 0.83389 0.83523 0.83811 0.84905 Alpha virt. eigenvalues -- 0.84985 0.85733 0.86123 0.86487 0.86626 Alpha virt. eigenvalues -- 0.86989 0.87302 0.88208 0.88594 0.89025 Alpha virt. eigenvalues -- 0.89564 0.89660 0.90107 0.90635 0.91279 Alpha virt. eigenvalues -- 0.91433 0.91753 0.92068 0.92518 0.92816 Alpha virt. eigenvalues -- 0.93192 0.93961 0.94105 0.94560 0.94979 Alpha virt. eigenvalues -- 0.95357 0.95666 0.95843 0.96060 0.96251 Alpha virt. eigenvalues -- 0.96735 0.96849 0.97173 0.97742 0.97980 Alpha virt. eigenvalues -- 0.98687 0.98892 0.99387 0.99700 0.99824 Alpha virt. eigenvalues -- 0.99993 1.00519 1.01013 1.01355 1.01470 Alpha virt. eigenvalues -- 1.01917 1.02417 1.02764 1.03237 1.03380 Alpha virt. eigenvalues -- 1.03822 1.04087 1.04858 1.05061 1.05211 Alpha virt. eigenvalues -- 1.05715 1.06116 1.06610 1.06988 1.07283 Alpha virt. eigenvalues -- 1.07677 1.08034 1.08572 1.08829 1.09178 Alpha virt. eigenvalues -- 1.09788 1.10458 1.11147 1.11581 1.11877 Alpha virt. eigenvalues -- 1.12026 1.12701 1.13151 1.13332 1.13532 Alpha virt. eigenvalues -- 1.13750 1.14320 1.14637 1.15324 1.15580 Alpha virt. eigenvalues -- 1.15933 1.16097 1.16516 1.16976 1.17367 Alpha virt. eigenvalues -- 1.17635 1.17881 1.18032 1.18243 1.18508 Alpha virt. eigenvalues -- 1.18984 1.19267 1.19518 1.19996 1.20192 Alpha virt. eigenvalues -- 1.20649 1.20908 1.21173 1.21443 1.21590 Alpha virt. eigenvalues -- 1.21811 1.22329 1.22823 1.23441 1.24029 Alpha virt. eigenvalues -- 1.24810 1.25252 1.25419 1.26144 1.26268 Alpha virt. eigenvalues -- 1.26480 1.26817 1.27273 1.27590 1.27913 Alpha virt. eigenvalues -- 1.28083 1.28210 1.28702 1.29073 1.29448 Alpha virt. eigenvalues -- 1.29773 1.30089 1.30248 1.30829 1.31120 Alpha virt. eigenvalues -- 1.31606 1.32203 1.32467 1.32762 1.33137 Alpha virt. eigenvalues -- 1.33391 1.33592 1.34379 1.35023 1.35465 Alpha virt. eigenvalues -- 1.35687 1.36087 1.36609 1.37340 1.37717 Alpha virt. eigenvalues -- 1.38144 1.38809 1.39482 1.39733 1.40003 Alpha virt. eigenvalues -- 1.40255 1.40778 1.40918 1.41333 1.41761 Alpha virt. eigenvalues -- 1.42637 1.42724 1.42900 1.43035 1.43853 Alpha virt. eigenvalues -- 1.44122 1.44492 1.45609 1.45671 1.46273 Alpha virt. eigenvalues -- 1.47146 1.48022 1.48402 1.49223 1.49578 Alpha virt. eigenvalues -- 1.50423 1.51331 1.53054 1.53874 1.54464 Alpha virt. eigenvalues -- 1.55130 1.55697 1.57011 1.58117 1.58437 Alpha virt. eigenvalues -- 1.59376 1.59600 1.60273 1.60495 1.60869 Alpha virt. eigenvalues -- 1.61707 1.62091 1.62241 1.62992 1.63762 Alpha virt. eigenvalues -- 1.63888 1.64369 1.65164 1.66030 1.66997 Alpha virt. eigenvalues -- 1.67449 1.67683 1.68769 1.69126 1.69673 Alpha virt. eigenvalues -- 1.70330 1.71496 1.71692 1.71789 1.71951 Alpha virt. eigenvalues -- 1.72659 1.73070 1.73679 1.74237 1.74585 Alpha virt. eigenvalues -- 1.75050 1.75322 1.75814 1.75930 1.76306 Alpha virt. eigenvalues -- 1.76871 1.77147 1.77350 1.78029 1.78814 Alpha virt. eigenvalues -- 1.78880 1.79021 1.80099 1.80620 1.80929 Alpha virt. eigenvalues -- 1.81295 1.82160 1.82685 1.83322 1.83445 Alpha virt. eigenvalues -- 1.84161 1.84501 1.85513 1.85721 1.85975 Alpha virt. eigenvalues -- 1.86158 1.86741 1.87317 1.87790 1.88038 Alpha virt. eigenvalues -- 1.88276 1.88995 1.89330 1.89800 1.90127 Alpha virt. eigenvalues -- 1.90708 1.90981 1.91497 1.91834 1.92945 Alpha virt. eigenvalues -- 1.93474 1.93531 1.94126 1.94708 1.95013 Alpha virt. eigenvalues -- 1.95821 1.96911 1.97286 1.98062 1.98474 Alpha virt. eigenvalues -- 1.98886 2.00626 2.01965 2.02307 2.03326 Alpha virt. eigenvalues -- 2.05157 2.06886 2.08992 2.09513 2.09643 Alpha virt. eigenvalues -- 2.10125 2.10699 2.11487 2.11833 2.12326 Alpha virt. eigenvalues -- 2.13038 2.13595 2.13753 2.13938 2.14370 Alpha virt. eigenvalues -- 2.14459 2.14657 2.14835 2.14938 2.15432 Alpha virt. eigenvalues -- 2.15889 2.16507 2.16682 2.16983 2.17261 Alpha virt. eigenvalues -- 2.17771 2.17883 2.18933 2.19236 2.19704 Alpha virt. eigenvalues -- 2.20033 2.20161 2.20560 2.20807 2.21806 Alpha virt. eigenvalues -- 2.22505 2.22864 2.23536 2.24030 2.24364 Alpha virt. eigenvalues -- 2.25040 2.25586 2.26044 2.26670 2.27092 Alpha virt. eigenvalues -- 2.27135 2.27231 2.27717 2.28384 2.28555 Alpha virt. eigenvalues -- 2.28719 2.29217 2.29813 2.30172 2.30587 Alpha virt. eigenvalues -- 2.31011 2.31392 2.32294 2.33022 2.33375 Alpha virt. eigenvalues -- 2.33603 2.34434 2.35335 2.35558 2.36585 Alpha virt. eigenvalues -- 2.36802 2.37296 2.37691 2.38011 2.38166 Alpha virt. eigenvalues -- 2.38833 2.39210 2.39827 2.40902 2.41200 Alpha virt. eigenvalues -- 2.43032 2.43990 2.44863 2.45973 2.46033 Alpha virt. eigenvalues -- 2.46853 2.46998 2.47488 2.48592 2.48888 Alpha virt. eigenvalues -- 2.49083 2.50347 2.50624 2.51699 2.52186 Alpha virt. eigenvalues -- 2.52425 2.52944 2.53479 2.53709 2.53960 Alpha virt. eigenvalues -- 2.54224 2.54691 2.54966 2.55574 2.55823 Alpha virt. eigenvalues -- 2.57639 2.58264 2.59173 2.59388 2.60789 Alpha virt. eigenvalues -- 2.61137 2.62086 2.63612 2.64134 2.65975 Alpha virt. eigenvalues -- 2.66396 2.66747 2.67645 2.67898 2.68737 Alpha virt. eigenvalues -- 2.69450 2.70435 2.71187 2.71815 2.72049 Alpha virt. eigenvalues -- 2.72294 2.73378 2.73812 2.74196 2.76356 Alpha virt. eigenvalues -- 2.77578 2.78319 2.78805 2.79262 2.79711 Alpha virt. eigenvalues -- 2.80433 2.81100 2.81344 2.82163 2.82982 Alpha virt. eigenvalues -- 2.83751 2.84567 2.85336 2.85856 2.85970 Alpha virt. eigenvalues -- 2.86455 2.88100 2.88292 2.89341 2.89746 Alpha virt. eigenvalues -- 2.91336 2.91630 2.92117 2.92419 2.92938 Alpha virt. eigenvalues -- 2.93616 2.95243 2.95467 2.97083 2.97687 Alpha virt. eigenvalues -- 2.98381 2.99051 2.99713 3.00303 3.01895 Alpha virt. eigenvalues -- 3.02126 3.02317 3.03119 3.03949 3.04784 Alpha virt. eigenvalues -- 3.05533 3.05637 3.06328 3.06827 3.07136 Alpha virt. eigenvalues -- 3.07462 3.08088 3.08229 3.08734 3.09133 Alpha virt. eigenvalues -- 3.09500 3.09907 3.10132 3.10961 3.11347 Alpha virt. eigenvalues -- 3.11526 3.12229 3.12664 3.13165 3.14060 Alpha virt. eigenvalues -- 3.14358 3.15271 3.15832 3.16060 3.16332 Alpha virt. eigenvalues -- 3.16742 3.16848 3.17478 3.17796 3.18419 Alpha virt. eigenvalues -- 3.18619 3.19075 3.20137 3.20314 3.20716 Alpha virt. eigenvalues -- 3.21724 3.21812 3.21924 3.22756 3.23298 Alpha virt. eigenvalues -- 3.23587 3.24052 3.24721 3.25421 3.26160 Alpha virt. eigenvalues -- 3.26757 3.27049 3.27369 3.28225 3.28706 Alpha virt. eigenvalues -- 3.29179 3.29303 3.29775 3.29940 3.30644 Alpha virt. eigenvalues -- 3.31165 3.31771 3.32351 3.32547 3.33182 Alpha virt. eigenvalues -- 3.33378 3.34039 3.34340 3.34983 3.35388 Alpha virt. eigenvalues -- 3.35683 3.36229 3.37046 3.37115 3.37809 Alpha virt. eigenvalues -- 3.37935 3.38446 3.38598 3.39023 3.39324 Alpha virt. eigenvalues -- 3.40017 3.40301 3.40617 3.41027 3.41171 Alpha virt. eigenvalues -- 3.41436 3.41624 3.42000 3.42156 3.42371 Alpha virt. eigenvalues -- 3.42694 3.43134 3.43290 3.43399 3.43769 Alpha virt. eigenvalues -- 3.43969 3.44236 3.44750 3.45090 3.45229 Alpha virt. eigenvalues -- 3.45595 3.46415 3.46864 3.47411 3.48319 Alpha virt. eigenvalues -- 3.48391 3.48944 3.49913 3.50262 3.51053 Alpha virt. eigenvalues -- 3.51246 3.51644 3.51778 3.52088 3.53423 Alpha virt. eigenvalues -- 3.53686 3.54462 3.54717 3.55277 3.56270 Alpha virt. eigenvalues -- 3.56393 3.56490 3.56909 3.57467 3.57851 Alpha virt. eigenvalues -- 3.58124 3.58509 3.58789 3.59360 3.59734 Alpha virt. eigenvalues -- 3.60075 3.60620 3.60901 3.62265 3.62456 Alpha virt. eigenvalues -- 3.62872 3.64000 3.64854 3.65114 3.65338 Alpha virt. eigenvalues -- 3.65647 3.66486 3.67002 3.68209 3.68424 Alpha virt. eigenvalues -- 3.68983 3.69262 3.69876 3.70096 3.70427 Alpha virt. eigenvalues -- 3.70578 3.71307 3.71595 3.72206 3.72487 Alpha virt. eigenvalues -- 3.73324 3.73765 3.74362 3.74722 3.74958 Alpha virt. eigenvalues -- 3.75459 3.75924 3.76587 3.76926 3.77389 Alpha virt. eigenvalues -- 3.77552 3.79365 3.79400 3.80129 3.81676 Alpha virt. eigenvalues -- 3.81721 3.82568 3.84738 3.85086 3.85207 Alpha virt. eigenvalues -- 3.85924 3.86106 3.86487 3.87321 3.87510 Alpha virt. eigenvalues -- 3.88324 3.88873 3.89065 3.89725 3.92142 Alpha virt. eigenvalues -- 3.93404 3.94969 3.95166 3.97267 3.98658 Alpha virt. eigenvalues -- 3.99704 4.01055 4.01154 4.01651 4.02449 Alpha virt. eigenvalues -- 4.02739 4.03522 4.04331 4.05743 4.05776 Alpha virt. eigenvalues -- 4.06351 4.07587 4.09329 4.09635 4.10311 Alpha virt. eigenvalues -- 4.10413 4.10889 4.11072 4.11367 4.11833 Alpha virt. eigenvalues -- 4.12476 4.12599 4.12752 4.13053 4.13693 Alpha virt. eigenvalues -- 4.14116 4.14530 4.14619 4.15416 4.15704 Alpha virt. eigenvalues -- 4.17837 4.18335 4.19524 4.20228 4.21330 Alpha virt. eigenvalues -- 4.22054 4.22441 4.23318 4.23494 4.24604 Alpha virt. eigenvalues -- 4.26649 4.27234 4.27629 4.28513 4.29308 Alpha virt. eigenvalues -- 4.30243 4.30800 4.31037 4.41967 4.42962 Alpha virt. eigenvalues -- 4.43983 4.44772 4.51226 4.51743 4.52143 Alpha virt. eigenvalues -- 4.52861 4.60938 4.61857 4.62001 4.64076 Alpha virt. eigenvalues -- 4.76249 4.76809 4.77407 4.77770 4.78107 Alpha virt. eigenvalues -- 4.78578 4.79199 4.80417 5.17266 5.17572 Alpha virt. eigenvalues -- 5.18560 5.18741 5.53281 7.25593 7.31593 Alpha virt. eigenvalues -- 11.17197 11.24475 11.36960 13.91030 13.97622 Alpha virt. eigenvalues -- 14.10569 14.12998 14.27604 14.28717 23.40244 Alpha virt. eigenvalues -- 23.40491 23.42875 23.45331 23.75738 23.75888 Alpha virt. eigenvalues -- 23.76173 23.76520 23.76633 23.77192 23.77595 Alpha virt. eigenvalues -- 23.78982 23.83910 23.84257 23.85021 23.85660 Alpha virt. eigenvalues -- 23.93419 23.94103 23.94541 23.95492 23.98137 Alpha virt. eigenvalues -- 23.98701 24.00066 24.00347 24.00549 24.01010 Alpha virt. eigenvalues -- 24.01529 24.01852 24.02005 24.02508 24.03255 Alpha virt. eigenvalues -- 24.03647 24.11679 24.12063 24.13052 24.13702 Alpha virt. eigenvalues -- 140.66769 163.11787 163.18859 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.000000 2 P 0.000000 3 Si 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 C 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 C 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 H 0.000000 31 C 0.000000 32 C 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 C 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 C 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 C 0.000000 45 C 0.000000 46 C 0.000000 47 H 0.000000 48 C 0.000000 49 C 0.000000 50 H 0.000000 51 C 0.000000 52 C 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 C 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 C 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 C 0.000000 65 C 0.000000 66 C 0.000000 67 H 0.000000 68 C 0.000000 69 C 0.000000 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 H 0.000000 74 H 0.000000 75 H 0.000000 76 C 0.000000 77 H 0.000000 78 H 0.000000 79 H 0.000000 80 C 0.000000 81 H 0.000000 82 H 0.000000 83 H 0.000000 84 P 0.138278 85 P 0.130655 86 Si 0.044083 87 C -0.283521 88 C 0.139992 89 C -0.179813 90 H 0.025925 91 C 0.144648 92 C -0.168280 93 H 0.027691 94 C 0.107278 95 C -0.272727 96 H 0.123918 97 H 0.074991 98 H 0.112168 99 C -0.250064 100 H 0.099022 101 H 0.094997 102 H 0.085609 103 C -0.266492 104 H 0.127888 105 H 0.080617 106 H 0.096722 107 C -0.313079 108 C 0.161601 109 C -0.202349 110 H 0.021803 111 C 0.155618 112 C -0.154598 113 H 0.024199 114 C 0.118627 115 C -0.249908 116 H 0.121085 117 H 0.071052 118 H 0.105670 119 C -0.251107 120 H 0.088721 121 H 0.085950 122 H 0.085003 123 C -0.242989 124 H 0.111869 125 H 0.074955 126 H 0.095332 127 C -0.258515 128 C 0.124812 129 C -0.175866 130 H 0.026093 131 C 0.160766 132 C -0.192570 133 H 0.031681 134 C 0.145171 135 C -0.295253 136 H 0.103262 137 H 0.107145 138 H 0.098075 139 C -0.254761 140 H 0.097681 141 H 0.095282 142 H 0.086950 143 C -0.285373 144 H 0.116557 145 H 0.066727 146 H 0.121783 147 C -0.155869 148 C 0.092754 149 C -0.160737 150 H 0.027221 151 C 0.134326 152 C -0.170551 153 H 0.024569 154 C 0.076704 155 C -0.270490 156 H 0.109621 157 H 0.073302 158 H 0.115005 159 C -0.250805 160 H 0.092452 161 H 0.086795 162 H 0.100904 163 C -0.275511 164 H 0.112183 165 H 0.071723 166 H 0.105712 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 2 P 0.000000 3 Si 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 8 C 0.000000 9 C 0.000000 11 C 0.000000 12 C 0.000000 16 C 0.000000 20 C 0.000000 24 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 31 C 0.000000 32 C 0.000000 36 C 0.000000 40 C 0.000000 44 C 0.000000 45 C 0.000000 46 C 0.000000 48 C 0.000000 49 C 0.000000 51 C 0.000000 52 C 0.000000 56 C 0.000000 60 C 0.000000 64 C 0.000000 65 C 0.000000 66 C 0.000000 68 C 0.000000 69 C 0.000000 71 C 0.000000 72 C 0.000000 76 C 0.000000 80 C 0.000000 84 P 0.138278 85 P 0.130655 86 Si 0.044083 87 C -0.283521 88 C 0.139992 89 C -0.153888 91 C 0.144648 92 C -0.140589 94 C 0.107278 95 C 0.038351 99 C 0.029564 103 C 0.038735 107 C -0.313079 108 C 0.161601 109 C -0.180546 111 C 0.155618 112 C -0.130399 114 C 0.118627 115 C 0.047900 119 C 0.008567 123 C 0.039167 127 C -0.258515 128 C 0.124812 129 C -0.149772 131 C 0.160766 132 C -0.160888 134 C 0.145171 135 C 0.013229 139 C 0.025152 143 C 0.019694 147 C -0.155869 148 C 0.092754 149 C -0.133516 151 C 0.134326 152 C -0.145981 154 C 0.076704 155 C 0.027439 159 C 0.029347 163 C 0.014108 Mulliken charges condensed to fragments: 1 0.000000 2 0.000000 Electronic spatial extent (au): = 31585.3786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2535 Y= -1.0198 Z= 1.2109 Tot= 2.7540 Quadrupole moment (field-independent basis, Debye-Ang): XX= -239.3471 YY= -243.4987 ZZ= -245.0751 XY= -1.3554 XZ= -6.2039 YZ= 3.7875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2932 YY= -0.8584 ZZ= -2.4348 XY= -1.3554 XZ= -6.2039 YZ= 3.7875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2039.7707 YYY= 906.2839 ZZZ= 132.6826 XYY= 657.7871 XXY= 247.4988 XXZ= 63.9517 XZZ= 685.7534 YZZ= 287.3161 YYZ= 56.1467 XYZ= -6.1913 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21319.1237 YYYY= -17150.2873 ZZZZ= -4820.4847 XXXY= -54.0129 XXXZ= -222.7513 YYYX= -601.8100 YYYZ= -875.6966 ZZZX= -95.3780 ZZZY= -866.8827 XXYY= -5932.5884 XXZZ= -4369.7375 YYZZ= -3599.7315 XXYZ= -281.1290 YYXZ= -49.8924 ZZXY= -108.2557 N-N= 5.271393911331D+03 E-N=-1.610237185063D+04 KE= 2.362552933657D+03 Leave Link 601 at Fri Jun 17 13:38:55 2016, MaxMem= 2147483648 cpu: 6.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l122.exe) CPIOFr: IOpCl= 0 IRwI=-1 IRwCP= 731 ICalc= 4 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 121151632 Restoring MOs from calculation 1 to rwf. CPIOFr: IOpCl= 0 IRwI=-2 IRwCP= 731 ICalc= 0 LCPTot= 8575252 Len1MO= 22515276 IndFrg= 31090528 Counterpoise corrected energy = -4739.921281453596 BSSE energy = 0.007516694322 sum of monomers = -4739.794058398425 complexation energy = -84.55 kcal/mole (raw) complexation energy = -79.83 kcal/mole (corrected) Leave Link 122 at Fri Jun 17 13:38:56 2016, MaxMem= 2147483648 cpu: 9.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 2000-SLATER\SP\RB97D\6-311G(2d,p)\C72H88P4Si2\KJI\17-Jun-2 016\0\\#p 6-311g(2d,p) b97d counterpoise=2\\sisi_dim\\0,1\P,0,2.221624 ,-1.342845,1.110898\P,0,2.030066,2.127898,-0.447118\Si,0,1.18769,0.019 818,-0.414032\C,0,3.788396,-2.180792,0.571776\C,0,4.424254,-2.951256,1 .585455\C,0,5.611759,-3.634931,1.292324\H,0,6.090762,-4.208199,2.08720 6\C,0,6.188469,-3.617858,0.020939\C,0,5.527481,-2.896332,-0.975685\H,0 ,5.946467,-2.876248,-1.982555\C,0,4.347282,-2.184306,-0.729779\C,0,3.8 71519,-3.078796,2.990388\H,0,3.953763,-2.138265,3.550475\H,0,4.41133,- 3.858539,3.541908\H,0,2.804442,-3.341364,2.966074\C,0,7.4455,-4.399625 ,-0.282716\H,0,7.20126,-5.41201,-0.640798\H,0,8.071937,-4.508134,0.612 052\H,0,8.037901,-3.908651,-1.065856\C,0,3.73295,-1.438025,-1.885496\H ,0,2.706268,-1.778875,-2.067729\H,0,4.311618,-1.597535,-2.804096\H,0,3 .700897,-0.354545,-1.70288\C,0,2.78515,-0.130339,2.402984\C,0,1.954181 ,0.005768,3.549074\C,0,2.324401,0.885448,4.572647\H,0,1.671393,0.98510 2,5.44058\C,0,3.498227,1.639533,4.510138\C,0,4.309246,1.491005,3.38176 3\H,0,5.227056,2.076366,3.308199\C,0,3.980652,0.631853,2.325679\C,0,0. 661778,-0.763316,3.698169\H,0,-0.017278,-0.553517,2.859228\H,0,0.15319 9,-0.491331,4.631636\H,0,0.835684,-1.847153,3.691488\C,0,3.855192,2.62 2175,5.600959\H,0,3.485025,3.629372,5.353895\H,0,4.942862,2.695605,5.7 31046\H,0,3.407769,2.331384,6.560241\C,0,4.933043,0.567189,1.154028\H, 0,5.568074,-0.327575,1.199984\H,0,5.582402,1.451485,1.145841\H,0,4.391 863,0.529633,0.204226\C,0,2.875344,2.49777,-2.058096\C,0,2.716966,1.83 3174,-3.302784\C,0,3.568603,2.162522,-4.369881\H,0,3.432212,1.645389,- 5.320771\C,0,4.553789,3.143989,-4.269729\C,0,4.666971,3.828455,-3.0547 96\H,0,5.409041,4.621834,-2.956623\C,0,3.861564,3.52523,-1.954174\C,0, 1.642023,0.809951,-3.594814\H,0,1.978609,-0.210002,-3.37532\H,0,1.3732 17,0.844953,-4.659035\H,0,0.73985,0.985564,-3.005685\C,0,5.471017,3.45 8074,-5.429212\H,0,6.445244,2.960908,-5.304693\H,0,5.662636,4.536963,- 5.502957\H,0,5.041409,3.114785,-6.378968\C,0,4.065704,4.322212,-0.6809 88\H,0,3.146895,4.84453,-0.381636\H,0,4.858648,5.067648,-0.820111\H,0, 4.339843,3.663326,0.154945\C,0,0.757853,3.45445,-0.170939\C,0,0.720578 ,3.980515,1.152524\C,0,-0.122036,5.05818,1.444185\H,0,-0.147106,5.4389 33,2.465722\C,0,-0.922763,5.66063,0.472759\C,0,-0.882424,5.133962,-0.8 17979\H,0,-1.518794,5.571493,-1.587469\C,0,-0.070221,4.046231,-1.16446 2\C,0,1.569455,3.42474,2.274576\H,0,1.411622,2.352278,2.429246\H,0,1.3 38766,3.939057,3.215901\H,0,2.639796,3.542758,2.063582\C,0,-1.787462,6 .853807,0.798224\H,0,-1.276094,7.792516,0.534196\H,0,-2.023593,6.88962 9,1.868535\H,0,-2.730023,6.816044,0.238575\C,0,-0.162597,3.542912,-2.5 83815\H,0,0.813047,3.513531,-3.077889\H,0,-0.828185,4.188272,-3.170577 \H,0,-0.586027,2.529946,-2.600253\P,0,-2.410902,1.163958,-0.854854\P,0 ,-1.61501,-2.314699,-0.577881\Si,0,-0.96514,-0.285419,0.118658\C,0,-3. 070978,2.527124,0.206252\C,0,-4.000241,3.380308,-0.45507\C,0,-4.586341 ,4.436387,0.248799\H,0,-5.308301,5.069189,-0.269316\C,0,-4.272523,4.70 6696,1.583597\C,0,-3.324597,3.891842,2.20002\H,0,-3.044597,4.095809,3. 233776\C,0,-2.715975,2.811682,1.546477\C,0,-4.399894,3.192525,-1.90439 4\H,0,-5.002773,2.285332,-2.045854\H,0,-4.98388,4.053515,-2.251953\H,0 ,-3.515251,3.087247,-2.548593\C,0,-4.914233,5.862957,2.31353\H,0,-4.53 3448,6.823953,1.937635\H,0,-6.003858,5.865302,2.172177\H,0,-4.705719,5 .817052,3.389875\C,0,-1.733104,1.991011,2.342833\H,0,-0.766808,1.90513 5,1.835967\H,0,-1.553703,2.45024,3.322292\H,0,-2.108574,0.971272,2.512 344\C,0,-3.859814,0.068396,-1.239209\C,0,-3.878157,-0.513807,-2.534171 \C,0,-4.911627,-1.392074,-2.876349\H,0,-4.909261,-1.842066,-3.869841\C ,0,-5.936618,-1.715307,-1.982942\C,0,-5.916588,-1.117083,-0.722368\H,0 ,-6.698026,-1.363654,-0.004019\C,0,-4.900432,-0.238846,-0.327407\C,0,- 2.797805,-0.23728,-3.556913\H,0,-1.823451,-0.598373,-3.201986\H,0,-3.0 27089,-0.743532,-4.502942\H,0,-2.693713,0.839675,-3.748007\C,0,-7.0034 6,-2.718927,-2.347566\H,0,-6.725455,-3.716612,-1.976036\H,0,-7.968844, -2.456735,-1.894784\H,0,-7.133924,-2.787693,-3.43517\C,0,-4.964783,0.3 23444,1.072455\H,0,-5.338794,1.355917,1.07596\H,0,-5.624332,-0.293202, 1.694208\H,0,-3.974033,0.348641,1.53219\C,0,-3.033228,-3.078433,0.3333 06\C,0,-3.538753,-2.730211,1.610075\C,0,-4.769572,-3.262429,2.027614\H ,0,-5.157155,-2.968001,3.004084\C,0,-5.50218,-4.157718,1.252462\C,0,-4 .95501,-4.552594,0.026848\H,0,-5.488953,-5.278557,-0.587422\C,0,-3.754 534,-4.02668,-0.451712\C,0,-2.824009,-1.875003,2.631764\H,0,-3.519325, -1.16889,3.101056\H,0,-2.41185,-2.513948,3.425785\H,0,-1.990479,-1.308 117,2.212262\C,0,-6.848355,-4.674229,1.70266\H,0,-7.660765,-4.169787,1 .157249\H,0,-6.946624,-5.750843,1.508408\H,0,-7.004214,-4.49811,2.7743 68\C,0,-3.265474,-4.488119,-1.809394\H,0,-2.244424,-4.890078,-1.757971 \H,0,-3.924774,-5.270441,-2.205733\H,0,-3.25275,-3.649605,-2.51911\C,0 ,-0.153994,-3.448133,-0.532184\C,0,0.573724,-3.57349,-1.74582\C,0,1.70 1713,-4.40119,-1.786517\H,0,2.264397,-4.474578,-2.717433\C,0,2.133282, -5.123216,-0.671685\C,0,1.390349,-5.009332,0.506393\H,0,1.713337,-5.55 6712,1.392379\C,0,0.266176,-4.183705,0.603923\C,0,0.194623,-2.815739,- 2.999684\H,0,0.236118,-1.730703,-2.82773\H,0,0.883174,-3.060448,-3.818 108\H,0,-0.829418,-3.051869,-3.317514\C,0,3.386679,-5.961964,-0.717454 \H,0,3.255228,-6.901912,-0.164434\H,0,3.668234,-6.199935,-1.751114\H,0 ,4.220934,-5.415093,-0.256785\C,0,-0.422777,-4.064022,1.93861\H,0,-1.4 51164,-4.443619,1.903004\H,0,0.129416,-4.618189,2.707479\H,0,-0.473192 ,-3.012838,2.239914\\Version=ES64L-G09RevD.01\State=1-A\HF=-2369.91213 86\RMSD=8.208e-09\Dipole=-0.5258994,-0.0808527,0.20933\Quadrupole=3.23 61366,-4.8892424,1.6531058,-0.8737304,-6.105214,4.5499775\PG=C01 [X(C7 2H88P4Si2)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 1 days 2 hours 22 minutes 9.5 seconds. File lengths (MBytes): RWF= 4250 Int= 0 D2E= 0 Chk= 1205 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 17 13:39:12 2016.