/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_1927/Gau-434057.inp" -scrdir="/scratch/kji/LSF_1927/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_d01/l1.exe PID= 434058. 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 24-Jun-2014 ****************************************** %chk=dippgepyrb97dtd.chk %mem=16gb %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=131072 ---------------------------------------------------------------------- #p td=(50-50) b97d/6-311g(2d,p) guess=read geom=checkpoint scrf=(iefpc m,solvent=toluene) ---------------------------------------------------------------------- 1/4=131072,29=2,38=1/1; 2/4=131072,12=2,40=1/2; 3/4=131072,5=4,6=6,7=102,11=9,14=-4,16=1,25=1,30=1,70=2201,72=13,74=-42,116=-2/1,2,8,3; 4/4=131072,5=1/1; 5/4=131072,5=2,38=6,53=13/2; 8/4=131072,6=1,10=2/1; 9/4=131072,42=1,48=2,70=2/14; 6/4=131072,7=2,8=2,9=2,10=2/1; 99/4=131072,5=1,9=1/99; Leave Link 1 at Tue Jun 24 18:29:01 2014, MaxMem= 2147483648 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l101.exe) --------- dippgepyr --------- Structure from the checkpoint file: "dippgepyrb97dtd.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,0.0192162235,0.0456857182,0.0071817117 P,0,0.0449209461,0.026949982,3.4279671152 C,0,0.9348883765,0.0280845594,-1.6164262801 C,0,0.1588983914,0.1133297461,-2.8071408481 C,0,0.8064734545,0.0987717618,-4.0492693812 H,0,0.2078233298,0.1862020172,-4.9547661329 C,0,2.1894832281,-0.0301893147,-4.1441124876 C,0,2.9365023147,-0.2040564564,-2.9812470609 H,0,4.0127707458,-0.3493016804,-3.0522914682 C,0,2.3346450322,-0.2017706132,-1.7150312864 C,0,-1.3696314208,0.1616804178,-2.8118647414 H,0,-1.7172701293,0.0960958046,-1.7774879233 C,0,-1.9292894267,1.4712028645,-3.3965205703 H,0,-1.6177973975,2.334378544,-2.7997510178 H,0,-3.0274539692,1.4371129862,-3.406613341 H,0,-1.5831082028,1.617964245,-4.4291929389 C,0,-1.9491567501,-1.0611259854,-3.5530250544 H,0,-1.6757900481,-1.0436975896,-4.6164739524 H,0,-3.0459431411,-1.0574908936,-3.4832890601 H,0,-1.572506997,-1.9962275145,-3.1189704046 C,0,3.2366879818,-0.4445082116,-0.506214054 H,0,2.6050308888,-0.6276270982,0.3689036128 C,0,4.1086966686,-1.7065021066,-0.6679584711 H,0,3.4931820507,-2.580887722,-0.9107373305 H,0,4.6401680679,-1.9029096812,0.271700427 H,0,4.854135627,-1.5786092316,-1.4639772054 C,0,4.1275291511,0.7790755995,-0.2104960922 H,0,4.8056081598,0.9645239003,-1.0553189606 H,0,4.7305148424,0.5996794233,0.6895290868 H,0,3.5284398465,1.6831206391,-0.0488527844 C,0,-0.8846228483,1.71588426,0.0300401576 C,0,-2.1987514648,1.7165004807,0.6024852116 C,0,-2.9583051858,2.8895344889,0.5796137676 H,0,-3.96419499,2.8738556944,0.9934367529 C,0,-2.4601341034,4.0708355194,0.0323823546 C,0,-1.169230295,4.0925989446,-0.4792862411 H,0,-0.769327693,5.0183273859,-0.8881831418 C,0,-0.3543699873,2.9491494434,-0.4825730142 C,0,-2.860664855,0.471383996,1.1917907751 H,0,-2.1020065059,-0.3096764418,1.2950009734 C,0,-3.4485814057,0.7158694899,2.5953344772 H,0,-2.6920167528,1.1096565477,3.2821632459 H,0,-3.820829506,-0.2323747741,3.0047156253 H,0,-4.2884568968,1.4231098255,2.5655452726 C,0,-3.9497661482,-0.0594511796,0.2360461482 H,0,-4.7352982966,0.6951500551,0.0911491863 H,0,-4.4126082463,-0.963425215,0.6553481005 H,0,-3.5298747093,-0.3091409468,-0.7456852205 C,0,1.058297655,3.1379835877,-1.0404523709 H,0,1.6125357652,2.2071848246,-0.9209983814 C,0,1.0465744367,3.4685289813,-2.5465836329 H,0,0.5785894496,2.6695767938,-3.125786847 H,0,2.0776079306,3.5930253065,-2.9032010664 H,0,0.5034359288,4.4056278609,-2.7318717594 C,0,1.8318635865,4.2353749431,-0.2774289484 H,0,1.3644532278,5.2194817586,-0.4137636749 H,0,2.8589659722,4.293564139,-0.6628698836 H,0,1.8736111485,4.0162979125,0.7960935475 C,0,-0.0726193281,0.9373279792,5.0503852587 C,0,0.1000756401,0.1773914618,6.2419745229 C,0,0.0148688753,0.8210611894,7.4832940708 H,0,0.1695898877,0.2371809458,8.3894370768 C,0,-0.2673955376,2.1811979579,7.5765343023 C,0,-0.5248675568,2.9025157944,6.4129484389 H,0,-0.789135164,3.9559766836,6.4828148252 C,0,-0.4570174865,2.302870822,5.147496973 C,0,0.3185411971,-1.3362102352,6.2485608659 H,0,0.2909978358,-1.6904341958,5.2147054678 C,0,1.6829241167,-1.7456238777,6.8322780418 H,0,2.5053495753,-1.3407937653,6.2339751127 H,0,1.771399689,-2.8407343234,6.8438781854 H,0,1.7913895042,-1.3837347058,7.8642964014 C,0,-0.8312392341,-2.0473759059,6.9919858975 H,0,-0.8432279198,-1.7722343523,8.0550526742 H,0,-0.7054516217,-3.1370218643,6.9236780704 H,0,-1.8029685927,-1.7779232842,6.5586041699 C,0,-0.8003004144,3.170546396,3.9378927863 H,0,-0.9130387722,2.5212090485,3.0638208153 C,0,-2.1513678543,3.8967699043,4.1003714119 H,0,-2.9514248351,3.1880276853,4.3452026774 H,0,-2.406983132,4.4017150978,3.1603241841 H,0,-2.1062726408,4.6529451311,4.8952592789 C,0,0.3160571536,4.191729787,3.6393229179 H,0,0.4258649039,4.8874550817,4.4830145216 H,0,0.0694874098,4.7696885365,2.7387756141 H,0,1.2810101292,3.6968362935,3.4771956155 C,0,1.8054896963,-0.6850410782,3.4039457354 C,0,1.9519308368,-1.9916533749,2.832993368 C,0,3.2023437467,-2.6156841731,2.8552401918 H,0,3.2984375886,-3.6175691986,2.4425697773 C,0,4.3213661531,-1.9882512164,3.4004387512 C,0,4.1996931673,-0.7023146503,3.9105961647 H,0,5.0755442103,-0.2011987221,4.3178539782 C,0,2.9725594521,-0.019958127,3.9143670863 C,0,0.7876516595,-2.788957205,2.2460703317 H,0,-0.0731803414,-2.1221810062,2.1429182534 C,0,1.094479478,-3.3478932645,0.8429313331 H,0,1.4008082392,-2.5531228787,0.1546735858 H,0,0.1930983111,-3.8239361692,0.4352286245 H,0,1.8908436141,-4.1037877483,0.8728253868 C,0,0.3825349952,-3.9290922373,3.2038570647 H,0,1.220139139,-4.6254300764,3.3488165252 H,0,-0.4646899718,-4.4903749272,2.7862714109 H,0,0.0886774361,-3.5382516791,4.1853569022 C,0,3.0034250436,1.4057332022,4.4702351123 H,0,2.0165028993,1.8525959253,4.3513393026 C,0,3.3350545385,1.4330874631,5.9759276069 H,0,2.5939294582,0.8798516485,6.5568479791 H,0,3.3443342028,2.4720918786,6.3310187855 H,0,4.3270614588,0.9980181663,6.160648098 C,0,4.0068435819,2.2957202055,3.7047447186 H,0,5.0370809586,1.9411352394,3.8404119769 H,0,3.9506042285,3.3234648921,4.0887604246 H,0,3.7832451746,2.3112242141,2.6314563555 Ge,0,1.1656221724,1.3037198349,1.7160057749 H,0,5.2843265052,-2.4967652914,3.4137222976 H,0,2.6789812835,-0.0233225413,-5.1168535796 H,0,-3.0728230885,4.9711020813,0.0186705287 H,0,-0.3139968621,2.6697938889,8.5486366209 Recover connectivity data from disk. NAtoms= 119 NQM= 119 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 12 12 12 1 12 12 1 12 AtmWgt= 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 1 0 0 1 0 AtZEff= -12.9400000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 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 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 12 1 1 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 1 12 12 1 12 12 1 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 NucSpn= 0 0 0 1 0 0 1 0 0 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 1 1 12 1 1 1 12 12 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 1 1 0 1 1 1 0 0 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 12 1 12 12 1 12 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 1 0 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 IAtWgt= 1 1 12 1 1 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 1 1 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 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 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 81 82 83 84 85 86 87 88 89 90 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= -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 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 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 12 1 12 1 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 1 0 0 1 0 1 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 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 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 12 1 1 1 12 1 12 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 0 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 12 1 1 1 74 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 73.9211788 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 1 AtZEff= -3.6000000 -1.0000000 -1.0000000 -1.0000000 -25.2800000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 32.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Tue Jun 24 18:29:02 2014, MaxMem= 2147483648 cpu: 3.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l202.exe) Stoichiometry C48H68GeP2 Framework group C1[X(C48H68GeP2)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.94D-15 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 1.697616 0.209323 0.817850 2 15 0 -1.697601 -0.209349 0.817943 3 6 0 3.215194 1.111184 0.219126 4 6 0 4.479571 0.638100 0.671643 5 6 0 5.645714 1.289654 0.249701 6 1 0 6.610037 0.908645 0.582663 7 6 0 5.591999 2.409307 -0.576032 8 6 0 4.350381 2.923210 -0.943199 9 1 0 4.301936 3.823829 -1.552324 10 6 0 3.154780 2.310378 -0.542556 11 6 0 4.639339 -0.522716 1.654366 12 1 0 3.642564 -0.872346 1.935947 13 6 0 5.388063 -1.724689 1.050575 14 1 0 4.840816 -2.143419 0.200035 15 1 0 5.503501 -2.512308 1.807912 16 1 0 6.390353 -1.430002 0.709450 17 6 0 5.324897 -0.045403 2.951519 18 1 0 6.353634 0.284991 2.755313 19 1 0 5.364346 -0.867435 3.679889 20 1 0 4.776098 0.793733 3.398011 21 6 0 1.846316 2.978298 -0.961660 22 1 0 1.025228 2.517416 -0.403309 23 6 0 1.810807 4.477869 -0.602196 24 1 0 2.036175 4.632782 0.459671 25 1 0 0.809771 4.876756 -0.809108 26 1 0 2.537449 5.048915 -1.195137 27 6 0 1.571666 2.789117 -2.467310 28 1 0 2.358344 3.278776 -3.058310 29 1 0 0.604340 3.234821 -2.734607 30 1 0 1.549201 1.727764 -2.741826 31 6 0 1.909453 -1.565240 0.175153 32 6 0 1.471754 -2.612018 1.051112 33 6 0 1.671436 -3.945418 0.682840 34 1 0 1.359137 -4.732790 1.365353 35 6 0 2.267490 -4.285916 -0.530375 36 6 0 2.649180 -3.279085 -1.407480 37 1 0 3.095572 -3.541513 -2.364537 38 6 0 2.472543 -1.920924 -1.098151 39 6 0 0.844603 -2.355880 2.421076 40 1 0 0.599464 -1.292730 2.497805 41 6 0 -0.467441 -3.136525 2.631998 42 1 0 -1.188726 -2.928049 1.834829 43 1 0 -0.919001 -2.838847 3.587409 44 1 0 -0.293489 -4.220569 2.664503 45 6 0 1.853370 -2.684138 3.541795 46 1 0 2.140185 -3.744179 3.502663 47 1 0 1.404769 -2.483963 4.524593 48 1 0 2.763402 -2.079710 3.447144 49 6 0 2.902555 -0.928439 -2.181008 50 1 0 2.648467 0.080469 -1.856386 51 6 0 4.425503 -0.957377 -2.421050 52 1 0 4.976371 -0.699035 -1.514068 53 1 0 4.688078 -0.230859 -3.201391 54 1 0 4.744306 -1.953585 -2.757829 55 6 0 2.165261 -1.182370 -3.513972 56 1 0 2.432150 -2.160124 -3.936222 57 1 0 2.451029 -0.411149 -4.242288 58 1 0 1.077894 -1.147990 -3.377453 59 6 0 -3.215126 -1.111236 0.219142 60 6 0 -4.479506 -0.638224 0.671708 61 6 0 -5.645636 -1.289838 0.249825 62 1 0 -6.609962 -0.908892 0.582848 63 6 0 -5.591894 -2.409466 -0.575938 64 6 0 -4.350265 -2.923288 -0.943182 65 1 0 -4.301805 -3.823890 -1.552334 66 6 0 -3.154670 -2.310417 -0.542574 67 6 0 -4.639258 0.522538 1.654495 68 1 0 -3.642482 0.872275 1.935943 69 6 0 -5.388190 1.724478 1.050901 70 1 0 -4.841056 2.143399 0.200379 71 1 0 -5.503680 2.511985 1.808347 72 1 0 -6.390466 1.429714 0.709802 73 6 0 -5.324587 0.045058 2.951712 74 1 0 -6.353296 -0.285476 2.755596 75 1 0 -5.364070 0.867038 3.680139 76 1 0 -4.775616 -0.794027 3.398085 77 6 0 -1.846222 -2.978307 -0.961778 78 1 0 -1.025101 -2.517533 -0.403389 79 6 0 -1.810756 -4.477929 -0.602529 80 1 0 -2.036135 -4.632990 0.459313 81 1 0 -0.809727 -4.876808 -0.809492 82 1 0 -2.537411 -5.048869 -1.195557 83 6 0 -1.571616 -2.788912 -2.467412 84 1 0 -2.358296 -3.278509 -3.058459 85 1 0 -0.604285 -3.234552 -2.734798 86 1 0 -1.549195 -1.727515 -2.741770 87 6 0 -1.909504 1.565248 0.175281 88 6 0 -1.471624 2.611991 1.051213 89 6 0 -1.671385 3.945403 0.683043 90 1 0 -1.358934 4.732753 1.365508 91 6 0 -2.267726 4.285951 -0.530024 92 6 0 -2.649583 3.279171 -1.407108 93 1 0 -3.096166 3.541649 -2.364061 94 6 0 -2.472838 1.920995 -1.097910 95 6 0 -0.844230 2.355742 2.421042 96 1 0 -0.599004 1.292603 2.497611 97 6 0 0.467807 3.136417 2.631890 98 1 0 1.188977 2.928135 1.834564 99 1 0 0.919533 2.838563 3.587167 100 1 0 0.293814 4.220446 2.664657 101 6 0 -1.852875 2.683785 3.541937 102 1 0 -2.139824 3.743794 3.502927 103 1 0 -1.404113 2.483577 4.524655 104 1 0 -2.762840 2.079245 3.447358 105 6 0 -2.902909 0.928567 -2.180805 106 1 0 -2.648759 -0.080353 -1.856266 107 6 0 -4.425869 0.957452 -2.420797 108 1 0 -4.976706 0.698961 -1.513843 109 1 0 -4.688413 0.231012 -3.201221 110 1 0 -4.744748 1.953676 -2.757455 111 6 0 -2.165705 1.182632 -3.513803 112 1 0 -2.432730 2.160375 -3.935989 113 1 0 -2.451435 0.411413 -4.242137 114 1 0 -1.078327 1.148366 -3.377354 115 32 0 -0.000087 0.000312 -0.882472 116 1 0 -2.420179 5.331799 -0.792732 117 1 0 6.508564 2.894454 -0.908330 118 1 0 2.419869 -5.331751 -0.793176 119 1 0 -6.508447 -2.894661 -0.908200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0786812 0.0504198 0.0430536 Leave Link 202 at Tue Jun 24 18:29:02 2014, MaxMem= 2147483648 cpu: 0.1 (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 1727 symmetry adapted cartesian basis functions of A symmetry. There are 1623 symmetry adapted basis functions of A symmetry. 1623 basis functions, 2568 primitive gaussians, 1727 cartesian basis functions 209 alpha electrons 209 beta electrons nuclear repulsion energy 9519.8408567482 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= 119 NActive= 119 NUniq= 119 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3423795843 Hartrees. Nuclear repulsion after empirical dispersion term = 9519.4984771639 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 119. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 119 GePol: Total number of spheres = 119 GePol: Number of exposed spheres = 119 (100.00%) GePol: Number of points = 6163 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.32D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 506 GePol: Fraction of low-weight points (<1% of avg) = 8.21% GePol: Cavity surface area = 759.160 Ang**2 GePol: Cavity volume = 1084.338 Ang**3 Leave Link 301 at Tue Jun 24 18:29:02 2014, MaxMem= 2147483648 cpu: 0.8 (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= 1623 RedAO= T EigKep= 3.89D-05 NBF= 1623 NBsUse= 1623 1.00D-06 EigRej= -1.00D+00 NBFU= 1623 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= 1539 1539 1539 1539 1539 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Tue Jun 24 18:29:11 2014, MaxMem= 2147483648 cpu: 73.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l308.exe) Leave Link 308 at Tue Jun 24 18:29:12 2014, MaxMem= 2147483648 cpu: 7.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jun 24 18:29:13 2014, MaxMem= 2147483648 cpu: 4.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l401.exe) Initial guess from the checkpoint file: "dippgepyrb97dtd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Tue Jun 24 18:29:27 2014, MaxMem= 2147483648 cpu: 112.6 (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= 8992781 IEndB= 8992781 NGot= 2147483648 MDV= 2141491764 LenX= 2141491764 LenY= 2138507508 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 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 Inv3: Mode=1 IEnd= 113947707. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 9.47D-15 for 2277 805. Iteration 1 A^-1*A deviation from unit magnitude is 1.38D-14 for 769. Iteration 1 A^-1*A deviation from orthogonality is 7.24D-15 for 4069 4024. E= -4630.02717659852 DIIS: error= 2.86D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -4630.02717659852 IErMin= 1 ErrMin= 2.86D-03 ErrMax= 2.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-02 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 GapD= 0.070 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.27D-04 MaxDP=1.71D-02 OVMax= 1.15D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.63D-04 CP: 9.96D-01 E= -4630.02919587761 Delta-E= -0.002019279083 Rises=F Damp=T DIIS: error= 1.43D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -4630.02919587761 IErMin= 2 ErrMin= 1.43D-03 ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-03 BMatP= 2.11D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: -0.980D+00 0.198D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.966D+00 0.197D+01 Gap= 0.063 Goal= None Shift= 0.000 RMSDP=1.62D-04 MaxDP=9.42D-03 DE=-2.02D-03 OVMax= 8.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.90D-05 CP: 9.92D-01 1.97D+00 E= -4630.03032922343 Delta-E= -0.001133345824 Rises=F Damp=F DIIS: error= 6.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -4630.03032922343 IErMin= 3 ErrMin= 6.70D-04 ErrMax= 6.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-04 BMatP= 5.30D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.70D-03 Coeff-Com: -0.689D+00 0.138D+01 0.310D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.685D+00 0.137D+01 0.315D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.06D-05 MaxDP=2.22D-03 DE=-1.13D-03 OVMax= 7.94D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.77D-06 CP: 9.92D-01 2.00D+00 3.61D-01 E= -4630.03120313777 Delta-E= -0.000873914343 Rises=F Damp=F DIIS: error= 1.50D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -4630.03120313777 IErMin= 4 ErrMin= 1.50D-04 ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-05 BMatP= 7.69D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03 Coeff-Com: -0.432D+00 0.862D+00 0.234D+00 0.336D+00 Coeff-En: 0.000D+00 0.000D+00 0.444D-01 0.956D+00 Coeff: -0.431D+00 0.861D+00 0.233D+00 0.337D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=4.35D-04 DE=-8.74D-04 OVMax= 1.78D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 9.92D-01 2.00D+00 4.03D-01 5.62D-01 E= -4630.03127572001 Delta-E= -0.000072582234 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -4630.03127572001 IErMin= 5 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 6.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D+00 0.326D+00 0.913D-01 0.166D+00 0.580D+00 Coeff: -0.163D+00 0.326D+00 0.913D-01 0.166D+00 0.580D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.26D-06 MaxDP=4.22D-04 DE=-7.26D-05 OVMax= 5.44D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 9.92D-01 2.00D+00 3.99D-01 5.71D-01 7.67D-01 E= -4630.03127653630 Delta-E= -0.000000816293 Rises=F Damp=F DIIS: error= 9.66D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -4630.03127653630 IErMin= 6 ErrMin= 9.66D-06 ErrMax= 9.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.911D-01 0.261D-01 0.559D-01 0.400D+00 0.473D+00 Coeff: -0.457D-01 0.911D-01 0.261D-01 0.559D-01 0.400D+00 0.473D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=6.96D-07 MaxDP=2.32D-04 DE=-8.16D-07 OVMax= 2.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.64D-07 CP: 9.92D-01 2.00D+00 4.01D-01 5.85D-01 8.77D-01 CP: 5.40D-01 E= -4630.03127697474 Delta-E= -0.000000438435 Rises=F Damp=F DIIS: error= 4.22D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -4630.03127697474 IErMin= 7 ErrMin= 4.22D-06 ErrMax= 4.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-08 BMatP= 4.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.763D-02 0.152D-01 0.501D-02 0.152D-01 0.207D+00 0.318D+00 Coeff-Com: 0.447D+00 Coeff: -0.763D-02 0.152D-01 0.501D-02 0.152D-01 0.207D+00 0.318D+00 Coeff: 0.447D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=5.98D-05 DE=-4.38D-07 OVMax= 8.84D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 9.92D-01 2.00D+00 4.01D-01 5.81D-01 8.71D-01 CP: 6.30D-01 5.50D-01 E= -4630.03127702587 Delta-E= -0.000000051132 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -4630.03127702587 IErMin= 8 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-09 BMatP= 6.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.807D-03 0.158D-02 0.988D-03 0.456D-02 0.968D-01 0.164D+00 Coeff-Com: 0.315D+00 0.418D+00 Coeff: -0.807D-03 0.158D-02 0.988D-03 0.456D-02 0.968D-01 0.164D+00 Coeff: 0.315D+00 0.418D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=1.12D-05 DE=-5.11D-08 OVMax= 2.84D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.01D-08 CP: 9.92D-01 2.00D+00 4.01D-01 5.83D-01 8.77D-01 CP: 6.10D-01 5.99D-01 5.93D-01 E= -4630.03127703524 Delta-E= -0.000000009370 Rises=F Damp=F DIIS: error= 5.77D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -4630.03127703524 IErMin= 9 ErrMin= 5.77D-07 ErrMax= 5.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 8.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.534D-03-0.108D-02 0.151D-04 0.953D-03 0.329D-01 0.619D-01 Coeff-Com: 0.142D+00 0.287D+00 0.475D+00 Coeff: 0.534D-03-0.108D-02 0.151D-04 0.953D-03 0.329D-01 0.619D-01 Coeff: 0.142D+00 0.287D+00 0.475D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.93D-06 DE=-9.37D-09 OVMax= 9.08D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 9.92D-01 2.00D+00 4.02D-01 5.83D-01 8.77D-01 CP: 6.10D-01 6.04D-01 6.13D-01 6.27D-01 E= -4630.03127703655 Delta-E= -0.000000001313 Rises=F Damp=F DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -4630.03127703655 IErMin=10 ErrMin= 1.75D-07 ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 9.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.893D-03-0.955D-04 0.182D-03 0.975D-02 0.209D-01 Coeff-Com: 0.518D-01 0.133D+00 0.304D+00 0.481D+00 Coeff: 0.445D-03-0.893D-03-0.955D-04 0.182D-03 0.975D-02 0.209D-01 Coeff: 0.518D-01 0.133D+00 0.304D+00 0.481D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=8.51D-09 MaxDP=2.24D-06 DE=-1.31D-09 OVMax= 3.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.47D-09 CP: 9.92D-01 2.00D+00 4.02D-01 5.83D-01 8.77D-01 CP: 6.13D-01 6.05D-01 6.23D-01 6.48D-01 5.56D-01 E= -4630.03127703576 Delta-E= 0.000000000791 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -4630.03127703655 IErMin=11 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-03-0.431D-03-0.638D-04 0.220D-04 0.228D-02 0.608D-02 Coeff-Com: 0.167D-01 0.520D-01 0.134D+00 0.296D+00 0.493D+00 Coeff: 0.215D-03-0.431D-03-0.638D-04 0.220D-04 0.228D-02 0.608D-02 Coeff: 0.167D-01 0.520D-01 0.134D+00 0.296D+00 0.493D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.42D-09 MaxDP=1.89D-07 DE= 7.91D-10 OVMax= 1.05D-06 Error on total polarization charges = 0.01345 SCF Done: E(RB97D) = -4630.03127704 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0026 KE= 4.617905469549D+03 PE=-2.997234517807D+04 EE= 1.120490995433D+04 Leave Link 502 at Tue Jun 24 18:53:27 2014, MaxMem= 2147483648 cpu: 11447.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 6.08D-02 ExpMax= 3.58D+05 ExpMxC= 1.23D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.35D-03 Largest core mixing into a valence orbital is 1.28D-04 Range of M.O.s used for correlation: 73 1623 NBasis= 1623 NAE= 209 NBE= 209 NFC= 72 NFV= 0 NROrb= 1551 NOA= 137 NOB= 137 NVA= 1414 NVB= 1414 **** Warning!!: The largest alpha MO coefficient is 0.15631631D+02 **** Warning!!: The smallest alpha delta epsilon is 0.64438991D-01 Leave Link 801 at Tue Jun 24 18:53:28 2014, MaxMem= 2147483648 cpu: 7.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l914.exe) RHF ground state MDV= 2147483648 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Would need an additional 868842300000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 113947707. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 6162. Iteration 1 A*A^-1 deviation from orthogonality is 7.32D-15 for 6157 5317. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 4069 4024. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 200 roots to seek: 24 dimension of matrix: 387436 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 12 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. New state 1 was old state 2 New state 2 was old state 1 New state 3 was old state 4 New state 4 was old state 3 New state 5 was old state 6 New state 6 was old state 8 Excitation Energies [eV] at current iteration: Root 1 : 1.592298032780784 Root 2 : 1.930866006312851 Root 3 : 2.256139692003828 Root 4 : 2.467364939552053 Root 5 : 2.904994780305130 Root 6 : 2.921024040034206 Root 7 : 3.061687218308628 Root 8 : 3.082187894223642 Root 9 : 3.092258581664445 Root 10 : 3.105989932626878 Root 11 : 3.110393890388241 Root 12 : 3.116166159519316 Root 13 : 3.133118743584633 Root 14 : 3.137854658214168 Root 15 : 3.176304813809932 Root 16 : 3.193483786897896 Root 17 : 3.229537070438656 Root 18 : 3.273919860565853 Root 19 : 3.280811825212563 Root 20 : 3.402488333248982 Root 21 : 3.485289106547108 Root 22 : 3.497052258701753 Root 23 : 3.574749381771820 Root 24 : 3.792104844146006 Iteration 2 Dimension 48 NMult 24 NNew 24 CISAX will form 24 AO SS matrices at one time. NMat= 24 NSing= 12 JSym2X= 0. Root 1 not converged, maximum delta is 0.007728777432712 Root 2 not converged, maximum delta is 0.021282457254429 Root 3 not converged, maximum delta is 0.014437159412455 Root 4 not converged, maximum delta is 0.036224793095854 Root 5 not converged, maximum delta is 0.010184439986688 Root 6 not converged, maximum delta is 0.015418219895830 Excitation Energies [eV] at current iteration: Root 1 : 1.556304401048723 Change is -0.035993631732061 Root 2 : 1.875624910398705 Change is -0.055241095914146 Root 3 : 2.236030748084782 Change is -0.020108943919046 Root 4 : 2.431612921341729 Change is -0.035752018210324 Root 5 : 2.893897836418904 Change is -0.011096943886226 Root 6 : 2.904896281611286 Change is -0.016127758422920 Root 7 : 3.015889713177792 Change is -0.066298181045850 Root 8 : 3.034820067369450 Change is -0.026867150939178 Root 9 : 3.047370564651324 Change is -0.058619367975554 Root 10 : 3.088721386555680 Change is -0.003537195108765 Root 11 : 3.103309317199100 Change is -0.007084573189141 Root 12 : 3.113762690780173 Change is -0.002403468739142 Root 13 : 3.115908584526629 Change is -0.021946073687539 Root 14 : 3.116241473303468 Change is -0.060063340506464 Root 15 : 3.121186441860150 Change is -0.011932301724483 Root 16 : 3.168620635440447 Change is -0.060916434998209 Root 17 : 3.181912585187279 Change is -0.011571201710617 Root 18 : 3.261776789488855 Change is -0.012143071076998 Root 19 : 3.267756350224084 Change is -0.013055474988479 Root 20 : 3.290868881556730 Change is -0.111619451692252 Root 21 : 3.366535926235364 Change is -0.118753180311744 Root 22 : 3.373842466046188 Change is -0.123209792655565 Root 23 : 3.415827438980367 Change is -0.158921942791453 Root 24 : 3.501828999682244 Change is -0.290275844463761 Iteration 3 Dimension 54 NMult 48 NNew 6 CISAX will form 6 AO SS matrices at one time. NMat= 6 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002341597679719 Root 5 has converged. New state 6 was old state 7 Root 6 not converged, maximum delta is 0.003844973775466 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229714 Change is -0.000990376819009 Root 2 : 1.873548670407589 Change is -0.002076239991117 Root 3 : 2.235466329426139 Change is -0.000564418658642 Root 4 : 2.429601431192169 Change is -0.002011490149560 Root 5 : 2.893169723003589 Change is -0.000728113415316 Root 6 : 3.013459357015433 Change is -0.002430356162359 Iteration 4 Dimension 56 NMult 54 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001162182444280 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229714 Change is 0.000000000000000 Root 2 : 1.873548665723659 Change is -0.000000004683929 Root 3 : 2.235466329425992 Change is -0.000000000000147 Root 4 : 2.429229668388398 Change is -0.000371762803772 Root 5 : 2.893169722990462 Change is -0.000000000013127 Root 6 : 3.012409828903309 Change is -0.001049528112124 Iteration 5 Dimension 57 NMult 56 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001913036260486 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229503 Change is -0.000000000000211 Root 2 : 1.873548663680657 Change is -0.000000002043002 Root 3 : 2.235466329426066 Change is 0.000000000000074 Root 4 : 2.429041964608783 Change is -0.000187703779615 Root 5 : 2.893169722990745 Change is 0.000000000000284 Root 6 : 3.011219900705390 Change is -0.001189928197918 Iteration 6 Dimension 58 NMult 57 NNew 1 CISAX will form 1 AO SS matrices at one time. NMat= 1 NSing= 1 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001666518649579 Root 5 has converged. Root 6 not converged, maximum delta is 0.003444587326699 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229609 Change is 0.000000000000106 Root 2 : 1.873548663678595 Change is -0.000000000002062 Root 3 : 2.235466329426139 Change is 0.000000000000074 Root 4 : 2.427986578298269 Change is -0.001055386310515 Root 5 : 2.893169722990774 Change is 0.000000000000029 Root 6 : 3.009516735932177 Change is -0.001703164773214 Iteration 7 Dimension 60 NMult 58 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.002589024025598 Root 5 has converged. Root 6 not converged, maximum delta is 0.004518113352480 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229609 Change is 0.000000000000000 Root 2 : 1.873548657317825 Change is -0.000000006360770 Root 3 : 2.235466329425956 Change is -0.000000000000184 Root 4 : 2.425541424458792 Change is -0.002445153839477 Root 5 : 2.893169722990717 Change is -0.000000000000057 Root 6 : 3.007330351906433 Change is -0.002186384025744 Iteration 8 Dimension 62 NMult 60 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 not converged, maximum delta is 0.001353078650955 Root 5 has converged. Root 6 not converged, maximum delta is 0.001060994403507 Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229767 Change is 0.000000000000159 Root 2 : 1.873548648863286 Change is -0.000000008454539 Root 3 : 2.235466329425919 Change is -0.000000000000037 Root 4 : 2.424497759263539 Change is -0.001043665195252 Root 5 : 2.893169722990603 Change is -0.000000000000114 Root 6 : 3.006029326065248 Change is -0.001301025841185 Iteration 9 Dimension 64 NMult 62 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Excitation Energies [eV] at current iteration: Root 1 : 1.555314024229767 Change is 0.000000000000000 Root 2 : 1.873548648005209 Change is -0.000000000858078 Root 3 : 2.235466329425845 Change is -0.000000000000074 Root 4 : 2.424293928997993 Change is -0.000203830265546 Root 5 : 2.893169722990632 Change is 0.000000000000028 Root 6 : 3.005709431317941 Change is -0.000319894747306 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state transition densities written to RWF 633 Ground to excited state transition electric dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.1903 0.6017 0.0002 0.3983 0.0183 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 -0.0010 -0.0014 0.0393 0.0015 0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0003 0.0020 0.0338 0.0011 0.0001 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0129 -0.0421 0.0000 0.0019 0.0188 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0001 0.0001 -0.0034 0.0000 0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 -0.0002 -0.0033 0.0000 0.0001 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.0000 0.0000 0.0000 2 0.4927 0.0653 0.0000 3 0.0000 0.0000 0.0000 4 0.0011 0.0004 0.5052 5 0.0000 0.0000 0.0000 6 -0.0012 -0.0007 -0.4218 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2 0.0000 0.0000 -0.0001 0.0000 0.0109 -0.0897 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.1878 -0.2410 -0.0216 0.3884 -0.0003 0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6 -0.6725 0.2899 0.0919 -0.5932 0.0005 -0.0004 <0|del|b> * + <0|del|b> * Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(velocity) E-M Angle 1 0.0000 0.0000 0.0000 0.0000 90.00 2 -11.7596 26.7027 22.1294 12.3575 80.50 3 0.0000 0.0000 0.0000 0.0000 90.00 4 -12.2241 -1.5974 0.0004 -4.6070 90.00 5 0.0000 0.0000 0.0000 0.0000 90.00 6 10.6521 -1.7976 0.0003 2.9516 90.00 1/2[<0|r|b>* + (<0|rxdel|b>*)*] Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state XX YY ZZ R(length) 1 0.0000 0.0000 0.0000 0.0000 2 66.3106 -27.7824 0.0000 12.8427 3 0.0000 0.0000 0.0000 0.0000 4 0.0007 0.0004 -14.0461 -4.6817 5 0.0000 0.0000 0.0000 0.0000 6 0.0003 0.0011 10.0880 3.3631 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 0.0000 2 -0.0025 -0.0253 0.0000 0.0278 0.0185 3 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 -0.0001 0.0001 0.0001 5 0.0000 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 -0.0001 0.0001 0.0001 Excitation energies and oscillator strengths: Excited State 1: Triplet-A 1.5553 eV 797.16 nm f=0.0000 =2.000 209 -> 210 0.70667 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -4629.97412029 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 1.8735 eV 661.76 nm f=0.0183 =0.000 209 -> 210 0.70639 Excited State 3: Triplet-A 2.2355 eV 554.62 nm f=0.0000 =2.000 208 -> 210 0.70153 Excited State 4: Singlet-A 2.4243 eV 511.42 nm f=0.0001 =0.000 208 -> 210 0.70225 Excited State 5: Triplet-A 2.8932 eV 428.54 nm f=0.0000 =2.000 209 -> 211 0.70494 Excited State 6: Singlet-A 3.0057 eV 412.50 nm f=0.0001 =0.000 209 -> 211 0.69838 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118. Leave Link 914 at Tue Jun 24 20:09:28 2014, MaxMem= 2147483648 cpu: 36321.5 (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -396.92878 -76.24714 -76.24713 -49.23926 -43.89629 Alpha occ. eigenvalues -- -43.89380 -43.89327 -9.92470 -9.92469 -9.91900 Alpha occ. eigenvalues -- -9.91898 -9.91508 -9.91507 -9.90905 -9.90904 Alpha occ. eigenvalues -- -9.90597 -9.90596 -9.90500 -9.90499 -9.90492 Alpha occ. eigenvalues -- -9.90492 -9.90431 -9.90431 -9.90412 -9.90412 Alpha occ. eigenvalues -- -9.90159 -9.90158 -9.90076 -9.90076 -9.89898 Alpha occ. eigenvalues -- -9.89897 -9.89865 -9.89864 -9.89471 -9.89471 Alpha occ. eigenvalues -- -9.89173 -9.89173 -9.89118 -9.89118 -9.88543 Alpha occ. eigenvalues -- -9.88542 -9.88516 -9.88516 -9.88468 -9.88468 Alpha occ. eigenvalues -- -9.88358 -9.88358 -9.88356 -9.88356 -9.88292 Alpha occ. eigenvalues -- -9.88292 -9.88116 -9.88116 -9.88080 -9.88079 Alpha occ. eigenvalues -- -6.32026 -6.32025 -5.97918 -4.54519 -4.54519 Alpha occ. eigenvalues -- -4.54306 -4.54306 -4.53990 -4.53989 -4.20638 Alpha occ. eigenvalues -- -4.19858 -4.19708 -1.10522 -1.10377 -1.10264 Alpha occ. eigenvalues -- -1.09745 -1.09676 -0.79081 -0.79012 -0.78201 Alpha occ. eigenvalues -- -0.78162 -0.74044 -0.74032 -0.73710 -0.73693 Alpha occ. eigenvalues -- -0.71585 -0.71521 -0.71184 -0.71153 -0.68238 Alpha occ. eigenvalues -- -0.68027 -0.66558 -0.66540 -0.65599 -0.65585 Alpha occ. eigenvalues -- -0.65063 -0.65062 -0.61655 -0.61602 -0.61489 Alpha occ. eigenvalues -- -0.61486 -0.61293 -0.61283 -0.61055 -0.61052 Alpha occ. eigenvalues -- -0.58486 -0.57506 -0.56715 -0.56673 -0.56263 Alpha occ. eigenvalues -- -0.56197 -0.54590 -0.54517 -0.53259 -0.53053 Alpha occ. eigenvalues -- -0.52406 -0.52391 -0.50103 -0.49051 -0.48254 Alpha occ. eigenvalues -- -0.48212 -0.47784 -0.47683 -0.45163 -0.45052 Alpha occ. eigenvalues -- -0.44681 -0.43699 -0.43335 -0.43248 -0.42799 Alpha occ. eigenvalues -- -0.42690 -0.40652 -0.40240 -0.40140 -0.39577 Alpha occ. eigenvalues -- -0.39378 -0.39240 -0.39168 -0.39136 -0.39010 Alpha occ. eigenvalues -- -0.38967 -0.38697 -0.38443 -0.38256 -0.37955 Alpha occ. eigenvalues -- -0.37520 -0.37320 -0.37318 -0.36960 -0.36700 Alpha occ. eigenvalues -- -0.36371 -0.36356 -0.36304 -0.36093 -0.35946 Alpha occ. eigenvalues -- -0.35496 -0.35408 -0.35370 -0.34320 -0.34306 Alpha occ. eigenvalues -- -0.34181 -0.34179 -0.34112 -0.33936 -0.33808 Alpha occ. eigenvalues -- -0.33786 -0.33596 -0.33585 -0.33178 -0.33097 Alpha occ. eigenvalues -- -0.32833 -0.32816 -0.32103 -0.31736 -0.31493 Alpha occ. eigenvalues -- -0.31489 -0.31161 -0.31142 -0.30695 -0.30547 Alpha occ. eigenvalues -- -0.30168 -0.30166 -0.29993 -0.29901 -0.29775 Alpha occ. eigenvalues -- -0.29725 -0.29682 -0.29368 -0.29217 -0.29183 Alpha occ. eigenvalues -- -0.28935 -0.28600 -0.28375 -0.28362 -0.28283 Alpha occ. eigenvalues -- -0.28206 -0.27605 -0.27589 -0.27459 -0.27157 Alpha occ. eigenvalues -- -0.27094 -0.26843 -0.24663 -0.24312 -0.22840 Alpha occ. eigenvalues -- -0.21968 -0.21499 -0.21371 -0.21079 -0.20948 Alpha occ. eigenvalues -- -0.20559 -0.20517 -0.17768 -0.15560 Alpha virt. eigenvalues -- -0.09116 -0.04720 -0.04615 -0.04030 -0.03752 Alpha virt. eigenvalues -- -0.03375 -0.03322 -0.03121 -0.01552 -0.01370 Alpha virt. eigenvalues -- -0.00871 0.01885 0.02223 0.02384 0.02831 Alpha virt. eigenvalues -- 0.03008 0.03770 0.03995 0.04255 0.04540 Alpha virt. eigenvalues -- 0.04733 0.05061 0.05266 0.05343 0.05966 Alpha virt. eigenvalues -- 0.06180 0.06749 0.06844 0.06860 0.07419 Alpha virt. eigenvalues -- 0.07461 0.07574 0.07582 0.07646 0.08031 Alpha virt. eigenvalues -- 0.08086 0.08529 0.08695 0.08768 0.09069 Alpha virt. eigenvalues -- 0.09209 0.09359 0.09431 0.09718 0.09836 Alpha virt. eigenvalues -- 0.10067 0.10099 0.10546 0.10562 0.10658 Alpha virt. eigenvalues -- 0.10858 0.11272 0.11335 0.11356 0.11755 Alpha virt. eigenvalues -- 0.12028 0.12156 0.12394 0.12590 0.13217 Alpha virt. eigenvalues -- 0.13232 0.13390 0.13489 0.13635 0.13734 Alpha virt. eigenvalues -- 0.13768 0.13954 0.14164 0.14204 0.14582 Alpha virt. eigenvalues -- 0.14586 0.14773 0.14880 0.15032 0.15132 Alpha virt. eigenvalues -- 0.15266 0.15385 0.15448 0.15836 0.15866 Alpha virt. eigenvalues -- 0.16417 0.16496 0.16633 0.16954 0.17117 Alpha virt. eigenvalues -- 0.17122 0.17593 0.17633 0.17676 0.17898 Alpha virt. eigenvalues -- 0.18455 0.18542 0.19120 0.19145 0.19180 Alpha virt. eigenvalues -- 0.19344 0.19919 0.20381 0.20617 0.20683 Alpha virt. eigenvalues -- 0.20698 0.20869 0.21254 0.21526 0.21653 Alpha virt. eigenvalues -- 0.21871 0.22091 0.22400 0.22532 0.22722 Alpha virt. eigenvalues -- 0.22951 0.22951 0.23127 0.23186 0.23562 Alpha virt. eigenvalues -- 0.23606 0.23755 0.23905 0.24367 0.24382 Alpha virt. eigenvalues -- 0.24749 0.25133 0.25260 0.25576 0.25755 Alpha virt. eigenvalues -- 0.25924 0.26163 0.26236 0.26633 0.26706 Alpha virt. eigenvalues -- 0.27037 0.27271 0.27761 0.27888 0.27924 Alpha virt. eigenvalues -- 0.28291 0.28388 0.28635 0.29030 0.29304 Alpha virt. eigenvalues -- 0.29314 0.29552 0.30210 0.30297 0.30446 Alpha virt. eigenvalues -- 0.30642 0.30712 0.31054 0.31657 0.31930 Alpha virt. eigenvalues -- 0.31933 0.32134 0.32365 0.32763 0.32816 Alpha virt. eigenvalues -- 0.33003 0.33101 0.33435 0.33696 0.34037 Alpha virt. eigenvalues -- 0.34591 0.34718 0.34807 0.34808 0.35065 Alpha virt. eigenvalues -- 0.35765 0.35808 0.36132 0.36290 0.36297 Alpha virt. eigenvalues -- 0.36836 0.37315 0.37532 0.37891 0.38319 Alpha virt. eigenvalues -- 0.38451 0.38623 0.38714 0.38807 0.39547 Alpha virt. eigenvalues -- 0.39670 0.39966 0.39969 0.40109 0.40153 Alpha virt. eigenvalues -- 0.40326 0.40416 0.40888 0.41283 0.41509 Alpha virt. eigenvalues -- 0.41624 0.41721 0.41764 0.42162 0.42259 Alpha virt. eigenvalues -- 0.42821 0.42861 0.42950 0.43286 0.43301 Alpha virt. eigenvalues -- 0.43614 0.43749 0.43934 0.44254 0.44341 Alpha virt. eigenvalues -- 0.44736 0.45196 0.45335 0.45451 0.45524 Alpha virt. eigenvalues -- 0.45662 0.45900 0.45944 0.46043 0.46253 Alpha virt. eigenvalues -- 0.46502 0.46898 0.46913 0.47088 0.47719 Alpha virt. eigenvalues -- 0.47831 0.48075 0.48160 0.48365 0.48495 Alpha virt. eigenvalues -- 0.48919 0.48922 0.49009 0.49628 0.49791 Alpha virt. eigenvalues -- 0.49832 0.49869 0.50304 0.50448 0.50697 Alpha virt. eigenvalues -- 0.50830 0.51041 0.51342 0.51417 0.51654 Alpha virt. eigenvalues -- 0.51750 0.51871 0.52000 0.52366 0.52425 Alpha virt. eigenvalues -- 0.52498 0.52645 0.52690 0.52859 0.52962 Alpha virt. eigenvalues -- 0.53097 0.53258 0.53472 0.53555 0.53758 Alpha virt. eigenvalues -- 0.53997 0.54145 0.54344 0.54521 0.54535 Alpha virt. eigenvalues -- 0.54943 0.55021 0.55141 0.55255 0.55487 Alpha virt. eigenvalues -- 0.55503 0.55829 0.56035 0.56286 0.56474 Alpha virt. eigenvalues -- 0.56586 0.56993 0.57003 0.57032 0.57194 Alpha virt. eigenvalues -- 0.57371 0.57435 0.57515 0.57880 0.57891 Alpha virt. eigenvalues -- 0.58083 0.58222 0.58299 0.58438 0.58478 Alpha virt. eigenvalues -- 0.58895 0.58966 0.59026 0.59195 0.59378 Alpha virt. eigenvalues -- 0.59645 0.59841 0.59908 0.60063 0.60120 Alpha virt. eigenvalues -- 0.60309 0.60568 0.60954 0.61091 0.61172 Alpha virt. eigenvalues -- 0.61450 0.61680 0.61732 0.62306 0.62452 Alpha virt. eigenvalues -- 0.62777 0.62963 0.63424 0.63659 0.63924 Alpha virt. eigenvalues -- 0.64209 0.64338 0.64431 0.64475 0.64924 Alpha virt. eigenvalues -- 0.65240 0.65272 0.65872 0.66177 0.66478 Alpha virt. eigenvalues -- 0.66699 0.67308 0.67552 0.67929 0.67973 Alpha virt. eigenvalues -- 0.68235 0.68391 0.68577 0.68924 0.69158 Alpha virt. eigenvalues -- 0.69185 0.69205 0.69242 0.69702 0.70044 Alpha virt. eigenvalues -- 0.70476 0.70492 0.70811 0.71128 0.71162 Alpha virt. eigenvalues -- 0.71624 0.71698 0.72133 0.72394 0.72669 Alpha virt. eigenvalues -- 0.72882 0.73035 0.73083 0.73315 0.73530 Alpha virt. eigenvalues -- 0.73539 0.74107 0.74170 0.74485 0.74503 Alpha virt. eigenvalues -- 0.74794 0.75181 0.75336 0.75613 0.75850 Alpha virt. eigenvalues -- 0.76043 0.76193 0.76344 0.76393 0.76786 Alpha virt. eigenvalues -- 0.76865 0.77171 0.77754 0.77970 0.78330 Alpha virt. eigenvalues -- 0.79099 0.79150 0.79386 0.79433 0.79741 Alpha virt. eigenvalues -- 0.80089 0.80115 0.80554 0.80714 0.81224 Alpha virt. eigenvalues -- 0.81412 0.81951 0.82117 0.82334 0.82487 Alpha virt. eigenvalues -- 0.83109 0.83132 0.83457 0.83555 0.83762 Alpha virt. eigenvalues -- 0.83805 0.84029 0.84599 0.84908 0.85114 Alpha virt. eigenvalues -- 0.85124 0.85361 0.85848 0.85899 0.86336 Alpha virt. eigenvalues -- 0.86559 0.86854 0.87123 0.87395 0.87918 Alpha virt. eigenvalues -- 0.88530 0.88651 0.88707 0.89096 0.89434 Alpha virt. eigenvalues -- 0.89499 0.89708 0.89823 0.90546 0.90624 Alpha virt. eigenvalues -- 0.90698 0.90797 0.91443 0.91499 0.91606 Alpha virt. eigenvalues -- 0.92278 0.92685 0.92752 0.93393 0.93422 Alpha virt. eigenvalues -- 0.93935 0.94136 0.94739 0.94909 0.95228 Alpha virt. eigenvalues -- 0.95473 0.95967 0.96189 0.96253 0.96406 Alpha virt. eigenvalues -- 0.96971 0.96973 0.97191 0.97378 0.97962 Alpha virt. eigenvalues -- 0.98300 0.98368 0.98854 0.99014 0.99066 Alpha virt. eigenvalues -- 0.99334 0.99601 1.00352 1.00588 1.00904 Alpha virt. eigenvalues -- 1.01103 1.01315 1.01668 1.01994 1.02146 Alpha virt. eigenvalues -- 1.02460 1.02646 1.02746 1.03269 1.03452 Alpha virt. eigenvalues -- 1.03638 1.03740 1.03930 1.04523 1.05377 Alpha virt. eigenvalues -- 1.05568 1.05802 1.05983 1.06268 1.06401 Alpha virt. eigenvalues -- 1.06495 1.07020 1.07206 1.07867 1.07888 Alpha virt. eigenvalues -- 1.08120 1.08569 1.08637 1.09124 1.09181 Alpha virt. eigenvalues -- 1.09680 1.09737 1.10056 1.10357 1.10441 Alpha virt. eigenvalues -- 1.10793 1.11323 1.11514 1.11740 1.12113 Alpha virt. eigenvalues -- 1.12125 1.12258 1.12632 1.12656 1.13017 Alpha virt. eigenvalues -- 1.13214 1.14017 1.14176 1.14248 1.14463 Alpha virt. eigenvalues -- 1.14585 1.15014 1.15056 1.15223 1.15754 Alpha virt. eigenvalues -- 1.16039 1.16500 1.16551 1.16668 1.16964 Alpha virt. eigenvalues -- 1.17318 1.17331 1.17803 1.17945 1.18192 Alpha virt. eigenvalues -- 1.18370 1.18426 1.18550 1.18912 1.19397 Alpha virt. eigenvalues -- 1.19447 1.19829 1.20210 1.20392 1.20582 Alpha virt. eigenvalues -- 1.20718 1.20814 1.21014 1.21468 1.21827 Alpha virt. eigenvalues -- 1.21923 1.22052 1.22303 1.22349 1.22734 Alpha virt. eigenvalues -- 1.23017 1.23238 1.23854 1.23857 1.24147 Alpha virt. eigenvalues -- 1.24459 1.24672 1.25159 1.25317 1.25486 Alpha virt. eigenvalues -- 1.25611 1.25983 1.25983 1.26308 1.26564 Alpha virt. eigenvalues -- 1.27164 1.27564 1.27753 1.28106 1.28272 Alpha virt. eigenvalues -- 1.28777 1.29024 1.29351 1.29599 1.30120 Alpha virt. eigenvalues -- 1.30214 1.30258 1.30448 1.30694 1.30868 Alpha virt. eigenvalues -- 1.31204 1.31235 1.31681 1.31696 1.32198 Alpha virt. eigenvalues -- 1.32659 1.32893 1.32913 1.33445 1.33678 Alpha virt. eigenvalues -- 1.33817 1.34107 1.34589 1.34672 1.35362 Alpha virt. eigenvalues -- 1.35682 1.35941 1.35958 1.36526 1.36712 Alpha virt. eigenvalues -- 1.37463 1.37703 1.37736 1.38388 1.38635 Alpha virt. eigenvalues -- 1.39147 1.39764 1.39844 1.40615 1.40705 Alpha virt. eigenvalues -- 1.41255 1.41431 1.41865 1.42026 1.42234 Alpha virt. eigenvalues -- 1.42904 1.43020 1.43166 1.43316 1.43670 Alpha virt. eigenvalues -- 1.44001 1.44414 1.44581 1.45131 1.45348 Alpha virt. eigenvalues -- 1.45526 1.45904 1.46436 1.46520 1.46658 Alpha virt. eigenvalues -- 1.47071 1.47516 1.47773 1.48100 1.48275 Alpha virt. eigenvalues -- 1.48566 1.48787 1.49282 1.49301 1.49936 Alpha virt. eigenvalues -- 1.50059 1.50160 1.50419 1.50607 1.51275 Alpha virt. eigenvalues -- 1.51390 1.51904 1.52342 1.52468 1.53175 Alpha virt. eigenvalues -- 1.53503 1.53701 1.54034 1.54100 1.54744 Alpha virt. eigenvalues -- 1.54810 1.55374 1.55693 1.56618 1.56971 Alpha virt. eigenvalues -- 1.57235 1.58368 1.58547 1.58604 1.59399 Alpha virt. eigenvalues -- 1.59603 1.60964 1.61333 1.61512 1.61774 Alpha virt. eigenvalues -- 1.62503 1.63204 1.63354 1.64040 1.64452 Alpha virt. eigenvalues -- 1.65228 1.65295 1.66048 1.66381 1.67346 Alpha virt. eigenvalues -- 1.67643 1.68237 1.68273 1.68479 1.69008 Alpha virt. eigenvalues -- 1.69420 1.69460 1.70732 1.71091 1.71530 Alpha virt. eigenvalues -- 1.72086 1.72798 1.73442 1.73514 1.74055 Alpha virt. eigenvalues -- 1.74174 1.74484 1.75044 1.75484 1.75764 Alpha virt. eigenvalues -- 1.76364 1.76715 1.77187 1.77321 1.77454 Alpha virt. eigenvalues -- 1.77623 1.77897 1.78112 1.78635 1.79183 Alpha virt. eigenvalues -- 1.79524 1.80324 1.80575 1.80874 1.81171 Alpha virt. eigenvalues -- 1.82006 1.82523 1.82608 1.82756 1.83123 Alpha virt. eigenvalues -- 1.83555 1.83783 1.83885 1.84584 1.84636 Alpha virt. eigenvalues -- 1.85122 1.85300 1.85904 1.86146 1.86309 Alpha virt. eigenvalues -- 1.86928 1.87202 1.87557 1.88101 1.88265 Alpha virt. eigenvalues -- 1.88584 1.88984 1.88998 1.89521 1.89899 Alpha virt. eigenvalues -- 1.90160 1.90696 1.91249 1.92408 1.92657 Alpha virt. eigenvalues -- 1.92876 1.93586 1.93700 1.93826 1.94516 Alpha virt. eigenvalues -- 1.95194 1.95393 1.95893 1.96103 1.96465 Alpha virt. eigenvalues -- 1.99303 1.99571 1.99770 1.99809 2.01178 Alpha virt. eigenvalues -- 2.03766 2.04119 2.04127 2.04952 2.04989 Alpha virt. eigenvalues -- 2.05209 2.05463 2.05876 2.06129 2.06372 Alpha virt. eigenvalues -- 2.06820 2.07057 2.07265 2.07696 2.08514 Alpha virt. eigenvalues -- 2.08770 2.09603 2.09720 2.10344 2.10778 Alpha virt. eigenvalues -- 2.10910 2.11295 2.11757 2.12390 2.12404 Alpha virt. eigenvalues -- 2.13310 2.13453 2.13583 2.14276 2.14626 Alpha virt. eigenvalues -- 2.14730 2.14991 2.15660 2.15882 2.16135 Alpha virt. eigenvalues -- 2.16686 2.16905 2.16995 2.17079 2.17219 Alpha virt. eigenvalues -- 2.17946 2.18008 2.18358 2.18839 2.18902 Alpha virt. eigenvalues -- 2.19601 2.19839 2.20005 2.20360 2.20967 Alpha virt. eigenvalues -- 2.21038 2.21461 2.21558 2.21709 2.22250 Alpha virt. eigenvalues -- 2.22629 2.22708 2.23370 2.23556 2.23840 Alpha virt. eigenvalues -- 2.24132 2.24134 2.24242 2.25169 2.25375 Alpha virt. eigenvalues -- 2.25641 2.26318 2.26344 2.26462 2.27118 Alpha virt. eigenvalues -- 2.27227 2.27739 2.27866 2.28132 2.28254 Alpha virt. eigenvalues -- 2.28633 2.28665 2.28756 2.28917 2.29657 Alpha virt. eigenvalues -- 2.30064 2.30470 2.30510 2.30914 2.31144 Alpha virt. eigenvalues -- 2.31323 2.31786 2.31790 2.31993 2.32508 Alpha virt. eigenvalues -- 2.33068 2.33641 2.34314 2.34726 2.35078 Alpha virt. eigenvalues -- 2.35445 2.36171 2.36333 2.36451 2.36493 Alpha virt. eigenvalues -- 2.36625 2.37505 2.38254 2.38698 2.38868 Alpha virt. eigenvalues -- 2.39726 2.39960 2.40823 2.41146 2.41335 Alpha virt. eigenvalues -- 2.42196 2.42246 2.43185 2.43463 2.43825 Alpha virt. eigenvalues -- 2.43975 2.44785 2.44813 2.45192 2.45817 Alpha virt. eigenvalues -- 2.46922 2.49252 2.49654 2.49863 2.50412 Alpha virt. eigenvalues -- 2.51041 2.51688 2.52517 2.52620 2.53157 Alpha virt. eigenvalues -- 2.53182 2.53669 2.54059 2.54340 2.54699 Alpha virt. eigenvalues -- 2.55074 2.55349 2.55502 2.56042 2.56304 Alpha virt. eigenvalues -- 2.56375 2.57296 2.57404 2.57771 2.57977 Alpha virt. eigenvalues -- 2.58219 2.58762 2.58804 2.59146 2.59628 Alpha virt. eigenvalues -- 2.60027 2.60511 2.60671 2.61113 2.62019 Alpha virt. eigenvalues -- 2.62103 2.62822 2.63003 2.63285 2.63796 Alpha virt. eigenvalues -- 2.63936 2.64273 2.64301 2.64485 2.64838 Alpha virt. eigenvalues -- 2.65129 2.65297 2.65827 2.66369 2.66916 Alpha virt. eigenvalues -- 2.67258 2.67396 2.67493 2.68297 2.68925 Alpha virt. eigenvalues -- 2.69443 2.69829 2.70184 2.70991 2.71552 Alpha virt. eigenvalues -- 2.72037 2.73420 2.73962 2.74061 2.75179 Alpha virt. eigenvalues -- 2.75852 2.76495 2.76801 2.77820 2.77834 Alpha virt. eigenvalues -- 2.78430 2.78645 2.79060 2.79184 2.79192 Alpha virt. eigenvalues -- 2.79479 2.79882 2.80162 2.80507 2.80735 Alpha virt. eigenvalues -- 2.81363 2.81823 2.82195 2.82283 2.83077 Alpha virt. eigenvalues -- 2.83450 2.84142 2.85801 2.86030 2.86671 Alpha virt. eigenvalues -- 2.87087 2.87614 2.88143 2.89174 2.90390 Alpha virt. eigenvalues -- 2.91162 2.92149 2.92658 2.93068 2.93086 Alpha virt. eigenvalues -- 2.93702 2.93872 2.94218 2.95196 2.95992 Alpha virt. eigenvalues -- 2.96710 2.97627 2.98120 2.98449 2.98806 Alpha virt. eigenvalues -- 2.99011 2.99441 2.99514 3.00116 3.00710 Alpha virt. eigenvalues -- 3.01379 3.01629 3.02326 3.02413 3.03943 Alpha virt. eigenvalues -- 3.04418 3.04594 3.05240 3.05572 3.05871 Alpha virt. eigenvalues -- 3.07257 3.07504 3.07845 3.08627 3.08676 Alpha virt. eigenvalues -- 3.08820 3.09510 3.09562 3.10206 3.10329 Alpha virt. eigenvalues -- 3.10630 3.11267 3.12132 3.12290 3.12822 Alpha virt. eigenvalues -- 3.13066 3.13173 3.13754 3.13907 3.14736 Alpha virt. eigenvalues -- 3.14740 3.15397 3.16193 3.16524 3.16537 Alpha virt. eigenvalues -- 3.16767 3.16904 3.17331 3.17401 3.17420 Alpha virt. eigenvalues -- 3.17856 3.17857 3.18135 3.18449 3.18538 Alpha virt. eigenvalues -- 3.18781 3.19887 3.19992 3.20311 3.20664 Alpha virt. eigenvalues -- 3.20792 3.21146 3.21255 3.22400 3.22651 Alpha virt. eigenvalues -- 3.22871 3.23337 3.23378 3.23761 3.23816 Alpha virt. eigenvalues -- 3.24087 3.24312 3.24471 3.25217 3.25354 Alpha virt. eigenvalues -- 3.25874 3.26034 3.26081 3.26210 3.26766 Alpha virt. eigenvalues -- 3.27257 3.27290 3.27875 3.28411 3.28714 Alpha virt. eigenvalues -- 3.28761 3.29780 3.29954 3.30414 3.30668 Alpha virt. eigenvalues -- 3.31337 3.31809 3.32671 3.32687 3.33272 Alpha virt. eigenvalues -- 3.33432 3.34541 3.34923 3.35000 3.35792 Alpha virt. eigenvalues -- 3.36309 3.36857 3.37420 3.37690 3.38011 Alpha virt. eigenvalues -- 3.38200 3.38920 3.39311 3.39410 3.39583 Alpha virt. eigenvalues -- 3.39802 3.39920 3.40146 3.40151 3.41037 Alpha virt. eigenvalues -- 3.41847 3.42132 3.42140 3.42450 3.42773 Alpha virt. eigenvalues -- 3.43149 3.43322 3.43378 3.43887 3.44147 Alpha virt. eigenvalues -- 3.44194 3.44341 3.44422 3.44901 3.45103 Alpha virt. eigenvalues -- 3.45212 3.45225 3.45721 3.45734 3.46136 Alpha virt. eigenvalues -- 3.46183 3.46564 3.46840 3.47284 3.47528 Alpha virt. eigenvalues -- 3.47542 3.47932 3.48049 3.48204 3.48773 Alpha virt. eigenvalues -- 3.48960 3.49092 3.49168 3.50149 3.50272 Alpha virt. eigenvalues -- 3.50290 3.50429 3.50671 3.51155 3.51323 Alpha virt. eigenvalues -- 3.51464 3.51711 3.52196 3.52237 3.52545 Alpha virt. eigenvalues -- 3.52903 3.53084 3.53302 3.53556 3.53828 Alpha virt. eigenvalues -- 3.54077 3.54426 3.54686 3.54865 3.55202 Alpha virt. eigenvalues -- 3.55404 3.55682 3.55855 3.56370 3.56725 Alpha virt. eigenvalues -- 3.56904 3.57204 3.57584 3.58013 3.58227 Alpha virt. eigenvalues -- 3.58255 3.58805 3.58893 3.59706 3.59718 Alpha virt. eigenvalues -- 3.59950 3.60092 3.60426 3.61239 3.61263 Alpha virt. eigenvalues -- 3.61362 3.62074 3.62391 3.62439 3.62813 Alpha virt. eigenvalues -- 3.62860 3.63029 3.63157 3.63565 3.64210 Alpha virt. eigenvalues -- 3.64243 3.64367 3.64636 3.64997 3.65076 Alpha virt. eigenvalues -- 3.65514 3.65925 3.65984 3.66145 3.66333 Alpha virt. eigenvalues -- 3.66393 3.67505 3.67567 3.67774 3.68125 Alpha virt. eigenvalues -- 3.68371 3.68732 3.68738 3.69100 3.69476 Alpha virt. eigenvalues -- 3.69659 3.69986 3.70102 3.70391 3.70699 Alpha virt. eigenvalues -- 3.70905 3.71174 3.71768 3.72120 3.72438 Alpha virt. eigenvalues -- 3.72557 3.72978 3.73617 3.74094 3.74152 Alpha virt. eigenvalues -- 3.75136 3.75279 3.76616 3.76805 3.77024 Alpha virt. eigenvalues -- 3.77756 3.78280 3.78372 3.79128 3.79538 Alpha virt. eigenvalues -- 3.79942 3.80337 3.80491 3.82291 3.83180 Alpha virt. eigenvalues -- 3.83331 3.83472 3.84095 3.84668 3.84881 Alpha virt. eigenvalues -- 3.85012 3.85307 3.85848 3.85977 3.86006 Alpha virt. eigenvalues -- 3.86438 3.86526 3.86657 3.87363 3.87722 Alpha virt. eigenvalues -- 3.88415 3.88828 3.89291 3.89511 3.90418 Alpha virt. eigenvalues -- 3.91001 3.92009 3.93043 3.93251 3.93386 Alpha virt. eigenvalues -- 3.93915 3.96655 3.98025 3.98217 3.98442 Alpha virt. eigenvalues -- 4.00112 4.01645 4.02097 4.02859 4.03633 Alpha virt. eigenvalues -- 4.03745 4.04910 4.05879 4.06173 4.07017 Alpha virt. eigenvalues -- 4.07182 4.08205 4.09054 4.10440 4.11021 Alpha virt. eigenvalues -- 4.11343 4.11663 4.12527 4.12646 4.12779 Alpha virt. eigenvalues -- 4.12882 4.13034 4.13053 4.13142 4.13238 Alpha virt. eigenvalues -- 4.14529 4.14687 4.14692 4.15081 4.15421 Alpha virt. eigenvalues -- 4.15956 4.15983 4.16613 4.16960 4.17772 Alpha virt. eigenvalues -- 4.17945 4.18298 4.18723 4.19118 4.19574 Alpha virt. eigenvalues -- 4.19925 4.20303 4.20660 4.20744 4.20966 Alpha virt. eigenvalues -- 4.21345 4.22167 4.22777 4.23561 4.24897 Alpha virt. eigenvalues -- 4.25137 4.26461 4.26520 4.27389 4.28280 Alpha virt. eigenvalues -- 4.31352 4.32203 4.34212 4.34916 4.35616 Alpha virt. eigenvalues -- 4.36441 4.37181 4.37642 4.38426 4.39174 Alpha virt. eigenvalues -- 4.39640 4.39915 4.40182 4.40274 4.40598 Alpha virt. eigenvalues -- 4.40726 4.41103 4.41255 4.47570 4.47703 Alpha virt. eigenvalues -- 4.48457 4.48512 4.52369 4.52716 4.52918 Alpha virt. eigenvalues -- 4.53182 4.58094 4.58470 4.59502 4.59840 Alpha virt. eigenvalues -- 4.70516 4.71861 4.72755 4.73354 4.75106 Alpha virt. eigenvalues -- 4.78748 4.78851 4.79544 4.80764 4.81274 Alpha virt. eigenvalues -- 5.07593 5.15014 5.16465 5.16822 5.17183 Alpha virt. eigenvalues -- 5.97670 7.30062 7.30116 13.98474 14.00390 Alpha virt. eigenvalues -- 14.15151 14.18693 14.28190 14.28320 23.48799 Alpha virt. eigenvalues -- 23.50057 23.51100 23.53420 23.70370 23.70374 Alpha virt. eigenvalues -- 23.71014 23.71145 23.71209 23.71902 23.72664 Alpha virt. eigenvalues -- 23.73872 23.85262 23.85488 23.85862 23.86024 Alpha virt. eigenvalues -- 23.86132 23.86214 23.86274 23.86671 23.87099 Alpha virt. eigenvalues -- 23.87462 23.87883 23.88006 23.88954 23.89066 Alpha virt. eigenvalues -- 23.89442 23.90288 23.91753 23.92140 23.92357 Alpha virt. eigenvalues -- 23.92499 23.92666 23.92850 23.93626 23.94030 Alpha virt. eigenvalues -- 23.95597 23.95716 23.97241 23.97475 23.99400 Alpha virt. eigenvalues -- 23.99994 24.00779 24.00903 24.03617 24.03787 Alpha virt. eigenvalues -- 24.04731 24.05194 43.97602 163.17269 163.17274 Alpha virt. eigenvalues -- 223.71608 223.75116 223.99400 843.05747 Condensed to atoms (all electrons): Mulliken charges: 1 1 P -0.121078 2 P -0.121032 3 C -0.290289 4 C 0.104302 5 C -0.049610 6 H 0.049234 7 C -0.090367 8 C -0.060757 9 H 0.045987 10 C 0.151814 11 C -0.132927 12 H 0.101358 13 C -0.239451 14 H 0.116142 15 H 0.076471 16 H 0.073706 17 C -0.220299 18 H 0.076790 19 H 0.082812 20 H 0.088380 21 C -0.166964 22 H 0.095424 23 C -0.215698 24 H 0.085582 25 H 0.089873 26 H 0.077107 27 C -0.229392 28 H 0.074167 29 H 0.088974 30 H 0.111119 31 C -0.468138 32 C 0.174859 33 C -0.047720 34 H 0.050907 35 C -0.082438 36 C -0.054288 37 H 0.054123 38 C 0.188607 39 C -0.115982 40 H 0.108767 41 C -0.228388 42 H 0.117235 43 H 0.082497 44 H 0.073926 45 C -0.216828 46 H 0.075576 47 H 0.080157 48 H 0.089390 49 C -0.151704 50 H 0.095063 51 C -0.221010 52 H 0.115562 53 H 0.076712 54 H 0.071364 55 C -0.220385 56 H 0.073609 57 H 0.083010 58 H 0.114388 59 C -0.290308 60 C 0.104300 61 C -0.049615 62 H 0.049235 63 C -0.090368 64 C -0.060744 65 H 0.045985 66 C 0.151791 67 C -0.132909 68 H 0.101370 69 C -0.239459 70 H 0.116134 71 H 0.076472 72 H 0.073708 73 C -0.220295 74 H 0.076789 75 H 0.082809 76 H 0.088383 77 C -0.166950 78 H 0.095453 79 C -0.215703 80 H 0.085579 81 H 0.089875 82 H 0.077106 83 C -0.229410 84 H 0.074165 85 H 0.088978 86 H 0.111115 87 C -0.468299 88 C 0.174871 89 C -0.047745 90 H 0.050911 91 C -0.082413 92 C -0.054284 93 H 0.054129 94 C 0.188625 95 C -0.115960 96 H 0.108794 97 C -0.228397 98 H 0.117242 99 H 0.082507 100 H 0.073929 101 C -0.216829 102 H 0.075579 103 H 0.080158 104 H 0.089399 105 C -0.151696 106 H 0.095076 107 C -0.221013 108 H 0.115559 109 H 0.076715 110 H 0.071365 111 C -0.220390 112 H 0.073609 113 H 0.083012 114 H 0.114397 115 Ge 0.415794 116 H 0.053647 117 H 0.047163 118 H 0.053639 119 H 0.047164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P -0.121078 2 P -0.121032 3 C -0.290289 4 C 0.104302 5 C -0.000376 7 C -0.043204 8 C -0.014770 10 C 0.151814 11 C -0.031569 13 C 0.026868 17 C 0.027683 21 C -0.071540 23 C 0.036864 27 C 0.044869 31 C -0.468138 32 C 0.174859 33 C 0.003187 35 C -0.028799 36 C -0.000165 38 C 0.188607 39 C -0.007215 41 C 0.045271 45 C 0.028296 49 C -0.056640 51 C 0.042627 55 C 0.050622 59 C -0.290308 60 C 0.104300 61 C -0.000379 63 C -0.043204 64 C -0.014758 66 C 0.151791 67 C -0.031539 69 C 0.026855 73 C 0.027687 77 C -0.071497 79 C 0.036857 83 C 0.044848 87 C -0.468299 88 C 0.174871 89 C 0.003166 91 C -0.028766 92 C -0.000155 94 C 0.188625 95 C -0.007166 97 C 0.045281 101 C 0.028307 105 C -0.056620 107 C 0.042627 111 C 0.050628 115 Ge 0.415794 Electronic spatial extent (au): = 29232.6198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.0009 Z= -1.2704 Tot= 1.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -339.8283 YY= -326.1321 ZZ= -341.5368 XY= -4.8418 XZ= 0.0006 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9959 YY= 9.7003 ZZ= -5.7044 XY= -4.8418 XZ= 0.0006 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0187 YYY= 0.0273 ZZZ= -21.5034 XYY= -0.0112 XXY= 0.0077 XXZ= -33.0196 XZZ= -0.0018 YZZ= 0.0028 YYZ= -33.1613 XYZ= -14.7577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21416.6594 YYYY= -11485.1326 ZZZZ= -7382.6014 XXXY= 236.5884 XXXZ= -0.0010 YYYX= -161.7347 YYYZ= 0.0053 ZZZX= 0.0049 ZZZY= 0.0115 XXYY= -5600.5834 XXZZ= -4928.8305 YYZZ= -3144.4391 XXYZ= -0.0282 YYXZ= 0.0102 ZZXY= -41.6796 N-N= 9.519498477164D+03 E-N=-2.997234521780D+04 KE= 4.617905469549D+03 Leave Link 601 at Tue Jun 24 20:09:30 2014, MaxMem= 2147483648 cpu: 9.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_d01/l9999.exe) 1\1\ RAL UV 1000-SLATER\SP\RB97D TD-FC\6-311G(2d,p)\C48H68Ge1P2\KJI\24 -Jun-2014\0\\#p td=(50-50) b97d/6-311g(2d,p) guess=read geom=checkpoin t scrf=(iefpcm,solvent=toluene)\\dippgepyr\\0,1\P,0,0.0192162235,0.045 6857182,0.0071817117\P,0,0.0449209461,0.026949982,3.4279671152\C,0,0.9 348883765,0.0280845594,-1.6164262801\C,0,0.1588983914,0.1133297461,-2. 8071408481\C,0,0.8064734545,0.0987717618,-4.0492693812\H,0,0.207823329 8,0.1862020172,-4.9547661329\C,0,2.1894832281,-0.0301893147,-4.1441124 876\C,0,2.9365023147,-0.2040564564,-2.9812470609\H,0,4.0127707458,-0.3 493016804,-3.0522914682\C,0,2.3346450322,-0.2017706132,-1.7150312864\C ,0,-1.3696314208,0.1616804178,-2.8118647414\H,0,-1.7172701293,0.096095 8046,-1.7774879233\C,0,-1.9292894267,1.4712028645,-3.3965205703\H,0,-1 .6177973975,2.334378544,-2.7997510178\H,0,-3.0274539692,1.4371129862,- 3.406613341\H,0,-1.5831082028,1.617964245,-4.4291929389\C,0,-1.9491567 501,-1.0611259854,-3.5530250544\H,0,-1.6757900481,-1.0436975896,-4.616 4739524\H,0,-3.0459431411,-1.0574908936,-3.4832890601\H,0,-1.572506997 ,-1.9962275145,-3.1189704046\C,0,3.2366879818,-0.4445082116,-0.5062140 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Job cpu time: 0 days 13 hours 20 minutes 22.1 seconds. File lengths (MBytes): RWF= 4610 Int= 0 D2E= 0 Chk= 723 Scr= 1 Normal termination of Gaussian 09 at Tue Jun 24 20:09:38 2014.