Entering Gaussian System, Link 0=/share/apps/Gaussian/g09/g09 Initial command: /share/apps/Gaussian/g09/l1.exe "/state/partition1/Gau-37763.inp" -scrdir="/state/partition1/" Entering Link 1 = /share/apps/Gaussian/g09/l1.exe PID= 37764. 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 8-Mar-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB %oldchk=dipp2as2ge.chk %chk=dipp2as2genbo.chk Copying data from "dipp2as2ge.chk" to current chk file "dipp2as2genbo.chk". ---------------------------------------------------------------------- #p td scrf=(iefpcm,solvent=toluene) b97d/6-311g(2d,p)/auto geom=checkp oint guess=read ---------------------------------------------------------------------- 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=4,6=6,7=102,11=9,14=-4,16=1,25=1,30=1,70=2201,72=13,74=-42,82=28,116=-2/1,2,8,3; 4/5=1/1; 5/5=2,38=6,53=13/2; 8/6=1,10=2/1; 9/42=1,70=2/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Wed Mar 8 18:07:18 2017, MaxMem= 2147483648 cpu: 290.9 (Enter /share/apps/Gaussian/g09/l101.exe) -------------- dipp2as2gefreq -------------- Structure from the checkpoint file: "dipp2as2genbo.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. As,0,13.9198238275,8.8088627275,11.1853251781 As,0,16.7771487812,10.9121262307,10.621849589 Ge,0,15.2164752085,10.4825268761,12.5589413477 C,0,12.964225731,7.5314048105,12.4062279681 C,0,13.6377299125,6.8734200456,13.4667498046 C,0,12.9366273199,5.9271827632,14.2321351326 H,0,13.4419020475,5.4425211684,15.0652762144 C,0,11.6167764535,5.5976935222,13.945672903 H,0,11.0896085126,4.8625071266,14.5521104706 C,0,10.9775202354,6.2037974974,12.8655771084 H,0,9.9526727669,5.9252341416,12.6331188921 C,0,11.6267039221,7.1662358738,12.0809314455 C,0,15.0874297633,7.1515050212,13.863143075 H,0,15.5699683387,7.7242811811,13.0652765764 C,0,15.9194266046,5.8638018404,14.0286613308 H,0,15.5857341039,5.2772088136,14.8948520213 H,0,16.9718459501,6.1322291645,14.182116154 H,0,15.8471227282,5.2295264773,13.136849467 C,0,15.1526473136,7.9936187202,15.1534420356 H,0,14.6090395176,8.9389934477,15.0394763229 H,0,16.1966520605,8.222742577,15.4047456378 H,0,14.7044793788,7.4383440224,15.9894000433 C,0,10.8973911251,7.7359273198,10.8604184275 H,0,11.2254185712,8.7711515955,10.7163623004 C,0,9.3628128226,7.7791433128,10.981625429 H,0,8.9265964854,6.7712112147,10.9610155667 H,0,8.9495594681,8.333651235,10.1290536917 H,0,9.0388460203,8.2746751891,11.9050765654 C,0,11.2912997693,6.9317129108,9.6007827345 H,0,12.3763428952,6.945224422,9.4441609317 H,0,10.8058520561,7.3539660946,8.7095097716 H,0,10.9683258698,5.8870934196,9.7099732171 C,0,12.8674152453,10.5598409285,11.3470858517 C,0,12.1589869879,11.001005879,12.5107113188 C,0,11.4180188093,12.1932572674,12.4422711774 H,0,10.8650079941,12.5144450505,13.322714607 C,0,11.3855733507,12.9668299882,11.2902238153 H,0,10.8031188551,13.8866527058,11.2619814895 C,0,12.1188752704,12.5665580528,10.172938857 H,0,12.1040013015,13.1819794944,9.2767795374 C,0,12.8673877298,11.3861358432,10.178298393 C,0,12.1416177301,10.2693392492,13.8504725791 H,0,12.826514454,9.4224170144,13.7948909542 C,0,10.7395832675,9.7109316869,14.1625297917 H,0,10.0140309615,10.5297505451,14.2660185087 H,0,10.7623391939,9.1458056271,15.1035323183 H,0,10.3988109953,9.0397455655,13.3702836713 C,0,12.6196550968,11.1706426882,15.0087373256 H,0,13.6157707034,11.5812431036,14.801732593 H,0,12.6685119827,10.5819762808,15.9348737195 H,0,11.9282533962,12.0069300924,15.1776943104 C,0,13.5872616873,10.990971969,8.8915456876 H,0,14.3634292116,10.2619245828,9.1417879515 C,0,14.3017153487,12.1634259691,8.1963147585 H,0,13.5906945059,12.8894177358,7.7798160918 H,0,14.9093030083,11.77766459,7.367650764 H,0,14.9649085734,12.6918632417,8.8910686118 C,0,12.5961430548,10.2931624268,7.9381868554 H,0,12.1565696373,9.4102974748,8.4178386109 H,0,13.1097234405,9.971907889,7.0213012298 H,0,11.7846662801,10.9802035736,7.6602130189 C,0,17.7034147501,12.6716682474,10.8564600767 C,0,17.0188961626,13.8557174448,11.2308562587 C,0,17.7468514075,15.0494541948,11.3480405597 H,0,17.2302680554,15.9548600961,11.6615990075 C,0,19.1098521385,15.1002130673,11.0642877406 H,0,19.6574599035,16.0360045997,11.1666812207 C,0,19.7586700944,13.9499464324,10.623664789 H,0,20.8157505624,13.990711597,10.3646930532 C,0,19.0771980508,12.7302490781,10.5036896694 C,0,15.5204981319,13.9099055716,11.5257564389 H,0,15.0658892546,12.9641786694,11.2142681293 C,0,14.8082833701,15.0155540843,10.7207241097 H,0,15.1400619717,16.0146344505,11.0328934773 H,0,13.7255623706,14.947566969,10.8847178117 H,0,15.0057926664,14.9096534295,9.6466622057 C,0,15.2447512917,14.0862191426,13.0324592491 H,0,15.7016511289,13.2807870888,13.6194297706 H,0,14.1627252418,14.0766951728,13.2212491292 H,0,15.6546915568,15.0431912943,13.3848904549 C,0,19.8616614922,11.5407162524,9.9448359888 H,0,19.1977093558,10.6721216109,9.9037535364 C,0,17.792302504,9.7209138622,11.9377016397 C,0,18.3539048423,10.1517335805,13.1798199019 C,0,19.1365556196,9.245832855,13.9162822081 H,0,19.5791573731,9.5813381417,14.852419442 C,0,19.3469814857,7.9420743202,13.4859044281 H,0,19.9625442825,7.2618926357,14.0728630457 C,0,18.7445037839,7.5045314175,12.3067841407 H,0,18.89040194,6.4774929277,11.979282516 C,0,17.9575091346,8.3620238221,11.5317328256 C,0,18.1463441831,11.5290007383,13.8112661616 H,0,17.474970353,12.1055190134,13.1747475326 C,0,19.4589547148,12.3278701983,13.9316051051 H,0,20.1860153191,11.7859506419,14.5522855689 H,0,19.2571443136,13.296783015,14.4072930198 H,0,19.9035014881,12.5163898428,12.9523506515 C,0,17.4862053658,11.4181906625,15.2031150054 H,0,16.5416132303,10.8644438368,15.1529976846 H,0,17.2808632804,12.4247969748,15.5922716999 H,0,18.14816256,10.9089437638,15.9163925675 C,0,17.368368525,7.8069492597,10.2362519155 H,0,16.5971402586,8.4994736526,9.8849725543 C,0,16.6795162079,6.4414041513,10.4133771125 H,0,17.3972129685,5.6510789104,10.6705242053 H,0,16.1893069863,6.1568061345,9.4732141493 H,0,15.9169742314,6.4805291029,11.1992180059 C,0,18.4565741537,7.7413445853,9.1458558389 H,0,18.8808251163,8.7357668376,8.9593936802 H,0,18.0331000468,7.3622163065,8.2054501227 H,0,19.270338533,7.0712177142,9.4559708819 C,0,21.0581795077,11.1392299634,10.8268086274 H,0,21.6039200468,10.3089538183,10.3578681456 H,0,20.7220898324,10.8140072512,11.816988259 H,0,21.7570082486,11.9777919549,10.9527278892 C,0,20.3115429543,11.8271171089,8.4974725645 H,0,19.4495040264,12.0681094202,7.8619664209 H,0,20.8223514625,10.9484322848,8.079322146 H,0,21.0077785273,12.6758535212,8.4642379064 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= 75 75 74 12 12 12 1 12 1 12 AtmWgt= 74.9215955 74.9215955 73.9211788 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 3 3 0 0 0 0 1 0 1 0 AtZEff= -25.0800000 -25.0800000 -25.2800000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 31.4000000 31.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.4394700 1.4394700 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 33.0000000 33.0000000 32.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 1 1 0 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -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= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -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= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 1 AtZEff= -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -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 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 12 12 12 1 12 1 12 1 12 AtmWgt= 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 1 0 0 0 1 0 1 0 1 0 AtZEff= -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -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= 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 71 72 73 74 75 76 77 78 79 80 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 81 82 83 84 85 86 87 88 89 90 IAtWgt= 12 1 12 12 12 1 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 0 1 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -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= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 1 12 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 1 0 1 1 1 0 1 1 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 12 1 1 1 12 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 0 1 0 1 1 1 0 1 1 AtZEff= -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -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= 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 111 112 113 114 115 116 117 118 119 IAtWgt= 1 12 1 1 1 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 1 1 1 AtZEff= -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 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Wed Mar 8 18:11:12 2017, MaxMem= 2147483648 cpu: 1046.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Ge Framework group C1[X(C48H68As2Ge)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.81D-16 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 33 0 -1.820280 0.159509 0.898667 2 33 0 1.756238 -0.178179 0.902585 3 32 0 -0.037135 -0.079165 -0.871279 4 6 0 -3.443510 1.037873 0.105402 5 6 0 -3.345783 2.233147 -0.651584 6 6 0 -4.524605 2.845779 -1.107420 7 1 0 -4.451498 3.746569 -1.713684 8 6 0 -5.776968 2.327382 -0.798420 9 1 0 -6.679471 2.816134 -1.162810 10 6 0 -5.869751 1.185582 -0.004505 11 1 0 -6.852570 0.798138 0.252206 12 6 0 -4.724200 0.526960 0.461678 13 6 0 -2.023722 2.893686 -1.041368 14 1 0 -1.217893 2.453477 -0.446084 15 6 0 -1.999903 4.406097 -0.741633 16 1 0 -2.695283 4.956103 -1.389452 17 1 0 -0.988754 4.792515 -0.918966 18 1 0 -2.272408 4.606281 0.301693 19 6 0 -1.701675 2.643456 -2.528630 20 1 0 -1.663100 1.570758 -2.752375 21 1 0 -0.730393 3.085967 -2.786300 22 1 0 -2.474241 3.099221 -3.163792 23 6 0 -4.894078 -0.675249 1.395451 24 1 0 -4.065877 -1.369461 1.216019 25 6 0 -6.189652 -1.481499 1.188229 26 1 0 -7.074525 -0.915192 1.509057 27 1 0 -6.146328 -2.395227 1.795155 28 1 0 -6.328687 -1.770476 0.139215 29 6 0 -4.811004 -0.204250 2.865099 30 1 0 -3.863234 0.309551 3.064529 31 1 0 -4.891862 -1.062305 3.547395 32 1 0 -5.635267 0.489679 3.080776 33 6 0 -1.835331 -1.739854 0.129350 34 6 0 -2.359329 -2.116232 -1.149042 35 6 0 -2.367352 -3.475729 -1.505251 36 1 0 -2.784719 -3.759417 -2.469352 37 6 0 -1.850021 -4.452779 -0.665952 38 1 0 -1.868524 -5.499977 -0.964545 39 6 0 -1.289871 -4.081998 0.556761 40 1 0 -0.871635 -4.847452 1.205779 41 6 0 -1.261282 -2.746795 0.969209 42 6 0 -2.921505 -1.142663 -2.181864 43 1 0 -2.767899 -0.124591 -1.822162 44 6 0 -4.437893 -1.343272 -2.369536 45 1 0 -4.646569 -2.346068 -2.767600 46 1 0 -4.829379 -0.600293 -3.076709 47 1 0 -4.969933 -1.225325 -1.422281 48 6 0 -2.201828 -1.262077 -3.542103 49 1 0 -1.119237 -1.126187 -3.427124 50 1 0 -2.581340 -0.491062 -4.226318 51 1 0 -2.380957 -2.241226 -4.005934 52 6 0 -0.688163 -2.437799 2.349847 53 1 0 -0.435839 -1.374076 2.387176 54 6 0 0.609101 -3.202470 2.667374 55 1 0 0.431821 -4.279145 2.791585 56 1 0 1.032992 -2.823176 3.606049 57 1 0 1.353976 -3.066165 1.874697 58 6 0 -1.765066 -2.689276 3.424643 59 1 0 -2.652774 -2.074760 3.232069 60 1 0 -1.376518 -2.437190 4.421203 61 1 0 -2.065355 -3.746450 3.425217 62 6 0 3.415290 -1.020651 0.163135 63 6 0 3.394146 -2.211545 -0.606303 64 6 0 4.609563 -2.743238 -1.063164 65 1 0 4.595706 -3.642123 -1.676965 66 6 0 5.828629 -2.150709 -0.741218 67 1 0 6.760506 -2.576503 -1.110500 68 6 0 5.845315 -1.025293 0.078165 69 1 0 6.796476 -0.578496 0.364193 70 6 0 4.656376 -0.449296 0.548388 71 6 0 2.112622 -2.955563 -0.979442 72 1 0 1.281388 -2.535382 -0.404472 73 6 0 2.179047 -4.451140 -0.609817 74 1 0 2.933349 -4.978260 -1.208868 75 1 0 1.204341 -4.918161 -0.798604 76 1 0 2.430088 -4.583857 0.449994 77 6 0 1.775828 -2.790780 -2.475000 78 1 0 1.674821 -1.733749 -2.747937 79 1 0 0.828538 -3.296552 -2.705975 80 1 0 2.569677 -3.231196 -3.094590 81 6 0 4.783181 0.743463 1.499143 82 1 0 3.779203 1.072837 1.782897 83 6 0 1.837426 1.697685 0.092934 84 6 0 2.375764 2.021774 -1.191207 85 6 0 2.480433 3.374977 -1.556530 86 1 0 2.908123 3.620811 -2.526819 87 6 0 2.045012 4.394763 -0.720028 88 1 0 2.142933 5.435658 -1.025041 89 6 0 1.460455 4.073329 0.504603 90 1 0 1.099114 4.869652 1.151637 91 6 0 1.332202 2.744831 0.921741 92 6 0 2.825552 1.005088 -2.241308 93 1 0 2.633420 0.002493 -1.858998 94 6 0 4.334009 1.096464 -2.544339 95 1 0 4.593186 2.096114 -2.919926 96 1 0 4.599057 0.361246 -3.315703 97 1 0 4.933637 0.887851 -1.656067 98 6 0 2.029931 1.161640 -3.555760 99 1 0 0.950574 1.089960 -3.378979 100 1 0 2.322431 0.368702 -4.257584 101 1 0 2.238754 2.128679 -4.032743 102 6 0 0.713564 2.489182 2.294838 103 1 0 0.459648 1.426930 2.365036 104 6 0 -0.594616 3.266161 2.530576 105 1 0 -0.424248 4.349927 2.578057 106 1 0 -1.036057 2.953540 3.485880 107 1 0 -1.322427 3.068346 1.735776 108 6 0 1.743206 2.788538 3.402846 109 1 0 2.637558 2.164794 3.281556 110 1 0 1.309905 2.586218 4.392163 111 1 0 2.049995 3.843060 3.366563 112 6 0 5.479288 1.956648 0.855450 113 1 0 5.576385 2.764654 1.593552 114 1 0 4.900125 2.334434 0.006316 115 1 0 6.486563 1.694896 0.502906 116 6 0 5.497633 0.319856 2.798911 117 1 0 4.971357 -0.515806 3.278242 118 1 0 5.533724 1.163174 3.502739 119 1 0 6.528348 0.001075 2.593467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0769282 0.0470961 0.0403962 Leave Link 202 at Wed Mar 8 18:11:12 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1767 symmetry adapted cartesian basis functions of A symmetry. There are 1659 symmetry adapted basis functions of A symmetry. 1659 basis functions, 2656 primitive gaussians, 1767 cartesian basis functions 227 alpha electrons 227 beta electrons nuclear repulsion energy 11286.1665251378 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= -0.3479053167 Hartrees. Nuclear repulsion after empirical dispersion term = 11285.8186198211 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7492 Density fitting functions There are 7492 symmetry adapted density basis functions of A symmetry. ------------------------------------------------------------------------------ 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 = 6226 GePol: Average weight of points = 0.12 GePol: Minimum weight of points = 0.38D-11 GePol: Maximum weight of points = 0.20577 GePol: Number of points with low weight = 509 GePol: Fraction of low-weight points (<1% of avg) = 8.18% GePol: Cavity surface area = 765.707 Ang**2 GePol: Cavity volume = 1094.230 Ang**3 Leave Link 301 at Wed Mar 8 18:11:22 2017, MaxMem= 2147483648 cpu: 1.2 (Enter /share/apps/Gaussian/g09/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= 1659 RedAO= T EigKep= 3.74D-05 NBF= 1659 NBsUse= 1659 1.00D-06 EigRej= -1.00D+00 NBFU= 1659 NBasis= 1659 NBas6D= 1767 NTT= 1376970 NTT6D= 1562028 NDBShl= 1242 NDBF= 7492 NDBF6D= 8930 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.71D-07 NDBF= 7492 NBFD= 7492 NRank= 7416 NBFDU= 7416 S*AI*S= 14.6185507384 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= 1579 1579 1579 1579 1579 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 18:31:36 2017, MaxMem= 2147483648 cpu: 7358.9 (Enter /share/apps/Gaussian/g09/l308.exe) Leave Link 308 at Wed Mar 8 18:31:38 2017, MaxMem= 2147483648 cpu: 6.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 18:31:38 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2genbo.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. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 18:31:48 2017, MaxMem= 2147483648 cpu: 81.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 9413911 IEndB= 9413911 NGot= 2147483648 MDV= 2141210434 LenX= 2141210434 LenY= 2138086378 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Inv3: Mode=1 IEnd= 116289228. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 6.46D-15 for 5201 2288. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 6211. Iteration 1 A^-1*A deviation from orthogonality is 5.58D-15 for 5812 5649. E= -8421.26398284663 DIIS: error= 1.02D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -8421.26398284663 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-05 BMatP= 5.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.80D-05 MaxDP=2.51D-03 OVMax= 4.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.80D-05 CP: 1.00D+00 E= -8421.26399032778 Delta-E= -0.000007481147 Rises=F Damp=F DIIS: error= 1.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -8421.26399032778 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-05 BMatP= 5.58D-05 IDIUse=3 WtCom= 4.31D-01 WtEn= 5.69D-01 Coeff-Com: 0.567D+00 0.433D+00 Coeff-En: 0.481D+00 0.519D+00 Coeff: 0.518D+00 0.482D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.02D-05 MaxDP=1.00D-03 DE=-7.48D-06 OVMax= 3.70D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.35D-06 CP: 1.00D+00 8.56D-01 E= -8421.26406899649 Delta-E= -0.000078668705 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -8421.26406899649 IErMin= 1 ErrMin= 1.02D-04 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 5.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03 Coeff-Com: 0.264D+00 0.345D+00 0.391D+00 Coeff-En: 0.000D+00 0.271D+00 0.729D+00 Coeff: 0.264D+00 0.345D+00 0.392D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=7.54D-04 DE=-7.87D-05 OVMax= 1.83D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.83D-06 CP: 1.00D+00 8.81D-01 6.47D-01 E= -8421.26410139949 Delta-E= -0.000032403008 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -8421.26410139949 IErMin= 4 ErrMin= 4.09D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-06 BMatP= 3.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.621D-01 0.150D+00 0.302D+00 0.486D+00 Coeff: 0.621D-01 0.150D+00 0.302D+00 0.486D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.33D-04 DE=-3.24D-05 OVMax= 6.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 8.89D-01 7.20D-01 7.11D-01 E= -8421.26410693608 Delta-E= -0.000005536585 Rises=F Damp=F DIIS: error= 9.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -8421.26410693608 IErMin= 5 ErrMin= 9.03D-06 ErrMax= 9.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 5.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.146D-01 0.601D-01 0.142D+00 0.298D+00 0.485D+00 Coeff: 0.146D-01 0.601D-01 0.142D+00 0.298D+00 0.485D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=1.67D-04 DE=-5.54D-06 OVMax= 2.57D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 8.90D-01 7.22D-01 7.36D-01 6.40D-01 E= -8421.26410736775 Delta-E= -0.000000431672 Rises=F Damp=F DIIS: error= 4.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -8421.26410736775 IErMin= 6 ErrMin= 4.60D-06 ErrMax= 4.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.876D-03 0.180D-01 0.475D-01 0.122D+00 0.337D+00 0.475D+00 Coeff: 0.876D-03 0.180D-01 0.475D-01 0.122D+00 0.337D+00 0.475D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.05D-07 MaxDP=1.03D-04 DE=-4.32D-07 OVMax= 1.44D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.74D-07 CP: 1.00D+00 8.92D-01 7.21D-01 7.49D-01 7.41D-01 CP: 5.40D-01 E= -8421.26410745945 Delta-E= -0.000000091699 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -8421.26410745945 IErMin= 7 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-08 BMatP= 1.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.426D-02 0.123D-01 0.396D-01 0.172D+00 0.342D+00 Coeff-Com: 0.431D+00 Coeff: -0.119D-02 0.426D-02 0.123D-01 0.396D-01 0.172D+00 0.342D+00 Coeff: 0.431D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=2.51D-05 DE=-9.17D-08 OVMax= 5.37D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.68D-08 CP: 1.00D+00 8.93D-01 7.23D-01 7.46D-01 7.30D-01 CP: 6.48D-01 5.34D-01 E= -8421.26410747640 Delta-E= -0.000000016949 Rises=F Damp=F DIIS: error= 8.21D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -8421.26410747640 IErMin= 8 ErrMin= 8.21D-07 ErrMax= 8.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 2.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-03 0.125D-02 0.384D-02 0.147D-01 0.854D-01 0.188D+00 Coeff-Com: 0.318D+00 0.389D+00 Coeff: -0.943D-03 0.125D-02 0.384D-02 0.147D-01 0.854D-01 0.188D+00 Coeff: 0.318D+00 0.389D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=4.98D-06 DE=-1.69D-08 OVMax= 1.89D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 1.00D+00 8.93D-01 7.23D-01 7.46D-01 7.37D-01 CP: 6.45D-01 5.85D-01 5.35D-01 E= -8421.26410748141 Delta-E= -0.000000005009 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -8421.26410748141 IErMin= 9 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 3.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03 0.272D-03 0.851D-03 0.363D-02 0.309D-01 0.721D-01 Coeff-Com: 0.150D+00 0.262D+00 0.481D+00 Coeff: -0.389D-03 0.272D-03 0.851D-03 0.363D-02 0.309D-01 0.721D-01 Coeff: 0.150D+00 0.262D+00 0.481D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.58D-06 DE=-5.01D-09 OVMax= 6.00D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 8.93D-01 7.23D-01 7.47D-01 7.40D-01 CP: 6.40D-01 5.88D-01 5.82D-01 6.14D-01 E= -8421.26410748111 Delta-E= 0.000000000302 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -8421.26410748141 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-11 BMatP= 2.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-03 0.942D-05 0.141D-03 0.780D-03 0.119D-01 0.294D-01 Coeff-Com: 0.671D-01 0.136D+00 0.340D+00 0.414D+00 Coeff: -0.177D-03 0.942D-05 0.141D-03 0.780D-03 0.119D-01 0.294D-01 Coeff: 0.671D-01 0.136D+00 0.340D+00 0.414D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.76D-09 MaxDP=1.00D-06 DE= 3.02D-10 OVMax= 2.49D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 3.23D-09 CP: 1.00D+00 8.93D-01 7.23D-01 7.47D-01 7.39D-01 CP: 6.42D-01 5.91D-01 5.78D-01 6.94D-01 5.73D-01 E= -8421.26410748011 Delta-E= 0.000000000997 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -8421.26410748141 IErMin=11 ErrMin= 5.49D-08 ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-12 BMatP= 5.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-04-0.353D-04 0.306D-05 0.359D-04 0.391D-02 0.105D-01 Coeff-Com: 0.264D-01 0.621D-01 0.183D+00 0.304D+00 0.411D+00 Coeff: -0.748D-04-0.353D-04 0.306D-05 0.359D-04 0.391D-02 0.105D-01 Coeff: 0.264D-01 0.621D-01 0.183D+00 0.304D+00 0.411D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.27D-09 MaxDP=2.34D-07 DE= 9.97D-10 OVMax= 1.08D-06 Error on total polarization charges = 0.01354 SCF Done: E(RB97D) = -8421.26410748 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0021 KE= 8.403789163801D+03 PE=-4.257990834722D+04 EE= 1.446903645611D+04 Leave Link 502 at Wed Mar 8 18:57:19 2017, MaxMem= 2147483648 cpu: 10131.2 (Enter /share/apps/Gaussian/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 ExpMin= 6.08D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+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 1.15D-03 Largest core mixing into a valence orbital is 9.45D-05 Range of M.O.s used for correlation: 91 1659 NBasis= 1659 NAE= 227 NBE= 227 NFC= 90 NFV= 0 NROrb= 1569 NOA= 137 NOB= 137 NVA= 1432 NVB= 1432 **** Warning!!: The largest alpha MO coefficient is 0.17685041D+02 **** Warning!!: The smallest alpha delta epsilon is 0.70617100D-01 Leave Link 801 at Wed Mar 8 18:57:24 2017, MaxMem= 2147483648 cpu: 20.3 (Enter /share/apps/Gaussian/g09/l914.exe) RHF ground state MDV= 2147483648 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F Would need an additional 948639700000 words for in-memory AO integral storage. NEqPCM: Using non-equilibrium solvation (IEInf=1, Eps= 2.3741, EpsInf= 2.2383) Inv3: Mode=1 IEnd= 116289228. Iteration 1 A*A^-1 deviation from unit magnitude is 1.31D-14 for 1549. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 771 720. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 6215. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 4240 4208. Making orbital integer symmetry assigments: Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 12 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: 12 dimension of matrix: 392368 Iteration 1 Dimension 12 NMult 0 NNew 12 CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12 JSym2X= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 12 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Excitation Energies [eV] at current iteration: Root 1 : 2.111964814745988 Root 2 : 2.759233082177025 Root 3 : 3.200775883150810 Root 4 : 3.210181963527255 Root 5 : 3.253710150910190 Root 6 : 3.266434411987373 Root 7 : 3.300407598317211 Root 8 : 3.430555121394530 Root 9 : 3.492936984995701 Root 10 : 3.571937749132519 Root 11 : 3.608080561206446 Root 12 : 3.884434890114091 Iteration 2 Dimension 24 NMult 12 NNew 12 CISAX will form 12 AO SS matrices at one time. NMat= 12 NSing= 12 JSym2X= 0. Root 1 not converged, maximum delta is 0.025054296281783 Root 2 not converged, maximum delta is 0.066781372068876 Root 3 not converged, maximum delta is 0.091261091809003 Excitation Energies [eV] at current iteration: Root 1 : 2.054458800674229 Change is -0.057506014071760 Root 2 : 2.689730733078831 Change is -0.069502349098193 Root 3 : 3.133391223708260 Change is -0.067384659442549 Root 4 : 3.167413639383007 Change is -0.099020772604366 Root 5 : 3.207222879117559 Change is -0.002959084409697 Root 6 : 3.244953371784860 Change is -0.008756779125330 Root 7 : 3.261229080308690 Change is -0.039178518008521 Root 8 : 3.351210329287374 Change is -0.079344792107156 Root 9 : 3.369415397163152 Change is -0.238665164043295 Root 10 : 3.412673415640563 Change is -0.080263569355138 Root 11 : 3.503370300186576 Change is -0.068567448945943 Root 12 : 3.773186414067268 Change is -0.111248476046824 Iteration 3 Dimension 27 NMult 24 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 not converged, maximum delta is 0.001492723420426 Root 2 has converged. Root 3 not converged, maximum delta is 0.001390139124680 Excitation Energies [eV] at current iteration: Root 1 : 2.051708580542239 Change is -0.002750220131990 Root 2 : 2.689244488046354 Change is -0.000486245032477 Root 3 : 3.132828337815706 Change is -0.000562885892554 Iteration 4 Dimension 29 NMult 27 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.002259307144002 Root 3 not converged, maximum delta is 0.002594783853484 Excitation Energies [eV] at current iteration: Root 1 : 2.049735079557544 Change is -0.001973500984695 Root 2 : 2.688373682725358 Change is -0.000870805320996 Root 3 : 3.130119903591428 Change is -0.002708434224279 Iteration 5 Dimension 31 NMult 29 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 not converged, maximum delta is 0.001036931990766 Root 2 not converged, maximum delta is 0.001095333147349 Root 3 not converged, maximum delta is 0.001616132991745 Excitation Energies [eV] at current iteration: Root 1 : 2.048751711847869 Change is -0.000983367709675 Root 2 : 2.686787539211439 Change is -0.001586143513919 Root 3 : 3.128944065232986 Change is -0.001175838358441 Iteration 6 Dimension 34 NMult 31 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.003086588289220 Root 3 not converged, maximum delta is 0.011860103357207 Excitation Energies [eV] at current iteration: Root 1 : 2.047603845082609 Change is -0.001147866765260 Root 2 : 2.683307959266897 Change is -0.003479579944543 Root 3 : 3.124949405169382 Change is -0.003994660063604 Iteration 7 Dimension 36 NMult 34 NNew 2 CISAX will form 2 AO SS matrices at one time. NMat= 2 NSing= 2 JSym2X= 0. Root 1 not converged, maximum delta is 0.001546703314378 Root 2 not converged, maximum delta is 0.001516533555485 Root 3 not converged, maximum delta is 0.003782479216306 Excitation Energies [eV] at current iteration: Root 1 : 2.046429370094421 Change is -0.001174474988189 Root 2 : 2.681592681679748 Change is -0.001715277587148 Root 3 : 3.123919857852236 Change is -0.001029547317146 Iteration 8 Dimension 39 NMult 36 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 not converged, maximum delta is 0.001705565093937 Root 2 not converged, maximum delta is 0.002329814740784 Root 3 not converged, maximum delta is 0.001452991991213 Excitation Energies [eV] at current iteration: Root 1 : 2.042658433797133 Change is -0.003770936297288 Root 2 : 2.679781480665756 Change is -0.001811201013992 Root 3 : 3.123476691249719 Change is -0.000443166602517 Iteration 9 Dimension 42 NMult 39 NNew 3 CISAX will form 3 AO SS matrices at one time. NMat= 3 NSing= 3 JSym2X= 0. Root 1 has converged. Root 2 not converged, maximum delta is 0.001453747189732 Root 3 not converged, maximum delta is 0.004351783265706 Excitation Energies [eV] at current iteration: Root 1 : 2.041268183928944 Change is -0.001390249868189 Root 2 : 2.678798741668634 Change is -0.000982738997122 Root 3 : 3.121860535957087 Change is -0.001616155292632 Iteration 10 Dimension 44 NMult 42 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 not converged, maximum delta is 0.005334297800177 Excitation Energies [eV] at current iteration: Root 1 : 2.041147510201574 Change is -0.000120673727370 Root 2 : 2.678341747443654 Change is -0.000456994224980 Root 3 : 3.121200513473884 Change is -0.000660022483203 Iteration 11 Dimension 45 NMult 44 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. Excitation Energies [eV] at current iteration: Root 1 : 2.041099522817436 Change is -0.000047987384138 Root 2 : 2.678341446677960 Change is -0.000000300765694 Root 3 : 3.121055026651586 Change is -0.000145486822299 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 0.2561 0.4813 0.0037 0.2972 0.0149 2 0.0111 0.0969 -0.0631 0.0135 0.0009 3 0.1555 0.0855 0.1048 0.0425 0.0032 Ground to excited state transition velocity dipole moments (Au): state X Y Z Dip. S. Osc. 1 -0.0190 -0.0360 -0.0002 0.0017 0.0147 2 -0.0012 -0.0094 0.0062 0.0001 0.0009 3 -0.0178 -0.0098 -0.0118 0.0006 0.0032 Ground to excited state transition magnetic dipole moments (Au): state X Y Z 1 0.5534 -0.1347 -0.0072 2 0.0499 -0.0109 0.6833 3 0.0194 -0.0042 0.3896 Ground to excited state transition velocity quadrupole moments (Au): state XX YY ZZ XY XZ YZ 1 -0.0177 -0.0118 0.0066 -0.0195 -0.0245 -0.1002 2 -0.1675 0.2942 0.0232 0.3880 0.0004 -0.0048 3 -0.6743 0.3585 0.0488 0.4823 0.0305 0.0101 <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 18.7105 -40.6840 -31.6547 -17.8761 104.21 2 24.3491 6.4192 0.1285 10.2989 56.47 3 -30.6169 1.7455 -1.3016 -10.0577 122.28 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 -100.2470 45.8589 0.0188 -18.1231 2 -0.3927 0.7449 30.4702 10.2741 3 -2.1321 0.2551 -28.8694 -10.2488 1/2[<0|del|b>* + (<0|r|b>*)*] (Au) state X Y Z Dip. S. Osc.(frdel) 1 -0.0049 -0.0173 0.0000 0.0222 0.0148 2 0.0000 -0.0009 -0.0004 0.0013 0.0009 3 -0.0028 -0.0008 -0.0012 0.0048 0.0032 Excitation energies and oscillator strengths: Excited State 1: Singlet-A 2.0411 eV 607.44 nm f=0.0149 =0.000 227 -> 228 0.70602 This state for optimization and/or second-order correction. Total Energy, E(TD-HF/TD-KS) = -8421.18909845 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: Singlet-A 2.6783 eV 462.91 nm f=0.0009 =0.000 226 -> 228 0.69817 Excited State 3: Singlet-A 3.1211 eV 397.25 nm f=0.0032 =0.000 227 -> 229 0.67221 227 -> 230 0.19985 SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64. Leave Link 914 at Wed Mar 8 20:17:41 2017, MaxMem= 2147483648 cpu: 23394.3 (Enter /share/apps/Gaussian/g09/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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -423.97073-423.96901-396.92832 -53.26287 -53.26120 Alpha occ. eigenvalues -- -49.23865 -47.68912 -47.68825 -47.68741 -47.68730 Alpha occ. eigenvalues -- -47.68661 -47.68561 -43.89559 -43.89326 -43.89281 Alpha occ. eigenvalues -- -9.92571 -9.92124 -9.91926 -9.91623 -9.91587 Alpha occ. eigenvalues -- -9.91293 -9.90905 -9.90765 -9.90624 -9.90592 Alpha occ. eigenvalues -- -9.90532 -9.90524 -9.90462 -9.90428 -9.90354 Alpha occ. eigenvalues -- -9.90340 -9.90334 -9.90313 -9.90282 -9.90278 Alpha occ. eigenvalues -- -9.90237 -9.90123 -9.89937 -9.89910 -9.89733 Alpha occ. eigenvalues -- -9.89726 -9.89474 -9.89440 -9.89158 -9.89122 Alpha occ. eigenvalues -- -9.89107 -9.89068 -9.88586 -9.88574 -9.88563 Alpha occ. eigenvalues -- -9.88548 -9.88474 -9.88469 -9.88416 -9.88383 Alpha occ. eigenvalues -- -9.88363 -9.88363 -9.88361 -9.88350 -9.88265 Alpha occ. eigenvalues -- -9.88246 -9.88128 -9.87937 -6.73402 -6.73238 Alpha occ. eigenvalues -- -5.97827 -4.84581 -4.84407 -4.84298 -4.84151 Alpha occ. eigenvalues -- -4.84007 -4.83838 -4.20505 -4.19775 -4.19647 Alpha occ. eigenvalues -- -1.51527 -1.51501 -1.51368 -1.51340 -1.51276 Alpha occ. eigenvalues -- -1.51100 -1.51047 -1.51003 -1.50899 -1.50843 Alpha occ. eigenvalues -- -1.10390 -1.10252 -1.10156 -1.09657 -1.09608 Alpha occ. eigenvalues -- -0.79028 -0.78786 -0.78099 -0.78068 -0.74154 Alpha occ. eigenvalues -- -0.73969 -0.73665 -0.73637 -0.71654 -0.71482 Alpha occ. eigenvalues -- -0.71210 -0.71127 -0.67652 -0.67401 -0.66369 Alpha occ. eigenvalues -- -0.66273 -0.65662 -0.65490 -0.65092 -0.65023 Alpha occ. eigenvalues -- -0.61750 -0.61684 -0.61539 -0.61471 -0.61380 Alpha occ. eigenvalues -- -0.61317 -0.61201 -0.60994 -0.57813 -0.56791 Alpha occ. eigenvalues -- -0.56727 -0.56557 -0.56145 -0.56099 -0.54404 Alpha occ. eigenvalues -- -0.54261 -0.53299 -0.53067 -0.52340 -0.52296 Alpha occ. eigenvalues -- -0.50027 -0.49096 -0.48263 -0.48177 -0.47857 Alpha occ. eigenvalues -- -0.47714 -0.44940 -0.44745 -0.44316 -0.43616 Alpha occ. eigenvalues -- -0.43413 -0.43191 -0.42702 -0.42587 -0.40513 Alpha occ. eigenvalues -- -0.40192 -0.40067 -0.39746 -0.39383 -0.39332 Alpha occ. eigenvalues -- -0.39253 -0.39124 -0.39027 -0.39009 -0.38777 Alpha occ. eigenvalues -- -0.38449 -0.38242 -0.38174 -0.37595 -0.37539 Alpha occ. eigenvalues -- -0.37174 -0.36830 -0.36503 -0.36332 -0.36227 Alpha occ. eigenvalues -- -0.36146 -0.35964 -0.35907 -0.35331 -0.35258 Alpha occ. eigenvalues -- -0.35067 -0.34431 -0.34327 -0.34287 -0.34231 Alpha occ. eigenvalues -- -0.34155 -0.34053 -0.33918 -0.33751 -0.33605 Alpha occ. eigenvalues -- -0.33567 -0.33058 -0.32997 -0.32816 -0.32345 Alpha occ. eigenvalues -- -0.32074 -0.31575 -0.31495 -0.31334 -0.31209 Alpha occ. eigenvalues -- -0.31026 -0.30770 -0.30713 -0.30194 -0.30078 Alpha occ. eigenvalues -- -0.29836 -0.29818 -0.29770 -0.29674 -0.29543 Alpha occ. eigenvalues -- -0.29299 -0.29208 -0.29075 -0.28896 -0.28692 Alpha occ. eigenvalues -- -0.28595 -0.28353 -0.28221 -0.28197 -0.27730 Alpha occ. eigenvalues -- -0.27563 -0.27313 -0.27084 -0.26973 -0.26043 Alpha occ. eigenvalues -- -0.24025 -0.23535 -0.22514 -0.21863 -0.21462 Alpha occ. eigenvalues -- -0.21213 -0.20967 -0.20697 -0.20641 -0.20502 Alpha occ. eigenvalues -- -0.18208 -0.15814 Alpha virt. eigenvalues -- -0.08752 -0.04550 -0.04435 -0.03931 -0.03738 Alpha virt. eigenvalues -- -0.03303 -0.03245 -0.03098 -0.02152 -0.01745 Alpha virt. eigenvalues -- -0.01136 0.00888 0.01552 0.01734 0.02214 Alpha virt. eigenvalues -- 0.03051 0.03614 0.03993 0.04156 0.04416 Alpha virt. eigenvalues -- 0.04553 0.04724 0.05290 0.05381 0.05870 Alpha virt. eigenvalues -- 0.06253 0.06494 0.06745 0.06935 0.07099 Alpha virt. eigenvalues -- 0.07396 0.07487 0.07619 0.07729 0.07952 Alpha virt. eigenvalues -- 0.08034 0.08307 0.08533 0.08757 0.08981 Alpha virt. eigenvalues -- 0.09045 0.09134 0.09479 0.09733 0.09800 Alpha virt. eigenvalues -- 0.09973 0.10075 0.10369 0.10438 0.10797 Alpha virt. eigenvalues -- 0.10994 0.11184 0.11311 0.11622 0.11747 Alpha virt. eigenvalues -- 0.11987 0.12198 0.12325 0.12595 0.12657 Alpha virt. eigenvalues -- 0.13130 0.13160 0.13200 0.13338 0.13508 Alpha virt. eigenvalues -- 0.13728 0.13813 0.14067 0.14183 0.14309 Alpha virt. eigenvalues -- 0.14368 0.14727 0.14777 0.14893 0.15061 Alpha virt. eigenvalues -- 0.15252 0.15420 0.15490 0.15756 0.15829 Alpha virt. eigenvalues -- 0.16399 0.16447 0.16643 0.16844 0.17157 Alpha virt. eigenvalues -- 0.17432 0.17466 0.17637 0.17909 0.18135 Alpha virt. eigenvalues -- 0.18210 0.18327 0.18535 0.18963 0.19395 Alpha virt. eigenvalues -- 0.19446 0.20033 0.20334 0.20516 0.20638 Alpha virt. eigenvalues -- 0.20746 0.21015 0.21297 0.21432 0.21598 Alpha virt. eigenvalues -- 0.21881 0.22024 0.22287 0.22601 0.22754 Alpha virt. eigenvalues -- 0.22807 0.22890 0.23068 0.23272 0.23354 Alpha virt. eigenvalues -- 0.23493 0.23758 0.23914 0.24175 0.24539 Alpha virt. eigenvalues -- 0.24851 0.25004 0.25335 0.25594 0.25784 Alpha virt. eigenvalues -- 0.25964 0.26124 0.26563 0.26622 0.26667 Alpha virt. eigenvalues -- 0.27261 0.27420 0.27707 0.27797 0.28213 Alpha virt. eigenvalues -- 0.28508 0.28647 0.28795 0.28869 0.29150 Alpha virt. eigenvalues -- 0.29386 0.29525 0.30138 0.30280 0.30329 Alpha virt. eigenvalues -- 0.30676 0.30869 0.30937 0.31201 0.31814 Alpha virt. eigenvalues -- 0.31987 0.32249 0.32434 0.32671 0.32800 Alpha virt. eigenvalues -- 0.32984 0.33036 0.33310 0.33535 0.33831 Alpha virt. eigenvalues -- 0.33901 0.34336 0.34555 0.34725 0.34951 Alpha virt. eigenvalues -- 0.35331 0.35665 0.35712 0.35909 0.36197 Alpha virt. eigenvalues -- 0.36474 0.36923 0.37320 0.37631 0.37993 Alpha virt. eigenvalues -- 0.38296 0.38466 0.38516 0.38712 0.38980 Alpha virt. eigenvalues -- 0.39065 0.39431 0.39702 0.39951 0.40208 Alpha virt. eigenvalues -- 0.40287 0.40433 0.40520 0.40632 0.40919 Alpha virt. eigenvalues -- 0.41211 0.41586 0.41755 0.42001 0.42104 Alpha virt. eigenvalues -- 0.42445 0.42475 0.42699 0.42820 0.43051 Alpha virt. eigenvalues -- 0.43200 0.43443 0.43624 0.43794 0.44050 Alpha virt. eigenvalues -- 0.44237 0.44320 0.44444 0.44792 0.45058 Alpha virt. eigenvalues -- 0.45339 0.45477 0.45656 0.45809 0.46080 Alpha virt. eigenvalues -- 0.46151 0.46401 0.46604 0.46786 0.47011 Alpha virt. eigenvalues -- 0.47318 0.47669 0.47898 0.47947 0.48236 Alpha virt. eigenvalues -- 0.48378 0.48706 0.48907 0.49103 0.49294 Alpha virt. eigenvalues -- 0.49702 0.49733 0.49920 0.50234 0.50442 Alpha virt. eigenvalues -- 0.50523 0.50841 0.51077 0.51224 0.51348 Alpha virt. eigenvalues -- 0.51407 0.51707 0.51824 0.51953 0.52117 Alpha virt. eigenvalues -- 0.52434 0.52522 0.52718 0.52789 0.52850 Alpha virt. eigenvalues -- 0.52979 0.53156 0.53280 0.53499 0.53649 Alpha virt. eigenvalues -- 0.53787 0.53965 0.54231 0.54319 0.54417 Alpha virt. eigenvalues -- 0.54603 0.54632 0.55009 0.55071 0.55244 Alpha virt. eigenvalues -- 0.55478 0.55646 0.55813 0.55863 0.56078 Alpha virt. eigenvalues -- 0.56250 0.56513 0.56844 0.56916 0.56958 Alpha virt. eigenvalues -- 0.57023 0.57358 0.57414 0.57651 0.57729 Alpha virt. eigenvalues -- 0.57905 0.58239 0.58395 0.58487 0.58575 Alpha virt. eigenvalues -- 0.58710 0.58790 0.59077 0.59166 0.59362 Alpha virt. eigenvalues -- 0.59526 0.59599 0.59756 0.60062 0.60131 Alpha virt. eigenvalues -- 0.60355 0.60463 0.60743 0.61247 0.61322 Alpha virt. eigenvalues -- 0.61387 0.61674 0.61703 0.61988 0.62050 Alpha virt. eigenvalues -- 0.62311 0.62514 0.62686 0.63092 0.63337 Alpha virt. eigenvalues -- 0.63723 0.64023 0.64095 0.64400 0.64679 Alpha virt. eigenvalues -- 0.64810 0.65236 0.65379 0.65457 0.65828 Alpha virt. eigenvalues -- 0.66072 0.66303 0.66704 0.66924 0.67283 Alpha virt. eigenvalues -- 0.67328 0.67784 0.67829 0.68263 0.68428 Alpha virt. eigenvalues -- 0.68710 0.68879 0.69413 0.69474 0.69864 Alpha virt. eigenvalues -- 0.70292 0.70327 0.70496 0.70853 0.70988 Alpha virt. eigenvalues -- 0.71269 0.71492 0.71601 0.71806 0.72065 Alpha virt. eigenvalues -- 0.72304 0.72581 0.72765 0.72816 0.73063 Alpha virt. eigenvalues -- 0.73170 0.73272 0.73782 0.73846 0.74197 Alpha virt. eigenvalues -- 0.74402 0.74927 0.75036 0.75226 0.75678 Alpha virt. eigenvalues -- 0.75789 0.76090 0.76359 0.76461 0.76843 Alpha virt. eigenvalues -- 0.76877 0.77191 0.77295 0.77787 0.77900 Alpha virt. eigenvalues -- 0.78136 0.78599 0.78629 0.78877 0.79256 Alpha virt. eigenvalues -- 0.79337 0.79524 0.79723 0.80280 0.80843 Alpha virt. eigenvalues -- 0.80982 0.81062 0.81217 0.81647 0.81695 Alpha virt. eigenvalues -- 0.82202 0.82352 0.82762 0.82881 0.83117 Alpha virt. eigenvalues -- 0.83558 0.83621 0.84207 0.84329 0.84644 Alpha virt. eigenvalues -- 0.84868 0.85228 0.85323 0.85499 0.86047 Alpha virt. eigenvalues -- 0.86530 0.86774 0.86856 0.87146 0.87446 Alpha virt. eigenvalues -- 0.87621 0.88129 0.88195 0.88636 0.89030 Alpha virt. eigenvalues -- 0.89398 0.89612 0.89876 0.90123 0.90588 Alpha virt. eigenvalues -- 0.90610 0.90995 0.91288 0.91611 0.91821 Alpha virt. eigenvalues -- 0.91997 0.92407 0.92831 0.93059 0.93311 Alpha virt. eigenvalues -- 0.93412 0.93723 0.93762 0.94040 0.94285 Alpha virt. eigenvalues -- 0.94912 0.95231 0.95397 0.95502 0.96111 Alpha virt. eigenvalues -- 0.96334 0.96510 0.96951 0.97106 0.97469 Alpha virt. eigenvalues -- 0.97606 0.98261 0.98348 0.98460 0.98492 Alpha virt. eigenvalues -- 0.99098 0.99315 0.99771 0.99880 1.00021 Alpha virt. eigenvalues -- 1.00285 1.00745 1.00987 1.01422 1.01437 Alpha virt. eigenvalues -- 1.01716 1.02056 1.02362 1.02397 1.02659 Alpha virt. eigenvalues -- 1.03140 1.03609 1.03779 1.03976 1.04151 Alpha virt. eigenvalues -- 1.04186 1.04687 1.05268 1.05554 1.05845 Alpha virt. eigenvalues -- 1.06026 1.06265 1.06528 1.06898 1.07350 Alpha virt. eigenvalues -- 1.07500 1.07993 1.08254 1.08563 1.08779 Alpha virt. eigenvalues -- 1.09076 1.09120 1.09366 1.09602 1.09937 Alpha virt. eigenvalues -- 1.10136 1.10401 1.10945 1.11247 1.11287 Alpha virt. eigenvalues -- 1.11632 1.12008 1.12124 1.12218 1.12424 Alpha virt. eigenvalues -- 1.12671 1.12986 1.13320 1.13447 1.13800 Alpha virt. eigenvalues -- 1.14060 1.14316 1.14379 1.14523 1.14820 Alpha virt. eigenvalues -- 1.15147 1.15509 1.15530 1.16094 1.16411 Alpha virt. eigenvalues -- 1.16600 1.16701 1.17003 1.17127 1.17356 Alpha virt. eigenvalues -- 1.17551 1.17937 1.18136 1.18235 1.18315 Alpha virt. eigenvalues -- 1.18932 1.19088 1.19296 1.19475 1.19774 Alpha virt. eigenvalues -- 1.19855 1.20040 1.20304 1.20498 1.20634 Alpha virt. eigenvalues -- 1.20862 1.21258 1.21458 1.21722 1.21962 Alpha virt. eigenvalues -- 1.22119 1.22339 1.22541 1.22814 1.23005 Alpha virt. eigenvalues -- 1.23488 1.23830 1.24030 1.24230 1.24604 Alpha virt. eigenvalues -- 1.24690 1.24920 1.25343 1.25580 1.25891 Alpha virt. eigenvalues -- 1.26083 1.26156 1.26534 1.26663 1.27029 Alpha virt. eigenvalues -- 1.27141 1.27792 1.28124 1.28404 1.28764 Alpha virt. eigenvalues -- 1.28913 1.29144 1.29393 1.29458 1.29645 Alpha virt. eigenvalues -- 1.30104 1.30577 1.30769 1.31154 1.31300 Alpha virt. eigenvalues -- 1.31586 1.31876 1.32127 1.32525 1.32915 Alpha virt. eigenvalues -- 1.33283 1.33541 1.33718 1.34054 1.34131 Alpha virt. eigenvalues -- 1.34518 1.34941 1.35221 1.35555 1.35847 Alpha virt. eigenvalues -- 1.36043 1.36509 1.36695 1.36867 1.37356 Alpha virt. eigenvalues -- 1.37533 1.38015 1.38509 1.39060 1.39173 Alpha virt. eigenvalues -- 1.39526 1.39763 1.40392 1.40734 1.40938 Alpha virt. eigenvalues -- 1.41110 1.41356 1.41821 1.41831 1.42459 Alpha virt. eigenvalues -- 1.42714 1.42878 1.42960 1.43222 1.43511 Alpha virt. eigenvalues -- 1.43713 1.44303 1.44615 1.44723 1.44907 Alpha virt. eigenvalues -- 1.45220 1.45526 1.45802 1.46075 1.46412 Alpha virt. eigenvalues -- 1.46646 1.47103 1.47408 1.47908 1.48079 Alpha virt. eigenvalues -- 1.48516 1.48705 1.48970 1.49277 1.49439 Alpha virt. eigenvalues -- 1.49751 1.49775 1.50236 1.50636 1.51115 Alpha virt. eigenvalues -- 1.51549 1.51970 1.52401 1.52560 1.53026 Alpha virt. eigenvalues -- 1.53152 1.53467 1.53862 1.54010 1.54234 Alpha virt. eigenvalues -- 1.54666 1.55029 1.55364 1.55775 1.55824 Alpha virt. eigenvalues -- 1.56338 1.57171 1.57396 1.57778 1.58101 Alpha virt. eigenvalues -- 1.58343 1.59104 1.59342 1.59598 1.59753 Alpha virt. eigenvalues -- 1.60376 1.61792 1.62440 1.63041 1.63285 Alpha virt. eigenvalues -- 1.63938 1.64157 1.64783 1.65073 1.65382 Alpha virt. eigenvalues -- 1.65900 1.66527 1.66607 1.67645 1.67857 Alpha virt. eigenvalues -- 1.68098 1.68370 1.68719 1.68925 1.69467 Alpha virt. eigenvalues -- 1.70027 1.70631 1.71058 1.71764 1.72253 Alpha virt. eigenvalues -- 1.72812 1.73096 1.74031 1.74832 1.74968 Alpha virt. eigenvalues -- 1.75328 1.75582 1.75977 1.76180 1.76864 Alpha virt. eigenvalues -- 1.76897 1.77309 1.77545 1.77940 1.78128 Alpha virt. eigenvalues -- 1.78241 1.78888 1.79332 1.79719 1.80148 Alpha virt. eigenvalues -- 1.80772 1.80879 1.82101 1.82155 1.82314 Alpha virt. eigenvalues -- 1.82555 1.83328 1.83769 1.83894 1.84161 Alpha virt. eigenvalues -- 1.84657 1.85000 1.85321 1.85368 1.85893 Alpha virt. eigenvalues -- 1.85955 1.86496 1.86863 1.87015 1.87363 Alpha virt. eigenvalues -- 1.87574 1.87597 1.87886 1.88625 1.88822 Alpha virt. eigenvalues -- 1.89093 1.89364 1.89830 1.90286 1.90584 Alpha virt. eigenvalues -- 1.90986 1.91529 1.92042 1.92228 1.92779 Alpha virt. eigenvalues -- 1.93188 1.93616 1.94052 1.94132 1.94631 Alpha virt. eigenvalues -- 1.95395 1.95495 1.95913 1.96309 1.96730 Alpha virt. eigenvalues -- 1.98362 1.99741 2.01985 2.03209 2.03688 Alpha virt. eigenvalues -- 2.04505 2.04753 2.05063 2.05421 2.05781 Alpha virt. eigenvalues -- 2.05893 2.06317 2.06569 2.06810 2.07253 Alpha virt. eigenvalues -- 2.07475 2.08346 2.08467 2.09549 2.09880 Alpha virt. eigenvalues -- 2.10505 2.11143 2.11650 2.11844 2.12019 Alpha virt. eigenvalues -- 2.12659 2.12890 2.13085 2.13343 2.13982 Alpha virt. eigenvalues -- 2.14625 2.15236 2.15360 2.15500 2.16042 Alpha virt. eigenvalues -- 2.16268 2.16530 2.16542 2.16878 2.17256 Alpha virt. eigenvalues -- 2.17556 2.17819 2.18072 2.18451 2.18648 Alpha virt. eigenvalues -- 2.19122 2.19692 2.19790 2.20206 2.20479 Alpha virt. eigenvalues -- 2.20616 2.20935 2.21310 2.21523 2.21915 Alpha virt. eigenvalues -- 2.21993 2.22421 2.22709 2.22902 2.23547 Alpha virt. eigenvalues -- 2.23974 2.24143 2.24990 2.25192 2.25986 Alpha virt. eigenvalues -- 2.26159 2.26364 2.26605 2.26927 2.27367 Alpha virt. eigenvalues -- 2.27523 2.27660 2.28057 2.28148 2.28459 Alpha virt. eigenvalues -- 2.28780 2.28941 2.29079 2.29533 2.29676 Alpha virt. eigenvalues -- 2.29920 2.30337 2.30609 2.30692 2.30927 Alpha virt. eigenvalues -- 2.31227 2.31587 2.31775 2.32231 2.32870 Alpha virt. eigenvalues -- 2.33351 2.33844 2.34547 2.34737 2.35023 Alpha virt. eigenvalues -- 2.35510 2.35799 2.36462 2.36915 2.37689 Alpha virt. eigenvalues -- 2.37979 2.39114 2.39322 2.40019 2.40071 Alpha virt. eigenvalues -- 2.41320 2.41625 2.41964 2.42487 2.43082 Alpha virt. eigenvalues -- 2.43689 2.43916 2.44096 2.44742 2.45449 Alpha virt. eigenvalues -- 2.46380 2.47478 2.48027 2.48996 2.49180 Alpha virt. eigenvalues -- 2.49523 2.50543 2.51216 2.52464 2.52543 Alpha virt. eigenvalues -- 2.52964 2.53548 2.53854 2.54155 2.54376 Alpha virt. eigenvalues -- 2.54959 2.55060 2.55210 2.55728 2.55992 Alpha virt. eigenvalues -- 2.56278 2.56535 2.57012 2.57538 2.57596 Alpha virt. eigenvalues -- 2.57953 2.58131 2.58478 2.58805 2.59200 Alpha virt. eigenvalues -- 2.59873 2.60238 2.60756 2.60948 2.61233 Alpha virt. eigenvalues -- 2.61311 2.62020 2.62399 2.62548 2.63076 Alpha virt. eigenvalues -- 2.63190 2.63546 2.64136 2.64257 2.64869 Alpha virt. eigenvalues -- 2.65014 2.65059 2.65683 2.65805 2.66252 Alpha virt. eigenvalues -- 2.66535 2.67156 2.67440 2.67905 2.68290 Alpha virt. eigenvalues -- 2.68513 2.69184 2.69254 2.70102 2.70327 Alpha virt. eigenvalues -- 2.71560 2.71648 2.72036 2.73869 2.74112 Alpha virt. eigenvalues -- 2.74294 2.75174 2.75394 2.76280 2.77116 Alpha virt. eigenvalues -- 2.77568 2.77677 2.77954 2.78759 2.78957 Alpha virt. eigenvalues -- 2.79306 2.79417 2.79818 2.80202 2.80714 Alpha virt. eigenvalues -- 2.80933 2.81112 2.81711 2.82717 2.83520 Alpha virt. eigenvalues -- 2.83709 2.84204 2.84754 2.85298 2.86132 Alpha virt. eigenvalues -- 2.86318 2.87046 2.87622 2.87813 2.89067 Alpha virt. eigenvalues -- 2.90035 2.90552 2.90928 2.91975 2.92301 Alpha virt. eigenvalues -- 2.93251 2.93529 2.93693 2.94122 2.95372 Alpha virt. eigenvalues -- 2.96084 2.96692 2.97386 2.97519 2.98197 Alpha virt. eigenvalues -- 2.98531 2.98597 2.99440 2.99788 3.00094 Alpha virt. eigenvalues -- 3.00362 3.01111 3.02151 3.02438 3.02795 Alpha virt. eigenvalues -- 3.03588 3.04220 3.05046 3.05301 3.05612 Alpha virt. eigenvalues -- 3.06478 3.06992 3.07524 3.08037 3.08547 Alpha virt. eigenvalues -- 3.08866 3.08897 3.09341 3.09616 3.10014 Alpha virt. eigenvalues -- 3.10249 3.10874 3.11483 3.11681 3.12256 Alpha virt. eigenvalues -- 3.12691 3.12850 3.12962 3.13767 3.13912 Alpha virt. eigenvalues -- 3.14387 3.15492 3.15802 3.16170 3.16319 Alpha virt. eigenvalues -- 3.16452 3.16917 3.16983 3.17388 3.17747 Alpha virt. eigenvalues -- 3.17953 3.18189 3.18461 3.18537 3.18722 Alpha virt. eigenvalues -- 3.19092 3.19812 3.20001 3.20359 3.20991 Alpha virt. eigenvalues -- 3.21138 3.21257 3.21529 3.21890 3.22117 Alpha virt. eigenvalues -- 3.22525 3.22804 3.23141 3.23598 3.23689 Alpha virt. eigenvalues -- 3.23711 3.24296 3.24493 3.24622 3.25179 Alpha virt. eigenvalues -- 3.25614 3.25947 3.26067 3.26246 3.26525 Alpha virt. eigenvalues -- 3.26992 3.27090 3.27319 3.27532 3.28641 Alpha virt. eigenvalues -- 3.28886 3.29474 3.29881 3.30691 3.30787 Alpha virt. eigenvalues -- 3.31268 3.31976 3.32390 3.32651 3.32762 Alpha virt. eigenvalues -- 3.32887 3.33751 3.34494 3.35234 3.35719 Alpha virt. eigenvalues -- 3.36257 3.36667 3.37376 3.37706 3.38017 Alpha virt. eigenvalues -- 3.38149 3.38747 3.38939 3.39230 3.39346 Alpha virt. eigenvalues -- 3.39593 3.39878 3.40297 3.40550 3.41070 Alpha virt. eigenvalues -- 3.41165 3.41523 3.41556 3.41868 3.42340 Alpha virt. eigenvalues -- 3.42593 3.42769 3.43100 3.43328 3.43641 Alpha virt. eigenvalues -- 3.43688 3.43863 3.44310 3.44531 3.44706 Alpha virt. eigenvalues -- 3.44832 3.44925 3.45245 3.45376 3.45660 Alpha virt. eigenvalues -- 3.46068 3.46145 3.46548 3.46766 3.46875 Alpha virt. eigenvalues -- 3.47166 3.47513 3.47633 3.47843 3.48066 Alpha virt. eigenvalues -- 3.48672 3.48808 3.48845 3.49261 3.49473 Alpha virt. eigenvalues -- 3.49702 3.49933 3.50467 3.50823 3.50960 Alpha virt. eigenvalues -- 3.51036 3.51335 3.51444 3.51757 3.51930 Alpha virt. eigenvalues -- 3.52563 3.52831 3.52885 3.53207 3.53296 Alpha virt. eigenvalues -- 3.53572 3.54325 3.54420 3.54770 3.54959 Alpha virt. eigenvalues -- 3.55183 3.55495 3.55609 3.55918 3.56285 Alpha virt. eigenvalues -- 3.56397 3.56968 3.57205 3.57504 3.57655 Alpha virt. eigenvalues -- 3.57829 3.58080 3.58511 3.58989 3.59165 Alpha virt. eigenvalues -- 3.59487 3.59775 3.60059 3.60196 3.60543 Alpha virt. eigenvalues -- 3.60889 3.61468 3.61737 3.61924 3.62193 Alpha virt. eigenvalues -- 3.62293 3.62389 3.62446 3.63133 3.63534 Alpha virt. eigenvalues -- 3.63880 3.64230 3.64273 3.64505 3.64827 Alpha virt. eigenvalues -- 3.64908 3.65349 3.65608 3.65780 3.66063 Alpha virt. eigenvalues -- 3.66412 3.66550 3.66805 3.67381 3.67486 Alpha virt. eigenvalues -- 3.67815 3.68067 3.68527 3.68696 3.69011 Alpha virt. eigenvalues -- 3.69401 3.69686 3.70132 3.70273 3.70350 Alpha virt. eigenvalues -- 3.70583 3.71032 3.71221 3.71550 3.71917 Alpha virt. eigenvalues -- 3.72061 3.72358 3.72551 3.73088 3.73418 Alpha virt. eigenvalues -- 3.73728 3.74293 3.74836 3.75752 3.76313 Alpha virt. eigenvalues -- 3.76934 3.77096 3.77978 3.78591 3.78930 Alpha virt. eigenvalues -- 3.79081 3.79673 3.80255 3.80713 3.81319 Alpha virt. eigenvalues -- 3.82044 3.82531 3.82619 3.83208 3.83673 Alpha virt. eigenvalues -- 3.83756 3.84026 3.84596 3.85204 3.85392 Alpha virt. eigenvalues -- 3.85880 3.86601 3.86612 3.87293 3.87692 Alpha virt. eigenvalues -- 3.87977 3.88275 3.88944 3.89234 3.89957 Alpha virt. eigenvalues -- 3.90281 3.90962 3.91563 3.91760 3.92064 Alpha virt. eigenvalues -- 3.92996 3.94446 3.96537 3.97318 3.98194 Alpha virt. eigenvalues -- 3.98604 4.00256 4.00916 4.01433 4.01866 Alpha virt. eigenvalues -- 4.02276 4.02440 4.03332 4.03605 4.04061 Alpha virt. eigenvalues -- 4.04574 4.05002 4.05188 4.05775 4.06703 Alpha virt. eigenvalues -- 4.07517 4.07812 4.08340 4.09448 4.12073 Alpha virt. eigenvalues -- 4.12272 4.12427 4.12483 4.12563 4.12700 Alpha virt. eigenvalues -- 4.12835 4.12998 4.13190 4.13487 4.13982 Alpha virt. eigenvalues -- 4.14156 4.14627 4.14748 4.15219 4.15245 Alpha virt. eigenvalues -- 4.15728 4.15818 4.16185 4.16611 4.16977 Alpha virt. eigenvalues -- 4.17303 4.17790 4.18251 4.18355 4.18863 Alpha virt. eigenvalues -- 4.19431 4.19772 4.20122 4.20487 4.20839 Alpha virt. eigenvalues -- 4.21673 4.23063 4.23448 4.23744 4.24556 Alpha virt. eigenvalues -- 4.24995 4.25228 4.25617 4.26138 4.26714 Alpha virt. eigenvalues -- 4.27591 4.28494 4.29761 4.30343 4.33166 Alpha virt. eigenvalues -- 4.33891 4.35336 4.35885 4.36839 4.37902 Alpha virt. eigenvalues -- 4.38179 4.38424 4.39273 4.39714 4.40000 Alpha virt. eigenvalues -- 4.40389 4.40572 4.40853 4.41025 4.41629 Alpha virt. eigenvalues -- 4.42190 4.43098 4.43162 4.47445 4.47836 Alpha virt. eigenvalues -- 4.49109 4.50610 4.52442 4.53046 4.53124 Alpha virt. eigenvalues -- 4.53532 4.57899 4.58107 4.59582 4.60491 Alpha virt. eigenvalues -- 4.72695 4.72757 4.73296 4.73348 4.78016 Alpha virt. eigenvalues -- 4.79761 4.79897 4.80812 4.81379 4.82401 Alpha virt. eigenvalues -- 5.06317 5.15138 5.16167 5.17238 5.17367 Alpha virt. eigenvalues -- 5.98647 6.26279 6.28426 6.39958 6.44668 Alpha virt. eigenvalues -- 6.47459 6.53398 6.80346 6.87937 23.49106 Alpha virt. eigenvalues -- 23.51121 23.52001 23.54076 23.70502 23.70664 Alpha virt. eigenvalues -- 23.70924 23.71085 23.71615 23.72134 23.72664 Alpha virt. eigenvalues -- 23.73722 23.84389 23.85388 23.85667 23.85875 Alpha virt. eigenvalues -- 23.86151 23.86223 23.86335 23.86705 23.87055 Alpha virt. eigenvalues -- 23.87377 23.87587 23.88188 23.88923 23.89068 Alpha virt. eigenvalues -- 23.89102 23.89948 23.91099 23.91616 23.91921 Alpha virt. eigenvalues -- 23.92230 23.92369 23.92629 23.93625 23.93933 Alpha virt. eigenvalues -- 23.95659 23.96291 23.97037 23.97330 23.99412 Alpha virt. eigenvalues -- 23.99884 24.01484 24.01695 24.03764 24.04376 Alpha virt. eigenvalues -- 24.05136 24.05769 44.00154 47.86784 47.91661 Alpha virt. eigenvalues -- 223.74516 223.75757 223.98496 242.40089 242.41639 Alpha virt. eigenvalues -- 242.53763 242.55876 242.59391 242.65080 843.09197 Alpha virt. eigenvalues -- 900.67853 900.73804 Condensed to atoms (all electrons): Mulliken charges: 1 1 As 0.329022 2 As 0.285043 3 Ge 0.345236 4 C -0.520790 5 C 0.188765 6 C -0.062377 7 H 0.045180 8 C -0.098984 9 H 0.047350 10 C -0.062633 11 H 0.043593 12 C 0.145720 13 C -0.164373 14 H 0.102136 15 C -0.220950 16 H 0.075898 17 H 0.092439 18 H 0.083935 19 C -0.232642 20 H 0.108270 21 H 0.091055 22 H 0.072168 23 C -0.152114 24 H 0.086870 25 C -0.241367 26 H 0.082860 27 H 0.086462 28 H 0.080807 29 C -0.209164 30 H 0.097786 31 H 0.081450 32 H 0.078304 33 C -0.710938 34 C 0.250268 35 C -0.048175 36 H 0.053756 37 C -0.088442 38 H 0.054044 39 C -0.053632 40 H 0.047384 41 C 0.209357 42 C -0.159274 43 H 0.094083 44 C -0.216107 45 H 0.071297 46 H 0.079167 47 H 0.118733 48 C -0.224380 49 H 0.109192 50 H 0.084364 51 H 0.074047 52 C -0.148318 53 H 0.102101 54 C -0.236670 55 H 0.077484 56 H 0.085105 57 H 0.113216 58 C -0.222047 59 H 0.110562 60 H 0.079618 61 H 0.074771 62 C -0.547963 63 C 0.184714 64 C -0.062935 65 H 0.045713 66 C -0.086660 67 H 0.047182 68 C -0.052087 69 H 0.048658 70 C 0.141933 71 C -0.156694 72 H 0.099898 73 C -0.219592 74 H 0.076511 75 H 0.088223 76 H 0.083816 77 C -0.231168 78 H 0.105861 79 H 0.087695 80 H 0.072180 81 C -0.121213 82 H 0.097328 83 C -0.651945 84 C 0.228305 85 C -0.055255 86 H 0.052550 87 C -0.080637 88 H 0.052504 89 C -0.058642 90 H 0.047600 91 C 0.197548 92 C -0.157013 93 H 0.092397 94 C -0.221057 95 H 0.070883 96 H 0.075969 97 H 0.116810 98 C -0.223649 99 H 0.111900 100 H 0.083278 101 H 0.072951 102 C -0.131540 103 H 0.099273 104 C -0.234207 105 H 0.076590 106 H 0.084457 107 H 0.113061 108 C -0.216899 109 H 0.090768 110 H 0.079578 111 H 0.076669 112 C -0.245057 113 H 0.076920 114 H 0.113487 115 H 0.073368 116 C -0.224167 117 H 0.087444 118 H 0.081709 119 H 0.077126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 As 0.329022 2 As 0.285043 3 Ge 0.345236 4 C -0.520790 5 C 0.188765 6 C -0.017197 8 C -0.051633 10 C -0.019040 12 C 0.145720 13 C -0.062236 15 C 0.031322 19 C 0.038851 23 C -0.065244 25 C 0.008763 29 C 0.048376 33 C -0.710938 34 C 0.250268 35 C 0.005581 37 C -0.034398 39 C -0.006248 41 C 0.209357 42 C -0.065191 44 C 0.053090 48 C 0.043223 52 C -0.046217 54 C 0.039135 58 C 0.042904 62 C -0.547963 63 C 0.184714 64 C -0.017222 66 C -0.039478 68 C -0.003430 70 C 0.141933 71 C -0.056796 73 C 0.028957 77 C 0.034569 81 C -0.023884 83 C -0.651945 84 C 0.228305 85 C -0.002704 87 C -0.028134 89 C -0.011042 91 C 0.197548 92 C -0.064615 94 C 0.042605 98 C 0.044479 102 C -0.032267 104 C 0.039901 108 C 0.030115 112 C 0.018718 116 C 0.022112 Electronic spatial extent (au): = 30659.7533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2829 Y= -0.2959 Z= -0.9878 Tot= 1.0693 Quadrupole moment (field-independent basis, Debye-Ang): XX= -349.9248 YY= -335.6287 ZZ= -350.5916 XY= 4.0258 XZ= -0.2540 YZ= 0.2707 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5431 YY= 9.7530 ZZ= -5.2099 XY= 4.0258 XZ= -0.2540 YZ= 0.2707 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.5686 YYY= -8.1598 ZZZ= 35.0335 XYY= -2.0549 XXY= -1.2145 XXZ= -14.8443 XZZ= -3.4032 YZZ= -1.4534 YYZ= -14.3850 XYZ= 14.8766 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22591.0252 YYYY= -11755.2006 ZZZZ= -7350.0146 XXXY= -225.5073 XXXZ= -31.8125 YYYX= 101.4434 YYYZ= 4.9932 ZZZX= -0.3313 ZZZY= 1.5591 XXYY= -5907.9420 XXZZ= -5119.1805 YYZZ= -3167.7109 XXYZ= 8.9373 YYXZ= 3.9192 ZZXY= 25.5517 N-N= 1.128581861982D+04 E-N=-4.257990822644D+04 KE= 8.403789163801D+03 Leave Link 601 at Wed Mar 8 20:17:44 2017, MaxMem= 2147483648 cpu: 8.1 (Enter /share/apps/Gaussian/g09/l9999.exe) 1\1\GINC-COMPUTE-0-0\SP\RB97D TD-FC\6-311G(2d,p)/Auto\C48H68As2Ge1\B02 46000\08-Mar-2017\0\\#p td scrf=(iefpcm,solvent=toluene) b97d/6-311g(2 d,p)/auto geom=checkpoint guess=read\\dipp2as2gefreq\\0,1\As,0,13.9198 238275,8.8088627275,11.1853251781\As,0,16.7771487812,10.9121262307,10. 621849589\Ge,0,15.2164752085,10.4825268761,12.5589413477\C,0,12.964225 731,7.5314048105,12.4062279681\C,0,13.6377299125,6.8734200456,13.46674 98046\C,0,12.9366273199,5.9271827632,14.2321351326\H,0,13.4419020475,5 .4425211684,15.0652762144\C,0,11.6167764535,5.5976935222,13.945672903\ H,0,11.0896085126,4.8625071266,14.5521104706\C,0,10.9775202354,6.20379 74974,12.8655771084\H,0,9.9526727669,5.9252341416,12.6331188921\C,0,11 .6267039221,7.1662358738,12.0809314455\C,0,15.0874297633,7.1515050212, 13.863143075\H,0,15.5699683387,7.7242811811,13.0652765764\C,0,15.91942 66046,5.8638018404,14.0286613308\H,0,15.5857341039,5.2772088136,14.894 8520213\H,0,16.9718459501,6.1322291645,14.182116154\H,0,15.8471227282, 5.2295264773,13.136849467\C,0,15.1526473136,7.9936187202,15.1534420356 \H,0,14.6090395176,8.9389934477,15.0394763229\H,0,16.1966520605,8.2227 42577,15.4047456378\H,0,14.7044793788,7.4383440224,15.9894000433\C,0,1 0.8973911251,7.7359273198,10.8604184275\H,0,11.2254185712,8.7711515955 ,10.7163623004\C,0,9.3628128226,7.7791433128,10.981625429\H,0,8.926596 4854,6.7712112147,10.9610155667\H,0,8.9495594681,8.333651235,10.129053 6917\H,0,9.0388460203,8.2746751891,11.9050765654\C,0,11.2912997693,6.9 317129108,9.6007827345\H,0,12.3763428952,6.945224422,9.4441609317\H,0, 10.8058520561,7.3539660946,8.7095097716\H,0,10.9683258698,5.8870934196 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487,12.1634259691,8.1963147585\H,0,13.5906945059,12.8894177358,7.77981 60918\H,0,14.9093030083,11.77766459,7.367650764\H,0,14.9649085734,12.6 918632417,8.8910686118\C,0,12.5961430548,10.2931624268,7.9381868554\H, 0,12.1565696373,9.4102974748,8.4178386109\H,0,13.1097234405,9.97190788 9,7.0213012298\H,0,11.7846662801,10.9802035736,7.6602130189\C,0,17.703 4147501,12.6716682474,10.8564600767\C,0,17.0188961626,13.8557174448,11 .2308562587\C,0,17.7468514075,15.0494541948,11.3480405597\H,0,17.23026 80554,15.9548600961,11.6615990075\C,0,19.1098521385,15.1002130673,11.0 642877406\H,0,19.6574599035,16.0360045997,11.1666812207\C,0,19.7586700 944,13.9499464324,10.623664789\H,0,20.8157505624,13.990711597,10.36469 30532\C,0,19.0771980508,12.7302490781,10.5036896694\C,0,15.5204981319, 13.9099055716,11.5257564389\H,0,15.0658892546,12.9641786694,11.2142681 293\C,0,14.8082833701,15.0155540843,10.7207241097\H,0,15.1400619717,16 .0146344505,11.0328934773\H,0,13.7255623706,14.947566969,10.8847178117 \H,0,15.0057926664,14.9096534295,9.6466622057\C,0,15.2447512917,14.086 2191426,13.0324592491\H,0,15.7016511289,13.2807870888,13.6194297706\H, 0,14.1627252418,14.0766951728,13.2212491292\H,0,15.6546915568,15.04319 12943,13.3848904549\C,0,19.8616614922,11.5407162524,9.9448359888\H,0,1 9.1977093558,10.6721216109,9.9037535364\C,0,17.792302504,9.7209138622, 11.9377016397\C,0,18.3539048423,10.1517335805,13.1798199019\C,0,19.136 5556196,9.245832855,13.9162822081\H,0,19.5791573731,9.5813381417,14.85 2419442\C,0,19.3469814857,7.9420743202,13.4859044281\H,0,19.9625442825 ,7.2618926357,14.0728630457\C,0,18.7445037839,7.5045314175,12.30678414 07\H,0,18.89040194,6.4774929277,11.979282516\C,0,17.9575091346,8.36202 38221,11.5317328256\C,0,18.1463441831,11.5290007383,13.8112661616\H,0, 17.474970353,12.1055190134,13.1747475326\C,0,19.4589547148,12.32787019 83,13.9316051051\H,0,20.1860153191,11.7859506419,14.5522855689\H,0,19. 2571443136,13.296783015,14.4072930198\H,0,19.9035014881,12.5163898428, 12.9523506515\C,0,17.4862053658,11.4181906625,15.2031150054\H,0,16.541 6132303,10.8644438368,15.1529976846\H,0,17.2808632804,12.4247969748,15 .5922716999\H,0,18.14816256,10.9089437638,15.9163925675\C,0,17.3683685 25,7.8069492597,10.2362519155\H,0,16.5971402586,8.4994736526,9.8849725 543\C,0,16.6795162079,6.4414041513,10.4133771125\H,0,17.3972129685,5.6 510789104,10.6705242053\H,0,16.1893069863,6.1568061345,9.4732141493\H, 0,15.9169742314,6.4805291029,11.1992180059\C,0,18.4565741537,7.7413445 853,9.1458558389\H,0,18.8808251163,8.7357668376,8.9593936802\H,0,18.03 31000468,7.3622163065,8.2054501227\H,0,19.270338533,7.0712177142,9.455 9708819\C,0,21.0581795077,11.1392299634,10.8268086274\H,0,21.603920046 8,10.3089538183,10.3578681456\H,0,20.7220898324,10.8140072512,11.81698 8259\H,0,21.7570082486,11.9777919549,10.9527278892\C,0,20.3115429543,1 1.8271171089,8.4974725645\H,0,19.4495040264,12.0681094202,7.8619664209 \H,0,20.8223514625,10.9484322848,8.079322146\H,0,21.0077785273,12.6758 535212,8.4642379064\\Version=ES64L-G09RevD.01\State=1-A\HF=-8421.26410 75\RMSD=2.272e-09\PG=C01 [X(C48H68As2Ge1)]\\@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 11 hours 55 minutes 47.0 seconds. File lengths (MBytes): RWF= 4296 Int= 0 D2E= 0 Chk= 827 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 8 20:19:55 2017.