Entering Gaussian System, Link 0=/share/apps/Gaussian/g09/g09 Initial command: /share/apps/Gaussian/g09/l1.exe "/state/partition1/Gau-10242.inp" -scrdir="/state/partition1/" Entering Link 1 = /share/apps/Gaussian/g09/l1.exe PID= 10243. 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-Jul-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB %oldchk=dipp2as2sn.chk %chk=dipp2as2snnmr.chk Copying data from "dipp2as2sn.chk" to current chk file "dipp2as2snnmr.chk". ------------------------------------------- #p nmr b97d/gen pseudo=read geom=checkpoint ------------------------------------------- 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,74=-42/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; Leave Link 1 at Sat Jul 8 12:08:01 2017, MaxMem= 2147483648 cpu: 10.1 (Enter /share/apps/Gaussian/g09/l101.exe) ---------- dipp2as2sn ---------- Structure from the checkpoint file: "dipp2as2snnmr.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Sn,0,11.5238357403,4.5176675534,3.4124508389 As,0,9.898618164,4.0921668496,5.5474228869 As,0,12.9012679175,6.2499812866,4.9879334388 C,0,8.950687666,2.3293198356,5.3879710041 C,0,9.6472121956,1.1364225469,5.0648300258 C,0,8.9423512348,-0.078060389,5.0420878243 H,0,9.4678217683,-0.9901123931,4.7655294537 C,0,7.5920702482,-0.1382675183,5.368462929 H,0,7.0619244625,-1.0892772444,5.3425108711 C,0,6.927056023,1.0257775013,5.7499007633 H,0,5.878533353,0.9682356225,6.0319132862 C,0,7.5817090662,2.2641317383,5.7745409222 C,0,11.1320956902,1.085623656,4.7050664067 H,0,11.5951688555,2.03807536,4.9815016908 C,0,11.9023132207,0.0021722419,5.4858300808 H,0,11.757782175,0.1198734957,6.5668180765 H,0,12.9735717076,0.0900543469,5.2653403106 H,0,11.577049859,-1.0077197552,5.2034891667 C,0,11.323935679,0.8852576172,3.1877130133 H,0,10.9270197459,-0.093251049,2.8832094865 H,0,12.3909535688,0.9258889839,2.9284991965 H,0,10.7986145379,1.6567866706,2.6112067112 C,0,6.8259120867,3.4859362007,6.3034717986 H,0,7.2032839355,4.3766875405,5.7892622633 C,0,5.3030997482,3.4638097251,6.0750442656 H,0,5.0478957024,3.2800408351,5.0240842657 H,0,4.8824575104,4.4348817648,6.3668555624 H,0,4.8124514244,2.6955489952,6.687842973 C,0,7.1184961209,3.6452354483,7.8126815055 H,0,6.7341069926,2.7730234314,8.3595064836 H,0,6.6284925396,4.5466128005,8.2071001482 H,0,8.1960993674,3.7243279745,7.998969591 C,0,8.9233288204,5.3306212299,4.2435011166 C,0,8.3132562844,4.9326497514,3.0119243204 C,0,7.6474611834,5.8984715667,2.2374615433 H,0,7.1639919942,5.5851053396,1.3141391602 C,0,7.6032542603,7.2331211115,2.6172445708 H,0,7.0830760133,7.9640638158,1.9998383689 C,0,8.2441768632,7.6336127044,3.7898293729 H,0,8.2205931397,8.6816946733,4.0772907307 C,0,8.9077058303,6.71455866,4.6087323517 C,0,8.3244992297,3.5078540447,2.4625414926 H,0,8.9763875237,2.8985911786,3.0918398675 C,0,6.9170931632,2.8821974633,2.5115938581 H,0,6.5203529333,2.8844038701,3.5291101712 H,0,6.9550299966,1.842151816,2.1615046672 H,0,6.2291963416,3.4433015381,1.8636716652 C,0,8.8688620064,3.4368971844,1.0195998304 H,0,8.1983560048,3.9456841912,0.3147003751 H,0,8.9487415991,2.3864101587,0.7088358049 H,0,9.8614568781,3.8988908977,0.9426039199 C,0,9.5144724546,7.2216140025,5.9155336845 H,0,10.2916411337,6.517475216,6.2278596917 C,0,10.1998178583,8.5942426589,5.8021848648 H,0,10.9333448258,8.6072144428,4.9878555569 H,0,10.7258232652,8.8128605823,6.7403714679 H,0,9.4773111294,9.4032917307,5.6294624684 C,0,8.4324127725,7.2293906963,7.0144873723 H,0,7.620407915,7.9193480462,6.7448981664 H,0,8.8623240604,7.5546717629,7.9721697094 H,0,8.0089080667,6.2270343984,7.1469329806 C,0,13.9343562662,7.5651451758,3.8767864622 C,0,13.3316701491,8.2648678702,2.7998713232 C,0,14.0844457654,9.2275752499,2.1078921994 H,0,13.6341697712,9.7444892782,1.2626151208 C,0,15.3877467526,9.5347358458,2.4826588899 H,0,15.9565498175,10.2825886592,1.9319087045 C,0,15.9534836001,8.8925451767,3.5827885852 H,0,16.962606382,9.1572824885,3.8890896954 C,0,15.2493085934,7.9144823639,4.2970889494 C,0,11.9034990936,8.0176979309,2.3139551992 H,0,11.3713661951,7.427998333,3.0670056867 C,0,11.0919768624,9.3180009465,2.1487310793 H,0,11.1017878389,9.9069752233,3.0740919154 H,0,10.0518229632,9.0669122339,1.9059038981 H,0,11.490561068,9.9432421334,1.3390478169 C,0,11.9019871032,7.2184735855,0.9946469096 H,0,12.3727553998,7.808190446,0.1956711191 H,0,10.8726060388,6.9800238368,0.6931773868 H,0,12.4595213742,6.278840914,1.0938240397 C,0,15.8851857016,7.3230401215,5.557909075 H,0,15.5343844639,6.2914895945,5.6721601713 C,0,17.4239008921,7.2609407491,5.5484691561 H,0,17.8093353176,6.7587398002,4.6525639353 H,0,17.7657665393,6.7030590318,6.4299231269 H,0,17.8703655911,8.2631704122,5.6003089048 C,0,15.4092603626,8.1287419053,6.7879624574 H,0,15.7625165721,9.1664756918,6.7115014847 H,0,15.8105488985,7.6920464438,7.713387889 H,0,14.3147995356,8.138641788,6.8530589122 C,0,13.9717452864,4.5106403547,4.8698971043 C,0,14.7395004436,4.0777063168,3.7427468245 C,0,15.4516058962,2.8686809405,3.8265994705 H,0,16.0536292607,2.5568339497,2.9752604834 C,0,15.3950894119,2.0666540906,4.9584308226 H,0,15.9539627054,1.132837861,4.9996858923 C,0,14.6037256972,2.4595631288,6.0380032902 H,0,14.5496436084,1.8225904451,6.9172173229 C,0,13.8864864484,3.6598669828,6.017852387 C,0,14.8527844127,4.845729298,2.4277226378 H,0,14.1569039682,5.6866331612,2.4561441924 C,0,16.2693079137,5.4231967768,2.2416289671 H,0,16.5423007715,6.0732601541,3.0756908849 H,0,16.3164176237,6.0143860435,1.317522012 H,0,17.0051069382,4.6097285996,2.1730189762 C,0,14.4865659459,3.9775828336,1.2047537745 H,0,15.2140008726,3.1685900874,1.0574531992 H,0,14.4879342685,4.5997416153,0.2995499299 H,0,13.4916792373,3.5277215216,1.31619694 C,0,13.1086024829,4.0548793738,7.2716136036 H,0,12.3297631013,4.7664604711,6.981025313 C,0,12.3850804427,2.8847562449,7.9600575045 H,0,11.7533931484,2.335412989,7.2525670299 H,0,11.7429029855,3.2780664999,8.7585492978 H,0,13.0886199361,2.1761307264,8.4175293807 C,0,14.0515231343,4.7804734512,8.2529473721 H,0,14.860459194,4.1081242559,8.5717507928 H,0,13.4980586206,5.1067296396,9.1445849118 H,0,14.4975494796,5.6627325516,7.7793331978 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= 118 75 75 12 12 12 1 12 1 12 AtmWgt= 117.9018000 74.9215955 74.9215955 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 0 3 3 0 0 0 1 0 1 0 AtZEff=************ -25.0800000 -25.0800000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 31.4000000 31.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 1.4394700 1.4394700 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 50.0000000 33.0000000 33.0000000 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 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 91 92 93 94 95 96 97 98 99 100 IAtWgt= 12 12 12 1 12 1 12 1 12 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 0 1 0 1 0 1 0 0 AtZEff= -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -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 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 101 102 103 104 105 106 107 108 109 110 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 1 1 0 1 1 1 0 AtZEff= -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -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 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 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 Sat Jul 8 12:08:02 2017, MaxMem= 2147483648 cpu: 3.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.10D-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 50 0 -0.000162 0.000363 -1.099815 2 33 0 -1.865393 -0.129829 0.871086 3 33 0 1.865254 0.129729 0.870936 4 6 0 -3.566651 -0.955449 0.196031 5 6 0 -3.563537 -2.163523 -0.547687 6 6 0 -4.790380 -2.731782 -0.927496 7 1 0 -4.790172 -3.642439 -1.523438 8 6 0 -6.000861 -2.157753 -0.555165 9 1 0 -6.942146 -2.611865 -0.861616 10 6 0 -6.000027 -1.007400 0.231873 11 1 0 -6.949307 -0.579045 0.544314 12 6 0 -4.803204 -0.394114 0.624549 13 6 0 -2.293572 -2.886311 -0.996747 14 1 0 -1.440128 -2.473376 -0.449815 15 6 0 -2.312594 -4.392759 -0.669719 16 1 0 -2.511238 -4.560619 0.395945 17 1 0 -1.336161 -4.828702 -0.915620 18 1 0 -3.079317 -4.922728 -1.249946 19 6 0 -2.042447 -2.672362 -2.503556 20 1 0 -2.850230 -3.132408 -3.089719 21 1 0 -1.089372 -3.131012 -2.801312 22 1 0 -2.006773 -1.605607 -2.757209 23 6 0 -4.867473 0.804114 1.575298 24 1 0 -4.017156 1.461477 1.362943 25 6 0 -6.132171 1.673705 1.448904 26 1 0 -6.308610 1.994445 0.414780 27 1 0 -6.015140 2.569760 2.072173 28 1 0 -7.026356 1.142326 1.801825 29 6 0 -4.731122 0.301032 3.030294 30 1 0 -5.581818 -0.348213 3.279940 31 1 0 -4.722164 1.147507 3.731400 32 1 0 -3.806101 -0.272252 3.163972 33 6 0 -1.870801 1.771463 0.115952 34 6 0 -2.435132 2.170617 -1.136868 35 6 0 -2.390600 3.526877 -1.503561 36 1 0 -2.843516 3.828328 -2.446141 37 6 0 -1.777390 4.479102 -0.700615 38 1 0 -1.753402 5.524032 -1.006553 39 6 0 -1.178197 4.083827 0.495568 40 1 0 -0.685896 4.829000 1.115264 41 6 0 -1.205837 2.751595 0.919746 42 6 0 -3.101579 1.218289 -2.127278 43 1 0 -2.952437 0.194571 -1.778087 44 6 0 -4.620810 1.465877 -2.199935 45 1 0 -5.084207 1.362306 -1.216429 46 1 0 -5.088785 0.738882 -2.876820 47 1 0 -4.823115 2.476913 -2.580360 48 6 0 -2.495338 1.321723 -3.543336 49 1 0 -2.703098 2.300192 -3.995841 50 1 0 -2.938503 0.551789 -4.189312 51 1 0 -1.407577 1.176623 -3.525126 52 6 0 -0.596793 2.416304 2.279763 53 1 0 -0.351211 1.350045 2.291229 54 6 0 0.713904 3.161601 2.585154 55 1 0 1.442818 3.033240 1.776717 56 1 0 1.151104 2.758385 3.507620 57 1 0 0.551411 4.237294 2.736447 58 6 0 -1.644834 2.658721 3.384958 59 1 0 -1.932660 3.719164 3.411211 60 1 0 -1.235184 2.384572 4.367208 61 1 0 -2.543519 2.057736 3.203853 62 6 0 3.566612 0.955325 0.196142 63 6 0 3.563675 2.163466 -0.547481 64 6 0 4.790611 2.731744 -0.926957 65 1 0 4.790565 3.642478 -1.522780 66 6 0 6.001001 2.157653 -0.554444 67 1 0 6.942357 2.611782 -0.860653 68 6 0 5.999983 1.007191 0.232441 69 1 0 6.949195 0.578758 0.544975 70 6 0 4.803070 0.393864 0.624772 71 6 0 2.293804 2.886220 -0.996851 72 1 0 1.440239 2.473354 -0.450074 73 6 0 2.312720 4.392684 -0.669952 74 1 0 2.510869 4.560525 0.395809 75 1 0 1.336388 4.828621 -0.916257 76 1 0 3.079699 4.922650 -1.249833 77 6 0 2.043015 2.672010 -2.503687 78 1 0 2.850800 3.132099 -3.089820 79 1 0 1.089894 3.130409 -2.801678 80 1 0 2.007606 1.605190 -2.757123 81 6 0 4.867100 -0.804536 1.575324 82 1 0 4.016681 -1.461684 1.362829 83 6 0 6.131566 -1.674436 1.448879 84 1 0 6.307940 -1.995086 0.414719 85 1 0 6.014219 -2.570549 2.071998 86 1 0 7.025893 -1.143404 1.801959 87 6 0 4.730665 -0.301656 3.030380 88 1 0 5.581546 0.347227 3.280343 89 1 0 4.721203 -1.148245 3.731340 90 1 0 3.805836 0.271967 3.163906 91 6 0 1.870744 -1.771430 0.115471 92 6 0 2.435009 -2.170278 -1.137475 93 6 0 2.390617 -3.526465 -1.504428 94 1 0 2.843385 -3.827686 -2.447151 95 6 0 1.777795 -4.478961 -0.701506 96 1 0 1.753986 -5.523845 -1.007618 97 6 0 1.178782 -4.084012 0.494868 98 1 0 0.686856 -4.829412 1.114596 99 6 0 1.206115 -2.751814 0.919213 100 6 0 3.101310 -1.217651 -2.127689 101 1 0 2.952139 -0.194047 -1.778175 102 6 0 4.620546 -1.465130 -2.200585 103 1 0 5.084031 -1.361802 -1.217086 104 1 0 5.088373 -0.737896 -2.877317 105 1 0 4.822857 -2.476036 -2.581344 106 6 0 2.494940 -1.320690 -3.543721 107 1 0 2.702640 -2.299028 -3.996538 108 1 0 2.938046 -0.550563 -4.189505 109 1 0 1.407187 -1.175602 -3.525337 110 6 0 0.597224 -2.416837 2.279396 111 1 0 0.351347 -1.350633 2.290965 112 6 0 -0.713273 -3.162416 2.584906 113 1 0 -1.442289 -3.034136 1.776556 114 1 0 -1.150407 -2.759267 3.507434 115 1 0 -0.550654 -4.238093 2.736147 116 6 0 1.645554 -2.659053 3.384357 117 1 0 1.933709 -3.719407 3.410462 118 1 0 1.236060 -2.385120 4.366731 119 1 0 2.544033 -2.057803 3.203071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762191 0.0448406 0.0389813 Leave Link 202 at Sat Jul 8 12:08:02 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 4 5 6 8 10 12 13 15 19 23 Centers: 25 29 33 34 35 37 39 41 42 44 Centers: 48 52 54 58 62 63 64 66 68 70 Centers: 71 73 77 81 83 87 91 92 93 95 Centers: 97 99 100 102 106 110 112 116 7 9 Centers: 11 14 16 17 18 20 21 22 24 26 Centers: 27 28 30 31 32 36 38 40 43 45 Centers: 46 47 49 50 51 53 55 56 57 59 Centers: 60 61 65 67 69 72 74 75 76 78 Centers: 79 80 82 84 85 86 88 89 90 94 Centers: 96 98 101 103 104 105 107 108 109 111 Centers: 113 114 115 117 118 119 2 3 6-311g++(2d,p) **** Centers: 1 LanL2DZ **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 50 4 F and up 0 0.2169021 -0.06653800 0.00000000 1 33.3097182 -29.74694160 0.00000000 2 9.8846832 -61.83072780 0.00000000 2 2.5019593 -18.94106340 0.00000000 2 0.7833323 -2.23849820 0.00000000 S - F 0 155.6062293 2.94827770 0.00000000 1 56.5145464 63.76147180 0.00000000 2 22.6583648 230.52767880 0.00000000 2 6.5837080 85.07133140 0.00000000 2 1.5947702 28.82156440 0.00000000 P - F 0 40.4666705 2.69419460 0.00000000 1 13.6218440 44.82710790 0.00000000 2 4.1092688 57.62233700 0.00000000 2 1.5046137 -44.68533120 0.00000000 2 1.3646762 57.13518150 0.00000000 D - F 0 60.1915052 3.02592970 0.00000000 1 20.4961142 39.53410710 0.00000000 2 8.4438328 68.46865040 0.00000000 2 2.6103790 29.11237640 0.00000000 2 0.6501317 5.84285770 0.00000000 2 33 No pseudopotential on this center. 3 33 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 6 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 1 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 1 No pseudopotential on this center. 81 6 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 1 No pseudopotential on this center. 87 6 No pseudopotential on this center. 88 1 No pseudopotential on this center. 89 1 No pseudopotential on this center. 90 1 No pseudopotential on this center. 91 6 No pseudopotential on this center. 92 6 No pseudopotential on this center. 93 6 No pseudopotential on this center. 94 1 No pseudopotential on this center. 95 6 No pseudopotential on this center. 96 1 No pseudopotential on this center. 97 6 No pseudopotential on this center. 98 1 No pseudopotential on this center. 99 6 No pseudopotential on this center. 100 6 No pseudopotential on this center. 101 1 No pseudopotential on this center. 102 6 No pseudopotential on this center. 103 1 No pseudopotential on this center. 104 1 No pseudopotential on this center. 105 1 No pseudopotential on this center. 106 6 No pseudopotential on this center. 107 1 No pseudopotential on this center. 108 1 No pseudopotential on this center. 109 1 No pseudopotential on this center. 110 6 No pseudopotential on this center. 111 1 No pseudopotential on this center. 112 6 No pseudopotential on this center. 113 1 No pseudopotential on this center. 114 1 No pseudopotential on this center. 115 1 No pseudopotential on this center. 116 6 No pseudopotential on this center. 117 1 No pseudopotential on this center. 118 1 No pseudopotential on this center. 119 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 918 symmetry adapted cartesian basis functions of A symmetry. There are 914 symmetry adapted basis functions of A symmetry. 914 basis functions, 1768 primitive gaussians, 918 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9621.0567258464 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. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.3533140419 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.7034118045 Hartrees. Leave Link 301 at Sat Jul 8 12:08:03 2017, MaxMem= 2147483648 cpu: 0.8 (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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 94395 NPrTT= 443406 LenC2= 73607 LenP2D= 188786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 914 RedAO= T EigKep= 1.99D-04 NBF= 914 NBsUse= 914 1.00D-06 EigRej= -1.00D+00 NBFU= 914 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 50. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 781 784 787 792 797 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Sat Jul 8 12:08:14 2017, MaxMem= 2147483648 cpu: 76.4 (Enter /share/apps/Gaussian/g09/l308.exe) Leave Link 308 at Sat Jul 8 12:08:14 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Jul 8 12:08:15 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -6347.09628447117 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Jul 8 12:08:26 2017, MaxMem= 2147483648 cpu: 77.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2561160 IEndB= 2561160 NGot= 2147483648 MDV= 2145782771 LenX= 2145782771 LenY= 2144939129 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 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 Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. E= -6344.48298583841 DIIS: error= 6.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6344.48298583841 IErMin= 1 ErrMin= 6.11D-02 ErrMax= 6.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D+00 BMatP= 3.09D+00 IDIUse=3 WtCom= 3.89D-01 WtEn= 6.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 GapD= 0.230 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.11D-03 MaxDP=5.51D-01 OVMax= 7.24D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 3.56D-03 CP: 9.99D-01 E= -6343.66631271169 Delta-E= 0.816673126725 Rises=F Damp=T DIIS: error= 2.68D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6344.48298583841 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 2.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-01 BMatP= 3.09D+00 IDIUse=3 WtCom= 7.32D-01 WtEn= 2.68D-01 Coeff-Com: 0.190D+00 0.810D+00 Coeff-En: 0.638D+00 0.362D+00 Coeff: 0.311D+00 0.689D+00 Gap= 0.091 Goal= None Shift= 0.000 RMSDP=5.49D-03 MaxDP=6.35D-01 DE= 8.17D-01 OVMax= 9.84D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 4.07D-03 CP: 9.21D-01 -1.07D-02 E= -6337.90576579358 Delta-E= 5.760546918109 Rises=F Damp=F DIIS: error= 6.98D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6344.48298583841 IErMin= 2 ErrMin= 2.68D-02 ErrMax= 6.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D+00 BMatP= 8.84D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 7 forward-backward iterations Coeff-En: 0.576D+00 0.384D+00 0.402D-01 Coeff: 0.576D+00 0.384D+00 0.402D-01 Gap= 0.106 Goal= None Shift= 0.000 RMSDP=4.10D-03 MaxDP=4.88D-01 DE= 5.76D+00 OVMax= 8.92D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 1.78D-03 CP: 9.70D-01 3.44D-01 1.55D-01 E= -6345.51006499667 Delta-E= -7.604299203093 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6345.51006499667 IErMin= 4 ErrMin= 2.25D-02 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-01 BMatP= 8.84D-01 IDIUse=3 WtCom= 7.75D-01 WtEn= 2.25D-01 Coeff-Com: 0.296D+00-0.771D-01-0.227D-01 0.804D+00 Coeff-En: 0.278D+00 0.000D+00 0.000D+00 0.722D+00 Coeff: 0.292D+00-0.598D-01-0.176D-01 0.785D+00 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.48D-03 MaxDP=1.58D-01 DE=-7.60D+00 OVMax= 2.58D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 1.87D-03 CP: 1.01D+00 4.17D-01 -3.24D-02 2.45D-01 E= -6345.67970321117 Delta-E= -0.169638214500 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6345.67970321117 IErMin= 5 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-01 BMatP= 5.50D-01 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.140D+00-0.160D+00-0.815D-02 0.558D+00 0.470D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.422D+00 0.578D+00 Coeff: 0.118D+00-0.135D+00-0.688D-02 0.537D+00 0.487D+00 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.25D-03 MaxDP=1.65D-01 DE=-1.70D-01 OVMax= 3.32D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 6.94D-04 CP: 9.87D-01 2.72D-01 7.17D-02 7.09D-01 1.74D-02 E= -6346.00669530611 Delta-E= -0.326992094944 Rises=F Damp=F DIIS: error= 9.49D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.00669530611 IErMin= 6 ErrMin= 9.49D-03 ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-02 BMatP= 3.05D-01 IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02 Coeff-Com: 0.714D-01-0.937D-01 0.593D-02 0.337D+00 0.350D+00 0.330D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.196D+00 0.804D+00 Coeff: 0.647D-01-0.848D-01 0.537D-02 0.305D+00 0.335D+00 0.375D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=9.79D-04 MaxDP=5.50D-02 DE=-3.27D-01 OVMax= 1.28D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 2.95D-04 CP: 9.92D-01 3.02D-01 4.78D-02 5.84D-01 3.59D-01 CP: 1.03D-01 E= -6346.09961021340 Delta-E= -0.092914907287 Rises=F Damp=F DIIS: error= 4.29D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.09961021340 IErMin= 7 ErrMin= 4.29D-03 ErrMax= 4.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-03 BMatP= 7.45D-02 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02 Coeff-Com: 0.314D-01-0.477D-01 0.456D-02 0.129D+00 0.122D+00 0.236D+00 Coeff-Com: 0.525D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.957D-01 Coeff-En: 0.904D+00 Coeff: 0.300D-01-0.457D-01 0.436D-02 0.123D+00 0.117D+00 0.230D+00 Coeff: 0.541D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=1.10D-02 DE=-9.29D-02 OVMax= 3.25D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 1.36D-04 CP: 9.91D-01 2.89D-01 5.51D-02 5.93D-01 3.17D-01 CP: 1.67D-01 8.14D-01 E= -6346.10634897734 Delta-E= -0.006738763943 Rises=F Damp=F DIIS: error= 1.96D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.10634897734 IErMin= 8 ErrMin= 1.96D-03 ErrMax= 1.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-03 BMatP= 7.31D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.96D-02 Coeff-Com: 0.117D-01-0.234D-01 0.164D-02 0.245D-01-0.418D-03 0.970D-01 Coeff-Com: 0.420D+00 0.469D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.165D+00 0.835D+00 Coeff: 0.115D-01-0.229D-01 0.160D-02 0.240D-01-0.410D-03 0.951D-01 Coeff: 0.415D+00 0.476D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.27D-05 MaxDP=5.27D-03 DE=-6.74D-03 OVMax= 1.71D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 4.90D-05 CP: 9.91D-01 2.81D-01 5.82D-02 6.01D-01 2.95D-01 CP: 1.63D-01 8.20D-01 5.77D-01 E= -6346.10885658586 Delta-E= -0.002507608517 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.10885658586 IErMin= 9 ErrMin= 5.43D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 2.05D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 Coeff-Com: 0.498D-02-0.107D-01 0.229D-03 0.520D-03-0.209D-01 0.273D-01 Coeff-Com: 0.163D+00 0.265D+00 0.571D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.495D-02-0.107D-01 0.228D-03 0.517D-03-0.208D-01 0.271D-01 Coeff: 0.162D+00 0.264D+00 0.573D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.53D-05 MaxDP=1.84D-03 DE=-2.51D-03 OVMax= 4.55D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 2.47D-05 CP: 9.90D-01 2.78D-01 5.90D-02 6.03D-01 2.85D-01 CP: 1.78D-01 7.88D-01 6.03D-01 9.93D-01 E= -6346.10902142380 Delta-E= -0.000164837937 Rises=F Damp=F DIIS: error= 3.78D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.10902142380 IErMin=10 ErrMin= 3.78D-04 ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03 Coeff-Com: 0.219D-02-0.463D-02 0.377D-03-0.158D-02-0.131D-01 0.270D-02 Coeff-Com: 0.272D-01 0.800D-01 0.390D+00 0.517D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.132D+00 0.868D+00 Coeff: 0.218D-02-0.462D-02 0.376D-03-0.157D-02-0.131D-01 0.269D-02 Coeff: 0.271D-01 0.797D-01 0.389D+00 0.518D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=1.24D-03 DE=-1.65D-04 OVMax= 2.41D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 1.16D-05 CP: 9.90D-01 2.77D-01 6.01D-02 6.04D-01 2.83D-01 CP: 1.74D-01 7.88D-01 5.95D-01 1.01D+00 5.96D-01 E= -6346.10906497922 Delta-E= -0.000043555423 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -6346.10906497922 IErMin=11 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 6.18D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.754D-03-0.160D-02 0.148D-03-0.106D-02-0.547D-02-0.535D-02 Coeff-Com: -0.208D-01-0.635D-02 0.139D+00 0.355D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.159D+00 0.841D+00 Coeff: 0.754D-03-0.159D-02 0.147D-03-0.106D-02-0.546D-02-0.535D-02 Coeff: -0.208D-01-0.635D-02 0.139D+00 0.355D+00 0.546D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=4.34D-04 DE=-4.36D-05 OVMax= 1.08D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 12 Pass 1 IDiag 1: E= -6346.10994242074 Delta-E= -0.000877441524 Rises=F Damp=F DIIS: error= 3.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.10994242074 IErMin= 1 ErrMin= 3.56D-04 ErrMax= 3.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 5.94D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.89D-06 MaxDP=4.34D-04 DE=-8.77D-04 OVMax= 2.21D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 3.12D-04 CP: 9.98D-01 E= -6346.11000847084 Delta-E= -0.000066050099 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.11000847084 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-05 BMatP= 5.94D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.209D+00 0.791D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.209D+00 0.791D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.16D-05 MaxDP=9.83D-04 DE=-6.61D-05 OVMax= 2.42D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 9.98D-01 9.96D-01 E= -6346.10997152080 Delta-E= 0.000036950043 Rises=F Damp=F DIIS: error= 3.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.11000847084 IErMin= 2 ErrMin= 1.55D-04 ErrMax= 3.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 1.22D-05 IDIUse=3 WtCom= 3.61D-01 WtEn= 6.39D-01 Coeff-Com: 0.954D-02 0.648D+00 0.342D+00 Coeff-En: 0.000D+00 0.711D+00 0.289D+00 Coeff: 0.345D-02 0.688D+00 0.308D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=6.56D-04 DE= 3.70D-05 OVMax= 1.53D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 9.98D-01 9.98D-01 4.05D-01 E= -6346.11002187499 Delta-E= -0.000050354194 Rises=F Damp=F DIIS: error= 2.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.11002187499 IErMin= 4 ErrMin= 2.81D-05 ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 1.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.374D-03 0.433D+00 0.184D+00 0.383D+00 Coeff: 0.374D-03 0.433D+00 0.184D+00 0.383D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.04D-04 DE=-5.04D-05 OVMax= 2.38D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 1.00D-06 CP: 9.98D-01 9.98D-01 3.30D-01 6.72D-01 E= -6346.11002338943 Delta-E= -0.000001514436 Rises=F Damp=F DIIS: error= 8.00D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.11002338943 IErMin= 5 ErrMin= 8.00D-06 ErrMax= 8.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 1.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-03 0.245D+00 0.101D+00 0.240D+00 0.414D+00 Coeff: -0.164D-03 0.245D+00 0.101D+00 0.240D+00 0.414D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=3.82D-05 DE=-1.51D-06 OVMax= 5.83D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 9.98D-01 9.98D-01 3.34D-01 5.82D-01 5.78D-01 E= -6346.11002341645 Delta-E= -0.000000027017 Rises=F Damp=F DIIS: error= 3.41D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.11002341645 IErMin= 6 ErrMin= 3.41D-06 ErrMax= 3.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 2.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.122D+00 0.495D-01 0.125D+00 0.307D+00 0.397D+00 Coeff: -0.154D-03 0.122D+00 0.495D-01 0.125D+00 0.307D+00 0.397D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.12D-07 MaxDP=2.22D-05 DE=-2.70D-08 OVMax= 2.56D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.17D-07 CP: 9.98D-01 9.98D-01 3.36D-01 5.56D-01 5.41D-01 CP: 5.54D-01 E= -6346.11002342322 Delta-E= -0.000000006772 Rises=F Damp=F DIIS: error= 7.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.11002342322 IErMin= 7 ErrMin= 7.41D-07 ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-10 BMatP= 5.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-04 0.398D-01 0.159D-01 0.430D-01 0.129D+00 0.259D+00 Coeff-Com: 0.513D+00 Coeff: -0.647D-04 0.398D-01 0.159D-01 0.430D-01 0.129D+00 0.259D+00 Coeff: 0.513D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.90D-08 MaxDP=5.52D-06 DE=-6.77D-09 OVMax= 1.13D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 4.88D-08 CP: 9.98D-01 9.98D-01 3.35D-01 5.57D-01 5.35D-01 CP: 6.32D-01 6.60D-01 E= -6346.11002342374 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.11002342374 IErMin= 8 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-11 BMatP= 4.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-04 0.110D-01 0.427D-02 0.124D-01 0.420D-01 0.111D+00 Coeff-Com: 0.345D+00 0.475D+00 Coeff: -0.236D-04 0.110D-01 0.427D-02 0.124D-01 0.420D-01 0.111D+00 Coeff: 0.345D+00 0.475D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=2.68D-06 DE=-5.24D-10 OVMax= 5.13D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.63D-08 CP: 9.98D-01 9.98D-01 3.35D-01 5.62D-01 5.48D-01 CP: 5.87D-01 6.84D-01 5.80D-01 E= -6346.11002342368 Delta-E= 0.000000000065 Rises=F Damp=F DIIS: error= 6.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.11002342374 IErMin= 9 ErrMin= 6.33D-08 ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-12 BMatP= 8.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.778D-05 0.284D-02 0.105D-02 0.339D-02 0.134D-01 0.438D-01 Coeff-Com: 0.166D+00 0.289D+00 0.480D+00 Coeff: -0.778D-05 0.284D-02 0.105D-02 0.339D-02 0.134D-01 0.438D-01 Coeff: 0.166D+00 0.289D+00 0.480D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=4.91D-07 DE= 6.55D-11 OVMax= 1.16D-06 SCF Done: E(RB97D) = -6346.11002342 A.U. after 20 cycles NFock= 20 Conv=0.97D-08 -V/T= 2.0023 KE= 6.331258662443D+03 PE=-3.428337474360D+04 EE= 1.198530264593D+04 Leave Link 502 at Sat Jul 8 12:13:38 2017, MaxMem= 2147483648 cpu: 2486.2 (Enter /share/apps/Gaussian/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 914 NBasis= 914 NAE= 213 NBE= 213 NFC= 0 NFV= 0 NROrb= 914 NOA= 213 NOB= 213 NVA= 701 NVB= 701 **** Warning!!: The largest alpha MO coefficient is 0.11960534D+02 **** Warning!!: The smallest alpha delta epsilon is 0.73731962D-01 Leave Link 801 at Sat Jul 8 12:13:38 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l1002.exe) Minotr: Closed shell wavefunction. Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2147481778 using IRadAn= 2. Defaulting to unpruned grid for atomic number 50. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 119 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 94395 NPrTT= 443406 LenC2= 94396 LenP2D= 443406. LDataN: DoStor=T MaxTD1= 6 Len= 172 FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 4.98D-12 3.33D-08 XBig12= 4.56D+02 3.59D+00. AX will form 3 AO Fock derivatives at one time. InvSVY: IOpt=1 It= 1 EMax= 0.00D+00 Solved reduced A of dimension 3 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 Sn Isotropic = 4.6186 Anisotropy = 7.2480 XX= 5.0979 YX= -6.6629 ZX= 0.0026 XY= -1.1219 YY= 5.9698 ZY= 0.0018 XZ= 0.0011 YZ= 0.0015 ZZ= 2.7881 Eigenvalues: 1.6171 2.7881 9.4506 2 As Isotropic = 1293.8044 Anisotropy = 94.3909 XX= 1231.6653 YX= -65.9329 ZX= -21.3025 XY= 55.3642 YY= 1350.1089 ZY= 56.7269 XZ= -37.3856 YZ= -23.3570 ZZ= 1299.6388 Eigenvalues: 1220.7443 1303.9371 1356.7316 3 As Isotropic = 1293.7989 Anisotropy = 94.2927 XX= 1231.6723 YX= -65.9661 ZX= 21.2997 XY= 55.3613 YY= 1350.0688 ZY= -56.7106 XZ= 37.4965 YZ= 23.4882 ZZ= 1299.6555 Eigenvalues: 1220.7176 1304.0183 1356.6607 4 C Isotropic = 40.4486 Anisotropy = 140.3558 XX= -11.9231 YX= -14.7710 ZX= 1.2791 XY= -5.9790 YY= 41.1761 ZY= -61.7551 XZ= -6.4922 YZ= -62.8308 ZZ= 92.0927 Eigenvalues: -17.8902 5.2168 134.0191 5 C Isotropic = 38.6330 Anisotropy = 181.8273 XX= -26.9084 YX= 23.0682 ZX= 9.0687 XY= 17.6395 YY= 34.2388 ZY= -77.2510 XZ= 12.1212 YZ= -83.2205 ZZ= 108.5685 Eigenvalues: -45.3619 1.4097 159.8512 6 C Isotropic = 65.6919 Anisotropy = 162.0476 XX= 56.9319 YX= -4.2004 ZX= -4.4076 XY= -0.6579 YY= 29.1754 ZY= -95.6529 XZ= 11.6487 YZ= -94.4782 ZZ= 110.9682 Eigenvalues: -33.4172 56.7692 173.7236 7 H Isotropic = 25.8517 Anisotropy = 9.2575 XX= 31.9345 YX= 0.9730 ZX= 0.9933 XY= -0.0549 YY= 24.3314 ZY= 0.9212 XZ= 0.5148 YZ= 0.9016 ZZ= 21.2894 Eigenvalues: 21.0034 24.5284 32.0234 8 C Isotropic = 63.5696 Anisotropy = 164.8486 XX= -13.2967 YX= -33.0995 ZX= -23.1517 XY= -35.3768 YY= 75.5765 ZY= -66.7222 XZ= -21.9538 YZ= -66.0752 ZZ= 128.4289 Eigenvalues: -37.8662 55.1063 173.4687 9 H Isotropic = 25.8040 Anisotropy = 3.6235 XX= 28.0742 YX= 0.6394 ZX= -0.2521 XY= 0.3051 YY= 25.9367 ZY= 2.0087 XZ= 0.1648 YZ= 2.0702 ZZ= 23.4010 Eigenvalues: 22.2550 26.9372 28.2196 10 C Isotropic = 66.9383 Anisotropy = 161.7952 XX= -10.4652 YX= 34.3226 ZX= 24.7755 XY= 27.0203 YY= 88.8211 ZY= -60.2069 XZ= 17.9033 YZ= -73.9150 ZZ= 122.4591 Eigenvalues: -31.0813 57.0945 174.8018 11 H Isotropic = 25.8276 Anisotropy = 7.9796 XX= 27.1140 YX= 2.7862 ZX= 0.5016 XY= 2.4468 YY= 26.9441 ZY= 3.4665 XZ= 1.6444 YZ= 3.7753 ZZ= 23.4246 Eigenvalues: 21.1130 25.2224 31.1473 12 C Isotropic = 36.0791 Anisotropy = 185.3095 XX= -0.9603 YX= 4.7888 ZX= 8.5289 XY= 2.6450 YY= 17.8564 ZY= -99.6012 XZ= 10.7254 YZ= -96.7175 ZZ= 91.3412 Eigenvalues: -51.6551 0.2735 159.6188 13 C Isotropic = 148.9558 Anisotropy = 19.8662 XX= 159.6314 YX= -2.3385 ZX= -2.1473 XY= -5.0044 YY= 146.9393 ZY= 0.6308 XZ= -9.2154 YZ= 2.4652 ZZ= 140.2967 Eigenvalues: 138.7136 145.9538 162.1999 14 H Isotropic = 30.0453 Anisotropy = 11.3966 XX= 32.8379 YX= 2.0831 ZX= 3.9898 XY= 1.9083 YY= 32.1853 ZY= 4.1672 XZ= 5.9801 YZ= 3.3649 ZZ= 25.1128 Eigenvalues: 21.9950 30.4980 37.6431 15 C Isotropic = 162.2372 Anisotropy = 30.4515 XX= 156.2292 YX= -0.6189 ZX= -0.5367 XY= -3.2322 YY= 179.6277 ZY= -12.2907 XZ= 0.4943 YZ= -6.4474 ZZ= 150.8548 Eigenvalues: 148.0331 156.1404 182.5382 16 H Isotropic = 31.4452 Anisotropy = 6.1700 XX= 29.0295 YX= 2.0564 ZX= -0.2095 XY= 0.9281 YY= 33.1939 ZY= -2.7926 XZ= 2.6505 YZ= -2.8691 ZZ= 32.1121 Eigenvalues: 27.4625 31.3146 35.5585 17 H Isotropic = 31.6397 Anisotropy = 7.7740 XX= 35.6760 YX= -0.5777 ZX= 0.4899 XY= -3.4742 YY= 33.2009 ZY= 1.2249 XZ= 1.8354 YZ= 1.6253 ZZ= 26.0422 Eigenvalues: 25.5309 32.5658 36.8224 18 H Isotropic = 31.3932 Anisotropy = 9.5298 XX= 32.5942 YX= 3.1487 ZX= 2.2057 XY= 2.9757 YY= 34.5569 ZY= 2.7219 XZ= 2.9540 YZ= 1.3973 ZZ= 27.0285 Eigenvalues: 25.9246 30.5086 37.7464 19 C Isotropic = 160.4786 Anisotropy = 29.4282 XX= 156.7994 YX= 1.0216 ZX= -6.0052 XY= 4.8339 YY= 147.7127 ZY= -0.4658 XZ= -10.9927 YZ= -0.4621 ZZ= 176.9237 Eigenvalues: 146.6917 154.6467 180.0974 20 H Isotropic = 31.7548 Anisotropy = 8.3763 XX= 31.8652 YX= 1.6904 ZX= 2.9342 XY= 2.4159 YY= 29.4555 ZY= 1.5573 XZ= 2.7183 YZ= 3.7448 ZZ= 33.9436 Eigenvalues: 28.0202 29.9051 37.3390 21 H Isotropic = 32.1583 Anisotropy = 7.1506 XX= 35.7412 YX= -1.4168 ZX= -0.9016 XY= -0.6663 YY= 28.7204 ZY= 1.2244 XZ= -2.8730 YZ= 2.9062 ZZ= 32.0132 Eigenvalues: 27.7236 31.8259 36.9253 22 H Isotropic = 31.2127 Anisotropy = 6.1591 XX= 27.8917 YX= -0.4119 ZX= 0.8309 XY= 2.0035 YY= 34.7013 ZY= -1.5704 XZ= -0.5778 YZ= -1.4722 ZZ= 31.0452 Eigenvalues: 27.7695 30.5499 35.3188 23 C Isotropic = 150.4893 Anisotropy = 16.2542 XX= 149.1396 YX= -3.7340 ZX= -0.3975 XY= -1.2795 YY= 150.7546 ZY= 7.6127 XZ= 0.8239 YZ= 12.2758 ZZ= 151.5738 Eigenvalues: 140.7486 149.3939 161.3255 24 H Isotropic = 29.4996 Anisotropy = 15.9596 XX= 38.0960 YX= 2.7224 ZX= -6.2923 XY= 0.7433 YY= 26.1597 ZY= 1.0334 XZ= -4.4562 YZ= -1.3073 ZZ= 24.2433 Eigenvalues: 22.3517 26.0079 40.1394 25 C Isotropic = 166.5553 Anisotropy = 31.7634 XX= 173.3235 YX= -14.9645 ZX= 7.6789 XY= -18.1424 YY= 164.8191 ZY= -6.5389 XZ= 3.4854 YZ= 0.0168 ZZ= 161.5233 Eigenvalues: 151.8959 160.0391 187.7309 26 H Isotropic = 31.4892 Anisotropy = 7.3824 XX= 32.9547 YX= -2.9764 ZX= 1.0037 XY= -4.0262 YY= 29.2809 ZY= -2.4219 XZ= 0.3881 YZ= -3.7759 ZZ= 32.2319 Eigenvalues: 26.2056 31.8511 36.4107 27 H Isotropic = 31.6813 Anisotropy = 9.0147 XX= 32.0811 YX= -2.6029 ZX= -1.8388 XY= -2.7813 YY= 34.1638 ZY= 3.7709 XZ= -0.8728 YZ= 3.6790 ZZ= 28.7991 Eigenvalues: 26.8911 30.4617 37.6912 28 H Isotropic = 31.2718 Anisotropy = 10.1527 XX= 37.4726 YX= 1.1000 ZX= -2.5138 XY= -0.1571 YY= 28.7007 ZY= 1.0628 XZ= -2.3104 YZ= 0.6290 ZZ= 27.6422 Eigenvalues: 26.6571 29.1180 38.0403 29 C Isotropic = 159.7998 Anisotropy = 33.3903 XX= 150.0782 YX= -1.2718 ZX= 0.6864 XY= -0.5108 YY= 148.9545 ZY= -9.1608 XZ= 3.1727 YZ= -5.1769 ZZ= 180.3666 Eigenvalues: 147.3152 150.0241 182.0600 30 H Isotropic = 31.6945 Anisotropy = 8.8933 XX= 32.4704 YX= 2.5581 ZX= -2.9961 XY= 2.6397 YY= 29.3776 ZY= -2.8839 XZ= -3.7530 YZ= -1.4849 ZZ= 33.2354 Eigenvalues: 27.8801 29.5800 37.6233 31 H Isotropic = 31.2795 Anisotropy = 8.7360 XX= 29.9972 YX= 0.6941 ZX= -1.2813 XY= 0.3443 YY= 28.5018 ZY= 2.9914 XZ= -0.9081 YZ= 4.5610 ZZ= 35.3395 Eigenvalues: 26.5758 30.1592 37.1035 32 H Isotropic = 30.2466 Anisotropy = 5.9451 XX= 33.1224 YX= -2.1592 ZX= -2.2177 XY= -3.6364 YY= 25.7478 ZY= -2.4726 XZ= 0.2335 YZ= -0.7522 ZZ= 31.8695 Eigenvalues: 24.2935 32.2363 34.2099 33 C Isotropic = 50.1615 Anisotropy = 128.7657 XX= 111.8959 YX= -25.8696 ZX= -43.4611 XY= -18.2118 YY= -0.8331 ZY= 15.2892 XZ= -39.2860 YZ= 18.3395 ZZ= 39.4218 Eigenvalues: -7.4874 21.9667 136.0053 34 C Isotropic = 30.2518 Anisotropy = 190.9184 XX= 109.8015 YX= -44.7017 ZX= -83.2458 XY= -31.2099 YY= -20.4198 ZY= -9.2446 XZ= -76.8639 YZ= -4.3499 ZZ= 1.3738 Eigenvalues: -58.0967 -8.6785 157.5307 35 C Isotropic = 63.6562 Anisotropy = 164.6902 XX= 128.0749 YX= -13.9484 ZX= -81.5463 XY= -0.3001 YY= 49.7286 ZY= 39.5132 XZ= -80.0259 YZ= 24.9413 ZZ= 13.1652 Eigenvalues: -36.1997 53.7186 173.4497 36 H Isotropic = 25.7372 Anisotropy = 7.9362 XX= 23.2284 YX= 1.9769 ZX= 0.9333 XY= 1.3372 YY= 30.6372 ZY= 0.2937 XZ= 1.1999 YZ= 0.3332 ZZ= 23.3459 Eigenvalues: 22.0924 24.0911 31.0280 37 C Isotropic = 61.6049 Anisotropy = 169.8369 XX= 144.8342 YX= -13.4266 ZX= -50.5712 XY= -18.9726 YY= -29.4918 ZY= 35.3081 XZ= -50.9275 YZ= 33.3657 ZZ= 69.4722 Eigenvalues: -40.2390 50.2241 174.8295 38 H Isotropic = 25.6610 Anisotropy = 2.7761 XX= 24.6642 YX= -0.1714 ZX= 1.9771 XY= -0.2979 YY= 27.2652 ZY= -0.2133 XZ= 1.7471 YZ= -0.5416 ZZ= 25.0535 Eigenvalues: 22.9851 26.4861 27.5117 39 C Isotropic = 64.5698 Anisotropy = 167.4843 XX= 131.2740 YX= -43.8012 ZX= -65.3624 XY= -48.8095 YY= 18.2705 ZY= -32.3724 XZ= -76.1791 YZ= -18.0162 ZZ= 44.1650 Eigenvalues: -35.3243 52.8077 176.2260 40 H Isotropic = 25.4508 Anisotropy = 7.0767 XX= 23.6980 YX= -1.3911 ZX= 1.3822 XY= -1.8729 YY= 27.4461 ZY= -2.2978 XZ= 0.8231 YZ= -3.7878 ZZ= 25.2084 Eigenvalues: 23.0628 23.1210 30.1687 41 C Isotropic = 29.2185 Anisotropy = 195.6202 XX= 106.1388 YX= -22.5078 ZX= -86.5423 XY= -23.9960 YY= -4.6387 ZY= 19.2456 XZ= -93.5891 YZ= 18.4924 ZZ= -13.8445 Eigenvalues: -62.6620 -9.3144 159.6320 42 C Isotropic = 150.8172 Anisotropy = 16.1489 XX= 150.1788 YX= 8.2253 ZX= -0.6981 XY= 4.2899 YY= 153.1841 ZY= 5.8305 XZ= 1.7597 YZ= 9.3246 ZZ= 149.0888 Eigenvalues: 141.6358 149.2327 161.5832 43 H Isotropic = 30.1586 Anisotropy = 12.3146 XX= 25.6101 YX= -1.4739 ZX= 2.2734 XY= 0.7676 YY= 33.1712 ZY= -6.0623 XZ= -0.7764 YZ= -5.6251 ZZ= 31.6946 Eigenvalues: 25.4654 26.6421 38.3684 44 C Isotropic = 162.1486 Anisotropy = 34.2668 XX= 184.4908 YX= 0.8460 ZX= 3.9252 XY= -1.9410 YY= 153.8137 ZY= -0.2439 XZ= 4.4814 YZ= -4.9210 ZZ= 148.1414 Eigenvalues: 146.7695 154.6833 184.9931 45 H Isotropic = 31.7604 Anisotropy = 9.2741 XX= 33.6373 YX= 0.5836 ZX= -2.9512 XY= -1.3886 YY= 28.1991 ZY= -2.8373 XZ= -2.9890 YZ= -7.4700 ZZ= 33.4449 Eigenvalues: 24.6199 32.7183 37.9432 46 H Isotropic = 32.3788 Anisotropy = 8.0437 XX= 33.9081 YX= 2.9441 ZX= 4.6111 XY= 2.0671 YY= 31.0275 ZY= -0.1391 XZ= 3.6814 YZ= -0.6521 ZZ= 32.2006 Eigenvalues: 27.6585 31.7365 37.7412 47 H Isotropic = 31.9997 Anisotropy = 9.0629 XX= 33.0296 YX= -2.9430 ZX= 3.2124 XY= -2.3469 YY= 33.7106 ZY= -3.1027 XZ= 1.3188 YZ= -4.0503 ZZ= 29.2588 Eigenvalues: 27.1644 30.7930 38.0416 48 C Isotropic = 157.0677 Anisotropy = 39.7256 XX= 154.6200 YX= -9.1496 ZX= -10.9809 XY= 1.9509 YY= 138.0950 ZY= 0.3235 XZ= -13.1054 YZ= -0.3136 ZZ= 178.4881 Eigenvalues: 137.1666 150.4851 183.5515 49 H Isotropic = 31.2937 Anisotropy = 8.6873 XX= 27.7513 YX= -1.1056 ZX= -0.4506 XY= 0.0694 YY= 32.0961 ZY= -3.0909 XZ= 1.2334 YZ= -4.6258 ZZ= 34.0337 Eigenvalues: 27.6891 29.1068 37.0852 50 H Isotropic = 31.6128 Anisotropy = 8.3790 XX= 28.0274 YX= -0.2501 ZX= 0.8695 XY= 0.9002 YY= 30.5652 ZY= 1.8431 XZ= 1.7586 YZ= 2.5645 ZZ= 36.2458 Eigenvalues: 27.8223 29.8173 37.1988 51 H Isotropic = 31.3411 Anisotropy = 6.2371 XX= 34.8551 YX= -3.0807 ZX= -1.1273 XY= -0.4969 YY= 27.3656 ZY= -1.3772 XZ= -1.3116 YZ= -1.2041 ZZ= 31.8028 Eigenvalues: 26.5110 32.0132 35.4992 52 C Isotropic = 147.7155 Anisotropy = 12.5736 XX= 146.3946 YX= 1.8264 ZX= -0.3883 XY= 0.4258 YY= 141.5208 ZY= 2.1120 XZ= 5.0047 YZ= -6.9328 ZZ= 155.2311 Eigenvalues: 140.6943 146.3543 156.0979 53 H Isotropic = 27.9554 Anisotropy = 10.0051 XX= 27.6086 YX= -1.1419 ZX= 2.5928 XY= -0.3620 YY= 32.4458 ZY= 5.8341 XZ= 0.6875 YZ= 3.8757 ZZ= 23.8117 Eigenvalues: 21.1297 28.1110 34.6254 54 C Isotropic = 164.5231 Anisotropy = 26.6061 XX= 178.5472 YX= 9.1289 ZX= -2.8624 XY= 10.4695 YY= 156.4003 ZY= -0.0562 XZ= 2.1351 YZ= 1.9199 ZZ= 158.6217 Eigenvalues: 152.5230 158.7858 182.2605 55 H Isotropic = 31.0857 Anisotropy = 9.3302 XX= 33.5378 YX= 0.3517 ZX= -3.5324 XY= -0.4310 YY= 29.6454 ZY= 1.8790 XZ= -6.5010 YZ= 2.1305 ZZ= 30.0739 Eigenvalues: 25.8016 30.1496 37.3058 56 H Isotropic = 31.1279 Anisotropy = 7.3879 XX= 31.2731 YX= -0.3801 ZX= 4.2528 XY= -0.9435 YY= 28.7898 ZY= 1.3954 XZ= 2.9653 YZ= 0.0645 ZZ= 33.3210 Eigenvalues: 27.6901 29.6405 36.0532 57 H Isotropic = 31.0504 Anisotropy = 8.1158 XX= 28.6345 YX= 1.8489 ZX= 1.2540 XY= 0.5330 YY= 35.4809 ZY= 2.3077 XZ= 0.0547 YZ= 2.3460 ZZ= 29.0359 Eigenvalues: 28.0851 28.6052 36.4609 58 C Isotropic = 160.2728 Anisotropy = 37.8095 XX= 159.6668 YX= -1.1284 ZX= -20.4041 XY= -3.7649 YY= 149.4140 ZY= 4.9825 XZ= -16.1053 YZ= 2.4751 ZZ= 171.7376 Eigenvalues: 146.4591 148.8802 185.4791 59 H Isotropic = 31.5279 Anisotropy = 8.6689 XX= 29.8367 YX= -2.5899 ZX= -3.5008 XY= -2.0214 YY= 33.7299 ZY= 2.9829 XZ= -1.7275 YZ= 3.2528 ZZ= 31.0171 Eigenvalues: 27.7403 29.5363 37.3071 60 H Isotropic = 31.0158 Anisotropy = 9.8701 XX= 28.1940 YX= 0.0757 ZX= -1.6924 XY= -0.1512 YY= 27.3139 ZY= 0.2571 XZ= 0.2427 YZ= -0.3965 ZZ= 37.5396 Eigenvalues: 27.3112 28.1404 37.5959 61 H Isotropic = 30.4526 Anisotropy = 8.9372 XX= 33.7758 YX= 5.4511 ZX= -3.2277 XY= 3.6704 YY= 28.1553 ZY= 3.7283 XZ= -1.7918 YZ= 2.3835 ZZ= 29.4267 Eigenvalues: 23.1724 31.7747 36.4107 62 C Isotropic = 40.4467 Anisotropy = 140.3631 XX= -11.9282 YX= -14.7706 ZX= -1.2961 XY= -5.9930 YY= 41.1558 ZY= 61.7590 XZ= 6.4642 YZ= 62.8153 ZZ= 92.1125 Eigenvalues: -17.8898 5.2078 134.0221 63 C Isotropic = 38.6351 Anisotropy = 181.8251 XX= -26.9033 YX= 23.0504 ZX= -9.0998 XY= 17.6253 YY= 34.2298 ZY= 77.2496 XZ= -12.1485 YZ= 83.2146 ZZ= 108.5788 Eigenvalues: -45.3608 1.4142 159.8518 64 C Isotropic = 65.6940 Anisotropy = 162.0469 XX= 56.9346 YX= -4.2216 ZX= 4.3962 XY= -0.6814 YY= 29.1566 ZY= 95.6373 XZ= -11.6604 YZ= 94.4719 ZZ= 110.9908 Eigenvalues: -33.4134 56.7702 173.7252 65 H Isotropic = 25.8516 Anisotropy = 9.2567 XX= 31.9341 YX= 0.9733 ZX= -0.9911 XY= -0.0544 YY= 24.3319 ZY= -0.9213 XZ= -0.5125 YZ= -0.9013 ZZ= 21.2888 Eigenvalues: 21.0032 24.5288 32.0228 66 C Isotropic = 63.5693 Anisotropy = 164.8494 XX= -13.3091 YX= -33.1141 ZX= 23.1212 XY= -35.3896 YY= 75.5616 ZY= 66.7070 XZ= 21.9244 YZ= 66.0615 ZZ= 128.4554 Eigenvalues: -37.8676 55.1067 173.4689 67 H Isotropic = 25.8039 Anisotropy = 3.6238 XX= 28.0742 YX= 0.6401 ZX= 0.2529 XY= 0.3057 YY= 25.9370 ZY= -2.0085 XZ= -0.1637 YZ= -2.0697 ZZ= 23.4005 Eigenvalues: 22.2549 26.9370 28.2197 68 C Isotropic = 66.9383 Anisotropy = 161.7964 XX= -10.4561 YX= 34.3171 ZX= -24.7965 XY= 27.0145 YY= 88.7971 ZY= 60.2083 XZ= -17.9240 YZ= 73.9161 ZZ= 122.4738 Eigenvalues: -31.0837 57.0960 174.8025 69 H Isotropic = 25.8277 Anisotropy = 7.9793 XX= 27.1158 YX= 2.7871 ZX= -0.5008 XY= 2.4475 YY= 26.9446 ZY= -3.4654 XZ= -1.6439 YZ= -3.7734 ZZ= 23.4227 Eigenvalues: 21.1131 25.2227 31.1472 70 C Isotropic = 36.0801 Anisotropy = 185.3077 XX= -0.9550 YX= 4.7761 ZX= -8.5438 XY= 2.6247 YY= 17.8213 ZY= 99.5847 XZ= -10.7435 YZ= 96.7067 ZZ= 91.3739 Eigenvalues: -51.6536 0.2753 159.6185 71 C Isotropic = 148.9524 Anisotropy = 19.8613 XX= 159.6232 YX= -2.3336 ZX= 2.1506 XY= -5.0029 YY= 146.9375 ZY= -0.6365 XZ= 9.2181 YZ= -2.4698 ZZ= 140.2967 Eigenvalues: 138.7108 145.9532 162.1933 72 H Isotropic = 30.0457 Anisotropy = 11.3985 XX= 32.8387 YX= 2.0839 ZX= -3.9913 XY= 1.9103 YY= 32.1852 ZY= -4.1670 XZ= -5.9810 YZ= -3.3624 ZZ= 25.1132 Eigenvalues: 21.9955 30.4970 37.6447 73 C Isotropic = 162.2416 Anisotropy = 30.4485 XX= 156.2374 YX= -0.6210 ZX= 0.5341 XY= -3.2350 YY= 179.6303 ZY= 12.2872 XZ= -0.4920 YZ= 6.4486 ZZ= 150.8570 Eigenvalues: 148.0359 156.1483 182.5406 74 H Isotropic = 31.4449 Anisotropy = 6.1689 XX= 29.0283 YX= 2.0554 ZX= 0.2068 XY= 0.9268 YY= 33.1942 ZY= 2.7920 XZ= -2.6535 YZ= 2.8680 ZZ= 32.1122 Eigenvalues: 27.4609 31.3163 35.5575 75 H Isotropic = 31.6401 Anisotropy = 7.7730 XX= 35.6752 YX= -0.5789 ZX= -0.4885 XY= -3.4739 YY= 33.2016 ZY= -1.2268 XZ= -1.8331 YZ= -1.6273 ZZ= 26.0436 Eigenvalues: 25.5319 32.5663 36.8222 76 H Isotropic = 31.3929 Anisotropy = 9.5309 XX= 32.5958 YX= 3.1490 ZX= -2.2050 XY= 2.9768 YY= 34.5566 ZY= -2.7213 XZ= -2.9529 YZ= -1.3974 ZZ= 27.0261 Eigenvalues: 25.9233 30.5085 37.7468 77 C Isotropic = 160.4768 Anisotropy = 29.4166 XX= 156.8009 YX= 1.0215 ZX= 5.9984 XY= 4.8363 YY= 147.7125 ZY= 0.4714 XZ= 10.9868 YZ= 0.4635 ZZ= 176.9170 Eigenvalues: 146.6919 154.6507 180.0879 78 H Isotropic = 31.7545 Anisotropy = 8.3769 XX= 31.8637 YX= 1.6912 ZX= -2.9352 XY= 2.4158 YY= 29.4564 ZY= -1.5568 XZ= -2.7187 YZ= -3.7446 ZZ= 33.9434 Eigenvalues: 28.0209 29.9035 37.3391 79 H Isotropic = 32.1582 Anisotropy = 7.1493 XX= 35.7385 YX= -1.4167 ZX= 0.9034 XY= -0.6649 YY= 28.7205 ZY= -1.2240 XZ= 2.8741 YZ= -2.9053 ZZ= 32.0155 Eigenvalues: 27.7246 31.8255 36.9244 80 H Isotropic = 31.2120 Anisotropy = 6.1648 XX= 27.8867 YX= -0.4149 ZX= -0.8320 XY= 1.9996 YY= 34.7049 ZY= 1.5724 XZ= 0.5769 YZ= 1.4726 ZZ= 31.0444 Eigenvalues: 27.7654 30.5488 35.3219 81 C Isotropic = 150.4935 Anisotropy = 16.2580 XX= 149.1432 YX= -3.7322 ZX= 0.3927 XY= -1.2779 YY= 150.7613 ZY= -7.6164 XZ= -0.8339 YZ= -12.2802 ZZ= 151.5758 Eigenvalues: 140.7477 149.4006 161.3321 82 H Isotropic = 29.5000 Anisotropy = 15.9612 XX= 38.0967 YX= 2.7221 ZX= 6.2954 XY= 0.7422 YY= 26.1589 ZY= -1.0340 XZ= 4.4562 YZ= 1.3053 ZZ= 24.2445 Eigenvalues: 22.3516 26.0077 40.1408 83 C Isotropic = 166.5599 Anisotropy = 31.7644 XX= 173.3252 YX= -14.9632 ZX= -7.6771 XY= -18.1407 YY= 164.8332 ZY= 6.5395 XZ= -3.4885 YZ= -0.0136 ZZ= 161.5213 Eigenvalues: 151.9067 160.0369 187.7361 84 H Isotropic = 31.4897 Anisotropy = 7.3825 XX= 32.9546 YX= -2.9769 ZX= -1.0039 XY= -4.0265 YY= 29.2820 ZY= 2.4215 XZ= -0.3879 YZ= 3.7757 ZZ= 32.2324 Eigenvalues: 26.2064 31.8513 36.4113 85 H Isotropic = 31.6817 Anisotropy = 9.0135 XX= 32.0817 YX= -2.6015 ZX= 1.8381 XY= -2.7795 YY= 34.1663 ZY= -3.7710 XZ= 0.8714 YZ= -3.6782 ZZ= 28.7972 Eigenvalues: 26.8904 30.4640 37.6907 86 H Isotropic = 31.2722 Anisotropy = 10.1543 XX= 37.4739 YX= 1.0984 ZX= 2.5151 XY= -0.1592 YY= 28.7012 ZY= -1.0629 XZ= 2.3109 YZ= -0.6285 ZZ= 27.6416 Eigenvalues: 26.6569 29.1179 38.0418 87 C Isotropic = 159.7963 Anisotropy = 33.3840 XX= 150.0764 YX= -1.2718 ZX= -0.6917 XY= -0.5126 YY= 148.9507 ZY= 9.1530 XZ= -3.1770 YZ= 5.1674 ZZ= 180.3619 Eigenvalues: 147.3148 150.0218 182.0523 88 H Isotropic = 31.6942 Anisotropy = 8.8944 XX= 32.4713 YX= 2.5575 ZX= 2.9974 XY= 2.6387 YY= 29.3751 ZY= 2.8826 XZ= 3.7544 YZ= 1.4837 ZZ= 33.2362 Eigenvalues: 27.8792 29.5796 37.6238 89 H Isotropic = 31.2794 Anisotropy = 8.7334 XX= 29.9985 YX= 0.6977 ZX= 1.2806 XY= 0.3473 YY= 28.5026 ZY= -2.9922 XZ= 0.9067 YZ= -4.5618 ZZ= 35.3371 Eigenvalues: 26.5742 30.1624 37.1017 90 H Isotropic = 30.2470 Anisotropy = 5.9437 XX= 33.1203 YX= -2.1608 ZX= 2.2185 XY= -3.6380 YY= 25.7510 ZY= 2.4722 XZ= -0.2328 YZ= 0.7514 ZZ= 31.8698 Eigenvalues: 24.2952 32.2364 34.2095 91 C Isotropic = 50.1545 Anisotropy = 128.7679 XX= 111.9205 YX= -25.8605 ZX= 43.4265 XY= -18.1969 YY= -0.8485 ZY= -15.2983 XZ= 39.2767 YZ= -18.3446 ZZ= 39.3915 Eigenvalues: -7.5063 21.9700 135.9998 92 C Isotropic = 30.2572 Anisotropy = 190.9104 XX= 109.8281 YX= -44.6916 ZX= 83.2180 XY= -31.2104 YY= -20.4239 ZY= 9.2509 XZ= 76.8500 YZ= 4.3613 ZZ= 1.3674 Eigenvalues: -58.0871 -8.6721 157.5308 93 C Isotropic = 63.6592 Anisotropy = 164.6858 XX= 128.1058 YX= -13.9429 ZX= 81.5408 XY= -0.3076 YY= 49.7423 ZY= -39.4947 XZ= 80.0013 YZ= -24.9139 ZZ= 13.1296 Eigenvalues: -36.1974 53.7253 173.4497 94 H Isotropic = 25.7375 Anisotropy = 7.9357 XX= 23.2278 YX= 1.9759 ZX= -0.9319 XY= 1.3365 YY= 30.6378 ZY= -0.2927 XZ= -1.1998 YZ= -0.3321 ZZ= 23.3470 Eigenvalues: 22.0932 24.0914 31.0280 95 C Isotropic = 61.6061 Anisotropy = 169.8334 XX= 144.8619 YX= -13.4011 ZX= 50.5645 XY= -18.9459 YY= -29.4879 ZY= -35.3095 XZ= 50.9108 YZ= -33.3656 ZZ= 69.4443 Eigenvalues: -40.2383 50.2282 174.8283 96 H Isotropic = 25.6610 Anisotropy = 2.7760 XX= 24.6635 YX= -0.1715 ZX= -1.9770 XY= -0.2976 YY= 27.2652 ZY= 0.2131 XZ= -1.7469 YZ= 0.5416 ZZ= 25.0544 Eigenvalues: 22.9853 26.4861 27.5117 97 C Isotropic = 64.5678 Anisotropy = 167.4859 XX= 131.3291 YX= -43.7791 ZX= 65.3329 XY= -48.7769 YY= 18.2358 ZY= 32.4006 XZ= 76.1462 YZ= 18.0425 ZZ= 44.1383 Eigenvalues: -35.3279 52.8062 176.2250 98 H Isotropic = 25.4507 Anisotropy = 7.0763 XX= 23.6974 YX= -1.3913 ZX= -1.3818 XY= -1.8723 YY= 27.4452 ZY= 2.2979 XZ= -0.8243 YZ= 3.7874 ZZ= 25.2096 Eigenvalues: 23.0632 23.1208 30.1683 99 C Isotropic = 29.2188 Anisotropy = 195.6180 XX= 106.1839 YX= -22.4960 ZX= 86.5165 XY= -23.9781 YY= -4.6497 ZY= -19.2202 XZ= 93.5697 YZ= -18.4632 ZZ= -13.8779 Eigenvalues: -62.6569 -9.3176 159.6308 100 C Isotropic = 150.8158 Anisotropy = 16.1548 XX= 150.1739 YX= 8.2252 ZX= 0.6973 XY= 4.2910 YY= 153.1937 ZY= -5.8310 XZ= -1.7571 YZ= -9.3241 ZZ= 149.0798 Eigenvalues: 141.6346 149.2271 161.5857 101 H Isotropic = 30.1575 Anisotropy = 12.3144 XX= 25.6068 YX= -1.4737 ZX= -2.2742 XY= 0.7667 YY= 33.1686 ZY= 6.0624 XZ= 0.7766 YZ= 5.6231 ZZ= 31.6972 Eigenvalues: 25.4625 26.6430 38.3671 102 C Isotropic = 162.1493 Anisotropy = 34.2717 XX= 184.4940 YX= 0.8485 ZX= -3.9309 XY= -1.9396 YY= 153.8115 ZY= 0.2422 XZ= -4.4838 YZ= 4.9203 ZZ= 148.1423 Eigenvalues: 146.7699 154.6808 184.9971 103 H Isotropic = 31.7612 Anisotropy = 9.2715 XX= 33.6375 YX= 0.5829 ZX= 2.9494 XY= -1.3893 YY= 28.1988 ZY= 2.8360 XZ= 2.9876 YZ= 7.4685 ZZ= 33.4472 Eigenvalues: 24.6217 32.7196 37.9422 104 H Isotropic = 32.3789 Anisotropy = 8.0434 XX= 33.9070 YX= 2.9447 ZX= -4.6115 XY= 2.0677 YY= 31.0285 ZY= 0.1387 XZ= -3.6808 YZ= 0.6509 ZZ= 32.2012 Eigenvalues: 27.6588 31.7367 37.7411 105 H Isotropic = 31.9999 Anisotropy = 9.0634 XX= 33.0294 YX= -2.9425 ZX= -3.2143 XY= -2.3464 YY= 33.7088 ZY= 3.1038 XZ= -1.3202 YZ= 4.0512 ZZ= 29.2615 Eigenvalues: 27.1649 30.7926 38.0421 106 C Isotropic = 157.0689 Anisotropy = 39.7180 XX= 154.6243 YX= -9.1528 ZX= 10.9791 XY= 1.9436 YY= 138.1007 ZY= -0.3336 XZ= 13.1074 YZ= 0.2996 ZZ= 178.4818 Eigenvalues: 137.1713 150.4879 183.5476 107 H Isotropic = 31.2937 Anisotropy = 8.6874 XX= 27.7511 YX= -1.1057 ZX= 0.4508 XY= 0.0697 YY= 32.0946 ZY= 3.0911 XZ= -1.2327 YZ= 4.6250 ZZ= 34.0354 Eigenvalues: 27.6889 29.1069 37.0853 108 H Isotropic = 31.6126 Anisotropy = 8.3776 XX= 28.0262 YX= -0.2507 ZX= -0.8695 XY= 0.9001 YY= 30.5677 ZY= -1.8435 XZ= -1.7581 YZ= -2.5654 ZZ= 36.2440 Eigenvalues: 27.8211 29.8190 37.1977 109 H Isotropic = 31.3415 Anisotropy = 6.2365 XX= 34.8553 YX= -3.0800 ZX= 1.1266 XY= -0.4972 YY= 27.3664 ZY= 1.3764 XZ= 1.3111 YZ= 1.2030 ZZ= 31.8026 Eigenvalues: 26.5124 32.0128 35.4992 110 C Isotropic = 147.7115 Anisotropy = 12.5794 XX= 146.3810 YX= 1.8289 ZX= 0.3883 XY= 0.4333 YY= 141.5220 ZY= -2.1120 XZ= -5.0089 YZ= 6.9292 ZZ= 155.2315 Eigenvalues: 140.6923 146.3443 156.0978 111 H Isotropic = 27.9549 Anisotropy = 10.0070 XX= 27.6085 YX= -1.1426 ZX= -2.5924 XY= -0.3638 YY= 32.4475 ZY= -5.8336 XZ= -0.6875 YZ= -3.8758 ZZ= 23.8088 Eigenvalues: 21.1276 28.1109 34.6262 112 C Isotropic = 164.5271 Anisotropy = 26.6063 XX= 178.5479 YX= 9.1339 ZX= 2.8555 XY= 10.4721 YY= 156.4091 ZY= 0.0546 XZ= -2.1392 YZ= -1.9215 ZZ= 158.6243 Eigenvalues: 152.5284 158.7883 182.2647 113 H Isotropic = 31.0853 Anisotropy = 9.3294 XX= 33.5384 YX= 0.3541 ZX= 3.5328 XY= -0.4289 YY= 29.6440 ZY= -1.8774 XZ= 6.5001 YZ= -2.1286 ZZ= 30.0734 Eigenvalues: 25.8017 30.1493 37.3049 114 H Isotropic = 31.1277 Anisotropy = 7.3886 XX= 31.2720 YX= -0.3787 ZX= -4.2533 XY= -0.9418 YY= 28.7903 ZY= -1.3955 XZ= -2.9661 YZ= -0.0648 ZZ= 33.3209 Eigenvalues: 27.6907 29.6390 36.0535 115 H Isotropic = 31.0506 Anisotropy = 8.1171 XX= 28.6338 YX= 1.8483 ZX= -1.2534 XY= 0.5326 YY= 35.4822 ZY= -2.3081 XZ= -0.0544 YZ= -2.3462 ZZ= 29.0358 Eigenvalues: 28.0851 28.6046 36.4620 116 C Isotropic = 160.2753 Anisotropy = 37.8018 XX= 159.6789 YX= -1.1268 ZX= 20.4047 XY= -3.7627 YY= 149.4171 ZY= -4.9755 XZ= 16.1041 YZ= -2.4705 ZZ= 171.7297 Eigenvalues: 146.4648 148.8845 185.4765 117 H Isotropic = 31.5280 Anisotropy = 8.6680 XX= 29.8388 YX= -2.5910 ZX= 3.5011 XY= -2.0223 YY= 33.7301 ZY= -2.9817 XZ= 1.7276 YZ= -3.2515 ZZ= 31.0152 Eigenvalues: 27.7407 29.5367 37.3067 118 H Isotropic = 31.0160 Anisotropy = 9.8693 XX= 28.1947 YX= 0.0762 ZX= 1.6933 XY= -0.1506 YY= 27.3142 ZY= -0.2578 XZ= -0.2422 YZ= 0.3948 ZZ= 37.5391 Eigenvalues: 27.3116 28.1409 37.5955 119 H Isotropic = 30.4518 Anisotropy = 8.9425 XX= 33.7762 YX= 5.4541 ZX= 3.2279 XY= 3.6736 YY= 28.1568 ZY= -3.7290 XZ= 1.7907 YZ= -2.3847 ZZ= 29.4224 Eigenvalues: 23.1695 31.7724 36.4135 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Sat Jul 8 12:18:02 2017, MaxMem= 2147483648 cpu: 2028.0 (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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -423.96553-423.96552 -53.25630 -53.25630 -47.68309 Alpha occ. eigenvalues -- -47.68309 -47.68207 -47.68207 -47.68108 -47.68108 Alpha occ. eigenvalues -- -9.92536 -9.92535 -9.92203 -9.92201 -9.91907 Alpha occ. eigenvalues -- -9.91906 -9.91058 -9.91058 -9.90968 -9.90968 Alpha occ. eigenvalues -- -9.90897 -9.90897 -9.90807 -9.90806 -9.90739 Alpha occ. eigenvalues -- -9.90739 -9.90722 -9.90722 -9.90478 -9.90477 Alpha occ. eigenvalues -- -9.90414 -9.90413 -9.90325 -9.90324 -9.90236 Alpha occ. eigenvalues -- -9.90236 -9.89726 -9.89726 -9.89426 -9.89425 Alpha occ. eigenvalues -- -9.89323 -9.89323 -9.88795 -9.88794 -9.88774 Alpha occ. eigenvalues -- -9.88774 -9.88537 -9.88537 -9.88497 -9.88497 Alpha occ. eigenvalues -- -9.88447 -9.88446 -9.88399 -9.88399 -9.88248 Alpha occ. eigenvalues -- -9.88247 -9.88138 -9.88138 -6.72231 -6.72229 Alpha occ. eigenvalues -- -4.83484 -4.83483 -4.83136 -4.83136 -4.82817 Alpha occ. eigenvalues -- -4.82816 -1.50436 -1.50434 -1.50391 -1.50388 Alpha occ. eigenvalues -- -1.50104 -1.50103 -1.49854 -1.49851 -1.49794 Alpha occ. eigenvalues -- -1.49789 -0.79602 -0.79567 -0.78648 -0.78628 Alpha occ. eigenvalues -- -0.74515 -0.74497 -0.74073 -0.74069 -0.72099 Alpha occ. eigenvalues -- -0.72054 -0.71653 -0.71636 -0.68037 -0.67940 Alpha occ. eigenvalues -- -0.66819 -0.66792 -0.66128 -0.66112 -0.65538 Alpha occ. eigenvalues -- -0.65534 -0.62115 -0.62074 -0.61950 -0.61888 Alpha occ. eigenvalues -- -0.61784 -0.61743 -0.61522 -0.61506 -0.57739 Alpha occ. eigenvalues -- -0.57119 -0.57095 -0.57065 -0.56515 -0.56489 Alpha occ. eigenvalues -- -0.54807 -0.54767 -0.53701 -0.53549 -0.52763 Alpha occ. eigenvalues -- -0.52761 -0.49905 -0.49373 -0.48658 -0.48649 Alpha occ. eigenvalues -- -0.48297 -0.48248 -0.45403 -0.45334 -0.44468 Alpha occ. eigenvalues -- -0.43858 -0.43831 -0.43629 -0.43086 -0.42988 Alpha occ. eigenvalues -- -0.40527 -0.40520 -0.40265 -0.39998 -0.39956 Alpha occ. eigenvalues -- -0.39697 -0.39693 -0.39588 -0.39406 -0.39264 Alpha occ. eigenvalues -- -0.39205 -0.38895 -0.38712 -0.38455 -0.38013 Alpha occ. eigenvalues -- -0.37985 -0.37638 -0.37175 -0.36739 -0.36655 Alpha occ. eigenvalues -- -0.36550 -0.36372 -0.36344 -0.36171 -0.35288 Alpha occ. eigenvalues -- -0.35274 -0.35167 -0.34719 -0.34586 -0.34516 Alpha occ. eigenvalues -- -0.34416 -0.34406 -0.34293 -0.34174 -0.34091 Alpha occ. eigenvalues -- -0.33829 -0.33793 -0.33222 -0.33162 -0.32599 Alpha occ. eigenvalues -- -0.32598 -0.32417 -0.31834 -0.31648 -0.31546 Alpha occ. eigenvalues -- -0.31410 -0.31386 -0.30935 -0.30838 -0.30218 Alpha occ. eigenvalues -- -0.30173 -0.30050 -0.30039 -0.29921 -0.29919 Alpha occ. eigenvalues -- -0.29678 -0.29448 -0.29415 -0.29186 -0.29038 Alpha occ. eigenvalues -- -0.28753 -0.28701 -0.28691 -0.28365 -0.28305 Alpha occ. eigenvalues -- -0.27862 -0.27850 -0.27458 -0.27448 -0.26905 Alpha occ. eigenvalues -- -0.26099 -0.23966 -0.23058 -0.22437 -0.21999 Alpha occ. eigenvalues -- -0.21511 -0.21463 -0.20825 -0.20629 -0.20577 Alpha occ. eigenvalues -- -0.20504 -0.17421 -0.15494 Alpha virt. eigenvalues -- -0.08120 -0.04278 -0.04154 -0.03571 -0.03487 Alpha virt. eigenvalues -- -0.02904 -0.02755 -0.02526 -0.01909 -0.01880 Alpha virt. eigenvalues -- -0.01466 0.01249 0.01715 0.01828 0.02295 Alpha virt. eigenvalues -- 0.03210 0.03617 0.04012 0.04053 0.04467 Alpha virt. eigenvalues -- 0.04724 0.04995 0.05493 0.05538 0.05991 Alpha virt. eigenvalues -- 0.06287 0.06695 0.06939 0.07139 0.07275 Alpha virt. eigenvalues -- 0.07447 0.07592 0.07720 0.07838 0.08083 Alpha virt. eigenvalues -- 0.08128 0.08455 0.08723 0.08793 0.08988 Alpha virt. eigenvalues -- 0.09083 0.09334 0.09604 0.09668 0.10091 Alpha virt. eigenvalues -- 0.10340 0.10582 0.10872 0.11143 0.11181 Alpha virt. eigenvalues -- 0.11276 0.11310 0.11986 0.12130 0.12293 Alpha virt. eigenvalues -- 0.12417 0.12552 0.12733 0.12967 0.13116 Alpha virt. eigenvalues -- 0.13255 0.13383 0.13535 0.13559 0.13879 Alpha virt. eigenvalues -- 0.13976 0.14035 0.14216 0.14469 0.14469 Alpha virt. eigenvalues -- 0.14869 0.15060 0.15070 0.15332 0.15628 Alpha virt. eigenvalues -- 0.16136 0.16322 0.16338 0.16476 0.16655 Alpha virt. eigenvalues -- 0.16764 0.16782 0.17413 0.17782 0.18077 Alpha virt. eigenvalues -- 0.18226 0.18494 0.18546 0.18885 0.18896 Alpha virt. eigenvalues -- 0.19195 0.19222 0.19750 0.19779 0.20208 Alpha virt. eigenvalues -- 0.20369 0.21113 0.21274 0.21706 0.21982 Alpha virt. eigenvalues -- 0.22110 0.22173 0.22296 0.22628 0.22710 Alpha virt. eigenvalues -- 0.22947 0.22984 0.23068 0.23165 0.23606 Alpha virt. eigenvalues -- 0.23678 0.24648 0.24988 0.25044 0.25348 Alpha virt. eigenvalues -- 0.25437 0.25953 0.26026 0.26188 0.26215 Alpha virt. eigenvalues -- 0.26725 0.27104 0.27146 0.27628 0.27716 Alpha virt. eigenvalues -- 0.28374 0.28486 0.28684 0.29229 0.29285 Alpha virt. eigenvalues -- 0.29581 0.29840 0.30020 0.30053 0.30401 Alpha virt. eigenvalues -- 0.30685 0.30737 0.31167 0.31202 0.32103 Alpha virt. eigenvalues -- 0.32138 0.32663 0.32803 0.33308 0.33505 Alpha virt. eigenvalues -- 0.33881 0.34636 0.34770 0.34794 0.35030 Alpha virt. eigenvalues -- 0.35232 0.35560 0.35899 0.35975 0.36041 Alpha virt. eigenvalues -- 0.36196 0.36663 0.36857 0.37091 0.37146 Alpha virt. eigenvalues -- 0.37373 0.38092 0.38168 0.38547 0.38893 Alpha virt. eigenvalues -- 0.39401 0.39540 0.39758 0.39967 0.40236 Alpha virt. eigenvalues -- 0.40289 0.40295 0.40329 0.40739 0.40827 Alpha virt. eigenvalues -- 0.41428 0.41623 0.41784 0.42237 0.42427 Alpha virt. eigenvalues -- 0.42762 0.43034 0.43270 0.43275 0.43949 Alpha virt. eigenvalues -- 0.44353 0.45187 0.45229 0.45492 0.45567 Alpha virt. eigenvalues -- 0.45776 0.46105 0.46352 0.46465 0.46484 Alpha virt. eigenvalues -- 0.46682 0.46861 0.47371 0.47480 0.48116 Alpha virt. eigenvalues -- 0.48152 0.48289 0.48769 0.48938 0.49094 Alpha virt. eigenvalues -- 0.49378 0.49442 0.49519 0.49836 0.49976 Alpha virt. eigenvalues -- 0.50471 0.50513 0.50769 0.50939 0.51196 Alpha virt. eigenvalues -- 0.51263 0.51408 0.51687 0.52022 0.52089 Alpha virt. eigenvalues -- 0.52292 0.52887 0.52977 0.53159 0.53457 Alpha virt. eigenvalues -- 0.53748 0.53895 0.54157 0.54372 0.54407 Alpha virt. eigenvalues -- 0.54602 0.54734 0.54806 0.54977 0.55301 Alpha virt. eigenvalues -- 0.55678 0.55851 0.55877 0.56243 0.56368 Alpha virt. eigenvalues -- 0.56763 0.56891 0.56914 0.57286 0.57378 Alpha virt. eigenvalues -- 0.57613 0.57954 0.58072 0.58074 0.58419 Alpha virt. eigenvalues -- 0.58529 0.58737 0.58843 0.59211 0.59217 Alpha virt. eigenvalues -- 0.59532 0.59668 0.59820 0.60169 0.60220 Alpha virt. eigenvalues -- 0.60580 0.60774 0.60907 0.61028 0.61284 Alpha virt. eigenvalues -- 0.61395 0.61657 0.61693 0.62241 0.62348 Alpha virt. eigenvalues -- 0.62478 0.62589 0.63033 0.63077 0.63313 Alpha virt. eigenvalues -- 0.63389 0.63863 0.63883 0.64058 0.64640 Alpha virt. eigenvalues -- 0.64738 0.64931 0.64997 0.65066 0.65395 Alpha virt. eigenvalues -- 0.65706 0.65863 0.66039 0.66226 0.66304 Alpha virt. eigenvalues -- 0.66578 0.66586 0.67122 0.67513 0.67673 Alpha virt. eigenvalues -- 0.67921 0.68344 0.68529 0.68573 0.69632 Alpha virt. eigenvalues -- 0.69703 0.70080 0.70178 0.70238 0.70937 Alpha virt. eigenvalues -- 0.70993 0.71370 0.71403 0.71806 0.72584 Alpha virt. eigenvalues -- 0.72934 0.73609 0.74004 0.74707 0.75321 Alpha virt. eigenvalues -- 0.75452 0.75653 0.76074 0.76398 0.77285 Alpha virt. eigenvalues -- 0.77289 0.77508 0.78302 0.79012 0.79094 Alpha virt. eigenvalues -- 0.79324 0.79337 0.80231 0.80652 0.81130 Alpha virt. eigenvalues -- 0.81172 0.81630 0.82269 0.82298 0.82844 Alpha virt. eigenvalues -- 0.83172 0.83587 0.84271 0.84488 0.84911 Alpha virt. eigenvalues -- 0.84934 0.86007 0.86262 0.87194 0.87611 Alpha virt. eigenvalues -- 0.87825 0.87890 0.88244 0.88890 0.90431 Alpha virt. eigenvalues -- 0.91249 0.91355 0.91543 0.92076 0.92762 Alpha virt. eigenvalues -- 0.93234 0.93305 0.93817 0.94791 0.95319 Alpha virt. eigenvalues -- 0.95419 0.95794 0.95833 0.97355 0.97591 Alpha virt. eigenvalues -- 0.97921 0.98449 1.00000 1.00066 1.00549 Alpha virt. eigenvalues -- 1.01041 1.01146 1.01987 1.02827 1.03784 Alpha virt. eigenvalues -- 1.04484 1.04857 1.05311 1.06106 1.06159 Alpha virt. eigenvalues -- 1.06821 1.07240 1.07726 1.08595 1.09193 Alpha virt. eigenvalues -- 1.09924 1.10142 1.10814 1.12039 1.12920 Alpha virt. eigenvalues -- 1.13314 1.13712 1.14990 1.15343 1.16070 Alpha virt. eigenvalues -- 1.18622 1.18829 1.20180 1.22807 1.23916 Alpha virt. eigenvalues -- 1.24122 1.25796 1.28324 1.28648 1.28721 Alpha virt. eigenvalues -- 1.29558 1.64412 1.66685 1.74098 1.78102 Alpha virt. eigenvalues -- 1.78808 1.87063 2.03065 2.03366 2.12573 Alpha virt. eigenvalues -- 2.13255 2.16252 2.16272 2.16749 2.17159 Alpha virt. eigenvalues -- 2.17602 2.17678 2.18160 2.18193 2.18707 Alpha virt. eigenvalues -- 2.18925 2.19773 2.19970 2.20180 2.20533 Alpha virt. eigenvalues -- 2.20942 2.21302 2.21372 2.21720 2.21885 Alpha virt. eigenvalues -- 2.22260 2.22523 2.22561 2.23003 2.23097 Alpha virt. eigenvalues -- 2.23436 2.23725 2.23924 2.24166 2.24178 Alpha virt. eigenvalues -- 2.24849 2.24989 2.25007 2.25441 2.25971 Alpha virt. eigenvalues -- 2.26028 2.26502 2.26981 2.27149 2.27532 Alpha virt. eigenvalues -- 2.27807 2.28013 2.29010 2.29318 2.29625 Alpha virt. eigenvalues -- 2.30046 2.30064 2.30551 2.31542 2.31801 Alpha virt. eigenvalues -- 2.32310 2.32496 2.32556 2.33186 2.33871 Alpha virt. eigenvalues -- 2.36237 2.36301 2.37059 2.37870 2.38220 Alpha virt. eigenvalues -- 2.38863 2.39333 2.39730 2.42612 2.42699 Alpha virt. eigenvalues -- 2.44795 2.44986 2.45702 2.45961 2.47526 Alpha virt. eigenvalues -- 2.50365 2.51121 2.52101 2.52444 2.54144 Alpha virt. eigenvalues -- 2.54179 2.55548 2.57149 2.58995 2.60391 Alpha virt. eigenvalues -- 2.61046 2.61473 2.62993 2.63313 2.64230 Alpha virt. eigenvalues -- 2.64810 2.65249 2.65977 2.66031 2.66534 Alpha virt. eigenvalues -- 2.68171 2.68241 2.69265 2.70003 2.70650 Alpha virt. eigenvalues -- 2.71410 2.72786 2.74526 2.75310 2.76089 Alpha virt. eigenvalues -- 2.77161 2.77728 2.78307 2.80211 2.80336 Alpha virt. eigenvalues -- 2.80386 2.80719 2.81207 2.81751 2.82128 Alpha virt. eigenvalues -- 2.82546 2.83202 2.83341 2.83896 2.84371 Alpha virt. eigenvalues -- 2.84550 2.84684 2.85013 2.85183 2.85287 Alpha virt. eigenvalues -- 2.86858 2.86962 2.87007 2.88079 2.88177 Alpha virt. eigenvalues -- 2.88448 2.88557 2.89058 2.89573 2.89714 Alpha virt. eigenvalues -- 2.89722 2.90735 2.91168 2.91335 2.91819 Alpha virt. eigenvalues -- 2.92248 2.92524 2.92632 2.93218 2.93638 Alpha virt. eigenvalues -- 2.93658 2.94147 2.95091 2.95206 2.95314 Alpha virt. eigenvalues -- 2.96103 2.96490 2.96635 2.96919 2.97499 Alpha virt. eigenvalues -- 2.97961 2.98058 2.98999 2.99235 2.99658 Alpha virt. eigenvalues -- 3.00070 3.01080 3.01269 3.01651 3.01903 Alpha virt. eigenvalues -- 3.02608 3.02726 3.02959 3.03068 3.03258 Alpha virt. eigenvalues -- 3.04563 3.04610 3.04738 3.04970 3.05387 Alpha virt. eigenvalues -- 3.06362 3.06863 3.07087 3.07495 3.07964 Alpha virt. eigenvalues -- 3.08174 3.09222 3.09568 3.09721 3.10169 Alpha virt. eigenvalues -- 3.10558 3.10891 3.11223 3.11385 3.12121 Alpha virt. eigenvalues -- 3.12155 3.12747 3.14004 3.14420 3.14476 Alpha virt. eigenvalues -- 3.15551 3.15687 3.15852 3.16516 3.16646 Alpha virt. eigenvalues -- 3.16905 3.17322 3.19658 3.20244 3.20987 Alpha virt. eigenvalues -- 3.21300 3.22332 3.22590 3.23255 3.23340 Alpha virt. eigenvalues -- 3.23863 3.24750 3.26665 3.27073 3.27909 Alpha virt. eigenvalues -- 3.28401 3.30345 3.30859 3.31907 3.32923 Alpha virt. eigenvalues -- 3.38891 3.39711 3.41414 3.42317 6.04273 Alpha virt. eigenvalues -- 6.07901 6.16728 6.19637 6.20748 6.27734 Alpha virt. eigenvalues -- 6.38802 6.42277 14.53498 23.02991 23.04821 Alpha virt. eigenvalues -- 23.05959 23.06527 23.24715 23.25041 23.25181 Alpha virt. eigenvalues -- 23.25783 23.27070 23.27771 23.28129 23.29370 Alpha virt. eigenvalues -- 23.30946 23.31112 23.32217 23.33198 23.33501 Alpha virt. eigenvalues -- 23.33727 23.33952 23.34417 23.37740 23.38459 Alpha virt. eigenvalues -- 23.38861 23.39055 23.39362 23.40394 23.40931 Alpha virt. eigenvalues -- 23.41304 23.47575 23.48598 23.48602 23.48850 Alpha virt. eigenvalues -- 23.48997 23.49574 23.49707 23.50377 23.51926 Alpha virt. eigenvalues -- 23.53004 23.53415 23.53574 23.55220 23.56318 Alpha virt. eigenvalues -- 23.56944 23.57644 23.73953 23.74141 23.75346 Alpha virt. eigenvalues -- 23.75540 47.56494 47.60292 242.21878 242.24520 Alpha virt. eigenvalues -- 242.33479 242.35578 242.37424 242.44740 900.29477 Alpha virt. eigenvalues -- 900.34149 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.560944 2 As 0.451475 3 As 0.451414 4 C -0.385993 5 C 0.082132 6 C -0.093676 7 H 0.134348 8 C -0.153617 9 H 0.125234 10 C -0.083547 11 H 0.132981 12 C 0.056712 13 C -0.376800 14 H 0.211613 15 C -0.491338 16 H 0.177219 17 H 0.183405 18 H 0.162973 19 C -0.511983 20 H 0.167274 21 H 0.181008 22 H 0.204945 23 C -0.398267 24 H 0.255005 25 C -0.511226 26 H 0.174295 27 H 0.172028 28 H 0.169292 29 C -0.482532 30 H 0.169173 31 H 0.167197 32 H 0.196705 33 C -0.608373 34 C 0.109904 35 C -0.096638 36 H 0.142192 37 C -0.150516 38 H 0.130831 39 C -0.085254 40 H 0.137863 41 C 0.107362 42 C -0.390108 43 H 0.253937 44 C -0.502239 45 H 0.247042 46 H 0.169347 47 H 0.157942 48 C -0.487109 49 H 0.164035 50 H 0.174125 51 H 0.185513 52 C -0.375275 53 H 0.242688 54 C -0.517991 55 H 0.232591 56 H 0.176224 57 H 0.160992 58 C -0.505868 59 H 0.164193 60 H 0.165483 61 H 0.230632 62 C -0.386046 63 C 0.082128 64 C -0.093666 65 H 0.134341 66 C -0.153606 67 H 0.125234 68 C -0.083560 69 H 0.132969 70 C 0.056782 71 C -0.376777 72 H 0.211583 73 C -0.491344 74 H 0.177224 75 H 0.183395 76 H 0.162981 77 C -0.512020 78 H 0.167270 79 H 0.180989 80 H 0.205019 81 C -0.398307 82 H 0.255063 83 C -0.511213 84 H 0.174304 85 H 0.172032 86 H 0.169283 87 C -0.482556 88 H 0.169163 89 H 0.167203 90 H 0.196718 91 C -0.608280 92 C 0.109953 93 C -0.096665 94 H 0.142181 95 C -0.150498 96 H 0.130827 97 C -0.085276 98 H 0.137854 99 C 0.107322 100 C -0.390134 101 H 0.253936 102 C -0.502219 103 H 0.247002 104 H 0.169344 105 H 0.157945 106 C -0.487124 107 H 0.164038 108 H 0.174125 109 H 0.185509 110 C -0.375256 111 H 0.242687 112 C -0.517999 113 H 0.232580 114 H 0.176212 115 H 0.160992 116 C -0.505914 117 H 0.164186 118 H 0.165470 119 H 0.230694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.560944 2 As 0.451475 3 As 0.451414 4 C -0.385993 5 C 0.082132 6 C 0.040672 8 C -0.028384 10 C 0.049433 12 C 0.056712 13 C -0.165187 15 C 0.032258 19 C 0.041244 23 C -0.143262 25 C 0.004390 29 C 0.050544 33 C -0.608373 34 C 0.109904 35 C 0.045555 37 C -0.019684 39 C 0.052608 41 C 0.107362 42 C -0.136171 44 C 0.072091 48 C 0.036565 52 C -0.132587 54 C 0.051816 58 C 0.054439 62 C -0.386046 63 C 0.082128 64 C 0.040675 66 C -0.028372 68 C 0.049409 70 C 0.056782 71 C -0.165194 73 C 0.032255 77 C 0.041259 81 C -0.143244 83 C 0.004406 87 C 0.050530 91 C -0.608280 92 C 0.109953 93 C 0.045516 95 C -0.019670 97 C 0.052579 99 C 0.107322 100 C -0.136198 102 C 0.072071 106 C 0.036548 110 C -0.132569 112 C 0.051785 116 C 0.054436 Electronic spatial extent (au): = 31450.5757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0010 Z= -1.5129 Tot= 1.5129 Quadrupole moment (field-independent basis, Debye-Ang): XX= -350.9391 YY= -338.5401 ZZ= -351.5026 XY= -2.1331 XZ= 0.0010 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9451 YY= 8.4538 ZZ= -4.5086 XY= -2.1331 XZ= 0.0010 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0368 YYY= 0.0387 ZZZ= -31.5804 XYY= 0.0013 XXY= 0.0179 XXZ= -33.9111 XZZ= -0.0053 YZZ= 0.0039 YYZ= -39.7558 XYZ= -13.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23961.3112 YYYY= -11850.3669 ZZZZ= -7403.0727 XXXY= 217.2448 XXXZ= 0.0780 YYYX= -30.8983 YYYZ= -0.0299 ZZZX= -0.0155 ZZZY= -0.0050 XXYY= -6163.3937 XXZZ= -5348.3167 YYZZ= -3202.5430 XXYZ= -0.0194 YYXZ= 0.0183 ZZXY= -37.0077 N-N= 9.620703411804D+03 E-N=-3.428337478193D+04 KE= 6.331258662443D+03 Leave Link 601 at Sat Jul 8 12:18:03 2017, MaxMem= 2147483648 cpu: 6.3 (Enter /share/apps/Gaussian/g09/l9999.exe) 1\1\GINC-COMPUTE-0-24\SP\RB97D\Gen\C48H68As2Sn1\B0246000\08-Jul-2017\0 \\#p nmr b97d/gen pseudo=read geom=checkpoint\\dipp2as2sn\\0,1\Sn,0,11 .5238357403,4.5176675534,3.4124508389\As,0,9.898618164,4.0921668496,5. 5474228869\As,0,12.9012679175,6.2499812866,4.9879334388\C,0,8.95068766 6,2.3293198356,5.3879710041\C,0,9.6472121956,1.1364225469,5.0648300258 \C,0,8.9423512348,-0.078060389,5.0420878243\H,0,9.4678217683,-0.990112 3931,4.7655294537\C,0,7.5920702482,-0.1382675183,5.368462929\H,0,7.061 9244625,-1.0892772444,5.3425108711\C,0,6.927056023,1.0257775013,5.7499 007633\H,0,5.878533353,0.9682356225,6.0319132862\C,0,7.5817090662,2.26 41317383,5.7745409222\C,0,11.1320956902,1.085623656,4.7050664067\H,0,1 1.5951688555,2.03807536,4.9815016908\C,0,11.9023132207,0.0021722419,5. 4858300808\H,0,11.757782175,0.1198734957,6.5668180765\H,0,12.973571707 6,0.0900543469,5.2653403106\H,0,11.577049859,-1.0077197552,5.203489166 7\C,0,11.323935679,0.8852576172,3.1877130133\H,0,10.9270197459,-0.0932 51049,2.8832094865\H,0,12.3909535688,0.9258889839,2.9284991965\H,0,10. 7986145379,1.6567866706,2.6112067112\C,0,6.8259120867,3.4859362007,6.3 034717986\H,0,7.2032839355,4.3766875405,5.7892622633\C,0,5.3030997482, 3.4638097251,6.0750442656\H,0,5.0478957024,3.2800408351,5.0240842657\H ,0,4.8824575104,4.4348817648,6.3668555624\H,0,4.8124514244,2.695548995 2,6.687842973\C,0,7.1184961209,3.6452354483,7.8126815055\H,0,6.7341069 926,2.7730234314,8.3595064836\H,0,6.6284925396,4.5466128005,8.20710014 82\H,0,8.1960993674,3.7243279745,7.998969591\C,0,8.9233288204,5.330621 2299,4.2435011166\C,0,8.3132562844,4.9326497514,3.0119243204\C,0,7.647 4611834,5.8984715667,2.2374615433\H,0,7.1639919942,5.5851053396,1.3141 391602\C,0,7.6032542603,7.2331211115,2.6172445708\H,0,7.0830760133,7.9 640638158,1.9998383689\C,0,8.2441768632,7.6336127044,3.7898293729\H,0, 8.2205931397,8.6816946733,4.0772907307\C,0,8.9077058303,6.71455866,4.6 087323517\C,0,8.3244992297,3.5078540447,2.4625414926\H,0,8.9763875237, 2.8985911786,3.0918398675\C,0,6.9170931632,2.8821974633,2.5115938581\H ,0,6.5203529333,2.8844038701,3.5291101712\H,0,6.9550299966,1.842151816 ,2.1615046672\H,0,6.2291963416,3.4433015381,1.8636716652\C,0,8.8688620 064,3.4368971844,1.0195998304\H,0,8.1983560048,3.9456841912,0.31470037 51\H,0,8.9487415991,2.3864101587,0.7088358049\H,0,9.8614568781,3.89889 08977,0.9426039199\C,0,9.5144724546,7.2216140025,5.9155336845\H,0,10.2 916411337,6.517475216,6.2278596917\C,0,10.1998178583,8.5942426589,5.80 21848648\H,0,10.9333448258,8.6072144428,4.9878555569\H,0,10.7258232652 ,8.8128605823,6.7403714679\H,0,9.4773111294,9.4032917307,5.6294624684\ C,0,8.4324127725,7.2293906963,7.0144873723\H,0,7.620407915,7.919348046 2,6.7448981664\H,0,8.8623240604,7.5546717629,7.9721697094\H,0,8.008908 0667,6.2270343984,7.1469329806\C,0,13.9343562662,7.5651451758,3.876786 4622\C,0,13.3316701491,8.2648678702,2.7998713232\C,0,14.0844457654,9.2 275752499,2.1078921994\H,0,13.6341697712,9.7444892782,1.2626151208\C,0 ,15.3877467526,9.5347358458,2.4826588899\H,0,15.9565498175,10.28258865 92,1.9319087045\C,0,15.9534836001,8.8925451767,3.5827885852\H,0,16.962 606382,9.1572824885,3.8890896954\C,0,15.2493085934,7.9144823639,4.2970 889494\C,0,11.9034990936,8.0176979309,2.3139551992\H,0,11.3713661951,7 .427998333,3.0670056867\C,0,11.0919768624,9.3180009465,2.1487310793\H, 0,11.1017878389,9.9069752233,3.0740919154\H,0,10.0518229632,9.06691223 39,1.9059038981\H,0,11.490561068,9.9432421334,1.3390478169\C,0,11.9019 871032,7.2184735855,0.9946469096\H,0,12.3727553998,7.808190446,0.19567 11191\H,0,10.8726060388,6.9800238368,0.6931773868\H,0,12.4595213742,6. 278840914,1.0938240397\C,0,15.8851857016,7.3230401215,5.557909075\H,0, 15.5343844639,6.2914895945,5.6721601713\C,0,17.4239008921,7.2609407491 ,5.5484691561\H,0,17.8093353176,6.7587398002,4.6525639353\H,0,17.76576 65393,6.7030590318,6.4299231269\H,0,17.8703655911,8.2631704122,5.60030 89048\C,0,15.4092603626,8.1287419053,6.7879624574\H,0,15.7625165721,9. 1664756918,6.7115014847\H,0,15.8105488985,7.6920464438,7.713387889\H,0 ,14.3147995356,8.138641788,6.8530589122\C,0,13.9717452864,4.5106403547 ,4.8698971043\C,0,14.7395004436,4.0777063168,3.7427468245\C,0,15.45160 58962,2.8686809405,3.8265994705\H,0,16.0536292607,2.5568339497,2.97526 04834\C,0,15.3950894119,2.0666540906,4.9584308226\H,0,15.9539627054,1. 132837861,4.9996858923\C,0,14.6037256972,2.4595631288,6.0380032902\H,0 ,14.5496436084,1.8225904451,6.9172173229\C,0,13.8864864484,3.659866982 8,6.017852387\C,0,14.8527844127,4.845729298,2.4277226378\H,0,14.156903 9682,5.6866331612,2.4561441924\C,0,16.2693079137,5.4231967768,2.241628 9671\H,0,16.5423007715,6.0732601541,3.0756908849\H,0,16.3164176237,6.0 143860435,1.317522012\H,0,17.0051069382,4.6097285996,2.1730189762\C,0, 14.4865659459,3.9775828336,1.2047537745\H,0,15.2140008726,3.1685900874 ,1.0574531992\H,0,14.4879342685,4.5997416153,0.2995499299\H,0,13.49167 92373,3.5277215216,1.31619694\C,0,13.1086024829,4.0548793738,7.2716136 036\H,0,12.3297631013,4.7664604711,6.981025313\C,0,12.3850804427,2.884 7562449,7.9600575045\H,0,11.7533931484,2.335412989,7.2525670299\H,0,11 .7429029855,3.2780664999,8.7585492978\H,0,13.0886199361,2.1761307264,8 .4175293807\C,0,14.0515231343,4.7804734512,8.2529473721\H,0,14.8604591 94,4.1081242559,8.5717507928\H,0,13.4980586206,5.1067296396,9.14458491 18\H,0,14.4975494796,5.6627325516,7.7793331978\\Version=ES64L-G09RevD. 01\State=1-A\HF=-6346.1100234\RMSD=9.735e-09\Dipole=0.0371732,-0.19720 53,-0.5603714\Quadrupole=1.1401082,1.3922981,-2.5324063,-4.4677753,1.8 755686,-1.9702793\PG=C01 [X(C48H68As2Sn1)]\\@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 1 hours 18 minutes 18.9 seconds. File lengths (MBytes): RWF= 489 Int= 0 D2E= 0 Chk= 543 Scr= 1 Normal termination of Gaussian 09 at Sat Jul 8 12:18:03 2017.