/usr/local/Chem-Apps/rung09_e01 Entering Gaussian System, Link 0=/usr/local/Chem-Apps/Gaussian/g09_e01/g09 Initial command: /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe "/scratch/kji/LSF_104296/Gau-15013.inp" -scrdir="/scratch/kji/LSF_104296/" Entering Link 1 = /usr/local/Chem-Apps/Gaussian/g09_e01/l1.exe PID= 15017. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015, 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 E.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-G09RevE.01 30-Nov-2015 30-Jun-2016 ****************************************** %chk=mespsi_pyr_6311g.chk %mem=16GB %nprocshared=8 Will use up to 8 processors via shared memory. Default route: CacheSize=163840 -------------------------------------------------------- #p opt b97d/6-311g(2d,p)/auto guess=read geom=checkpoint -------------------------------------------------------- 1/4=163840,14=-1,18=20,19=15,26=3,29=2,38=1/1,3; 2/4=163840,9=110,12=2,40=1/2; 3/4=163840,5=4,6=6,7=102,11=2,14=-4,16=1,25=1,30=1,71=1,74=-42,82=28,116=-2/1,2,3; 4/4=163840,5=1/1; 5/4=163840,5=2,38=6/2; 6/4=163840,7=2,8=2,9=2,10=2,28=1/1; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(2); 2/4=163840,9=110/2; 99/4=163840/99; 2/4=163840,9=110/2; 3/4=163840,5=4,6=6,7=102,11=2,14=-2,16=1,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4/4=163840,5=5,16=3,69=1/1; 5/4=163840,5=2,38=5/2; 7/4=163840/1,2,3,16; 1/4=163840,14=-1,18=20,19=15,26=3/3(-5); 2/4=163840,9=110/2; 6/4=163840,7=2,8=2,9=2,10=2,19=2,28=1/1; 99/4=163840,9=1/99; Leave Link 1 at Thu Jun 30 16:59:13 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l101.exe) --------------- mespsi_pyr_321g --------------- Structure from the checkpoint file: "mespsi_pyr_6311g.chk" Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. P,0,1.6790090042,0.4012075187,0.9257292094 P,0,-1.6914793855,-0.397879369,0.9085933323 C,0,3.0553090821,1.229440959,0.0085177693 C,0,4.3912799539,0.7784587983,0.2129518075 C,0,5.4528360281,1.4352392973,-0.4322650106 H,0,6.4738815526,1.0780018558,-0.2769863648 C,0,5.2249070379,2.5501226013,-1.2515058557 C,0,3.916241436,3.032901347,-1.3942643236 H,0,3.7353554247,3.9281354045,-1.9944849237 C,0,2.8290283507,2.397444687,-0.7701911361 C,0,4.7150292149,-0.4022176407,1.1192699764 H,0,4.4059863624,-1.3533686273,0.6569250083 C,0,1.4441314952,3.0089415958,-0.943873526 H,0,0.8704159108,3.0097954045,-0.0052571448 C,0,1.8267011489,-1.4151297616,0.4947516231 C,0,1.3812487549,-2.3356816107,1.5018118905 C,0,1.2914986892,-3.7013106867,1.2174137704 H,0,0.9441665618,-4.3859680742,1.994366816 C,0,1.641421135,-4.2049919963,-0.0480688491 C,0,2.1317393607,-3.3270829566,-1.0168142309 H,0,2.4336782808,-3.7167574024,-1.991250381 C,0,2.2428332127,-1.9409649036,-0.7769857631 C,0,1.0176525113,-1.8598822916,2.9011514431 H,0,0.1152366091,-1.2290813275,2.8708609484 C,0,2.887453482,-1.1068636052,-1.8784659302 H,0,2.3825850888,-0.1441663349,-2.0313496593 C,0,-3.0577586032,-1.2287267608,-0.0211520699 C,0,-4.3958506424,-0.7771279753,0.1673956313 C,0,-5.4503513336,-1.4357699983,-0.4874302488 H,0,-6.4730110922,-1.0780666081,-0.3443295714 C,0,-5.2135652964,-2.5530409887,-1.3008782747 C,0,-3.9034436274,-3.0362632794,-1.4279589987 H,0,-3.7160710752,-3.9332514813,-2.02355376 C,0,-2.823064919,-2.3990103726,-0.793936577 C,0,-4.7294020726,0.4061856925,1.0666930733 H,0,-4.4152949207,1.3559836362,0.6049820381 C,0,-1.4363914899,-3.0110430693,-0.9506987344 H,0,-0.8730230298,-3.0093004782,-0.0058335441 C,0,-1.834378364,1.4172165429,0.4707705183 C,0,-1.3998759453,2.3406818066,1.4799404579 C,0,-1.3069940902,3.7054842328,1.1925819887 H,0,-0.9681186374,4.3923821771,1.9712885356 C,0,-1.6431034547,4.2054956981,-0.0780872024 C,0,-2.1228806406,3.3247816704,-1.0495621474 H,0,-2.4141791033,3.7116415124,-2.0283487975 C,0,-2.2366380986,1.9393676012,-0.8069425181 C,0,-1.051521955,1.8689349834,2.8845200084 H,0,-0.1488635245,1.2380310982,2.865854225 C,0,-2.869287868,1.1021030976,-1.9129586459 H,0,-2.3628313254,0.1389680513,-2.0575940559 Si,0,0.0021923055,-0.0005428819,-0.6348009958 H,0,-3.9157538486,0.8721466889,-1.6567054298 H,0,-2.8437073014,1.6618207418,-2.8615332379 H,0,1.5336092972,4.051400453,-1.2919286089 H,0,0.8520631375,2.4503855688,-1.6885886382 H,0,3.9310744206,-0.87612866,-1.6115343823 H,0,2.8721772621,-1.6692974802,-2.8256550422 H,0,-5.8141851299,0.4431478038,1.2591988985 H,0,-4.199926297,0.3229437384,2.0315189391 H,0,-1.5221091081,-4.0544610762,-1.2968200293 H,0,-0.8361276214,-2.4545842255,-1.6904066181 H,0,-0.8634142524,2.7338367612,3.5409514519 H,0,-1.8767564106,1.2675024996,3.3009801552 H,0,5.7976505451,-0.4385700504,1.3236925738 H,0,4.1750684951,-0.3161985973,2.078021441 H,0,0.8224478076,-2.7228877629,3.5580066193 H,0,1.8383022161,-1.2572000953,3.3248013415 C,0,6.3809370529,3.2244202029,-1.9749663068 H,0,6.5611177185,2.734560851,-2.948422615 H,0,6.1600670282,4.2877566033,-2.1634982057 H,0,7.3082872486,3.1569895132,-1.3826826113 C,0,-6.3616507182,-3.2294429723,-2.0349468828 H,0,-6.530475304,-2.7431098835,-3.0122006508 H,0,-6.1392120602,-4.2935787671,-2.2170236692 H,0,-7.2956443659,-3.1593668706,-1.4535120655 C,0,1.4428553375,-5.6772393961,-0.3628024985 H,0,0.385148288,-5.8594772264,-0.6241211059 H,0,2.0671985347,-5.9885550907,-1.2153365562 H,0,1.6909194014,-6.3044259789,0.5090686831 C,0,-1.4410336532,5.6768144401,-0.3949234404 H,0,-2.0560039347,5.9856574638,-1.2551353815 H,0,-1.6985622135,6.3065540286,0.4723490756 H,0,-0.3805222713,5.8582487273,-0.6452091231 Recover connectivity data from disk. NAtoms= 83 NQM= 83 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 31 31 12 12 12 1 12 12 1 12 AtmWgt= 30.9737634 30.9737634 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 1 1 0 0 0 1 0 0 1 0 AtZEff= -12.9400000 -12.9400000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 1.1316000 1.1316000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 AtZNuc= 15.0000000 15.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 12 1 12 12 12 1 12 12 AtmWgt= 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 1 0 1 0 0 0 1 0 0 AtZEff= -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -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 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 1 12 12 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 0 0 0 1 AtZEff= -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 1 12 12 1 12 1 12 12 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 NucSpn= 0 0 1 0 0 1 0 1 0 0 AtZEff= -3.6000000 -3.6000000 -1.0000000 -3.6000000 -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 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 12 1 12 12 1 12 12 1 12 1 AtmWgt= 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 0 0 1 0 0 1 0 1 AtZEff= -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 28 1 1 1 1 1 1 1 1 1 AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 1 1 1 1 1 1 AtZEff= -12.2500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 1 1 1 1 1 12 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 0 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 Atom 71 72 73 74 75 76 77 78 79 80 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 81 82 83 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Jun 30 16:59:16 2016, MaxMem= 2147483648 cpu: 19.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8497 estimate D2E/DX2 ! ! R2 R(1,15) 1.8726 estimate D2E/DX2 ! ! R3 R(1,51) 2.3256 estimate D2E/DX2 ! ! R4 R(2,27) 1.8497 estimate D2E/DX2 ! ! R5 R(2,39) 1.8726 estimate D2E/DX2 ! ! R6 R(2,51) 2.3256 estimate D2E/DX2 ! ! R7 R(3,4) 1.4248 estimate D2E/DX2 ! ! R8 R(3,10) 1.4219 estimate D2E/DX2 ! ! R9 R(4,5) 1.4052 estimate D2E/DX2 ! ! R10 R(4,11) 1.5232 estimate D2E/DX2 ! ! R11 R(5,6) 1.0928 estimate D2E/DX2 ! ! R12 R(5,7) 1.4022 estimate D2E/DX2 ! ! R13 R(7,8) 1.4022 estimate D2E/DX2 ! ! R14 R(7,68) 1.5213 estimate D2E/DX2 ! ! R15 R(8,9) 1.0929 estimate D2E/DX2 ! ! R16 R(8,10) 1.4055 estimate D2E/DX2 ! ! R17 R(10,13) 1.5238 estimate D2E/DX2 ! ! R18 R(11,12) 1.1018 estimate D2E/DX2 ! ! R19 R(11,64) 1.1024 estimate D2E/DX2 ! ! R20 R(11,65) 1.1037 estimate D2E/DX2 ! ! R21 R(13,14) 1.1001 estimate D2E/DX2 ! ! R22 R(13,54) 1.1027 estimate D2E/DX2 ! ! R23 R(13,55) 1.1032 estimate D2E/DX2 ! ! R24 R(15,16) 1.4353 estimate D2E/DX2 ! ! R25 R(15,22) 1.4377 estimate D2E/DX2 ! ! R26 R(16,17) 1.3978 estimate D2E/DX2 ! ! R27 R(16,23) 1.5221 estimate D2E/DX2 ! ! R28 R(17,18) 1.0923 estimate D2E/DX2 ! ! R29 R(17,19) 1.4063 estimate D2E/DX2 ! ! R30 R(19,20) 1.3963 estimate D2E/DX2 ! ! R31 R(19,76) 1.5186 estimate D2E/DX2 ! ! R32 R(20,21) 1.092 estimate D2E/DX2 ! ! R33 R(20,22) 1.4111 estimate D2E/DX2 ! ! R34 R(22,25) 1.5246 estimate D2E/DX2 ! ! R35 R(23,24) 1.1014 estimate D2E/DX2 ! ! R36 R(23,66) 1.102 estimate D2E/DX2 ! ! R37 R(23,67) 1.1028 estimate D2E/DX2 ! ! R38 R(25,26) 1.0977 estimate D2E/DX2 ! ! R39 R(25,56) 1.1017 estimate D2E/DX2 ! ! R40 R(25,57) 1.1017 estimate D2E/DX2 ! ! R41 R(27,28) 1.4248 estimate D2E/DX2 ! ! R42 R(27,34) 1.4219 estimate D2E/DX2 ! ! R43 R(28,29) 1.4052 estimate D2E/DX2 ! ! R44 R(28,35) 1.5232 estimate D2E/DX2 ! ! R45 R(29,30) 1.0928 estimate D2E/DX2 ! ! R46 R(29,31) 1.4022 estimate D2E/DX2 ! ! R47 R(31,32) 1.4022 estimate D2E/DX2 ! ! R48 R(31,72) 1.5213 estimate D2E/DX2 ! ! R49 R(32,33) 1.0929 estimate D2E/DX2 ! ! R50 R(32,34) 1.4055 estimate D2E/DX2 ! ! R51 R(34,37) 1.5238 estimate D2E/DX2 ! ! R52 R(35,36) 1.1018 estimate D2E/DX2 ! ! R53 R(35,58) 1.1024 estimate D2E/DX2 ! ! R54 R(35,59) 1.1037 estimate D2E/DX2 ! ! R55 R(37,38) 1.1001 estimate D2E/DX2 ! ! R56 R(37,60) 1.1027 estimate D2E/DX2 ! ! R57 R(37,61) 1.1032 estimate D2E/DX2 ! ! R58 R(39,40) 1.4353 estimate D2E/DX2 ! ! R59 R(39,46) 1.4377 estimate D2E/DX2 ! ! R60 R(40,41) 1.3978 estimate D2E/DX2 ! ! R61 R(40,47) 1.5221 estimate D2E/DX2 ! ! R62 R(41,42) 1.0923 estimate D2E/DX2 ! ! R63 R(41,43) 1.4063 estimate D2E/DX2 ! ! R64 R(43,44) 1.3963 estimate D2E/DX2 ! ! R65 R(43,80) 1.5186 estimate D2E/DX2 ! ! R66 R(44,45) 1.092 estimate D2E/DX2 ! ! R67 R(44,46) 1.4111 estimate D2E/DX2 ! ! R68 R(46,49) 1.5246 estimate D2E/DX2 ! ! R69 R(47,48) 1.1014 estimate D2E/DX2 ! ! R70 R(47,62) 1.102 estimate D2E/DX2 ! ! R71 R(47,63) 1.1028 estimate D2E/DX2 ! ! R72 R(49,50) 1.0977 estimate D2E/DX2 ! ! R73 R(49,52) 1.1017 estimate D2E/DX2 ! ! R74 R(49,53) 1.1017 estimate D2E/DX2 ! ! R75 R(68,69) 1.1046 estimate D2E/DX2 ! ! R76 R(68,70) 1.1023 estimate D2E/DX2 ! ! R77 R(68,71) 1.1024 estimate D2E/DX2 ! ! R78 R(72,73) 1.1046 estimate D2E/DX2 ! ! R79 R(72,74) 1.1023 estimate D2E/DX2 ! ! R80 R(72,75) 1.1024 estimate D2E/DX2 ! ! R81 R(76,77) 1.1046 estimate D2E/DX2 ! ! R82 R(76,78) 1.1016 estimate D2E/DX2 ! ! R83 R(76,79) 1.1023 estimate D2E/DX2 ! ! R84 R(80,81) 1.1016 estimate D2E/DX2 ! ! R85 R(80,82) 1.1023 estimate D2E/DX2 ! ! R86 R(80,83) 1.1046 estimate D2E/DX2 ! ! A1 A(3,1,15) 105.1592 estimate D2E/DX2 ! ! A2 A(3,1,51) 106.326 estimate D2E/DX2 ! ! A3 A(15,1,51) 74.6253 estimate D2E/DX2 ! ! A4 A(27,2,39) 105.1587 estimate D2E/DX2 ! ! A5 A(27,2,51) 106.3255 estimate D2E/DX2 ! ! A6 A(39,2,51) 74.6215 estimate D2E/DX2 ! ! A7 A(1,3,4) 118.9996 estimate D2E/DX2 ! ! A8 A(1,3,10) 121.3967 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1964 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.6392 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.0063 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.3543 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.1962 estimate D2E/DX2 ! ! A14 A(4,5,7) 121.1383 estimate D2E/DX2 ! ! A15 A(6,5,7) 119.6575 estimate D2E/DX2 ! ! A16 A(5,7,8) 119.0103 estimate D2E/DX2 ! ! A17 A(5,7,68) 120.4467 estimate D2E/DX2 ! ! A18 A(8,7,68) 120.5429 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.5002 estimate D2E/DX2 ! ! A20 A(7,8,10) 121.4061 estimate D2E/DX2 ! ! A21 A(9,8,10) 119.0907 estimate D2E/DX2 ! ! A22 A(3,10,8) 119.4374 estimate D2E/DX2 ! ! A23 A(3,10,13) 122.4583 estimate D2E/DX2 ! ! A24 A(8,10,13) 118.0987 estimate D2E/DX2 ! ! A25 A(4,11,12) 111.0904 estimate D2E/DX2 ! ! A26 A(4,11,64) 110.1596 estimate D2E/DX2 ! ! A27 A(4,11,65) 110.6382 estimate D2E/DX2 ! ! A28 A(12,11,64) 108.9545 estimate D2E/DX2 ! ! A29 A(12,11,65) 107.132 estimate D2E/DX2 ! ! A30 A(64,11,65) 108.781 estimate D2E/DX2 ! ! A31 A(10,13,14) 112.1505 estimate D2E/DX2 ! ! A32 A(10,13,54) 109.9749 estimate D2E/DX2 ! ! A33 A(10,13,55) 111.1928 estimate D2E/DX2 ! ! A34 A(14,13,54) 108.114 estimate D2E/DX2 ! ! A35 A(14,13,55) 107.2454 estimate D2E/DX2 ! ! A36 A(54,13,55) 108.0063 estimate D2E/DX2 ! ! A37 A(1,15,16) 115.8581 estimate D2E/DX2 ! ! A38 A(1,15,22) 125.5327 estimate D2E/DX2 ! ! A39 A(16,15,22) 118.4182 estimate D2E/DX2 ! ! A40 A(15,16,17) 120.2504 estimate D2E/DX2 ! ! A41 A(15,16,23) 121.246 estimate D2E/DX2 ! ! A42 A(17,16,23) 118.4971 estimate D2E/DX2 ! ! A43 A(16,17,18) 119.2146 estimate D2E/DX2 ! ! A44 A(16,17,19) 121.1337 estimate D2E/DX2 ! ! A45 A(18,17,19) 119.6517 estimate D2E/DX2 ! ! A46 A(17,19,20) 119.1125 estimate D2E/DX2 ! ! A47 A(17,19,76) 120.0808 estimate D2E/DX2 ! ! A48 A(20,19,76) 120.7769 estimate D2E/DX2 ! ! A49 A(19,20,21) 119.4606 estimate D2E/DX2 ! ! A50 A(19,20,22) 121.8264 estimate D2E/DX2 ! ! A51 A(21,20,22) 118.712 estimate D2E/DX2 ! ! A52 A(15,22,20) 119.1322 estimate D2E/DX2 ! ! A53 A(15,22,25) 124.1485 estimate D2E/DX2 ! ! A54 A(20,22,25) 116.6089 estimate D2E/DX2 ! ! A55 A(16,23,24) 110.4542 estimate D2E/DX2 ! ! A56 A(16,23,66) 110.2129 estimate D2E/DX2 ! ! A57 A(16,23,67) 110.2581 estimate D2E/DX2 ! ! A58 A(24,23,66) 108.6491 estimate D2E/DX2 ! ! A59 A(24,23,67) 107.8945 estimate D2E/DX2 ! ! A60 A(66,23,67) 109.3188 estimate D2E/DX2 ! ! A61 A(22,25,26) 112.7022 estimate D2E/DX2 ! ! A62 A(22,25,56) 109.8807 estimate D2E/DX2 ! ! A63 A(22,25,57) 109.632 estimate D2E/DX2 ! ! A64 A(26,25,56) 106.6039 estimate D2E/DX2 ! ! A65 A(26,25,57) 108.7594 estimate D2E/DX2 ! ! A66 A(56,25,57) 109.1705 estimate D2E/DX2 ! ! A67 A(2,27,28) 119.0004 estimate D2E/DX2 ! ! A68 A(2,27,34) 121.3958 estimate D2E/DX2 ! ! A69 A(28,27,34) 119.1964 estimate D2E/DX2 ! ! A70 A(27,28,29) 119.6394 estimate D2E/DX2 ! ! A71 A(27,28,35) 122.0064 estimate D2E/DX2 ! ! A72 A(29,28,35) 118.3541 estimate D2E/DX2 ! ! A73 A(28,29,30) 119.1965 estimate D2E/DX2 ! ! A74 A(28,29,31) 121.1382 estimate D2E/DX2 ! ! A75 A(30,29,31) 119.6574 estimate D2E/DX2 ! ! A76 A(29,31,32) 119.0105 estimate D2E/DX2 ! ! A77 A(29,31,72) 120.4482 estimate D2E/DX2 ! ! A78 A(32,31,72) 120.5413 estimate D2E/DX2 ! ! A79 A(31,32,33) 119.5005 estimate D2E/DX2 ! ! A80 A(31,32,34) 121.4061 estimate D2E/DX2 ! ! A81 A(33,32,34) 119.0904 estimate D2E/DX2 ! ! A82 A(27,34,32) 119.4373 estimate D2E/DX2 ! ! A83 A(27,34,37) 122.4577 estimate D2E/DX2 ! ! A84 A(32,34,37) 118.0993 estimate D2E/DX2 ! ! A85 A(28,35,36) 111.0906 estimate D2E/DX2 ! ! A86 A(28,35,58) 110.1595 estimate D2E/DX2 ! ! A87 A(28,35,59) 110.638 estimate D2E/DX2 ! ! A88 A(36,35,58) 108.9546 estimate D2E/DX2 ! ! A89 A(36,35,59) 107.1321 estimate D2E/DX2 ! ! A90 A(58,35,59) 108.781 estimate D2E/DX2 ! ! A91 A(34,37,38) 112.15 estimate D2E/DX2 ! ! A92 A(34,37,60) 109.9753 estimate D2E/DX2 ! ! A93 A(34,37,61) 111.1934 estimate D2E/DX2 ! ! A94 A(38,37,60) 108.1146 estimate D2E/DX2 ! ! A95 A(38,37,61) 107.2446 estimate D2E/DX2 ! ! A96 A(60,37,61) 108.0062 estimate D2E/DX2 ! ! A97 A(2,39,40) 115.8586 estimate D2E/DX2 ! ! A98 A(2,39,46) 125.5324 estimate D2E/DX2 ! ! A99 A(40,39,46) 118.4181 estimate D2E/DX2 ! ! A100 A(39,40,41) 120.2506 estimate D2E/DX2 ! ! A101 A(39,40,47) 121.2458 estimate D2E/DX2 ! ! A102 A(41,40,47) 118.4971 estimate D2E/DX2 ! ! A103 A(40,41,42) 119.2141 estimate D2E/DX2 ! ! A104 A(40,41,43) 121.1336 estimate D2E/DX2 ! ! A105 A(42,41,43) 119.6522 estimate D2E/DX2 ! ! A106 A(41,43,44) 119.1124 estimate D2E/DX2 ! ! A107 A(41,43,80) 120.0809 estimate D2E/DX2 ! ! A108 A(44,43,80) 120.7768 estimate D2E/DX2 ! ! A109 A(43,44,45) 119.4599 estimate D2E/DX2 ! ! A110 A(43,44,46) 121.8267 estimate D2E/DX2 ! ! A111 A(45,44,46) 118.7124 estimate D2E/DX2 ! ! A112 A(39,46,44) 119.1319 estimate D2E/DX2 ! ! A113 A(39,46,49) 124.1495 estimate D2E/DX2 ! ! A114 A(44,46,49) 116.6082 estimate D2E/DX2 ! ! A115 A(40,47,48) 110.4538 estimate D2E/DX2 ! ! A116 A(40,47,62) 110.213 estimate D2E/DX2 ! ! A117 A(40,47,63) 110.2582 estimate D2E/DX2 ! ! A118 A(48,47,62) 108.6491 estimate D2E/DX2 ! ! A119 A(48,47,63) 107.8947 estimate D2E/DX2 ! ! A120 A(62,47,63) 109.3188 estimate D2E/DX2 ! ! A121 A(46,49,50) 112.7029 estimate D2E/DX2 ! ! A122 A(46,49,52) 109.8801 estimate D2E/DX2 ! ! A123 A(46,49,53) 109.6315 estimate D2E/DX2 ! ! A124 A(50,49,52) 106.604 estimate D2E/DX2 ! ! A125 A(50,49,53) 108.7594 estimate D2E/DX2 ! ! A126 A(52,49,53) 109.1708 estimate D2E/DX2 ! ! A127 A(1,51,2) 96.2745 estimate D2E/DX2 ! ! A128 A(7,68,69) 110.2726 estimate D2E/DX2 ! ! A129 A(7,68,70) 110.8942 estimate D2E/DX2 ! ! A130 A(7,68,71) 110.8919 estimate D2E/DX2 ! ! A131 A(69,68,70) 108.0454 estimate D2E/DX2 ! ! A132 A(69,68,71) 108.0077 estimate D2E/DX2 ! ! A133 A(70,68,71) 108.6299 estimate D2E/DX2 ! ! A134 A(31,72,73) 110.2726 estimate D2E/DX2 ! ! A135 A(31,72,74) 110.8939 estimate D2E/DX2 ! ! A136 A(31,72,75) 110.8923 estimate D2E/DX2 ! ! A137 A(73,72,74) 108.0448 estimate D2E/DX2 ! ! A138 A(73,72,75) 108.0081 estimate D2E/DX2 ! ! A139 A(74,72,75) 108.63 estimate D2E/DX2 ! ! A140 A(19,76,77) 109.5225 estimate D2E/DX2 ! ! A141 A(19,76,78) 111.117 estimate D2E/DX2 ! ! A142 A(19,76,79) 110.9941 estimate D2E/DX2 ! ! A143 A(77,76,78) 108.2387 estimate D2E/DX2 ! ! A144 A(77,76,79) 107.9824 estimate D2E/DX2 ! ! A145 A(78,76,79) 108.8919 estimate D2E/DX2 ! ! A146 A(43,80,81) 111.1171 estimate D2E/DX2 ! ! A147 A(43,80,82) 110.9947 estimate D2E/DX2 ! ! A148 A(43,80,83) 109.5216 estimate D2E/DX2 ! ! A149 A(81,80,82) 108.8922 estimate D2E/DX2 ! ! A150 A(81,80,83) 108.2383 estimate D2E/DX2 ! ! A151 A(82,80,83) 107.9826 estimate D2E/DX2 ! ! D1 D(15,1,3,4) -55.7819 estimate D2E/DX2 ! ! D2 D(15,1,3,10) 131.6034 estimate D2E/DX2 ! ! D3 D(51,1,3,4) -133.8428 estimate D2E/DX2 ! ! D4 D(51,1,3,10) 53.5424 estimate D2E/DX2 ! ! D5 D(3,1,15,16) 149.9716 estimate D2E/DX2 ! ! D6 D(3,1,15,22) -35.1549 estimate D2E/DX2 ! ! D7 D(51,1,15,16) -106.8757 estimate D2E/DX2 ! ! D8 D(51,1,15,22) 67.9978 estimate D2E/DX2 ! ! D9 D(3,1,51,2) -163.9483 estimate D2E/DX2 ! ! D10 D(15,1,51,2) 94.3943 estimate D2E/DX2 ! ! D11 D(39,2,27,28) -55.7814 estimate D2E/DX2 ! ! D12 D(39,2,27,34) 131.6052 estimate D2E/DX2 ! ! D13 D(51,2,27,28) -133.838 estimate D2E/DX2 ! ! D14 D(51,2,27,34) 53.5485 estimate D2E/DX2 ! ! D15 D(27,2,39,40) 149.9715 estimate D2E/DX2 ! ! D16 D(27,2,39,46) -35.1537 estimate D2E/DX2 ! ! D17 D(51,2,39,40) -106.8769 estimate D2E/DX2 ! ! D18 D(51,2,39,46) 67.9979 estimate D2E/DX2 ! ! D19 D(27,2,51,1) -163.9488 estimate D2E/DX2 ! ! D20 D(39,2,51,1) 94.3951 estimate D2E/DX2 ! ! D21 D(1,3,4,5) -177.2605 estimate D2E/DX2 ! ! D22 D(1,3,4,11) 2.5889 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -4.481 estimate D2E/DX2 ! ! D24 D(10,3,4,11) 175.3684 estimate D2E/DX2 ! ! D25 D(1,3,10,8) 176.7394 estimate D2E/DX2 ! ! D26 D(1,3,10,13) -2.3811 estimate D2E/DX2 ! ! D27 D(4,3,10,8) 4.1388 estimate D2E/DX2 ! ! D28 D(4,3,10,13) -174.9816 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -179.4869 estimate D2E/DX2 ! ! D30 D(3,4,5,7) 1.5423 estimate D2E/DX2 ! ! D31 D(11,4,5,6) 0.6582 estimate D2E/DX2 ! ! D32 D(11,4,5,7) -178.3126 estimate D2E/DX2 ! ! D33 D(3,4,11,12) 72.2893 estimate D2E/DX2 ! ! D34 D(3,4,11,64) -166.8834 estimate D2E/DX2 ! ! D35 D(3,4,11,65) -46.5683 estimate D2E/DX2 ! ! D36 D(5,4,11,12) -107.8594 estimate D2E/DX2 ! ! D37 D(5,4,11,64) 12.9678 estimate D2E/DX2 ! ! D38 D(5,4,11,65) 133.283 estimate D2E/DX2 ! ! D39 D(4,5,7,8) 1.754 estimate D2E/DX2 ! ! D40 D(4,5,7,68) -178.2025 estimate D2E/DX2 ! ! D41 D(6,5,7,8) -177.2121 estimate D2E/DX2 ! ! D42 D(6,5,7,68) 2.8314 estimate D2E/DX2 ! ! D43 D(5,7,8,9) 177.2584 estimate D2E/DX2 ! ! D44 D(5,7,8,10) -2.1038 estimate D2E/DX2 ! ! D45 D(68,7,8,9) -2.7852 estimate D2E/DX2 ! ! D46 D(68,7,8,10) 177.8526 estimate D2E/DX2 ! ! D47 D(5,7,68,69) 87.1791 estimate D2E/DX2 ! ! D48 D(5,7,68,70) -153.1857 estimate D2E/DX2 ! ! D49 D(5,7,68,71) -32.4076 estimate D2E/DX2 ! ! D50 D(8,7,68,69) -92.7767 estimate D2E/DX2 ! ! D51 D(8,7,68,70) 26.8585 estimate D2E/DX2 ! ! D52 D(8,7,68,71) 147.6366 estimate D2E/DX2 ! ! D53 D(7,8,10,3) -0.8595 estimate D2E/DX2 ! ! D54 D(7,8,10,13) 178.2993 estimate D2E/DX2 ! ! D55 D(9,8,10,3) 179.7758 estimate D2E/DX2 ! ! D56 D(9,8,10,13) -1.0655 estimate D2E/DX2 ! ! D57 D(3,10,13,14) 41.4248 estimate D2E/DX2 ! ! D58 D(3,10,13,54) 161.7652 estimate D2E/DX2 ! ! D59 D(3,10,13,55) -78.651 estimate D2E/DX2 ! ! D60 D(8,10,13,14) -137.7069 estimate D2E/DX2 ! ! D61 D(8,10,13,54) -17.3665 estimate D2E/DX2 ! ! D62 D(8,10,13,55) 102.2174 estimate D2E/DX2 ! ! D63 D(1,15,16,17) 171.9396 estimate D2E/DX2 ! ! D64 D(1,15,16,23) -9.0035 estimate D2E/DX2 ! ! D65 D(22,15,16,17) -3.3178 estimate D2E/DX2 ! ! D66 D(22,15,16,23) 175.739 estimate D2E/DX2 ! ! D67 D(1,15,22,20) -171.3565 estimate D2E/DX2 ! ! D68 D(1,15,22,25) 12.5993 estimate D2E/DX2 ! ! D69 D(16,15,22,20) 3.3978 estimate D2E/DX2 ! ! D70 D(16,15,22,25) -172.6463 estimate D2E/DX2 ! ! D71 D(15,16,17,18) -179.5997 estimate D2E/DX2 ! ! D72 D(15,16,17,19) 0.4646 estimate D2E/DX2 ! ! D73 D(23,16,17,18) 1.3178 estimate D2E/DX2 ! ! D74 D(23,16,17,19) -178.6179 estimate D2E/DX2 ! ! D75 D(15,16,23,24) 66.9525 estimate D2E/DX2 ! ! D76 D(15,16,23,66) -172.9807 estimate D2E/DX2 ! ! D77 D(15,16,23,67) -52.2056 estimate D2E/DX2 ! ! D78 D(17,16,23,24) -113.9745 estimate D2E/DX2 ! ! D79 D(17,16,23,66) 6.0923 estimate D2E/DX2 ! ! D80 D(17,16,23,67) 126.8674 estimate D2E/DX2 ! ! D81 D(16,17,19,20) 2.3266 estimate D2E/DX2 ! ! D82 D(16,17,19,76) -175.7042 estimate D2E/DX2 ! ! D83 D(18,17,19,20) -177.6089 estimate D2E/DX2 ! ! D84 D(18,17,19,76) 4.3604 estimate D2E/DX2 ! ! D85 D(17,19,20,21) 178.1565 estimate D2E/DX2 ! ! D86 D(17,19,20,22) -2.2198 estimate D2E/DX2 ! ! D87 D(76,19,20,21) -3.8269 estimate D2E/DX2 ! ! D88 D(76,19,20,22) 175.7969 estimate D2E/DX2 ! ! D89 D(17,19,76,77) 80.5586 estimate D2E/DX2 ! ! D90 D(17,19,76,78) -159.9096 estimate D2E/DX2 ! ! D91 D(17,19,76,79) -38.5789 estimate D2E/DX2 ! ! D92 D(20,19,76,77) -97.4388 estimate D2E/DX2 ! ! D93 D(20,19,76,78) 22.0929 estimate D2E/DX2 ! ! D94 D(20,19,76,79) 143.4236 estimate D2E/DX2 ! ! D95 D(19,20,22,15) -0.6686 estimate D2E/DX2 ! ! D96 D(19,20,22,25) 175.6702 estimate D2E/DX2 ! ! D97 D(21,20,22,15) 178.9579 estimate D2E/DX2 ! ! D98 D(21,20,22,25) -4.7033 estimate D2E/DX2 ! ! D99 D(15,22,25,26) -44.2019 estimate D2E/DX2 ! ! D100 D(15,22,25,56) 74.527 estimate D2E/DX2 ! ! D101 D(15,22,25,57) -165.4906 estimate D2E/DX2 ! ! D102 D(20,22,25,26) 139.6627 estimate D2E/DX2 ! ! D103 D(20,22,25,56) -101.6084 estimate D2E/DX2 ! ! D104 D(20,22,25,57) 18.374 estimate D2E/DX2 ! ! D105 D(2,27,28,29) -177.2594 estimate D2E/DX2 ! ! D106 D(2,27,28,35) 2.5894 estimate D2E/DX2 ! ! D107 D(34,27,28,29) -4.4812 estimate D2E/DX2 ! ! D108 D(34,27,28,35) 175.3675 estimate D2E/DX2 ! ! D109 D(2,27,34,32) 176.7384 estimate D2E/DX2 ! ! D110 D(2,27,34,37) -2.3809 estimate D2E/DX2 ! ! D111 D(28,27,34,32) 4.1391 estimate D2E/DX2 ! ! D112 D(28,27,34,37) -174.9802 estimate D2E/DX2 ! ! D113 D(27,28,29,30) -179.4871 estimate D2E/DX2 ! ! D114 D(27,28,29,31) 1.5424 estimate D2E/DX2 ! ! D115 D(35,28,29,30) 0.6587 estimate D2E/DX2 ! ! D116 D(35,28,29,31) -178.3119 estimate D2E/DX2 ! ! D117 D(27,28,35,36) 72.2895 estimate D2E/DX2 ! ! D118 D(27,28,35,58) -166.8832 estimate D2E/DX2 ! ! D119 D(27,28,35,59) -46.5682 estimate D2E/DX2 ! ! D120 D(29,28,35,36) -107.8599 estimate D2E/DX2 ! ! D121 D(29,28,35,58) 12.9675 estimate D2E/DX2 ! ! D122 D(29,28,35,59) 133.2824 estimate D2E/DX2 ! ! D123 D(28,29,31,32) 1.7541 estimate D2E/DX2 ! ! D124 D(28,29,31,72) -178.2019 estimate D2E/DX2 ! ! D125 D(30,29,31,32) -177.2118 estimate D2E/DX2 ! ! D126 D(30,29,31,72) 2.8322 estimate D2E/DX2 ! ! D127 D(29,31,32,33) 177.2582 estimate D2E/DX2 ! ! D128 D(29,31,32,34) -2.1039 estimate D2E/DX2 ! ! D129 D(72,31,32,33) -2.7859 estimate D2E/DX2 ! ! D130 D(72,31,32,34) 177.852 estimate D2E/DX2 ! ! D131 D(29,31,72,73) 87.2387 estimate D2E/DX2 ! ! D132 D(29,31,72,74) -153.127 estimate D2E/DX2 ! ! D133 D(29,31,72,75) -32.3486 estimate D2E/DX2 ! ! D134 D(32,31,72,73) -92.7165 estimate D2E/DX2 ! ! D135 D(32,31,72,74) 26.9177 estimate D2E/DX2 ! ! D136 D(32,31,72,75) 147.6961 estimate D2E/DX2 ! ! D137 D(31,32,34,27) -0.8595 estimate D2E/DX2 ! ! D138 D(31,32,34,37) 178.298 estimate D2E/DX2 ! ! D139 D(33,32,34,27) 179.7758 estimate D2E/DX2 ! ! D140 D(33,32,34,37) -1.0666 estimate D2E/DX2 ! ! D141 D(27,34,37,38) 41.4333 estimate D2E/DX2 ! ! D142 D(27,34,37,60) 161.7742 estimate D2E/DX2 ! ! D143 D(27,34,37,61) -78.6415 estimate D2E/DX2 ! ! D144 D(32,34,37,38) -137.6972 estimate D2E/DX2 ! ! D145 D(32,34,37,60) -17.3562 estimate D2E/DX2 ! ! D146 D(32,34,37,61) 102.228 estimate D2E/DX2 ! ! D147 D(2,39,40,41) 171.9409 estimate D2E/DX2 ! ! D148 D(2,39,40,47) -9.0017 estimate D2E/DX2 ! ! D149 D(46,39,40,41) -3.3177 estimate D2E/DX2 ! ! D150 D(46,39,40,47) 175.7397 estimate D2E/DX2 ! ! D151 D(2,39,46,44) -171.3572 estimate D2E/DX2 ! ! D152 D(2,39,46,49) 12.5988 estimate D2E/DX2 ! ! D153 D(40,39,46,44) 3.3985 estimate D2E/DX2 ! ! D154 D(40,39,46,49) -172.6455 estimate D2E/DX2 ! ! D155 D(39,40,41,42) -179.6003 estimate D2E/DX2 ! ! D156 D(39,40,41,43) 0.4639 estimate D2E/DX2 ! ! D157 D(47,40,41,42) 1.3167 estimate D2E/DX2 ! ! D158 D(47,40,41,43) -178.6192 estimate D2E/DX2 ! ! D159 D(39,40,47,48) 66.9509 estimate D2E/DX2 ! ! D160 D(39,40,47,62) -172.9825 estimate D2E/DX2 ! ! D161 D(39,40,47,63) -52.2074 estimate D2E/DX2 ! ! D162 D(41,40,47,48) -113.9756 estimate D2E/DX2 ! ! D163 D(41,40,47,62) 6.091 estimate D2E/DX2 ! ! D164 D(41,40,47,63) 126.8661 estimate D2E/DX2 ! ! D165 D(40,41,43,44) 2.327 estimate D2E/DX2 ! ! D166 D(40,41,43,80) -175.7019 estimate D2E/DX2 ! ! D167 D(42,41,43,44) -177.6086 estimate D2E/DX2 ! ! D168 D(42,41,43,80) 4.3625 estimate D2E/DX2 ! ! D169 D(41,43,44,45) 178.1565 estimate D2E/DX2 ! ! D170 D(41,43,44,46) -2.2193 estimate D2E/DX2 ! ! D171 D(80,43,44,45) -3.8287 estimate D2E/DX2 ! ! D172 D(80,43,44,46) 175.7955 estimate D2E/DX2 ! ! D173 D(41,43,80,81) -159.9131 estimate D2E/DX2 ! ! D174 D(41,43,80,82) -38.5814 estimate D2E/DX2 ! ! D175 D(41,43,80,83) 80.5561 estimate D2E/DX2 ! ! D176 D(44,43,80,81) 22.0913 estimate D2E/DX2 ! ! D177 D(44,43,80,82) 143.4229 estimate D2E/DX2 ! ! D178 D(44,43,80,83) -97.4395 estimate D2E/DX2 ! ! D179 D(43,44,46,39) -0.6695 estimate D2E/DX2 ! ! D180 D(43,44,46,49) 175.6692 estimate D2E/DX2 ! ! D181 D(45,44,46,39) 178.9573 estimate D2E/DX2 ! ! D182 D(45,44,46,49) -4.704 estimate D2E/DX2 ! ! D183 D(39,46,49,50) -44.2035 estimate D2E/DX2 ! ! D184 D(39,46,49,52) 74.5255 estimate D2E/DX2 ! ! D185 D(39,46,49,53) -165.4924 estimate D2E/DX2 ! ! D186 D(44,46,49,50) 139.6613 estimate D2E/DX2 ! ! D187 D(44,46,49,52) -101.6097 estimate D2E/DX2 ! ! D188 D(44,46,49,53) 18.3724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 435 maximum allowed number of steps= 498. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 16:59:16 2016, MaxMem= 2147483648 cpu: 0.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.70D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.721147 0.193248 1.042027 2 15 0 1.721189 -0.193209 1.042067 3 6 0 -3.292061 -0.124337 0.118545 4 6 0 -4.398089 0.752066 0.315054 5 6 0 -5.616106 0.490409 -0.334974 6 1 0 -6.457163 1.172043 -0.185771 7 6 0 -5.774394 -0.638553 -1.151344 8 6 0 -4.705092 -1.535463 -1.286281 9 1 0 -4.834474 -2.441096 -1.884209 10 6 0 -3.470032 -1.302611 -0.657226 11 6 0 -4.308165 1.975600 1.217883 12 1 0 -3.693851 2.764967 0.755847 13 6 0 -2.372320 -2.346522 -0.822484 14 1 0 -1.836969 -2.538114 0.119239 15 6 0 -1.244599 1.951322 0.607617 16 6 0 -0.519035 2.670517 1.615749 17 6 0 0.028067 3.924642 1.329862 18 1 0 0.582659 4.454216 2.107699 19 6 0 -0.125279 4.512861 0.061765 20 6 0 -0.878843 3.849080 -0.908358 21 1 0 -1.026886 4.314719 -1.884987 22 6 0 -1.452749 2.582738 -0.667127 23 6 0 -0.344021 2.104351 3.017735 24 1 0 0.292393 1.205707 2.993269 25 6 0 -2.336130 2.011886 -1.770886 26 1 0 -2.185438 0.934751 -1.919624 27 6 0 3.292105 0.124305 0.118563 28 6 0 4.398102 -0.752137 0.315042 29 6 0 5.616126 -0.490509 -0.334993 30 1 0 6.457164 -1.172171 -0.185812 31 6 0 5.774444 0.638462 -1.151337 32 6 0 4.705171 1.535417 -1.286244 33 1 0 4.834577 2.441062 -1.884150 34 6 0 3.470112 1.302596 -0.657184 35 6 0 4.308153 -1.975680 1.217857 36 1 0 3.693808 -2.765022 0.755823 37 6 0 2.372438 2.346553 -0.822375 38 1 0 1.837229 2.538239 0.119413 39 6 0 1.244571 -1.951279 0.607662 40 6 0 0.518994 -2.670457 1.615793 41 6 0 -0.028129 -3.924577 1.329914 42 1 0 -0.582721 -4.454133 2.107761 43 6 0 0.125198 -4.512800 0.061819 44 6 0 0.878772 -3.849034 -0.908309 45 1 0 1.026793 -4.314685 -1.884934 46 6 0 1.452713 -2.582708 -0.667085 47 6 0 0.343975 -2.104271 3.017770 48 1 0 -0.292406 -1.205605 2.993279 49 6 0 2.336116 -2.011907 -1.770856 50 1 0 2.185455 -0.934776 -1.919642 51 14 0 0.000020 -0.000028 -0.509940 52 1 0 3.397550 -2.148132 -1.509248 53 1 0 2.127358 -2.533120 -2.718743 54 1 0 -2.807069 -3.298591 -1.169508 55 1 0 -1.622932 -2.023180 -1.564777 56 1 0 -3.397571 2.148094 -1.509301 57 1 0 -2.127376 2.533063 -2.718793 58 1 0 5.315780 -2.376281 1.416315 59 1 0 3.833460 -1.715390 2.179667 60 1 0 2.807187 3.298572 -1.169539 61 1 0 1.622918 2.023198 -1.564529 62 1 0 -0.128277 -2.852687 3.674423 63 1 0 1.321927 -1.815615 3.437840 64 1 0 -5.315801 2.376169 1.416361 65 1 0 -3.833447 1.715316 2.179682 66 1 0 0.128190 2.852792 3.674389 67 1 0 -1.321970 1.815661 3.437788 68 6 0 -7.086885 -0.885036 -1.880104 69 1 0 -7.086490 -0.366227 -2.855236 70 1 0 -7.237325 -1.961077 -2.065888 71 1 0 -7.939677 -0.506422 -1.292972 72 6 0 7.086917 0.884940 -1.880130 73 1 0 7.086056 0.367038 -2.855744 74 1 0 7.237866 1.961076 -2.064958 75 1 0 7.939634 0.505353 -1.293522 76 6 0 0.560397 5.830483 -0.254020 77 1 0 1.618687 5.643889 -0.509845 78 1 0 0.081872 6.331664 -1.110388 79 1 0 0.534746 6.507387 0.615578 80 6 0 -0.560538 -5.830387 -0.253977 81 1 0 -0.082069 -6.331561 -1.110382 82 1 0 -0.534893 -6.507321 0.615597 83 1 0 -1.618828 -5.643728 -0.509764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1148870 0.0732452 0.0533431 Leave Link 202 at Thu Jun 30 16:59:16 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5278.1524957024 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1983303797 Hartrees. Nuclear repulsion after empirical dispersion term = 5277.9541653227 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 16:59:17 2016, MaxMem= 2147483648 cpu: 4.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 4.05D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.74D-07 NDBF= 5165 NBFD= 5165 NRank= 5121 NBFDU= 5121 S*AI*S= 14.0331557972 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1135 1135 1135 1135 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 17:06:39 2016, MaxMem= 2147483648 cpu: 3520.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 17:06:40 2016, MaxMem= 2147483648 cpu: 5.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 17:06:44 2016, MaxMem= 2147483648 cpu: 31.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2368.02832404431 DIIS: error= 1.37D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2368.02832404431 IErMin= 1 ErrMin= 1.37D-01 ErrMax= 1.37D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D+01 BMatP= 4.40D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.482 Goal= None Shift= 0.000 GapD= 0.482 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.16D-03 MaxDP=2.76D-01 OVMax= 7.90D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-03 CP: 8.65D-01 E= -2368.97623839162 Delta-E= -0.947914347307 Rises=F Damp=T DIIS: error= 6.88D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2368.97623839162 IErMin= 2 ErrMin= 6.88D-02 ErrMax= 6.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D+01 BMatP= 4.40D+01 IDIUse=3 WtCom= 3.12D-01 WtEn= 6.88D-01 Coeff-Com: -0.975D+00 0.197D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.304D+00 0.130D+01 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=1.66D-03 MaxDP=1.26D-01 DE=-9.48D-01 OVMax= 2.92D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-04 CP: 7.21D-01 2.03D+00 E= -2369.91162936055 Delta-E= -0.935390968933 Rises=F Damp=F DIIS: error= 2.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.91162936055 IErMin= 3 ErrMin= 2.18D-03 ErrMax= 2.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-03 BMatP= 1.08D+01 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02 Coeff-Com: -0.161D+00 0.326D+00 0.834D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.157D+00 0.319D+00 0.838D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.92D-04 MaxDP=1.15D-02 DE=-9.35D-01 OVMax= 3.11D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 1.41D-04 CP: 7.26D-01 2.00D+00 4.84D-01 E= -2369.90858014080 Delta-E= 0.003049219747 Rises=F Damp=F DIIS: error= 2.69D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.91162936055 IErMin= 3 ErrMin= 2.18D-03 ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-02 BMatP= 8.51D-03 IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01 Coeff-Com: -0.312D-01 0.637D-01 0.536D+00 0.431D+00 Coeff-En: 0.000D+00 0.000D+00 0.555D+00 0.445D+00 Coeff: -0.505D-02 0.103D-01 0.552D+00 0.442D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.16D-04 MaxDP=1.22D-02 DE= 3.05D-03 OVMax= 3.48D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 5.86D-05 CP: 7.23D-01 2.02D+00 7.03D-01 4.24D-01 E= -2369.91816557050 Delta-E= -0.009585429702 Rises=F Damp=F DIIS: error= 1.84D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91816557050 IErMin= 5 ErrMin= 1.84D-03 ErrMax= 1.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-03 BMatP= 8.51D-03 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.84D-02 EnCoef did 5 forward-backward iterations Coeff-Com: 0.519D-03-0.607D-03 0.345D+00 0.334D+00 0.321D+00 Coeff-En: 0.000D+00 0.000D+00 0.140D+00 0.213D+00 0.647D+00 Coeff: 0.509D-03-0.595D-03 0.341D+00 0.332D+00 0.327D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=3.22D-03 DE=-9.59D-03 OVMax= 1.63D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-05 CP: 7.23D-01 2.02D+00 7.26D-01 5.06D-01 3.36D-01 E= -2369.92131672872 Delta-E= -0.003151158214 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92131672872 IErMin= 6 ErrMin= 3.71D-04 ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 2.90D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: 0.671D-02-0.133D-01 0.153D+00 0.159D+00 0.212D+00 0.483D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.119D-01 0.988D+00 Coeff: 0.669D-02-0.133D-01 0.152D+00 0.158D+00 0.212D+00 0.485D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.52D-03 DE=-3.15D-03 OVMax= 5.01D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 8.44D-06 CP: 7.23D-01 2.02D+00 7.37D-01 5.03D-01 4.17D-01 CP: 4.70D-01 E= -2369.92143435470 Delta-E= -0.000117625977 Rises=F Damp=F DIIS: error= 1.32D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92143435470 IErMin= 7 ErrMin= 1.32D-04 ErrMax= 1.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 1.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03 Coeff-Com: 0.455D-02-0.912D-02 0.389D-01 0.455D-01 0.846D-01 0.358D+00 Coeff-Com: 0.478D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.229D+00 Coeff-En: 0.771D+00 Coeff: 0.455D-02-0.910D-02 0.388D-01 0.454D-01 0.845D-01 0.358D+00 Coeff: 0.478D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=7.42D-04 DE=-1.18D-04 OVMax= 1.94D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.42D-06 CP: 7.23D-01 2.02D+00 7.35D-01 5.05D-01 4.17D-01 CP: 6.09D-01 4.91D-01 E= -2369.92146437639 Delta-E= -0.000030021692 Rises=F Damp=F DIIS: error= 5.25D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92146437639 IErMin= 8 ErrMin= 5.25D-05 ErrMax= 5.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 2.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-02-0.563D-02 0.177D-01 0.224D-01 0.474D-01 0.228D+00 Coeff-Com: 0.340D+00 0.347D+00 Coeff: 0.281D-02-0.563D-02 0.177D-01 0.224D-01 0.474D-01 0.228D+00 Coeff: 0.340D+00 0.347D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.58D-06 MaxDP=2.14D-04 DE=-3.00D-05 OVMax= 5.25D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.39D-07 CP: 7.23D-01 2.02D+00 7.35D-01 5.05D-01 4.13D-01 CP: 6.17D-01 5.52D-01 5.03D-01 E= -2369.92146778063 Delta-E= -0.000003404247 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92146778063 IErMin= 9 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 3.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.215D-02 0.526D-02 0.746D-02 0.179D-01 0.930D-01 Coeff-Com: 0.146D+00 0.226D+00 0.506D+00 Coeff: 0.107D-02-0.215D-02 0.526D-02 0.746D-02 0.179D-01 0.930D-01 Coeff: 0.146D+00 0.226D+00 0.506D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.40D-07 MaxDP=2.57D-05 DE=-3.40D-06 OVMax= 1.37D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 7.23D-01 2.02D+00 7.34D-01 5.05D-01 4.14D-01 CP: 6.18D-01 5.53D-01 5.33D-01 5.77D-01 E= -2369.92146798899 Delta-E= -0.000000208360 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2369.92146798899 IErMin=10 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 2.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03-0.737D-03 0.142D-02 0.239D-02 0.655D-02 0.351D-01 Coeff-Com: 0.571D-01 0.108D+00 0.320D+00 0.469D+00 Coeff: 0.367D-03-0.737D-03 0.142D-02 0.239D-02 0.655D-02 0.351D-01 Coeff: 0.571D-01 0.108D+00 0.320D+00 0.469D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=3.19D-05 DE=-2.08D-07 OVMax= 4.49D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.06D-07 CP: 7.23D-01 2.02D+00 7.34D-01 5.05D-01 4.14D-01 CP: 6.19D-01 5.51D-01 5.20D-01 6.29D-01 5.24D-01 E= -2369.92146800988 Delta-E= -0.000000020886 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2369.92146800988 IErMin=11 ErrMin= 2.21D-06 ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 2.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.124D-03-0.248D-03 0.373D-03 0.794D-03 0.246D-02 0.130D-01 Coeff-Com: 0.219D-01 0.473D-01 0.160D+00 0.335D+00 0.419D+00 Coeff: 0.124D-03-0.248D-03 0.373D-03 0.794D-03 0.246D-02 0.130D-01 Coeff: 0.219D-01 0.473D-01 0.160D+00 0.335D+00 0.419D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=1.55D-05 DE=-2.09D-08 OVMax= 2.00D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.78D-08 CP: 7.23D-01 2.02D+00 7.34D-01 5.05D-01 4.14D-01 CP: 6.19D-01 5.50D-01 5.28D-01 6.27D-01 6.12D-01 CP: 4.31D-01 E= -2369.92146801447 Delta-E= -0.000000004596 Rises=F Damp=F DIIS: error= 7.66D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2369.92146801447 IErMin=12 ErrMin= 7.66D-07 ErrMax= 7.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-10 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.365D-04-0.734D-04 0.629D-04 0.234D-03 0.847D-03 0.424D-02 Coeff-Com: 0.758D-02 0.184D-01 0.694D-01 0.178D+00 0.317D+00 0.405D+00 Coeff: 0.365D-04-0.734D-04 0.629D-04 0.234D-03 0.847D-03 0.424D-02 Coeff: 0.758D-02 0.184D-01 0.694D-01 0.178D+00 0.317D+00 0.405D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=1.85D-06 DE=-4.60D-09 OVMax= 6.47D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 7.23D-01 2.02D+00 7.34D-01 5.05D-01 4.14D-01 CP: 6.18D-01 5.51D-01 5.29D-01 6.28D-01 6.02D-01 CP: 5.11D-01 5.16D-01 E= -2369.92146801537 Delta-E= -0.000000000892 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2369.92146801537 IErMin=13 ErrMin= 1.34D-07 ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 7.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-05-0.109D-04-0.119D-04 0.366D-04 0.190D-03 0.904D-03 Coeff-Com: 0.178D-02 0.487D-02 0.212D-01 0.629D-01 0.136D+00 0.225D+00 Coeff-Com: 0.547D+00 Coeff: 0.539D-05-0.109D-04-0.119D-04 0.366D-04 0.190D-03 0.904D-03 Coeff: 0.178D-02 0.487D-02 0.212D-01 0.629D-01 0.136D+00 0.225D+00 Coeff: 0.547D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=9.57D-07 DE=-8.92D-10 OVMax= 1.64D-06 SCF Done: E(RB97D) = -2369.92146802 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0034 KE= 2.361864550281D+03 PE=-1.611512769898D+04 EE= 6.105387515358D+03 Leave Link 502 at Thu Jun 30 17:14:13 2016, MaxMem= 2147483648 cpu: 3536.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.24492 -76.24492 -65.37555 -9.92211 -9.92210 Alpha occ. eigenvalues -- -9.91926 -9.91925 -9.91640 -9.91640 -9.91332 Alpha occ. eigenvalues -- -9.91332 -9.90515 -9.90515 -9.90469 -9.90469 Alpha occ. eigenvalues -- -9.90172 -9.90172 -9.90091 -9.90091 -9.90040 Alpha occ. eigenvalues -- -9.90040 -9.89700 -9.89699 -9.89696 -9.89695 Alpha occ. eigenvalues -- -9.89397 -9.89397 -9.88886 -9.88885 -9.88864 Alpha occ. eigenvalues -- -9.88864 -9.88855 -9.88855 -9.88716 -9.88716 Alpha occ. eigenvalues -- -9.88673 -9.88673 -9.88625 -9.88625 -6.31841 Alpha occ. eigenvalues -- -6.31841 -5.08036 -4.54331 -4.54331 -4.54107 Alpha occ. eigenvalues -- -4.54107 -4.53824 -4.53824 -3.50052 -3.49432 Alpha occ. eigenvalues -- -3.49258 -0.78700 -0.78619 -0.77463 -0.77432 Alpha occ. eigenvalues -- -0.71579 -0.71440 -0.70970 -0.70926 -0.70078 Alpha occ. eigenvalues -- -0.70055 -0.69969 -0.69957 -0.63558 -0.63192 Alpha occ. eigenvalues -- -0.63023 -0.62899 -0.62487 -0.62482 -0.61274 Alpha occ. eigenvalues -- -0.61260 -0.60839 -0.60796 -0.60484 -0.60448 Alpha occ. eigenvalues -- -0.55242 -0.54175 -0.51609 -0.51577 -0.50819 Alpha occ. eigenvalues -- -0.50814 -0.50734 -0.50697 -0.49032 -0.48330 Alpha occ. eigenvalues -- -0.43535 -0.43476 -0.43471 -0.42980 -0.42974 Alpha occ. eigenvalues -- -0.42255 -0.41266 -0.40157 -0.38922 -0.38807 Alpha occ. eigenvalues -- -0.38232 -0.38102 -0.37822 -0.37755 -0.37583 Alpha occ. eigenvalues -- -0.37289 -0.37000 -0.36918 -0.36704 -0.36478 Alpha occ. eigenvalues -- -0.36427 -0.36105 -0.35731 -0.35656 -0.35472 Alpha occ. eigenvalues -- -0.35274 -0.35129 -0.35112 -0.34980 -0.34969 Alpha occ. eigenvalues -- -0.34904 -0.34755 -0.34603 -0.34468 -0.34331 Alpha occ. eigenvalues -- -0.34224 -0.34188 -0.33124 -0.32656 -0.32166 Alpha occ. eigenvalues -- -0.31998 -0.31572 -0.31533 -0.30671 -0.30242 Alpha occ. eigenvalues -- -0.30220 -0.29664 -0.29614 -0.29264 -0.28825 Alpha occ. eigenvalues -- -0.28790 -0.28602 -0.28341 -0.27245 -0.27172 Alpha occ. eigenvalues -- -0.23894 -0.23832 -0.22668 -0.21910 -0.21701 Alpha occ. eigenvalues -- -0.21331 -0.20718 -0.20287 -0.20125 -0.19867 Alpha occ. eigenvalues -- -0.17723 -0.15152 Alpha virt. eigenvalues -- -0.07673 -0.04558 -0.04489 -0.03610 -0.03042 Alpha virt. eigenvalues -- -0.03017 -0.02583 -0.02413 -0.00685 -0.00578 Alpha virt. eigenvalues -- -0.00094 0.02099 0.02405 0.02830 0.03607 Alpha virt. eigenvalues -- 0.03865 0.04208 0.04470 0.04808 0.05328 Alpha virt. eigenvalues -- 0.05712 0.05724 0.06093 0.06398 0.06467 Alpha virt. eigenvalues -- 0.06787 0.07198 0.07295 0.07692 0.07754 Alpha virt. eigenvalues -- 0.07764 0.07981 0.08747 0.09077 0.09425 Alpha virt. eigenvalues -- 0.09742 0.09778 0.09901 0.10251 0.10356 Alpha virt. eigenvalues -- 0.10998 0.11016 0.11266 0.11446 0.11693 Alpha virt. eigenvalues -- 0.12258 0.12498 0.12707 0.12864 0.13092 Alpha virt. eigenvalues -- 0.13204 0.13497 0.13609 0.14233 0.15272 Alpha virt. eigenvalues -- 0.15762 0.15880 0.15897 0.16171 0.16560 Alpha virt. eigenvalues -- 0.16896 0.16932 0.17547 0.17602 0.17832 Alpha virt. eigenvalues -- 0.18124 0.18224 0.18636 0.18965 0.19070 Alpha virt. eigenvalues -- 0.19417 0.19696 0.19781 0.19814 0.20370 Alpha virt. eigenvalues -- 0.20537 0.20840 0.21115 0.21598 0.22688 Alpha virt. eigenvalues -- 0.23676 0.24169 0.24274 0.24402 0.24610 Alpha virt. eigenvalues -- 0.25079 0.25080 0.25204 0.25663 0.25960 Alpha virt. eigenvalues -- 0.26616 0.26671 0.26734 0.27087 0.27314 Alpha virt. eigenvalues -- 0.27698 0.27875 0.28313 0.28427 0.28472 Alpha virt. eigenvalues -- 0.28655 0.28997 0.29031 0.29268 0.29616 Alpha virt. eigenvalues -- 0.29775 0.29820 0.30331 0.30486 0.30804 Alpha virt. eigenvalues -- 0.30969 0.31245 0.31376 0.31517 0.31782 Alpha virt. eigenvalues -- 0.32036 0.32655 0.32796 0.32863 0.33128 Alpha virt. eigenvalues -- 0.33359 0.33805 0.34049 0.34301 0.34375 Alpha virt. eigenvalues -- 0.35223 0.35850 0.36279 0.36418 0.36433 Alpha virt. eigenvalues -- 0.37132 0.37295 0.37572 0.37859 0.38448 Alpha virt. eigenvalues -- 0.38884 0.39226 0.39313 0.39350 0.40213 Alpha virt. eigenvalues -- 0.40243 0.40540 0.40609 0.40725 0.41091 Alpha virt. eigenvalues -- 0.41247 0.41612 0.41872 0.42277 0.43144 Alpha virt. eigenvalues -- 0.43279 0.43622 0.43971 0.44113 0.44679 Alpha virt. eigenvalues -- 0.44761 0.44890 0.45114 0.45212 0.45384 Alpha virt. eigenvalues -- 0.45618 0.46033 0.46051 0.46622 0.46826 Alpha virt. eigenvalues -- 0.47186 0.47578 0.48254 0.48516 0.48520 Alpha virt. eigenvalues -- 0.49154 0.49308 0.49545 0.49586 0.49919 Alpha virt. eigenvalues -- 0.50181 0.50502 0.50549 0.50878 0.51196 Alpha virt. eigenvalues -- 0.51362 0.51583 0.51718 0.51999 0.52027 Alpha virt. eigenvalues -- 0.52224 0.52273 0.52383 0.52716 0.52805 Alpha virt. eigenvalues -- 0.53144 0.53257 0.53488 0.53721 0.54288 Alpha virt. eigenvalues -- 0.54298 0.54646 0.54713 0.54866 0.55207 Alpha virt. eigenvalues -- 0.55266 0.55555 0.55907 0.56247 0.56433 Alpha virt. eigenvalues -- 0.56498 0.56911 0.56979 0.57015 0.57318 Alpha virt. eigenvalues -- 0.57427 0.57563 0.57949 0.58382 0.58542 Alpha virt. eigenvalues -- 0.59150 0.59464 0.59465 0.59583 0.59777 Alpha virt. eigenvalues -- 0.60094 0.60260 0.60603 0.60878 0.60976 Alpha virt. eigenvalues -- 0.61513 0.61861 0.62113 0.62176 0.62460 Alpha virt. eigenvalues -- 0.62486 0.62791 0.63432 0.63686 0.63687 Alpha virt. eigenvalues -- 0.63858 0.64338 0.64613 0.64725 0.65278 Alpha virt. eigenvalues -- 0.65757 0.66110 0.66142 0.66612 0.66801 Alpha virt. eigenvalues -- 0.67319 0.67487 0.68114 0.68419 0.68464 Alpha virt. eigenvalues -- 0.68836 0.69138 0.69439 0.69911 0.69928 Alpha virt. eigenvalues -- 0.70269 0.70645 0.71331 0.71605 0.71774 Alpha virt. eigenvalues -- 0.71943 0.72355 0.72787 0.73345 0.73644 Alpha virt. eigenvalues -- 0.73882 0.74043 0.74135 0.74409 0.74764 Alpha virt. eigenvalues -- 0.74812 0.75487 0.75764 0.75930 0.76362 Alpha virt. eigenvalues -- 0.76459 0.76869 0.76914 0.76993 0.77565 Alpha virt. eigenvalues -- 0.78053 0.78476 0.78681 0.78701 0.79435 Alpha virt. eigenvalues -- 0.79479 0.80332 0.80374 0.80658 0.80944 Alpha virt. eigenvalues -- 0.80959 0.81850 0.82390 0.82474 0.82922 Alpha virt. eigenvalues -- 0.83249 0.83485 0.83831 0.84140 0.84538 Alpha virt. eigenvalues -- 0.84549 0.85390 0.86090 0.86374 0.86820 Alpha virt. eigenvalues -- 0.86990 0.87376 0.87707 0.88152 0.88938 Alpha virt. eigenvalues -- 0.88989 0.89177 0.89541 0.89993 0.90902 Alpha virt. eigenvalues -- 0.91005 0.91776 0.92051 0.92588 0.93067 Alpha virt. eigenvalues -- 0.93214 0.93456 0.93791 0.94155 0.94509 Alpha virt. eigenvalues -- 0.94986 0.95159 0.95236 0.95504 0.95716 Alpha virt. eigenvalues -- 0.96620 0.96799 0.96971 0.97597 0.98109 Alpha virt. eigenvalues -- 0.98207 0.98268 0.98358 0.98364 0.98893 Alpha virt. eigenvalues -- 0.99770 1.00344 1.00565 1.00857 1.01366 Alpha virt. eigenvalues -- 1.01615 1.01933 1.02366 1.02960 1.03292 Alpha virt. eigenvalues -- 1.03301 1.03807 1.04372 1.04886 1.05280 Alpha virt. eigenvalues -- 1.05627 1.05984 1.06319 1.07086 1.07542 Alpha virt. eigenvalues -- 1.08209 1.08405 1.09140 1.09278 1.09511 Alpha virt. eigenvalues -- 1.09960 1.10329 1.10373 1.10594 1.10884 Alpha virt. eigenvalues -- 1.12075 1.12086 1.12530 1.13081 1.13222 Alpha virt. eigenvalues -- 1.13274 1.13921 1.14237 1.14818 1.15035 Alpha virt. eigenvalues -- 1.15820 1.15979 1.16329 1.16691 1.16749 Alpha virt. eigenvalues -- 1.17099 1.17268 1.17786 1.18127 1.18275 Alpha virt. eigenvalues -- 1.18563 1.18940 1.19347 1.19701 1.19790 Alpha virt. eigenvalues -- 1.20229 1.20438 1.21380 1.21598 1.21912 Alpha virt. eigenvalues -- 1.22013 1.22669 1.22845 1.23095 1.24014 Alpha virt. eigenvalues -- 1.24302 1.24750 1.25214 1.25617 1.25699 Alpha virt. eigenvalues -- 1.26675 1.26717 1.26921 1.27675 1.27803 Alpha virt. eigenvalues -- 1.28318 1.28348 1.28557 1.28852 1.29093 Alpha virt. eigenvalues -- 1.29506 1.29549 1.30006 1.30090 1.31030 Alpha virt. eigenvalues -- 1.31074 1.31864 1.32596 1.32702 1.32811 Alpha virt. eigenvalues -- 1.33057 1.33880 1.34210 1.34338 1.34684 Alpha virt. eigenvalues -- 1.35397 1.35765 1.36644 1.36844 1.37106 Alpha virt. eigenvalues -- 1.37883 1.38072 1.38354 1.38590 1.39270 Alpha virt. eigenvalues -- 1.39887 1.40086 1.40295 1.40592 1.41051 Alpha virt. eigenvalues -- 1.41375 1.41694 1.42687 1.43068 1.43274 Alpha virt. eigenvalues -- 1.43323 1.46032 1.46571 1.47028 1.47869 Alpha virt. eigenvalues -- 1.48163 1.48943 1.49347 1.50435 1.51894 Alpha virt. eigenvalues -- 1.52496 1.52691 1.52850 1.53250 1.53667 Alpha virt. eigenvalues -- 1.53873 1.56596 1.58105 1.58132 1.58783 Alpha virt. eigenvalues -- 1.59223 1.59336 1.60147 1.60480 1.60978 Alpha virt. eigenvalues -- 1.60984 1.61638 1.61915 1.61946 1.64042 Alpha virt. eigenvalues -- 1.64087 1.64476 1.65107 1.66088 1.66192 Alpha virt. eigenvalues -- 1.66281 1.67140 1.68739 1.68983 1.69720 Alpha virt. eigenvalues -- 1.69854 1.70739 1.71800 1.72353 1.72932 Alpha virt. eigenvalues -- 1.73242 1.73770 1.73975 1.74065 1.74393 Alpha virt. eigenvalues -- 1.75133 1.75379 1.75893 1.76276 1.76588 Alpha virt. eigenvalues -- 1.77110 1.77460 1.77869 1.79039 1.79632 Alpha virt. eigenvalues -- 1.79878 1.80427 1.80819 1.81328 1.81610 Alpha virt. eigenvalues -- 1.82259 1.82366 1.82591 1.83365 1.83853 Alpha virt. eigenvalues -- 1.84849 1.84993 1.85022 1.85747 1.86090 Alpha virt. eigenvalues -- 1.86503 1.86760 1.87157 1.87566 1.88120 Alpha virt. eigenvalues -- 1.88322 1.88809 1.89319 1.89500 1.89635 Alpha virt. eigenvalues -- 1.89864 1.89999 1.91209 1.91475 1.92433 Alpha virt. eigenvalues -- 1.92618 1.94418 1.94627 1.94813 1.95787 Alpha virt. eigenvalues -- 1.97099 1.97395 1.97777 1.98227 1.98598 Alpha virt. eigenvalues -- 1.98654 2.00679 2.01153 2.01606 2.04128 Alpha virt. eigenvalues -- 2.07638 2.08033 2.09407 2.09560 2.10000 Alpha virt. eigenvalues -- 2.10369 2.11011 2.11124 2.11316 2.11561 Alpha virt. eigenvalues -- 2.11917 2.12669 2.13240 2.13547 2.14161 Alpha virt. eigenvalues -- 2.14163 2.14636 2.14952 2.15305 2.15844 Alpha virt. eigenvalues -- 2.15983 2.16704 2.16779 2.17403 2.17524 Alpha virt. eigenvalues -- 2.17968 2.18454 2.18687 2.18804 2.19187 Alpha virt. eigenvalues -- 2.19571 2.19837 2.20673 2.20817 2.21022 Alpha virt. eigenvalues -- 2.21150 2.22136 2.22320 2.23013 2.23060 Alpha virt. eigenvalues -- 2.24310 2.24663 2.24950 2.25318 2.25586 Alpha virt. eigenvalues -- 2.25855 2.26117 2.26352 2.26588 2.26752 Alpha virt. eigenvalues -- 2.27663 2.27937 2.28373 2.29172 2.29568 Alpha virt. eigenvalues -- 2.30300 2.30527 2.31006 2.31681 2.32844 Alpha virt. eigenvalues -- 2.33572 2.33967 2.34382 2.35307 2.35796 Alpha virt. eigenvalues -- 2.36127 2.36451 2.36619 2.37305 2.37690 Alpha virt. eigenvalues -- 2.37712 2.38166 2.39124 2.39202 2.40911 Alpha virt. eigenvalues -- 2.41143 2.41324 2.41569 2.46037 2.46374 Alpha virt. eigenvalues -- 2.46876 2.47151 2.48260 2.48629 2.48927 Alpha virt. eigenvalues -- 2.49162 2.49226 2.50082 2.50104 2.50190 Alpha virt. eigenvalues -- 2.51946 2.51949 2.52601 2.52653 2.53264 Alpha virt. eigenvalues -- 2.53564 2.54387 2.54538 2.54814 2.55528 Alpha virt. eigenvalues -- 2.55577 2.56813 2.57574 2.57916 2.59513 Alpha virt. eigenvalues -- 2.60898 2.61743 2.61956 2.63714 2.63783 Alpha virt. eigenvalues -- 2.64659 2.64931 2.65663 2.66127 2.66489 Alpha virt. eigenvalues -- 2.68545 2.68752 2.69087 2.69328 2.70248 Alpha virt. eigenvalues -- 2.71029 2.71359 2.71897 2.72049 2.74690 Alpha virt. eigenvalues -- 2.75374 2.77210 2.79507 2.79525 2.79867 Alpha virt. eigenvalues -- 2.79916 2.81628 2.81630 2.81968 2.82096 Alpha virt. eigenvalues -- 2.82571 2.83572 2.84141 2.84929 2.85603 Alpha virt. eigenvalues -- 2.86204 2.87406 2.87452 2.87740 2.88259 Alpha virt. eigenvalues -- 2.88732 2.89953 2.90187 2.90502 2.90957 Alpha virt. eigenvalues -- 2.93557 2.93563 2.95309 2.96193 2.97209 Alpha virt. eigenvalues -- 2.97756 2.97780 2.98965 2.99890 2.99925 Alpha virt. eigenvalues -- 3.00674 3.02190 3.03612 3.03645 3.03727 Alpha virt. eigenvalues -- 3.03757 3.04151 3.06036 3.06252 3.06536 Alpha virt. eigenvalues -- 3.06923 3.07404 3.07709 3.08546 3.08656 Alpha virt. eigenvalues -- 3.09224 3.09412 3.09456 3.10424 3.10574 Alpha virt. eigenvalues -- 3.11484 3.12020 3.12111 3.12870 3.13096 Alpha virt. eigenvalues -- 3.13547 3.14278 3.14479 3.15898 3.16069 Alpha virt. eigenvalues -- 3.16496 3.16646 3.17202 3.17263 3.17626 Alpha virt. eigenvalues -- 3.17751 3.19421 3.19547 3.20416 3.20733 Alpha virt. eigenvalues -- 3.21333 3.21732 3.21783 3.21886 3.22858 Alpha virt. eigenvalues -- 3.23553 3.24311 3.24652 3.25704 3.26189 Alpha virt. eigenvalues -- 3.26895 3.27030 3.27394 3.28507 3.28591 Alpha virt. eigenvalues -- 3.28785 3.29109 3.29135 3.29848 3.29922 Alpha virt. eigenvalues -- 3.31104 3.31271 3.31853 3.32985 3.33356 Alpha virt. eigenvalues -- 3.33753 3.34029 3.34408 3.34553 3.34793 Alpha virt. eigenvalues -- 3.35470 3.36276 3.36979 3.37265 3.38022 Alpha virt. eigenvalues -- 3.38062 3.39000 3.39039 3.39686 3.39907 Alpha virt. eigenvalues -- 3.40217 3.40344 3.40442 3.40814 3.41099 Alpha virt. eigenvalues -- 3.41389 3.41438 3.41521 3.42253 3.42837 Alpha virt. eigenvalues -- 3.43228 3.43624 3.43711 3.43915 3.44173 Alpha virt. eigenvalues -- 3.44457 3.44678 3.45002 3.45690 3.45941 Alpha virt. eigenvalues -- 3.46323 3.47170 3.48060 3.48157 3.48868 Alpha virt. eigenvalues -- 3.48882 3.49980 3.50239 3.50908 3.51487 Alpha virt. eigenvalues -- 3.51697 3.52023 3.52367 3.52781 3.52864 Alpha virt. eigenvalues -- 3.53155 3.54134 3.55106 3.55414 3.55485 Alpha virt. eigenvalues -- 3.56116 3.56503 3.57291 3.57398 3.57767 Alpha virt. eigenvalues -- 3.58643 3.58684 3.59403 3.59680 3.59811 Alpha virt. eigenvalues -- 3.60593 3.61169 3.61185 3.62685 3.62750 Alpha virt. eigenvalues -- 3.63647 3.63682 3.63944 3.64492 3.64551 Alpha virt. eigenvalues -- 3.65083 3.65824 3.66715 3.66905 3.67233 Alpha virt. eigenvalues -- 3.68030 3.68966 3.69610 3.69766 3.70577 Alpha virt. eigenvalues -- 3.70665 3.70796 3.71579 3.71754 3.72240 Alpha virt. eigenvalues -- 3.72593 3.72695 3.72878 3.73562 3.74511 Alpha virt. eigenvalues -- 3.75411 3.75458 3.75876 3.77105 3.77181 Alpha virt. eigenvalues -- 3.77722 3.78268 3.78702 3.79242 3.79345 Alpha virt. eigenvalues -- 3.81856 3.82990 3.83945 3.84257 3.84301 Alpha virt. eigenvalues -- 3.84750 3.85170 3.85579 3.86685 3.87159 Alpha virt. eigenvalues -- 3.87571 3.87754 3.87902 3.88552 3.88590 Alpha virt. eigenvalues -- 3.89760 3.93765 3.95328 3.95714 3.96046 Alpha virt. eigenvalues -- 4.00079 4.00476 4.01498 4.01631 4.02135 Alpha virt. eigenvalues -- 4.02552 4.02795 4.03095 4.04556 4.04764 Alpha virt. eigenvalues -- 4.06087 4.06173 4.08061 4.08098 4.08380 Alpha virt. eigenvalues -- 4.08502 4.09413 4.10106 4.10835 4.10837 Alpha virt. eigenvalues -- 4.11564 4.11604 4.13128 4.13427 4.14498 Alpha virt. eigenvalues -- 4.14943 4.14963 4.15254 4.15578 4.16448 Alpha virt. eigenvalues -- 4.17147 4.18035 4.18467 4.19345 4.19511 Alpha virt. eigenvalues -- 4.19941 4.20732 4.21038 4.22266 4.22389 Alpha virt. eigenvalues -- 4.25552 4.26044 4.26830 4.27103 4.27601 Alpha virt. eigenvalues -- 4.28652 4.29819 4.30895 4.39773 4.39909 Alpha virt. eigenvalues -- 4.42144 4.42339 4.49247 4.49466 4.49784 Alpha virt. eigenvalues -- 4.49835 4.58854 4.58949 4.59989 4.60122 Alpha virt. eigenvalues -- 4.74129 4.74223 4.74628 4.74632 4.75730 Alpha virt. eigenvalues -- 4.76106 4.76875 4.77171 5.13595 5.13792 Alpha virt. eigenvalues -- 5.15947 5.16194 5.62657 7.23479 7.23918 Alpha virt. eigenvalues -- 11.26645 11.36063 11.58599 13.94694 13.95706 Alpha virt. eigenvalues -- 14.12710 14.14938 14.27060 14.27747 23.40366 Alpha virt. eigenvalues -- 23.41792 23.42521 23.43773 23.74348 23.74407 Alpha virt. eigenvalues -- 23.74529 23.75135 23.75474 23.76232 23.76682 Alpha virt. eigenvalues -- 23.76918 23.81709 23.82253 23.83249 23.83615 Alpha virt. eigenvalues -- 23.91602 23.91710 23.93648 23.93662 23.97453 Alpha virt. eigenvalues -- 23.97673 23.98548 23.98642 23.99132 23.99402 Alpha virt. eigenvalues -- 23.99679 24.00207 24.00695 24.01376 24.01466 Alpha virt. eigenvalues -- 24.01940 24.09043 24.09093 24.10763 24.11070 Alpha virt. eigenvalues -- 140.76332 163.09721 163.09764 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.028739 2 P 0.028752 3 C -0.165504 4 C 0.051457 5 C -0.179585 6 H 0.026898 7 C 0.158162 8 C -0.186632 9 H 0.025969 10 C 0.111083 11 C -0.255704 12 H 0.108969 13 C -0.315197 14 H 0.141066 15 C -0.358009 16 C 0.176554 17 C -0.230300 18 H 0.029516 19 C 0.185813 20 C -0.196865 21 H 0.031833 22 C 0.147311 23 C -0.262846 24 H 0.142334 25 C -0.226062 26 H 0.119112 27 C -0.165499 28 C 0.051442 29 C -0.179568 30 H 0.026904 31 C 0.158170 32 C -0.186648 33 H 0.025964 34 C 0.111078 35 C -0.255699 36 H 0.108967 37 C -0.315181 38 H 0.141048 39 C -0.358038 40 C 0.176547 41 C -0.230292 42 H 0.029517 43 C 0.185799 44 C -0.196856 45 H 0.031833 46 C 0.147326 47 C -0.262845 48 H 0.142336 49 C -0.226059 50 H 0.119113 51 Si 0.216050 52 H 0.103887 53 H 0.074832 54 H 0.075692 55 H 0.112150 56 H 0.103886 57 H 0.074831 58 H 0.075462 59 H 0.109138 60 H 0.075688 61 H 0.112154 62 H 0.072620 63 H 0.108162 64 H 0.075461 65 H 0.109138 66 H 0.072620 67 H 0.108162 68 C -0.254165 69 H 0.095937 70 H 0.086935 71 H 0.089036 72 C -0.254168 73 H 0.095938 74 H 0.086953 75 H 0.089020 76 C -0.249322 77 H 0.100592 78 H 0.089004 79 H 0.093902 80 C -0.249319 81 H 0.089004 82 H 0.093903 83 H 0.100593 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.028739 2 P 0.028752 3 C -0.165504 4 C 0.051457 5 C -0.152687 7 C 0.158162 8 C -0.160663 10 C 0.111083 11 C 0.037864 13 C 0.013711 15 C -0.358009 16 C 0.176554 17 C -0.200784 19 C 0.185813 20 C -0.165031 22 C 0.147311 23 C 0.060271 25 C 0.071767 27 C -0.165499 28 C 0.051442 29 C -0.152664 31 C 0.158170 32 C -0.160684 34 C 0.111078 35 C 0.037867 37 C 0.013707 39 C -0.358038 40 C 0.176547 41 C -0.200775 43 C 0.185799 44 C -0.165023 46 C 0.147326 47 C 0.060274 49 C 0.071773 51 Si 0.216050 68 C 0.017744 72 C 0.017743 76 C 0.034176 80 C 0.034181 Electronic spatial extent (au): = 21357.7461 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0002 Z= -1.1674 Tot= 1.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.7107 YY= -236.6485 ZZ= -256.1161 XY= 1.0413 XZ= -0.0005 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2189 YY= 11.8433 ZZ= -7.6243 XY= 1.0413 XZ= -0.0005 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= -0.0027 ZZZ= 2.8729 XYY= 0.0015 XXY= 0.0020 XXZ= -38.8689 XZZ= -0.0004 YZZ= -0.0005 YYZ= -13.0834 XYZ= -8.7663 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16285.1816 YYYY= -9633.4642 ZZZZ= -2993.0916 XXXY= -129.4043 XXXZ= -0.0269 YYYX= 177.8824 YYYZ= 0.0012 ZZZX= -0.0077 ZZZY= -0.0034 XXYY= -4490.4294 XXZZ= -3336.8575 YYZZ= -2081.3296 XXYZ= -0.0119 YYXZ= 0.0078 ZZXY= 14.8324 N-N= 5.277954165323D+03 E-N=-1.611512769705D+04 KE= 2.361864550281D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 30 17:14:15 2016, MaxMem= 2147483648 cpu: 14.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 17:14:18 2016, MaxMem= 2147483648 cpu: 15.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 17:14:18 2016, MaxMem= 2147483648 cpu: 1.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 17:15:32 2016, MaxMem= 2147483648 cpu: 592.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-5.20420814D-06-8.30681172D-05-4.59291833D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002370957 -0.000697953 -0.001098852 2 15 -0.002357876 0.000698515 -0.001130214 3 6 0.004347647 0.004193704 -0.000302108 4 6 0.001524889 -0.000521576 0.001639062 5 6 -0.007484753 0.002145087 -0.000212236 6 1 -0.001613666 0.000511736 -0.000249523 7 6 0.004659121 0.002704866 -0.002507732 8 6 0.000170811 -0.005925056 0.004398543 9 1 0.000240172 -0.001381238 0.000892059 10 6 -0.000398267 0.001840751 -0.000050390 11 6 0.000662994 0.003471950 -0.001773035 12 1 0.001656157 0.001439093 0.002356902 13 6 0.003718279 0.000066608 -0.000193044 14 1 0.001729850 -0.000158603 -0.002952148 15 6 -0.000967292 -0.005430366 -0.001791572 16 6 -0.000517017 0.000187901 0.003455461 17 6 0.003667782 0.005164356 -0.003957691 18 1 0.000499765 0.001116833 -0.001258337 19 6 -0.000228842 -0.005829594 -0.001452021 20 6 -0.001390459 0.003278378 0.006584279 21 1 -0.000495889 0.000590299 0.001486323 22 6 0.001106100 -0.000773662 -0.002256695 23 6 0.000820349 -0.002554505 -0.003023633 24 1 0.002332140 -0.001253191 0.001674073 25 6 -0.002376671 -0.002403559 0.001329938 26 1 0.002040491 -0.002743026 -0.000459057 27 6 -0.004344104 -0.004195179 -0.000337030 28 6 -0.001542484 0.000527150 0.001622182 29 6 0.007486855 -0.002146994 -0.000125423 30 1 0.001616324 -0.000512331 -0.000230439 31 6 -0.004632701 -0.002711838 -0.002550660 32 6 -0.000216681 0.005938090 0.004379209 33 1 -0.000250008 0.001383848 0.000885445 34 6 0.000397183 -0.001840147 -0.000040377 35 6 -0.000643504 -0.003477811 -0.001769284 36 1 -0.001681788 -0.001431792 0.002342847 37 6 -0.003713222 -0.000067077 -0.000233449 38 1 -0.001696887 0.000149811 -0.002971303 39 6 0.000984427 0.005421306 -0.001800068 40 6 0.000480660 -0.000174810 0.003463421 41 6 -0.003625346 -0.005178870 -0.003979788 42 1 -0.000485419 -0.001119666 -0.001260760 43 6 0.000244536 0.005824865 -0.001467918 44 6 0.001318619 -0.003255551 0.006609437 45 1 0.000479620 -0.000586800 0.001492980 46 6 -0.001080279 0.000766212 -0.002270917 47 6 -0.000788354 0.002546245 -0.003040064 48 1 -0.002349942 0.001257820 0.001645238 49 6 0.002360571 0.002408731 0.001350716 50 1 -0.002034529 0.002740243 -0.000488289 51 14 0.000001483 -0.000002844 -0.000561565 52 1 0.002012877 0.000823038 -0.002170693 53 1 -0.000467898 -0.001699018 0.002645325 54 1 -0.000444137 -0.003111135 0.000603090 55 1 0.000817689 0.002101008 0.001889030 56 1 -0.001988952 -0.000829219 -0.002188912 57 1 0.000439019 0.001706178 0.002645528 58 1 0.003309809 0.000358831 -0.000638059 59 1 -0.001516142 0.001149865 -0.002417739 60 1 0.000437569 0.003112696 0.000600010 61 1 -0.000838877 -0.002095335 0.001885588 62 1 -0.000409681 -0.002501820 -0.001603338 63 1 0.002864962 0.001018954 -0.000339242 64 1 -0.003302636 -0.000360707 -0.000673040 65 1 0.001542376 -0.001156523 -0.002397373 66 1 0.000426984 0.002497195 -0.001605966 67 1 -0.002860880 -0.001020320 -0.000367107 68 6 -0.002143736 -0.000782551 0.001753066 69 1 0.000556811 0.001809302 0.001906366 70 1 0.001016695 -0.002784492 -0.000082105 71 1 -0.001949855 0.000168299 -0.002178378 72 6 0.002122739 0.000789259 0.001775063 73 1 -0.000578985 -0.001802501 0.001906373 74 1 -0.001014294 0.002784431 -0.000104808 75 1 0.001975274 -0.000177762 -0.002154974 76 6 0.001063703 0.002902240 0.000502815 77 1 0.002577516 -0.000934248 0.000595274 78 1 -0.002036078 0.000315639 0.002065825 79 1 -0.001149778 0.001030352 -0.002416388 80 6 -0.001067991 -0.002901432 0.000497780 81 1 0.002012978 -0.000309805 0.002089420 82 1 0.001175729 -0.001037329 -0.002399815 83 1 -0.002584614 0.000936550 0.000564892 ------------------------------------------------------------------- Cartesian Forces: Max 0.007486855 RMS 0.002308628 Leave Link 716 at Thu Jun 30 17:15:33 2016, MaxMem= 2147483648 cpu: 1.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013128567 RMS 0.002438849 Search for a local minimum. Step number 1 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24388D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00440 Eigenvalues --- 0.00440 0.00451 0.00451 0.00459 0.00459 Eigenvalues --- 0.00474 0.00474 0.00484 0.00484 0.00507 Eigenvalues --- 0.00507 0.00521 0.00521 0.01198 0.01198 Eigenvalues --- 0.01239 0.01239 0.01284 0.01284 0.01317 Eigenvalues --- 0.01317 0.01344 0.01344 0.01379 0.01379 Eigenvalues --- 0.01448 0.01448 0.01484 0.01484 0.01689 Eigenvalues --- 0.01689 0.01826 0.01826 0.01934 0.01934 Eigenvalues --- 0.01966 0.01966 0.02029 0.02029 0.02037 Eigenvalues --- 0.02037 0.02040 0.02040 0.02055 0.02055 Eigenvalues --- 0.02060 0.02060 0.02082 0.02082 0.06933 Eigenvalues --- 0.06933 0.06948 0.06948 0.07067 0.07067 Eigenvalues --- 0.07081 0.07081 0.07105 0.07105 0.07132 Eigenvalues --- 0.07132 0.07163 0.07163 0.07186 0.07186 Eigenvalues --- 0.07192 0.07192 0.07228 0.07228 0.07246 Eigenvalues --- 0.07247 0.07301 0.07301 0.09739 0.09739 Eigenvalues --- 0.11665 0.11665 0.13765 0.13766 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19760 0.19761 Eigenvalues --- 0.21140 0.21141 0.22561 0.22561 0.23422 Eigenvalues --- 0.23422 0.23435 0.23435 0.23472 0.23472 Eigenvalues --- 0.23483 0.23483 0.24783 0.24783 0.24883 Eigenvalues --- 0.24883 0.24921 0.24921 0.24925 0.24925 Eigenvalues --- 0.24963 0.24963 0.24984 0.24984 0.24997 Eigenvalues --- 0.24997 0.24997 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.29924 0.29924 Eigenvalues --- 0.30001 0.30002 0.30058 0.30058 0.30167 Eigenvalues --- 0.30167 0.30238 0.30238 0.30507 0.30507 Eigenvalues --- 0.33173 0.33174 0.33183 0.33183 0.33276 Eigenvalues --- 0.33276 0.33327 0.33327 0.33374 0.33374 Eigenvalues --- 0.33389 0.33389 0.33416 0.33416 0.33423 Eigenvalues --- 0.33423 0.33429 0.33430 0.33431 0.33432 Eigenvalues --- 0.33465 0.33465 0.33484 0.33484 0.33495 Eigenvalues --- 0.33495 0.33500 0.33500 0.33505 0.33505 Eigenvalues --- 0.33523 0.33523 0.33674 0.33675 0.33932 Eigenvalues --- 0.33933 0.34480 0.34480 0.34488 0.34488 Eigenvalues --- 0.34552 0.34552 0.34579 0.34579 0.38252 Eigenvalues --- 0.38252 0.39032 0.39032 0.39687 0.39687 Eigenvalues --- 0.40288 0.40288 0.42124 0.42124 0.42873 Eigenvalues --- 0.42873 0.43722 0.43722 0.44197 0.44197 Eigenvalues --- 0.44750 0.44750 0.45062 0.45062 0.45169 Eigenvalues --- 0.45169 0.45833 0.45833 RFO step: Lambda=-1.54343140D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.29733049 RMS(Int)= 0.00919976 Iteration 2 RMS(Cart)= 0.03953775 RMS(Int)= 0.00025891 Iteration 3 RMS(Cart)= 0.00049587 RMS(Int)= 0.00022148 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022148 ITry= 1 IFail=0 DXMaxC= 1.24D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49546 0.00494 0.00000 0.02051 0.02051 3.51597 R2 3.53870 0.00498 0.00000 0.02195 0.02195 3.56065 R3 4.39473 0.00624 0.00000 0.04079 0.04079 4.43552 R4 3.49546 0.00494 0.00000 0.02050 0.02050 3.51596 R5 3.53873 0.00498 0.00000 0.02194 0.02194 3.56066 R6 4.39477 0.00624 0.00000 0.04077 0.04077 4.43554 R7 2.69244 -0.00187 0.00000 -0.00381 -0.00381 2.68863 R8 2.68702 -0.00238 0.00000 -0.00495 -0.00495 2.68207 R9 2.65543 -0.00408 0.00000 -0.00881 -0.00880 2.64663 R10 2.87848 -0.00401 0.00000 -0.01268 -0.01268 2.86581 R11 2.06514 -0.00171 0.00000 -0.00476 -0.00476 2.06038 R12 2.64971 -0.00522 0.00000 -0.01161 -0.01161 2.63810 R13 2.64970 -0.00518 0.00000 -0.01154 -0.01154 2.63816 R14 2.87492 -0.00328 0.00000 -0.01033 -0.01033 2.86459 R15 2.06528 -0.00166 0.00000 -0.00460 -0.00460 2.06068 R16 2.65593 -0.00421 0.00000 -0.00911 -0.00912 2.64681 R17 2.87961 -0.00564 0.00000 -0.01789 -0.01789 2.86171 R18 2.08210 -0.00270 0.00000 -0.00771 -0.00771 2.07439 R19 2.08314 -0.00336 0.00000 -0.00960 -0.00960 2.07354 R20 2.08570 -0.00293 0.00000 -0.00841 -0.00841 2.07729 R21 2.07883 -0.00342 0.00000 -0.00971 -0.00971 2.06912 R22 2.08373 -0.00317 0.00000 -0.00906 -0.00906 2.07467 R23 2.08481 -0.00278 0.00000 -0.00796 -0.00796 2.07685 R24 2.71228 -0.00145 0.00000 -0.00305 -0.00298 2.70930 R25 2.71686 -0.00013 0.00000 0.00017 0.00023 2.71709 R26 2.64148 -0.00423 0.00000 -0.00892 -0.00890 2.63258 R27 2.87632 -0.00396 0.00000 -0.01247 -0.01247 2.86385 R28 2.06409 -0.00176 0.00000 -0.00487 -0.00487 2.05922 R29 2.65746 -0.00494 0.00000 -0.01112 -0.01117 2.64628 R30 2.63859 -0.00515 0.00000 -0.01116 -0.01124 2.62735 R31 2.86965 -0.00344 0.00000 -0.01072 -0.01072 2.85892 R32 2.06365 -0.00167 0.00000 -0.00463 -0.00463 2.05901 R33 2.66658 -0.00382 0.00000 -0.00841 -0.00843 2.65815 R34 2.88115 -0.00408 0.00000 -0.01298 -0.01298 2.86817 R35 2.08143 -0.00268 0.00000 -0.00763 -0.00763 2.07380 R36 2.08243 -0.00299 0.00000 -0.00854 -0.00854 2.07388 R37 2.08399 -0.00283 0.00000 -0.00809 -0.00809 2.07590 R38 2.07444 -0.00328 0.00000 -0.00924 -0.00924 2.06520 R39 2.08182 -0.00259 0.00000 -0.00738 -0.00738 2.07444 R40 2.08190 -0.00315 0.00000 -0.00900 -0.00900 2.07290 R41 2.69243 -0.00187 0.00000 -0.00381 -0.00381 2.68862 R42 2.68703 -0.00238 0.00000 -0.00495 -0.00495 2.68208 R43 2.65544 -0.00408 0.00000 -0.00881 -0.00880 2.64664 R44 2.87848 -0.00401 0.00000 -0.01268 -0.01268 2.86581 R45 2.06514 -0.00171 0.00000 -0.00476 -0.00476 2.06038 R46 2.64970 -0.00522 0.00000 -0.01161 -0.01161 2.63809 R47 2.64971 -0.00518 0.00000 -0.01154 -0.01154 2.63817 R48 2.87492 -0.00328 0.00000 -0.01033 -0.01033 2.86459 R49 2.06528 -0.00166 0.00000 -0.00460 -0.00460 2.06068 R50 2.65592 -0.00421 0.00000 -0.00911 -0.00912 2.64680 R51 2.87960 -0.00564 0.00000 -0.01789 -0.01789 2.86171 R52 2.08209 -0.00270 0.00000 -0.00771 -0.00771 2.07439 R53 2.08314 -0.00336 0.00000 -0.00960 -0.00960 2.07354 R54 2.08570 -0.00293 0.00000 -0.00841 -0.00841 2.07729 R55 2.07883 -0.00342 0.00000 -0.00971 -0.00971 2.06912 R56 2.08373 -0.00317 0.00000 -0.00906 -0.00906 2.07467 R57 2.08481 -0.00278 0.00000 -0.00796 -0.00796 2.07685 R58 2.71227 -0.00145 0.00000 -0.00304 -0.00297 2.70930 R59 2.71687 -0.00013 0.00000 0.00016 0.00023 2.71710 R60 2.64149 -0.00423 0.00000 -0.00892 -0.00891 2.63258 R61 2.87632 -0.00396 0.00000 -0.01248 -0.01248 2.86385 R62 2.06409 -0.00176 0.00000 -0.00486 -0.00486 2.05922 R63 2.65746 -0.00494 0.00000 -0.01112 -0.01117 2.64628 R64 2.63859 -0.00515 0.00000 -0.01116 -0.01124 2.62735 R65 2.86964 -0.00344 0.00000 -0.01072 -0.01072 2.85892 R66 2.06365 -0.00167 0.00000 -0.00463 -0.00463 2.05901 R67 2.66658 -0.00382 0.00000 -0.00841 -0.00843 2.65815 R68 2.88115 -0.00408 0.00000 -0.01298 -0.01298 2.86817 R69 2.08143 -0.00268 0.00000 -0.00763 -0.00763 2.07380 R70 2.08242 -0.00299 0.00000 -0.00854 -0.00854 2.07388 R71 2.08399 -0.00283 0.00000 -0.00809 -0.00809 2.07590 R72 2.07444 -0.00328 0.00000 -0.00924 -0.00924 2.06520 R73 2.08182 -0.00259 0.00000 -0.00738 -0.00738 2.07444 R74 2.08190 -0.00315 0.00000 -0.00900 -0.00900 2.07290 R75 2.08731 -0.00240 0.00000 -0.00690 -0.00690 2.08041 R76 2.08300 -0.00287 0.00000 -0.00820 -0.00820 2.07480 R77 2.08327 -0.00282 0.00000 -0.00808 -0.00808 2.07519 R78 2.08731 -0.00240 0.00000 -0.00690 -0.00690 2.08041 R79 2.08300 -0.00287 0.00000 -0.00820 -0.00820 2.07480 R80 2.08326 -0.00282 0.00000 -0.00808 -0.00808 2.07518 R81 2.08748 -0.00246 0.00000 -0.00709 -0.00709 2.08039 R82 2.08173 -0.00284 0.00000 -0.00810 -0.00810 2.07363 R83 2.08304 -0.00276 0.00000 -0.00788 -0.00788 2.07516 R84 2.08173 -0.00284 0.00000 -0.00810 -0.00810 2.07363 R85 2.08304 -0.00275 0.00000 -0.00788 -0.00788 2.07516 R86 2.08748 -0.00246 0.00000 -0.00709 -0.00709 2.08039 A1 1.83537 0.00386 0.00000 0.02394 0.02272 1.85809 A2 1.85574 0.00577 0.00000 0.04792 0.04715 1.90288 A3 1.30246 0.00602 0.00000 0.05692 0.05580 1.35826 A4 1.83537 0.00386 0.00000 0.02395 0.02273 1.85809 A5 1.85573 0.00577 0.00000 0.04790 0.04713 1.90286 A6 1.30239 0.00602 0.00000 0.05697 0.05585 1.35824 A7 2.07693 -0.00043 0.00000 -0.00310 -0.00319 2.07375 A8 2.11877 0.00385 0.00000 0.01314 0.01300 2.13177 A9 2.08037 -0.00352 0.00000 -0.01304 -0.01312 2.06725 A10 2.08810 0.00022 0.00000 0.00120 0.00119 2.08929 A11 2.12941 0.00284 0.00000 0.01049 0.01047 2.13988 A12 2.06567 -0.00306 0.00000 -0.01172 -0.01173 2.05394 A13 2.08037 -0.00190 0.00000 -0.00737 -0.00737 2.07300 A14 2.11426 0.00373 0.00000 0.01437 0.01438 2.12864 A15 2.08842 -0.00184 0.00000 -0.00704 -0.00704 2.08137 A16 2.07712 -0.00459 0.00000 -0.01949 -0.01950 2.05763 A17 2.10219 0.00235 0.00000 0.00996 0.00995 2.11215 A18 2.10387 0.00224 0.00000 0.00954 0.00953 2.11340 A19 2.08567 -0.00167 0.00000 -0.00630 -0.00630 2.07937 A20 2.11894 0.00341 0.00000 0.01297 0.01296 2.13189 A21 2.07852 -0.00174 0.00000 -0.00670 -0.00669 2.07183 A22 2.08458 0.00070 0.00000 0.00297 0.00298 2.08755 A23 2.13730 0.00239 0.00000 0.00884 0.00884 2.14614 A24 2.06121 -0.00309 0.00000 -0.01181 -0.01181 2.04940 A25 1.93889 0.00222 0.00000 0.01281 0.01279 1.95168 A26 1.92265 -0.00019 0.00000 -0.00184 -0.00184 1.92081 A27 1.93100 0.00093 0.00000 0.00591 0.00588 1.93688 A28 1.90162 -0.00131 0.00000 -0.00860 -0.00859 1.89302 A29 1.86981 -0.00132 0.00000 -0.00610 -0.00615 1.86366 A30 1.89859 -0.00044 0.00000 -0.00276 -0.00276 1.89583 A31 1.95740 -0.00023 0.00000 -0.00113 -0.00113 1.95626 A32 1.91942 0.00003 0.00000 -0.00006 -0.00007 1.91936 A33 1.94068 0.00132 0.00000 0.00758 0.00757 1.94825 A34 1.88695 0.00010 0.00000 0.00049 0.00049 1.88744 A35 1.87178 -0.00050 0.00000 -0.00244 -0.00244 1.86935 A36 1.88507 -0.00078 0.00000 -0.00481 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D142 2.82349 0.00005 0.00000 0.00175 0.00174 2.82523 D143 -1.37255 -0.00005 0.00000 0.00054 0.00053 -1.37202 D144 -2.40327 0.00008 0.00000 0.00200 0.00201 -2.40126 D145 -0.30292 0.00007 0.00000 0.00182 0.00183 -0.30109 D146 1.78422 -0.00004 0.00000 0.00061 0.00062 1.78484 D147 3.00094 0.00219 0.00000 0.06393 0.06310 3.06404 D148 -0.15711 0.00143 0.00000 0.03967 0.03880 -0.11831 D149 -0.05790 0.00027 0.00000 0.00764 0.00779 -0.05011 D150 3.06724 -0.00050 0.00000 -0.01662 -0.01651 3.05073 D151 -2.99075 -0.00153 0.00000 -0.05849 -0.05912 -3.04987 D152 0.21989 -0.00139 0.00000 -0.05774 -0.05824 0.16165 D153 0.05931 -0.00004 0.00000 0.00135 0.00123 0.06054 D154 -3.01323 0.00010 0.00000 0.00210 0.00211 -3.01112 D155 -3.13462 -0.00032 0.00000 -0.01033 -0.01032 3.13824 D156 0.00810 -0.00025 0.00000 -0.00916 -0.00935 -0.00125 D157 0.02298 0.00038 0.00000 0.01309 0.01287 0.03585 D158 -3.11749 0.00045 0.00000 0.01426 0.01385 -3.10364 D159 1.16851 0.00051 0.00000 0.01735 0.01731 1.18582 D160 -3.01911 0.00048 0.00000 0.01708 0.01703 -3.00209 D161 -0.91119 0.00040 0.00000 0.01612 0.01605 -0.89514 D162 -1.98925 -0.00022 0.00000 -0.00640 -0.00633 -1.99558 D163 0.10631 -0.00024 0.00000 -0.00667 -0.00661 0.09970 D164 2.21423 -0.00033 0.00000 -0.00762 -0.00758 2.20665 D165 0.04061 -0.00002 0.00000 0.00115 0.00120 0.04181 D166 -3.06658 -0.00017 0.00000 -0.00353 -0.00342 -3.07000 D167 -3.09985 0.00005 0.00000 0.00232 0.00218 -3.09767 D168 0.07614 -0.00010 0.00000 -0.00236 -0.00244 0.07370 D169 3.10942 0.00005 0.00000 -0.00128 -0.00130 3.10812 D170 -0.03873 0.00029 0.00000 0.00828 0.00841 -0.03033 D171 -0.06682 0.00020 0.00000 0.00343 0.00336 -0.06346 D172 3.06821 0.00044 0.00000 0.01299 0.01306 3.08127 D173 -2.79101 -0.00003 0.00000 0.00045 0.00046 -2.79055 D174 -0.67337 0.00007 0.00000 0.00160 0.00160 -0.67177 D175 1.40597 -0.00010 0.00000 -0.00030 -0.00030 1.40567 D176 0.38557 -0.00006 0.00000 -0.00378 -0.00378 0.38178 D177 2.50320 0.00004 0.00000 -0.00263 -0.00264 2.50056 D178 -1.70064 -0.00012 0.00000 -0.00453 -0.00454 -1.70518 D179 -0.01169 -0.00026 0.00000 -0.00937 -0.00950 -0.02119 D180 3.06601 -0.00001 0.00000 -0.00863 -0.00886 3.05714 D181 3.12339 -0.00002 0.00000 0.00012 0.00013 3.12353 D182 -0.08210 0.00023 0.00000 0.00087 0.00077 -0.08133 D183 -0.77150 -0.00025 0.00000 0.00407 0.00396 -0.76754 D184 1.30072 0.00083 0.00000 0.01651 0.01649 1.31720 D185 -2.88839 -0.00004 0.00000 0.00662 0.00655 -2.88184 D186 2.43755 -0.00024 0.00000 0.00430 0.00432 2.44187 D187 -1.77342 0.00083 0.00000 0.01674 0.01685 -1.75657 D188 0.32066 -0.00004 0.00000 0.00685 0.00691 0.32757 Item Value Threshold Converged? Maximum Force 0.013129 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 1.237511 0.001800 NO RMS Displacement 0.328763 0.001200 NO Predicted change in Energy=-1.006649D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 17:15:37 2016, MaxMem= 2147483648 cpu: 32.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.22D-01 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.785428 0.056840 0.875515 2 15 0 1.785257 -0.057073 0.875492 3 6 0 -3.362611 -0.350810 -0.023392 4 6 0 -4.541229 0.380425 0.293488 5 6 0 -5.754390 0.040585 -0.318266 6 1 0 -6.646334 0.616892 -0.071132 7 6 0 -5.857425 -1.025655 -1.213474 8 6 0 -4.712579 -1.786339 -1.457713 9 1 0 -4.781855 -2.654327 -2.114153 10 6 0 -3.476765 -1.481963 -0.873007 11 6 0 -4.551317 1.521168 1.292705 12 1 0 -4.065721 2.419909 0.890901 13 6 0 -2.316465 -2.407749 -1.172822 14 1 0 -1.717757 -2.619639 -0.280901 15 6 0 -1.458874 1.888383 0.577059 16 6 0 -1.002768 2.617281 1.724302 17 6 0 -0.639396 3.957038 1.607082 18 1 0 -0.299083 4.488944 2.495168 19 6 0 -0.701987 4.636038 0.383958 20 6 0 -1.189991 3.949167 -0.721975 21 1 0 -1.274822 4.472479 -1.673887 22 6 0 -1.585303 2.600403 -0.665671 23 6 0 -0.947952 1.985610 3.100774 24 1 0 -0.181517 1.201511 3.146277 25 6 0 -2.199674 2.043673 -1.936980 26 1 0 -1.878462 1.023304 -2.160614 27 6 0 3.362316 0.350934 -0.023459 28 6 0 4.541097 -0.380081 0.293292 29 6 0 5.754158 -0.039928 -0.318499 30 1 0 6.646238 -0.616066 -0.071467 31 6 0 5.856918 1.026414 -1.213611 32 6 0 4.711897 1.786887 -1.457717 33 1 0 4.780953 2.654954 -2.114075 34 6 0 3.476184 1.482198 -0.872971 35 6 0 4.551483 -1.520903 1.292416 36 1 0 4.066056 -2.419717 0.890571 37 6 0 2.315666 2.407773 -1.172598 38 1 0 1.717073 2.619561 -0.280571 39 6 0 1.459025 -1.888662 0.576918 40 6 0 1.003147 -2.617739 1.724138 41 6 0 0.640077 -3.957573 1.606855 42 1 0 0.299943 -4.489611 2.494930 43 6 0 0.702747 -4.636477 0.383682 44 6 0 1.190528 -3.949422 -0.722235 45 1 0 1.275421 -4.472659 -1.674183 46 6 0 1.585550 -2.600575 -0.665869 47 6 0 0.948265 -1.986166 3.100652 48 1 0 0.181667 -1.202231 3.146237 49 6 0 2.199759 -2.043646 -1.937171 50 1 0 1.878328 -1.023333 -2.160743 51 14 0 -0.000109 -0.000246 -0.647180 52 1 0 3.293988 -2.016370 -1.853729 53 1 0 1.929897 -2.686844 -2.783772 54 1 0 -2.690109 -3.361357 -1.568215 55 1 0 -1.638115 -1.977269 -1.922741 56 1 0 -3.293906 2.016620 -1.853503 57 1 0 -1.929706 2.686855 -2.783560 58 1 0 5.584156 -1.775045 1.562609 59 1 0 4.006360 -1.247864 2.207103 60 1 0 2.689066 3.361444 -1.568068 61 1 0 1.637254 1.977164 -1.922387 62 1 0 0.709881 -2.746294 3.855490 63 1 0 1.910677 -1.519532 3.351173 64 1 0 -5.583922 1.775508 1.562974 65 1 0 -4.006201 1.247942 2.207340 66 1 0 -0.709374 2.745642 3.855647 67 1 0 -1.910449 1.519161 3.351313 68 6 0 -7.172507 -1.349756 -1.894203 69 1 0 -7.284122 -0.768461 -2.822444 70 1 0 -7.228797 -2.413961 -2.158329 71 1 0 -8.024086 -1.106019 -1.245107 72 6 0 7.171877 1.350873 -1.894409 73 1 0 7.283073 0.770475 -2.823263 74 1 0 7.228335 2.415324 -2.157512 75 1 0 8.023589 1.106301 -1.245808 76 6 0 -0.213693 6.063375 0.269598 77 1 0 0.882600 6.080308 0.170485 78 1 0 -0.639940 6.560881 -0.610694 79 1 0 -0.474104 6.644397 1.164294 80 6 0 0.214751 -6.063909 0.269251 81 1 0 0.641020 -6.561252 -0.611121 82 1 0 0.475363 -6.644949 1.163877 83 1 0 -0.881549 -6.081060 0.170234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1088910 0.0693353 0.0510047 Leave Link 202 at Thu Jun 30 17:15:37 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5179.1890568825 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1781197853 Hartrees. Nuclear repulsion after empirical dispersion term = 5179.0109370972 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 17:15:38 2016, MaxMem= 2147483648 cpu: 5.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 4.09D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.14D-07 NDBF= 5165 NBFD= 5165 NRank= 5124 NBFDU= 5124 S*AI*S= 14.2146877774 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1155 1155 1155 1155 1155 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 17:23:31 2016, MaxMem= 2147483648 cpu: 3767.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 17:23:32 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 -0.000026 -0.000013 -0.042159 Ang= -4.83 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.56506263324 Leave Link 401 at Thu Jun 30 17:23:53 2016, MaxMem= 2147483648 cpu: 171.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 690000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.68121816030 DIIS: error= 9.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.68121816030 IErMin= 1 ErrMin= 9.21D-03 ErrMax= 9.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 1.46D-01 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.16D-04 MaxDP=2.21D-02 OVMax= 7.11D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.14D-04 CP: 9.91D-01 E= -2369.91011694110 Delta-E= -0.228898780796 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.91011694110 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 1.46D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.190D-01 0.981D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.188D-01 0.981D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=4.08D-02 DE=-2.29D-01 OVMax= 5.66D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.92D-04 CP: 9.92D-01 9.35D-01 E= -2369.89015498285 Delta-E= 0.019961958245 Rises=F Damp=F DIIS: error= 3.69D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.91011694110 IErMin= 2 ErrMin= 1.21D-03 ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 2.66D-03 IDIUse=3 WtCom= 1.41D-01 WtEn= 8.59D-01 Coeff-Com: -0.109D-02 0.732D+00 0.269D+00 Coeff-En: 0.000D+00 0.812D+00 0.188D+00 Coeff: -0.154D-03 0.801D+00 0.199D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=2.34D-02 DE= 2.00D-02 OVMax= 3.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.64D-05 CP: 9.91D-01 9.68D-01 4.87D-01 E= -2369.91211270629 Delta-E= -0.021957723442 Rises=F Damp=F DIIS: error= 6.94D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.91211270629 IErMin= 4 ErrMin= 6.94D-04 ErrMax= 6.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.66D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.94D-03 Coeff-Com: -0.135D-02 0.407D+00 0.171D-01 0.577D+00 Coeff-En: 0.000D+00 0.341D+00 0.000D+00 0.659D+00 Coeff: -0.134D-02 0.407D+00 0.170D-01 0.577D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.10D-05 MaxDP=9.12D-03 DE=-2.20D-02 OVMax= 1.18D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.91D-01 9.83D-01 2.88D-01 8.35D-01 E= -2369.91345937405 Delta-E= -0.001346667756 Rises=F Damp=F DIIS: error= 2.18D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91345937405 IErMin= 5 ErrMin= 2.18D-04 ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-05 BMatP= 1.08D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 Coeff-Com: -0.693D-03 0.190D+00-0.166D-01 0.376D+00 0.452D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.691D-03 0.189D+00-0.165D-01 0.375D+00 0.453D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.05D-06 MaxDP=1.55D-03 DE=-1.35D-03 OVMax= 2.20D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 4.40D-06 CP: 9.91D-01 9.83D-01 3.00D-01 8.36D-01 5.85D-01 E= -2369.91349761855 Delta-E= -0.000038244495 Rises=F Damp=F DIIS: error= 7.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91349761855 IErMin= 6 ErrMin= 7.85D-05 ErrMax= 7.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-06 BMatP= 3.91D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03 0.692D-01-0.136D-01 0.171D+00 0.305D+00 0.469D+00 Coeff: -0.256D-03 0.692D-01-0.136D-01 0.171D+00 0.305D+00 0.469D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.71D-04 DE=-3.82D-05 OVMax= 9.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -2369.91332047630 Delta-E= 0.000177142247 Rises=F Damp=F DIIS: error= 4.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91332047630 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 4.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-06 BMatP= 8.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=2.87D-06 MaxDP=2.71D-04 DE= 1.77D-04 OVMax= 1.70D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.21D-05 CP: 1.00D+00 E= -2369.91330767395 Delta-E= 0.000012802350 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.91332047630 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 1.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 8.19D-06 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: 0.632D+00 0.368D+00 Coeff-En: 0.717D+00 0.283D+00 Coeff: 0.679D+00 0.321D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=4.44D-06 MaxDP=2.67D-04 DE= 1.28D-05 OVMax= 1.59D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 1.00D+00 9.73D-01 E= -2369.91332722508 Delta-E= -0.000019551132 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.91332722508 IErMin= 1 ErrMin= 4.69D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 8.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-01 0.250D+00 0.701D+00 Coeff: 0.491D-01 0.250D+00 0.701D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.81D-04 DE=-1.96D-05 OVMax= 5.12D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 9.95D-01 7.78D-01 E= -2369.91332922137 Delta-E= -0.000001996292 Rises=F Damp=F DIIS: error= 2.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.91332922137 IErMin= 4 ErrMin= 2.85D-05 ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 2.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02 0.149D+00 0.481D+00 0.375D+00 Coeff: -0.521D-02 0.149D+00 0.481D+00 0.375D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=1.38D-04 DE=-2.00D-06 OVMax= 2.83D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.65D-07 CP: 1.00D+00 9.97D-01 7.89D-01 4.37D-01 E= -2369.91332987416 Delta-E= -0.000000652783 Rises=F Damp=F DIIS: error= 6.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.91332987416 IErMin= 5 ErrMin= 6.01D-06 ErrMax= 6.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-08 BMatP= 6.11D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.809D-01 0.268D+00 0.246D+00 0.411D+00 Coeff: -0.579D-02 0.809D-01 0.268D+00 0.246D+00 0.411D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.12D-05 DE=-6.53D-07 OVMax= 5.65D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.50D-07 CP: 1.00D+00 9.98D-01 7.83D-01 4.49D-01 7.57D-01 E= -2369.91332990312 Delta-E= -0.000000028961 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.91332990312 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-09 BMatP= 3.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.322D-02 0.357D-01 0.121D+00 0.122D+00 0.304D+00 0.421D+00 Coeff: -0.322D-02 0.357D-01 0.121D+00 0.122D+00 0.304D+00 0.421D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=9.04D-08 MaxDP=2.03D-05 DE=-2.90D-08 OVMax= 2.47D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.09D-08 CP: 1.00D+00 9.98D-01 7.85D-01 4.78D-01 7.53D-01 CP: 6.15D-01 E= -2369.91332990920 Delta-E= -0.000000006078 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.91332990920 IErMin= 7 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-10 BMatP= 5.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.988D-02 0.345D-01 0.389D-01 0.131D+00 0.278D+00 Coeff-Com: 0.509D+00 Coeff: -0.105D-02 0.988D-02 0.345D-01 0.389D-01 0.131D+00 0.278D+00 Coeff: 0.509D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.17D-08 MaxDP=6.10D-06 DE=-6.08D-09 OVMax= 8.62D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 9.98D-01 7.86D-01 4.66D-01 7.63D-01 CP: 6.89D-01 7.00D-01 E= -2369.91332990960 Delta-E= -0.000000000402 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.91332990960 IErMin= 8 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-11 BMatP= 5.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-03 0.259D-02 0.927D-02 0.118D-01 0.505D-01 0.134D+00 Coeff-Com: 0.345D+00 0.447D+00 Coeff: -0.367D-03 0.259D-02 0.927D-02 0.118D-01 0.505D-01 0.134D+00 Coeff: 0.345D+00 0.447D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=2.41D-06 DE=-4.02D-10 OVMax= 3.12D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 6.91D-09 CP: 1.00D+00 9.98D-01 7.86D-01 4.69D-01 7.60D-01 CP: 6.78D-01 7.37D-01 6.51D-01 E= -2369.91332990978 Delta-E= -0.000000000179 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.91332990978 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 9.62D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.507D-03 0.189D-02 0.326D-02 0.190D-01 0.604D-01 Coeff-Com: 0.185D+00 0.315D+00 0.415D+00 Coeff: -0.110D-03 0.507D-03 0.189D-02 0.326D-02 0.190D-01 0.604D-01 Coeff: 0.185D+00 0.315D+00 0.415D+00 Gap= 0.064 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=4.28D-07 DE=-1.79D-10 OVMax= 1.38D-06 SCF Done: E(RB97D) = -2369.91332991 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0033 KE= 2.362233086876D+03 PE=-1.591759906205D+04 EE= 6.006441708169D+03 Leave Link 502 at Thu Jun 30 17:30:36 2016, MaxMem= 2147483648 cpu: 3158.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 17:30:38 2016, MaxMem= 2147483648 cpu: 14.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 17:30:38 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 17:31:48 2016, MaxMem= 2147483648 cpu: 555.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 5.60575291D-05 2.04413726D-05-3.57243726D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.003316535 -0.001483020 -0.001661373 2 15 0.003336193 0.001482147 -0.001633149 3 6 -0.000029323 0.000002049 -0.002832251 4 6 -0.000490033 -0.003344314 -0.000180233 5 6 -0.001658909 0.000546239 -0.000129970 6 1 0.000152198 -0.000284862 0.000254365 7 6 0.003192487 0.001657209 -0.001682904 8 6 -0.000209604 -0.000729813 0.001224223 9 1 -0.000212847 0.000150320 -0.000108178 10 6 -0.000292378 -0.000460689 -0.000849572 11 6 -0.000737076 0.000739898 -0.001149613 12 1 -0.000591167 -0.000573512 -0.000027522 13 6 0.000158486 0.000010366 -0.000592215 14 1 -0.001348207 0.000169884 0.001320648 15 6 0.002925754 -0.003501295 -0.000898288 16 6 -0.000358914 0.002637566 0.000629921 17 6 -0.000550070 0.000682002 -0.001377862 18 1 0.000021581 -0.000203456 0.000281088 19 6 -0.001548302 -0.003520841 0.000336553 20 6 0.000027587 0.001833294 0.000677321 21 1 -0.000012778 -0.000320852 -0.000301199 22 6 -0.000308348 0.001113427 0.002503072 23 6 -0.001158031 -0.001733456 -0.001324222 24 1 -0.000454137 0.000902332 0.000104779 25 6 0.002322680 0.002281830 0.002863861 26 1 0.000445943 0.001299834 0.000037648 27 6 0.000059219 -0.000010920 -0.002829865 28 6 0.000491009 0.003343930 -0.000184577 29 6 0.001660137 -0.000546727 -0.000110724 30 1 -0.000155199 0.000285627 0.000251753 31 6 -0.003173524 -0.001663261 -0.001713223 32 6 0.000197144 0.000733324 0.001224754 33 1 0.000213731 -0.000150480 -0.000105363 34 6 0.000302087 0.000457676 -0.000849083 35 6 0.000750586 -0.000743360 -0.001139746 36 1 0.000591539 0.000574303 -0.000023036 37 6 -0.000152414 -0.000011714 -0.000591203 38 1 0.001331558 -0.000165632 0.001333580 39 6 -0.002919147 0.003496948 -0.000940173 40 6 0.000353435 -0.002635153 0.000640222 41 6 0.000565023 -0.000686913 -0.001369282 42 1 -0.000024425 0.000204699 0.000280213 43 6 0.001545863 0.003521117 0.000343599 44 6 -0.000034597 -0.001830160 0.000681726 45 1 0.000015905 0.000319635 -0.000302264 46 6 0.000281544 -0.001105903 0.002509416 47 6 0.001172030 0.001730020 -0.001316335 48 1 0.000453282 -0.000902766 0.000113184 49 6 -0.002353500 -0.002273832 0.002846487 50 1 -0.000446423 -0.001299161 0.000036471 51 14 -0.000013481 0.000002319 0.002733465 52 1 -0.001822479 -0.000195600 0.000456242 53 1 -0.000277713 -0.001341223 -0.000460014 54 1 -0.000664563 -0.000217570 0.000077458 55 1 -0.000304571 -0.000054563 -0.000036628 56 1 0.001816931 0.000196414 0.000475386 57 1 0.000282850 0.001339794 -0.000460483 58 1 0.000311901 0.000453657 0.000172056 59 1 -0.000015200 0.000290770 0.000035393 60 1 0.000664096 0.000217723 0.000084294 61 1 0.000303769 0.000052832 -0.000034605 62 1 0.000062365 -0.000249899 0.000130212 63 1 0.000925022 -0.000146130 0.000471500 64 1 -0.000313874 -0.000453065 0.000169974 65 1 0.000015103 -0.000290825 0.000036540 66 1 -0.000063758 0.000250213 0.000128681 67 1 -0.000929574 0.000147897 0.000460598 68 6 -0.001703106 -0.000718542 0.001057341 69 1 0.000288551 0.000248607 0.000014933 70 1 0.000156795 -0.000186740 -0.000144707 71 1 0.000032955 -0.000073019 -0.000277317 72 6 0.001690333 0.000722933 0.001074444 73 1 -0.000288395 -0.000248839 0.000012324 74 1 -0.000155339 0.000186242 -0.000147632 75 1 -0.000029402 0.000071976 -0.000277472 76 6 0.000544141 0.001671338 -0.000041409 77 1 0.000333003 -0.000582574 0.000054272 78 1 -0.000177658 -0.000110421 0.000096399 79 1 -0.000192118 -0.000136449 -0.000119590 80 6 -0.000543051 -0.001671191 -0.000042743 81 1 0.000176335 0.000110858 0.000098092 82 1 0.000193214 0.000136208 -0.000117680 83 1 -0.000334199 0.000583283 0.000049220 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521117 RMS 0.001172046 Leave Link 716 at Thu Jun 30 17:31:48 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035813183 RMS 0.003173696 Search for a local minimum. Step number 2 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .31737D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 8.14D-03 DEPred=-1.01D-02 R=-8.08D-01 Trust test=-8.08D-01 RLast= 5.45D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75506. Iteration 1 RMS(Cart)= 0.22177127 RMS(Int)= 0.00497332 Iteration 2 RMS(Cart)= 0.02938992 RMS(Int)= 0.00008645 Iteration 3 RMS(Cart)= 0.00022388 RMS(Int)= 0.00004095 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004095 ITry= 1 IFail=0 DXMaxC= 9.34D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51597 -0.00329 -0.01549 0.00000 -0.01549 3.50048 R2 3.56065 -0.00460 -0.01657 0.00000 -0.01657 3.54408 R3 4.43552 -0.00470 -0.03080 0.00000 -0.03080 4.40472 R4 3.51596 -0.00329 -0.01548 0.00000 -0.01548 3.50048 R5 3.56066 -0.00460 -0.01656 0.00000 -0.01656 3.54410 R6 4.43554 -0.00470 -0.03079 0.00000 -0.03079 4.40475 R7 2.68863 -0.00287 0.00288 0.00000 0.00288 2.69151 R8 2.68207 -0.00157 0.00374 0.00000 0.00374 2.68580 R9 2.64663 0.00015 0.00665 0.00000 0.00665 2.65327 R10 2.86581 -0.00055 0.00957 0.00000 0.00957 2.87538 R11 2.06038 0.00028 0.00359 0.00000 0.00359 2.06397 R12 2.63810 0.00156 0.00877 0.00000 0.00877 2.64687 R13 2.63816 0.00161 0.00872 0.00000 0.00872 2.64688 R14 2.86459 -0.00156 0.00780 0.00000 0.00780 2.87239 R15 2.06068 0.00022 0.00347 0.00000 0.00347 2.06415 R16 2.64681 0.00013 0.00689 0.00000 0.00689 2.65369 R17 2.86171 0.00175 0.01351 0.00000 0.01351 2.87522 R18 2.07439 0.00065 0.00582 0.00000 0.00582 2.08021 R19 2.07354 -0.00027 0.00725 0.00000 0.00725 2.08079 R20 2.07729 -0.00001 0.00635 0.00000 0.00635 2.08364 R21 2.06912 0.00187 0.00733 0.00000 0.00733 2.07645 R22 2.07467 -0.00030 0.00684 0.00000 0.00684 2.08151 R23 2.07685 0.00020 0.00601 0.00000 0.00601 2.08286 R24 2.70930 -0.00176 0.00225 0.00000 0.00224 2.71153 R25 2.71709 -0.00874 -0.00017 0.00000 -0.00019 2.71691 R26 2.63258 0.00158 0.00672 0.00000 0.00672 2.63930 R27 2.86385 -0.00036 0.00942 0.00000 0.00942 2.87327 R28 2.05922 0.00034 0.00367 0.00000 0.00367 2.06290 R29 2.64628 0.00200 0.00844 0.00000 0.00845 2.65473 R30 2.62735 0.00192 0.00849 0.00000 0.00850 2.63585 R31 2.85892 -0.00088 0.00810 0.00000 0.00810 2.86702 R32 2.05901 0.00040 0.00350 0.00000 0.00350 2.06251 R33 2.65815 -0.00078 0.00637 0.00000 0.00637 2.66452 R34 2.86817 0.00137 0.00980 0.00000 0.00980 2.87797 R35 2.07380 0.00086 0.00576 0.00000 0.00576 2.07956 R36 2.07388 -0.00009 0.00645 0.00000 0.00645 2.08033 R37 2.07590 -0.00048 0.00611 0.00000 0.00611 2.08201 R38 2.06520 0.00084 0.00698 0.00000 0.00698 2.07218 R39 2.07444 0.00183 0.00557 0.00000 0.00557 2.08001 R40 2.07290 -0.00051 0.00679 0.00000 0.00679 2.07970 R41 2.68862 -0.00287 0.00288 0.00000 0.00288 2.69150 R42 2.68208 -0.00157 0.00374 0.00000 0.00374 2.68582 R43 2.64664 0.00015 0.00665 0.00000 0.00664 2.65328 R44 2.86581 -0.00055 0.00957 0.00000 0.00957 2.87538 R45 2.06038 0.00028 0.00359 0.00000 0.00359 2.06397 R46 2.63809 0.00156 0.00877 0.00000 0.00877 2.64686 R47 2.63817 0.00161 0.00871 0.00000 0.00872 2.64689 R48 2.86459 -0.00156 0.00780 0.00000 0.00780 2.87239 R49 2.06068 0.00021 0.00347 0.00000 0.00347 2.06415 R50 2.64680 0.00013 0.00689 0.00000 0.00689 2.65369 R51 2.86171 0.00175 0.01351 0.00000 0.01351 2.87522 R52 2.07439 0.00066 0.00582 0.00000 0.00582 2.08021 R53 2.07354 -0.00027 0.00725 0.00000 0.00725 2.08079 R54 2.07729 -0.00001 0.00635 0.00000 0.00635 2.08364 R55 2.06912 0.00186 0.00733 0.00000 0.00733 2.07646 R56 2.07467 -0.00030 0.00684 0.00000 0.00684 2.08151 R57 2.07685 0.00020 0.00601 0.00000 0.00601 2.08286 R58 2.70930 -0.00176 0.00224 0.00000 0.00223 2.71153 R59 2.71710 -0.00874 -0.00017 0.00000 -0.00018 2.71692 R60 2.63258 0.00158 0.00673 0.00000 0.00672 2.63930 R61 2.86385 -0.00036 0.00942 0.00000 0.00942 2.87327 R62 2.05922 0.00034 0.00367 0.00000 0.00367 2.06290 R63 2.64628 0.00200 0.00844 0.00000 0.00845 2.65473 R64 2.62735 0.00192 0.00849 0.00000 0.00850 2.63585 R65 2.85892 -0.00088 0.00810 0.00000 0.00810 2.86702 R66 2.05901 0.00040 0.00350 0.00000 0.00350 2.06251 R67 2.65815 -0.00078 0.00636 0.00000 0.00637 2.66451 R68 2.86817 0.00137 0.00980 0.00000 0.00980 2.87797 R69 2.07380 0.00086 0.00576 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0.00430 0.00000 0.00430 3.09234 D128 -0.03906 0.00016 0.00177 0.00000 0.00176 -0.03730 D129 -0.04950 0.00009 0.00066 0.00000 0.00067 -0.04883 D130 3.10658 -0.00002 -0.00187 0.00000 -0.00187 3.10471 D131 1.52519 -0.00011 -0.00195 0.00000 -0.00196 1.52323 D132 -2.67071 -0.00013 -0.00140 0.00000 -0.00141 -2.67212 D133 -0.56064 -0.00003 -0.00298 0.00000 -0.00298 -0.56363 D134 -1.62058 0.00008 0.00179 0.00000 0.00180 -1.61879 D135 0.46670 0.00006 0.00234 0.00000 0.00235 0.46905 D136 2.57677 0.00015 0.00076 0.00000 0.00077 2.57754 D137 -0.02260 0.00047 0.00573 0.00000 0.00574 -0.01685 D138 3.10426 0.00010 0.00576 0.00000 0.00577 3.11003 D139 3.13343 0.00036 0.00321 0.00000 0.00321 3.13664 D140 -0.02290 -0.00001 0.00324 0.00000 0.00324 -0.01966 D141 0.72506 -0.00030 -0.00144 0.00000 -0.00144 0.72362 D142 2.82523 -0.00017 -0.00131 0.00000 -0.00131 2.82392 D143 -1.37202 -0.00005 -0.00040 0.00000 -0.00040 -1.37242 D144 -2.40126 0.00007 -0.00152 0.00000 -0.00152 -2.40278 D145 -0.30109 0.00020 -0.00138 0.00000 -0.00139 -0.30248 D146 1.78484 0.00032 -0.00047 0.00000 -0.00047 1.78437 D147 3.06404 -0.00144 -0.04765 0.00000 -0.04750 3.01654 D148 -0.11831 0.00050 -0.02930 0.00000 -0.02914 -0.14745 D149 -0.05011 -0.00078 -0.00588 0.00000 -0.00591 -0.05602 D150 3.05073 0.00115 0.01247 0.00000 0.01245 3.06317 D151 -3.04987 0.00122 0.04464 0.00000 0.04476 -3.00511 D152 0.16165 0.00340 0.04398 0.00000 0.04407 0.20572 D153 0.06054 0.00093 -0.00093 0.00000 -0.00091 0.05964 D154 -3.01112 0.00310 -0.00159 0.00000 -0.00160 -3.01272 D155 3.13824 0.00048 0.00780 0.00000 0.00780 -3.13715 D156 -0.00125 0.00015 0.00706 0.00000 0.00709 0.00584 D157 0.03585 -0.00142 -0.00972 0.00000 -0.00968 0.02617 D158 -3.10364 -0.00175 -0.01046 0.00000 -0.01038 -3.11403 D159 1.18582 -0.00107 -0.01307 0.00000 -0.01307 1.17276 D160 -3.00209 -0.00104 -0.01286 0.00000 -0.01285 -3.01493 D161 -0.89514 -0.00068 -0.01212 0.00000 -0.01211 -0.90725 D162 -1.99558 0.00071 0.00478 0.00000 0.00476 -1.99081 D163 0.09970 0.00074 0.00499 0.00000 0.00498 0.10468 D164 2.20665 0.00111 0.00573 0.00000 0.00572 2.21237 D165 0.04181 0.00022 -0.00090 0.00000 -0.00091 0.04090 D166 -3.07000 -0.00033 0.00259 0.00000 0.00256 -3.06744 D167 -3.09767 -0.00012 -0.00165 0.00000 -0.00162 -3.09930 D168 0.07370 -0.00066 0.00184 0.00000 0.00186 0.07556 D169 3.10812 -0.00102 0.00098 0.00000 0.00098 3.10910 D170 -0.03033 -0.00017 -0.00635 0.00000 -0.00637 -0.03670 D171 -0.06346 -0.00045 -0.00254 0.00000 -0.00252 -0.06599 D172 3.08127 0.00039 -0.00986 0.00000 -0.00988 3.07140 D173 -2.79055 0.00031 -0.00035 0.00000 -0.00035 -2.79090 D174 -0.67177 0.00024 -0.00121 0.00000 -0.00121 -0.67298 D175 1.40567 0.00024 0.00023 0.00000 0.00023 1.40590 D176 0.38178 -0.00023 0.00285 0.00000 0.00286 0.38464 D177 2.50056 -0.00030 0.00199 0.00000 0.00200 2.50256 D178 -1.70518 -0.00031 0.00343 0.00000 0.00343 -1.70175 D179 -0.02119 -0.00031 0.00717 0.00000 0.00720 -0.01399 D180 3.05714 -0.00298 0.00669 0.00000 0.00674 3.06388 D181 3.12353 0.00053 -0.00010 0.00000 -0.00010 3.12343 D182 -0.08133 -0.00214 -0.00058 0.00000 -0.00056 -0.08189 D183 -0.76754 -0.00006 -0.00299 0.00000 -0.00297 -0.77051 D184 1.31720 -0.00107 -0.01245 0.00000 -0.01245 1.30476 D185 -2.88184 -0.00101 -0.00495 0.00000 -0.00494 -2.88677 D186 2.44187 0.00228 -0.00326 0.00000 -0.00327 2.43860 D187 -1.75657 0.00127 -0.01272 0.00000 -0.01274 -1.76932 D188 0.32757 0.00133 -0.00522 0.00000 -0.00523 0.32234 Item Value Threshold Converged? Maximum Force 0.035813 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.934231 0.001800 NO RMS Displacement 0.247905 0.001200 NO Predicted change in Energy=-2.763888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 17:31:50 2016, MaxMem= 2147483648 cpu: 15.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.22D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.737925 0.160411 1.000943 2 15 0 1.737913 -0.160437 1.000969 3 6 0 -3.310988 -0.178884 0.083531 4 6 0 -4.436827 0.663573 0.310119 5 6 0 -5.654424 0.383173 -0.330344 6 1 0 -6.509446 1.040218 -0.156717 7 6 0 -5.797950 -0.731194 -1.166669 8 6 0 -4.708311 -1.596196 -1.328926 9 1 0 -4.822240 -2.493412 -1.941421 10 6 0 -3.472412 -1.346377 -0.710761 11 6 0 -4.373007 1.868592 1.236983 12 1 0 -3.789125 2.686914 0.788440 13 6 0 -2.357743 -2.362740 -0.909484 14 1 0 -1.807149 -2.560533 0.020628 15 6 0 -1.297474 1.938634 0.599418 16 6 0 -0.636320 2.666076 1.644688 17 6 0 -0.131605 3.945409 1.401333 18 1 0 0.371759 4.480423 2.208835 19 6 0 -0.261072 4.554035 0.141832 20 6 0 -0.951434 3.878670 -0.864568 21 1 0 -1.083221 4.357087 -1.836667 22 6 0 -1.484467 2.587942 -0.669630 23 6 0 -0.491089 2.086492 3.042834 24 1 0 0.180951 1.215127 3.033336 25 6 0 -2.303456 2.013980 -1.818202 26 1 0 -2.110792 0.947789 -1.987144 27 6 0 3.310952 0.178895 0.083532 28 6 0 4.436814 -0.663537 0.310066 29 6 0 5.654396 -0.383079 -0.330409 30 1 0 6.509441 -1.040104 -0.156824 31 6 0 5.797876 0.731323 -1.166689 32 6 0 4.708210 1.596308 -1.328890 33 1 0 4.822102 2.493555 -1.941347 34 6 0 3.472331 1.346433 -0.710714 35 6 0 4.373051 -1.868588 1.236893 36 1 0 3.789184 -2.686914 0.788342 37 6 0 2.357634 2.362778 -0.909340 38 1 0 1.807174 2.560617 0.020845 39 6 0 1.297486 -1.938672 0.599418 40 6 0 0.636375 -2.666157 1.644682 41 6 0 0.131715 -3.945512 1.401318 42 1 0 -0.371607 -4.480554 2.208825 43 6 0 0.261186 -4.554112 0.141806 44 6 0 0.951504 -3.878700 -0.864594 45 1 0 1.083291 -4.357105 -1.836699 46 6 0 1.484497 -2.587958 -0.669647 47 6 0 0.491124 -2.086591 3.042832 48 1 0 -0.180938 -1.215243 3.033335 49 6 0 2.303465 -2.013974 -1.818226 50 1 0 2.110768 -0.947794 -1.987189 51 14 0 -0.000013 -0.000079 -0.544015 52 1 0 3.377916 -2.108449 -1.598775 53 1 0 2.076623 -2.564436 -2.743805 54 1 0 -2.777205 -3.315829 -1.268583 55 1 0 -1.624629 -2.012438 -1.654258 56 1 0 -3.377905 2.108494 -1.598760 57 1 0 -2.076593 2.564416 -2.743792 58 1 0 5.388829 -2.234070 1.453813 59 1 0 3.881199 -1.603963 2.187585 60 1 0 2.777035 3.315847 -1.268562 61 1 0 1.624402 2.012432 -1.653977 62 1 0 0.075142 -2.842767 3.726249 63 1 0 1.469842 -1.752347 3.422637 64 1 0 -5.388770 2.234099 1.453937 65 1 0 -3.881140 1.603927 2.187655 66 1 0 -0.075092 2.842653 3.726260 67 1 0 -1.469816 1.752268 3.422630 68 6 0 -7.111831 -0.996074 -1.883579 69 1 0 -7.138235 -0.460254 -2.848084 70 1 0 -7.238693 -2.070581 -2.088547 71 1 0 -7.966029 -0.650206 -1.280472 72 6 0 7.111717 0.996291 -1.883639 73 1 0 7.137665 0.461373 -2.848658 74 1 0 7.239005 2.070934 -2.087632 75 1 0 7.965896 0.649481 -1.281049 76 6 0 0.379734 5.903403 -0.123408 77 1 0 1.452867 5.767916 -0.343049 78 1 0 -0.086782 6.401918 -0.986582 79 1 0 0.295088 6.560924 0.755972 80 6 0 -0.379598 -5.903485 -0.123459 81 1 0 0.086884 -6.401951 -0.986680 82 1 0 -0.294905 -6.561043 0.755887 83 1 0 -1.452743 -5.767999 -0.343048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1131943 0.0723182 0.0527309 Leave Link 202 at Thu Jun 30 17:31:51 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5252.0013623852 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1925486684 Hartrees. Nuclear repulsion after empirical dispersion term = 5251.8088137168 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 17:31:51 2016, MaxMem= 2147483648 cpu: 4.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 4.08D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 8.68D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.0799689332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1135 1135 1135 1135 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 17:41:08 2016, MaxMem= 2147483648 cpu: 4432.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 17:41:08 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999948 -0.000007 -0.000003 -0.010224 Ang= -1.17 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999489 0.000019 0.000010 0.031953 Ang= 3.66 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.45D-01 Max alpha theta= 6.214 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 17:41:16 2016, MaxMem= 2147483648 cpu: 58.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92324745780 DIIS: error= 2.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92324745780 IErMin= 1 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 69.500 Goal= None Shift= 0.000 RMSDP=4.86D-05 MaxDP=2.84D-03 OVMax= 2.27D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.85D-05 CP: 1.00D+00 E= -2369.92337820392 Delta-E= -0.000130746113 Rises=F Damp=F DIIS: error= 5.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92337820392 IErMin= 2 ErrMin= 5.37D-05 ErrMax= 5.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 1.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.770D-01 0.923D+00 Coeff: 0.770D-01 0.923D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=7.74D-04 DE=-1.31D-04 OVMax= 1.93D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92301854242 Delta-E= 0.000359661501 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92301854242 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 3.13D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=7.74D-04 DE= 3.60D-04 OVMax= 4.51D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 E= -2369.92291682854 Delta-E= 0.000101713878 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92301854242 IErMin= 1 ErrMin= 1.14D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.13D-05 IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01 Coeff-Com: 0.671D+00 0.329D+00 Coeff-En: 0.754D+00 0.246D+00 Coeff: 0.724D+00 0.276D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=8.47D-06 MaxDP=9.34D-04 DE= 1.02D-04 OVMax= 2.95D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 7.56D-06 CP: 1.00D+00 8.65D-01 E= -2369.92305105475 Delta-E= -0.000134226217 Rises=F Damp=F DIIS: error= 4.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92305105475 IErMin= 3 ErrMin= 4.95D-05 ErrMax= 4.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 3.13D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D+00 0.110D+00 0.564D+00 Coeff: 0.326D+00 0.110D+00 0.564D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.30D-04 DE=-1.34D-04 OVMax= 8.65D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.66D-06 CP: 1.00D+00 8.64D-01 1.07D+00 E= -2369.92305170370 Delta-E= -0.000000648950 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92305170370 IErMin= 3 ErrMin= 4.95D-05 ErrMax= 6.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.232D-01-0.351D-01 0.516D+00 0.496D+00 Coeff: 0.232D-01-0.351D-01 0.516D+00 0.496D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.17D-04 DE=-6.49D-07 OVMax= 5.45D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 5.95D-07 CP: 1.00D+00 8.65D-01 1.11D+00 5.46D-01 E= -2369.92305477507 Delta-E= -0.000003071366 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92305477507 IErMin= 5 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-07 BMatP= 2.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02-0.305D-01 0.318D+00 0.338D+00 0.379D+00 Coeff: -0.382D-02-0.305D-01 0.318D+00 0.338D+00 0.379D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.92D-07 MaxDP=2.81D-05 DE=-3.07D-06 OVMax= 1.42D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.52D-07 CP: 1.00D+00 8.67D-01 1.11D+00 5.63D-01 5.18D-01 E= -2369.92305497647 Delta-E= -0.000000201397 Rises=F Damp=F DIIS: error= 5.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92305497647 IErMin= 6 ErrMin= 5.42D-06 ErrMax= 5.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-08 BMatP= 2.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.453D-02-0.190D-01 0.188D+00 0.204D+00 0.276D+00 0.356D+00 Coeff: -0.453D-02-0.190D-01 0.188D+00 0.204D+00 0.276D+00 0.356D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.44D-07 MaxDP=1.39D-05 DE=-2.01D-07 OVMax= 4.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 8.93D-08 CP: 1.00D+00 8.67D-01 1.11D+00 5.60D-01 5.71D-01 CP: 5.80D-01 E= -2369.92305500180 Delta-E= -0.000000025330 Rises=F Damp=F DIIS: error= 8.04D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92305500180 IErMin= 7 ErrMin= 8.04D-07 ErrMax= 8.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 2.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02-0.613D-02 0.605D-01 0.670D-01 0.101D+00 0.207D+00 Coeff-Com: 0.573D+00 Coeff: -0.178D-02-0.613D-02 0.605D-01 0.670D-01 0.101D+00 0.207D+00 Coeff: 0.573D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.61D-08 MaxDP=4.39D-06 DE=-2.53D-08 OVMax= 9.41D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 8.68D-01 1.11D+00 5.61D-01 5.62D-01 CP: 6.17D-01 7.79D-01 E= -2369.92305500271 Delta-E= -0.000000000912 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92305500271 IErMin= 8 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 9.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-03-0.149D-02 0.148D-01 0.168D-01 0.293D-01 0.854D-01 Coeff-Com: 0.359D+00 0.497D+00 Coeff: -0.547D-03-0.149D-02 0.148D-01 0.168D-01 0.293D-01 0.854D-01 Coeff: 0.359D+00 0.497D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=8.30D-07 DE=-9.12D-10 OVMax= 2.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.90D-09 CP: 1.00D+00 8.68D-01 1.11D+00 5.61D-01 5.62D-01 CP: 6.11D-01 8.03D-01 7.62D-01 E= -2369.92305500298 Delta-E= -0.000000000271 Rises=F Damp=F DIIS: error= 8.27D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92305500298 IErMin= 9 ErrMin= 8.27D-08 ErrMax= 8.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 1.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03-0.385D-03 0.378D-02 0.429D-02 0.870D-02 0.304D-01 Coeff-Com: 0.152D+00 0.281D+00 0.520D+00 Coeff: -0.169D-03-0.385D-03 0.378D-02 0.429D-02 0.870D-02 0.304D-01 Coeff: 0.152D+00 0.281D+00 0.520D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.67D-09 MaxDP=5.23D-07 DE=-2.71D-10 OVMax= 9.73D-07 SCF Done: E(RB97D) = -2369.92305500 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0034 KE= 2.361931233402D+03 PE=-1.606291761810D+04 EE= 6.079254515975D+03 Leave Link 502 at Thu Jun 30 17:47:34 2016, MaxMem= 2147483648 cpu: 2971.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 17:47:36 2016, MaxMem= 2147483648 cpu: 14.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 17:47:37 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 17:48:50 2016, MaxMem= 2147483648 cpu: 588.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.15915124D-05-5.75243111D-05-4.33817680D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000578633 -0.000649782 -0.000864179 2 15 -0.000568434 0.000652183 -0.000876632 3 6 0.003191841 0.002805844 -0.001466591 4 6 0.000809793 -0.001698809 0.000636588 5 6 -0.006057940 0.001736578 -0.000360221 6 1 -0.001165202 0.000316155 -0.000146782 7 6 0.004295452 0.002432114 -0.002251795 8 6 0.000003709 -0.004609561 0.003666192 9 1 0.000119527 -0.000991249 0.000668569 10 6 -0.000327053 0.001209693 -0.000245449 11 6 0.000251655 0.002761891 -0.001710015 12 1 0.000905120 0.000925119 0.001639813 13 6 0.002477376 0.000278958 -0.000312258 14 1 0.000446963 0.000075568 -0.001431428 15 6 -0.000037034 -0.004864646 -0.001496340 16 6 -0.000641746 0.000965006 0.002686936 17 6 0.001780485 0.004207689 -0.003750196 18 1 0.000333897 0.000785755 -0.000903601 19 6 -0.000755125 -0.005170292 -0.001143047 20 6 -0.000958685 0.003062990 0.005034843 21 1 -0.000345072 0.000418489 0.001030184 22 6 0.000659015 -0.000357081 -0.001023577 23 6 0.000182376 -0.002297206 -0.002696535 24 1 0.001479953 -0.000636354 0.001019140 25 6 -0.000885006 -0.000755381 0.002372065 26 1 0.001635112 -0.001485467 -0.000101072 27 6 -0.003175999 -0.002811492 -0.001492554 28 6 -0.000816634 0.001701320 0.000623736 29 6 0.006061794 -0.001738205 -0.000290090 30 1 0.001166698 -0.000316393 -0.000133182 31 6 -0.004271354 -0.002438813 -0.002291584 32 6 -0.000042310 0.004620373 0.003652698 33 1 -0.000127045 0.000993194 0.000664413 34 6 0.000328816 -0.001210236 -0.000238631 35 6 -0.000232498 -0.002767450 -0.001704161 36 1 -0.000922613 -0.000919954 0.001632175 37 6 -0.002472569 -0.000279053 -0.000338117 38 1 -0.000432660 -0.000079605 -0.001437697 39 6 0.000050188 0.004857167 -0.001512340 40 6 0.000613867 -0.000955154 0.002697423 41 6 -0.001738583 -0.004221387 -0.003756000 42 1 -0.000323524 -0.000787596 -0.000905115 43 6 0.000768980 0.005166113 -0.001150818 44 6 0.000903981 -0.003045649 0.005054160 45 1 0.000333764 -0.000416210 0.001034692 46 6 -0.000647413 0.000353460 -0.001031760 47 6 -0.000153588 0.002289692 -0.002705451 48 1 -0.001490318 0.000638578 0.001001281 49 6 0.000857897 0.000763288 0.002381430 50 1 -0.001633367 0.001484340 -0.000122689 51 14 -0.000003545 -0.000001341 0.000455659 52 1 0.000862435 0.000283464 -0.000945484 53 1 -0.000501165 -0.001766313 0.001891974 54 1 -0.000541752 -0.002378667 0.000511066 55 1 0.000621002 0.001542904 0.001458007 56 1 -0.000852001 -0.000286007 -0.000953335 57 1 0.000480575 0.001771370 0.001892440 58 1 0.002570145 0.000421618 -0.000490256 59 1 -0.001133195 0.000960309 -0.001829151 60 1 0.000535964 0.002380174 0.000510950 61 1 -0.000637790 -0.001539237 0.001455261 62 1 -0.000186069 -0.001900445 -0.001238031 63 1 0.002356305 0.000775813 -0.000071845 64 1 -0.002564663 -0.000422888 -0.000516986 65 1 0.001152926 -0.000965414 -0.001813643 66 1 0.000199566 0.001896830 -0.001241435 67 1 -0.002355036 -0.000776108 -0.000095120 68 6 -0.002032526 -0.000760195 0.001568037 69 1 0.000444219 0.001452468 0.001436327 70 1 0.000819662 -0.002150667 -0.000054558 71 1 -0.001448078 0.000079064 -0.001739280 72 6 0.002013714 0.000766282 0.001588872 73 1 -0.000460715 -0.001447397 0.001436301 74 1 -0.000818069 0.002150604 -0.000072555 75 1 0.001468401 -0.000086503 -0.001722023 76 6 0.000904049 0.002594308 0.000294453 77 1 0.002036498 -0.000846222 0.000430220 78 1 -0.001552570 0.000234306 0.001625734 79 1 -0.000969003 0.000691752 -0.001865798 80 6 -0.000905990 -0.002593732 0.000290523 81 1 0.001534353 -0.000229572 0.001643740 82 1 0.000989010 -0.000697019 -0.001852383 83 1 -0.002041783 0.000847932 0.000405889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006061794 RMS 0.001820121 Leave Link 716 at Thu Jun 30 17:48:51 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008586525 RMS 0.001575557 Search for a local minimum. Step number 3 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15756D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00403 0.00440 Eigenvalues --- 0.00442 0.00451 0.00451 0.00459 0.00459 Eigenvalues --- 0.00474 0.00474 0.00484 0.00484 0.00507 Eigenvalues --- 0.00520 0.00521 0.00656 0.01192 0.01218 Eigenvalues --- 0.01237 0.01250 0.01284 0.01284 0.01317 Eigenvalues --- 0.01342 0.01344 0.01364 0.01378 0.01417 Eigenvalues --- 0.01445 0.01471 0.01484 0.01603 0.01689 Eigenvalues --- 0.01808 0.01826 0.01925 0.01934 0.01963 Eigenvalues --- 0.01966 0.02003 0.02029 0.02037 0.02037 Eigenvalues --- 0.02040 0.02040 0.02040 0.02055 0.02055 Eigenvalues --- 0.02060 0.02064 0.02082 0.02129 0.06927 Eigenvalues --- 0.06927 0.06928 0.06938 0.07056 0.07056 Eigenvalues --- 0.07069 0.07070 0.07085 0.07087 0.07125 Eigenvalues --- 0.07126 0.07150 0.07151 0.07176 0.07177 Eigenvalues --- 0.07178 0.07179 0.07204 0.07204 0.07239 Eigenvalues --- 0.07250 0.07284 0.07284 0.09631 0.09951 Eigenvalues --- 0.11763 0.12327 0.13766 0.14077 0.15342 Eigenvalues --- 0.15997 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16059 0.19508 0.19771 Eigenvalues --- 0.20716 0.21140 0.21413 0.22561 0.22678 Eigenvalues --- 0.23420 0.23431 0.23432 0.23441 0.23471 Eigenvalues --- 0.23477 0.23482 0.24640 0.24760 0.24790 Eigenvalues --- 0.24911 0.24918 0.24929 0.24929 0.24934 Eigenvalues --- 0.24950 0.24968 0.24972 0.24985 0.24985 Eigenvalues --- 0.24995 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.28858 0.29924 0.29946 Eigenvalues --- 0.30002 0.30002 0.30058 0.30118 0.30167 Eigenvalues --- 0.30214 0.30238 0.30460 0.30507 0.32307 Eigenvalues --- 0.33173 0.33178 0.33183 0.33202 0.33276 Eigenvalues --- 0.33288 0.33327 0.33336 0.33374 0.33378 Eigenvalues --- 0.33389 0.33397 0.33416 0.33418 0.33423 Eigenvalues --- 0.33426 0.33429 0.33431 0.33432 0.33437 Eigenvalues --- 0.33461 0.33465 0.33482 0.33484 0.33489 Eigenvalues --- 0.33495 0.33500 0.33502 0.33505 0.33518 Eigenvalues --- 0.33523 0.33630 0.33674 0.33907 0.33932 Eigenvalues --- 0.34456 0.34480 0.34485 0.34488 0.34541 Eigenvalues --- 0.34552 0.34573 0.34579 0.36964 0.38257 Eigenvalues --- 0.38967 0.39023 0.39607 0.39691 0.40271 Eigenvalues --- 0.40272 0.42092 0.42120 0.42598 0.42869 Eigenvalues --- 0.42871 0.43723 0.43964 0.44199 0.44636 Eigenvalues --- 0.44750 0.45049 0.45062 0.45168 0.45168 Eigenvalues --- 0.45709 0.45833 0.57954 RFO step: Lambda=-1.61291611D-02 EMin= 2.29850576D-03 Quartic linear search produced a step of -0.06447. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.397 Iteration 1 RMS(Cart)= 0.16220924 RMS(Int)= 0.00280031 Iteration 2 RMS(Cart)= 0.00660788 RMS(Int)= 0.00008439 Iteration 3 RMS(Cart)= 0.00001063 RMS(Int)= 0.00008425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008425 ITry= 1 IFail=0 DXMaxC= 7.27D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50048 0.00201 -0.00032 0.01573 0.01540 3.51588 R2 3.54408 0.00059 -0.00035 0.01417 0.01383 3.55791 R3 4.40472 0.00159 -0.00064 0.02765 0.02701 4.43173 R4 3.50048 0.00201 -0.00032 0.01572 0.01540 3.51588 R5 3.54410 0.00059 -0.00035 0.01416 0.01382 3.55792 R6 4.40475 0.00158 -0.00064 0.02763 0.02699 4.43174 R7 2.69151 -0.00271 0.00006 -0.00489 -0.00483 2.68668 R8 2.68580 -0.00226 0.00008 -0.00514 -0.00506 2.68074 R9 2.65327 -0.00303 0.00014 -0.00818 -0.00804 2.64523 R10 2.87538 -0.00328 0.00020 -0.01202 -0.01182 2.86356 R11 2.06397 -0.00121 0.00008 -0.00431 -0.00424 2.05974 R12 2.64687 -0.00338 0.00018 -0.01025 -0.01006 2.63681 R13 2.64688 -0.00330 0.00018 -0.01013 -0.00994 2.63693 R14 2.87239 -0.00287 0.00016 -0.01002 -0.00986 2.86253 R15 2.06415 -0.00120 0.00007 -0.00420 -0.00412 2.06003 R16 2.65369 -0.00318 0.00014 -0.00848 -0.00834 2.64535 R17 2.87522 -0.00294 0.00028 -0.01475 -0.01447 2.86075 R18 2.08021 -0.00172 0.00012 -0.00675 -0.00663 2.07358 R19 2.08079 -0.00261 0.00015 -0.00896 -0.00881 2.07198 R20 2.08364 -0.00222 0.00013 -0.00779 -0.00765 2.07598 R21 2.07645 -0.00145 0.00015 -0.00765 -0.00750 2.06895 R22 2.08151 -0.00245 0.00014 -0.00845 -0.00831 2.07320 R23 2.08286 -0.00211 0.00013 -0.00737 -0.00725 2.07562 R24 2.71153 -0.00226 0.00005 -0.00402 -0.00397 2.70756 R25 2.71691 -0.00421 -0.00000 -0.00398 -0.00398 2.71292 R26 2.63930 -0.00261 0.00014 -0.00780 -0.00767 2.63163 R27 2.87327 -0.00326 0.00020 -0.01185 -0.01165 2.86161 R28 2.06290 -0.00124 0.00008 -0.00441 -0.00433 2.05857 R29 2.65473 -0.00256 0.00018 -0.00928 -0.00911 2.64562 R30 2.63585 -0.00311 0.00018 -0.00972 -0.00955 2.62631 R31 2.86702 -0.00275 0.00017 -0.01009 -0.00992 2.85710 R32 2.06251 -0.00116 0.00007 -0.00417 -0.00410 2.05841 R33 2.66452 -0.00338 0.00013 -0.00830 -0.00817 2.65635 R34 2.87797 -0.00266 0.00020 -0.01140 -0.01119 2.86677 R35 2.07956 -0.00160 0.00012 -0.00656 -0.00644 2.07312 R36 2.08033 -0.00226 0.00013 -0.00790 -0.00777 2.07257 R37 2.08201 -0.00223 0.00013 -0.00759 -0.00746 2.07455 R38 2.07218 -0.00205 0.00015 -0.00805 -0.00790 2.06428 R39 2.08001 -0.00107 0.00012 -0.00579 -0.00567 2.07434 R40 2.07970 -0.00257 0.00014 -0.00854 -0.00839 2.07130 R41 2.69150 -0.00271 0.00006 -0.00489 -0.00483 2.68667 R42 2.68582 -0.00226 0.00008 -0.00514 -0.00507 2.68075 R43 2.65328 -0.00303 0.00014 -0.00818 -0.00804 2.64524 R44 2.87538 -0.00328 0.00020 -0.01202 -0.01182 2.86356 R45 2.06397 -0.00121 0.00008 -0.00431 -0.00424 2.05974 R46 2.64686 -0.00338 0.00018 -0.01025 -0.01006 2.63680 R47 2.64689 -0.00330 0.00018 -0.01013 -0.00994 2.63694 R48 2.87239 -0.00287 0.00016 -0.01002 -0.00986 2.86252 R49 2.06415 -0.00120 0.00007 -0.00420 -0.00412 2.06003 R50 2.65369 -0.00318 0.00014 -0.00849 -0.00834 2.64534 R51 2.87522 -0.00294 0.00028 -0.01475 -0.01447 2.86075 R52 2.08021 -0.00172 0.00012 -0.00675 -0.00663 2.07358 R53 2.08079 -0.00261 0.00015 -0.00896 -0.00881 2.07198 R54 2.08364 -0.00222 0.00013 -0.00779 -0.00765 2.07598 R55 2.07646 -0.00145 0.00015 -0.00765 -0.00750 2.06896 R56 2.08151 -0.00245 0.00014 -0.00845 -0.00831 2.07320 R57 2.08286 -0.00211 0.00013 -0.00737 -0.00725 2.07562 R58 2.71153 -0.00226 0.00005 -0.00401 -0.00397 2.70756 R59 2.71692 -0.00421 -0.00000 -0.00399 -0.00399 2.71293 R60 2.63930 -0.00261 0.00014 -0.00781 -0.00767 2.63163 R61 2.87327 -0.00326 0.00020 -0.01185 -0.01165 2.86161 R62 2.06290 -0.00124 0.00008 -0.00441 -0.00433 2.05856 R63 2.65473 -0.00256 0.00018 -0.00928 -0.00911 2.64562 R64 2.63585 -0.00311 0.00018 -0.00972 -0.00955 2.62631 R65 2.86702 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0.00124 0.00154 3.06471 D67 -3.00509 -0.00028 0.00093 -0.01963 -0.01880 -3.02389 D68 0.20573 0.00057 0.00091 -0.00656 -0.00568 0.20005 D69 0.05962 0.00023 -0.00002 0.00141 0.00136 0.06098 D70 -3.01274 0.00108 -0.00003 0.01447 0.01448 -2.99826 D71 -3.13714 0.00004 0.00016 -0.00201 -0.00185 -3.13899 D72 0.00585 -0.00008 0.00015 -0.00249 -0.00237 0.00348 D73 0.02619 -0.00044 -0.00021 -0.00193 -0.00215 0.02404 D74 -3.11401 -0.00056 -0.00022 -0.00241 -0.00267 -3.11668 D75 1.17279 -0.00011 -0.00027 0.00259 0.00232 1.17511 D76 -3.01491 -0.00022 -0.00027 0.00190 0.00163 -3.01328 D77 -0.90722 -0.00009 -0.00025 0.00201 0.00174 -0.90548 D78 -1.99079 0.00033 0.00010 0.00236 0.00248 -1.98832 D79 0.10470 0.00021 0.00010 0.00167 0.00178 0.10648 D80 2.21239 0.00034 0.00012 0.00178 0.00189 2.21428 D81 0.04089 0.00004 -0.00002 0.00007 0.00006 0.04095 D82 -3.06747 -0.00023 0.00006 -0.00449 -0.00440 -3.07187 D83 -3.09930 -0.00008 -0.00004 -0.00041 -0.00046 -3.09977 D84 0.07552 -0.00035 0.00004 -0.00497 -0.00492 0.07060 D85 3.10910 -0.00031 0.00002 -0.00394 -0.00390 3.10520 D86 -0.03671 0.00006 -0.00013 0.00307 0.00298 -0.03373 D87 -0.06596 -0.00003 -0.00005 0.00066 0.00060 -0.06536 D88 3.07142 0.00034 -0.00021 0.00768 0.00748 3.07889 D89 1.40594 -0.00001 0.00000 0.00042 0.00044 1.40638 D90 -2.79084 0.00008 -0.00001 0.00124 0.00125 -2.78959 D91 -0.67294 0.00011 -0.00003 0.00199 0.00198 -0.67096 D92 -1.70174 -0.00020 0.00007 -0.00378 -0.00372 -1.70546 D93 0.38467 -0.00011 0.00006 -0.00297 -0.00292 0.38175 D94 2.50257 -0.00008 0.00004 -0.00221 -0.00219 2.50038 D95 -0.01397 -0.00014 0.00015 -0.00368 -0.00357 -0.01754 D96 3.06390 -0.00102 0.00014 -0.01498 -0.01482 3.04908 D97 3.12343 0.00023 -0.00000 0.00329 0.00326 3.12670 D98 -0.08188 -0.00065 -0.00001 -0.00801 -0.00799 -0.08987 D99 -0.77048 -0.00022 -0.00006 -0.00431 -0.00441 -0.77489 D100 1.30478 -0.00010 -0.00026 0.00269 0.00243 1.30721 D101 -2.88674 -0.00048 -0.00010 -0.00425 -0.00437 -2.89112 D102 2.43862 0.00064 -0.00007 0.00817 0.00810 2.44672 D103 -1.76930 0.00076 -0.00026 0.01517 0.01494 -1.75436 D104 0.32236 0.00038 -0.00011 0.00823 0.00814 0.33050 D105 -3.09057 0.00007 -0.00021 0.00467 0.00443 -3.08614 D106 0.04582 0.00010 -0.00004 0.00218 0.00209 0.04791 D107 -0.08124 0.00006 0.00020 -0.00335 -0.00314 -0.08438 D108 3.05515 0.00008 0.00036 -0.00585 -0.00548 3.04968 D109 3.08159 -0.00009 0.00020 -0.00474 -0.00457 3.07702 D110 -0.04459 0.00013 0.00020 -0.00167 -0.00148 -0.04607 D111 0.07585 0.00002 -0.00023 0.00444 0.00419 0.08005 D112 -3.05032 0.00024 -0.00024 0.00751 0.00728 -3.04304 D113 -3.13248 -0.00001 -0.00001 0.00030 0.00030 -3.13218 D114 0.02761 -0.00007 -0.00004 0.00049 0.00044 0.02805 D115 0.01411 -0.00004 -0.00017 0.00265 0.00247 0.01658 D116 -3.10898 -0.00010 -0.00020 0.00283 0.00261 -3.10637 D117 1.26510 0.00011 -0.00022 0.00453 0.00432 1.26942 D118 -2.91014 -0.00005 -0.00016 0.00192 0.00175 -2.90839 D119 -0.81045 0.00004 -0.00015 0.00191 0.00174 -0.80871 D120 -1.88163 0.00013 -0.00006 0.00209 0.00205 -1.87958 D121 0.22632 -0.00002 0.00000 -0.00052 -0.00052 0.22581 D122 2.32601 0.00006 0.00001 -0.00053 -0.00053 2.32548 D123 0.03178 0.00003 -0.00007 0.00155 0.00147 0.03325 D124 -3.11023 0.00001 0.00000 0.00002 0.00003 -3.11020 D125 -3.09123 -0.00003 -0.00011 0.00174 0.00162 -3.08961 D126 0.04995 -0.00005 -0.00003 0.00021 0.00018 0.05012 D127 3.09234 -0.00004 0.00009 -0.00230 -0.00221 3.09014 D128 -0.03730 0.00002 0.00004 -0.00052 -0.00047 -0.03777 D129 -0.04883 -0.00002 0.00001 -0.00077 -0.00076 -0.04959 D130 3.10471 0.00004 -0.00004 0.00101 0.00097 3.10568 D131 1.52323 0.00000 -0.00004 0.00084 0.00080 1.52403 D132 -2.67212 -0.00005 -0.00003 0.00021 0.00019 -2.67193 D133 -0.56363 0.00011 -0.00006 0.00207 0.00201 -0.56162 D134 -1.61879 -0.00002 0.00004 -0.00073 -0.00070 -1.61948 D135 0.46905 -0.00007 0.00005 -0.00135 -0.00131 0.46774 D136 2.57754 0.00009 0.00002 0.00050 0.00051 2.57805 D137 -0.01685 -0.00003 0.00012 -0.00252 -0.00242 -0.01927 D138 3.11003 -0.00022 0.00012 -0.00531 -0.00520 3.10483 D139 3.13664 0.00004 0.00007 -0.00075 -0.00069 3.13595 D140 -0.01966 -0.00015 0.00007 -0.00354 -0.00347 -0.02313 D141 0.72362 -0.00006 -0.00003 -0.00010 -0.00013 0.72349 D142 2.82392 0.00003 -0.00003 0.00025 0.00022 2.82414 D143 -1.37242 -0.00014 -0.00001 -0.00117 -0.00118 -1.37360 D144 -2.40278 0.00015 -0.00003 0.00284 0.00281 -2.39997 D145 -0.30248 0.00024 -0.00003 0.00319 0.00316 -0.29932 D146 1.78437 0.00007 -0.00001 0.00177 0.00176 1.78613 D147 3.01654 0.00019 -0.00101 0.02128 0.02016 3.03670 D148 -0.14745 0.00064 -0.00062 0.02098 0.02025 -0.12720 D149 -0.05602 -0.00010 -0.00012 0.00155 0.00146 -0.05456 D150 3.06317 0.00035 0.00026 0.00125 0.00155 3.06473 D151 -3.00511 -0.00027 0.00093 -0.01960 -0.01878 -3.02389 D152 0.20572 0.00058 0.00091 -0.00653 -0.00565 0.20007 D153 0.05964 0.00023 -0.00002 0.00140 0.00136 0.06099 D154 -3.01272 0.00108 -0.00003 0.01447 0.01448 -2.99824 D155 -3.13715 0.00004 0.00016 -0.00201 -0.00185 -3.13899 D156 0.00584 -0.00008 0.00015 -0.00249 -0.00237 0.00347 D157 0.02617 -0.00044 -0.00021 -0.00194 -0.00216 0.02402 D158 -3.11403 -0.00056 -0.00022 -0.00242 -0.00268 -3.11670 D159 1.17276 -0.00011 -0.00027 0.00259 0.00232 1.17508 D160 -3.01493 -0.00022 -0.00027 0.00190 0.00162 -3.01331 D161 -0.90725 -0.00009 -0.00025 0.00201 0.00174 -0.90551 D162 -1.99081 0.00033 0.00010 0.00236 0.00248 -1.98833 D163 0.10468 0.00021 0.00011 0.00167 0.00178 0.10646 D164 2.21237 0.00034 0.00012 0.00179 0.00190 2.21427 D165 0.04090 0.00004 -0.00002 0.00007 0.00006 0.04095 D166 -3.06744 -0.00023 0.00006 -0.00450 -0.00441 -3.07185 D167 -3.09930 -0.00008 -0.00004 -0.00041 -0.00047 -3.09976 D168 0.07556 -0.00035 0.00004 -0.00498 -0.00494 0.07062 D169 3.10910 -0.00031 0.00002 -0.00394 -0.00390 3.10520 D170 -0.03670 0.00006 -0.00013 0.00307 0.00298 -0.03372 D171 -0.06599 -0.00003 -0.00005 0.00067 0.00061 -0.06538 D172 3.07140 0.00034 -0.00021 0.00768 0.00749 3.07888 D173 -2.79090 0.00008 -0.00001 0.00125 0.00126 -2.78964 D174 -0.67298 0.00011 -0.00003 0.00199 0.00198 -0.67100 D175 1.40590 -0.00001 0.00000 0.00043 0.00044 1.40634 D176 0.38464 -0.00011 0.00006 -0.00296 -0.00291 0.38173 D177 2.50256 -0.00008 0.00004 -0.00222 -0.00219 2.50036 D178 -1.70175 -0.00020 0.00007 -0.00378 -0.00373 -1.70548 D179 -0.01399 -0.00014 0.00015 -0.00367 -0.00356 -0.01755 D180 3.06388 -0.00102 0.00014 -0.01498 -0.01482 3.04906 D181 3.12343 0.00023 -0.00000 0.00329 0.00327 3.12669 D182 -0.08189 -0.00065 -0.00001 -0.00801 -0.00799 -0.08988 D183 -0.77051 -0.00022 -0.00006 -0.00431 -0.00440 -0.77491 D184 1.30476 -0.00010 -0.00026 0.00269 0.00243 1.30719 D185 -2.88677 -0.00048 -0.00010 -0.00425 -0.00437 -2.89114 D186 2.43860 0.00064 -0.00007 0.00818 0.00811 2.44672 D187 -1.76932 0.00076 -0.00026 0.01518 0.01495 -1.75437 D188 0.32234 0.00038 -0.00011 0.00824 0.00815 0.33049 Item Value Threshold Converged? Maximum Force 0.008587 0.000450 NO RMS Force 0.001576 0.000300 NO Maximum Displacement 0.727401 0.001800 NO RMS Displacement 0.161998 0.001200 NO Predicted change in Energy=-5.796806D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 17:48:53 2016, MaxMem= 2147483648 cpu: 18.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.99D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.762748 0.138071 0.933140 2 15 0 1.762891 -0.137942 0.933196 3 6 0 -3.359693 -0.273811 0.071933 4 6 0 -4.501899 0.535711 0.319627 5 6 0 -5.728075 0.201542 -0.267108 6 1 0 -6.591574 0.837976 -0.073853 7 6 0 -5.881724 -0.929000 -1.070377 8 6 0 -4.772206 -1.756789 -1.246140 9 1 0 -4.880306 -2.671382 -1.829405 10 6 0 -3.524028 -1.462306 -0.684945 11 6 0 -4.457819 1.759809 1.211744 12 1 0 -3.927407 2.593934 0.735356 13 6 0 -2.407580 -2.460864 -0.904383 14 1 0 -1.818597 -2.627782 0.003316 15 6 0 -1.409775 1.947496 0.550798 16 6 0 -0.692023 2.659300 1.566194 17 6 0 -0.267817 3.965866 1.337568 18 1 0 0.278254 4.484939 2.124361 19 6 0 -0.522888 4.628776 0.131128 20 6 0 -1.265331 3.960603 -0.835213 21 1 0 -1.502965 4.473252 -1.766457 22 6 0 -1.729327 2.644981 -0.662625 23 6 0 -0.394297 2.043711 2.917311 24 1 0 0.312607 1.209814 2.825559 25 6 0 -2.628956 2.111257 -1.761348 26 1 0 -2.431557 1.066481 -2.011840 27 6 0 3.359892 0.273702 0.071986 28 6 0 4.501997 -0.535946 0.319697 29 6 0 5.728219 -0.201924 -0.267039 30 1 0 6.591645 -0.838452 -0.073773 31 6 0 5.882001 0.928586 -1.070319 32 6 0 4.772577 1.756506 -1.246098 33 1 0 4.880783 2.671081 -1.829371 34 6 0 3.524367 1.462174 -0.684906 35 6 0 4.457773 -1.760021 1.211839 36 1 0 3.927266 -2.594096 0.735470 37 6 0 2.408029 2.460857 -0.904333 38 1 0 1.819174 2.627952 0.003419 39 6 0 1.409681 -1.947339 0.550912 40 6 0 0.691747 -2.658988 1.566287 41 6 0 0.267369 -3.965504 1.337698 42 1 0 -0.278834 -4.484456 2.124479 43 6 0 0.522431 -4.628510 0.131309 44 6 0 1.265043 -3.960493 -0.835012 45 1 0 1.502669 -4.473228 -1.766211 46 6 0 1.729228 -2.644934 -0.662455 47 6 0 0.393988 -2.043274 2.917339 48 1 0 -0.312772 -1.209267 2.825466 49 6 0 2.629040 -2.111415 -1.761130 50 1 0 2.431825 -1.066625 -2.011711 51 14 0 0.000094 0.000105 -0.607370 52 1 0 3.681197 -2.164435 -1.452770 53 1 0 2.499728 -2.716340 -2.665978 54 1 0 -2.823525 -3.424720 -1.223104 55 1 0 -1.710396 -2.124287 -1.683526 56 1 0 -3.681151 2.164135 -1.453090 57 1 0 -2.499652 2.716140 -2.666225 58 1 0 5.476055 -2.088574 1.451317 59 1 0 3.929034 -1.544477 2.150358 60 1 0 2.824064 3.424621 -1.223214 61 1 0 1.710701 2.124286 -1.683349 62 1 0 -0.044549 -2.794057 3.585831 63 1 0 1.310105 -1.646646 3.374056 64 1 0 -5.476140 2.088249 1.451212 65 1 0 -3.929057 1.544347 2.150269 66 1 0 0.044052 2.794605 3.585802 67 1 0 -1.310394 1.646961 3.373961 68 6 0 -7.209141 -1.247450 -1.726977 69 1 0 -7.294703 -0.741193 -2.700173 70 1 0 -7.314667 -2.325371 -1.902700 71 1 0 -8.048628 -0.912315 -1.104587 72 6 0 7.209440 1.246894 -1.726942 73 1 0 7.294493 0.741469 -2.700616 74 1 0 7.315510 2.324915 -1.901737 75 1 0 8.048887 0.910753 -1.105047 76 6 0 0.028491 6.014095 -0.119382 77 1 0 1.081686 5.952040 -0.431791 78 1 0 -0.528098 6.526972 -0.912960 79 1 0 -0.009764 6.626670 0.790406 80 6 0 -0.029153 -6.013751 -0.119184 81 1 0 0.527389 -6.526737 -0.912724 82 1 0 0.008963 -6.626305 0.790624 83 1 0 -1.082323 -5.951533 -0.431642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1118526 0.0704798 0.0506123 Leave Link 202 at Thu Jun 30 17:48:53 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5207.8743787683 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1890456586 Hartrees. Nuclear repulsion after empirical dispersion term = 5207.6853331097 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 17:48:54 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.88D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.18D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1392382439 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1106 1115 1115 1115 1115 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 17:59:03 2016, MaxMem= 2147483648 cpu: 4854.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 17:59:04 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999844 0.000018 0.000009 -0.017641 Ang= 2.02 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57932893738 Leave Link 401 at Thu Jun 30 17:59:27 2016, MaxMem= 2147483648 cpu: 184.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.86136028335 DIIS: error= 5.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.86136028335 IErMin= 1 ErrMin= 5.69D-03 ErrMax= 5.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-02 BMatP= 3.45D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.89D-04 MaxDP=1.31D-02 OVMax= 5.22D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.88D-04 CP: 9.98D-01 E= -2369.92271577464 Delta-E= -0.061355491292 Rises=F Damp=F DIIS: error= 3.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92271577464 IErMin= 2 ErrMin= 3.41D-04 ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 3.45D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03 Coeff-Com: 0.103D-01 0.990D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.103D-01 0.990D+00 Gap= 0.067 Goal= None Shift= 0.000 RMSDP=4.95D-05 MaxDP=2.96D-03 DE=-6.14D-02 OVMax= 1.19D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.94D-05 CP: 9.98D-01 9.88D-01 E= -2369.92192171089 Delta-E= 0.000794063752 Rises=F Damp=F DIIS: error= 7.12D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92271577464 IErMin= 2 ErrMin= 3.41D-04 ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-03 BMatP= 3.77D-04 IDIUse=3 WtCom= 2.73D-01 WtEn= 7.27D-01 Coeff-Com: -0.122D-02 0.636D+00 0.366D+00 Coeff-En: 0.000D+00 0.710D+00 0.290D+00 Coeff: -0.331D-03 0.690D+00 0.311D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.79D-05 MaxDP=3.19D-03 DE= 7.94D-04 OVMax= 9.37D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 9.97D-01 1.00D+00 5.18D-01 E= -2369.92307720497 Delta-E= -0.001155494078 Rises=F Damp=F DIIS: error= 2.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92307720497 IErMin= 4 ErrMin= 2.02D-04 ErrMax= 2.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 3.77D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.02D-03 Coeff-Com: -0.122D-02 0.381D+00 0.203D+00 0.418D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.122D-02 0.380D+00 0.202D+00 0.419D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=9.31D-06 MaxDP=1.14D-03 DE=-1.16D-03 OVMax= 2.27D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.71D-06 CP: 9.98D-01 1.00D+00 4.55D-01 5.29D-01 E= -2369.92313932053 Delta-E= -0.000062115560 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92313932053 IErMin= 5 ErrMin= 1.43D-04 ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-06 BMatP= 6.24D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Coeff-Com: -0.631D-03 0.179D+00 0.913D-01 0.291D+00 0.439D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.138D+00 0.862D+00 Coeff: -0.630D-03 0.179D+00 0.911D-01 0.291D+00 0.440D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=2.49D-04 DE=-6.21D-05 OVMax= 1.15D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92231900902 Delta-E= 0.000820311503 Rises=F Damp=F DIIS: error= 5.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92231900902 IErMin= 1 ErrMin= 5.59D-05 ErrMax= 5.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=2.49D-04 DE= 8.20D-04 OVMax= 1.22D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-05 CP: 1.00D+00 E= -2369.92231493376 Delta-E= 0.000004075260 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92231900902 IErMin= 1 ErrMin= 5.59D-05 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-06 BMatP= 6.98D-06 IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-01 Coeff-Com: 0.554D+00 0.446D+00 Coeff-En: 0.631D+00 0.369D+00 Coeff: 0.596D+00 0.404D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=4.44D-04 DE= 4.08D-06 OVMax= 1.31D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 1.01D+00 E= -2369.92232198203 Delta-E= -0.000007048272 Rises=F Damp=F DIIS: error= 8.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92232198203 IErMin= 1 ErrMin= 5.59D-05 ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-06 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.562D-01 0.368D+00 0.576D+00 Coeff: 0.562D-01 0.368D+00 0.576D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.02D-06 MaxDP=1.36D-04 DE=-7.05D-06 OVMax= 6.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.02D+00 6.25D-01 E= -2369.92232548739 Delta-E= -0.000003505360 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92232548739 IErMin= 4 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-07 BMatP= 3.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.233D+00 0.424D+00 0.347D+00 Coeff: -0.378D-02 0.233D+00 0.424D+00 0.347D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=8.21D-07 MaxDP=1.59D-04 DE=-3.51D-06 OVMax= 2.71D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.77D-07 CP: 1.00D+00 1.02D+00 6.47D-01 4.39D-01 E= -2369.92232639158 Delta-E= -0.000000904186 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92232639158 IErMin= 5 ErrMin= 4.11D-06 ErrMax= 4.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 7.95D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.120D+00 0.222D+00 0.207D+00 0.456D+00 Coeff: -0.506D-02 0.120D+00 0.222D+00 0.207D+00 0.456D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.81D-05 DE=-9.04D-07 OVMax= 3.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.02D+00 6.58D-01 4.61D-01 7.08D-01 E= -2369.92232641087 Delta-E= -0.000000019294 Rises=F Damp=F DIIS: error= 2.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92232641087 IErMin= 6 ErrMin= 2.04D-06 ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 1.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.528D-01 0.982D-01 0.962D-01 0.309D+00 0.446D+00 Coeff: -0.279D-02 0.528D-01 0.982D-01 0.962D-01 0.309D+00 0.446D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=6.24D-08 MaxDP=6.50D-06 DE=-1.93D-08 OVMax= 1.97D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.77D-08 CP: 1.00D+00 1.02D+00 6.54D-01 4.53D-01 7.30D-01 CP: 7.17D-01 E= -2369.92232641389 Delta-E= -0.000000003018 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92232641389 IErMin= 7 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.956D-03 0.149D-01 0.279D-01 0.288D-01 0.135D+00 0.330D+00 Coeff-Com: 0.465D+00 Coeff: -0.956D-03 0.149D-01 0.279D-01 0.288D-01 0.135D+00 0.330D+00 Coeff: 0.465D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.40D-08 MaxDP=1.48D-06 DE=-3.02D-09 OVMax= 8.62D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.02D+00 6.54D-01 4.54D-01 7.26D-01 CP: 7.35D-01 6.42D-01 E= -2369.92232641469 Delta-E= -0.000000000794 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92232641469 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 6.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.492D-02 0.919D-02 0.970D-02 0.569D-01 0.163D+00 Coeff-Com: 0.284D+00 0.472D+00 Coeff: -0.368D-03 0.492D-02 0.919D-02 0.970D-02 0.569D-01 0.163D+00 Coeff: 0.284D+00 0.472D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=7.28D-09 MaxDP=1.36D-06 DE=-7.94D-10 OVMax= 2.34D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.47D-09 CP: 1.00D+00 1.02D+00 6.55D-01 4.55D-01 7.27D-01 CP: 7.45D-01 6.59D-01 7.87D-01 E= -2369.92232641467 Delta-E= 0.000000000016 Rises=F Damp=F DIIS: error= 5.90D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92232641469 IErMin= 9 ErrMin= 5.90D-08 ErrMax= 5.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 4.40D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.998D-03 0.182D-02 0.204D-02 0.170D-01 0.554D-01 Coeff-Com: 0.113D+00 0.303D+00 0.508D+00 Coeff: -0.105D-03 0.998D-03 0.182D-02 0.204D-02 0.170D-01 0.554D-01 Coeff: 0.113D+00 0.303D+00 0.508D+00 Gap= 0.065 Goal= None Shift= 0.000 RMSDP=2.54D-09 MaxDP=2.80D-07 DE= 1.64D-11 OVMax= 7.80D-07 SCF Done: E(RB97D) = -2369.92232641 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0032 KE= 2.362347429177D+03 PE=-1.597485108687D+04 EE= 6.034895998167D+03 Leave Link 502 at Thu Jun 30 18:06:06 2016, MaxMem= 2147483648 cpu: 3130.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 18:06:08 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 18:06:09 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 18:07:21 2016, MaxMem= 2147483648 cpu: 576.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.02185071D-05-1.53345453D-05-4.11270379D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.002303189 -0.002097728 -0.001927072 2 15 -0.002276882 0.002092712 -0.001952817 3 6 -0.000005271 0.000167294 -0.000619701 4 6 0.000136639 -0.001770481 0.001271628 5 6 -0.000807991 0.000115011 0.000341414 6 1 0.000409441 -0.000388594 0.000250821 7 6 0.002811487 0.001467379 -0.001570981 8 6 -0.000160432 -0.000255820 0.000592386 9 1 -0.000290424 0.000390308 -0.000246421 10 6 -0.000939942 -0.000097192 -0.000016198 11 6 -0.000003780 0.001447576 -0.000057140 12 1 0.000527918 -0.000342425 0.000675858 13 6 -0.000328847 -0.000810650 -0.000108821 14 1 -0.001270883 0.000099426 0.001209902 15 6 -0.001210563 -0.001068149 -0.002251068 16 6 -0.000834379 0.002681214 0.001899525 17 6 0.000240766 -0.000309730 -0.000946351 18 1 -0.000235673 -0.000189754 0.000494719 19 6 -0.001783077 -0.003236842 0.000533177 20 6 0.000599861 0.001699193 0.000181178 21 1 0.000218191 -0.000166284 -0.000545870 22 6 0.000335367 0.000595179 0.000048698 23 6 0.000502624 -0.001065141 -0.000980216 24 1 -0.000099780 0.000265123 0.000800516 25 6 -0.004004426 0.000876094 0.001410518 26 1 -0.001371530 0.001352916 0.000706315 27 6 0.000013398 -0.000171189 -0.000618406 28 6 -0.000150843 0.001773592 0.001266456 29 6 0.000804631 -0.000114295 0.000350259 30 1 -0.000412190 0.000389459 0.000245196 31 6 -0.002794523 -0.001471310 -0.001597452 32 6 0.000154999 0.000257587 0.000593013 33 1 0.000292907 -0.000391157 -0.000241970 34 6 0.000939008 0.000097960 -0.000005542 35 6 0.000004320 -0.001448401 -0.000052148 36 1 -0.000535602 0.000344352 0.000670233 37 6 0.000331165 0.000808680 -0.000108688 38 1 0.001259774 -0.000096097 0.001225777 39 6 0.001233230 0.001059031 -0.002244144 40 6 0.000812594 -0.002675262 0.001919543 41 6 -0.000232094 0.000306260 -0.000948918 42 1 0.000230703 0.000191141 0.000496264 43 6 0.001777904 0.003237731 0.000542195 44 6 -0.000602584 -0.001697329 0.000180774 45 1 -0.000212081 0.000164519 -0.000548852 46 6 -0.000335491 -0.000595297 0.000047911 47 6 -0.000494301 0.001063135 -0.000987339 48 1 0.000088924 -0.000260925 0.000804039 49 6 0.003991149 -0.000872141 0.001455693 50 1 0.001363361 -0.001350577 0.000724542 51 14 0.000017407 -0.000002166 -0.003626202 52 1 -0.000266807 0.000137739 -0.000554934 53 1 -0.000378909 -0.000258351 -0.000410723 54 1 -0.000493262 0.000131672 -0.000116811 55 1 -0.000938139 -0.000783233 -0.000288728 56 1 0.000273512 -0.000139002 -0.000549768 57 1 0.000383351 0.000257239 -0.000407122 58 1 -0.000205455 0.000241270 0.000238342 59 1 0.000144643 0.000390091 0.000267362 60 1 0.000494570 -0.000132343 -0.000110689 61 1 0.000940919 0.000782671 -0.000281039 62 1 0.000059583 -0.000001559 0.000375026 63 1 -0.000068292 -0.000413015 0.000402977 64 1 0.000202827 -0.000240584 0.000241315 65 1 -0.000147333 -0.000389307 0.000267029 66 1 -0.000063836 0.000002825 0.000374315 67 1 0.000063290 0.000414161 0.000402407 68 6 -0.001506870 -0.000748133 0.000963855 69 1 0.000244678 0.000033702 -0.000288411 70 1 0.000026308 0.000245427 -0.000176450 71 1 0.000334452 -0.000076025 0.000014859 72 6 0.001495617 0.000751469 0.000978487 73 1 -0.000241083 -0.000034838 -0.000291101 74 1 -0.000024492 -0.000246116 -0.000176225 75 1 -0.000334256 0.000076001 0.000011089 76 6 0.000468955 0.001638011 0.000280895 77 1 -0.000152941 -0.000515885 -0.000037196 78 1 0.000088193 -0.000181876 -0.000266942 79 1 -0.000048656 -0.000260296 0.000213401 80 6 -0.000472251 -0.001637643 0.000280393 81 1 -0.000085487 0.000181083 -0.000268288 82 1 0.000046387 0.000260940 0.000213190 83 1 0.000153417 0.000515968 -0.000036749 ------------------------------------------------------------------- Cartesian Forces: Max 0.004004426 RMS 0.000994468 Leave Link 716 at Thu Jun 30 18:07:21 2016, MaxMem= 2147483648 cpu: 1.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009964459 RMS 0.002056446 Search for a local minimum. Step number 4 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20564D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 DE= 7.29D-04 DEPred=-5.80D-03 R=-1.26D-01 Trust test=-1.26D-01 RLast= 2.97D-01 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56363. Iteration 1 RMS(Cart)= 0.08827863 RMS(Int)= 0.00083944 Iteration 2 RMS(Cart)= 0.00346446 RMS(Int)= 0.00002093 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00002091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 ITry= 1 IFail=0 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51588 -0.00357 -0.00868 0.00000 -0.00868 3.50720 R2 3.55791 -0.00349 -0.00779 0.00000 -0.00779 3.55011 R3 4.43173 -0.00381 -0.01522 0.00000 -0.01522 4.41650 R4 3.51588 -0.00357 -0.00868 0.00000 -0.00868 3.50720 R5 3.55792 -0.00349 -0.00779 0.00000 -0.00779 3.55013 R6 4.43174 -0.00380 -0.01521 0.00000 -0.01521 4.41653 R7 2.68668 0.00066 0.00272 0.00000 0.00272 2.68940 R8 2.68074 -0.00223 0.00285 0.00000 0.00286 2.68360 R9 2.64523 0.00086 0.00453 0.00000 0.00453 2.64976 R10 2.86356 0.00041 0.00666 0.00000 0.00666 2.87022 R11 2.05974 0.00055 0.00239 0.00000 0.00239 2.06212 R12 2.63681 0.00222 0.00567 0.00000 0.00567 2.64248 R13 2.63693 0.00199 0.00560 0.00000 0.00560 2.64254 R14 2.86253 -0.00117 0.00556 0.00000 0.00556 2.86808 R15 2.06003 0.00050 0.00232 0.00000 0.00232 2.06235 R16 2.64535 0.00045 0.00470 0.00000 0.00470 2.65005 R17 2.86075 0.00203 0.00816 0.00000 0.00816 2.86891 R18 2.07358 -0.00013 0.00374 0.00000 0.00374 2.07731 R19 2.07198 0.00026 0.00496 0.00000 0.00496 2.07695 R20 2.07598 0.00028 0.00431 0.00000 0.00431 2.08030 R21 2.06895 0.00172 0.00423 0.00000 0.00423 2.07318 R22 2.07320 0.00010 0.00468 0.00000 0.00468 2.07789 R23 2.07562 0.00106 0.00409 0.00000 0.00409 2.07970 R24 2.70756 0.00033 0.00224 0.00000 0.00224 2.70980 R25 2.71292 -0.00519 0.00224 0.00000 0.00224 2.71517 R26 2.63163 0.00168 0.00432 0.00000 0.00432 2.63595 R27 2.86161 0.00028 0.00657 0.00000 0.00657 2.86818 R28 2.05857 0.00055 0.00244 0.00000 0.00244 2.06101 R29 2.64562 0.00129 0.00514 0.00000 0.00514 2.65076 R30 2.62631 0.00278 0.00538 0.00000 0.00538 2.63169 R31 2.85710 -0.00073 0.00559 0.00000 0.00559 2.86269 R32 2.05841 0.00061 0.00231 0.00000 0.00231 2.06072 R33 2.65635 -0.00007 0.00460 0.00000 0.00460 2.66095 R34 2.86677 -0.00188 0.00631 0.00000 0.00631 2.87308 R35 2.07312 0.00016 0.00363 0.00000 0.00363 2.07675 R36 2.07257 0.00024 0.00438 0.00000 0.00438 2.07694 R37 2.07455 0.00046 0.00421 0.00000 0.00421 2.07875 R38 2.06428 0.00162 0.00445 0.00000 0.00445 2.06873 R39 2.07434 0.00007 0.00320 0.00000 0.00320 2.07754 R40 2.07130 0.00021 0.00473 0.00000 0.00473 2.07603 R41 2.68667 0.00066 0.00272 0.00000 0.00272 2.68939 R42 2.68075 -0.00223 0.00285 0.00000 0.00286 2.68361 R43 2.64524 0.00086 0.00453 0.00000 0.00453 2.64977 R44 2.86356 0.00041 0.00666 0.00000 0.00666 2.87022 R45 2.05974 0.00055 0.00239 0.00000 0.00239 2.06212 R46 2.63680 0.00222 0.00567 0.00000 0.00567 2.64247 R47 2.63694 0.00199 0.00560 0.00000 0.00560 2.64255 R48 2.86252 -0.00117 0.00556 0.00000 0.00556 2.86808 R49 2.06003 0.00050 0.00232 0.00000 0.00232 2.06235 R50 2.64534 0.00045 0.00470 0.00000 0.00470 2.65005 R51 2.86075 0.00204 0.00815 0.00000 0.00815 2.86890 R52 2.07358 -0.00013 0.00374 0.00000 0.00374 2.07731 R53 2.07198 0.00026 0.00496 0.00000 0.00496 2.07695 R54 2.07598 0.00028 0.00431 0.00000 0.00431 2.08030 R55 2.06896 0.00172 0.00423 0.00000 0.00423 2.07318 R56 2.07320 0.00010 0.00468 0.00000 0.00468 2.07789 R57 2.07562 0.00106 0.00409 0.00000 0.00409 2.07970 R58 2.70756 0.00033 0.00224 0.00000 0.00224 2.70980 R59 2.71293 -0.00518 0.00225 0.00000 0.00225 2.71518 R60 2.63163 0.00168 0.00432 0.00000 0.00432 2.63596 R61 2.86161 0.00028 0.00657 0.00000 0.00657 2.86818 R62 2.05856 0.00055 0.00244 0.00000 0.00244 2.06101 R63 2.64562 0.00129 0.00513 0.00000 0.00513 2.65076 R64 2.62631 0.00278 0.00538 0.00000 0.00538 2.63169 R65 2.85710 -0.00073 0.00559 0.00000 0.00559 2.86269 R66 2.05841 0.00061 0.00231 0.00000 0.00231 2.06072 R67 2.65635 -0.00007 0.00460 0.00000 0.00460 2.66095 R68 2.86678 -0.00188 0.00631 0.00000 0.00631 2.87309 R69 2.07312 0.00015 0.00363 0.00000 0.00363 2.07675 R70 2.07257 0.00024 0.00438 0.00000 0.00438 2.07694 R71 2.07455 0.00046 0.00421 0.00000 0.00421 2.07875 R72 2.06428 0.00162 0.00445 0.00000 0.00445 2.06873 R73 2.07434 0.00007 0.00320 0.00000 0.00320 2.07754 R74 2.07130 0.00021 0.00473 0.00000 0.00473 2.07603 R75 2.07932 0.00029 0.00355 0.00000 0.00355 2.08287 R76 2.07348 0.00026 0.00423 0.00000 0.00423 2.07771 R77 2.07390 0.00029 0.00416 0.00000 0.00416 2.07807 R78 2.07932 0.00029 0.00355 0.00000 0.00355 2.08287 R79 2.07348 0.00026 0.00423 0.00000 0.00423 2.07772 R80 2.07390 0.00029 0.00416 0.00000 0.00416 2.07806 R81 2.07927 0.00026 0.00365 0.00000 0.00365 2.08292 R82 2.07233 0.00030 0.00418 0.00000 0.00418 2.07651 R83 2.07390 0.00030 0.00406 0.00000 0.00406 2.07797 R84 2.07233 0.00030 0.00418 0.00000 0.00418 2.07651 R85 2.07390 0.00030 0.00406 0.00000 0.00406 2.07796 R86 2.07927 0.00026 0.00365 0.00000 0.00365 2.08292 A1 1.85425 0.00632 -0.00738 0.00000 -0.00723 1.84702 A2 1.90510 -0.00497 -0.02124 0.00000 -0.02118 1.88393 A3 1.35125 -0.00780 -0.01968 0.00000 -0.01956 1.33169 A4 1.85425 0.00632 -0.00738 0.00000 -0.00723 1.84702 A5 1.90509 -0.00499 -0.02124 0.00000 -0.02118 1.88392 A6 1.35121 -0.00779 -0.01969 0.00000 -0.01957 1.33165 A7 2.07474 0.00533 0.00081 0.00000 0.00081 2.07555 A8 2.13161 -0.00828 -0.00543 0.00000 -0.00542 2.12618 A9 2.06795 0.00287 0.00520 0.00000 0.00520 2.07315 A10 2.08839 -0.00234 0.00000 0.00000 0.00000 2.08839 A11 2.14023 0.00206 -0.00465 0.00000 -0.00465 2.13558 A12 2.05454 0.00027 0.00466 0.00000 0.00466 2.05920 A13 2.07174 -0.00059 0.00385 0.00000 0.00385 2.07558 A14 2.13079 0.00063 -0.00733 0.00000 -0.00733 2.12346 A15 2.08051 -0.00004 0.00348 0.00000 0.00349 2.08400 A16 2.05511 -0.00032 0.00972 0.00000 0.00971 2.06482 A17 2.11339 0.00014 -0.00494 0.00000 -0.00494 2.10846 A18 2.11468 0.00019 -0.00478 0.00000 -0.00477 2.10990 A19 2.07859 0.00050 0.00312 0.00000 0.00312 2.08171 A20 2.13374 -0.00054 -0.00655 0.00000 -0.00655 2.12718 A21 2.07078 0.00004 0.00344 0.00000 0.00344 2.07422 A22 2.08683 -0.00032 -0.00086 0.00000 -0.00086 2.08597 A23 2.14663 -0.00409 -0.00404 0.00000 -0.00404 2.14259 A24 2.04959 0.00442 0.00492 0.00000 0.00492 2.05451 A25 1.95254 0.00115 -0.00592 0.00000 -0.00592 1.94662 A26 1.92148 0.00010 0.00040 0.00000 0.00040 1.92188 A27 1.93749 0.00026 -0.00284 0.00000 -0.00284 1.93465 A28 1.89236 -0.00068 0.00403 0.00000 0.00403 1.89639 A29 1.86224 -0.00062 0.00342 0.00000 0.00343 1.86567 A30 1.89567 -0.00028 0.00126 0.00000 0.00126 1.89693 A31 1.95749 0.00028 -0.00021 0.00000 -0.00021 1.95728 A32 1.91985 0.00076 -0.00025 0.00000 -0.00025 1.91960 A33 1.94853 -0.00001 -0.00338 0.00000 -0.00338 1.94515 A34 1.88691 -0.00041 0.00009 0.00000 0.00009 1.88700 A35 1.86854 -0.00053 0.00149 0.00000 0.00150 1.87003 A36 1.87947 -0.00015 0.00249 0.00000 0.00249 1.88196 A37 2.01246 0.00423 0.00343 0.00000 0.00345 2.01591 A38 2.21035 -0.00720 -0.00713 0.00000 -0.00711 2.20323 A39 2.05912 0.00291 0.00309 0.00000 0.00310 2.06222 A40 2.09712 -0.00219 0.00105 0.00000 0.00105 2.09816 A41 2.12805 0.00192 -0.00545 0.00000 -0.00545 2.12260 A42 2.05781 0.00026 0.00440 0.00000 0.00440 2.06221 A43 2.07280 -0.00032 0.00354 0.00000 0.00354 2.07634 A44 2.12967 0.00028 -0.00693 0.00000 -0.00693 2.12273 A45 2.08072 0.00004 0.00340 0.00000 0.00340 2.08411 A46 2.05880 -0.00065 0.00888 0.00000 0.00888 2.06768 A47 2.10621 0.00043 -0.00461 0.00000 -0.00461 2.10160 A48 2.11780 0.00022 -0.00434 0.00000 -0.00433 2.11347 A49 2.07684 0.00041 0.00351 0.00000 0.00351 2.08035 A50 2.14235 -0.00065 -0.00691 0.00000 -0.00691 2.13544 A51 2.06399 0.00025 0.00340 0.00000 0.00341 2.06740 A52 2.07718 0.00037 0.00082 0.00000 0.00081 2.07800 A53 2.18124 -0.00603 -0.00535 0.00000 -0.00534 2.17590 A54 2.02206 0.00578 0.00497 0.00000 0.00498 2.02704 A55 1.94021 0.00111 -0.00533 0.00000 -0.00533 1.93488 A56 1.92207 0.00016 0.00062 0.00000 0.00062 1.92269 A57 1.93263 0.00019 -0.00374 0.00000 -0.00374 1.92889 A58 1.89005 -0.00053 0.00274 0.00000 0.00274 1.89279 A59 1.87317 -0.00067 0.00442 0.00000 0.00443 1.87760 A60 1.90437 -0.00031 0.00157 0.00000 0.00157 1.90594 A61 1.97731 -0.00207 -0.00445 0.00000 -0.00444 1.97287 A62 1.92634 0.00083 -0.00353 0.00000 -0.00353 1.92282 A63 1.91113 0.00109 0.00068 0.00000 0.00068 1.91181 A64 1.85843 0.00037 0.00119 0.00000 0.00120 1.85964 A65 1.89356 0.00046 0.00198 0.00000 0.00198 1.89554 A66 1.89476 -0.00068 0.00454 0.00000 0.00454 1.89930 A67 2.07475 0.00533 0.00081 0.00000 0.00081 2.07556 A68 2.13159 -0.00828 -0.00542 0.00000 -0.00542 2.12616 A69 2.06795 0.00287 0.00520 0.00000 0.00520 2.07315 A70 2.08839 -0.00234 0.00000 0.00000 0.00000 2.08839 A71 2.14023 0.00207 -0.00465 0.00000 -0.00465 2.13558 A72 2.05454 0.00027 0.00465 0.00000 0.00465 2.05919 A73 2.07174 -0.00059 0.00385 0.00000 0.00385 2.07559 A74 2.13079 0.00063 -0.00733 0.00000 -0.00733 2.12346 A75 2.08051 -0.00004 0.00349 0.00000 0.00349 2.08399 A76 2.05511 -0.00032 0.00972 0.00000 0.00971 2.06483 A77 2.11342 0.00014 -0.00494 0.00000 -0.00494 2.10848 A78 2.11465 0.00019 -0.00478 0.00000 -0.00478 2.10988 A79 2.07860 0.00050 0.00312 0.00000 0.00312 2.08172 A80 2.13374 -0.00054 -0.00655 0.00000 -0.00655 2.12718 A81 2.07077 0.00004 0.00344 0.00000 0.00344 2.07422 A82 2.08683 -0.00032 -0.00086 0.00000 -0.00086 2.08597 A83 2.14662 -0.00409 -0.00404 0.00000 -0.00404 2.14258 A84 2.04960 0.00442 0.00492 0.00000 0.00492 2.05452 A85 1.95254 0.00115 -0.00592 0.00000 -0.00592 1.94662 A86 1.92148 0.00010 0.00040 0.00000 0.00040 1.92188 A87 1.93748 0.00026 -0.00284 0.00000 -0.00284 1.93465 A88 1.89236 -0.00068 0.00403 0.00000 0.00403 1.89639 A89 1.86224 -0.00062 0.00342 0.00000 0.00343 1.86567 A90 1.89567 -0.00028 0.00126 0.00000 0.00126 1.89693 A91 1.95748 0.00028 -0.00021 0.00000 -0.00021 1.95727 A92 1.91986 0.00076 -0.00025 0.00000 -0.00025 1.91961 A93 1.94854 -0.00001 -0.00338 0.00000 -0.00338 1.94516 A94 1.88691 -0.00041 0.00009 0.00000 0.00009 1.88700 A95 1.86853 -0.00053 0.00149 0.00000 0.00149 1.87002 A96 1.87947 -0.00015 0.00249 0.00000 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D164 2.21427 -0.00035 -0.00107 0.00000 -0.00107 2.21320 D165 0.04095 -0.00037 -0.00003 0.00000 -0.00003 0.04092 D166 -3.07185 -0.00035 0.00249 0.00000 0.00248 -3.06937 D167 -3.09976 -0.00017 0.00026 0.00000 0.00027 -3.09949 D168 0.07062 -0.00015 0.00278 0.00000 0.00278 0.07340 D169 3.10520 0.00072 0.00220 0.00000 0.00219 3.10740 D170 -0.03372 0.00011 -0.00168 0.00000 -0.00169 -0.03541 D171 -0.06538 0.00071 -0.00034 0.00000 -0.00034 -0.06572 D172 3.07888 0.00010 -0.00422 0.00000 -0.00422 3.07466 D173 -2.78964 -0.00001 -0.00071 0.00000 -0.00071 -2.79035 D174 -0.67100 -0.00005 -0.00112 0.00000 -0.00112 -0.67212 D175 1.40634 -0.00007 -0.00025 0.00000 -0.00025 1.40609 D176 0.38173 0.00002 0.00164 0.00000 0.00165 0.38337 D177 2.50036 -0.00002 0.00124 0.00000 0.00124 2.50160 D178 -1.70548 -0.00003 0.00210 0.00000 0.00211 -1.70337 D179 -0.01755 0.00066 0.00201 0.00000 0.00202 -0.01553 D180 3.04906 0.00197 0.00835 0.00000 0.00835 3.05741 D181 3.12669 0.00005 -0.00184 0.00000 -0.00184 3.12486 D182 -0.08988 0.00136 0.00450 0.00000 0.00449 -0.08539 D183 -0.77491 0.00119 0.00248 0.00000 0.00249 -0.77242 D184 1.30719 0.00087 -0.00137 0.00000 -0.00137 1.30582 D185 -2.89114 0.00122 0.00246 0.00000 0.00247 -2.88867 D186 2.44672 -0.00056 -0.00457 0.00000 -0.00457 2.44214 D187 -1.75437 -0.00089 -0.00843 0.00000 -0.00843 -1.76280 D188 0.33049 -0.00053 -0.00459 0.00000 -0.00459 0.32589 Item Value Threshold Converged? Maximum Force 0.009964 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.406765 0.001800 NO RMS Displacement 0.091042 0.001200 NO Predicted change in Energy=-1.194863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 18:07:24 2016, MaxMem= 2147483648 cpu: 16.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.77D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.748811 0.150471 0.971718 2 15 0 1.748866 -0.150431 0.971758 3 6 0 -3.332798 -0.220662 0.078562 4 6 0 -4.466168 0.607121 0.314490 5 6 0 -5.687965 0.302986 -0.302653 6 1 0 -6.546987 0.950756 -0.120291 7 6 0 -5.835947 -0.818297 -1.124952 8 6 0 -4.737254 -1.666833 -1.293186 9 1 0 -4.848710 -2.571634 -1.893152 10 6 0 -3.495569 -1.397250 -0.699785 11 6 0 -4.410918 1.820529 1.226364 12 1 0 -3.850400 2.646306 0.765603 13 6 0 -2.379772 -2.405446 -0.907991 14 1 0 -1.812052 -2.589921 0.012469 15 6 0 -1.346841 1.943006 0.578621 16 6 0 -0.661237 2.662945 1.612009 17 6 0 -0.192064 3.954953 1.374728 18 1 0 0.329660 4.482533 2.174075 19 6 0 -0.376588 4.588714 0.137020 20 6 0 -1.089711 3.917173 -0.852880 21 1 0 -1.267927 4.411695 -1.808311 22 6 0 -1.591987 2.614802 -0.667573 23 6 0 -0.449165 2.066007 2.991260 24 1 0 0.239343 1.210654 2.945842 25 6 0 -2.445925 2.059322 -1.796182 26 1 0 -2.249585 1.002097 -2.001490 27 6 0 3.332863 0.220618 0.078589 28 6 0 4.466201 -0.607205 0.314496 29 6 0 5.688008 -0.303104 -0.302653 30 1 0 6.547011 -0.950903 -0.120309 31 6 0 5.836022 0.818184 -1.124933 32 6 0 4.737356 1.666767 -1.293144 33 1 0 4.848838 2.571576 -1.893094 34 6 0 3.495671 1.397220 -0.699740 35 6 0 4.410920 -1.820619 1.226361 36 1 0 3.850368 -2.646375 0.765604 37 6 0 2.379905 2.405461 -0.907887 38 1 0 1.812317 2.590040 0.012635 39 6 0 1.346809 -1.942957 0.578673 40 6 0 0.661147 -2.662852 1.612052 41 6 0 0.191931 -3.954848 1.374784 42 1 0 -0.329830 -4.482390 2.174131 43 6 0 0.376457 -4.588635 0.137090 44 6 0 1.089630 -3.917136 -0.852804 45 1 0 1.267845 -4.411687 -1.808220 46 6 0 1.591965 -2.614787 -0.667507 47 6 0 0.449046 -2.065872 2.991281 48 1 0 -0.239411 -1.210481 2.945808 49 6 0 2.445975 -2.059385 -1.796103 50 1 0 2.249696 -1.002160 -2.001464 51 14 0 0.000034 -0.000000 -0.571331 52 1 0 3.511840 -2.135565 -1.537691 53 1 0 2.261718 -2.634774 -2.713641 54 1 0 -2.797741 -3.363355 -1.249705 55 1 0 -1.662410 -2.060564 -1.668001 56 1 0 -3.511805 2.135459 -1.537821 57 1 0 -2.261657 2.634680 -2.713737 58 1 0 5.428117 -2.169668 1.453158 59 1 0 3.902519 -1.577232 2.171959 60 1 0 2.797880 3.363317 -1.249742 61 1 0 1.662414 2.060557 -1.667766 62 1 0 0.023358 -2.819324 3.668818 63 1 0 1.401711 -1.703943 3.405408 64 1 0 -5.428125 2.169542 1.453174 65 1 0 -3.902498 1.577155 2.171954 66 1 0 -0.023551 2.819500 3.668801 67 1 0 -1.401827 1.704032 3.405353 68 6 0 -7.156228 -1.106834 -1.815670 69 1 0 -7.208767 -0.583429 -2.784252 70 1 0 -7.273691 -2.182959 -2.008042 71 1 0 -8.004130 -0.766091 -1.203935 72 6 0 7.156289 1.106706 -1.815683 73 1 0 7.208348 0.584174 -2.784762 74 1 0 7.274230 2.182952 -2.007101 75 1 0 8.004163 0.764993 -1.204454 76 6 0 0.224723 5.954743 -0.122267 77 1 0 1.290704 5.851443 -0.382905 78 1 0 -0.281781 6.460566 -0.955966 79 1 0 0.159334 6.592153 0.771365 80 6 0 -0.224929 -5.954628 -0.122203 81 1 0 0.281536 -6.460471 -0.955913 82 1 0 -0.159577 -6.592052 0.771421 83 1 0 -1.290905 -5.851256 -0.382836 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1125607 0.0715051 0.0517846 Leave Link 202 at Thu Jun 30 18:07:24 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5231.8310681967 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1909814660 Hartrees. Nuclear repulsion after empirical dispersion term = 5231.6400867306 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 18:07:25 2016, MaxMem= 2147483648 cpu: 4.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.99D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 8.90D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1065335576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 18:17:38 2016, MaxMem= 2147483648 cpu: 4885.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 18:17:39 2016, MaxMem= 2147483648 cpu: 5.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999969 0.000008 0.000004 -0.007847 Ang= 0.90 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 -0.000010 -0.000005 0.009796 Ang= -1.12 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.36D-01 Max alpha theta= 3.867 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 18:17:46 2016, MaxMem= 2147483648 cpu: 60.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 700000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92480593622 DIIS: error= 1.03D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92480593622 IErMin= 1 ErrMin= 1.03D-04 ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 2.28D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 74.585 Goal= None Shift= 0.000 RMSDP=2.99D-05 MaxDP=2.43D-03 OVMax= 1.10D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.99D-05 CP: 1.00D+00 E= -2369.92482745725 Delta-E= -0.000021521022 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92482745725 IErMin= 2 ErrMin= 2.14D-05 ErrMax= 2.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 2.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-01 0.946D+00 Coeff: 0.544D-01 0.946D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.16D-04 DE=-2.15D-05 OVMax= 5.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92438503037 Delta-E= 0.000442426877 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92438503037 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.16D-04 DE= 4.42D-04 OVMax= 1.18D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.72D-05 CP: 1.00D+00 E= -2369.92438207380 Delta-E= 0.000002956574 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92438503037 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.540D+00 0.460D+00 Coeff: 0.540D+00 0.460D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.73D-06 MaxDP=3.34D-04 DE= 2.96D-06 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-06 CP: 1.00D+00 9.96D-01 E= -2369.92439079334 Delta-E= -0.000008719544 Rises=F Damp=F DIIS: error= 5.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92439079334 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 5.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 8.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.414D-01 0.340D+00 0.619D+00 Coeff: 0.414D-01 0.340D+00 0.619D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=1.74D-04 DE=-8.72D-06 OVMax= 6.26D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.15D-06 CP: 1.00D+00 1.02D+00 6.82D-01 E= -2369.92439336167 Delta-E= -0.000002568334 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92439336167 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 3.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.223D+00 0.465D+00 0.317D+00 Coeff: -0.556D-02 0.223D+00 0.465D+00 0.317D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.59D-07 MaxDP=4.65D-05 DE=-2.57D-06 OVMax= 2.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.29D-07 CP: 1.00D+00 1.02D+00 6.89D-01 4.05D-01 E= -2369.92439433625 Delta-E= -0.000000974574 Rises=F Damp=F DIIS: error= 2.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92439433625 IErMin= 5 ErrMin= 2.36D-06 ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.487D-02 0.109D+00 0.231D+00 0.179D+00 0.486D+00 Coeff: -0.487D-02 0.109D+00 0.231D+00 0.179D+00 0.486D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.50D-07 MaxDP=2.19D-05 DE=-9.75D-07 OVMax= 4.42D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.02D+00 6.93D-01 4.37D-01 7.24D-01 E= -2369.92439434777 Delta-E= -0.000000011521 Rises=F Damp=F DIIS: error= 1.65D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92439434777 IErMin= 6 ErrMin= 1.65D-06 ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.440D-01 0.943D-01 0.787D-01 0.336D+00 0.450D+00 Coeff: -0.233D-02 0.440D-01 0.943D-01 0.787D-01 0.336D+00 0.450D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.66D-08 MaxDP=5.43D-06 DE=-1.15D-08 OVMax= 2.41D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.34D-08 CP: 1.00D+00 1.02D+00 6.92D-01 4.29D-01 7.75D-01 CP: 6.07D-01 E= -2369.92439435026 Delta-E= -0.000000002489 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92439435026 IErMin= 7 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 2.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.906D-03 0.144D-01 0.313D-01 0.284D-01 0.176D+00 0.365D+00 Coeff-Com: 0.385D+00 Coeff: -0.906D-03 0.144D-01 0.313D-01 0.284D-01 0.176D+00 0.365D+00 Coeff: 0.385D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.60D-08 MaxDP=1.95D-06 DE=-2.49D-09 OVMax= 9.12D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.62D-08 CP: 1.00D+00 1.02D+00 6.92D-01 4.28D-01 7.73D-01 CP: 6.70D-01 5.62D-01 E= -2369.92439435129 Delta-E= -0.000000001031 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92439435129 IErMin= 8 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-11 BMatP= 1.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.368D-03 0.488D-02 0.107D-01 0.103D-01 0.780D-01 0.191D+00 Coeff-Com: 0.247D+00 0.459D+00 Coeff: -0.368D-03 0.488D-02 0.107D-01 0.103D-01 0.780D-01 0.191D+00 Coeff: 0.247D+00 0.459D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.40D-09 MaxDP=5.38D-07 DE=-1.03D-09 OVMax= 2.62D-06 SCF Done: E(RB97D) = -2369.92439435 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0033 KE= 2.362103644932D+03 PE=-1.602265358033D+04 EE= 6.058985454311D+03 Leave Link 502 at Thu Jun 30 18:22:53 2016, MaxMem= 2147483648 cpu: 2408.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 18:22:55 2016, MaxMem= 2147483648 cpu: 16.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 18:22:55 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 18:24:07 2016, MaxMem= 2147483648 cpu: 570.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.53770090D-05-3.56372021D-05-4.22693035D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001111781 -0.001272237 -0.001225897 2 15 -0.001096542 0.001271468 -0.001242259 3 6 0.001737254 0.001691372 -0.001141573 4 6 0.000514703 -0.001753483 0.000900448 5 6 -0.003765082 0.001054669 -0.000078909 6 1 -0.000474848 0.000015032 0.000024141 7 6 0.003637656 0.002003983 -0.001924824 8 6 -0.000096328 -0.002741030 0.002289724 9 1 -0.000069761 -0.000401231 0.000263116 10 6 -0.000606687 0.000621144 -0.000139696 11 6 0.000117853 0.002193028 -0.001052939 12 1 0.000719897 0.000316672 0.001126628 13 6 0.001184861 -0.000205471 -0.000211967 14 1 -0.000246520 0.000148586 -0.000231953 15 6 -0.000539667 -0.003192106 -0.001793056 16 6 -0.000742844 0.001773018 0.002320704 17 6 0.001158356 0.002252594 -0.002479962 18 1 0.000105027 0.000374468 -0.000279627 19 6 -0.001245117 -0.004321631 -0.000378817 20 6 -0.000421404 0.002488328 0.002852765 21 1 -0.000139755 0.000176379 0.000322850 22 6 0.000735926 0.000046510 -0.000618191 23 6 0.000304033 -0.001713989 -0.001922352 24 1 0.000794346 -0.000342242 0.000825408 25 6 -0.002600416 0.000026144 0.002166613 26 1 0.000227966 -0.000145372 0.000665888 27 6 -0.001724239 -0.001695887 -0.001154870 28 6 -0.000524639 0.001756219 0.000890883 29 6 0.003765953 -0.001055580 -0.000035446 30 1 0.000474524 -0.000014839 0.000029343 31 6 -0.003617051 -0.002009321 -0.001958738 32 6 0.000072714 0.002747817 0.002282613 33 1 0.000066742 0.000401954 0.000262796 34 6 0.000607122 -0.000621070 -0.000131079 35 6 -0.000106186 -0.002196698 -0.001047412 36 1 -0.000731983 -0.000313063 0.001119438 37 6 -0.001180983 0.000204376 -0.000225807 38 1 0.000249447 -0.000149558 -0.000228933 39 6 0.000557054 0.003184345 -0.001799348 40 6 0.000718152 -0.001764986 0.002335489 41 6 -0.001132007 -0.002261496 -0.002484736 42 1 -0.000101563 -0.000374813 -0.000279970 43 6 0.001249873 0.004319833 -0.000378822 44 6 0.000389947 -0.002478079 0.002865204 45 1 0.000136274 -0.000175926 0.000324588 46 6 -0.000728851 -0.000048741 -0.000625331 47 6 -0.000284052 0.001708799 -0.001930321 48 1 -0.000803485 0.000344923 0.000816161 49 6 0.002577438 -0.000019235 0.002195815 50 1 -0.000234706 0.000146876 0.000663271 51 14 0.000008505 -0.000002495 -0.001932055 52 1 0.000409438 0.000231346 -0.000763295 53 1 -0.000430458 -0.001117323 0.000891061 54 1 -0.000521495 -0.001303867 0.000207161 55 1 -0.000170546 0.000443275 0.000707085 56 1 -0.000400887 -0.000233313 -0.000766313 57 1 0.000420677 0.001119726 0.000892667 58 1 0.001362660 0.000342047 -0.000197889 59 1 -0.000622578 0.000684717 -0.000928129 60 1 0.000519180 0.001304322 0.000209682 61 1 0.000161955 -0.000441201 0.000709708 62 1 -0.000111756 -0.001074442 -0.000532024 63 1 0.001311224 0.000291465 0.000055476 64 1 -0.001360432 -0.000342633 -0.000211701 65 1 0.000632640 -0.000687256 -0.000919122 66 1 0.000117389 0.001072970 -0.000533865 67 1 -0.001311687 -0.000291403 0.000042104 68 6 -0.001797654 -0.000756589 0.001290347 69 1 0.000336722 0.000815847 0.000708448 70 1 0.000469258 -0.001114662 -0.000119584 71 1 -0.000664448 0.000029652 -0.000986258 72 6 0.001782351 0.000761435 0.001308492 73 1 -0.000344802 -0.000813425 0.000707376 74 1 -0.000467360 0.001114296 -0.000129631 75 1 0.000676132 -0.000033959 -0.000978170 76 6 0.000700518 0.002173476 0.000301040 77 1 0.001092650 -0.000679617 0.000289657 78 1 -0.000886127 0.000053486 0.000763794 79 1 -0.000520570 0.000267228 -0.000991379 80 6 -0.000703312 -0.002172951 0.000298722 81 1 0.000877439 -0.000051365 0.000773890 82 1 0.000531171 -0.000270062 -0.000984460 83 1 -0.001095978 0.000680820 0.000276114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321631 RMS 0.001270803 Leave Link 716 at Thu Jun 30 18:24:07 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005913443 RMS 0.001226555 Search for a local minimum. Step number 5 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12266D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 5 ITU= 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00230 0.00438 0.00440 Eigenvalues --- 0.00450 0.00451 0.00456 0.00459 0.00462 Eigenvalues --- 0.00474 0.00474 0.00484 0.00484 0.00507 Eigenvalues --- 0.00521 0.00521 0.01134 0.01188 0.01233 Eigenvalues --- 0.01236 0.01273 0.01284 0.01284 0.01316 Eigenvalues --- 0.01342 0.01345 0.01375 0.01377 0.01436 Eigenvalues --- 0.01441 0.01482 0.01483 0.01634 0.01689 Eigenvalues --- 0.01826 0.01827 0.01925 0.01935 0.01966 Eigenvalues --- 0.01967 0.02030 0.02030 0.02037 0.02037 Eigenvalues --- 0.02040 0.02040 0.02055 0.02055 0.02059 Eigenvalues --- 0.02060 0.02081 0.02082 0.06553 0.06895 Eigenvalues --- 0.06914 0.06914 0.06979 0.07040 0.07040 Eigenvalues --- 0.07049 0.07051 0.07052 0.07082 0.07116 Eigenvalues --- 0.07119 0.07134 0.07146 0.07152 0.07152 Eigenvalues --- 0.07165 0.07165 0.07168 0.07212 0.07227 Eigenvalues --- 0.07240 0.07254 0.07255 0.09473 0.11068 Eigenvalues --- 0.11873 0.13545 0.13766 0.14165 0.15186 Eigenvalues --- 0.15996 0.15997 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16708 0.18579 0.19810 Eigenvalues --- 0.20975 0.21140 0.21282 0.22561 0.22685 Eigenvalues --- 0.23414 0.23427 0.23432 0.23461 0.23470 Eigenvalues --- 0.23475 0.23480 0.24668 0.24744 0.24815 Eigenvalues --- 0.24913 0.24914 0.24929 0.24934 0.24935 Eigenvalues --- 0.24968 0.24969 0.24982 0.24987 0.24987 Eigenvalues --- 0.24995 0.24995 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.28108 0.29609 0.29924 0.30002 Eigenvalues --- 0.30006 0.30058 0.30117 0.30167 0.30200 Eigenvalues --- 0.30238 0.30453 0.30507 0.31625 0.33173 Eigenvalues --- 0.33175 0.33183 0.33192 0.33230 0.33276 Eigenvalues --- 0.33297 0.33327 0.33365 0.33374 0.33389 Eigenvalues --- 0.33392 0.33405 0.33416 0.33419 0.33423 Eigenvalues --- 0.33426 0.33429 0.33431 0.33432 0.33458 Eigenvalues --- 0.33465 0.33481 0.33484 0.33489 0.33495 Eigenvalues --- 0.33500 0.33501 0.33505 0.33518 0.33523 Eigenvalues --- 0.33560 0.33674 0.33816 0.33932 0.34405 Eigenvalues --- 0.34480 0.34484 0.34488 0.34531 0.34552 Eigenvalues --- 0.34568 0.34579 0.35582 0.37120 0.38262 Eigenvalues --- 0.39008 0.39011 0.39584 0.39698 0.40249 Eigenvalues --- 0.40487 0.41832 0.42113 0.42156 0.42868 Eigenvalues --- 0.43028 0.43726 0.43950 0.44202 0.44621 Eigenvalues --- 0.44750 0.45061 0.45063 0.45167 0.45167 Eigenvalues --- 0.45622 0.45834 0.53950 RFO step: Lambda=-5.08699930D-03 EMin= 2.22017481D-03 Quartic linear search produced a step of -0.00501. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.24276695 RMS(Int)= 0.00363347 Iteration 2 RMS(Cart)= 0.02342464 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00010623 RMS(Int)= 0.00000869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50720 -0.00054 -0.00003 0.00375 0.00371 3.51092 R2 3.55011 -0.00151 -0.00003 0.00035 0.00032 3.55043 R3 4.41650 -0.00121 -0.00006 0.00345 0.00339 4.41989 R4 3.50720 -0.00054 -0.00003 0.00375 0.00371 3.51091 R5 3.55013 -0.00151 -0.00003 0.00034 0.00031 3.55044 R6 4.41653 -0.00121 -0.00006 0.00344 0.00338 4.41991 R7 2.68940 -0.00131 0.00001 -0.00350 -0.00349 2.68591 R8 2.68360 -0.00231 0.00001 -0.00447 -0.00446 2.67913 R9 2.64976 -0.00135 0.00002 -0.00432 -0.00430 2.64546 R10 2.87022 -0.00176 0.00003 -0.00704 -0.00701 2.86321 R11 2.06212 -0.00044 0.00001 -0.00211 -0.00210 2.06002 R12 2.64248 -0.00092 0.00002 -0.00451 -0.00448 2.63800 R13 2.64254 -0.00098 0.00002 -0.00452 -0.00450 2.63804 R14 2.86808 -0.00214 0.00002 -0.00692 -0.00690 2.86119 R15 2.06235 -0.00046 0.00001 -0.00210 -0.00210 2.06026 R16 2.65005 -0.00162 0.00002 -0.00473 -0.00472 2.64534 R17 2.86891 -0.00066 0.00003 -0.00585 -0.00582 2.86309 R18 2.07731 -0.00093 0.00001 -0.00360 -0.00359 2.07373 R19 2.07695 -0.00137 0.00002 -0.00510 -0.00508 2.07187 R20 2.08030 -0.00116 0.00002 -0.00438 -0.00437 2.07593 R21 2.07318 -0.00006 0.00002 -0.00250 -0.00248 2.07070 R22 2.07789 -0.00135 0.00002 -0.00489 -0.00487 2.07302 R23 2.07970 -0.00062 0.00002 -0.00350 -0.00348 2.07622 R24 2.70980 -0.00128 0.00001 -0.00320 -0.00320 2.70661 R25 2.71517 -0.00529 0.00001 -0.00858 -0.00858 2.70659 R26 2.63595 -0.00075 0.00002 -0.00338 -0.00337 2.63259 R27 2.86818 -0.00184 0.00003 -0.00710 -0.00707 2.86111 R28 2.06101 -0.00046 0.00001 -0.00218 -0.00217 2.05884 R29 2.65076 -0.00078 0.00002 -0.00381 -0.00378 2.64697 R30 2.63169 -0.00045 0.00002 -0.00377 -0.00375 2.62794 R31 2.86269 -0.00188 0.00002 -0.00646 -0.00643 2.85626 R32 2.06072 -0.00039 0.00001 -0.00199 -0.00198 2.05874 R33 2.66095 -0.00199 0.00002 -0.00525 -0.00523 2.65572 R34 2.87308 -0.00280 0.00002 -0.00820 -0.00818 2.86490 R35 2.07675 -0.00089 0.00001 -0.00344 -0.00343 2.07332 R36 2.07694 -0.00117 0.00002 -0.00443 -0.00442 2.07253 R37 2.07875 -0.00110 0.00002 -0.00425 -0.00423 2.07452 R38 2.06873 -0.00036 0.00002 -0.00325 -0.00323 2.06550 R39 2.07754 -0.00061 0.00001 -0.00266 -0.00265 2.07488 R40 2.07603 -0.00136 0.00002 -0.00496 -0.00495 2.07109 R41 2.68939 -0.00131 0.00001 -0.00350 -0.00349 2.68590 R42 2.68361 -0.00230 0.00001 -0.00447 -0.00446 2.67914 R43 2.64977 -0.00135 0.00002 -0.00432 -0.00430 2.64547 R44 2.87022 -0.00176 0.00003 -0.00704 -0.00701 2.86321 R45 2.06212 -0.00044 0.00001 -0.00211 -0.00210 2.06002 R46 2.64247 -0.00092 0.00002 -0.00451 -0.00448 2.63799 R47 2.64255 -0.00098 0.00002 -0.00452 -0.00450 2.63805 R48 2.86808 -0.00214 0.00002 -0.00692 -0.00690 2.86119 R49 2.06235 -0.00046 0.00001 -0.00210 -0.00210 2.06026 R50 2.65005 -0.00162 0.00002 -0.00474 -0.00472 2.64533 R51 2.86890 -0.00066 0.00003 -0.00585 -0.00582 2.86309 R52 2.07731 -0.00093 0.00001 -0.00360 -0.00359 2.07373 R53 2.07695 -0.00137 0.00002 -0.00510 -0.00508 2.07187 R54 2.08030 -0.00116 0.00002 -0.00439 -0.00437 2.07593 R55 2.07318 -0.00006 0.00002 -0.00250 -0.00248 2.07070 R56 2.07789 -0.00135 0.00002 -0.00489 -0.00487 2.07302 R57 2.07970 -0.00062 0.00002 -0.00350 -0.00348 2.07622 R58 2.70980 -0.00127 0.00001 -0.00320 -0.00319 2.70661 R59 2.71518 -0.00529 0.00001 -0.00859 -0.00858 2.70660 R60 2.63596 -0.00075 0.00002 -0.00339 -0.00337 2.63259 R61 2.86818 -0.00184 0.00003 -0.00710 -0.00707 2.86111 R62 2.06101 -0.00046 0.00001 -0.00217 -0.00216 2.05884 R63 2.65076 -0.00078 0.00002 -0.00380 -0.00378 2.64697 R64 2.63169 -0.00045 0.00002 -0.00377 -0.00375 2.62794 R65 2.86269 -0.00188 0.00002 -0.00646 -0.00643 2.85626 R66 2.06072 -0.00039 0.00001 -0.00199 -0.00198 2.05874 R67 2.66095 -0.00199 0.00002 -0.00525 -0.00523 2.65572 R68 2.87309 -0.00280 0.00002 -0.00821 -0.00818 2.86491 R69 2.07675 -0.00089 0.00001 -0.00344 -0.00343 2.07332 R70 2.07694 -0.00117 0.00002 -0.00443 -0.00442 2.07253 R71 2.07875 -0.00110 0.00002 -0.00425 -0.00423 2.07452 R72 2.06873 -0.00036 0.00002 -0.00325 -0.00323 2.06550 R73 2.07754 -0.00062 0.00001 -0.00267 -0.00265 2.07488 R74 2.07603 -0.00136 0.00002 -0.00496 -0.00495 2.07109 R75 2.08287 -0.00092 0.00001 -0.00356 -0.00355 2.07933 R76 2.07771 -0.00114 0.00002 -0.00431 -0.00430 2.07341 R77 2.07807 -0.00110 0.00002 -0.00421 -0.00420 2.07387 R78 2.08287 -0.00092 0.00001 -0.00356 -0.00355 2.07933 R79 2.07772 -0.00114 0.00002 -0.00431 -0.00430 2.07342 R80 2.07806 -0.00110 0.00002 -0.00421 -0.00420 2.07387 R81 2.08292 -0.00097 0.00001 -0.00370 -0.00368 2.07924 R82 2.07651 -0.00111 0.00002 -0.00423 -0.00421 2.07230 R83 2.07797 -0.00107 0.00002 -0.00410 -0.00408 2.07389 R84 2.07651 -0.00111 0.00002 -0.00423 -0.00421 2.07230 R85 2.07796 -0.00107 0.00002 -0.00409 -0.00408 2.07389 R86 2.08292 -0.00097 0.00001 -0.00370 -0.00368 2.07924 A1 1.84702 0.00327 -0.00003 0.01119 0.01115 1.85817 A2 1.88393 -0.00091 -0.00008 0.00516 0.00508 1.88900 A3 1.33169 -0.00332 -0.00008 -0.00251 -0.00261 1.32908 A4 1.84702 0.00327 -0.00003 0.01120 0.01116 1.85818 A5 1.88392 -0.00091 -0.00008 0.00516 0.00508 1.88899 A6 1.33165 -0.00332 -0.00008 -0.00251 -0.00261 1.32904 A7 2.07555 0.00274 0.00000 0.00475 0.00475 2.08029 A8 2.12618 -0.00342 -0.00002 -0.00344 -0.00346 2.12272 A9 2.07315 0.00065 0.00002 -0.00176 -0.00175 2.07140 A10 2.08839 -0.00131 0.00000 -0.00269 -0.00269 2.08570 A11 2.13558 0.00170 -0.00002 0.00581 0.00579 2.14137 A12 2.05920 -0.00039 0.00002 -0.00315 -0.00313 2.05606 A13 2.07558 -0.00111 0.00001 -0.00487 -0.00486 2.07072 A14 2.12346 0.00187 -0.00003 0.00844 0.00842 2.13188 A15 2.08400 -0.00075 0.00001 -0.00357 -0.00355 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-0.00000 0.00289 0.00289 -1.87785 D121 0.22610 -0.00008 0.00000 0.00130 0.00130 0.22739 D122 2.32578 -0.00007 0.00000 0.00154 0.00153 2.32732 D123 0.03242 0.00001 -0.00000 0.00139 0.00139 0.03381 D124 -3.11022 -0.00001 -0.00000 0.00044 0.00045 -3.10978 D125 -3.09052 0.00005 -0.00000 0.00108 0.00107 -3.08945 D126 0.05002 0.00003 -0.00000 0.00013 0.00013 0.05015 D127 3.09138 0.00002 0.00000 -0.00074 -0.00073 3.09065 D128 -0.03751 -0.00002 0.00000 0.00010 0.00010 -0.03741 D129 -0.04916 0.00004 0.00000 0.00021 0.00021 -0.04895 D130 3.10513 -0.00000 -0.00000 0.00105 0.00104 3.10618 D131 1.52358 0.00001 -0.00000 0.00096 0.00096 1.52454 D132 -2.67204 -0.00003 -0.00000 0.00050 0.00050 -2.67154 D133 -0.56275 0.00010 -0.00000 0.00191 0.00191 -0.56084 D134 -1.61909 -0.00002 0.00000 -0.00002 -0.00002 -1.61911 D135 0.46848 -0.00006 0.00000 -0.00049 -0.00048 0.46799 D136 2.57776 0.00007 -0.00000 0.00093 0.00093 2.57869 D137 -0.01790 0.00003 0.00001 -0.00112 -0.00112 -0.01902 D138 3.10776 0.00006 0.00001 -0.00207 -0.00206 3.10571 D139 3.13634 -0.00001 0.00000 -0.00030 -0.00029 3.13605 D140 -0.02118 0.00002 0.00001 -0.00124 -0.00123 -0.02241 D141 0.72356 0.00010 0.00000 0.00709 0.00709 0.73065 D142 2.82402 0.00018 -0.00000 0.00783 0.00783 2.83185 D143 -1.37294 0.00026 0.00000 0.00777 0.00777 -1.36516 D144 -2.40155 0.00006 -0.00001 0.00808 0.00807 -2.39348 D145 -0.30110 0.00014 -0.00001 0.00882 0.00881 -0.29229 D146 1.78514 0.00022 -0.00000 0.00875 0.00875 1.79389 D147 3.02537 -0.00021 -0.00004 -0.00188 -0.00197 3.02340 D148 -0.13858 -0.00015 -0.00004 0.00243 0.00235 -0.13623 D149 -0.05539 0.00045 -0.00000 0.00947 0.00948 -0.04591 D150 3.06384 0.00050 -0.00000 0.01378 0.01381 3.07765 D151 -3.01328 -0.00007 0.00004 0.00311 0.00310 -3.01018 D152 0.20326 -0.00061 0.00001 -0.00241 -0.00243 0.20083 D153 0.06023 -0.00042 -0.00000 -0.00901 -0.00902 0.05121 D154 -3.00641 -0.00097 -0.00003 -0.01453 -0.01455 -3.02096 D155 -3.13795 -0.00018 0.00000 -0.00259 -0.00258 -3.14053 D156 0.00481 -0.00022 0.00001 -0.00384 -0.00385 0.00097 D157 0.02524 -0.00027 0.00000 -0.00690 -0.00688 0.01836 D158 -3.11518 -0.00031 0.00001 -0.00815 -0.00814 -3.12333 D159 1.17377 0.00008 -0.00001 0.00215 0.00214 1.17591 D160 -3.01422 0.00002 -0.00000 0.00145 0.00143 -3.01279 D161 -0.90648 0.00008 -0.00000 0.00205 0.00204 -0.90445 D162 -1.98973 0.00012 -0.00001 0.00635 0.00636 -1.98337 D163 0.10546 0.00006 -0.00000 0.00565 0.00565 0.11111 D164 2.21320 0.00012 -0.00000 0.00625 0.00626 2.21945 D165 0.04092 -0.00014 -0.00000 -0.00263 -0.00262 0.03830 D166 -3.06937 -0.00026 0.00001 -0.00573 -0.00570 -3.07507 D167 -3.09949 -0.00019 0.00000 -0.00389 -0.00388 -3.10338 D168 0.07340 -0.00031 0.00001 -0.00699 -0.00697 0.06643 D169 3.10740 0.00019 0.00001 0.00351 0.00352 3.11092 D170 -0.03541 0.00011 -0.00001 0.00295 0.00296 -0.03245 D171 -0.06572 0.00032 -0.00000 0.00664 0.00663 -0.05909 D172 3.07466 0.00023 -0.00002 0.00608 0.00607 3.08073 D173 -2.79035 0.00002 -0.00000 -0.00000 0.00001 -2.79035 D174 -0.67212 0.00003 -0.00000 0.00021 0.00021 -0.67191 D175 1.40609 -0.00005 -0.00000 -0.00079 -0.00078 1.40531 D176 0.38337 -0.00004 0.00001 -0.00293 -0.00293 0.38044 D177 2.50160 -0.00004 0.00000 -0.00272 -0.00273 2.49887 D178 -1.70337 -0.00012 0.00001 -0.00372 -0.00372 -1.70709 D179 -0.01553 0.00024 0.00001 0.00314 0.00312 -0.01241 D180 3.05741 0.00039 0.00003 0.00769 0.00771 3.06512 D181 3.12486 0.00015 -0.00001 0.00258 0.00256 3.12742 D182 -0.08539 0.00030 0.00002 0.00713 0.00715 -0.07824 D183 -0.77242 0.00059 0.00001 0.01494 0.01494 -0.75748 D184 1.30582 0.00034 -0.00001 0.01475 0.01474 1.32056 D185 -2.88867 0.00036 0.00001 0.01302 0.01302 -2.87565 D186 2.44214 0.00019 -0.00002 0.00977 0.00976 2.45190 D187 -1.76280 -0.00006 -0.00003 0.00959 0.00956 -1.75324 D188 0.32589 -0.00004 -0.00002 0.00785 0.00784 0.33373 Item Value Threshold Converged? Maximum Force 0.005913 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 1.007821 0.001800 NO RMS Displacement 0.260633 0.001200 NO Predicted change in Energy=-2.023414D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 18:24:10 2016, MaxMem= 2147483648 cpu: 17.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.62D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.718218 0.318765 1.039536 2 15 0 1.718135 -0.318943 1.039503 3 6 0 -3.330848 -0.100886 0.217891 4 6 0 -4.448716 0.756409 0.406516 5 6 0 -5.684855 0.410409 -0.152072 6 1 0 -6.531056 1.081703 -0.004892 7 6 0 -5.870680 -0.772441 -0.869748 8 6 0 -4.782905 -1.639711 -0.985396 9 1 0 -4.915731 -2.591815 -1.499674 10 6 0 -3.525990 -1.336806 -0.448741 11 6 0 -4.369542 2.040220 1.207284 12 1 0 -3.821869 2.825029 0.670306 13 6 0 -2.430203 -2.373137 -0.592776 14 1 0 -1.847184 -2.490196 0.327597 15 6 0 -1.278718 2.061185 0.491147 16 6 0 -0.549237 2.849073 1.439039 17 6 0 -0.056917 4.099372 1.071458 18 1 0 0.496032 4.681259 1.808104 19 6 0 -0.250761 4.627985 -0.211119 20 6 0 -0.999765 3.883797 -1.116146 21 1 0 -1.186264 4.290764 -2.109360 22 6 0 -1.528594 2.619760 -0.803821 23 6 0 -0.306149 2.379372 2.857695 24 1 0 0.363891 1.510828 2.878345 25 6 0 -2.409034 1.975910 -1.856753 26 1 0 -2.245107 0.899466 -1.952032 27 6 0 3.330673 0.100980 0.217822 28 6 0 4.448677 -0.756148 0.406359 29 6 0 5.684748 -0.409915 -0.152244 30 1 0 6.531062 -1.081081 -0.005135 31 6 0 5.870365 0.773009 -0.869844 32 6 0 4.782447 1.640120 -0.985402 33 1 0 4.915106 2.592282 -1.499617 34 6 0 3.525600 1.336982 -0.448731 35 6 0 4.369730 -2.040019 1.207054 36 1 0 3.822162 -2.824884 0.670048 37 6 0 2.429641 2.373147 -0.592642 38 1 0 1.846733 2.490139 0.327811 39 6 0 1.278839 -2.061391 0.491025 40 6 0 0.549680 -2.849501 1.438980 41 6 0 0.057515 -4.099855 1.071377 42 1 0 -0.495183 -4.681911 1.808077 43 6 0 0.251202 -4.628307 -0.211290 44 6 0 0.999897 -3.883899 -1.116391 45 1 0 1.186271 -4.290738 -2.109680 46 6 0 1.528570 -2.619800 -0.804047 47 6 0 0.306780 -2.379978 2.857727 48 1 0 -0.363396 -1.511544 2.878583 49 6 0 2.408695 -1.975703 -1.857093 50 1 0 2.244561 -0.899279 -1.952252 51 14 0 -0.000083 -0.000204 -0.515057 52 1 0 3.468414 -2.106804 -1.601416 53 1 0 2.224043 -2.444565 -2.830350 54 1 0 -2.864733 -3.347927 -0.846479 55 1 0 -1.722115 -2.105982 -1.389239 56 1 0 -3.468681 2.107175 -1.600862 57 1 0 -2.224486 2.444819 -2.830007 58 1 0 5.378080 -2.410415 1.426376 59 1 0 3.840873 -1.880774 2.156649 60 1 0 2.863989 3.347994 -0.846435 61 1 0 1.721474 2.105866 -1.388993 62 1 0 -0.152150 -3.182388 3.447937 63 1 0 1.248053 -2.076909 3.334486 64 1 0 -5.377828 2.410761 1.426659 65 1 0 -3.840681 1.880837 2.156853 66 1 0 0.153018 3.181652 3.447898 67 1 0 -1.247382 2.076407 3.334599 68 6 0 -7.207552 -1.103710 -1.498603 69 1 0 -7.283790 -0.669262 -2.506657 70 1 0 -7.341976 -2.188475 -1.593848 71 1 0 -8.036063 -0.701290 -0.901934 72 6 0 7.207149 1.104554 -1.498740 73 1 0 7.282996 0.671081 -2.507245 74 1 0 7.341816 2.189379 -1.592973 75 1 0 8.035721 0.701351 -0.902690 76 6 0 0.369665 5.949378 -0.602939 77 1 0 1.426783 5.808025 -0.873399 78 1 0 -0.142113 6.389320 -1.467288 79 1 0 0.336038 6.665290 0.228169 80 6 0 -0.369084 -5.949761 -0.603125 81 1 0 0.142574 -6.389514 -1.467641 82 1 0 -0.335150 -6.665766 0.227892 83 1 0 -1.426286 -5.808553 -0.873331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1120020 0.0724584 0.0510950 Leave Link 202 at Thu Jun 30 18:24:10 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5230.7476124931 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1912807899 Hartrees. Nuclear repulsion after empirical dispersion term = 5230.5563317032 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 18:24:11 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.88D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.13D-07 NDBF= 5165 NBFD= 5165 NRank= 5121 NBFDU= 5121 S*AI*S= 14.1025198359 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1175 1175 1175 1175 1175 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 18:32:45 2016, MaxMem= 2147483648 cpu: 4094.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 18:32:45 2016, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000022 -0.000015 0.010545 Ang= -1.21 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57717066379 Leave Link 401 at Thu Jun 30 18:33:08 2016, MaxMem= 2147483648 cpu: 176.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.82775955882 DIIS: error= 7.00D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.82775955882 IErMin= 1 ErrMin= 7.00D-03 ErrMax= 7.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-02 BMatP= 6.52D-02 IDIUse=3 WtCom= 9.30D-01 WtEn= 7.00D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.417 Goal= None Shift= 0.000 GapD= 0.417 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=3.21D-04 MaxDP=1.65D-02 OVMax= 4.20D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 3.21D-04 CP: 9.98D-01 E= -2369.92368343229 Delta-E= -0.095923873471 Rises=F Damp=F DIIS: error= 5.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92368343229 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 5.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-04 BMatP= 6.52D-02 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.62D-03 Coeff-Com: 0.948D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.943D-02 0.991D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.45D-05 MaxDP=1.53D-02 DE=-9.59D-02 OVMax= 2.41D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.41D-05 CP: 9.98D-01 9.74D-01 E= -2369.91948569192 Delta-E= 0.004197740372 Rises=F Damp=F DIIS: error= 1.74D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92368343229 IErMin= 2 ErrMin= 5.62D-04 ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-03 BMatP= 6.63D-04 IDIUse=3 WtCom= 1.93D-01 WtEn= 8.07D-01 Coeff-Com: -0.135D-02 0.724D+00 0.278D+00 Coeff-En: 0.000D+00 0.807D+00 0.193D+00 Coeff: -0.261D-03 0.791D+00 0.210D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.64D-05 MaxDP=8.89D-03 DE= 4.20D-03 OVMax= 1.49D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.66D-05 CP: 9.98D-01 9.87D-01 4.87D-01 E= -2369.92425407497 Delta-E= -0.004768383056 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92425407497 IErMin= 4 ErrMin= 3.46D-04 ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 6.63D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: -0.123D-02 0.379D+00 0.289D-01 0.593D+00 Coeff-En: 0.000D+00 0.264D+00 0.000D+00 0.736D+00 Coeff: -0.122D-02 0.379D+00 0.288D-01 0.593D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.53D-05 MaxDP=2.38D-03 DE=-4.77D-03 OVMax= 3.97D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 7.36D-06 CP: 9.98D-01 9.93D-01 3.35D-01 7.99D-01 E= -2369.92446034779 Delta-E= -0.000206272817 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92446034779 IErMin= 5 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.91D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-03 0.174D+00-0.146D-01 0.408D+00 0.434D+00 Coeff: -0.628D-03 0.174D+00-0.146D-01 0.408D+00 0.434D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.22D-04 DE=-2.06D-04 OVMax= 1.56D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92396905954 Delta-E= 0.000491288250 Rises=F Damp=F DIIS: error= 3.95D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92396905954 IErMin= 1 ErrMin= 3.95D-05 ErrMax= 3.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=6.22D-04 DE= 4.91D-04 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 1.00D+00 E= -2369.92395579283 Delta-E= 0.000013266709 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92396905954 IErMin= 1 ErrMin= 3.95D-05 ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 7.76D-06 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: 0.637D+00 0.363D+00 Coeff-En: 0.723D+00 0.277D+00 Coeff: 0.682D+00 0.318D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=5.57D-04 DE= 1.33D-05 OVMax= 1.64D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.61D-06 CP: 1.00D+00 9.52D-01 E= -2369.92397572439 Delta-E= -0.000019931559 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92397572439 IErMin= 1 ErrMin= 3.95D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-06 BMatP= 7.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.557D-01 0.241D+00 0.704D+00 Coeff: 0.557D-01 0.241D+00 0.704D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.46D-06 MaxDP=9.25D-05 DE=-1.99D-05 OVMax= 4.82D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.69D-01 8.39D-01 E= -2369.92397745972 Delta-E= -0.000001735331 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92397745972 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-07 BMatP= 1.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-03 0.145D+00 0.487D+00 0.369D+00 Coeff: -0.692D-03 0.145D+00 0.487D+00 0.369D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.10D-07 MaxDP=1.51D-04 DE=-1.74D-06 OVMax= 2.16D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.67D-07 CP: 1.00D+00 9.74D-01 8.10D-01 4.57D-01 E= -2369.92397807531 Delta-E= -0.000000615591 Rises=F Damp=F DIIS: error= 5.64D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92397807531 IErMin= 5 ErrMin= 5.64D-06 ErrMax= 5.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 5.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.790D-01 0.275D+00 0.260D+00 0.392D+00 Coeff: -0.494D-02 0.790D-01 0.275D+00 0.260D+00 0.392D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=3.61D-05 DE=-6.16D-07 OVMax= 5.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 9.75D-01 8.14D-01 5.08D-01 6.35D-01 E= -2369.92397813044 Delta-E= -0.000000055131 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92397813044 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 5.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-02 0.357D-01 0.126D+00 0.128D+00 0.250D+00 0.463D+00 Coeff: -0.288D-02 0.357D-01 0.126D+00 0.128D+00 0.250D+00 0.463D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=7.84D-06 DE=-5.51D-08 OVMax= 2.31D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.34D-08 CP: 1.00D+00 9.75D-01 8.17D-01 5.10D-01 6.36D-01 CP: 7.65D-01 E= -2369.92397813360 Delta-E= -0.000000003154 Rises=F Damp=F DIIS: error= 8.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92397813360 IErMin= 7 ErrMin= 8.29D-07 ErrMax= 8.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.982D-03 0.945D-02 0.338D-01 0.384D-01 0.997D-01 0.342D+00 Coeff-Com: 0.478D+00 Coeff: -0.982D-03 0.945D-02 0.338D-01 0.384D-01 0.997D-01 0.342D+00 Coeff: 0.478D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.79D-08 MaxDP=2.55D-06 DE=-3.15D-09 OVMax= 8.64D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.75D-08 CP: 1.00D+00 9.76D-01 8.16D-01 5.07D-01 6.41D-01 CP: 7.88D-01 6.16D-01 E= -2369.92397813457 Delta-E= -0.000000000976 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92397813457 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 8.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.268D-02 0.987D-02 0.122D-01 0.372D-01 0.158D+00 Coeff-Com: 0.278D+00 0.502D+00 Coeff: -0.342D-03 0.268D-02 0.987D-02 0.122D-01 0.372D-01 0.158D+00 Coeff: 0.278D+00 0.502D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=8.35D-09 MaxDP=1.13D-06 DE=-9.76D-10 OVMax= 2.80D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.26D-09 CP: 1.00D+00 9.76D-01 8.16D-01 5.07D-01 6.46D-01 CP: 7.92D-01 6.39D-01 7.35D-01 E= -2369.92397813458 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92397813458 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 4.75D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.159D-03 0.971D-03 0.374D-02 0.491D-02 0.166D-01 0.797D-01 Coeff-Com: 0.154D+00 0.370D+00 0.371D+00 Coeff: -0.159D-03 0.971D-03 0.374D-02 0.491D-02 0.166D-01 0.797D-01 Coeff: 0.154D+00 0.370D+00 0.371D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=9.40D-07 DE=-8.19D-12 OVMax= 1.42D-06 SCF Done: E(RB97D) = -2369.92397813 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0032 KE= 2.362410904994D+03 PE=-1.602073174120D+04 EE= 6.057840526367D+03 Leave Link 502 at Thu Jun 30 18:39:43 2016, MaxMem= 2147483648 cpu: 3101.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 18:39:45 2016, MaxMem= 2147483648 cpu: 15.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 18:39:45 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 18:41:05 2016, MaxMem= 2147483648 cpu: 634.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.38468740D-05-1.26090930D-04-5.43598178D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000833323 0.001527261 0.000360565 2 15 -0.000838187 -0.001523593 0.000348417 3 6 0.000931601 -0.000478158 0.000622765 4 6 0.000008141 -0.001182418 0.000032239 5 6 -0.000303257 -0.000069638 0.000152176 6 1 0.000453574 -0.000260454 0.000101901 7 6 0.001930998 0.001246970 -0.001183084 8 6 -0.000106787 -0.000137267 0.000528257 9 1 -0.000267293 0.000421153 -0.000190290 10 6 -0.001190005 0.000357146 -0.000248418 11 6 -0.000738190 0.001088413 -0.000450239 12 1 -0.000196227 -0.000710170 -0.000171273 13 6 0.001344720 -0.000782886 0.000423000 14 1 0.000668706 0.000288970 -0.000876532 15 6 -0.001415377 -0.000176446 0.000068241 16 6 0.000625150 0.001299940 0.001534898 17 6 0.001702695 -0.000228532 -0.000427595 18 1 -0.000235175 -0.000303651 0.000267494 19 6 -0.001044956 -0.002246580 0.000326172 20 6 0.000439270 0.001123747 0.000129195 21 1 0.000195099 -0.000042515 -0.000534519 22 6 0.001241334 0.000127858 -0.000851484 23 6 -0.000320400 -0.000717766 -0.001315121 24 1 -0.000367791 0.001160681 0.000453112 25 6 -0.001325765 -0.000267056 0.001336304 26 1 -0.000418465 0.000365698 0.000199498 27 6 -0.000938553 0.000480407 0.000609256 28 6 -0.000007638 0.001184868 0.000025573 29 6 0.000301270 0.000070462 0.000154804 30 1 -0.000454885 0.000260755 0.000096166 31 6 -0.001917247 -0.001251636 -0.001200426 32 6 0.000100374 0.000139354 0.000529585 33 1 0.000269451 -0.000421681 -0.000186107 34 6 0.001193305 -0.000358524 -0.000237028 35 6 0.000743652 -0.001089299 -0.000440124 36 1 0.000198936 0.000709887 -0.000172314 37 6 -0.001355353 0.000786874 0.000407702 38 1 -0.000671218 -0.000291084 -0.000891135 39 6 0.001410324 0.000177837 0.000084535 40 6 -0.000633682 -0.001295384 0.001527389 41 6 -0.001686660 0.000224564 -0.000449033 42 1 0.000232000 0.000305047 0.000269102 43 6 0.001043181 0.002246605 0.000329667 44 6 -0.000440538 -0.001122373 0.000126793 45 1 -0.000189363 0.000040789 -0.000536861 46 6 -0.001231985 -0.000129921 -0.000863650 47 6 0.000336197 0.000712696 -0.001314034 48 1 0.000364108 -0.001160470 0.000460072 49 6 0.001305100 0.000270408 0.001353466 50 1 0.000415092 -0.000365937 0.000204399 51 14 0.000019298 -0.000007816 -0.002273667 52 1 -0.000517944 -0.000088899 0.000029048 53 1 -0.000166461 -0.000080687 -0.000433370 54 1 -0.000308065 0.000131518 -0.000126261 55 1 -0.000903452 -0.000287069 -0.000208976 56 1 0.000515189 0.000087974 0.000031958 57 1 0.000171473 0.000078552 -0.000431572 58 1 -0.000254510 0.000328134 0.000161712 59 1 0.000352123 0.000259776 0.000235376 60 1 0.000309090 -0.000131414 -0.000121937 61 1 0.000905685 0.000286866 -0.000199787 62 1 -0.000052644 0.000098824 0.000305203 63 1 0.000306055 -0.000588601 0.000226910 64 1 0.000252696 -0.000327597 0.000165429 65 1 -0.000354886 -0.000259094 0.000231961 66 1 0.000049286 -0.000098101 0.000305986 67 1 -0.000307503 0.000589326 0.000221618 68 6 -0.001237486 -0.000705542 0.000801855 69 1 0.000239661 0.000037195 -0.000338411 70 1 -0.000001096 0.000301927 -0.000138168 71 1 0.000349340 -0.000059482 0.000036505 72 6 0.001228008 0.000708324 0.000813689 73 1 -0.000235825 -0.000038342 -0.000341090 74 1 0.000002591 -0.000302488 -0.000137453 75 1 -0.000349545 0.000059778 0.000032648 76 6 0.000495569 0.001490512 0.000405047 77 1 -0.000244137 -0.000337681 -0.000060531 78 1 0.000063898 -0.000135093 -0.000246270 79 1 -0.000027598 -0.000274609 0.000216065 80 6 -0.000499717 -0.001488613 0.000403263 81 1 -0.000061427 0.000134463 -0.000247154 82 1 0.000025027 0.000275308 0.000215573 83 1 0.000244701 0.000337704 -0.000058676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002273667 RMS 0.000700887 Leave Link 716 at Thu Jun 30 18:41:05 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008339983 RMS 0.001076840 Search for a local minimum. Step number 6 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10768D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 DE= 4.16D-04 DEPred=-2.02D-03 R=-2.06D-01 Trust test=-2.06D-01 RLast= 2.56D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57151. Iteration 1 RMS(Cart)= 0.14328211 RMS(Int)= 0.00117284 Iteration 2 RMS(Cart)= 0.00801702 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 ITry= 1 IFail=0 DXMaxC= 5.80D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51092 0.00010 -0.00212 0.00000 -0.00212 3.50879 R2 3.55043 -0.00188 -0.00018 0.00000 -0.00018 3.55025 R3 4.41989 0.00180 -0.00194 0.00000 -0.00194 4.41796 R4 3.51091 0.00012 -0.00212 0.00000 -0.00212 3.50879 R5 3.55044 -0.00189 -0.00018 0.00000 -0.00018 3.55026 R6 4.41991 0.00179 -0.00193 0.00000 -0.00193 4.41798 R7 2.68591 -0.00064 0.00199 0.00000 0.00199 2.68791 R8 2.67913 0.00021 0.00255 0.00000 0.00255 2.68169 R9 2.64546 0.00055 0.00246 0.00000 0.00246 2.64792 R10 2.86321 -0.00016 0.00401 0.00000 0.00401 2.86722 R11 2.06002 0.00053 0.00120 0.00000 0.00120 2.06122 R12 2.63800 0.00110 0.00256 0.00000 0.00256 2.64056 R13 2.63804 0.00125 0.00257 0.00000 0.00257 2.64061 R14 2.86119 -0.00086 0.00394 0.00000 0.00394 2.86513 R15 2.06026 0.00049 0.00120 0.00000 0.00120 2.06146 R16 2.64534 0.00075 0.00270 0.00000 0.00270 2.64803 R17 2.86309 -0.00093 0.00332 0.00000 0.00332 2.86642 R18 2.07373 0.00073 0.00205 0.00000 0.00205 2.07578 R19 2.07187 0.00029 0.00290 0.00000 0.00290 2.07477 R20 2.07593 0.00038 0.00250 0.00000 0.00250 2.07843 R21 2.07070 -0.00112 0.00142 0.00000 0.00142 2.07211 R22 2.07302 0.00013 0.00278 0.00000 0.00278 2.07580 R23 2.07622 0.00075 0.00199 0.00000 0.00199 2.07821 R24 2.70661 -0.00095 0.00183 0.00000 0.00183 2.70843 R25 2.70659 -0.00101 0.00490 0.00000 0.00490 2.71149 R26 2.63259 0.00093 0.00192 0.00000 0.00192 2.63451 R27 2.86111 0.00016 0.00404 0.00000 0.00404 2.86515 R28 2.05884 0.00046 0.00124 0.00000 0.00124 2.06008 R29 2.64697 0.00058 0.00216 0.00000 0.00216 2.64914 R30 2.62794 0.00183 0.00214 0.00000 0.00214 2.63008 R31 2.85626 -0.00082 0.00368 0.00000 0.00368 2.85994 R32 2.05874 0.00055 0.00113 0.00000 0.00113 2.05987 R33 2.65572 -0.00004 0.00299 0.00000 0.00299 2.65871 R34 2.86490 -0.00108 0.00467 0.00000 0.00467 2.86958 R35 2.07332 0.00096 0.00196 0.00000 0.00196 2.07528 R36 2.07253 0.00024 0.00252 0.00000 0.00252 2.07505 R37 2.07452 0.00019 0.00242 0.00000 0.00242 2.07694 R38 2.06550 0.00049 0.00185 0.00000 0.00185 2.06735 R39 2.07488 0.00051 0.00152 0.00000 0.00152 2.07640 R40 2.07109 0.00035 0.00283 0.00000 0.00283 2.07392 R41 2.68590 -0.00064 0.00199 0.00000 0.00199 2.68790 R42 2.67914 0.00021 0.00255 0.00000 0.00255 2.68170 R43 2.64547 0.00055 0.00246 0.00000 0.00246 2.64793 R44 2.86321 -0.00016 0.00401 0.00000 0.00401 2.86722 R45 2.06002 0.00053 0.00120 0.00000 0.00120 2.06122 R46 2.63799 0.00109 0.00256 0.00000 0.00256 2.64055 R47 2.63805 0.00124 0.00257 0.00000 0.00257 2.64062 R48 2.86119 -0.00086 0.00394 0.00000 0.00394 2.86513 R49 2.06026 0.00049 0.00120 0.00000 0.00120 2.06146 R50 2.64533 0.00076 0.00270 0.00000 0.00270 2.64802 R51 2.86309 -0.00095 0.00332 0.00000 0.00332 2.86641 R52 2.07373 0.00073 0.00205 0.00000 0.00205 2.07578 R53 2.07187 0.00029 0.00290 0.00000 0.00290 2.07477 R54 2.07593 0.00038 0.00250 0.00000 0.00250 2.07843 R55 2.07070 -0.00113 0.00142 0.00000 0.00142 2.07212 R56 2.07302 0.00013 0.00278 0.00000 0.00278 2.07580 R57 2.07622 0.00075 0.00199 0.00000 0.00199 2.07821 R58 2.70661 -0.00095 0.00182 0.00000 0.00182 2.70843 R59 2.70660 -0.00101 0.00490 0.00000 0.00490 2.71150 R60 2.63259 0.00093 0.00193 0.00000 0.00193 2.63451 R61 2.86111 0.00016 0.00404 0.00000 0.00404 2.86515 R62 2.05884 0.00046 0.00124 0.00000 0.00124 2.06008 R63 2.64697 0.00058 0.00216 0.00000 0.00216 2.64913 R64 2.62794 0.00183 0.00214 0.00000 0.00214 2.63008 R65 2.85626 -0.00082 0.00368 0.00000 0.00368 2.85993 R66 2.05874 0.00055 0.00113 0.00000 0.00113 2.05987 R67 2.65572 -0.00004 0.00299 0.00000 0.00299 2.65871 R68 2.86491 -0.00108 0.00468 0.00000 0.00468 2.86958 R69 2.07332 0.00096 0.00196 0.00000 0.00196 2.07528 R70 2.07253 0.00024 0.00252 0.00000 0.00252 2.07505 R71 2.07452 0.00019 0.00242 0.00000 0.00242 2.07694 R72 2.06550 0.00049 0.00185 0.00000 0.00185 2.06735 R73 2.07488 0.00052 0.00152 0.00000 0.00152 2.07640 R74 2.07109 0.00035 0.00283 0.00000 0.00283 2.07392 R75 2.07933 0.00035 0.00203 0.00000 0.00203 2.08135 R76 2.07341 0.00030 0.00246 0.00000 0.00246 2.07587 R77 2.07387 0.00032 0.00240 0.00000 0.00240 2.07627 R78 2.07933 0.00035 0.00203 0.00000 0.00203 2.08135 R79 2.07342 0.00030 0.00246 0.00000 0.00246 2.07587 R80 2.07387 0.00032 0.00240 0.00000 0.00240 2.07626 R81 2.07924 0.00032 0.00210 0.00000 0.00210 2.08134 R82 2.07230 0.00026 0.00241 0.00000 0.00241 2.07471 R83 2.07389 0.00032 0.00233 0.00000 0.00233 2.07622 R84 2.07230 0.00026 0.00241 0.00000 0.00241 2.07471 R85 2.07389 0.00032 0.00233 0.00000 0.00233 2.07622 R86 2.07924 0.00032 0.00210 0.00000 0.00210 2.08134 A1 1.85817 -0.00412 -0.00637 0.00000 -0.00637 1.85180 A2 1.88900 -0.00035 -0.00290 0.00000 -0.00290 1.88610 A3 1.32908 0.00484 0.00149 0.00000 0.00150 1.33058 A4 1.85818 -0.00413 -0.00638 0.00000 -0.00638 1.85180 A5 1.88899 -0.00030 -0.00290 0.00000 -0.00290 1.88609 A6 1.32904 0.00479 0.00149 0.00000 0.00150 1.33053 A7 2.08029 -0.00351 -0.00271 0.00000 -0.00271 2.07758 A8 2.12272 0.00304 0.00198 0.00000 0.00198 2.12470 A9 2.07140 0.00055 0.00100 0.00000 0.00100 2.07240 A10 2.08570 0.00031 0.00154 0.00000 0.00154 2.08724 A11 2.14137 -0.00189 -0.00331 0.00000 -0.00331 2.13806 A12 2.05606 0.00158 0.00179 0.00000 0.00179 2.05785 A13 2.07072 -0.00003 0.00278 0.00000 0.00278 2.07350 A14 2.13188 -0.00016 -0.00481 0.00000 -0.00481 2.12706 A15 2.08044 0.00018 0.00203 0.00000 0.00203 2.08247 A16 2.05474 -0.00052 0.00576 0.00000 0.00576 2.06050 A17 2.11350 0.00021 -0.00288 0.00000 -0.00288 2.11062 A18 2.11494 0.00032 -0.00288 0.00000 -0.00287 2.11206 A19 2.07909 0.00003 0.00150 0.00000 0.00150 2.08059 A20 2.13348 0.00033 -0.00360 0.00000 -0.00360 2.12988 A21 2.07053 -0.00036 0.00211 0.00000 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0.00000 0.00042 3.09107 D128 -0.03741 0.00012 -0.00006 0.00000 -0.00006 -0.03747 D129 -0.04895 0.00010 -0.00012 0.00000 -0.00012 -0.04907 D130 3.10618 0.00003 -0.00060 0.00000 -0.00060 3.10558 D131 1.52454 -0.00004 -0.00055 0.00000 -0.00055 1.52399 D132 -2.67154 -0.00006 -0.00028 0.00000 -0.00029 -2.67183 D133 -0.56084 0.00000 -0.00109 0.00000 -0.00109 -0.56193 D134 -1.61911 0.00005 0.00001 0.00000 0.00001 -1.61910 D135 0.46799 0.00003 0.00028 0.00000 0.00028 0.46827 D136 2.57869 0.00009 -0.00053 0.00000 -0.00053 2.57816 D137 -0.01902 0.00017 0.00064 0.00000 0.00064 -0.01838 D138 3.10571 0.00028 0.00118 0.00000 0.00117 3.10688 D139 3.13605 0.00010 0.00017 0.00000 0.00017 3.13621 D140 -0.02241 0.00021 0.00070 0.00000 0.00070 -0.02171 D141 0.73065 0.00030 -0.00405 0.00000 -0.00405 0.72660 D142 2.83185 0.00011 -0.00448 0.00000 -0.00447 2.82737 D143 -1.36516 0.00042 -0.00444 0.00000 -0.00444 -1.36961 D144 -2.39348 0.00020 -0.00461 0.00000 -0.00461 -2.39810 D145 -0.29229 0.00001 -0.00503 0.00000 -0.00503 -0.29732 D146 1.79389 0.00032 -0.00500 0.00000 -0.00500 1.78888 D147 3.02340 0.00152 0.00113 0.00000 0.00114 3.02454 D148 -0.13623 0.00155 -0.00134 0.00000 -0.00134 -0.13757 D149 -0.04591 0.00040 -0.00542 0.00000 -0.00542 -0.05133 D150 3.07765 0.00043 -0.00789 0.00000 -0.00790 3.06975 D151 -3.01018 -0.00136 -0.00177 0.00000 -0.00176 -3.01194 D152 0.20083 -0.00143 0.00139 0.00000 0.00139 0.20223 D153 0.05121 -0.00019 0.00516 0.00000 0.00516 0.05637 D154 -3.02096 -0.00026 0.00832 0.00000 0.00831 -3.01265 D155 -3.14053 -0.00013 0.00148 0.00000 0.00148 -3.13906 D156 0.00097 -0.00036 0.00220 0.00000 0.00220 0.00317 D157 0.01836 -0.00014 0.00393 0.00000 0.00393 0.02228 D158 -3.12333 -0.00037 0.00465 0.00000 0.00465 -3.11867 D159 1.17591 -0.00037 -0.00123 0.00000 -0.00122 1.17469 D160 -3.01279 0.00008 -0.00082 0.00000 -0.00082 -3.01361 D161 -0.90445 0.00024 -0.00116 0.00000 -0.00116 -0.90561 D162 -1.98337 -0.00037 -0.00364 0.00000 -0.00364 -1.98701 D163 0.11111 0.00009 -0.00323 0.00000 -0.00323 0.10788 D164 2.21945 0.00024 -0.00358 0.00000 -0.00358 2.21588 D165 0.03830 0.00004 0.00150 0.00000 0.00149 0.03980 D166 -3.07507 -0.00003 0.00326 0.00000 0.00325 -3.07182 D167 -3.10338 -0.00019 0.00222 0.00000 0.00222 -3.10116 D168 0.06643 -0.00026 0.00398 0.00000 0.00398 0.07041 D169 3.11092 0.00002 -0.00201 0.00000 -0.00201 3.10890 D170 -0.03245 0.00017 -0.00169 0.00000 -0.00170 -0.03414 D171 -0.05909 0.00009 -0.00379 0.00000 -0.00379 -0.06288 D172 3.08073 0.00024 -0.00347 0.00000 -0.00347 3.07726 D173 -2.79035 0.00002 -0.00000 0.00000 -0.00001 -2.79035 D174 -0.67191 0.00004 -0.00012 0.00000 -0.00012 -0.67203 D175 1.40531 -0.00001 0.00045 0.00000 0.00044 1.40575 D176 0.38044 -0.00005 0.00168 0.00000 0.00168 0.38212 D177 2.49887 -0.00002 0.00156 0.00000 0.00156 2.50044 D178 -1.70709 -0.00008 0.00213 0.00000 0.00213 -1.70497 D179 -0.01241 -0.00006 -0.00178 0.00000 -0.00178 -0.01419 D180 3.06512 -0.00014 -0.00441 0.00000 -0.00440 3.06071 D181 3.12742 0.00009 -0.00147 0.00000 -0.00146 3.12596 D182 -0.07824 0.00001 -0.00409 0.00000 -0.00409 -0.08233 D183 -0.75748 0.00007 -0.00854 0.00000 -0.00854 -0.76602 D184 1.32056 -0.00008 -0.00843 0.00000 -0.00842 1.31214 D185 -2.87565 0.00005 -0.00744 0.00000 -0.00744 -2.88309 D186 2.45190 0.00008 -0.00558 0.00000 -0.00558 2.44632 D187 -1.75324 -0.00007 -0.00546 0.00000 -0.00546 -1.75871 D188 0.33373 0.00006 -0.00448 0.00000 -0.00448 0.32925 Item Value Threshold Converged? Maximum Force 0.008340 0.000450 NO RMS Force 0.001077 0.000300 NO Maximum Displacement 0.579771 0.001800 NO RMS Displacement 0.149640 0.001200 NO Predicted change in Energy=-5.315652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 18:41:07 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.48D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.737664 0.223438 1.002832 2 15 0 1.737658 -0.223493 1.002839 3 6 0 -3.333200 -0.169179 0.138121 4 6 0 -4.459876 0.672106 0.352612 5 6 0 -5.687338 0.349486 -0.241246 6 1 0 -6.540839 1.007954 -0.074822 7 6 0 -5.851155 -0.799554 -1.019309 8 6 0 -4.757315 -1.657024 -1.163689 9 1 0 -4.877695 -2.583196 -1.727360 10 6 0 -3.509550 -1.372632 -0.592911 11 6 0 -4.394831 1.917143 1.217338 12 1 0 -3.838819 2.725822 0.723891 13 6 0 -2.402510 -2.393924 -0.772449 14 1 0 -1.829386 -2.549362 0.149351 15 6 0 -1.318172 1.995975 0.542733 16 6 0 -0.614514 2.746219 1.540820 17 6 0 -0.134305 4.021717 1.247415 18 1 0 0.400192 4.573427 2.020945 19 6 0 -0.321015 4.610589 -0.010991 20 6 0 -1.048763 3.906764 -0.966009 21 1 0 -1.229077 4.363976 -1.938956 22 6 0 -1.563448 2.619528 -0.726063 23 6 0 -0.391158 2.203850 2.938935 24 1 0 0.289064 1.341842 2.922599 25 6 0 -2.427721 2.025201 -1.824106 26 1 0 -2.245637 0.958105 -1.982131 27 6 0 3.333160 0.169193 0.138102 28 6 0 4.459874 -0.672044 0.352538 29 6 0 5.687315 -0.349340 -0.241333 30 1 0 6.540852 -1.007771 -0.074953 31 6 0 5.851060 0.799736 -1.019349 32 6 0 4.757175 1.657166 -1.163671 33 1 0 4.877499 2.583369 -1.727303 34 6 0 3.509439 1.372692 -0.592883 35 6 0 4.394908 -1.917113 1.217224 36 1 0 3.838924 -2.725803 0.723765 37 6 0 2.402344 2.393939 -0.772327 38 1 0 1.829342 2.549405 0.149546 39 6 0 1.318205 -1.996038 0.542703 40 6 0 0.614653 -2.746351 1.540811 41 6 0 0.134489 -4.021864 1.247400 42 1 0 -0.399920 -4.573626 2.020953 43 6 0 0.321134 -4.610682 -0.011041 44 6 0 1.048778 -3.906787 -0.966088 45 1 0 1.229039 -4.363962 -1.939062 46 6 0 1.563427 -2.619539 -0.726135 47 6 0 0.391359 -2.204033 2.938956 48 1 0 -0.288891 -1.342046 2.922681 49 6 0 2.427606 -2.025151 -1.824223 50 1 0 2.245468 -0.958060 -1.982222 51 14 0 -0.000015 -0.000087 -0.545169 52 1 0 3.491223 -2.125455 -1.567351 53 1 0 2.241602 -2.555302 -2.766974 54 1 0 -2.827681 -3.359954 -1.076826 55 1 0 -1.687976 -2.082427 -1.548233 56 1 0 -3.491319 2.125546 -1.567170 57 1 0 -2.241753 2.555357 -2.766862 58 1 0 5.408486 -2.275698 1.439733 59 1 0 3.878970 -1.709947 2.166210 60 1 0 2.827439 3.359965 -1.076821 61 1 0 1.687704 2.082377 -1.547988 62 1 0 -0.048253 -2.979671 3.579958 63 1 0 1.340045 -1.866913 3.379750 64 1 0 -5.408387 2.275770 1.439880 65 1 0 -3.878881 1.709924 2.166306 66 1 0 0.048514 2.979455 3.579937 67 1 0 -1.339829 1.866745 3.379773 68 6 0 -7.178000 -1.107010 -1.685414 69 1 0 -7.239240 -0.621629 -2.672199 70 1 0 -7.303084 -2.187915 -1.836107 71 1 0 -8.018222 -0.739251 -1.080474 72 6 0 7.177860 1.107305 -1.685491 73 1 0 7.238661 0.622843 -2.672757 74 1 0 7.303322 2.188305 -1.835202 75 1 0 8.018090 0.738654 -1.081109 76 6 0 0.289623 5.958738 -0.327274 77 1 0 1.352152 5.838854 -0.591358 78 1 0 -0.217900 6.436561 -1.175486 79 1 0 0.237101 6.630827 0.540280 80 6 0 -0.289485 -5.958836 -0.327337 81 1 0 0.217966 -6.436590 -1.175632 82 1 0 -0.236853 -6.630975 0.540172 83 1 0 -1.352044 -5.838969 -0.591306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1122950 0.0719507 0.0514535 Leave Link 202 at Thu Jun 30 18:41:08 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5231.0379686953 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1909836913 Hartrees. Nuclear repulsion after empirical dispersion term = 5230.8469850041 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 18:41:08 2016, MaxMem= 2147483648 cpu: 6.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.94D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 8.89D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1046235998 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 18:49:41 2016, MaxMem= 2147483648 cpu: 4087.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 18:49:42 2016, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.000010 -0.000007 0.004586 Ang= -0.53 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.000012 0.000008 -0.005963 Ang= 0.68 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.28D-01 Max alpha theta= 3.424 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 18:49:50 2016, MaxMem= 2147483648 cpu: 59.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92526998933 DIIS: error= 1.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92526998933 IErMin= 1 ErrMin= 1.19D-04 ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-05 BMatP= 4.66D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 74.243 Goal= None Shift= 0.000 RMSDP=3.73D-05 MaxDP=2.14D-03 OVMax= 1.50D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 E= -2369.92531478439 Delta-E= -0.000044795065 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92531478439 IErMin= 2 ErrMin= 4.12D-05 ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 4.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D-01 0.947D+00 Coeff: 0.530D-01 0.947D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=3.98D-04 DE=-4.48D-05 OVMax= 7.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92488057812 Delta-E= 0.000434206268 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92488057812 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.54D-06 MaxDP=3.98D-04 DE= 4.34D-04 OVMax= 2.20D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 E= -2369.92484538506 Delta-E= 0.000035193068 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92488057812 IErMin= 1 ErrMin= 9.15D-05 ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 1.29D-05 IDIUse=3 WtCom= 3.95D-01 WtEn= 6.05D-01 Coeff-Com: 0.671D+00 0.329D+00 Coeff-En: 0.759D+00 0.241D+00 Coeff: 0.724D+00 0.276D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.59D-06 MaxDP=4.48D-04 DE= 3.52D-05 OVMax= 1.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.48D-06 CP: 1.00D+00 9.56D-01 E= -2369.92489322701 Delta-E= -0.000047841957 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92489322701 IErMin= 3 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.29D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D+00 0.117D+00 0.685D+00 Coeff: 0.198D+00 0.117D+00 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.14D-06 MaxDP=1.54D-04 DE=-4.78D-05 OVMax= 6.77D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.11D-06 CP: 1.00D+00 9.61D-01 9.43D-01 E= -2369.92489216749 Delta-E= 0.000001059522 Rises=F Damp=F DIIS: error= 4.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2369.92489322701 IErMin= 3 ErrMin= 3.77D-05 ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-06 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.731D-04 0.149D-01 0.566D+00 0.419D+00 Coeff: 0.731D-04 0.149D-01 0.566D+00 0.419D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=9.06D-05 DE= 1.06D-06 OVMax= 4.63D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.87D-07 CP: 1.00D+00 9.67D-01 9.88D-01 4.38D-01 E= -2369.92489460526 Delta-E= -0.000002437770 Rises=F Damp=F DIIS: error= 7.86D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92489460526 IErMin= 5 ErrMin= 7.86D-06 ErrMax= 7.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.550D-02 0.702D-02 0.359D+00 0.282D+00 0.358D+00 Coeff: -0.550D-02 0.702D-02 0.359D+00 0.282D+00 0.358D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.88D-07 MaxDP=3.85D-05 DE=-2.44D-06 OVMax= 8.92D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 1.00D+00 9.68D-01 9.86D-01 4.68D-01 5.74D-01 E= -2369.92489468708 Delta-E= -0.000000081818 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92489468708 IErMin= 6 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 7.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.349D-02 0.302D-02 0.170D+00 0.135D+00 0.244D+00 0.452D+00 Coeff: -0.349D-02 0.302D-02 0.170D+00 0.135D+00 0.244D+00 0.452D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.89D-08 MaxDP=1.40D-05 DE=-8.18D-08 OVMax= 2.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.77D-08 CP: 1.00D+00 9.68D-01 9.83D-01 4.68D-01 5.77D-01 CP: 7.16D-01 E= -2369.92489469369 Delta-E= -0.000000006607 Rises=F Damp=F DIIS: error= 8.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92489469369 IErMin= 7 ErrMin= 8.56D-07 ErrMax= 8.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-10 BMatP= 6.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.730D-03 0.457D-01 0.361D-01 0.961D-01 0.307D+00 Coeff-Com: 0.515D+00 Coeff: -0.115D-02 0.730D-03 0.457D-01 0.361D-01 0.961D-01 0.307D+00 Coeff: 0.515D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.31D-08 MaxDP=2.57D-06 DE=-6.61D-09 OVMax= 8.61D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.68D-01 9.84D-01 4.64D-01 5.89D-01 CP: 7.37D-01 6.65D-01 E= -2369.92489469468 Delta-E= -0.000000000995 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92489469468 IErMin= 8 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 9.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-03 0.250D-03 0.160D-01 0.127D-01 0.412D-01 0.154D+00 Coeff-Com: 0.309D+00 0.467D+00 Coeff: -0.485D-03 0.250D-03 0.160D-01 0.127D-01 0.412D-01 0.154D+00 Coeff: 0.309D+00 0.467D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.56D-09 MaxDP=1.25D-06 DE=-9.95D-10 OVMax= 3.07D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.50D-09 CP: 1.00D+00 9.68D-01 9.84D-01 4.64D-01 5.92D-01 CP: 7.32D-01 6.95D-01 7.46D-01 E= -2369.92489469472 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92489469472 IErMin= 9 ErrMin= 1.19D-07 ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-11 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-03 0.864D-04 0.459D-02 0.371D-02 0.149D-01 0.631D-01 Coeff-Com: 0.140D+00 0.334D+00 0.440D+00 Coeff: -0.172D-03 0.864D-04 0.459D-02 0.371D-02 0.149D-01 0.631D-01 Coeff: 0.140D+00 0.334D+00 0.440D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=9.88D-07 DE=-3.73D-11 OVMax= 1.64D-06 SCF Done: E(RB97D) = -2369.92489469 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0033 KE= 2.362232222266D+03 PE=-1.602116939791D+04 EE= 6.058165295949D+03 Leave Link 502 at Thu Jun 30 18:55:16 2016, MaxMem= 2147483648 cpu: 2562.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 18:55:18 2016, MaxMem= 2147483648 cpu: 14.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 18:55:18 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 18:56:32 2016, MaxMem= 2147483648 cpu: 586.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 7.30882271D-06-7.42739786D-05-4.73263801D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001000550 -0.000066151 -0.000391937 2 15 -0.000996563 0.000068791 -0.000407961 3 6 0.001351046 0.000873734 -0.000352790 4 6 0.000319166 -0.001531403 0.000504722 5 6 -0.002303983 0.000523496 0.000041528 6 1 -0.000077860 -0.000101974 0.000065136 7 6 0.002899410 0.001726449 -0.001581117 8 6 -0.000092101 -0.001657118 0.001486671 9 1 -0.000146223 -0.000055788 0.000048257 10 6 -0.000867397 0.000519070 -0.000160331 11 6 -0.000276061 0.001721095 -0.000765574 12 1 0.000319564 -0.000144226 0.000557673 13 6 0.001136521 -0.000437662 0.000032384 14 1 -0.000166584 0.000259179 -0.000432907 15 6 -0.001063936 -0.001893673 -0.001085266 16 6 -0.000359144 0.001517210 0.001898653 17 6 0.001296820 0.001216712 -0.001572444 18 1 -0.000044059 0.000097332 -0.000012157 19 6 -0.001129687 -0.003463708 -0.000170666 20 6 -0.000018870 0.001760682 0.001741111 21 1 0.000004944 0.000106990 -0.000028747 22 6 0.000972209 0.000052953 -0.000776737 23 6 0.000021366 -0.001251511 -0.001668711 24 1 0.000205697 0.000420491 0.000610103 25 6 -0.002060244 -0.000116034 0.001825831 26 1 -0.000047308 0.000057600 0.000503359 27 6 -0.001347069 -0.000875243 -0.000365394 28 6 -0.000324442 0.001534096 0.000496007 29 6 0.002303441 -0.000523409 0.000067510 30 1 0.000077065 0.000102247 0.000065584 31 6 -0.002881985 -0.001731423 -0.001607666 32 6 0.000076382 0.001661585 0.001482993 33 1 0.000145570 0.000055927 0.000049775 34 6 0.000868832 -0.000519517 -0.000150166 35 6 0.000284831 -0.001723418 -0.000757747 36 1 -0.000325099 0.000146018 0.000553192 37 6 -0.001137117 0.000438358 0.000019108 38 1 0.000168950 -0.000259999 -0.000432664 39 6 0.001072791 0.001889331 -0.001079640 40 6 0.000340321 -0.001511054 0.001906269 41 6 -0.001277618 -0.001222925 -0.001582854 42 1 0.000044454 -0.000096893 -0.000011670 43 6 0.001132384 0.003462488 -0.000169458 44 6 -0.000000120 -0.001754095 0.001746485 45 1 -0.000004708 -0.000107471 -0.000028722 46 6 -0.000963462 -0.000055233 -0.000786472 47 6 -0.000002817 0.001246481 -0.001672946 48 1 -0.000211076 -0.000419639 0.000608485 49 6 0.002038163 0.000121226 0.001850033 50 1 0.000041419 -0.000056580 0.000503772 51 14 0.000014397 -0.000005270 -0.002330625 52 1 0.000020217 0.000024170 -0.000390494 53 1 -0.000338976 -0.000626706 0.000335437 54 1 -0.000434195 -0.000686983 0.000026518 55 1 -0.000394154 0.000037817 0.000356044 56 1 -0.000016793 -0.000025765 -0.000391377 57 1 0.000335398 0.000627184 0.000337524 58 1 0.000673238 0.000332973 -0.000041462 59 1 -0.000215833 0.000472794 -0.000447196 60 1 0.000433809 0.000687054 0.000029745 61 1 0.000389659 -0.000037181 0.000360311 62 1 -0.000104733 -0.000593516 -0.000131857 63 1 0.000885375 -0.000096854 0.000106658 64 1 -0.000672776 -0.000332967 -0.000047801 65 1 0.000220655 -0.000474039 -0.000443429 66 1 0.000106245 0.000593126 -0.000132445 67 1 -0.000886037 0.000097124 0.000096647 68 6 -0.001553768 -0.000753255 0.001075951 69 1 0.000289395 0.000458837 0.000280517 70 1 0.000269138 -0.000510150 -0.000155806 71 1 -0.000232880 0.000018156 -0.000547600 72 6 0.001541153 0.000757251 0.001091314 73 1 -0.000292621 -0.000457942 0.000278683 74 1 -0.000267147 0.000509582 -0.000161270 75 1 0.000239436 -0.000020458 -0.000544494 76 6 0.000622922 0.001936363 0.000372675 77 1 0.000491680 -0.000522162 0.000138844 78 1 -0.000482268 -0.000056269 0.000334444 79 1 -0.000316557 0.000056546 -0.000456992 80 6 -0.000626507 -0.001935199 0.000370693 81 1 0.000478319 0.000057317 0.000339836 82 1 0.000321374 -0.000057799 -0.000453053 83 1 -0.000493531 0.000522823 0.000132158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463708 RMS 0.000925511 Leave Link 716 at Thu Jun 30 18:56:32 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006092269 RMS 0.000790662 Search for a local minimum. Step number 7 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .79066D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 ITU= 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00411 0.00440 0.00447 Eigenvalues --- 0.00451 0.00453 0.00459 0.00460 0.00473 Eigenvalues --- 0.00474 0.00484 0.00484 0.00507 0.00520 Eigenvalues --- 0.00521 0.00972 0.01140 0.01189 0.01236 Eigenvalues --- 0.01248 0.01282 0.01283 0.01315 0.01333 Eigenvalues --- 0.01344 0.01368 0.01373 0.01406 0.01439 Eigenvalues --- 0.01470 0.01483 0.01519 0.01689 0.01792 Eigenvalues --- 0.01827 0.01917 0.01936 0.01958 0.01967 Eigenvalues --- 0.02026 0.02030 0.02037 0.02037 0.02040 Eigenvalues --- 0.02040 0.02048 0.02055 0.02055 0.02060 Eigenvalues --- 0.02064 0.02082 0.02308 0.06436 0.06886 Eigenvalues --- 0.06896 0.06905 0.06990 0.07028 0.07029 Eigenvalues --- 0.07029 0.07033 0.07038 0.07054 0.07105 Eigenvalues --- 0.07106 0.07122 0.07129 0.07136 0.07136 Eigenvalues --- 0.07144 0.07153 0.07154 0.07214 0.07215 Eigenvalues --- 0.07233 0.07235 0.07250 0.09415 0.09748 Eigenvalues --- 0.11887 0.13088 0.13766 0.14605 0.15034 Eigenvalues --- 0.15989 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16026 0.16058 0.16410 0.19285 0.19839 Eigenvalues --- 0.20995 0.21141 0.21324 0.22561 0.22701 Eigenvalues --- 0.23415 0.23425 0.23431 0.23465 0.23470 Eigenvalues --- 0.23475 0.23479 0.24738 0.24747 0.24827 Eigenvalues --- 0.24912 0.24913 0.24928 0.24932 0.24932 Eigenvalues --- 0.24956 0.24968 0.24988 0.24988 0.24995 Eigenvalues --- 0.24996 0.24997 0.24999 0.25000 0.25000 Eigenvalues --- 0.26467 0.27873 0.29910 0.29924 0.30002 Eigenvalues --- 0.30027 0.30058 0.30121 0.30167 0.30238 Eigenvalues --- 0.30274 0.30455 0.30507 0.32625 0.33172 Eigenvalues --- 0.33173 0.33183 0.33187 0.33236 0.33276 Eigenvalues --- 0.33297 0.33327 0.33369 0.33374 0.33389 Eigenvalues --- 0.33391 0.33411 0.33416 0.33419 0.33423 Eigenvalues --- 0.33425 0.33429 0.33431 0.33432 0.33454 Eigenvalues --- 0.33461 0.33465 0.33484 0.33485 0.33494 Eigenvalues --- 0.33495 0.33500 0.33505 0.33507 0.33523 Eigenvalues --- 0.33572 0.33674 0.33932 0.33941 0.34480 Eigenvalues --- 0.34483 0.34488 0.34509 0.34552 0.34562 Eigenvalues --- 0.34579 0.34611 0.35781 0.37804 0.38262 Eigenvalues --- 0.39009 0.39398 0.39700 0.39718 0.40238 Eigenvalues --- 0.40729 0.42051 0.42109 0.42408 0.42866 Eigenvalues --- 0.43699 0.43728 0.44052 0.44204 0.44611 Eigenvalues --- 0.44750 0.45057 0.45061 0.45166 0.45166 Eigenvalues --- 0.45601 0.45833 0.48884 RFO step: Lambda=-5.87181396D-03 EMin= 2.29999351D-03 Quartic linear search produced a step of 0.01003. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.180 Iteration 1 RMS(Cart)= 0.05395898 RMS(Int)= 0.00022249 Iteration 2 RMS(Cart)= 0.00100641 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000404 ITry= 1 IFail=0 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50879 -0.00057 0.00002 0.00102 0.00104 3.50983 R2 3.55025 -0.00173 0.00000 -0.00213 -0.00213 3.54812 R3 4.41796 -0.00046 0.00001 0.00001 0.00003 4.41799 R4 3.50879 -0.00056 0.00002 0.00103 0.00104 3.50983 R5 3.55026 -0.00174 0.00000 -0.00214 -0.00214 3.54813 R6 4.41798 -0.00047 0.00001 -0.00000 0.00001 4.41799 R7 2.68791 -0.00110 -0.00001 -0.00248 -0.00250 2.68541 R8 2.68169 -0.00127 -0.00002 -0.00311 -0.00313 2.67855 R9 2.64792 -0.00055 -0.00002 -0.00251 -0.00253 2.64539 R10 2.86722 -0.00109 -0.00003 -0.00445 -0.00448 2.86274 R11 2.06122 -0.00003 -0.00001 -0.00111 -0.00112 2.06011 R12 2.64056 0.00003 -0.00002 -0.00226 -0.00228 2.63828 R13 2.64061 0.00003 -0.00002 -0.00227 -0.00229 2.63832 R14 2.86513 -0.00160 -0.00003 -0.00479 -0.00482 2.86031 R15 2.06146 -0.00005 -0.00001 -0.00112 -0.00113 2.06033 R16 2.64803 -0.00061 -0.00002 -0.00278 -0.00280 2.64523 R17 2.86642 -0.00047 -0.00002 -0.00317 -0.00319 2.86323 R18 2.07578 -0.00021 -0.00002 -0.00200 -0.00202 2.07376 R19 2.07477 -0.00066 -0.00002 -0.00309 -0.00311 2.07167 R20 2.07843 -0.00051 -0.00002 -0.00262 -0.00264 2.07579 R21 2.07211 -0.00028 -0.00001 -0.00132 -0.00133 2.07079 R22 2.07580 -0.00071 -0.00002 -0.00301 -0.00303 2.07277 R23 2.07821 -0.00006 -0.00001 -0.00184 -0.00185 2.07635 R24 2.70843 -0.00123 -0.00001 -0.00244 -0.00246 2.70598 R25 2.71149 -0.00353 -0.00004 -0.00692 -0.00696 2.70454 R26 2.63451 -0.00002 -0.00001 -0.00170 -0.00172 2.63279 R27 2.86515 -0.00091 -0.00003 -0.00437 -0.00440 2.86075 R28 2.06008 -0.00006 -0.00001 -0.00116 -0.00117 2.05891 R29 2.64914 -0.00013 -0.00002 -0.00190 -0.00191 2.64722 R30 2.63008 0.00059 -0.00002 -0.00158 -0.00160 2.62849 R31 2.85994 -0.00149 -0.00003 -0.00442 -0.00445 2.85549 R32 2.05987 -0.00001 -0.00001 -0.00103 -0.00104 2.05884 R33 2.65871 -0.00111 -0.00002 -0.00336 -0.00338 2.65533 R34 2.86958 -0.00210 -0.00004 -0.00582 -0.00586 2.86372 R35 2.07528 0.00005 -0.00001 -0.00176 -0.00177 2.07351 R36 2.07505 -0.00057 -0.00002 -0.00267 -0.00269 2.07236 R37 2.07694 -0.00055 -0.00002 -0.00257 -0.00259 2.07436 R38 2.06735 -0.00000 -0.00001 -0.00161 -0.00163 2.06572 R39 2.07640 -0.00012 -0.00001 -0.00141 -0.00142 2.07498 R40 2.07392 -0.00061 -0.00002 -0.00300 -0.00302 2.07090 R41 2.68790 -0.00110 -0.00001 -0.00248 -0.00250 2.68540 R42 2.68170 -0.00127 -0.00002 -0.00311 -0.00313 2.67856 R43 2.64793 -0.00055 -0.00002 -0.00251 -0.00253 2.64540 R44 2.86722 -0.00109 -0.00003 -0.00445 -0.00448 2.86274 R45 2.06122 -0.00003 -0.00001 -0.00111 -0.00112 2.06011 R46 2.64055 0.00002 -0.00002 -0.00226 -0.00228 2.63827 R47 2.64062 0.00003 -0.00002 -0.00227 -0.00229 2.63833 R48 2.86513 -0.00160 -0.00003 -0.00479 -0.00482 2.86031 R49 2.06146 -0.00005 -0.00001 -0.00112 -0.00113 2.06033 R50 2.64802 -0.00061 -0.00002 -0.00278 -0.00280 2.64522 R51 2.86641 -0.00048 -0.00002 -0.00317 -0.00319 2.86322 R52 2.07578 -0.00020 -0.00002 -0.00200 -0.00201 2.07376 R53 2.07477 -0.00066 -0.00002 -0.00309 -0.00311 2.07166 R54 2.07843 -0.00051 -0.00002 -0.00262 -0.00264 2.07579 R55 2.07212 -0.00028 -0.00001 -0.00132 -0.00133 2.07079 R56 2.07580 -0.00071 -0.00002 -0.00301 -0.00303 2.07277 R57 2.07821 -0.00006 -0.00001 -0.00184 -0.00185 2.07635 R58 2.70843 -0.00124 -0.00001 -0.00244 -0.00245 2.70598 R59 2.71150 -0.00353 -0.00004 -0.00692 -0.00696 2.70454 R60 2.63451 -0.00002 -0.00001 -0.00171 -0.00172 2.63279 R61 2.86515 -0.00091 -0.00003 -0.00437 -0.00441 2.86074 R62 2.06008 -0.00006 -0.00001 -0.00116 -0.00117 2.05891 R63 2.64913 -0.00013 -0.00002 -0.00190 -0.00191 2.64722 R64 2.63008 0.00059 -0.00002 -0.00158 -0.00160 2.62849 R65 2.85993 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-0.04347 D66 3.06974 0.00057 0.00006 0.01098 0.01105 3.08079 D67 -3.01194 -0.00051 0.00001 -0.00240 -0.00241 -3.01435 D68 0.20223 -0.00085 -0.00001 -0.00735 -0.00736 0.19487 D69 0.05636 -0.00038 -0.00004 -0.00722 -0.00727 0.04909 D70 -3.01266 -0.00072 -0.00006 -0.01217 -0.01222 -3.02488 D71 -3.13905 -0.00014 -0.00001 -0.00192 -0.00193 -3.14098 D72 0.00318 -0.00028 -0.00002 -0.00351 -0.00353 -0.00035 D73 0.02230 -0.00025 -0.00003 -0.00503 -0.00505 0.01724 D74 -3.11866 -0.00039 -0.00004 -0.00662 -0.00665 -3.12531 D75 1.17472 -0.00018 0.00001 -0.00030 -0.00030 1.17442 D76 -3.01358 0.00002 0.00001 -0.00017 -0.00016 -3.01375 D77 -0.90558 0.00012 0.00001 0.00045 0.00045 -0.90513 D78 -1.98699 -0.00010 0.00003 0.00276 0.00279 -1.98420 D79 0.10790 0.00011 0.00002 0.00289 0.00292 0.11082 D80 2.21590 0.00020 0.00003 0.00351 0.00354 2.21944 D81 0.03979 -0.00007 -0.00001 -0.00171 -0.00171 0.03808 D82 -3.07184 -0.00014 -0.00002 -0.00345 -0.00347 -3.07531 D83 -3.10116 -0.00021 -0.00002 -0.00331 -0.00332 -3.10449 D84 0.07039 -0.00028 -0.00003 -0.00505 -0.00507 0.06531 D85 3.10890 0.00014 0.00002 0.00298 0.00300 3.11190 D86 -0.03415 0.00012 0.00001 0.00221 0.00223 -0.03192 D87 -0.06286 0.00021 0.00003 0.00474 0.00477 -0.05809 D88 3.07727 0.00018 0.00003 0.00397 0.00400 3.08128 D89 1.40579 -0.00006 -0.00000 -0.00059 -0.00059 1.40520 D90 -2.79031 -0.00001 -0.00000 -0.00004 -0.00003 -2.79034 D91 -0.67199 0.00003 0.00000 0.00013 0.00014 -0.67186 D92 -1.70495 -0.00010 -0.00002 -0.00224 -0.00226 -1.70721 D93 0.38214 -0.00004 -0.00001 -0.00168 -0.00170 0.38045 D94 2.50046 -0.00001 -0.00001 -0.00151 -0.00153 2.49893 D95 -0.01417 0.00016 0.00001 0.00248 0.00247 -0.01170 D96 3.06073 0.00020 0.00003 0.00646 0.00650 3.06723 D97 3.12597 0.00014 0.00001 0.00171 0.00172 3.12768 D98 -0.08232 0.00018 0.00003 0.00570 0.00574 -0.07658 D99 -0.76600 0.00038 0.00006 0.00839 0.00846 -0.75755 D100 1.31215 0.00011 0.00006 0.00718 0.00724 1.31939 D101 -2.88307 0.00022 0.00006 0.00682 0.00687 -2.87620 D102 2.44634 0.00016 0.00004 0.00381 0.00386 2.45019 D103 -1.75870 -0.00011 0.00004 0.00260 0.00264 -1.75605 D104 0.32927 0.00000 0.00003 0.00224 0.00227 0.33154 D105 -3.08665 0.00015 0.00002 0.00230 0.00231 -3.08433 D106 0.04662 0.00007 -0.00000 -0.00032 -0.00032 0.04630 D107 -0.08233 0.00021 0.00000 0.00261 0.00261 -0.07972 D108 3.05093 0.00012 -0.00002 -0.00001 -0.00003 3.05090 D109 3.07851 0.00001 -0.00001 -0.00087 -0.00088 3.07763 D110 -0.04589 -0.00014 -0.00001 -0.00186 -0.00187 -0.04776 D111 0.07807 -0.00020 0.00000 -0.00176 -0.00176 0.07631 D112 -3.04634 -0.00035 0.00001 -0.00275 -0.00275 -3.04908 D113 -3.13300 -0.00009 -0.00001 -0.00134 -0.00135 -3.13435 D114 0.02702 -0.00012 -0.00001 -0.00191 -0.00191 0.02510 D115 0.01654 -0.00001 0.00001 0.00113 0.00114 0.01768 D116 -3.10663 -0.00004 0.00001 0.00057 0.00058 -3.10605 D117 1.27029 0.00012 0.00003 0.00414 0.00418 1.27447 D118 -2.90674 0.00006 0.00003 0.00320 0.00323 -2.90351 D119 -0.80696 0.00017 0.00003 0.00364 0.00367 -0.80329 D120 -1.87950 0.00003 0.00001 0.00156 0.00158 -1.87792 D121 0.22665 -0.00003 0.00001 0.00062 0.00063 0.22728 D122 2.32644 0.00008 0.00001 0.00106 0.00106 2.32751 D123 0.03301 -0.00005 0.00001 0.00020 0.00020 0.03322 D124 -3.11003 -0.00001 0.00000 0.00036 0.00036 -3.10967 D125 -3.09006 -0.00009 0.00000 -0.00036 -0.00035 -3.09042 D126 0.05008 -0.00004 0.00000 -0.00020 -0.00020 0.04988 D127 3.09107 0.00013 -0.00000 0.00084 0.00084 3.09191 D128 -0.03747 0.00005 0.00000 0.00061 0.00061 -0.03685 D129 -0.04907 0.00009 0.00000 0.00068 0.00069 -0.04839 D130 3.10558 -0.00000 0.00000 0.00045 0.00046 3.10604 D131 1.52399 -0.00002 0.00000 0.00023 0.00023 1.52422 D132 -2.67183 -0.00006 0.00000 -0.00011 -0.00011 -2.67193 D133 -0.56193 0.00004 0.00001 0.00088 0.00089 -0.56105 D134 -1.61910 0.00003 -0.00000 0.00038 0.00038 -1.61872 D135 0.46827 -0.00001 -0.00000 0.00005 0.00004 0.46832 D136 2.57816 0.00009 0.00000 0.00103 0.00104 2.57920 D137 -0.01838 0.00013 -0.00000 0.00030 0.00029 -0.01809 D138 3.10688 0.00026 -0.00001 0.00122 0.00121 3.10810 D139 3.13621 0.00004 -0.00000 0.00006 0.00006 3.13627 D140 -0.02171 0.00017 -0.00001 0.00099 0.00098 -0.02072 D141 0.72660 0.00018 0.00003 0.00560 0.00563 0.73223 D142 2.82737 0.00025 0.00003 0.00623 0.00626 2.83363 D143 -1.36961 0.00034 0.00003 0.00645 0.00649 -1.36312 D144 -2.39810 0.00004 0.00003 0.00465 0.00468 -2.39342 D145 -0.29732 0.00012 0.00004 0.00527 0.00531 -0.29202 D146 1.78888 0.00020 0.00004 0.00550 0.00553 1.79442 D147 3.02454 0.00041 -0.00001 0.00295 0.00292 3.02746 D148 -0.13757 0.00052 0.00001 0.00612 0.00612 -0.13145 D149 -0.05133 0.00046 0.00004 0.00782 0.00787 -0.04347 D150 3.06975 0.00057 0.00006 0.01099 0.01106 3.08081 D151 -3.01194 -0.00051 0.00001 -0.00238 -0.00238 -3.01432 D152 0.20223 -0.00084 -0.00001 -0.00731 -0.00732 0.19491 D153 0.05637 -0.00038 -0.00004 -0.00723 -0.00728 0.04909 D154 -3.01265 -0.00072 -0.00006 -0.01216 -0.01221 -3.02486 D155 -3.13906 -0.00014 -0.00001 -0.00191 -0.00192 -3.14098 D156 0.00317 -0.00028 -0.00002 -0.00350 -0.00352 -0.00035 D157 0.02228 -0.00025 -0.00003 -0.00504 -0.00506 0.01722 D158 -3.11867 -0.00040 -0.00003 -0.00663 -0.00666 -3.12534 D159 1.17469 -0.00018 0.00001 -0.00031 -0.00030 1.17439 D160 -3.01361 0.00002 0.00001 -0.00017 -0.00017 -3.01378 D161 -0.90561 0.00012 0.00001 0.00044 0.00045 -0.90516 D162 -1.98701 -0.00010 0.00003 0.00277 0.00280 -1.98421 D163 0.10788 0.00011 0.00002 0.00290 0.00293 0.11081 D164 2.21588 0.00021 0.00003 0.00352 0.00355 2.21943 D165 0.03980 -0.00007 -0.00001 -0.00171 -0.00172 0.03808 D166 -3.07182 -0.00014 -0.00002 -0.00346 -0.00348 -3.07529 D167 -3.10116 -0.00022 -0.00002 -0.00331 -0.00333 -3.10449 D168 0.07041 -0.00028 -0.00003 -0.00506 -0.00509 0.06533 D169 3.10890 0.00014 0.00002 0.00298 0.00300 3.11190 D170 -0.03414 0.00012 0.00001 0.00221 0.00223 -0.03192 D171 -0.06288 0.00021 0.00003 0.00474 0.00477 -0.05811 D172 3.07726 0.00018 0.00003 0.00397 0.00400 3.08126 D173 -2.79035 -0.00001 0.00000 -0.00003 -0.00002 -2.79038 D174 -0.67203 0.00003 0.00000 0.00014 0.00014 -0.67189 D175 1.40575 -0.00006 -0.00000 -0.00059 -0.00059 1.40516 D176 0.38212 -0.00004 -0.00001 -0.00168 -0.00170 0.38042 D177 2.50044 -0.00001 -0.00001 -0.00152 -0.00153 2.49891 D178 -1.70497 -0.00010 -0.00002 -0.00224 -0.00226 -1.70723 D179 -0.01419 0.00016 0.00001 0.00248 0.00248 -0.01171 D180 3.06071 0.00020 0.00003 0.00646 0.00650 3.06721 D181 3.12596 0.00014 0.00001 0.00172 0.00172 3.12768 D182 -0.08233 0.00018 0.00003 0.00570 0.00574 -0.07659 D183 -0.76602 0.00038 0.00006 0.00839 0.00845 -0.75756 D184 1.31214 0.00011 0.00006 0.00718 0.00724 1.31937 D185 -2.88309 0.00022 0.00006 0.00682 0.00687 -2.87622 D186 2.44632 0.00017 0.00004 0.00382 0.00386 2.45019 D187 -1.75871 -0.00011 0.00004 0.00261 0.00265 -1.75606 D188 0.32925 0.00001 0.00003 0.00224 0.00228 0.33153 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.208558 0.001800 NO RMS Displacement 0.053715 0.001200 NO Predicted change in Energy=-9.896834D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 18:56:35 2016, MaxMem= 2147483648 cpu: 17.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.96D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.728369 0.213976 0.979251 2 15 0 1.728598 -0.213731 0.979341 3 6 0 -3.332596 -0.139953 0.112741 4 6 0 -4.450292 0.705202 0.349122 5 6 0 -5.680232 0.403053 -0.247212 6 1 0 -6.526765 1.064528 -0.062048 7 6 0 -5.860151 -0.724701 -1.050295 8 6 0 -4.772012 -1.583632 -1.215805 9 1 0 -4.899784 -2.495516 -1.799627 10 6 0 -3.520934 -1.323299 -0.644442 11 6 0 -4.377264 1.928392 1.239843 12 1 0 -3.821416 2.747848 0.766785 13 6 0 -2.422991 -2.346520 -0.852364 14 1 0 -1.850185 -2.532165 0.063189 15 6 0 -1.273871 1.986552 0.558863 16 6 0 -0.550242 2.703461 1.565272 17 6 0 -0.053086 3.975261 1.288857 18 1 0 0.495164 4.503181 2.068470 19 6 0 -0.234988 4.592278 0.044437 20 6 0 -0.977345 3.913654 -0.916332 21 1 0 -1.154259 4.388066 -1.881019 22 6 0 -1.510697 2.632458 -0.696125 23 6 0 -0.317994 2.134572 2.948797 24 1 0 0.349360 1.264318 2.913304 25 6 0 -2.380982 2.058972 -1.796218 26 1 0 -2.213616 0.991218 -1.960012 27 6 0 3.332930 0.139759 0.112846 28 6 0 4.450422 -0.705630 0.349317 29 6 0 5.680454 -0.403794 -0.246998 30 1 0 6.526834 -1.065444 -0.061768 31 6 0 5.860651 0.723866 -1.050145 32 6 0 4.772707 1.583034 -1.215747 33 1 0 4.900700 2.494852 -1.799622 34 6 0 3.521555 1.323017 -0.644412 35 6 0 4.377088 -1.928743 1.240117 36 1 0 3.821067 -2.748105 0.767098 37 6 0 2.423844 2.346466 -0.852421 38 1 0 1.851151 2.532393 0.063146 39 6 0 1.273711 -1.986243 0.559085 40 6 0 0.549668 -2.702820 1.565433 41 6 0 0.052207 -3.974513 1.289074 42 1 0 -0.496355 -4.502178 2.068641 43 6 0 0.234187 -4.591734 0.044767 44 6 0 0.976936 -3.913442 -0.915933 45 1 0 1.153912 -4.388028 -1.880523 46 6 0 1.510614 -2.632373 -0.695776 47 6 0 0.317274 -2.133679 2.948830 48 1 0 -0.349812 -1.263229 2.913064 49 6 0 2.381309 -2.059287 -1.795754 50 1 0 2.214293 -0.991506 -1.959733 51 14 0 0.000160 0.000189 -0.580314 52 1 0 3.443246 -2.171506 -1.540067 53 1 0 2.190726 -2.591233 -2.734713 54 1 0 -2.853439 -3.299717 -1.182878 55 1 0 -1.705505 -2.021174 -1.618286 56 1 0 -3.443008 2.170915 -1.540783 57 1 0 -2.190345 2.590843 -2.735208 58 1 0 5.386559 -2.286699 1.473915 59 1 0 3.859665 -1.700729 2.181870 60 1 0 2.854494 3.299506 -1.183125 61 1 0 1.706218 2.021168 -1.618231 62 1 0 -0.140152 -2.890588 3.597275 63 1 0 1.262112 -1.800528 3.397428 64 1 0 -5.386823 2.286133 1.473586 65 1 0 -3.859817 1.700560 2.181627 66 1 0 0.139054 2.891706 3.597247 67 1 0 -1.262836 1.801197 3.397223 68 6 0 -7.189744 -1.006343 -1.716540 69 1 0 -7.253954 -0.500334 -2.691454 70 1 0 -7.324992 -2.080949 -1.891481 71 1 0 -8.024573 -0.645941 -1.102213 72 6 0 7.190313 1.005187 -1.716388 73 1 0 7.254010 0.499966 -2.691744 74 1 0 7.326234 2.079852 -1.890461 75 1 0 8.025011 0.643728 -1.102511 76 6 0 0.390369 5.936117 -0.249372 77 1 0 1.449646 5.812607 -0.519907 78 1 0 -0.113167 6.436057 -1.085375 79 1 0 0.350596 6.592756 0.628981 80 6 0 -0.391510 -5.935421 -0.249012 81 1 0 0.112025 -6.435595 -1.084874 82 1 0 -0.352088 -6.591980 0.629417 83 1 0 -1.450702 -5.811625 -0.519748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1133383 0.0719656 0.0518102 Leave Link 202 at Thu Jun 30 18:56:35 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5242.9037308514 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1914922192 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.7122386322 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 18:56:35 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.84D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.67D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.0949299744 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 19:04:48 2016, MaxMem= 2147483648 cpu: 3922.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 19:04:48 2016, MaxMem= 2147483648 cpu: 4.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999977 0.000034 0.000021 0.006781 Ang= 0.78 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57887528213 Leave Link 401 at Thu Jun 30 19:05:10 2016, MaxMem= 2147483648 cpu: 171.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92053113394 DIIS: error= 1.47D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92053113394 IErMin= 1 ErrMin= 1.47D-03 ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-03 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.72D-05 MaxDP=4.56D-03 OVMax= 1.30D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 8.72D-05 CP: 1.00D+00 E= -2369.92551499572 Delta-E= -0.004983861783 Rises=F Damp=F DIIS: error= 2.43D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92551499572 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-05 BMatP= 3.14D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03 Coeff-Com: 0.374D-01 0.963D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.373D-01 0.963D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.71D-05 MaxDP=7.32D-03 DE=-4.98D-03 OVMax= 1.08D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.66D-05 CP: 1.00D+00 9.31D-01 E= -2369.92481699716 Delta-E= 0.000697998556 Rises=F Damp=F DIIS: error= 6.93D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92551499572 IErMin= 2 ErrMin= 2.43D-04 ErrMax= 6.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-04 BMatP= 9.96D-05 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.353D-03 0.724D+00 0.277D+00 Coeff-En: 0.000D+00 0.806D+00 0.194D+00 Coeff: -0.973D-04 0.783D+00 0.217D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=4.60D-03 DE= 6.98D-04 OVMax= 6.11D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.47D-06 CP: 1.00D+00 9.66D-01 4.48D-01 E= -2369.92560211432 Delta-E= -0.000785117154 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92560211432 IErMin= 4 ErrMin= 1.38D-04 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-05 BMatP= 9.96D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 Coeff-Com: -0.127D-02 0.426D+00 0.630D-01 0.512D+00 Coeff-En: 0.000D+00 0.284D+00 0.000D+00 0.716D+00 Coeff: -0.127D-02 0.426D+00 0.629D-01 0.513D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.45D-06 MaxDP=1.25D-03 DE=-7.85D-04 OVMax= 1.87D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.80D-01 2.86D-01 7.84D-01 E= -2369.92563675702 Delta-E= -0.000034642700 Rises=F Damp=F DIIS: error= 2.91D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92563675702 IErMin= 5 ErrMin= 2.91D-05 ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-07 BMatP= 2.89D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-03 0.186D+00 0.699D-02 0.333D+00 0.475D+00 Coeff: -0.690D-03 0.186D+00 0.699D-02 0.333D+00 0.475D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.71D-04 DE=-3.46D-05 OVMax= 3.24D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92529898799 Delta-E= 0.000337769029 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92529898799 IErMin= 1 ErrMin= 4.88D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=2.71D-04 DE= 3.38D-04 OVMax= 7.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -2369.92530473706 Delta-E= -0.000005749074 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92530473706 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-07 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D+00 0.862D+00 Coeff: 0.138D+00 0.862D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.84D-04 DE=-5.75D-06 OVMax= 7.12D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.35D-06 CP: 1.00D+00 1.02D+00 E= -2369.92530026513 Delta-E= 0.000004471935 Rises=F Damp=F DIIS: error= 7.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92530473706 IErMin= 2 ErrMin= 2.96D-05 ErrMax= 7.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.708D+00 0.294D+00 Coeff: -0.127D-02 0.708D+00 0.294D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.77D-06 MaxDP=1.57D-04 DE= 4.47D-06 OVMax= 5.77D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.17D-07 CP: 1.00D+00 1.02D+00 3.14D-01 E= -2369.92530556841 Delta-E= -0.000005303284 Rises=F Damp=F DIIS: error= 7.24D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92530556841 IErMin= 4 ErrMin= 7.24D-06 ErrMax= 7.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 8.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.677D-02 0.387D+00 0.185D+00 0.434D+00 Coeff: -0.677D-02 0.387D+00 0.185D+00 0.434D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=3.63D-07 MaxDP=6.13D-05 DE=-5.30D-06 OVMax= 1.04D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 1.02D+00 3.43D-01 6.46D-01 E= -2369.92530565943 Delta-E= -0.000000091023 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92530565943 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-09 BMatP= 8.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.341D-02 0.142D+00 0.753D-01 0.280D+00 0.507D+00 Coeff: -0.341D-02 0.142D+00 0.753D-01 0.280D+00 0.507D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.08D-05 DE=-9.10D-08 OVMax= 3.17D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.12D-08 CP: 1.00D+00 1.02D+00 3.50D-01 6.66D-01 6.44D-01 E= -2369.92530566899 Delta-E= -0.000000009554 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92530566899 IErMin= 6 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 9.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.520D-01 0.296D-01 0.136D+00 0.334D+00 0.450D+00 Coeff: -0.161D-02 0.520D-01 0.296D-01 0.136D+00 0.334D+00 0.450D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=4.50D-08 MaxDP=8.78D-06 DE=-9.55D-09 OVMax= 1.26D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.05D-08 CP: 1.00D+00 1.02D+00 3.45D-01 6.68D-01 6.97D-01 CP: 6.54D-01 E= -2369.92530567039 Delta-E= -0.000000001400 Rises=F Damp=F DIIS: error= 5.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92530567039 IErMin= 7 ErrMin= 5.37D-07 ErrMax= 5.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-03 0.204D-01 0.120D-01 0.618D-01 0.174D+00 0.316D+00 Coeff-Com: 0.416D+00 Coeff: -0.736D-03 0.204D-01 0.120D-01 0.618D-01 0.174D+00 0.316D+00 Coeff: 0.416D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=1.45D-06 DE=-1.40D-09 OVMax= 5.79D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.02D+00 3.46D-01 6.71D-01 6.89D-01 CP: 7.00D-01 6.21D-01 E= -2369.92530567069 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92530567069 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.441D-02 0.265D-02 0.169D-01 0.581D-01 0.127D+00 Coeff-Com: 0.291D+00 0.499D+00 Coeff: -0.224D-03 0.441D-02 0.265D-02 0.169D-01 0.581D-01 0.127D+00 Coeff: 0.291D+00 0.499D+00 Gap= 0.071 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=3.45D-07 DE=-3.01D-10 OVMax= 1.66D-06 SCF Done: E(RB97D) = -2369.92530567 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0032 KE= 2.362430218245D+03 PE=-1.604508024839D+04 EE= 6.070012485846D+03 Leave Link 502 at Thu Jun 30 19:11:26 2016, MaxMem= 2147483648 cpu: 2957.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 19:11:28 2016, MaxMem= 2147483648 cpu: 15.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 19:11:29 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 19:12:51 2016, MaxMem= 2147483648 cpu: 655.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.88192945D-05 1.35890031D-05-4.58149086D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.001222257 -0.000690177 -0.000244249 2 15 -0.001213626 0.000684072 -0.000248262 3 6 0.000384674 -0.000222623 0.000292958 4 6 -0.000013136 -0.000935662 0.000376276 5 6 -0.000198898 -0.000036511 0.000143184 6 1 0.000445779 -0.000260263 0.000141138 7 6 0.001701408 0.000854667 -0.000952870 8 6 -0.000252423 0.000082371 0.000294113 9 1 -0.000220315 0.000369410 -0.000253618 10 6 -0.001021990 0.000341571 -0.000069467 11 6 -0.000784273 0.000919760 -0.000444440 12 1 -0.000275968 -0.000717081 -0.000238753 13 6 0.000596467 -0.000172973 0.000120852 14 1 -0.000292379 0.000183170 0.000180627 15 6 -0.000741284 -0.000257331 -0.000189289 16 6 -0.000283753 0.001186399 0.001465442 17 6 0.000388352 -0.000011433 -0.000241010 18 1 -0.000231323 -0.000239507 0.000382191 19 6 -0.000627943 -0.001784240 -0.000121949 20 6 0.000535206 0.000466259 -0.000161800 21 1 0.000120746 -0.000056754 -0.000501252 22 6 0.001076084 0.000183458 -0.000671435 23 6 0.000395132 -0.000610155 -0.000908155 24 1 -0.000064511 0.000384052 0.000196807 25 6 -0.000727770 -0.000337687 0.000868887 26 1 0.000044776 0.000335885 -0.000020850 27 6 -0.000385154 0.000221363 0.000290684 28 6 0.000008108 0.000934558 0.000377266 29 6 0.000197875 0.000036319 0.000145128 30 1 -0.000447180 0.000261056 0.000135644 31 6 -0.001691673 -0.000856379 -0.000969232 32 6 0.000250290 -0.000081274 0.000296297 33 1 0.000223034 -0.000370277 -0.000250039 34 6 0.001020544 -0.000339949 -0.000054544 35 6 0.000788234 -0.000922184 -0.000432532 36 1 0.000277461 0.000716541 -0.000237079 37 6 -0.000592978 0.000169945 0.000111816 38 1 0.000299440 -0.000184608 0.000191696 39 6 0.000746436 0.000253917 -0.000187929 40 6 0.000264824 -0.001179393 0.001478317 41 6 -0.000393587 0.000010802 -0.000241055 42 1 0.000227721 0.000240163 0.000383583 43 6 0.000625867 0.001783989 -0.000120869 44 6 -0.000535062 -0.000465113 -0.000163939 45 1 -0.000114930 0.000055188 -0.000502590 46 6 -0.001068712 -0.000186011 -0.000681595 47 6 -0.000389292 0.000609520 -0.000911534 48 1 0.000058583 -0.000380025 0.000202100 49 6 0.000725186 0.000341013 0.000873309 50 1 -0.000042989 -0.000335017 -0.000019168 51 14 -0.000008918 0.000005794 0.000191637 52 1 -0.000427071 -0.000080135 -0.000150845 53 1 -0.000111922 0.000030658 -0.000515741 54 1 -0.000186915 0.000279124 -0.000242141 55 1 -0.000414368 -0.000226565 -0.000251166 56 1 0.000430086 0.000080993 -0.000144025 57 1 0.000117296 -0.000031546 -0.000514378 58 1 -0.000316938 0.000269351 0.000184415 59 1 0.000358567 0.000190324 0.000281342 60 1 0.000188986 -0.000280028 -0.000239058 61 1 0.000417935 0.000225889 -0.000248218 62 1 -0.000046306 0.000116713 0.000361284 63 1 -0.000164298 -0.000547973 0.000236838 64 1 0.000314890 -0.000268846 0.000188772 65 1 -0.000361307 -0.000189412 0.000278167 66 1 0.000042027 -0.000115298 0.000362238 67 1 0.000160104 0.000548385 0.000237406 68 6 -0.001057235 -0.000549995 0.000703014 69 1 0.000184554 -0.000054483 -0.000332202 70 1 -0.000026554 0.000341881 -0.000139665 71 1 0.000364599 -0.000058300 0.000102936 72 6 0.001049220 0.000552157 0.000713235 73 1 -0.000180647 0.000053372 -0.000334434 74 1 0.000027947 -0.000342407 -0.000138356 75 1 -0.000365461 0.000058673 0.000098765 76 6 0.000409737 0.001323602 0.000269079 77 1 -0.000322952 -0.000298793 -0.000034788 78 1 0.000127990 -0.000137535 -0.000308970 79 1 0.000018397 -0.000274322 0.000275650 80 6 -0.000413356 -0.001324057 0.000268763 81 1 -0.000124679 0.000136459 -0.000310785 82 1 -0.000021032 0.000275092 0.000274551 83 1 0.000324291 0.000298410 -0.000032130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001784240 RMS 0.000516744 Leave Link 716 at Thu Jun 30 19:12:51 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976539 RMS 0.000544602 Search for a local minimum. Step number 8 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54460D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 8 DE= -4.11D-04 DEPred=-9.90D-04 R= 4.15D-01 Trust test= 4.15D-01 RLast= 9.52D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00230 0.00230 0.00433 0.00440 0.00446 Eigenvalues --- 0.00451 0.00459 0.00459 0.00468 0.00474 Eigenvalues --- 0.00474 0.00484 0.00484 0.00507 0.00520 Eigenvalues --- 0.00521 0.01122 0.01190 0.01214 0.01236 Eigenvalues --- 0.01275 0.01282 0.01284 0.01312 0.01344 Eigenvalues --- 0.01352 0.01367 0.01371 0.01415 0.01436 Eigenvalues --- 0.01472 0.01482 0.01688 0.01708 0.01800 Eigenvalues --- 0.01826 0.01909 0.01936 0.01965 0.01967 Eigenvalues --- 0.02029 0.02030 0.02037 0.02037 0.02040 Eigenvalues --- 0.02040 0.02054 0.02055 0.02058 0.02060 Eigenvalues --- 0.02079 0.02082 0.05049 0.06840 0.06880 Eigenvalues --- 0.06888 0.06891 0.06988 0.06994 0.07013 Eigenvalues --- 0.07013 0.07016 0.07019 0.07067 0.07085 Eigenvalues --- 0.07098 0.07102 0.07109 0.07112 0.07112 Eigenvalues --- 0.07119 0.07133 0.07134 0.07192 0.07192 Eigenvalues --- 0.07203 0.07203 0.08351 0.09342 0.10683 Eigenvalues --- 0.11904 0.13293 0.13766 0.14372 0.15169 Eigenvalues --- 0.15985 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16041 0.16057 0.16415 0.19876 0.20074 Eigenvalues --- 0.21141 0.21287 0.22195 0.22561 0.22749 Eigenvalues --- 0.23417 0.23423 0.23449 0.23470 0.23475 Eigenvalues --- 0.23477 0.23502 0.24701 0.24740 0.24887 Eigenvalues --- 0.24910 0.24914 0.24924 0.24936 0.24943 Eigenvalues --- 0.24968 0.24969 0.24989 0.24989 0.24997 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25551 Eigenvalues --- 0.26683 0.29433 0.29898 0.29924 0.30002 Eigenvalues --- 0.30058 0.30081 0.30167 0.30238 0.30249 Eigenvalues --- 0.30396 0.30459 0.30507 0.33168 0.33173 Eigenvalues --- 0.33183 0.33184 0.33242 0.33276 0.33299 Eigenvalues --- 0.33327 0.33334 0.33374 0.33374 0.33389 Eigenvalues --- 0.33400 0.33416 0.33418 0.33423 0.33425 Eigenvalues --- 0.33429 0.33431 0.33432 0.33449 0.33459 Eigenvalues --- 0.33465 0.33480 0.33484 0.33493 0.33495 Eigenvalues --- 0.33500 0.33505 0.33508 0.33523 0.33534 Eigenvalues --- 0.33674 0.33931 0.33932 0.34115 0.34480 Eigenvalues --- 0.34483 0.34488 0.34519 0.34552 0.34566 Eigenvalues --- 0.34579 0.34942 0.36767 0.38211 0.38260 Eigenvalues --- 0.39007 0.39366 0.39702 0.39780 0.40226 Eigenvalues --- 0.41560 0.42102 0.42176 0.42863 0.43230 Eigenvalues --- 0.43731 0.43881 0.44207 0.44608 0.44750 Eigenvalues --- 0.45046 0.45060 0.45133 0.45166 0.45180 Eigenvalues --- 0.45833 0.47104 0.58165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.65508730D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 4.11D-04 SmlDif= 1.00D-05 RMS Error= 0.1637554095D-02 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.81404 0.18596 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.10220943 RMS(Int)= 0.00143254 Iteration 2 RMS(Cart)= 0.00338990 RMS(Int)= 0.00002452 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00002449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002449 ITry= 1 IFail=0 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50983 -0.00094 -0.00015 -0.00341 -0.00355 3.50628 R2 3.54812 -0.00033 0.00030 -0.00504 -0.00474 3.54338 R3 4.41799 0.00054 -0.00000 -0.00075 -0.00075 4.41723 R4 3.50983 -0.00096 -0.00015 -0.00344 -0.00359 3.50624 R5 3.54813 -0.00033 0.00030 -0.00503 -0.00472 3.54340 R6 4.41799 0.00056 -0.00000 -0.00069 -0.00069 4.41731 R7 2.68541 -0.00092 0.00035 -0.00368 -0.00333 2.68208 R8 2.67855 0.00051 0.00044 -0.00202 -0.00158 2.67697 R9 2.64539 0.00050 0.00036 -0.00105 -0.00070 2.64469 R10 2.86274 -0.00017 0.00063 -0.00372 -0.00309 2.85965 R11 2.06011 0.00052 0.00016 0.00030 0.00045 2.06056 R12 2.63828 0.00120 0.00032 0.00057 0.00090 2.63918 R13 2.63832 0.00146 0.00032 0.00095 0.00127 2.63959 R14 2.86031 -0.00071 0.00068 -0.00546 -0.00478 2.85553 R15 2.06033 0.00048 0.00016 0.00018 0.00034 2.06067 R16 2.64523 0.00071 0.00039 -0.00091 -0.00052 2.64471 R17 2.86323 0.00032 0.00045 -0.00099 -0.00054 2.86268 R18 2.07376 0.00079 0.00028 0.00020 0.00048 2.07425 R19 2.07167 0.00035 0.00044 -0.00158 -0.00114 2.07052 R20 2.07579 0.00042 0.00037 -0.00109 -0.00071 2.07508 R21 2.07079 0.00031 0.00019 0.00004 0.00023 2.07102 R22 2.07277 0.00032 0.00043 -0.00162 -0.00119 2.07158 R23 2.07635 0.00050 0.00026 -0.00014 0.00012 2.07647 R24 2.70598 -0.00018 0.00035 -0.00266 -0.00229 2.70369 R25 2.70454 0.00055 0.00098 -0.00625 -0.00526 2.69928 R26 2.63279 0.00079 0.00024 0.00021 0.00045 2.63324 R27 2.86075 -0.00018 0.00062 -0.00363 -0.00300 2.85774 R28 2.05891 0.00050 0.00016 0.00021 0.00037 2.05928 R29 2.64722 0.00095 0.00027 0.00056 0.00082 2.64804 R30 2.62849 0.00130 0.00022 0.00142 0.00162 2.63011 R31 2.85549 -0.00066 0.00063 -0.00497 -0.00435 2.85114 R32 2.05884 0.00050 0.00015 0.00031 0.00046 2.05929 R33 2.65533 0.00028 0.00048 -0.00219 -0.00171 2.65362 R34 2.86372 -0.00017 0.00083 -0.00521 -0.00438 2.85934 R35 2.07351 0.00026 0.00025 -0.00050 -0.00025 2.07326 R36 2.07236 0.00030 0.00038 -0.00136 -0.00098 2.07137 R37 2.07436 0.00052 0.00036 -0.00089 -0.00052 2.07383 R38 2.06572 0.00028 0.00023 -0.00028 -0.00005 2.06567 R39 2.07498 0.00039 0.00020 -0.00002 0.00018 2.07516 R40 2.07090 0.00046 0.00043 -0.00134 -0.00091 2.06998 R41 2.68540 -0.00092 0.00035 -0.00368 -0.00333 2.68207 R42 2.67856 0.00051 0.00044 -0.00202 -0.00158 2.67698 R43 2.64540 0.00050 0.00036 -0.00105 -0.00069 2.64470 R44 2.86274 -0.00016 0.00063 -0.00372 -0.00309 2.85965 R45 2.06011 0.00052 0.00016 0.00030 0.00045 2.06056 R46 2.63827 0.00120 0.00032 0.00057 0.00090 2.63917 R47 2.63833 0.00146 0.00032 0.00095 0.00127 2.63960 R48 2.86031 -0.00071 0.00068 -0.00546 -0.00478 2.85553 R49 2.06033 0.00048 0.00016 0.00018 0.00034 2.06067 R50 2.64522 0.00071 0.00040 -0.00092 -0.00052 2.64470 R51 2.86322 0.00034 0.00045 -0.00096 -0.00051 2.86271 R52 2.07376 0.00079 0.00028 0.00020 0.00048 2.07425 R53 2.07166 0.00035 0.00044 -0.00158 -0.00114 2.07052 R54 2.07579 0.00042 0.00037 -0.00109 -0.00071 2.07508 R55 2.07079 0.00032 0.00019 0.00006 0.00025 2.07104 R56 2.07277 0.00032 0.00043 -0.00162 -0.00119 2.07158 R57 2.07635 0.00050 0.00026 -0.00014 0.00012 2.07647 R58 2.70598 -0.00016 0.00035 -0.00264 -0.00227 2.70370 R59 2.70454 0.00055 0.00098 -0.00625 -0.00526 2.69929 R60 2.63279 0.00079 0.00024 0.00021 0.00045 2.63324 R61 2.86074 -0.00018 0.00062 -0.00362 -0.00300 2.85774 R62 2.05891 0.00050 0.00016 0.00020 0.00037 2.05928 R63 2.64722 0.00095 0.00027 0.00056 0.00081 2.64804 R64 2.62849 0.00130 0.00022 0.00141 0.00162 2.63011 R65 2.85549 -0.00066 0.00063 -0.00498 -0.00435 2.85114 R66 2.05884 0.00050 0.00015 0.00031 0.00046 2.05929 R67 2.65533 0.00028 0.00048 -0.00219 -0.00171 2.65362 R68 2.86372 -0.00017 0.00083 -0.00522 -0.00439 2.85933 R69 2.07351 0.00025 0.00025 -0.00051 -0.00026 2.07325 R70 2.07236 0.00030 0.00038 -0.00136 -0.00098 2.07137 R71 2.07436 0.00052 0.00036 -0.00088 -0.00052 2.07384 R72 2.06572 0.00028 0.00023 -0.00028 -0.00005 2.06567 R73 2.07498 0.00039 0.00020 -0.00003 0.00017 2.07516 R74 2.07089 0.00046 0.00043 -0.00134 -0.00091 2.06998 R75 2.07923 0.00035 0.00030 -0.00081 -0.00051 2.07872 R76 2.07326 0.00036 0.00037 -0.00119 -0.00082 2.07243 R77 2.07373 0.00036 0.00036 -0.00112 -0.00076 2.07297 R78 2.07924 0.00035 0.00030 -0.00081 -0.00051 2.07872 R79 2.07326 0.00036 0.00037 -0.00119 -0.00082 2.07244 R80 2.07373 0.00036 0.00036 -0.00112 -0.00076 2.07296 R81 2.07914 0.00038 0.00031 -0.00084 -0.00053 2.07861 R82 2.07215 0.00035 0.00036 -0.00117 -0.00081 2.07134 R83 2.07376 0.00038 0.00035 -0.00102 -0.00068 2.07308 R84 2.07215 0.00035 0.00036 -0.00117 -0.00081 2.07134 R85 2.07376 0.00038 0.00035 -0.00102 -0.00068 2.07308 R86 2.07914 0.00038 0.00031 -0.00084 -0.00053 2.07861 A1 1.85931 -0.00157 -0.00106 0.00235 0.00130 1.86061 A2 1.88594 -0.00080 0.00002 -0.00457 -0.00456 1.88139 A3 1.32637 0.00226 0.00059 0.00314 0.00374 1.33011 A4 1.85930 -0.00157 -0.00106 0.00243 0.00138 1.86069 A5 1.88595 -0.00085 0.00002 -0.00478 -0.00476 1.88119 A6 1.32631 0.00231 0.00059 0.00332 0.00392 1.33023 A7 2.08106 -0.00243 -0.00049 -0.00231 -0.00280 2.07826 A8 2.12125 0.00131 0.00049 -0.00077 -0.00029 2.12097 A9 2.07244 0.00113 -0.00001 0.00409 0.00406 2.07650 A10 2.08497 0.00001 0.00032 -0.00252 -0.00222 2.08275 A11 2.14136 -0.00186 -0.00046 -0.00230 -0.00276 2.13860 A12 2.05681 0.00184 0.00015 0.00486 0.00501 2.06182 A13 2.07024 0.00001 0.00046 -0.00282 -0.00236 2.06788 A14 2.13249 -0.00025 -0.00076 0.00364 0.00287 2.13536 A15 2.08032 0.00024 0.00030 -0.00077 -0.00047 2.07986 A16 2.05411 -0.00019 0.00090 -0.00485 -0.00395 2.05015 A17 2.11379 0.00008 -0.00045 0.00235 0.00191 2.11570 A18 2.11528 0.00011 -0.00045 0.00250 0.00205 2.11733 A19 2.07910 0.00009 0.00021 -0.00067 -0.00046 2.07864 A20 2.13386 0.00012 -0.00056 0.00358 0.00301 2.13687 A21 2.07015 -0.00021 0.00035 -0.00289 -0.00253 2.06762 A22 2.08526 -0.00081 0.00009 -0.00300 -0.00292 2.08234 A23 2.14221 0.00042 0.00008 -0.00026 -0.00018 2.14202 A24 2.05561 0.00039 -0.00016 0.00328 0.00312 2.05873 A25 1.95401 -0.00006 -0.00062 0.00281 0.00218 1.95619 A26 1.92246 0.00046 -0.00007 0.00300 0.00293 1.92538 A27 1.93836 0.00003 -0.00032 0.00181 0.00149 1.93985 A28 1.89092 -0.00016 0.00047 -0.00312 -0.00265 1.88827 A29 1.86071 -0.00021 0.00044 -0.00436 -0.00392 1.85679 A30 1.89514 -0.00009 0.00015 -0.00055 -0.00040 1.89473 A31 1.95902 0.00022 -0.00017 0.00238 0.00220 1.96122 A32 1.92181 0.00024 -0.00021 0.00259 0.00237 1.92418 A33 1.94860 0.00009 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2.06383 A52 2.07843 -0.00024 -0.00004 -0.00072 -0.00072 2.07772 A53 2.16615 -0.00022 0.00099 -0.00914 -0.00817 2.15798 A54 2.03675 0.00046 -0.00099 0.01005 0.00904 2.04579 A55 1.94099 0.00024 -0.00052 0.00372 0.00319 1.94418 A56 1.92292 0.00028 -0.00004 0.00214 0.00209 1.92501 A57 1.93416 0.00007 -0.00045 0.00253 0.00207 1.93624 A58 1.88938 -0.00008 0.00028 -0.00102 -0.00075 1.88864 A59 1.87114 -0.00040 0.00059 -0.00627 -0.00568 1.86546 A60 1.90377 -0.00014 0.00019 -0.00146 -0.00127 1.90250 A61 1.97197 0.00007 0.00015 -0.00172 -0.00157 1.97039 A62 1.92623 0.00019 -0.00029 0.00189 0.00161 1.92784 A63 1.91605 0.00032 -0.00042 0.00482 0.00440 1.92046 A64 1.85722 -0.00018 0.00021 -0.00232 -0.00211 1.85512 A65 1.89552 -0.00015 -0.00002 0.00024 0.00022 1.89574 A66 1.89452 -0.00028 0.00040 -0.00327 -0.00288 1.89165 A67 2.08107 -0.00241 -0.00049 -0.00227 -0.00276 2.07830 A68 2.12124 0.00129 0.00048 -0.00083 -0.00035 2.12089 A69 2.07245 0.00114 -0.00001 0.00409 0.00407 2.07651 A70 2.08497 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0.00587 0.00536 -0.79793 D120 -1.87792 -0.00002 -0.00022 0.00758 0.00736 -1.87057 D121 0.22728 0.00005 -0.00009 0.00755 0.00746 0.23474 D122 2.32751 0.00026 -0.00015 0.01001 0.00987 2.33737 D123 0.03322 -0.00003 -0.00003 -0.00265 -0.00267 0.03055 D124 -3.10967 0.00001 -0.00005 0.00032 0.00027 -3.10940 D125 -3.09042 -0.00014 0.00005 -0.00597 -0.00591 -3.09633 D126 0.04988 -0.00009 0.00003 -0.00300 -0.00297 0.04691 D127 3.09191 0.00009 -0.00012 0.00529 0.00516 3.09707 D128 -0.03685 0.00008 -0.00009 0.00309 0.00300 -0.03385 D129 -0.04839 0.00005 -0.00010 0.00232 0.00222 -0.04617 D130 3.10604 0.00004 -0.00006 0.00012 0.00005 3.10609 D131 1.52422 -0.00002 -0.00003 0.00034 0.00030 1.52452 D132 -2.67193 -0.00004 0.00002 -0.00016 -0.00015 -2.67208 D133 -0.56105 0.00002 -0.00012 0.00123 0.00110 -0.55994 D134 -1.61872 0.00003 -0.00005 0.00341 0.00335 -1.61536 D135 0.46832 0.00001 -0.00001 0.00291 0.00290 0.47122 D136 2.57920 0.00006 -0.00015 0.00430 0.00415 2.58335 D137 -0.01809 0.00007 -0.00004 0.00446 0.00441 -0.01368 D138 3.10810 0.00005 -0.00017 0.00588 0.00570 3.11380 D139 3.13627 0.00006 -0.00001 0.00226 0.00225 3.13852 D140 -0.02072 0.00004 -0.00014 0.00368 0.00354 -0.01719 D141 0.73223 0.00008 -0.00079 0.02519 0.02440 0.75663 D142 2.83363 0.00013 -0.00088 0.02639 0.02551 2.85914 D143 -1.36312 0.00010 -0.00091 0.02649 0.02558 -1.33754 D144 -2.39342 0.00011 -0.00066 0.02375 0.02308 -2.37033 D145 -0.29202 0.00016 -0.00075 0.02495 0.02420 -0.26782 D146 1.79442 0.00013 -0.00078 0.02505 0.02426 1.81868 D147 3.02746 0.00050 -0.00041 0.02598 0.02568 3.05314 D148 -0.13145 0.00023 -0.00086 0.01993 0.01918 -0.11226 D149 -0.04347 -0.00023 -0.00111 -0.00277 -0.00392 -0.04739 D150 3.08081 -0.00050 -0.00156 -0.00882 -0.01042 3.07039 D151 -3.01432 -0.00049 0.00034 -0.02751 -0.02711 -3.04143 D152 0.19491 -0.00050 0.00103 -0.03157 -0.03048 0.16443 D153 0.04909 0.00026 0.00103 0.00488 0.00593 0.05502 D154 -3.02486 0.00024 0.00172 0.00082 0.00256 -3.02230 D155 -3.14098 -0.00002 0.00027 -0.00217 -0.00189 3.14032 D156 -0.00035 0.00006 0.00050 -0.00139 -0.00086 -0.00122 D157 0.01722 0.00025 0.00071 0.00362 0.00434 0.02157 D158 -3.12534 0.00034 0.00094 0.00440 0.00537 -3.11997 D159 1.17439 0.00002 0.00004 0.01003 0.01008 1.18447 D160 -3.01378 0.00026 0.00002 0.01258 0.01262 -3.00116 D161 -0.90516 0.00031 -0.00006 0.01381 0.01376 -0.89140 D162 -1.98421 -0.00026 -0.00039 0.00401 0.00359 -1.98062 D163 0.11081 -0.00002 -0.00041 0.00656 0.00613 0.11694 D164 2.21943 0.00003 -0.00050 0.00779 0.00727 2.22670 D165 0.03808 0.00006 0.00024 0.00311 0.00334 0.04142 D166 -3.07529 -0.00011 0.00049 -0.00797 -0.00749 -3.08278 D167 -3.10449 0.00014 0.00047 0.00389 0.00436 -3.10012 D168 0.06533 -0.00003 0.00072 -0.00719 -0.00646 0.05887 D169 3.11190 -0.00008 -0.00042 -0.00287 -0.00327 3.10863 D170 -0.03192 -0.00003 -0.00031 -0.00090 -0.00122 -0.03314 D171 -0.05811 0.00009 -0.00067 0.00830 0.00763 -0.05048 D172 3.08126 0.00014 -0.00056 0.01026 0.00967 3.09094 D173 -2.79038 0.00005 0.00000 0.00002 0.00003 -2.79035 D174 -0.67189 0.00007 -0.00002 0.00028 0.00026 -0.67163 D175 1.40516 0.00003 0.00008 -0.00074 -0.00065 1.40451 D176 0.38042 -0.00012 0.00024 -0.01134 -0.01111 0.36931 D177 2.49891 -0.00010 0.00022 -0.01109 -0.01088 2.48802 D178 -1.70723 -0.00015 0.00032 -0.01211 -0.01180 -1.71903 D179 -0.01171 -0.00011 -0.00035 -0.00291 -0.00324 -0.01494 D180 3.06721 -0.00012 -0.00092 0.00015 -0.00072 3.06649 D181 3.12768 -0.00005 -0.00024 -0.00096 -0.00120 3.12648 D182 -0.07659 -0.00006 -0.00081 0.00210 0.00131 -0.07528 D183 -0.75756 0.00013 -0.00119 0.02549 0.02431 -0.73326 D184 1.31937 0.00008 -0.00102 0.02273 0.02171 1.34109 D185 -2.87622 0.00005 -0.00097 0.02291 0.02195 -2.85427 D186 2.45019 0.00014 -0.00054 0.02188 0.02133 2.47152 D187 -1.75606 0.00009 -0.00037 0.01912 0.01873 -1.73732 D188 0.33153 0.00006 -0.00032 0.01930 0.01897 0.35051 Item Value Threshold Converged? Maximum Force 0.003977 0.000450 NO RMS Force 0.000545 0.000300 NO Maximum Displacement 0.413985 0.001800 NO RMS Displacement 0.103053 0.001200 NO Predicted change in Energy=-5.386278D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 19:12:54 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.21D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732970 0.173252 0.973583 2 15 0 1.721322 -0.187326 0.969534 3 6 0 -3.329821 -0.203488 0.107094 4 6 0 -4.431399 0.674921 0.278341 5 6 0 -5.659757 0.357411 -0.312386 6 1 0 -6.495313 1.044633 -0.176196 7 6 0 -5.853548 -0.811725 -1.051327 8 6 0 -4.775233 -1.693301 -1.156881 9 1 0 -4.909612 -2.633793 -1.692154 10 6 0 -3.525260 -1.421651 -0.589049 11 6 0 -4.337173 1.950259 1.087406 12 1 0 -3.764159 2.728074 0.566366 13 6 0 -2.437287 -2.465715 -0.734180 14 1 0 -1.888631 -2.629063 0.200363 15 6 0 -1.307013 1.952423 0.562454 16 6 0 -0.639615 2.693961 1.587971 17 6 0 -0.194722 3.987432 1.322048 18 1 0 0.310526 4.537543 2.115522 19 6 0 -0.374443 4.600978 0.075111 20 6 0 -1.067640 3.891523 -0.901231 21 1 0 -1.247422 4.359430 -1.868834 22 6 0 -1.549286 2.588998 -0.693091 23 6 0 -0.420313 2.135149 2.975970 24 1 0 0.289288 1.298505 2.963035 25 6 0 -2.372592 1.970282 -1.801614 26 1 0 -2.167095 0.905688 -1.940521 27 6 0 3.311446 0.213298 0.101429 28 6 0 4.424399 -0.651842 0.266514 29 6 0 5.647406 -0.316169 -0.325284 30 1 0 6.491875 -0.993355 -0.193883 31 6 0 5.824846 0.858615 -1.059351 32 6 0 4.735257 1.726959 -1.158715 33 1 0 4.856623 2.671484 -1.689981 34 6 0 3.490018 1.436977 -0.589562 35 6 0 4.348020 -1.931848 1.070072 36 1 0 3.783854 -2.714562 0.546719 37 6 0 2.388648 2.467888 -0.727639 38 1 0 1.840028 2.620133 0.208810 39 6 0 1.316921 -1.969971 0.551694 40 6 0 0.671897 -2.727697 1.579707 41 6 0 0.243575 -4.026075 1.310525 42 1 0 -0.244653 -4.588567 2.105972 43 6 0 0.418855 -4.629237 0.057904 44 6 0 1.090718 -3.903525 -0.921395 45 1 0 1.266930 -4.362776 -1.893791 46 6 0 1.555112 -2.595223 -0.710310 47 6 0 0.459740 -2.180882 2.973582 48 1 0 -0.262372 -1.354916 2.973845 49 6 0 2.356909 -1.957464 -1.823792 50 1 0 2.133976 -0.895259 -1.953816 51 14 0 -0.008456 -0.014428 -0.593174 52 1 0 3.431781 -2.022533 -1.608624 53 1 0 2.162099 -2.474042 -2.769874 54 1 0 -2.870086 -3.424131 -1.043782 55 1 0 -1.695018 -2.177134 -1.491257 56 1 0 -3.443971 2.050099 -1.574323 57 1 0 -2.180287 2.489778 -2.746610 58 1 0 5.354563 -2.313835 1.273677 59 1 0 3.835862 -1.768493 2.027566 60 1 0 2.808657 3.433057 -1.033855 61 1 0 1.648401 2.173368 -1.484409 62 1 0 0.081105 -2.967123 3.636869 63 1 0 1.396467 -1.785417 3.386493 64 1 0 -5.338377 2.344075 1.294767 65 1 0 -3.825220 1.776155 2.043114 66 1 0 -0.022623 2.911389 3.639884 67 1 0 -1.358246 1.751075 3.396818 68 6 0 -7.179083 -1.109515 -1.712871 69 1 0 -7.227902 -0.661452 -2.716306 70 1 0 -7.331782 -2.189475 -1.827272 71 1 0 -8.014045 -0.700166 -1.130967 72 6 0 7.145109 1.176138 -1.722259 73 1 0 7.197071 0.734104 -2.728208 74 1 0 7.284327 2.258486 -1.831195 75 1 0 7.986354 0.773931 -1.144445 76 6 0 0.187334 5.974185 -0.198862 77 1 0 1.258295 5.910805 -0.441600 78 1 0 -0.318594 6.451138 -1.046212 79 1 0 0.091505 6.625122 0.678959 80 6 0 -0.125298 -6.009019 -0.218585 81 1 0 0.378425 -6.473139 -1.074334 82 1 0 -0.010187 -6.663797 0.654047 83 1 0 -1.199671 -5.960231 -0.449322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121005 0.0724989 0.0516732 Leave Link 202 at Thu Jun 30 19:12:54 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5243.9013909857 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1923055253 Hartrees. Nuclear repulsion after empirical dispersion term = 5243.7090854603 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 19:12:55 2016, MaxMem= 2147483648 cpu: 4.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.77D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.99D-07 NDBF= 5165 NBFD= 5165 NRank= 5122 NBFDU= 5122 S*AI*S= 14.0944993889 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1134 1135 1135 1135 1135 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 19:20:23 2016, MaxMem= 2147483648 cpu: 3575.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 19:20:24 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 -0.001544 -0.000932 -0.011207 Ang= -1.30 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.58018108812 Leave Link 401 at Thu Jun 30 19:20:46 2016, MaxMem= 2147483648 cpu: 173.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.89212954581 DIIS: error= 4.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.89212954581 IErMin= 1 ErrMin= 4.21D-03 ErrMax= 4.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 1.80D-02 IDIUse=3 WtCom= 9.58D-01 WtEn= 4.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.430 Goal= None Shift= 0.000 GapD= 0.430 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.85D-04 MaxDP=6.47D-03 OVMax= 3.61D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.85D-04 CP: 9.99D-01 E= -2369.92468984565 Delta-E= -0.032560299835 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92468984565 IErMin= 2 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-04 BMatP= 1.80D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.721D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.719D-02 0.993D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.64D-05 MaxDP=2.72D-03 DE=-3.26D-02 OVMax= 9.91D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.63D-05 CP: 9.99D-01 9.88D-01 E= -2369.92385812549 Delta-E= 0.000831720158 Rises=F Damp=F DIIS: error= 9.21D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92468984565 IErMin= 2 ErrMin= 2.99D-04 ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-04 BMatP= 1.62D-04 IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01 Coeff-Com: -0.225D-02 0.708D+00 0.295D+00 Coeff-En: 0.000D+00 0.793D+00 0.207D+00 Coeff: -0.557D-03 0.772D+00 0.229D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.68D-03 DE= 8.32D-04 OVMax= 6.21D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 7.44D-06 CP: 9.99D-01 9.99D-01 4.80D-01 E= -2369.92484084132 Delta-E= -0.000982715835 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92484084132 IErMin= 4 ErrMin= 9.43D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-05 BMatP= 1.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.365D+00 0.569D-01 0.579D+00 Coeff: -0.147D-02 0.365D+00 0.569D-01 0.579D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=4.30D-04 DE=-9.83D-04 OVMax= 1.35D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.92424415076 Delta-E= 0.000596690562 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92424415076 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 8.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.58D-06 MaxDP=4.30D-04 DE= 5.97D-04 OVMax= 1.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.84D-05 CP: 1.00D+00 E= -2369.92423901403 Delta-E= 0.000005136727 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92424415076 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.91D-06 IDIUse=3 WtCom= 4.79D-01 WtEn= 5.21D-01 Coeff-Com: 0.566D+00 0.434D+00 Coeff-En: 0.623D+00 0.377D+00 Coeff: 0.596D+00 0.404D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=2.95D-04 DE= 5.14D-06 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.90D-06 CP: 1.00D+00 9.87D-01 E= -2369.92424940809 Delta-E= -0.000010394057 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92424940809 IErMin= 1 ErrMin= 4.04D-05 ErrMax= 6.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-06 BMatP= 8.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.793D-01 0.339D+00 0.582D+00 Coeff: 0.793D-01 0.339D+00 0.582D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.77D-04 DE=-1.04D-05 OVMax= 7.22D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 9.97D-01 5.81D-01 E= -2369.92425272460 Delta-E= -0.000003316507 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92425272460 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 3.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02 0.207D+00 0.439D+00 0.358D+00 Coeff: -0.399D-02 0.207D+00 0.439D+00 0.358D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=1.59D-04 DE=-3.32D-06 OVMax= 3.22D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.11D-07 CP: 1.00D+00 1.00D+00 6.73D-01 4.08D-01 E= -2369.92425409046 Delta-E= -0.000001365858 Rises=F Damp=F DIIS: error= 3.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92425409046 IErMin= 5 ErrMin= 3.67D-06 ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.546D-02 0.116D+00 0.250D+00 0.226D+00 0.414D+00 Coeff: -0.546D-02 0.116D+00 0.250D+00 0.226D+00 0.414D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=1.62D-05 DE=-1.37D-06 OVMax= 6.19D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 1.00D+00 1.00D+00 6.68D-01 4.35D-01 7.30D-01 E= -2369.92425411930 Delta-E= -0.000000028844 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92425411930 IErMin= 6 ErrMin= 1.83D-06 ErrMax= 1.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-09 BMatP= 3.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.506D-01 0.110D+00 0.107D+00 0.316D+00 0.419D+00 Coeff: -0.309D-02 0.506D-01 0.110D+00 0.107D+00 0.316D+00 0.419D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.40D-08 MaxDP=9.72D-06 DE=-2.88D-08 OVMax= 2.84D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.19D-08 CP: 1.00D+00 1.00D+00 6.67D-01 4.37D-01 7.39D-01 CP: 5.56D-01 E= -2369.92425412713 Delta-E= -0.000000007828 Rises=F Damp=F DIIS: error= 6.12D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92425412713 IErMin= 7 ErrMin= 6.12D-07 ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 7.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.148D-01 0.326D-01 0.346D-01 0.150D+00 0.299D+00 Coeff-Com: 0.470D+00 Coeff: -0.111D-02 0.148D-01 0.326D-01 0.346D-01 0.150D+00 0.299D+00 Coeff: 0.470D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.65D-08 MaxDP=5.06D-06 DE=-7.83D-09 OVMax= 9.40D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.00D+00 6.67D-01 4.32D-01 7.44D-01 CP: 6.32D-01 6.49D-01 E= -2369.92425412819 Delta-E= -0.000000001060 Rises=F Damp=F DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92425412819 IErMin= 8 ErrMin= 1.83D-07 ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.507D-02 0.114D-01 0.128D-01 0.642D-01 0.145D+00 Coeff-Com: 0.296D+00 0.467D+00 Coeff: -0.492D-03 0.507D-02 0.114D-01 0.128D-01 0.642D-01 0.145D+00 Coeff: 0.296D+00 0.467D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.15D-06 DE=-1.06D-09 OVMax= 4.03D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.21D-09 CP: 1.00D+00 1.00D+00 6.68D-01 4.34D-01 7.44D-01 CP: 6.25D-01 7.12D-01 6.39D-01 E= -2369.92425412844 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92425412844 IErMin= 9 ErrMin= 7.07D-08 ErrMax= 7.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.127D-02 0.295D-02 0.375D-02 0.217D-01 0.544D-01 Coeff-Com: 0.134D+00 0.309D+00 0.473D+00 Coeff: -0.161D-03 0.127D-02 0.295D-02 0.375D-02 0.217D-01 0.544D-01 Coeff: 0.134D+00 0.309D+00 0.473D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=7.51D-07 DE=-2.46D-10 OVMax= 1.41D-06 SCF Done: E(RB97D) = -2369.92425413 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0031 KE= 2.362515809664D+03 PE=-1.604712292753D+04 EE= 6.070973778275D+03 Leave Link 502 at Thu Jun 30 19:27:08 2016, MaxMem= 2147483648 cpu: 2995.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 19:27:10 2016, MaxMem= 2147483648 cpu: 15.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 19:27:10 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 19:28:24 2016, MaxMem= 2147483648 cpu: 591.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.15364823D-03-4.63943396D-03-4.42807614D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001215363 0.001262508 0.000633144 2 15 0.000907778 -0.000988802 0.000106606 3 6 -0.000241215 -0.001884556 0.000895538 4 6 0.000544149 0.000175927 0.000449514 5 6 0.001267602 -0.000392494 0.000059256 6 1 0.000434976 -0.000169501 0.000023114 7 6 -0.000268477 -0.000307651 0.000050392 8 6 -0.000164256 0.000972430 -0.000303051 9 1 -0.000104117 0.000398761 -0.000213869 10 6 -0.000729301 0.000366864 0.000176793 11 6 0.000952584 0.000488008 0.000530162 12 1 0.001111521 0.000264009 0.000371859 13 6 -0.000166962 -0.000590877 0.000029988 14 1 -0.000429388 -0.000104624 0.000648642 15 6 -0.001079659 0.001229988 0.001086152 16 6 -0.000220302 0.000221354 -0.000053458 17 6 -0.000237745 -0.000352143 0.000674868 18 1 -0.000174432 -0.000319479 0.000332517 19 6 0.000364543 0.000441123 -0.000024692 20 6 0.000449400 -0.000643491 -0.001163262 21 1 0.000104847 -0.000070599 -0.000436317 22 6 -0.000611340 0.000285413 -0.001243294 23 6 -0.000153790 -0.000122357 -0.000388594 24 1 -0.000556342 0.000513675 -0.000466353 25 6 0.000561426 -0.001155886 -0.000896026 26 1 0.000534276 -0.000011541 -0.000649921 27 6 0.000138482 0.001971470 0.000771716 28 6 -0.000471931 -0.000035550 0.000226815 29 6 -0.001290921 0.000402915 0.000036399 30 1 -0.000450203 0.000170092 0.000024691 31 6 0.000293547 0.000255751 0.000048383 32 6 0.000115437 -0.000947537 -0.000254002 33 1 0.000118947 -0.000400377 -0.000209929 34 6 0.000810117 -0.000451974 0.000058108 35 6 -0.000926082 -0.000465445 0.000431636 36 1 -0.001023332 -0.000249064 0.000270314 37 6 -0.000082386 0.000788448 0.000105289 38 1 0.000003950 0.000155919 0.000300871 39 6 0.000964475 -0.001171019 0.001254511 40 6 0.000488684 -0.000238949 -0.000304937 41 6 0.000600173 0.000311099 0.000546119 42 1 0.000136199 0.000353578 0.000341081 43 6 -0.000272599 -0.000463260 -0.000036414 44 6 -0.000396712 0.000594253 -0.001265196 45 1 -0.000116855 0.000068913 -0.000440044 46 6 0.000544203 -0.000191481 -0.001184529 47 6 0.000293454 0.000066294 -0.000462235 48 1 0.000821158 -0.000676702 -0.000553753 49 6 -0.000981137 0.001091069 -0.000726987 50 1 -0.000562948 -0.000041945 -0.000679609 51 14 0.000393467 -0.000365856 0.002258998 52 1 -0.000215864 0.000440246 -0.000463829 53 1 0.000295823 0.000437225 -0.000723700 54 1 0.000108412 0.000591914 -0.000342737 55 1 -0.000494319 -0.000678778 -0.000072015 56 1 0.000085268 -0.000498130 -0.000656919 57 1 -0.000283578 -0.000470519 -0.000730543 58 1 -0.000861392 -0.000182678 0.000240627 59 1 -0.000012835 0.000104340 0.000541322 60 1 -0.000076644 -0.000593427 -0.000334816 61 1 0.000569227 0.000662809 -0.000015317 62 1 0.000019391 0.000528928 0.000390663 63 1 -0.000434842 -0.000481308 0.000168942 64 1 0.000864401 0.000174339 0.000249904 65 1 0.000005366 -0.000095642 0.000524753 66 1 -0.000016072 -0.000542910 0.000391529 67 1 0.000478482 0.000465429 0.000171938 68 6 -0.000212758 -0.000111854 0.000177477 69 1 0.000029150 -0.000266154 -0.000569943 70 1 -0.000134303 0.000658280 -0.000025539 71 1 0.000516772 -0.000083563 0.000378278 72 6 0.000210006 0.000118739 0.000184964 73 1 -0.000031398 0.000260545 -0.000575859 74 1 0.000140846 -0.000654631 -0.000022471 75 1 -0.000523719 0.000078191 0.000372157 76 6 -0.000033563 0.000246177 0.000009219 77 1 -0.000585887 -0.000074144 -0.000088795 78 1 0.000353065 -0.000106755 -0.000484820 79 1 0.000250574 -0.000276874 0.000546097 80 6 0.000039252 -0.000176576 -0.000011005 81 1 -0.000348080 0.000107167 -0.000485233 82 1 -0.000272198 0.000278603 0.000547195 83 1 0.000543814 0.000104312 -0.000078525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002258998 RMS 0.000561689 Leave Link 716 at Thu Jun 30 19:28:25 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009597917 RMS 0.001687401 Search for a local minimum. Step number 9 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16874D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 DE= 1.05D-03 DEPred=-5.39D-04 R=-1.95D+00 Trust test=-1.95D+00 RLast= 2.70D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.76034. Iteration 1 RMS(Cart)= 0.07774269 RMS(Int)= 0.00082802 Iteration 2 RMS(Cart)= 0.00199631 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 ITry= 1 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50628 0.00051 0.00270 0.00000 0.00270 3.50898 R2 3.54338 0.00206 0.00360 0.00000 0.00360 3.54698 R3 4.41723 0.00030 0.00057 0.00000 0.00057 4.41780 R4 3.50624 0.00102 0.00273 0.00000 0.00273 3.50897 R5 3.54340 0.00176 0.00359 0.00000 0.00359 3.54699 R6 4.41731 -0.00046 0.00052 0.00000 0.00052 4.41783 R7 2.68208 0.00447 0.00253 0.00000 0.00253 2.68461 R8 2.67697 0.00018 0.00120 0.00000 0.00120 2.67817 R9 2.64469 0.00135 0.00053 0.00000 0.00053 2.64522 R10 2.85965 0.00079 0.00235 0.00000 0.00235 2.86200 R11 2.06056 0.00047 -0.00034 0.00000 -0.00034 2.06022 R12 2.63918 0.00080 -0.00068 0.00000 -0.00068 2.63849 R13 2.63959 0.00045 -0.00097 0.00000 -0.00097 2.63862 R14 2.85553 0.00026 0.00364 0.00000 0.00364 2.85917 R15 2.06067 0.00046 -0.00026 0.00000 -0.00026 2.06041 R16 2.64471 0.00019 0.00039 0.00000 0.00039 2.64511 R17 2.86268 0.00050 0.00041 0.00000 0.00041 2.86310 R18 2.07425 -0.00071 -0.00037 0.00000 -0.00037 2.07388 R19 2.07052 0.00088 0.00087 0.00000 0.00087 2.07139 R20 2.07508 0.00045 0.00054 0.00000 0.00054 2.07562 R21 2.07102 0.00078 -0.00018 0.00000 -0.00018 2.07084 R22 2.07158 0.00067 0.00091 0.00000 0.00091 2.07249 R23 2.07647 0.00064 -0.00009 0.00000 -0.00009 2.07638 R24 2.70369 0.00029 0.00174 0.00000 0.00174 2.70542 R25 2.69928 0.00615 0.00400 0.00000 0.00399 2.70327 R26 2.63324 0.00015 -0.00034 0.00000 -0.00034 2.63290 R27 2.85774 -0.00011 0.00228 0.00000 0.00228 2.86003 R28 2.05928 0.00049 -0.00028 0.00000 -0.00028 2.05900 R29 2.64804 0.00018 -0.00062 0.00000 -0.00062 2.64742 R30 2.63011 0.00025 -0.00124 0.00000 -0.00123 2.62888 R31 2.85114 0.00021 0.00331 0.00000 0.00331 2.85445 R32 2.05929 0.00044 -0.00035 0.00000 -0.00035 2.05895 R33 2.65362 0.00104 0.00130 0.00000 0.00130 2.65492 R34 2.85934 0.00131 0.00333 0.00000 0.00333 2.86267 R35 2.07326 0.00075 0.00019 0.00000 0.00019 2.07345 R36 2.07137 0.00067 0.00075 0.00000 0.00075 2.07212 R37 2.07383 0.00068 0.00040 0.00000 0.00040 2.07423 R38 2.06567 -0.00018 0.00004 0.00000 0.00004 2.06571 R39 2.07516 -0.00017 -0.00014 0.00000 -0.00014 2.07503 R40 2.06998 0.00087 0.00069 0.00000 0.00069 2.07068 R41 2.68207 0.00440 0.00253 0.00000 0.00253 2.68460 R42 2.67698 0.00023 0.00120 0.00000 0.00120 2.67818 R43 2.64470 0.00135 0.00053 0.00000 0.00053 2.64523 R44 2.85965 0.00073 0.00235 0.00000 0.00235 2.86200 R45 2.06056 0.00048 -0.00034 0.00000 -0.00034 2.06021 R46 2.63917 0.00075 -0.00068 0.00000 -0.00068 2.63849 R47 2.63960 0.00037 -0.00097 0.00000 -0.00097 2.63863 R48 2.85553 0.00027 0.00364 0.00000 0.00364 2.85917 R49 2.06067 0.00046 -0.00026 0.00000 -0.00026 2.06041 R50 2.64470 0.00022 0.00040 0.00000 0.00040 2.64510 R51 2.86271 -0.00007 0.00039 0.00000 0.00039 2.86310 R52 2.07425 -0.00062 -0.00037 0.00000 -0.00037 2.07388 R53 2.07052 0.00088 0.00087 0.00000 0.00087 2.07139 R54 2.07508 0.00047 0.00054 0.00000 0.00054 2.07562 R55 2.07104 0.00026 -0.00019 0.00000 -0.00019 2.07085 R56 2.07158 0.00067 0.00091 0.00000 0.00091 2.07249 R57 2.07647 0.00064 -0.00009 0.00000 -0.00009 2.07638 R58 2.70370 -0.00009 0.00173 0.00000 0.00173 2.70543 R59 2.69929 0.00587 0.00400 0.00000 0.00399 2.70328 R60 2.63324 0.00026 -0.00034 0.00000 -0.00034 2.63290 R61 2.85774 -0.00008 0.00228 0.00000 0.00228 2.86003 R62 2.05928 0.00051 -0.00028 0.00000 -0.00028 2.05900 R63 2.64804 0.00036 -0.00062 0.00000 -0.00062 2.64742 R64 2.63011 0.00038 -0.00123 0.00000 -0.00123 2.62888 R65 2.85114 0.00031 0.00331 0.00000 0.00331 2.85444 R66 2.05929 0.00045 -0.00035 0.00000 -0.00035 2.05895 R67 2.65362 0.00100 0.00130 0.00000 0.00130 2.65492 R68 2.85933 0.00138 0.00334 0.00000 0.00334 2.86267 R69 2.07325 0.00105 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D127 3.09707 -0.00012 -0.00392 0.00000 -0.00392 3.09314 D128 -0.03385 -0.00025 -0.00228 0.00000 -0.00228 -0.03613 D129 -0.04617 0.00007 -0.00169 0.00000 -0.00169 -0.04786 D130 3.10609 -0.00005 -0.00004 0.00000 -0.00004 3.10605 D131 1.52452 0.00012 -0.00023 0.00000 -0.00023 1.52429 D132 -2.67208 0.00012 0.00011 0.00000 0.00011 -2.67197 D133 -0.55994 0.00010 -0.00084 0.00000 -0.00084 -0.56078 D134 -1.61536 -0.00008 -0.00255 0.00000 -0.00255 -1.61791 D135 0.47122 -0.00009 -0.00221 0.00000 -0.00221 0.46901 D136 2.58335 -0.00010 -0.00316 0.00000 -0.00316 2.58020 D137 -0.01368 -0.00007 -0.00335 0.00000 -0.00335 -0.01703 D138 3.11380 0.00029 -0.00434 0.00000 -0.00433 3.10946 D139 3.13852 -0.00020 -0.00171 0.00000 -0.00171 3.13681 D140 -0.01719 0.00016 -0.00269 0.00000 -0.00269 -0.01988 D141 0.75663 0.00026 -0.01855 0.00000 -0.01855 0.73808 D142 2.85914 0.00035 -0.01940 0.00000 -0.01940 2.83974 D143 -1.33754 0.00067 -0.01945 0.00000 -0.01945 -1.35699 D144 -2.37033 -0.00014 -0.01755 0.00000 -0.01755 -2.38788 D145 -0.26782 -0.00006 -0.01840 0.00000 -0.01840 -0.28622 D146 1.81868 0.00026 -0.01845 0.00000 -0.01845 1.80023 D147 3.05314 -0.00038 -0.01953 0.00000 -0.01955 3.03359 D148 -0.11226 0.00012 -0.01458 0.00000 -0.01460 -0.12687 D149 -0.04739 0.00043 0.00298 0.00000 0.00299 -0.04440 D150 3.07039 0.00092 0.00792 0.00000 0.00793 3.07832 D151 -3.04143 0.00087 0.02061 0.00000 0.02060 -3.02083 D152 0.16443 0.00136 0.02317 0.00000 0.02316 0.18759 D153 0.05502 -0.00038 -0.00451 0.00000 -0.00451 0.05051 D154 -3.02230 0.00012 -0.00195 0.00000 -0.00195 -3.02425 D155 3.14032 0.00000 0.00143 0.00000 0.00143 -3.14143 D156 -0.00122 -0.00015 0.00066 0.00000 0.00065 -0.00056 D157 0.02157 -0.00045 -0.00330 0.00000 -0.00330 0.01826 D158 -3.11997 -0.00059 -0.00408 0.00000 -0.00408 -3.12406 D159 1.18447 -0.00039 -0.00767 0.00000 -0.00767 1.17680 D160 -3.00116 -0.00033 -0.00960 0.00000 -0.00960 -3.01076 D161 -0.89140 -0.00010 -0.01046 0.00000 -0.01047 -0.90186 D162 -1.98062 0.00011 -0.00273 0.00000 -0.00273 -1.98335 D163 0.11694 0.00018 -0.00466 0.00000 -0.00466 0.11228 D164 2.22670 0.00040 -0.00553 0.00000 -0.00553 2.22117 D165 0.04142 -0.00013 -0.00254 0.00000 -0.00253 0.03888 D166 -3.08278 -0.00003 0.00569 0.00000 0.00569 -3.07709 D167 -3.10012 -0.00028 -0.00332 0.00000 -0.00332 -3.10344 D168 0.05887 -0.00018 0.00491 0.00000 0.00491 0.06378 D169 3.10863 0.00015 0.00249 0.00000 0.00248 3.11111 D170 -0.03314 0.00024 0.00093 0.00000 0.00093 -0.03221 D171 -0.05048 0.00004 -0.00580 0.00000 -0.00580 -0.05628 D172 3.09094 0.00014 -0.00736 0.00000 -0.00735 3.08359 D173 -2.79035 -0.00006 -0.00003 0.00000 -0.00003 -2.79037 D174 -0.67163 -0.00011 -0.00020 0.00000 -0.00020 -0.67183 D175 1.40451 -0.00009 0.00050 0.00000 0.00050 1.40500 D176 0.36931 0.00004 0.00845 0.00000 0.00845 0.37776 D177 2.48802 -0.00001 0.00827 0.00000 0.00828 2.49630 D178 -1.71903 0.00001 0.00897 0.00000 0.00897 -1.71006 D179 -0.01494 0.00000 0.00246 0.00000 0.00246 -0.01249 D180 3.06649 -0.00005 0.00055 0.00000 0.00054 3.06703 D181 3.12648 0.00010 0.00091 0.00000 0.00092 3.12739 D182 -0.07528 0.00004 -0.00100 0.00000 -0.00100 -0.07628 D183 -0.73326 -0.00017 -0.01848 0.00000 -0.01848 -0.75174 D184 1.34109 0.00049 -0.01651 0.00000 -0.01651 1.32458 D185 -2.85427 -0.00005 -0.01669 0.00000 -0.01669 -2.87096 D186 2.47152 0.00018 -0.01622 0.00000 -0.01621 2.45530 D187 -1.73732 0.00084 -0.01424 0.00000 -0.01424 -1.75157 D188 0.35051 0.00030 -0.01443 0.00000 -0.01443 0.33608 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.314813 0.001800 NO RMS Displacement 0.078354 0.001200 NO Predicted change in Energy=-1.807480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 19:28:27 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.46D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.729510 0.204485 0.977772 2 15 0 1.726876 -0.207624 0.976868 3 6 0 -3.332051 -0.154674 0.111258 4 6 0 -4.445885 0.698983 0.332283 5 6 0 -5.675497 0.393275 -0.262707 6 1 0 -6.519395 1.061308 -0.089080 7 6 0 -5.858817 -0.744735 -1.050608 8 6 0 -4.773066 -1.609546 -1.201927 9 1 0 -4.902494 -2.528514 -1.774244 10 6 0 -3.522197 -1.346634 -0.631446 11 6 0 -4.367734 1.935207 1.203698 12 1 0 -3.807694 2.744936 0.718839 13 6 0 -2.426709 -2.375288 -0.824476 14 1 0 -1.859633 -2.555812 0.095691 15 6 0 -1.281591 1.978633 0.559643 16 6 0 -0.571227 2.701544 1.570782 17 6 0 -0.086305 3.978695 1.297029 18 1 0 0.451824 4.512019 2.080073 19 6 0 -0.267584 4.594919 0.052007 20 6 0 -0.998395 3.908850 -0.912617 21 1 0 -1.175944 4.381780 -1.877980 22 6 0 -1.519648 2.622405 -0.695446 23 6 0 -0.342126 2.135077 2.955409 24 1 0 0.335451 1.272597 2.925205 25 6 0 -2.378971 2.038051 -1.797671 26 1 0 -2.202539 0.970878 -1.955593 27 6 0 3.327989 0.156983 0.110000 28 6 0 4.444349 -0.693723 0.329612 29 6 0 5.672819 -0.383864 -0.265601 30 1 0 6.518700 -1.049669 -0.093074 31 6 0 5.852534 0.755510 -1.052352 32 6 0 4.764250 1.617390 -1.202246 33 1 0 4.890798 2.537346 -1.773618 34 6 0 3.514398 1.350294 -0.631492 35 6 0 4.370120 -1.931095 1.199740 36 1 0 3.812185 -2.741907 0.714265 37 6 0 2.415894 2.376037 -0.822877 38 1 0 1.848820 2.554029 0.097788 39 6 0 1.283800 -1.982618 0.557151 40 6 0 0.578320 -2.709408 1.568932 41 6 0 0.097056 -3.987789 1.294465 42 1 0 -0.437365 -4.524081 2.078022 43 6 0 0.277400 -4.601566 0.048099 44 6 0 1.003570 -3.911623 -0.917266 45 1 0 1.180378 -4.382536 -1.883750 46 6 0 1.521023 -2.623753 -0.699449 47 6 0 0.350718 -2.145786 2.954965 48 1 0 -0.329819 -1.285542 2.927720 49 6 0 2.375712 -2.034896 -1.802879 50 1 0 2.195303 -0.968096 -1.958815 51 14 0 -0.001934 -0.003246 -0.583523 52 1 0 3.441055 -2.136113 -1.556858 53 1 0 2.184259 -2.563071 -2.743653 54 1 0 -2.857900 -3.329701 -1.149976 55 1 0 -1.703215 -2.058891 -1.588514 56 1 0 -3.443372 2.142497 -1.548934 57 1 0 -2.188001 2.566953 -2.738134 58 1 0 5.378854 -2.295084 1.426622 59 1 0 3.853832 -1.718520 2.145613 60 1 0 2.844198 3.331992 -1.147660 61 1 0 1.692866 2.058362 -1.586826 62 1 0 -0.088169 -2.910164 3.607237 63 1 0 1.294197 -1.797841 3.394952 64 1 0 -5.375322 2.301838 1.431414 65 1 0 -3.851640 1.720147 2.149115 66 1 0 0.100922 2.896996 3.607745 67 1 0 -1.285685 1.789636 3.397189 68 6 0 -7.187492 -1.030106 -1.715717 69 1 0 -7.247962 -0.537805 -2.697789 70 1 0 -7.327004 -2.106324 -1.876148 71 1 0 -8.022369 -0.657692 -1.108838 72 6 0 7.180074 1.045412 -1.717768 73 1 0 7.241079 0.555214 -2.700859 74 1 0 7.316869 2.122281 -1.876170 75 1 0 8.016251 0.673831 -1.112176 76 6 0 0.342909 5.946026 -0.236860 77 1 0 1.405348 5.836734 -0.500760 78 1 0 -0.161244 6.440551 -1.075572 79 1 0 0.289749 6.601546 0.641512 80 6 0 -0.329251 -5.954287 -0.241299 81 1 0 0.174510 -6.445865 -1.081976 82 1 0 -0.271747 -6.610932 0.635960 83 1 0 -1.392692 -5.848173 -0.502446 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1130277 0.0720970 0.0517750 Leave Link 202 at Thu Jun 30 19:28:27 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5243.0445131669 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1917251077 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.8527880592 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 19:28:28 2016, MaxMem= 2147483648 cpu: 5.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.82D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.63D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.0949369780 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 19:35:49 2016, MaxMem= 2147483648 cpu: 3516.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 19:35:50 2016, MaxMem= 2147483648 cpu: 5.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000381 -0.000218 -0.002607 Ang= -0.30 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999962 0.001163 0.000714 0.008600 Ang= 1.00 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.40D-01 Max alpha theta= 2.734 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 19:35:58 2016, MaxMem= 2147483648 cpu: 60.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92580228997 DIIS: error= 4.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92580228997 IErMin= 1 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 7.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 68.968 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=1.91D-03 OVMax= 6.90D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -2369.92581037075 Delta-E= -0.000008080786 Rises=F Damp=F DIIS: error= 7.45D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92581037075 IErMin= 2 ErrMin= 7.45D-06 ErrMax= 7.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-07 BMatP= 7.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D-01 0.977D+00 Coeff: 0.234D-01 0.977D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.07D-04 DE=-8.08D-06 OVMax= 3.04D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92540058596 Delta-E= 0.000409784794 Rises=F Damp=F DIIS: error= 4.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92540058596 IErMin= 1 ErrMin= 4.65D-05 ErrMax= 4.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=3.07D-04 DE= 4.10D-04 OVMax= 9.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2369.92540320296 Delta-E= -0.000002617005 Rises=F Damp=F DIIS: error= 5.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92540320296 IErMin= 1 ErrMin= 4.65D-05 ErrMax= 5.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D+00 0.598D+00 Coeff: 0.402D+00 0.598D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.71D-06 MaxDP=2.34D-04 DE=-2.62D-06 OVMax= 1.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 9.96D-01 E= -2369.92539962481 Delta-E= 0.000003578158 Rises=F Damp=F DIIS: error= 7.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92540320296 IErMin= 1 ErrMin= 4.65D-05 ErrMax= 7.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-06 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-01 0.563D+00 0.426D+00 Coeff: 0.109D-01 0.563D+00 0.426D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=1.91D-04 DE= 3.58D-06 OVMax= 8.87D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.66D-07 CP: 1.00D+00 1.01D+00 4.35D-01 E= -2369.92540770723 Delta-E= -0.000008082427 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92540770723 IErMin= 4 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 4.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-02 0.365D+00 0.294D+00 0.349D+00 Coeff: -0.781D-02 0.365D+00 0.294D+00 0.349D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=1.12D-04 DE=-8.08D-06 OVMax= 1.60D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 1.01D+00 4.54D-01 5.01D-01 E= -2369.92540801395 Delta-E= -0.000000306713 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92540801395 IErMin= 5 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.159D+00 0.131D+00 0.206D+00 0.508D+00 Coeff: -0.458D-02 0.159D+00 0.131D+00 0.206D+00 0.508D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=1.40D-05 DE=-3.07D-07 OVMax= 4.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 1.01D+00 4.51D-01 5.44D-01 7.74D-01 E= -2369.92540802018 Delta-E= -0.000000006238 Rises=F Damp=F DIIS: error= 2.75D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92540802018 IErMin= 6 ErrMin= 2.75D-06 ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.185D-02 0.520D-01 0.442D-01 0.935D-01 0.415D+00 0.397D+00 Coeff: -0.185D-02 0.520D-01 0.442D-01 0.935D-01 0.415D+00 0.397D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=6.73D-06 DE=-6.24D-09 OVMax= 2.39D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.19D-08 CP: 1.00D+00 1.01D+00 4.53D-01 5.44D-01 7.78D-01 CP: 4.83D-01 E= -2369.92540802629 Delta-E= -0.000000006109 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92540802629 IErMin= 7 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-10 BMatP= 5.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.933D-03 0.211D-01 0.183D-01 0.439D-01 0.229D+00 0.270D+00 Coeff-Com: 0.419D+00 Coeff: -0.933D-03 0.211D-01 0.183D-01 0.439D-01 0.229D+00 0.270D+00 Coeff: 0.419D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=4.34D-06 DE=-6.11D-09 OVMax= 7.74D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.59D-08 CP: 1.00D+00 1.01D+00 4.53D-01 5.38D-01 8.00D-01 CP: 5.29D-01 7.00D-01 E= -2369.92540802667 Delta-E= -0.000000000380 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92540802667 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-11 BMatP= 4.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-03 0.571D-02 0.509D-02 0.136D-01 0.837D-01 0.115D+00 Coeff-Com: 0.269D+00 0.508D+00 Coeff: -0.316D-03 0.571D-02 0.509D-02 0.136D-01 0.837D-01 0.115D+00 Coeff: 0.269D+00 0.508D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=9.36D-09 MaxDP=1.77D-06 DE=-3.80D-10 OVMax= 3.08D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.42D-09 CP: 1.00D+00 1.01D+00 4.53D-01 5.42D-01 7.97D-01 CP: 5.21D-01 7.38D-01 6.12D-01 E= -2369.92540802667 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 8.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92540802667 IErMin= 9 ErrMin= 8.31D-08 ErrMax= 8.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 4.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-03 0.116D-02 0.111D-02 0.362D-02 0.283D-01 0.455D-01 Coeff-Com: 0.133D+00 0.380D+00 0.407D+00 Coeff: -0.105D-03 0.116D-02 0.111D-02 0.362D-02 0.283D-01 0.455D-01 Coeff: 0.133D+00 0.380D+00 0.407D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=3.69D-09 MaxDP=4.63D-07 DE= 4.55D-12 OVMax= 9.36D-07 SCF Done: E(RB97D) = -2369.92540803 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0032 KE= 2.362449165935D+03 PE=-1.604537202907D+04 EE= 6.070144667044D+03 Leave Link 502 at Thu Jun 30 19:41:52 2016, MaxMem= 2147483648 cpu: 2781.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 19:41:54 2016, MaxMem= 2147483648 cpu: 15.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 19:41:55 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 19:43:06 2016, MaxMem= 2147483648 cpu: 563.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.10759606D-04-9.21707357D-04-4.54057425D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000625793 -0.000226408 -0.000010187 2 15 -0.000698639 0.000301937 -0.000160861 3 6 0.000251657 -0.000601802 0.000450125 4 6 0.000112801 -0.000680128 0.000369468 5 6 0.000152926 -0.000123592 0.000135535 6 1 0.000444092 -0.000236834 0.000110580 7 6 0.001232263 0.000577528 -0.000707405 8 6 -0.000236125 0.000293092 0.000145500 9 1 -0.000190405 0.000377480 -0.000244856 10 6 -0.000953010 0.000352626 -0.000006813 11 6 -0.000432943 0.000811943 -0.000230557 12 1 -0.000060429 -0.000501817 -0.000165529 13 6 0.000401043 -0.000288116 0.000110533 14 1 -0.000346236 0.000133402 0.000289506 15 6 -0.000730898 0.000099006 0.000136423 16 6 -0.000247752 0.000956963 0.001105436 17 6 0.000233855 -0.000097310 -0.000023125 18 1 -0.000222035 -0.000256873 0.000369137 19 6 -0.000401656 -0.001250703 -0.000092217 20 6 0.000523774 0.000194510 -0.000406479 21 1 0.000116491 -0.000057525 -0.000487957 22 6 0.000775151 0.000232257 -0.000769032 23 6 0.000255933 -0.000481857 -0.000794211 24 1 -0.000177838 0.000419106 0.000024886 25 6 -0.000417793 -0.000521570 0.000490655 26 1 0.000180063 0.000248615 -0.000177181 27 6 -0.000281164 0.000615677 0.000415998 28 6 -0.000108786 0.000711298 0.000325899 29 6 -0.000160735 0.000132252 0.000133251 30 1 -0.000447445 0.000234227 0.000103512 31 6 -0.001214304 -0.000594746 -0.000718325 32 6 0.000222178 -0.000291239 0.000158431 33 1 0.000193985 -0.000377618 -0.000241809 34 6 0.000973690 -0.000371438 -0.000027566 35 6 0.000440861 -0.000802803 -0.000231806 36 1 0.000070935 0.000499088 -0.000182218 37 6 -0.000455937 0.000337303 0.000128690 38 1 0.000236941 -0.000105993 0.000205353 39 6 0.000701458 -0.000086075 0.000204981 40 6 0.000292201 -0.000974471 0.001040089 41 6 -0.000141789 0.000088482 -0.000067157 42 1 0.000212790 0.000265227 0.000372367 43 6 0.000439747 0.001246772 -0.000093245 44 6 -0.000504399 -0.000206172 -0.000433225 45 1 -0.000115631 0.000054328 -0.000491434 46 6 -0.000774146 -0.000218669 -0.000787498 47 6 -0.000207905 0.000459105 -0.000827426 48 1 0.000226257 -0.000456923 -0.000005097 49 6 0.000333015 0.000514533 0.000528399 50 1 -0.000184170 -0.000260555 -0.000184570 51 14 0.000078432 -0.000086870 0.000669840 52 1 -0.000392093 0.000052245 -0.000207576 53 1 -0.000016722 0.000131433 -0.000568844 54 1 -0.000114487 0.000351573 -0.000266579 55 1 -0.000420104 -0.000338643 -0.000212634 56 1 0.000372246 -0.000069201 -0.000238748 57 1 0.000025193 -0.000139752 -0.000567668 58 1 -0.000441252 0.000164326 0.000197148 59 1 0.000292903 0.000160575 0.000337919 60 1 0.000125857 -0.000353233 -0.000262500 61 1 0.000418137 0.000337079 -0.000197351 62 1 -0.000027214 0.000215148 0.000369238 63 1 -0.000210791 -0.000506691 0.000236629 64 1 0.000438833 -0.000163949 0.000201254 65 1 -0.000300226 -0.000159757 0.000332481 66 1 0.000026819 -0.000217663 0.000368755 67 1 0.000226304 0.000509108 0.000233446 68 6 -0.000856226 -0.000447552 0.000576266 69 1 0.000149038 -0.000108273 -0.000386975 70 1 -0.000055211 0.000417610 -0.000115341 71 1 0.000400049 -0.000058536 0.000168914 72 6 0.000848981 0.000453627 0.000585390 73 1 -0.000145796 0.000105178 -0.000390574 74 1 0.000057112 -0.000417719 -0.000113565 75 1 -0.000402831 0.000058246 0.000164459 76 6 0.000301000 0.001075534 0.000207006 77 1 -0.000386796 -0.000244546 -0.000047094 78 1 0.000183070 -0.000131446 -0.000349967 79 1 0.000073333 -0.000276222 0.000340487 80 6 -0.000296470 -0.001058718 0.000201321 81 1 -0.000179972 0.000132694 -0.000350345 82 1 -0.000081647 0.000277273 0.000340016 83 1 0.000372803 0.000251602 -0.000041776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001250703 RMS 0.000423188 Leave Link 716 at Thu Jun 30 19:43:06 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002309834 RMS 0.000444116 Search for a local minimum. Step number 10 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44412D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 10 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00230 0.00380 0.00440 0.00445 Eigenvalues --- 0.00451 0.00458 0.00459 0.00473 0.00474 Eigenvalues --- 0.00484 0.00484 0.00507 0.00519 0.00521 Eigenvalues --- 0.00850 0.01174 0.01186 0.01236 0.01243 Eigenvalues --- 0.01273 0.01282 0.01287 0.01315 0.01344 Eigenvalues --- 0.01365 0.01370 0.01412 0.01435 0.01465 Eigenvalues --- 0.01481 0.01654 0.01688 0.01751 0.01825 Eigenvalues --- 0.01886 0.01935 0.01950 0.01967 0.02028 Eigenvalues --- 0.02030 0.02037 0.02037 0.02040 0.02040 Eigenvalues --- 0.02054 0.02054 0.02056 0.02060 0.02077 Eigenvalues --- 0.02082 0.02654 0.05475 0.06859 0.06878 Eigenvalues --- 0.06880 0.06883 0.06989 0.06995 0.07008 Eigenvalues --- 0.07010 0.07011 0.07014 0.07059 0.07078 Eigenvalues --- 0.07079 0.07093 0.07095 0.07104 0.07107 Eigenvalues --- 0.07107 0.07126 0.07137 0.07185 0.07191 Eigenvalues --- 0.07196 0.07199 0.08442 0.09337 0.10166 Eigenvalues --- 0.11956 0.13672 0.13791 0.14325 0.15397 Eigenvalues --- 0.15952 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16023 Eigenvalues --- 0.16040 0.16041 0.16854 0.19860 0.20648 Eigenvalues --- 0.21141 0.21349 0.22380 0.22564 0.22762 Eigenvalues --- 0.23417 0.23425 0.23439 0.23470 0.23476 Eigenvalues --- 0.23477 0.23498 0.24546 0.24747 0.24909 Eigenvalues --- 0.24917 0.24922 0.24926 0.24941 0.24960 Eigenvalues --- 0.24972 0.24991 0.24991 0.24996 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25303 0.25676 Eigenvalues --- 0.28992 0.29703 0.29924 0.30000 0.30058 Eigenvalues --- 0.30079 0.30167 0.30222 0.30238 0.30274 Eigenvalues --- 0.30437 0.30507 0.33024 0.33163 0.33174 Eigenvalues --- 0.33183 0.33189 0.33230 0.33276 0.33294 Eigenvalues --- 0.33327 0.33366 0.33374 0.33382 0.33389 Eigenvalues --- 0.33404 0.33415 0.33416 0.33423 0.33425 Eigenvalues --- 0.33429 0.33431 0.33432 0.33432 0.33458 Eigenvalues --- 0.33465 0.33482 0.33484 0.33495 0.33500 Eigenvalues --- 0.33504 0.33505 0.33511 0.33523 0.33597 Eigenvalues --- 0.33683 0.33932 0.33944 0.34480 0.34482 Eigenvalues --- 0.34488 0.34495 0.34552 0.34557 0.34579 Eigenvalues --- 0.34603 0.35053 0.37191 0.38259 0.39007 Eigenvalues --- 0.39169 0.39341 0.39703 0.40020 0.40228 Eigenvalues --- 0.42073 0.42101 0.42733 0.42863 0.43700 Eigenvalues --- 0.43732 0.44208 0.44315 0.44691 0.44750 Eigenvalues --- 0.45037 0.45060 0.45164 0.45165 0.45833 Eigenvalues --- 0.46020 0.58916 0.61406 RFO step: Lambda=-9.01008026D-04 EMin= 2.08071822D-03 Quartic linear search produced a step of -0.00846. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.17758441 RMS(Int)= 0.00216555 Iteration 2 RMS(Cart)= 0.01003499 RMS(Int)= 0.00003127 Iteration 3 RMS(Cart)= 0.00002492 RMS(Int)= 0.00003074 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003074 ITry= 1 IFail=0 DXMaxC= 9.35D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50898 -0.00073 0.00001 -0.00502 -0.00501 3.50397 R2 3.54698 0.00021 0.00001 -0.00312 -0.00311 3.54387 R3 4.41780 0.00051 0.00000 0.00141 0.00141 4.41921 R4 3.50897 -0.00058 0.00001 -0.00462 -0.00461 3.50436 R5 3.54699 0.00013 0.00001 -0.00336 -0.00335 3.54365 R6 4.41783 0.00029 0.00000 0.00046 0.00046 4.41829 R7 2.68461 0.00013 0.00001 -0.00223 -0.00222 2.68239 R8 2.67817 0.00040 0.00000 -0.00077 -0.00077 2.67740 R9 2.64522 0.00068 0.00000 0.00053 0.00053 2.64575 R10 2.86200 0.00001 0.00001 -0.00228 -0.00227 2.85972 R11 2.06022 0.00051 -0.00000 0.00134 0.00134 2.06155 R12 2.63849 0.00114 -0.00000 0.00249 0.00249 2.64098 R13 2.63862 0.00127 -0.00000 0.00292 0.00292 2.64155 R14 2.85917 -0.00048 0.00001 -0.00476 -0.00475 2.85442 R15 2.06041 0.00047 -0.00000 0.00119 0.00119 2.06159 R16 2.64511 0.00060 0.00000 0.00050 0.00051 2.64561 R17 2.86310 0.00039 0.00000 0.00052 0.00052 2.86361 R18 2.07388 0.00052 -0.00000 0.00134 0.00134 2.07522 R19 2.07139 0.00048 0.00000 0.00007 0.00007 2.07146 R20 2.07562 0.00043 0.00000 0.00031 0.00031 2.07593 R21 2.07084 0.00043 -0.00000 0.00107 0.00107 2.07191 R22 2.07249 0.00040 0.00000 -0.00012 -0.00012 2.07237 R23 2.07638 0.00053 -0.00000 0.00123 0.00122 2.07761 R24 2.70542 -0.00006 0.00000 -0.00189 -0.00185 2.70357 R25 2.70327 0.00184 0.00001 -0.00128 -0.00124 2.70203 R26 2.63290 0.00064 -0.00000 0.00131 0.00131 2.63422 R27 2.86003 -0.00017 0.00001 -0.00259 -0.00258 2.85745 R28 2.05900 0.00049 -0.00000 0.00125 0.00125 2.06025 R29 2.64742 0.00077 -0.00000 0.00180 0.00177 2.64919 R30 2.62888 0.00105 -0.00000 0.00292 0.00289 2.63177 R31 2.85445 -0.00046 0.00001 -0.00437 -0.00436 2.85009 R32 2.05895 0.00049 -0.00000 0.00130 0.00130 2.06024 R33 2.65492 0.00046 0.00000 -0.00057 -0.00057 2.65435 R34 2.86267 0.00016 0.00001 -0.00324 -0.00323 2.85944 R35 2.07345 0.00038 0.00000 0.00061 0.00061 2.07406 R36 2.07212 0.00039 0.00000 0.00002 0.00002 2.07214 R37 2.07423 0.00055 0.00000 0.00067 0.00068 2.07491 R38 2.06571 0.00016 0.00000 0.00037 0.00037 2.06608 R39 2.07503 0.00028 -0.00000 0.00064 0.00064 2.07567 R40 2.07068 0.00056 0.00000 0.00041 0.00041 2.07109 R41 2.68460 0.00014 0.00001 -0.00222 -0.00222 2.68238 R42 2.67818 0.00040 0.00000 -0.00077 -0.00077 2.67741 R43 2.64523 0.00068 0.00000 0.00053 0.00053 2.64576 R44 2.86200 0.00001 0.00001 -0.00230 -0.00230 2.85970 R45 2.06021 0.00051 -0.00000 0.00134 0.00134 2.06155 R46 2.63849 0.00113 -0.00000 0.00247 0.00247 2.64096 R47 2.63863 0.00125 -0.00000 0.00289 0.00290 2.64153 R48 2.85917 -0.00048 0.00001 -0.00476 -0.00475 2.85442 R49 2.06041 0.00047 -0.00000 0.00119 0.00119 2.06159 R50 2.64510 0.00061 0.00000 0.00051 0.00052 2.64561 R51 2.86310 0.00022 0.00000 0.00019 0.00019 2.86329 R52 2.07388 0.00053 -0.00000 0.00136 0.00136 2.07524 R53 2.07139 0.00048 0.00000 0.00007 0.00007 2.07146 R54 2.07562 0.00043 0.00000 0.00031 0.00032 2.07593 R55 2.07085 0.00030 -0.00000 0.00082 0.00082 2.07167 R56 2.07249 0.00040 0.00000 -0.00012 -0.00012 2.07237 R57 2.07638 0.00052 -0.00000 0.00121 0.00121 2.07759 R58 2.70543 -0.00017 0.00000 -0.00205 -0.00202 2.70341 R59 2.70328 0.00180 0.00001 -0.00134 -0.00131 2.70197 R60 2.63290 0.00066 -0.00000 0.00134 0.00134 2.63424 R61 2.86003 -0.00018 0.00001 -0.00259 -0.00258 2.85744 R62 2.05900 0.00050 -0.00000 0.00126 0.00126 2.06026 R63 2.64742 0.00080 -0.00000 0.00184 0.00182 2.64924 R64 2.62888 0.00109 -0.00000 0.00297 0.00294 2.63182 R65 2.85444 -0.00044 0.00001 -0.00432 -0.00431 2.85013 R66 2.05895 0.00049 -0.00000 0.00130 0.00130 2.06025 R67 2.65492 0.00046 0.00000 -0.00056 -0.00056 2.65436 R68 2.86267 0.00018 0.00001 -0.00320 -0.00319 2.85948 R69 2.07345 0.00044 0.00000 0.00072 0.00073 2.07417 R70 2.07212 0.00039 0.00000 0.00001 0.00002 2.07214 R71 2.07423 0.00054 0.00000 0.00066 0.00066 2.07489 R72 2.06571 0.00017 0.00000 0.00039 0.00039 2.06610 R73 2.07502 0.00032 -0.00000 0.00071 0.00071 2.07573 R74 2.07068 0.00056 0.00000 0.00040 0.00041 2.07108 R75 2.07911 0.00042 0.00000 0.00045 0.00045 2.07956 R76 2.07306 0.00043 0.00000 0.00023 0.00023 2.07329 R77 2.07355 0.00043 0.00000 0.00027 0.00027 2.07382 R78 2.07911 0.00042 0.00000 0.00045 0.00045 2.07956 R79 2.07307 0.00043 0.00000 0.00023 0.00023 2.07330 R80 2.07354 0.00043 0.00000 0.00027 0.00027 2.07382 R81 2.07901 0.00043 0.00000 0.00046 0.00046 2.07947 R82 2.07196 0.00041 0.00000 0.00020 0.00020 2.07216 R83 2.07360 0.00044 0.00000 0.00036 0.00037 2.07396 R84 2.07196 0.00041 0.00000 0.00020 0.00020 2.07216 R85 2.07360 0.00044 0.00000 0.00037 0.00037 2.07397 R86 2.07901 0.00042 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0.00976 -3.07361 D106 0.04837 0.00012 -0.00002 0.00871 0.00870 0.05707 D107 -0.07686 0.00007 -0.00002 0.01188 0.01187 -0.06499 D108 3.05487 0.00002 -0.00003 0.01083 0.01081 3.06569 D109 3.07673 -0.00014 0.00001 -0.00875 -0.00875 3.06798 D110 -0.04899 -0.00023 0.00001 -0.01440 -0.01439 -0.06338 D111 0.07351 -0.00008 0.00002 -0.01104 -0.01103 0.06248 D112 -3.05221 -0.00017 0.00003 -0.01669 -0.01667 -3.06888 D113 -3.13478 -0.00004 0.00000 -0.00313 -0.00312 -3.13790 D114 0.02390 -0.00004 0.00001 -0.00554 -0.00552 0.01838 D115 0.01621 0.00002 0.00001 -0.00208 -0.00206 0.01415 D116 -3.10830 0.00002 0.00002 -0.00449 -0.00446 -3.11276 D117 1.27515 0.00006 -0.00001 0.01267 0.01266 1.28781 D118 -2.90281 0.00005 -0.00001 0.01254 0.01254 -2.89027 D119 -0.80200 0.00016 -0.00001 0.01528 0.01527 -0.78673 D120 -1.87616 0.00000 -0.00001 0.01159 0.01158 -1.86458 D121 0.22907 -0.00000 -0.00002 0.01146 0.01145 0.24052 D122 2.32987 0.00011 -0.00002 0.01420 0.01418 2.34405 D123 0.03258 -0.00003 0.00001 -0.00216 -0.00214 0.03043 D124 -3.10961 -0.00002 -0.00000 -0.00011 -0.00011 -3.10972 D125 -3.09183 -0.00003 0.00001 -0.00456 -0.00454 -3.09637 D126 0.04917 -0.00002 0.00001 -0.00252 -0.00251 0.04666 D127 3.09314 0.00007 -0.00001 0.00581 0.00579 3.09893 D128 -0.03613 0.00002 -0.00001 0.00305 0.00303 -0.03310 D129 -0.04786 0.00006 -0.00000 0.00377 0.00376 -0.04410 D130 3.10605 0.00002 -0.00000 0.00101 0.00101 3.10706 D131 1.52429 0.00001 -0.00000 0.00156 0.00156 1.52586 D132 -2.67197 -0.00001 0.00000 0.00101 0.00102 -2.67095 D133 -0.56078 0.00003 -0.00000 0.00240 0.00240 -0.55838 D134 -1.61791 0.00001 -0.00001 0.00368 0.00367 -1.61424 D135 0.46901 -0.00001 -0.00001 0.00313 0.00312 0.47213 D136 2.58020 0.00003 -0.00001 0.00451 0.00450 2.58470 D137 -0.01703 0.00006 -0.00001 0.00381 0.00379 -0.01325 D138 3.10946 0.00013 -0.00001 0.00914 0.00912 3.11858 D139 3.13681 0.00001 -0.00000 0.00105 0.00103 3.13785 D140 -0.01988 0.00009 -0.00001 0.00638 0.00637 -0.01351 D141 0.73808 0.00011 -0.00005 0.03653 0.03648 0.77456 D142 2.83974 0.00019 -0.00005 0.03822 0.03817 2.87792 D143 -1.35699 0.00023 -0.00005 0.03873 0.03868 -1.31830 D144 -2.38788 0.00003 -0.00005 0.03102 0.03097 -2.35691 D145 -0.28622 0.00011 -0.00005 0.03272 0.03266 -0.25356 D146 1.80023 0.00015 -0.00005 0.03323 0.03317 1.83341 D147 3.03359 0.00028 -0.00005 0.02983 0.02976 3.06336 D148 -0.12687 0.00023 -0.00004 0.02326 0.02322 -0.10365 D149 -0.04440 -0.00010 0.00001 -0.00426 -0.00427 -0.04867 D150 3.07832 -0.00015 0.00002 -0.01083 -0.01081 3.06751 D151 -3.02083 -0.00012 0.00006 -0.03059 -0.03058 -3.05141 D152 0.18759 0.00000 0.00006 -0.02995 -0.02993 0.15766 D153 0.05051 0.00012 -0.00001 0.00694 0.00696 0.05747 D154 -3.02425 0.00025 -0.00001 0.00759 0.00761 -3.01664 D155 -3.14143 0.00000 0.00000 -0.00205 -0.00205 3.13971 D156 -0.00056 0.00003 0.00000 -0.00108 -0.00108 -0.00164 D157 0.01826 0.00007 -0.00001 0.00429 0.00428 0.02254 D158 -3.12406 0.00009 -0.00001 0.00526 0.00525 -3.11881 D159 1.17680 -0.00010 -0.00002 0.01002 0.01000 1.18680 D160 -3.01076 0.00009 -0.00003 0.01383 0.01381 -2.99695 D161 -0.90186 0.00019 -0.00003 0.01556 0.01554 -0.88633 D162 -1.98335 -0.00016 -0.00001 0.00347 0.00345 -1.97990 D163 0.11228 0.00003 -0.00001 0.00728 0.00726 0.11954 D164 2.22117 0.00013 -0.00001 0.00901 0.00899 2.23016 D165 0.03888 0.00001 -0.00001 0.00344 0.00343 0.04231 D166 -3.07709 -0.00010 0.00002 -0.00987 -0.00985 -3.08693 D167 -3.10344 0.00004 -0.00001 0.00442 0.00440 -3.09904 D168 0.06378 -0.00007 0.00001 -0.00889 -0.00887 0.05491 D169 3.11111 -0.00004 0.00001 -0.00453 -0.00452 3.10660 D170 -0.03221 0.00003 0.00000 -0.00056 -0.00055 -0.03276 D171 -0.05628 0.00007 -0.00002 0.00887 0.00885 -0.04743 D172 3.08359 0.00014 -0.00002 0.01283 0.01281 3.09640 D173 -2.79037 0.00003 -0.00000 -0.00111 -0.00110 -2.79147 D174 -0.67183 0.00003 -0.00000 -0.00091 -0.00090 -0.67273 D175 1.40500 0.00000 0.00000 -0.00193 -0.00192 1.40308 D176 0.37776 -0.00009 0.00002 -0.01483 -0.01482 0.36294 D177 2.49630 -0.00009 0.00002 -0.01464 -0.01462 2.48168 D178 -1.71006 -0.00012 0.00002 -0.01565 -0.01564 -1.72569 D179 -0.01249 -0.00008 0.00001 -0.00447 -0.00447 -0.01696 D180 3.06703 -0.00011 0.00000 -0.00537 -0.00538 3.06165 D181 3.12739 -0.00002 0.00000 -0.00054 -0.00054 3.12685 D182 -0.07628 -0.00005 -0.00000 -0.00144 -0.00145 -0.07773 D183 -0.75174 0.00006 -0.00005 0.03458 0.03453 -0.71721 D184 1.32458 0.00017 -0.00004 0.03366 0.03361 1.35819 D185 -2.87096 0.00001 -0.00004 0.03238 0.03233 -2.83863 D186 2.45530 0.00016 -0.00004 0.03544 0.03540 2.49070 D187 -1.75157 0.00028 -0.00004 0.03452 0.03448 -1.71709 D188 0.33608 0.00012 -0.00004 0.03324 0.03320 0.36928 Item Value Threshold Converged? Maximum Force 0.002310 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.934833 0.001800 NO RMS Displacement 0.181596 0.001200 NO Predicted change in Energy=-4.634872D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 19:43:08 2016, MaxMem= 2147483648 cpu: 18.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.75D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.684640 0.238742 0.948585 2 15 0 1.779745 -0.119180 0.983762 3 6 0 -3.238456 -0.277566 0.078400 4 6 0 -4.420524 0.486065 0.263997 5 6 0 -5.614998 0.052903 -0.324048 6 1 0 -6.514637 0.651907 -0.175842 7 6 0 -5.695140 -1.123082 -1.074901 8 6 0 -4.533926 -1.891913 -1.195120 9 1 0 -4.575941 -2.835655 -1.740788 10 6 0 -3.313814 -1.502372 -0.629805 11 6 0 -4.447821 1.753493 1.090409 12 1 0 -3.965048 2.593864 0.574019 13 6 0 -2.124350 -2.426763 -0.794093 14 1 0 -1.563478 -2.556330 0.139043 15 6 0 -1.384735 2.034747 0.499911 16 6 0 -0.824457 2.849924 1.533539 17 6 0 -0.487386 4.174077 1.257591 18 1 0 -0.063864 4.781049 2.058110 19 6 0 -0.674281 4.748011 -0.007705 20 6 0 -1.266239 3.962924 -0.993988 21 1 0 -1.452507 4.396830 -1.976658 22 6 0 -1.639555 2.626381 -0.776614 23 6 0 -0.615081 2.336073 2.940149 24 1 0 0.166430 1.566167 2.973117 25 6 0 -2.367653 1.922636 -1.901002 26 1 0 -2.080629 0.872715 -2.004152 27 6 0 3.393857 0.198153 0.127697 28 6 0 4.484140 -0.679923 0.362468 29 6 0 5.727400 -0.398212 -0.216457 30 1 0 6.555149 -1.083921 -0.030023 31 6 0 5.945076 0.734362 -1.005760 32 6 0 4.874833 1.617315 -1.175822 33 1 0 5.026244 2.530390 -1.753350 34 6 0 3.611100 1.380758 -0.621731 35 6 0 4.362017 -1.912582 1.231766 36 1 0 3.799894 -2.714435 0.734753 37 6 0 2.529985 2.419076 -0.842804 38 1 0 1.971241 2.642003 0.073680 39 6 0 1.299757 -1.888843 0.590897 40 6 0 0.543613 -2.567236 1.598166 41 6 0 0.065239 -3.852676 1.349215 42 1 0 -0.507571 -4.355030 2.129058 43 6 0 0.295187 -4.517203 0.136410 44 6 0 1.073979 -3.869610 -0.819477 45 1 0 1.294763 -4.379096 -1.757716 46 6 0 1.594315 -2.579338 -0.626002 47 6 0 0.266942 -1.949367 2.950244 48 1 0 -0.408087 -1.087973 2.866159 49 6 0 2.511439 -2.037561 -1.700734 50 1 0 2.374262 -0.967707 -1.879527 51 14 0 0.070065 0.121288 -0.592847 52 1 0 3.562869 -2.168869 -1.411250 53 1 0 2.344566 -2.573131 -2.642258 54 1 0 -2.455316 -3.417067 -1.129352 55 1 0 -1.412549 -2.045165 -1.540050 56 1 0 -3.451241 1.929296 -1.721360 57 1 0 -2.173648 2.432641 -2.851482 58 1 0 5.355314 -2.299670 1.486947 59 1 0 3.823928 -1.689594 2.163173 60 1 0 2.969997 3.355521 -1.206257 61 1 0 1.793696 2.087357 -1.588827 62 1 0 -0.196432 -2.684821 3.618650 63 1 0 1.193422 -1.581767 3.410758 64 1 0 -5.481596 2.039970 1.315868 65 1 0 -3.907280 1.621322 2.037577 66 1 0 -0.318263 3.155363 3.605762 67 1 0 -1.531701 1.873642 3.329448 68 6 0 -6.987802 -1.545634 -1.732215 69 1 0 -7.087454 -1.095899 -2.731620 70 1 0 -7.032897 -2.634807 -1.856249 71 1 0 -7.856502 -1.226549 -1.142405 72 6 0 7.285872 0.992560 -1.651662 73 1 0 7.352352 0.499308 -2.633135 74 1 0 7.449724 2.065539 -1.811631 75 1 0 8.105834 0.603778 -1.034542 76 6 0 -0.231646 6.162386 -0.287501 77 1 0 0.849917 6.196158 -0.487446 78 1 0 -0.745193 6.576239 -1.163511 79 1 0 -0.422539 6.816304 0.572991 80 6 0 -0.297788 -5.879575 -0.122563 81 1 0 0.238507 -6.403628 -0.922657 82 1 0 -0.274921 -6.501479 0.781436 83 1 0 -1.350913 -5.790558 -0.428952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1114760 0.0723372 0.0514638 Leave Link 202 at Thu Jun 30 19:43:08 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5237.9649394316 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1918770416 Hartrees. Nuclear repulsion after empirical dispersion term = 5237.7730623900 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 19:43:09 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.77D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 8.47D-07 NDBF= 5165 NBFD= 5165 NRank= 5122 NBFDU= 5122 S*AI*S= 14.1137958673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1173 1173 1173 1173 1173 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 19:50:50 2016, MaxMem= 2147483648 cpu: 3673.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 19:50:51 2016, MaxMem= 2147483648 cpu: 6.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999738 0.012987 0.008169 -0.016978 Ang= 2.62 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57607799253 Leave Link 401 at Thu Jun 30 19:51:13 2016, MaxMem= 2147483648 cpu: 175.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.87022559835 DIIS: error= 3.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.87022559835 IErMin= 1 ErrMin= 3.20D-03 ErrMax= 3.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-02 BMatP= 3.12D-02 IDIUse=3 WtCom= 9.68D-01 WtEn= 3.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.427 Goal= None Shift= 0.000 GapD= 0.427 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.47D-04 MaxDP=1.59D-02 OVMax= 3.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.47D-04 CP: 9.98D-01 E= -2369.92155785723 Delta-E= -0.051332258881 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92155785723 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 3.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-04 BMatP= 3.12D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03 Coeff-Com: 0.106D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.105D-01 0.989D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.75D-05 MaxDP=8.03D-03 DE=-5.13D-02 OVMax= 2.07D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.71D-05 CP: 9.98D-01 9.69D-01 E= -2369.91973750545 Delta-E= 0.001820351788 Rises=F Damp=F DIIS: error= 9.36D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92155785723 IErMin= 2 ErrMin= 3.11D-04 ErrMax= 9.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-03 BMatP= 3.63D-04 IDIUse=3 WtCom= 2.46D-01 WtEn= 7.54D-01 Coeff-Com: -0.137D-02 0.703D+00 0.298D+00 Coeff-En: 0.000D+00 0.784D+00 0.216D+00 Coeff: -0.337D-03 0.764D+00 0.236D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.70D-05 MaxDP=3.09D-03 DE= 1.82D-03 OVMax= 1.10D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.36D-05 CP: 9.98D-01 9.87D-01 4.91D-01 E= -2369.92192310959 Delta-E= -0.002185604145 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92192310959 IErMin= 4 ErrMin= 1.64D-04 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-05 BMatP= 3.63D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03 Coeff-Com: -0.144D-02 0.412D+00 0.114D+00 0.476D+00 Coeff-En: 0.000D+00 0.160D+00 0.000D+00 0.840D+00 Coeff: -0.144D-02 0.411D+00 0.114D+00 0.477D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=1.99D-03 DE=-2.19D-03 OVMax= 4.50D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.66D-06 CP: 9.98D-01 9.93D-01 3.56D-01 6.61D-01 E= -2369.92200724694 Delta-E= -0.000084137352 Rises=F Damp=F DIIS: error= 4.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92200724694 IErMin= 5 ErrMin= 4.76D-05 ErrMax= 4.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-06 BMatP= 7.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.663D-03 0.185D+00 0.405D-01 0.295D+00 0.479D+00 Coeff: -0.663D-03 0.185D+00 0.405D-01 0.295D+00 0.479D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=2.91D-04 DE=-8.41D-05 OVMax= 6.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92166881319 Delta-E= 0.000338433756 Rises=F Damp=F DIIS: error= 2.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92166881319 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-06 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.77D-06 MaxDP=2.91D-04 DE= 3.38D-04 OVMax= 1.41D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2369.92166177891 Delta-E= 0.000007034280 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92166881319 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 8.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D+00 0.401D+00 Coeff: 0.599D+00 0.401D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=5.11D-04 DE= 7.03D-06 OVMax= 1.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.00D-06 CP: 1.00D+00 9.77D-01 E= -2369.92167049552 Delta-E= -0.000008716611 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92167049552 IErMin= 1 ErrMin= 2.80D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-06 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-01 0.382D+00 0.581D+00 Coeff: 0.367D-01 0.382D+00 0.581D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.46D-06 MaxDP=2.77D-04 DE=-8.72D-06 OVMax= 7.15D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.00D+00 5.98D-01 E= -2369.92167608520 Delta-E= -0.000005589681 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92167608520 IErMin= 4 ErrMin= 2.11D-05 ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 5.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.540D-02 0.249D+00 0.416D+00 0.340D+00 Coeff: -0.540D-02 0.249D+00 0.416D+00 0.340D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.80D-07 MaxDP=7.60D-05 DE=-5.59D-06 OVMax= 2.86D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.07D-07 CP: 1.00D+00 1.00D+00 6.25D-01 4.89D-01 E= -2369.92167681387 Delta-E= -0.000000728676 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92167681387 IErMin= 5 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-08 BMatP= 6.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.565D-02 0.140D+00 0.239D+00 0.229D+00 0.397D+00 Coeff: -0.565D-02 0.140D+00 0.239D+00 0.229D+00 0.397D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.19D-07 MaxDP=3.39D-05 DE=-7.29D-07 OVMax= 7.97D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.00D+00 6.34D-01 4.77D-01 6.53D-01 E= -2369.92167684894 Delta-E= -0.000000035065 Rises=F Damp=F DIIS: error= 1.54D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92167684894 IErMin= 6 ErrMin= 1.54D-06 ErrMax= 1.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-09 BMatP= 3.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-02 0.610D-01 0.105D+00 0.109D+00 0.270D+00 0.459D+00 Coeff: -0.300D-02 0.610D-01 0.105D+00 0.109D+00 0.270D+00 0.459D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=6.37D-06 DE=-3.51D-08 OVMax= 1.95D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.13D-08 CP: 1.00D+00 1.00D+00 6.33D-01 4.76D-01 6.65D-01 CP: 7.75D-01 E= -2369.92167685222 Delta-E= -0.000000003282 Rises=F Damp=F DIIS: error= 6.00D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92167685222 IErMin= 7 ErrMin= 6.00D-07 ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-10 BMatP= 3.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.204D-01 0.353D-01 0.394D-01 0.125D+00 0.326D+00 Coeff-Com: 0.455D+00 Coeff: -0.120D-02 0.204D-01 0.353D-01 0.394D-01 0.125D+00 0.326D+00 Coeff: 0.455D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=2.83D-06 DE=-3.28D-09 OVMax= 8.75D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.93D-08 CP: 1.00D+00 1.00D+00 6.32D-01 4.80D-01 6.69D-01 CP: 7.63D-01 6.71D-01 E= -2369.92167685283 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92167685283 IErMin= 8 ErrMin= 2.44D-07 ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-11 BMatP= 6.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03 0.679D-02 0.119D-01 0.142D-01 0.545D-01 0.169D+00 Coeff-Com: 0.315D+00 0.429D+00 Coeff: -0.474D-03 0.679D-02 0.119D-01 0.142D-01 0.545D-01 0.169D+00 Coeff: 0.315D+00 0.429D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.51D-09 MaxDP=6.82D-07 DE=-6.13D-10 OVMax= 2.67D-06 SCF Done: E(RB97D) = -2369.92167685 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0032 KE= 2.362467843786D+03 PE=-1.603523361021D+04 EE= 6.065071027182D+03 Leave Link 502 at Thu Jun 30 19:57:11 2016, MaxMem= 2147483648 cpu: 2806.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 19:57:13 2016, MaxMem= 2147483648 cpu: 14.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 19:57:13 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 19:58:26 2016, MaxMem= 2147483648 cpu: 578.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.62908330D-02 3.25988357D-02-4.38775755D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000718930 -0.000617534 -0.003349059 2 15 0.001811327 -0.001634774 0.001613899 3 6 -0.000312701 -0.001880971 0.000157420 4 6 0.000094675 0.000178082 -0.000572640 5 6 0.001120467 -0.000241372 -0.000144390 6 1 0.000192133 -0.000074708 0.000000692 7 6 -0.001010432 -0.000581391 0.000594710 8 6 0.000188129 0.000722312 -0.000096684 9 1 -0.000074241 0.000129066 -0.000114329 10 6 -0.000704662 0.000500490 -0.000968760 11 6 0.000266699 -0.000172975 0.000046359 12 1 -0.000055708 0.000071987 -0.000353416 13 6 0.001927927 -0.000701645 0.000216950 14 1 0.003243687 -0.000320853 -0.002390300 15 6 0.000945529 0.000620115 0.001212023 16 6 -0.000537448 -0.000248062 -0.001030108 17 6 -0.001227146 -0.000670880 0.000181718 18 1 0.000048532 -0.000286328 0.000113427 19 6 -0.000013980 0.001291394 0.000533911 20 6 0.000440970 -0.000152099 -0.001279842 21 1 0.000079249 -0.000063866 -0.000125143 22 6 -0.000284208 -0.000371037 0.000279944 23 6 -0.000885473 0.000045931 -0.000101495 24 1 -0.001036367 0.000845209 -0.000612795 25 6 0.001327131 -0.000136708 -0.000209884 26 1 0.000562681 0.000108860 -0.000545190 27 6 0.000907793 0.000595390 0.001361858 28 6 -0.000621516 -0.001114549 0.001104144 29 6 -0.000932150 0.000206630 -0.000067782 30 1 -0.000137816 0.000055133 -0.000016353 31 6 0.000866726 0.000858284 0.000600927 32 6 0.000280456 -0.000886983 -0.000443862 33 1 -0.000047130 -0.000103995 -0.000103199 34 6 -0.000052238 -0.000025598 0.000147917 35 6 -0.000515780 -0.000106905 0.000641303 36 1 -0.000543400 -0.000219233 0.000370359 37 6 0.000141706 -0.000772162 -0.000387632 38 1 0.000520446 -0.000026693 0.001259584 39 6 -0.000375723 -0.001109330 -0.000045137 40 6 -0.001515031 0.000287173 0.001452471 41 6 -0.001947324 0.000993897 0.001722046 42 1 0.000176526 0.000018529 0.000011875 43 6 -0.001992142 -0.000676598 0.000586988 44 6 -0.000460537 0.000473512 -0.000333373 45 1 0.000077224 0.000043309 -0.000117452 46 6 0.000682284 -0.000298886 0.000103781 47 6 -0.000646638 0.000599815 0.000657723 48 1 -0.000330277 0.000387157 0.000415421 49 6 0.001817751 0.000606510 -0.001773961 50 1 0.000268442 0.000499440 -0.000305509 51 14 -0.003462242 0.002959400 0.001644342 52 1 0.000336195 0.000539703 -0.000946153 53 1 0.000212162 0.000579809 -0.000407342 54 1 0.000101567 0.000252746 -0.000196177 55 1 0.000301731 0.000241367 -0.000089262 56 1 0.000628935 0.000013347 0.000470226 57 1 -0.000217020 -0.000265142 -0.000392043 58 1 -0.000546714 -0.000178376 0.000081826 59 1 0.000074031 -0.000053888 0.000255145 60 1 -0.000171995 -0.000438209 -0.000212065 61 1 -0.000073878 -0.000008441 -0.000409204 62 1 -0.000027869 0.000523638 0.000111543 63 1 -0.000606089 -0.000104107 0.000038693 64 1 0.000512898 0.000181054 0.000118596 65 1 -0.000012519 0.000044328 0.000400739 66 1 -0.000075952 -0.000386239 0.000104031 67 1 0.000135696 0.000177173 0.000070863 68 6 0.000202357 0.000120753 -0.000070876 69 1 0.000007727 -0.000179803 -0.000354329 70 1 -0.000096404 0.000368253 0.000013734 71 1 0.000272172 -0.000014010 0.000264757 72 6 -0.000222414 -0.000141104 -0.000120508 73 1 0.000058769 0.000207816 -0.000314967 74 1 0.000070234 -0.000384937 0.000026161 75 1 -0.000257053 0.000037399 0.000262893 76 6 -0.000113539 -0.000535910 -0.000187434 77 1 -0.000276371 -0.000084230 -0.000060170 78 1 0.000234661 -0.000011950 -0.000269863 79 1 0.000238691 -0.000127537 0.000342933 80 6 0.000132993 -0.000045839 -0.000033386 81 1 -0.000219126 -0.000002429 -0.000296073 82 1 -0.000133064 0.000110855 0.000314180 83 1 0.000544079 -0.000037584 -0.000059967 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462242 RMS 0.000749054 Leave Link 716 at Thu Jun 30 19:58:26 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024968528 RMS 0.002947854 Search for a local minimum. Step number 11 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29479D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 DE= 3.73D-03 DEPred=-4.63D-04 R=-8.05D+00 Trust test=-8.05D+00 RLast= 3.04D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92282. Iteration 1 RMS(Cart)= 0.16504176 RMS(Int)= 0.00191164 Iteration 2 RMS(Cart)= 0.00826645 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 ITry= 1 IFail=0 DXMaxC= 8.62D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50397 0.00549 0.00462 0.00000 0.00462 3.50860 R2 3.54387 0.00050 0.00287 0.00000 0.00287 3.54674 R3 4.41921 -0.00109 -0.00130 0.00000 -0.00130 4.41791 R4 3.50436 0.00007 0.00425 0.00000 0.00425 3.50862 R5 3.54365 0.00315 0.00309 0.00000 0.00309 3.54674 R6 4.41829 0.00695 -0.00043 0.00000 -0.00043 4.41786 R7 2.68239 0.00240 0.00205 0.00000 0.00205 2.68444 R8 2.67740 0.00253 0.00071 0.00000 0.00071 2.67811 R9 2.64575 0.00013 -0.00048 0.00000 -0.00048 2.64526 R10 2.85972 0.00019 0.00210 0.00000 0.00210 2.86182 R11 2.06155 0.00020 -0.00123 0.00000 -0.00123 2.06032 R12 2.64098 -0.00120 -0.00230 0.00000 -0.00230 2.63869 R13 2.64155 -0.00091 -0.00270 0.00000 -0.00270 2.63885 R14 2.85442 0.00050 0.00438 0.00000 0.00438 2.85880 R15 2.06159 0.00018 -0.00109 0.00000 -0.00109 2.06050 R16 2.64561 0.00050 -0.00047 0.00000 -0.00047 2.64514 R17 2.86361 -0.00498 -0.00048 0.00000 -0.00048 2.86314 R18 2.07522 0.00011 -0.00124 0.00000 -0.00124 2.07398 R19 2.07146 0.00053 -0.00007 0.00000 -0.00007 2.07140 R20 2.07593 0.00035 -0.00029 0.00000 -0.00029 2.07564 R21 2.07191 -0.00378 -0.00098 0.00000 -0.00098 2.07093 R22 2.07237 0.00031 0.00011 0.00000 0.00011 2.07248 R23 2.07761 -0.00022 -0.00113 0.00000 -0.00113 2.07648 R24 2.70357 -0.00033 0.00171 0.00000 0.00171 2.70528 R25 2.70203 0.00200 0.00115 0.00000 0.00114 2.70318 R26 2.63422 0.00041 -0.00121 0.00000 -0.00121 2.63300 R27 2.85745 0.00022 0.00238 0.00000 0.00238 2.85983 R28 2.06025 0.00026 -0.00115 0.00000 -0.00115 2.05910 R29 2.64919 0.00015 -0.00164 0.00000 -0.00163 2.64756 R30 2.63177 0.00051 -0.00267 0.00000 -0.00266 2.62910 R31 2.85009 0.00077 0.00402 0.00000 0.00402 2.85411 R32 2.06024 0.00015 -0.00120 0.00000 -0.00120 2.05905 R33 2.65435 0.00026 0.00052 0.00000 0.00053 2.65488 R34 2.85944 0.00114 0.00298 0.00000 0.00298 2.86242 R35 2.07406 0.00132 -0.00056 0.00000 -0.00056 2.07349 R36 2.07214 0.00037 -0.00002 0.00000 -0.00002 2.07212 R37 2.07491 0.00024 -0.00062 0.00000 -0.00062 2.07428 R38 2.06608 -0.00014 -0.00034 0.00000 -0.00034 2.06574 R39 2.07567 0.00069 -0.00059 0.00000 -0.00059 2.07508 R40 2.07109 0.00047 -0.00038 0.00000 -0.00038 2.07071 R41 2.68238 0.00251 0.00205 0.00000 0.00205 2.68443 R42 2.67741 0.00158 0.00071 0.00000 0.00071 2.67812 R43 2.64576 0.00037 -0.00049 0.00000 -0.00049 2.64527 R44 2.85970 0.00055 0.00212 0.00000 0.00212 2.86182 R45 2.06155 0.00014 -0.00124 0.00000 -0.00124 2.06032 R46 2.64096 -0.00017 -0.00228 0.00000 -0.00228 2.63868 R47 2.64153 0.00001 -0.00267 0.00000 -0.00267 2.63886 R48 2.85442 0.00046 0.00438 0.00000 0.00438 2.85880 R49 2.06159 0.00014 -0.00109 0.00000 -0.00109 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0.00018 0.00256 0.00000 0.00256 3.14156 D72 -0.00219 0.00007 0.00152 0.00000 0.00152 -0.00068 D73 0.02550 -0.00096 -0.00672 0.00000 -0.00672 0.01878 D74 -3.11569 -0.00107 -0.00777 0.00000 -0.00776 -3.12346 D75 1.18908 -0.00083 -0.01136 0.00000 -0.01136 1.17772 D76 -2.99461 -0.00082 -0.01492 0.00000 -0.01493 -3.00954 D77 -0.88415 -0.00056 -0.01637 0.00000 -0.01637 -0.90052 D78 -1.98139 0.00038 -0.00177 0.00000 -0.00177 -1.98316 D79 0.11810 0.00039 -0.00533 0.00000 -0.00533 0.11277 D80 2.22856 0.00065 -0.00678 0.00000 -0.00677 2.22178 D81 0.04317 -0.00021 -0.00398 0.00000 -0.00398 0.03920 D82 -3.08604 -0.00019 0.00824 0.00000 0.00823 -3.07780 D83 -3.09801 -0.00032 -0.00503 0.00000 -0.00503 -3.10304 D84 0.05596 -0.00030 0.00718 0.00000 0.00718 0.06314 D85 3.10669 -0.00013 0.00408 0.00000 0.00408 3.11077 D86 -0.03269 0.00012 0.00044 0.00000 0.00044 -0.03225 D87 -0.04737 -0.00015 -0.00821 0.00000 -0.00821 -0.05558 D88 3.09644 0.00011 -0.01185 0.00000 -0.01185 3.08458 D89 1.40309 -0.00003 0.00180 0.00000 0.00180 1.40488 D90 -2.79151 0.00002 0.00108 0.00000 0.00108 -2.79043 D91 -0.67272 -0.00009 0.00085 0.00000 0.00085 -0.67187 D92 -1.72566 -0.00002 0.01442 0.00000 0.01442 -1.71123 D93 0.36293 0.00003 0.01371 0.00000 0.01371 0.37664 D94 2.48173 -0.00008 0.01347 0.00000 0.01347 2.49520 D95 -0.01822 0.00012 0.00533 0.00000 0.00533 -0.01290 D96 3.06293 -0.00082 0.00378 0.00000 0.00378 3.06671 D97 3.12556 0.00037 0.00171 0.00000 0.00171 3.12727 D98 -0.07647 -0.00057 0.00017 0.00000 0.00017 -0.07630 D99 -0.71548 -0.00043 -0.03348 0.00000 -0.03348 -0.74895 D100 1.36009 -0.00036 -0.03279 0.00000 -0.03279 1.32730 D101 -2.83678 -0.00064 -0.03155 0.00000 -0.03155 -2.86834 D102 2.48977 0.00065 -0.03179 0.00000 -0.03179 2.45798 D103 -1.71785 0.00073 -0.03110 0.00000 -0.03110 -1.74895 D104 0.36846 0.00045 -0.02986 0.00000 -0.02986 0.33860 D105 -3.07361 0.00059 -0.00900 0.00000 -0.00900 -3.08261 D106 0.05707 -0.00005 -0.00803 0.00000 -0.00803 0.04904 D107 -0.06499 -0.00108 -0.01095 0.00000 -0.01095 -0.07594 D108 3.06569 -0.00172 -0.00998 0.00000 -0.00998 3.05571 D109 3.06798 -0.00027 0.00807 0.00000 0.00807 3.07605 D110 -0.06338 -0.00013 0.01328 0.00000 0.01328 -0.05010 D111 0.06248 0.00100 0.01018 0.00000 0.01018 0.07266 D112 -3.06888 0.00114 0.01538 0.00000 0.01538 -3.05350 D113 -3.13790 0.00016 0.00288 0.00000 0.00288 -3.13502 D114 0.01838 0.00051 0.00509 0.00000 0.00509 0.02347 D115 0.01415 0.00074 0.00190 0.00000 0.00190 0.01605 D116 -3.11276 0.00110 0.00412 0.00000 0.00411 -3.10865 D117 1.28781 0.00057 -0.01169 0.00000 -0.01169 1.27613 D118 -2.89027 0.00047 -0.01157 0.00000 -0.01157 -2.90184 D119 -0.78673 0.00021 -0.01409 0.00000 -0.01409 -0.80083 D120 -1.86458 -0.00005 -0.01068 0.00000 -0.01068 -1.87527 D121 0.24052 -0.00015 -0.01056 0.00000 -0.01056 0.22995 D122 2.34405 -0.00041 -0.01309 0.00000 -0.01309 2.33096 D123 0.03043 0.00021 0.00198 0.00000 0.00198 0.03241 D124 -3.10972 -0.00009 0.00011 0.00000 0.00011 -3.10962 D125 -3.09637 0.00057 0.00419 0.00000 0.00419 -3.09219 D126 0.04666 0.00027 0.00231 0.00000 0.00231 0.04897 D127 3.09893 -0.00042 -0.00534 0.00000 -0.00534 3.09359 D128 -0.03310 -0.00031 -0.00280 0.00000 -0.00280 -0.03590 D129 -0.04410 -0.00012 -0.00347 0.00000 -0.00347 -0.04757 D130 3.10706 -0.00001 -0.00093 0.00000 -0.00093 3.10613 D131 1.52586 0.00017 -0.00144 0.00000 -0.00144 1.52442 D132 -2.67095 0.00018 -0.00094 0.00000 -0.00094 -2.67189 D133 -0.55838 0.00015 -0.00221 0.00000 -0.00221 -0.56060 D134 -1.61424 -0.00014 -0.00339 0.00000 -0.00339 -1.61763 D135 0.47213 -0.00013 -0.00288 0.00000 -0.00288 0.46925 D136 2.58470 -0.00017 -0.00416 0.00000 -0.00416 2.58054 D137 -0.01325 -0.00034 -0.00350 0.00000 -0.00349 -0.01674 D138 3.11858 -0.00046 -0.00842 0.00000 -0.00842 3.11017 D139 3.13785 -0.00023 -0.00095 0.00000 -0.00095 3.13689 D140 -0.01351 -0.00035 -0.00587 0.00000 -0.00587 -0.01938 D141 0.77456 -0.00004 -0.03366 0.00000 -0.03366 0.74090 D142 2.87792 -0.00008 -0.03523 0.00000 -0.03523 2.84269 D143 -1.31830 -0.00026 -0.03570 0.00000 -0.03570 -1.35400 D144 -2.35691 0.00009 -0.02858 0.00000 -0.02858 -2.38549 D145 -0.25356 0.00005 -0.03014 0.00000 -0.03014 -0.28370 D146 1.83341 -0.00013 -0.03061 0.00000 -0.03061 1.80280 D147 3.06336 0.00364 -0.02747 0.00000 -0.02747 3.03589 D148 -0.10365 0.00147 -0.02143 0.00000 -0.02143 -0.12508 D149 -0.04867 0.00053 0.00394 0.00000 0.00395 -0.04473 D150 3.06751 -0.00164 0.00998 0.00000 0.00998 3.07749 D151 -3.05141 -0.00346 0.02822 0.00000 0.02823 -3.02319 D152 0.15766 -0.00450 0.02762 0.00000 0.02762 0.18529 D153 0.05747 -0.00020 -0.00642 0.00000 -0.00642 0.05105 D154 -3.01664 -0.00124 -0.00702 0.00000 -0.00703 -3.02367 D155 3.13971 -0.00058 0.00189 0.00000 0.00189 -3.14159 D156 -0.00164 -0.00036 0.00099 0.00000 0.00099 -0.00065 D157 0.02254 0.00145 -0.00395 0.00000 -0.00395 0.01859 D158 -3.11881 0.00167 -0.00484 0.00000 -0.00484 -3.12365 D159 1.18680 0.00114 -0.00923 0.00000 -0.00923 1.17757 D160 -2.99695 0.00122 -0.01274 0.00000 -0.01274 -3.00969 D161 -0.88633 0.00083 -0.01434 0.00000 -0.01434 -0.90067 D162 -1.97990 -0.00094 -0.00318 0.00000 -0.00318 -1.98308 D163 0.11954 -0.00086 -0.00670 0.00000 -0.00670 0.11284 D164 2.23016 -0.00125 -0.00830 0.00000 -0.00830 2.22187 D165 0.04231 -0.00010 -0.00316 0.00000 -0.00316 0.03915 D166 -3.08693 0.00024 0.00909 0.00000 0.00909 -3.07785 D167 -3.09904 0.00012 -0.00406 0.00000 -0.00406 -3.10310 D168 0.05491 0.00046 0.00819 0.00000 0.00819 0.06309 D169 3.10660 0.00053 0.00417 0.00000 0.00417 3.11076 D170 -0.03276 0.00049 0.00051 0.00000 0.00051 -0.03225 D171 -0.04743 0.00019 -0.00816 0.00000 -0.00816 -0.05559 D172 3.09640 0.00015 -0.01182 0.00000 -0.01182 3.08457 D173 -2.79147 -0.00023 0.00101 0.00000 0.00101 -2.79046 D174 -0.67273 -0.00021 0.00083 0.00000 0.00083 -0.67190 D175 1.40308 -0.00021 0.00177 0.00000 0.00177 1.40485 D176 0.36294 0.00012 0.01368 0.00000 0.01368 0.37661 D177 2.48168 0.00013 0.01349 0.00000 0.01350 2.49517 D178 -1.72569 0.00013 0.01443 0.00000 0.01443 -1.71126 D179 -0.01696 -0.00042 0.00413 0.00000 0.00413 -0.01283 D180 3.06165 0.00100 0.00496 0.00000 0.00496 3.06661 D181 3.12685 -0.00045 0.00050 0.00000 0.00050 3.12735 D182 -0.07773 0.00096 0.00133 0.00000 0.00133 -0.07639 D183 -0.71721 0.00016 -0.03187 0.00000 -0.03187 -0.74908 D184 1.35819 0.00116 -0.03102 0.00000 -0.03102 1.32717 D185 -2.83863 0.00077 -0.02984 0.00000 -0.02984 -2.86847 D186 2.49070 -0.00105 -0.03267 0.00000 -0.03267 2.45803 D187 -1.71709 -0.00005 -0.03182 0.00000 -0.03182 -1.74891 D188 0.36928 -0.00044 -0.03063 0.00000 -0.03063 0.33864 Item Value Threshold Converged? Maximum Force 0.024969 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.862428 0.001800 NO RMS Displacement 0.167561 0.001200 NO Predicted change in Energy=-5.071862D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 19:58:30 2016, MaxMem= 2147483648 cpu: 28.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.26D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.725891 0.207722 0.975454 2 15 0 1.731005 -0.201497 0.977339 3 6 0 -3.325374 -0.163217 0.108693 4 6 0 -4.444423 0.684154 0.326963 5 6 0 -5.671908 0.368884 -0.267478 6 1 0 -6.520065 1.032107 -0.095830 7 6 0 -5.847881 -0.772412 -1.052475 8 6 0 -4.756319 -1.630497 -1.201360 9 1 0 -4.879468 -2.551686 -1.771580 10 6 0 -3.507266 -1.358114 -0.631295 11 6 0 -4.373772 1.923190 1.194857 12 1 0 -3.819368 2.735359 0.707484 13 6 0 -2.404549 -2.379474 -0.822051 14 1 0 -1.837836 -2.556133 0.099140 15 6 0 -1.288731 1.983829 0.554831 16 6 0 -0.589157 2.714386 1.567887 17 6 0 -0.114915 3.995577 1.294029 18 1 0 0.414999 4.535001 2.078567 19 6 0 -0.296648 4.608427 0.047326 20 6 0 -1.017561 3.914271 -0.919132 21 1 0 -1.195833 4.384165 -1.885903 22 6 0 -1.528141 2.623571 -0.702001 23 6 0 -0.361465 2.152250 2.954394 24 1 0 0.324330 1.296100 2.929034 25 6 0 -2.378202 2.029628 -1.806099 26 1 0 -2.193494 0.963221 -1.959775 27 6 0 3.333342 0.158741 0.111311 28 6 0 4.447391 -0.694489 0.332275 29 6 0 5.677173 -0.387339 -0.261682 30 1 0 6.521422 -1.054988 -0.087941 31 6 0 5.860283 0.751360 -1.048807 32 6 0 4.773697 1.615266 -1.200437 33 1 0 4.902536 2.534580 -1.772423 34 6 0 3.522616 1.351071 -0.630974 35 6 0 4.368959 -1.931388 1.202542 36 1 0 3.810401 -2.741365 0.716263 37 6 0 2.425823 2.378185 -0.824859 38 1 0 1.859367 2.559995 0.095480 39 6 0 1.284451 -1.976025 0.559949 40 6 0 0.574674 -2.698743 1.571523 41 6 0 0.093225 -3.977542 1.299060 42 1 0 -0.444447 -4.510963 2.082424 43 6 0 0.277361 -4.595432 0.055199 44 6 0 1.007972 -3.909103 -0.909567 45 1 0 1.188150 -4.383161 -1.873949 46 6 0 1.526067 -2.621190 -0.693685 47 6 0 0.343292 -2.130704 2.955010 48 1 0 -0.336580 -1.270051 2.923237 49 6 0 2.385980 -2.036401 -1.795040 50 1 0 2.209315 -0.969248 -1.952948 51 14 0 0.003779 0.006095 -0.584410 52 1 0 3.450287 -2.140382 -1.545584 53 1 0 2.196268 -2.565155 -2.735860 54 1 0 -2.828500 -3.336880 -1.148252 55 1 0 -1.681616 -2.058397 -1.584739 56 1 0 -3.444504 2.127166 -1.562638 57 1 0 -2.187042 2.556785 -2.747523 58 1 0 5.376401 -2.297524 1.431713 59 1 0 3.851008 -1.717708 2.147271 60 1 0 2.855406 3.332492 -1.152767 61 1 0 1.701714 2.059527 -1.587444 62 1 0 -0.097806 -2.892672 3.608610 63 1 0 1.285563 -1.781579 3.396712 64 1 0 -5.383476 2.284067 1.422406 65 1 0 -3.855475 1.714303 2.140468 66 1 0 0.070954 2.919217 3.607948 67 1 0 -1.303755 1.798180 3.392104 68 6 0 -7.174391 -1.068077 -1.716970 69 1 0 -7.237974 -0.578959 -2.700454 70 1 0 -7.307054 -2.145595 -1.874526 71 1 0 -8.011839 -0.699306 -1.111389 72 6 0 7.189019 1.038226 -1.712710 73 1 0 7.250307 0.547633 -2.695606 74 1 0 7.328315 2.114742 -1.871398 75 1 0 8.023797 0.665078 -1.106131 76 6 0 0.301768 5.964901 -0.240727 77 1 0 1.366462 5.866016 -0.499675 78 1 0 -0.203393 6.453324 -1.082413 79 1 0 0.238254 6.621146 0.636434 80 6 0 -0.328646 -5.948742 -0.231867 81 1 0 0.177599 -6.443120 -1.069416 82 1 0 -0.274112 -6.602706 0.647600 83 1 0 -1.391288 -5.843519 -0.496677 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1128968 0.0721117 0.0517470 Leave Link 202 at Thu Jun 30 19:58:30 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5242.3614120506 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1916656863 Hartrees. Nuclear repulsion after empirical dispersion term = 5242.1697463642 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 19:58:31 2016, MaxMem= 2147483648 cpu: 4.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.82D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.62D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.0966486656 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 20:07:38 2016, MaxMem= 2147483648 cpu: 4355.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 20:07:38 2016, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001054 0.000621 -0.001122 Ang= 0.19 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.011931 -0.007544 0.015857 Ang= -2.43 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 7.72D-02 Max alpha theta= 3.574 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 20:07:46 2016, MaxMem= 2147483648 cpu: 58.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92582466611 DIIS: error= 4.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92582466611 IErMin= 1 ErrMin= 4.44D-05 ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 70.349 Goal= None Shift= 0.000 RMSDP=2.49D-05 MaxDP=1.95D-03 OVMax= 6.68D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.49D-05 CP: 1.00D+00 E= -2369.92583268045 Delta-E= -0.000008014348 Rises=F Damp=F DIIS: error= 8.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92583268045 IErMin= 2 ErrMin= 8.29D-06 ErrMax= 8.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-07 BMatP= 7.72D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-01 0.966D+00 Coeff: 0.341D-01 0.966D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.33D-04 DE=-8.01D-06 OVMax= 3.69D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92542372101 Delta-E= 0.000408959440 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92542372101 IErMin= 1 ErrMin= 4.60D-05 ErrMax= 4.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-06 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=3.33D-04 DE= 4.09D-04 OVMax= 1.19D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-05 CP: 1.00D+00 E= -2369.92542511712 Delta-E= -0.000001396104 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92542511712 IErMin= 1 ErrMin= 4.60D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-06 BMatP= 7.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D+00 0.561D+00 Coeff: 0.439D+00 0.561D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.41D-06 MaxDP=4.09D-04 DE=-1.40D-06 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.40D-06 CP: 1.00D+00 1.00D+00 E= -2369.92542253108 Delta-E= 0.000002586037 Rises=F Damp=F DIIS: error= 7.13D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92542511712 IErMin= 1 ErrMin= 4.60D-05 ErrMax= 7.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-06 BMatP= 5.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-01 0.537D+00 0.448D+00 Coeff: 0.149D-01 0.537D+00 0.448D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.68D-04 DE= 2.59D-06 OVMax= 7.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.96D-07 CP: 1.00D+00 1.01D+00 4.68D-01 E= -2369.92543087566 Delta-E= -0.000008344576 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92543087566 IErMin= 4 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 5.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-02 0.356D+00 0.315D+00 0.336D+00 Coeff: -0.693D-02 0.356D+00 0.315D+00 0.336D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.93D-07 MaxDP=4.85D-05 DE=-8.34D-06 OVMax= 1.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.25D-07 CP: 1.00D+00 1.02D+00 4.76D-01 5.44D-01 E= -2369.92543125471 Delta-E= -0.000000379051 Rises=F Damp=F DIIS: error= 3.14D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92543125471 IErMin= 5 ErrMin= 3.14D-06 ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-02 0.176D+00 0.159D+00 0.213D+00 0.456D+00 Coeff: -0.506D-02 0.176D+00 0.159D+00 0.213D+00 0.456D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=1.24D-05 DE=-3.79D-07 OVMax= 4.36D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.02D+00 4.78D-01 5.84D-01 7.13D-01 E= -2369.92543126780 Delta-E= -0.000000013089 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92543126780 IErMin= 6 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-09 BMatP= 1.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.585D-01 0.545D-01 0.908D-01 0.360D+00 0.438D+00 Coeff: -0.220D-02 0.585D-01 0.545D-01 0.908D-01 0.360D+00 0.438D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=8.76D-06 DE=-1.31D-08 OVMax= 2.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.22D-08 CP: 1.00D+00 1.02D+00 4.78D-01 5.70D-01 7.57D-01 CP: 5.86D-01 E= -2369.92543127346 Delta-E= -0.000000005665 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92543127346 IErMin= 7 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 5.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.886D-03 0.194D-01 0.185D-01 0.364D-01 0.185D+00 0.290D+00 Coeff-Com: 0.452D+00 Coeff: -0.886D-03 0.194D-01 0.185D-01 0.364D-01 0.185D+00 0.290D+00 Coeff: 0.452D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.02D-08 MaxDP=1.32D-06 DE=-5.67D-09 OVMax= 5.78D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.02D+00 4.78D-01 5.71D-01 7.61D-01 CP: 6.23D-01 7.11D-01 E= -2369.92543127392 Delta-E= -0.000000000457 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92543127392 IErMin= 8 ErrMin= 1.47D-07 ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 4.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03 0.642D-02 0.618D-02 0.137D-01 0.779D-01 0.134D+00 Coeff-Com: 0.284D+00 0.478D+00 Coeff: -0.352D-03 0.642D-02 0.618D-02 0.137D-01 0.779D-01 0.134D+00 Coeff: 0.284D+00 0.478D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=5.47D-07 DE=-4.57D-10 OVMax= 2.63D-06 SCF Done: E(RB97D) = -2369.92543127 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0032 KE= 2.362448520561D+03 PE=-1.604400638592D+04 EE= 6.069462687722D+03 Leave Link 502 at Thu Jun 30 20:12:52 2016, MaxMem= 2147483648 cpu: 2405.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 20:12:54 2016, MaxMem= 2147483648 cpu: 14.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 20:12:54 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 20:14:08 2016, MaxMem= 2147483648 cpu: 584.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-5.02505765D-04 1.83580820D-03-4.53004577D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000576796 -0.000254194 -0.000240739 2 15 -0.000428380 0.000103612 0.000047681 3 6 0.000228393 -0.000654059 0.000423297 4 6 0.000110398 -0.000636911 0.000290520 5 6 0.000232197 -0.000148252 0.000118197 6 1 0.000426172 -0.000215167 0.000096390 7 6 0.001047710 0.000499348 -0.000602712 8 6 -0.000213793 0.000338244 0.000124213 9 1 -0.000172530 0.000355586 -0.000232963 10 6 -0.000927797 0.000376222 -0.000075258 11 6 -0.000386279 0.000728836 -0.000204214 12 1 -0.000052053 -0.000449773 -0.000188917 13 6 0.000458760 -0.000305270 0.000137017 14 1 -0.000167649 0.000091317 0.000175246 15 6 -0.000579113 0.000140724 0.000280448 16 6 -0.000303167 0.000906308 0.000880916 17 6 0.000025471 -0.000121458 -0.000052539 18 1 -0.000202219 -0.000259756 0.000349381 19 6 -0.000393631 -0.001057461 -0.000053593 20 6 0.000487464 0.000173976 -0.000478714 21 1 0.000115092 -0.000052669 -0.000464035 22 6 0.000707172 0.000195464 -0.000721962 23 6 0.000150590 -0.000419373 -0.000773317 24 1 -0.000274153 0.000469946 -0.000061470 25 6 -0.000284202 -0.000491788 0.000447995 26 1 0.000188607 0.000231838 -0.000195404 27 6 -0.000183303 0.000622476 0.000482337 28 6 -0.000134853 0.000571529 0.000378891 29 6 -0.000220051 0.000133757 0.000117421 30 1 -0.000422739 0.000220808 0.000093539 31 6 -0.001060411 -0.000471687 -0.000614623 32 6 0.000236309 -0.000339978 0.000107711 33 1 0.000172997 -0.000357520 -0.000229863 34 6 0.000887080 -0.000337357 0.000002582 35 6 0.000373520 -0.000752038 -0.000177789 36 1 0.000027993 0.000450686 -0.000148899 37 6 -0.000355509 0.000214070 0.000083228 38 1 0.000367782 -0.000138733 0.000351881 39 6 0.000640879 -0.000175003 0.000163087 40 6 0.000188355 -0.000863504 0.001032888 41 6 -0.000203240 0.000138257 0.000025619 42 1 0.000209856 0.000246243 0.000347450 43 6 0.000327857 0.001062974 -0.000048433 44 6 -0.000512693 -0.000155626 -0.000440407 45 1 -0.000101383 0.000053687 -0.000461416 46 6 -0.000690572 -0.000226739 -0.000714773 47 6 -0.000225574 0.000459179 -0.000717385 48 1 0.000171377 -0.000391539 0.000012797 49 6 0.000458480 0.000515901 0.000373346 50 1 -0.000172493 -0.000204859 -0.000181990 51 14 -0.000185683 0.000169344 0.000725566 52 1 -0.000332289 0.000095061 -0.000256352 53 1 -0.000003703 0.000165524 -0.000555456 54 1 -0.000105258 0.000353546 -0.000262186 55 1 -0.000365224 -0.000312984 -0.000193739 56 1 0.000389006 -0.000058277 -0.000170043 57 1 0.000005261 -0.000151319 -0.000555822 58 1 -0.000448101 0.000138412 0.000186974 59 1 0.000275775 0.000143434 0.000329808 60 1 0.000092986 -0.000352781 -0.000263188 61 1 0.000377790 0.000315704 -0.000212648 62 1 -0.000027275 0.000238494 0.000348660 63 1 -0.000242172 -0.000472461 0.000220802 64 1 0.000446099 -0.000137949 0.000194730 65 1 -0.000273048 -0.000141010 0.000332838 66 1 0.000015828 -0.000230061 0.000352401 67 1 0.000203621 0.000469703 0.000229602 68 6 -0.000773882 -0.000409913 0.000524842 69 1 0.000136929 -0.000112007 -0.000385367 70 1 -0.000058600 0.000414259 -0.000105105 71 1 0.000391190 -0.000054676 0.000176710 72 6 0.000768942 0.000404265 0.000530697 73 1 -0.000130204 0.000113906 -0.000384376 74 1 0.000058237 -0.000415522 -0.000102848 75 1 -0.000391091 0.000057102 0.000171952 76 6 0.000248833 0.000944543 0.000171364 77 1 -0.000358070 -0.000240811 -0.000042837 78 1 0.000187350 -0.000127578 -0.000340504 79 1 0.000090729 -0.000263984 0.000341688 80 6 -0.000263226 -0.000975745 0.000182328 81 1 -0.000183166 0.000122336 -0.000346550 82 1 -0.000085669 0.000264921 0.000337593 83 1 0.000388565 0.000226250 -0.000044203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062974 RMS 0.000389591 Leave Link 716 at Thu Jun 30 20:14:08 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329981 RMS 0.000437854 Search for a local minimum. Step number 12 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43785D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 12 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00230 0.00440 0.00444 0.00451 Eigenvalues --- 0.00458 0.00459 0.00473 0.00474 0.00484 Eigenvalues --- 0.00484 0.00506 0.00518 0.00521 0.00661 Eigenvalues --- 0.01160 0.01169 0.01235 0.01236 0.01258 Eigenvalues --- 0.01281 0.01284 0.01286 0.01343 0.01363 Eigenvalues --- 0.01368 0.01410 0.01431 0.01459 0.01479 Eigenvalues --- 0.01611 0.01687 0.01710 0.01822 0.01881 Eigenvalues --- 0.01932 0.01949 0.01967 0.02027 0.02029 Eigenvalues --- 0.02037 0.02037 0.02040 0.02040 0.02052 Eigenvalues --- 0.02054 0.02055 0.02060 0.02075 0.02081 Eigenvalues --- 0.02343 0.05417 0.06723 0.06855 0.06869 Eigenvalues --- 0.06881 0.06956 0.06987 0.06994 0.07008 Eigenvalues --- 0.07009 0.07013 0.07021 0.07049 0.07071 Eigenvalues --- 0.07091 0.07092 0.07100 0.07105 0.07106 Eigenvalues --- 0.07117 0.07129 0.07181 0.07189 0.07194 Eigenvalues --- 0.07196 0.07554 0.08333 0.09331 0.09789 Eigenvalues --- 0.13576 0.13643 0.14295 0.15297 0.15859 Eigenvalues --- 0.15906 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16022 0.16029 Eigenvalues --- 0.16041 0.16798 0.17629 0.20658 0.21106 Eigenvalues --- 0.21145 0.21858 0.22129 0.22489 0.23170 Eigenvalues --- 0.23391 0.23421 0.23458 0.23470 0.23476 Eigenvalues --- 0.23478 0.23553 0.23857 0.24882 0.24909 Eigenvalues --- 0.24922 0.24928 0.24939 0.24953 0.24963 Eigenvalues --- 0.24986 0.24991 0.24992 0.24994 0.24999 Eigenvalues --- 0.25000 0.25000 0.25072 0.25555 0.28889 Eigenvalues --- 0.29566 0.29702 0.29926 0.30058 0.30076 Eigenvalues --- 0.30159 0.30167 0.30238 0.30242 0.30428 Eigenvalues --- 0.30502 0.32483 0.32934 0.33144 0.33179 Eigenvalues --- 0.33183 0.33185 0.33210 0.33276 0.33288 Eigenvalues --- 0.33328 0.33350 0.33375 0.33377 0.33389 Eigenvalues --- 0.33403 0.33416 0.33416 0.33423 0.33424 Eigenvalues --- 0.33430 0.33431 0.33432 0.33439 0.33457 Eigenvalues --- 0.33465 0.33481 0.33485 0.33495 0.33497 Eigenvalues --- 0.33505 0.33505 0.33506 0.33521 0.33567 Eigenvalues --- 0.33932 0.33940 0.34398 0.34480 0.34484 Eigenvalues --- 0.34488 0.34534 0.34551 0.34571 0.34579 Eigenvalues --- 0.35114 0.36542 0.37461 0.38763 0.39007 Eigenvalues --- 0.39326 0.39662 0.39768 0.40230 0.41647 Eigenvalues --- 0.41995 0.42273 0.42676 0.42863 0.43527 Eigenvalues --- 0.43776 0.44026 0.44271 0.44671 0.44755 Eigenvalues --- 0.45033 0.45066 0.45163 0.45170 0.45783 Eigenvalues --- 0.45879 0.58532 0.66974 RFO step: Lambda=-1.35250710D-03 EMin= 1.88196183D-03 Quartic linear search produced a step of -0.07528. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.06078289 RMS(Int)= 0.00036672 Iteration 2 RMS(Cart)= 0.00098305 RMS(Int)= 0.00003061 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003061 ITry= 1 IFail=0 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50860 -0.00037 0.00003 -0.00562 -0.00559 3.50300 R2 3.54674 0.00016 0.00002 -0.00259 -0.00257 3.54417 R3 4.41791 0.00011 -0.00001 0.00123 0.00122 4.41913 R4 3.50862 -0.00065 0.00003 -0.00556 -0.00553 3.50308 R5 3.54674 0.00033 0.00002 -0.00262 -0.00260 3.54413 R6 4.41786 0.00053 -0.00000 0.00110 0.00109 4.41896 R7 2.68444 0.00029 0.00001 -0.00154 -0.00153 2.68291 R8 2.67811 0.00051 0.00000 -0.00026 -0.00025 2.67786 R9 2.64526 0.00066 -0.00000 0.00124 0.00123 2.64649 R10 2.86182 0.00002 0.00001 -0.00180 -0.00178 2.86004 R11 2.06032 0.00048 -0.00001 0.00185 0.00184 2.06216 R12 2.63869 0.00101 -0.00001 0.00339 0.00338 2.64206 R13 2.63885 0.00113 -0.00002 0.00385 0.00384 2.64269 R14 2.85880 -0.00040 0.00003 -0.00468 -0.00466 2.85414 R15 2.06050 0.00045 -0.00001 0.00167 0.00166 2.06216 R16 2.64514 0.00058 -0.00000 0.00111 0.00110 2.64625 R17 2.86314 0.00011 -0.00000 0.00099 0.00098 2.86412 R18 2.07398 0.00048 -0.00001 0.00185 0.00184 2.07582 R19 2.07140 0.00048 -0.00000 0.00080 0.00080 2.07219 R20 2.07564 0.00042 -0.00000 0.00092 0.00091 2.07656 R21 2.07093 0.00024 -0.00001 0.00147 0.00146 2.07238 R22 2.07248 0.00040 0.00000 0.00051 0.00051 2.07299 R23 2.07648 0.00048 -0.00001 0.00185 0.00184 2.07832 R24 2.70528 -0.00017 0.00001 -0.00173 -0.00169 2.70359 R25 2.70318 0.00183 0.00001 0.00082 0.00085 2.70402 R26 2.63300 0.00063 -0.00001 0.00186 0.00185 2.63485 R27 2.85983 -0.00017 0.00001 -0.00233 -0.00231 2.85751 R28 2.05910 0.00048 -0.00001 0.00176 0.00176 2.06085 R29 2.64756 0.00073 -0.00001 0.00240 0.00237 2.64993 R30 2.62910 0.00102 -0.00002 0.00370 0.00366 2.63276 R31 2.85411 -0.00035 0.00003 -0.00427 -0.00424 2.84987 R32 2.05905 0.00046 -0.00001 0.00178 0.00178 2.06082 R33 2.65488 0.00045 0.00000 0.00008 0.00008 2.65496 R34 2.86242 0.00021 0.00002 -0.00251 -0.00249 2.85993 R35 2.07349 0.00049 -0.00000 0.00123 0.00122 2.07472 R36 2.07212 0.00039 -0.00000 0.00062 0.00062 2.07274 R37 2.07428 0.00051 -0.00000 0.00135 0.00135 2.07563 R38 2.06574 0.00014 -0.00000 0.00066 0.00066 2.06639 R39 2.07508 0.00032 -0.00000 0.00100 0.00100 2.07607 R40 2.07071 0.00055 -0.00000 0.00118 0.00118 2.07189 R41 2.68443 0.00029 0.00001 -0.00152 -0.00151 2.68292 R42 2.67812 0.00050 0.00000 -0.00027 -0.00027 2.67785 R43 2.64527 0.00066 -0.00000 0.00124 0.00124 2.64651 R44 2.86182 0.00004 0.00001 -0.00180 -0.00178 2.86004 R45 2.06032 0.00048 -0.00001 0.00185 0.00184 2.06216 R46 2.63868 0.00104 -0.00001 0.00340 0.00338 2.64206 R47 2.63886 0.00117 -0.00002 0.00385 0.00384 2.64269 R48 2.85880 -0.00040 0.00003 -0.00468 -0.00465 2.85414 R49 2.06050 0.00045 -0.00001 0.00167 0.00166 2.06216 R50 2.64514 0.00056 -0.00000 0.00110 0.00110 2.64624 R51 2.86311 0.00043 -0.00000 0.00093 0.00093 2.86404 R52 2.07398 0.00046 -0.00001 0.00184 0.00183 2.07581 R53 2.07140 0.00048 -0.00000 0.00080 0.00080 2.07219 R54 2.07564 0.00042 -0.00000 0.00091 0.00091 2.07656 R55 2.07091 0.00049 -0.00000 0.00143 0.00142 2.07234 R56 2.07248 0.00040 0.00000 0.00052 0.00052 2.07299 R57 2.07648 0.00050 -0.00001 0.00185 0.00184 2.07831 R58 2.70527 0.00006 0.00001 -0.00175 -0.00172 2.70356 R59 2.70318 0.00194 0.00001 0.00082 0.00085 2.70403 R60 2.63300 0.00058 -0.00001 0.00186 0.00185 2.63486 R61 2.85983 -0.00016 0.00002 -0.00233 -0.00231 2.85751 R62 2.05910 0.00047 -0.00001 0.00176 0.00176 2.06085 R63 2.64756 0.00066 -0.00001 0.00241 0.00237 2.64994 R64 2.62911 0.00095 -0.00002 0.00371 0.00367 2.63278 R65 2.85411 -0.00039 0.00003 -0.00426 -0.00423 2.84988 R66 2.05905 0.00046 -0.00001 0.00179 0.00178 2.06082 R67 2.65488 0.00044 0.00000 0.00009 0.00009 2.65497 R68 2.86243 0.00016 0.00002 -0.00253 -0.00251 2.85992 R69 2.07350 0.00036 -0.00000 0.00125 0.00124 2.07475 R70 2.07212 0.00039 -0.00000 0.00062 0.00062 2.07274 R71 2.07428 0.00053 -0.00000 0.00135 0.00134 2.07563 R72 2.06574 0.00013 -0.00000 0.00066 0.00066 2.06640 R73 2.07508 0.00024 -0.00000 0.00100 0.00100 2.07608 R74 2.07071 0.00056 -0.00000 0.00118 0.00118 2.07189 R75 2.07915 0.00042 -0.00000 0.00102 0.00101 2.08016 R76 2.07308 0.00043 -0.00000 0.00085 0.00085 2.07393 R77 2.07357 0.00043 -0.00000 0.00089 0.00088 2.07445 R78 2.07915 0.00041 -0.00000 0.00102 0.00102 2.08016 R79 2.07308 0.00043 -0.00000 0.00085 0.00085 2.07394 R80 2.07357 0.00042 -0.00000 0.00089 0.00088 2.07445 R81 2.07905 0.00040 -0.00000 0.00102 0.00102 2.08006 R82 2.07197 0.00040 -0.00000 0.00080 0.00080 2.07277 R83 2.07363 0.00044 -0.00000 0.00098 0.00098 2.07461 R84 2.07197 0.00041 -0.00000 0.00080 0.00080 2.07277 R85 2.07363 0.00044 -0.00000 0.00099 0.00098 2.07461 R86 2.07905 0.00043 -0.00000 0.00101 0.00101 2.08006 A1 1.85990 0.00009 -0.00002 0.00448 0.00447 1.86437 A2 1.88457 0.00086 0.00002 -0.00160 -0.00163 1.88294 A3 1.32818 0.00076 -0.00007 0.01379 0.01372 1.34190 A4 1.85985 0.00025 -0.00002 0.00457 0.00456 1.86441 A5 1.88471 -0.00016 0.00001 -0.00135 -0.00138 1.88332 A6 1.32803 0.00157 -0.00006 0.01345 0.01338 1.34141 A7 2.08029 -0.00010 0.00001 -0.00058 -0.00057 2.07971 A8 2.12090 -0.00046 0.00002 -0.00528 -0.00525 2.11565 A9 2.07381 0.00056 -0.00003 0.00554 0.00550 2.07931 A10 2.08424 -0.00012 0.00001 -0.00270 -0.00270 2.08155 A11 2.14046 -0.00043 0.00002 -0.00318 -0.00316 2.13730 A12 2.05844 0.00055 -0.00003 0.00584 0.00581 2.06425 A13 2.06951 0.00002 0.00001 -0.00187 -0.00186 2.06765 A14 2.13333 -0.00016 -0.00001 0.00151 0.00149 2.13483 A15 2.08022 0.00014 -0.00000 0.00039 0.00039 2.08061 A16 2.05294 0.00005 0.00002 -0.00210 -0.00208 2.05086 A17 2.11436 -0.00002 -0.00001 0.00103 0.00102 2.11538 A18 2.11589 -0.00003 -0.00001 0.00107 0.00106 2.11694 A19 2.07901 0.00014 -0.00000 0.00065 0.00065 2.07966 A20 2.13475 -0.00007 -0.00001 0.00164 0.00163 2.13638 A21 2.06936 -0.00007 0.00001 -0.00226 -0.00225 2.06711 A22 2.08432 -0.00025 0.00002 -0.00319 -0.00319 2.08113 A23 2.14207 -0.00016 0.00001 -0.00175 -0.00175 2.14032 A24 2.05670 0.00041 -0.00003 0.00503 0.00500 2.06170 A25 1.95468 -0.00001 -0.00001 0.00168 0.00167 1.95635 A26 1.92342 0.00021 -0.00002 0.00349 0.00346 1.92688 A27 1.93885 0.00010 -0.00001 0.00175 0.00174 1.94058 A28 1.89006 -0.00013 0.00002 -0.00298 -0.00296 1.88710 A29 1.85946 -0.00011 0.00002 -0.00385 -0.00382 1.85564 A30 1.89500 -0.00009 0.00000 -0.00050 -0.00050 1.89450 A31 1.95974 0.00006 -0.00001 0.00251 0.00249 1.96223 A32 1.92260 0.00020 -0.00002 0.00327 0.00325 1.92585 A33 1.94900 0.00001 -0.00001 0.00059 0.00059 1.94959 A34 1.88515 -0.00009 0.00001 -0.00146 -0.00146 1.88369 A35 1.86536 -0.00011 0.00002 -0.00366 -0.00364 1.86172 A36 1.87860 -0.00009 0.00001 -0.00166 -0.00165 1.87695 A37 2.02434 -0.00233 0.00002 -0.00644 -0.00667 2.01767 A38 2.19093 0.00206 -0.00000 0.00379 0.00354 2.19447 A39 2.06612 0.00028 -0.00003 0.00475 0.00461 2.07073 A40 2.09034 0.00003 0.00003 -0.00401 -0.00393 2.08642 A41 2.13212 -0.00073 -0.00000 -0.00076 -0.00080 2.13131 A42 2.06057 0.00070 -0.00002 0.00463 0.00457 2.06513 A43 2.07057 -0.00004 0.00001 -0.00197 -0.00197 2.06860 A44 2.13291 -0.00001 -0.00002 0.00245 0.00245 2.13536 A45 2.07971 0.00005 0.00000 -0.00048 -0.00048 2.07923 A46 2.05681 0.00010 0.00001 -0.00180 -0.00183 2.05499 A47 2.10736 -0.00008 -0.00001 0.00098 0.00095 2.10831 A48 2.11874 -0.00002 -0.00001 0.00112 0.00109 2.11983 A49 2.07826 0.00013 -0.00000 0.00104 0.00103 2.07929 A50 2.14045 -0.00003 -0.00000 0.00042 0.00042 2.14087 A51 2.06447 -0.00011 0.00001 -0.00146 -0.00146 2.06301 A52 2.07812 -0.00038 0.00001 -0.00213 -0.00206 2.07606 A53 2.16397 0.00137 0.00002 -0.00057 -0.00058 2.16339 A54 2.03928 -0.00099 -0.00003 0.00268 0.00262 2.04190 A55 1.94195 -0.00011 -0.00002 0.00195 0.00194 1.94389 A56 1.92366 0.00024 -0.00002 0.00363 0.00360 1.92726 A57 1.93478 0.00010 -0.00001 0.00140 0.00139 1.93617 A58 1.88921 0.00007 -0.00000 0.00061 0.00060 1.88981 A59 1.86928 -0.00022 0.00004 -0.00681 -0.00677 1.86251 A60 1.90337 -0.00009 0.00001 -0.00112 -0.00112 1.90226 A61 1.97161 0.00044 -0.00000 0.00131 0.00130 1.97291 A62 1.92678 0.00010 -0.00001 0.00216 0.00215 1.92893 A63 1.91739 0.00006 -0.00002 0.00329 0.00326 1.92065 A64 1.85657 -0.00018 0.00001 -0.00181 -0.00180 1.85477 A65 1.89553 -0.00023 0.00000 -0.00092 -0.00092 1.89462 A66 1.89352 -0.00022 0.00002 -0.00449 -0.00447 1.88905 A67 2.08027 0.00030 0.00001 -0.00056 -0.00055 2.07972 A68 2.12093 -0.00100 0.00002 -0.00528 -0.00526 2.11567 A69 2.07381 0.00069 -0.00003 0.00552 0.00548 2.07929 A70 2.08425 -0.00022 0.00001 -0.00270 -0.00270 2.08155 A71 2.14045 -0.00033 0.00002 -0.00315 -0.00313 2.13732 A72 2.05844 0.00055 -0.00003 0.00582 0.00579 2.06423 A73 2.06952 0.00001 0.00001 -0.00187 -0.00186 2.06766 A74 2.13333 -0.00015 -0.00001 0.00152 0.00150 2.13483 A75 2.08021 0.00014 -0.00000 0.00038 0.00038 2.08059 A76 2.05294 0.00008 0.00002 -0.00210 -0.00209 2.05086 A77 2.11438 -0.00003 -0.00001 0.00103 0.00102 2.11540 A78 2.11586 -0.00005 -0.00001 0.00107 0.00106 2.11693 A79 2.07901 0.00015 -0.00000 0.00065 0.00065 2.07967 A80 2.13475 -0.00009 -0.00001 0.00163 0.00161 2.13637 A81 2.06936 -0.00006 0.00001 -0.00225 -0.00224 2.06712 A82 2.08432 -0.00031 0.00002 -0.00316 -0.00316 2.08116 A83 2.14206 -0.00016 0.00001 -0.00183 -0.00182 2.14024 A84 2.05670 0.00047 -0.00003 0.00508 0.00505 2.06175 A85 1.95467 0.00006 -0.00001 0.00169 0.00168 1.95635 A86 1.92342 0.00020 -0.00002 0.00348 0.00346 1.92688 A87 1.93885 0.00009 -0.00001 0.00176 0.00174 1.94059 A88 1.89007 -0.00015 0.00002 -0.00298 -0.00297 1.88710 A89 1.85947 -0.00013 0.00002 -0.00384 -0.00382 1.85565 A90 1.89500 -0.00008 0.00000 -0.00050 -0.00051 1.89450 A91 1.95971 0.00021 -0.00001 0.00239 0.00237 1.96209 A92 1.92261 0.00016 -0.00002 0.00332 0.00330 1.92591 A93 1.94901 -0.00002 -0.00001 0.00062 0.00061 1.94962 A94 1.88516 -0.00013 0.00001 -0.00144 -0.00144 1.88372 A95 1.86536 -0.00016 0.00002 -0.00367 -0.00365 1.86171 A96 1.87860 -0.00008 0.00001 -0.00164 -0.00163 1.87697 A97 2.02433 -0.00224 0.00002 -0.00655 -0.00677 2.01756 A98 2.19093 0.00210 -0.00000 0.00386 0.00363 2.19455 A99 2.06613 0.00017 -0.00003 0.00475 0.00461 2.07074 A100 2.09035 0.00006 0.00003 -0.00400 -0.00392 2.08643 A101 2.13210 -0.00056 -0.00000 -0.00078 -0.00082 2.13128 A102 2.06058 0.00050 -0.00002 0.00465 0.00459 2.06517 A103 2.07057 -0.00005 0.00001 -0.00197 -0.00197 2.06860 A104 2.13291 0.00000 -0.00002 0.00246 0.00245 2.13536 A105 2.07971 0.00005 0.00000 -0.00048 -0.00049 2.07922 A106 2.05681 0.00011 0.00001 -0.00181 -0.00183 2.05498 A107 2.10736 -0.00007 -0.00001 0.00098 0.00095 2.10831 A108 2.11874 -0.00004 -0.00001 0.00113 0.00110 2.11984 A109 2.07826 0.00009 -0.00000 0.00105 0.00104 2.07930 A110 2.14045 0.00004 -0.00000 0.00042 0.00043 2.14087 A111 2.06447 -0.00014 0.00001 -0.00147 -0.00147 2.06301 A112 2.07812 -0.00039 0.00001 -0.00212 -0.00206 2.07606 A113 2.16395 0.00160 0.00002 -0.00058 -0.00059 2.16337 A114 2.03929 -0.00121 -0.00003 0.00268 0.00263 2.04192 A115 1.94194 0.00000 -0.00001 0.00192 0.00191 1.94384 A116 1.92366 0.00020 -0.00002 0.00363 0.00361 1.92727 A117 1.93479 0.00005 -0.00001 0.00142 0.00141 1.93620 A118 1.88921 0.00004 -0.00000 0.00061 0.00059 1.88981 A119 1.86928 -0.00022 0.00004 -0.00681 -0.00677 1.86251 A120 1.90338 -0.00008 0.00001 -0.00112 -0.00112 1.90226 A121 1.97162 0.00039 -0.00000 0.00128 0.00128 1.97289 A122 1.92677 0.00019 -0.00001 0.00217 0.00215 1.92892 A123 1.91739 0.00002 -0.00002 0.00329 0.00326 1.92066 A124 1.85657 -0.00018 0.00001 -0.00180 -0.00179 1.85478 A125 1.89553 -0.00021 0.00000 -0.00092 -0.00092 1.89461 A126 1.89353 -0.00026 0.00002 -0.00448 -0.00446 1.88907 A127 1.67956 0.00185 -0.00001 0.00346 0.00346 1.68302 A128 1.93523 0.00008 -0.00001 0.00212 0.00211 1.93734 A129 1.94023 0.00003 -0.00001 0.00111 0.00110 1.94133 A130 1.94026 0.00005 -0.00001 0.00126 0.00125 1.94151 A131 1.87683 -0.00007 0.00001 -0.00216 -0.00215 1.87469 A132 1.87530 -0.00008 0.00001 -0.00244 -0.00243 1.87287 A133 1.89343 -0.00002 0.00000 -0.00015 -0.00015 1.89328 A134 1.93523 0.00008 -0.00001 0.00212 0.00211 1.93734 A135 1.94023 0.00003 -0.00001 0.00111 0.00110 1.94133 A136 1.94026 0.00005 -0.00001 0.00126 0.00125 1.94151 A137 1.87681 -0.00007 0.00001 -0.00217 -0.00215 1.87466 A138 1.87531 -0.00008 0.00001 -0.00244 -0.00242 1.87289 A139 1.89344 -0.00002 0.00000 -0.00015 -0.00015 1.89328 A140 1.92581 0.00020 -0.00002 0.00386 0.00383 1.92964 A141 1.94330 0.00001 -0.00001 0.00081 0.00080 1.94410 A142 1.94092 -0.00001 -0.00000 0.00048 0.00048 1.94140 A143 1.88097 -0.00008 0.00001 -0.00176 -0.00175 1.87922 A144 1.87330 -0.00012 0.00002 -0.00309 -0.00308 1.87023 A145 1.89712 -0.00001 0.00000 -0.00055 -0.00055 1.89657 A146 1.94330 0.00000 -0.00001 0.00081 0.00080 1.94410 A147 1.94092 0.00000 -0.00000 0.00047 0.00047 1.94139 A148 1.92581 0.00017 -0.00002 0.00388 0.00385 1.92966 A149 1.89712 -0.00000 0.00000 -0.00056 -0.00056 1.89656 A150 1.88097 -0.00007 0.00001 -0.00176 -0.00175 1.87922 A151 1.87330 -0.00011 0.00002 -0.00310 -0.00308 1.87022 D1 -0.95163 0.00025 -0.00005 -0.01953 -0.01957 -0.97120 D2 2.32878 0.00027 -0.00005 -0.01727 -0.01733 2.31145 D3 -2.35465 -0.00080 0.00002 -0.03527 -0.03524 -2.38989 D4 0.92576 -0.00078 0.00003 -0.03302 -0.03299 0.89277 D5 2.57809 -0.00020 0.00037 0.00128 0.00167 2.57976 D6 -0.62912 -0.00003 0.00012 0.03980 0.03986 -0.58926 D7 -1.87323 0.00088 0.00038 0.00213 0.00257 -1.87066 D8 1.20276 0.00104 0.00013 0.04064 0.04076 1.24351 D9 -2.82005 -0.00071 -0.00057 0.01579 0.01521 -2.80483 D10 1.66184 -0.00087 -0.00053 0.00693 0.00641 1.66825 D11 -0.95149 0.00049 -0.00006 -0.02060 -0.02065 -0.97214 D12 2.32881 0.00061 -0.00005 -0.01832 -0.01837 2.31043 D13 -2.35436 -0.00123 0.00000 -0.03606 -0.03604 -2.39040 D14 0.92594 -0.00111 0.00002 -0.03378 -0.03377 0.89217 D15 2.58276 -0.00078 -0.00014 -0.01283 -0.01295 2.56981 D16 -0.62476 -0.00039 -0.00035 0.02499 0.02458 -0.60018 D17 -1.86844 -0.00062 -0.00014 -0.01181 -0.01189 -1.88033 D18 1.20723 -0.00023 -0.00036 0.02601 0.02563 1.23286 D19 -2.82822 0.00118 0.00037 0.03342 0.03378 -2.79444 D20 1.65378 0.00045 0.00040 0.02460 0.02501 1.67879 D21 -3.08257 0.00016 -0.00006 0.01313 0.01307 -3.06950 D22 0.04905 0.00010 -0.00005 0.00886 0.00882 0.05788 D23 -0.07602 0.00006 -0.00006 0.01008 0.01003 -0.06600 D24 3.05560 -0.00000 -0.00005 0.00581 0.00578 3.06138 D25 3.07603 -0.00014 0.00006 -0.01179 -0.01174 3.06429 D26 -0.05012 -0.00021 0.00009 -0.01881 -0.01871 -0.06883 D27 0.07275 -0.00007 0.00006 -0.00907 -0.00903 0.06372 D28 -3.05340 -0.00014 0.00009 -0.01609 -0.01599 -3.06940 D29 -3.13501 -0.00003 0.00002 -0.00348 -0.00346 -3.13847 D30 0.02349 -0.00002 0.00003 -0.00507 -0.00502 0.01847 D31 0.01608 0.00003 0.00001 0.00064 0.00066 0.01674 D32 -3.10860 0.00004 0.00002 -0.00095 -0.00090 -3.10950 D33 1.27615 0.00007 -0.00008 0.01567 0.01559 1.29174 D34 -2.90181 0.00005 -0.00008 0.01541 0.01534 -2.88647 D35 -0.80080 0.00015 -0.00009 0.01824 0.01815 -0.78265 D36 -1.87527 0.00001 -0.00007 0.01141 0.01134 -1.86393 D37 0.22995 -0.00001 -0.00007 0.01115 0.01108 0.24104 D38 2.33096 0.00009 -0.00008 0.01398 0.01390 2.34486 D39 0.03244 -0.00003 0.00001 -0.00149 -0.00147 0.03097 D40 -3.10963 -0.00003 0.00000 -0.00048 -0.00048 -3.11011 D41 -3.09215 -0.00002 0.00002 -0.00306 -0.00302 -3.09517 D42 0.04897 -0.00002 0.00001 -0.00206 -0.00204 0.04693 D43 3.09355 0.00006 -0.00003 0.00527 0.00524 3.09879 D44 -0.03592 0.00002 -0.00002 0.00256 0.00253 -0.03338 D45 -0.04756 0.00006 -0.00002 0.00427 0.00425 -0.04331 D46 3.10615 0.00001 -0.00001 0.00156 0.00155 3.10770 D47 1.52340 0.00001 -0.00001 0.00214 0.00213 1.52553 D48 -2.67288 -0.00001 -0.00001 0.00155 0.00155 -2.67133 D49 -0.56159 0.00003 -0.00002 0.00298 0.00297 -0.55862 D50 -1.61868 0.00001 -0.00002 0.00317 0.00315 -1.61553 D51 0.46823 -0.00001 -0.00002 0.00259 0.00257 0.47080 D52 2.57951 0.00003 -0.00002 0.00402 0.00399 2.58350 D53 -0.01678 0.00005 -0.00002 0.00298 0.00295 -0.01383 D54 3.11013 0.00012 -0.00005 0.00960 0.00955 3.11967 D55 3.13687 0.00001 -0.00000 0.00026 0.00025 3.13712 D56 -0.01941 0.00007 -0.00003 0.00688 0.00684 -0.01256 D57 0.74077 0.00010 -0.00021 0.03635 0.03614 0.77691 D58 2.84256 0.00017 -0.00022 0.03842 0.03821 2.88077 D59 -1.35415 0.00020 -0.00022 0.03889 0.03868 -1.31548 D60 -2.38562 0.00004 -0.00018 0.02950 0.02931 -2.35630 D61 -0.28383 0.00011 -0.00019 0.03158 0.03138 -0.25244 D62 1.80265 0.00014 -0.00019 0.03205 0.03185 1.83450 D63 3.03615 0.00018 -0.00020 0.03170 0.03141 3.06756 D64 -0.12505 0.00022 -0.00014 0.02343 0.02324 -0.10181 D65 -0.04476 -0.00005 0.00003 -0.00392 -0.00391 -0.04867 D66 3.07722 -0.00002 0.00009 -0.01219 -0.01208 3.06514 D67 -3.02343 -0.00002 0.00020 -0.03173 -0.03164 -3.05507 D68 0.18487 0.00012 0.00021 -0.03136 -0.03124 0.15362 D69 0.05113 0.00006 -0.00005 0.00724 0.00722 0.05835 D70 -3.02376 0.00020 -0.00004 0.00761 0.00761 -3.01615 D71 3.14156 0.00001 0.00002 -0.00248 -0.00246 3.13910 D72 -0.00068 0.00002 0.00001 -0.00156 -0.00156 -0.00224 D73 0.01878 -0.00000 -0.00004 0.00551 0.00546 0.02423 D74 -3.12346 0.00001 -0.00005 0.00643 0.00635 -3.11711 D75 1.17772 -0.00014 -0.00007 0.00930 0.00922 1.18695 D76 -3.00954 0.00003 -0.00009 0.01374 0.01365 -2.99589 D77 -0.90052 0.00013 -0.00010 0.01566 0.01556 -0.88496 D78 -1.98316 -0.00012 -0.00001 0.00108 0.00106 -1.98210 D79 0.11277 0.00005 -0.00003 0.00551 0.00548 0.11825 D80 2.22178 0.00016 -0.00004 0.00743 0.00739 2.22917 D81 0.03920 -0.00001 -0.00003 0.00342 0.00340 0.04260 D82 -3.07780 -0.00011 0.00005 -0.00995 -0.00988 -3.08768 D83 -3.10304 0.00000 -0.00003 0.00434 0.00430 -3.09874 D84 0.06314 -0.00009 0.00005 -0.00902 -0.00898 0.05417 D85 3.11077 -0.00002 0.00003 -0.00425 -0.00423 3.10655 D86 -0.03225 0.00004 0.00000 0.00014 0.00016 -0.03209 D87 -0.05558 0.00008 -0.00005 0.00921 0.00914 -0.04644 D88 3.08458 0.00013 -0.00007 0.01360 0.01353 3.09811 D89 1.40488 -0.00001 0.00001 -0.00210 -0.00208 1.40280 D90 -2.79043 0.00003 0.00001 -0.00124 -0.00122 -2.79165 D91 -0.67187 0.00002 0.00001 -0.00104 -0.00103 -0.67290 D92 -1.71123 -0.00011 0.00009 -0.01590 -0.01582 -1.72705 D93 0.37664 -0.00007 0.00009 -0.01504 -0.01496 0.36168 D94 2.49520 -0.00008 0.00008 -0.01485 -0.01477 2.48043 D95 -0.01290 -0.00005 0.00003 -0.00533 -0.00531 -0.01821 D96 3.06671 -0.00009 0.00002 -0.00578 -0.00578 3.06093 D97 3.12727 0.00000 0.00001 -0.00097 -0.00096 3.12632 D98 -0.07630 -0.00004 0.00000 -0.00141 -0.00143 -0.07773 D99 -0.74895 0.00004 -0.00021 0.03552 0.03530 -0.71365 D100 1.32730 0.00016 -0.00021 0.03557 0.03536 1.36266 D101 -2.86834 -0.00000 -0.00020 0.03344 0.03324 -2.83510 D102 2.45798 0.00016 -0.00020 0.03604 0.03585 2.49383 D103 -1.74895 0.00028 -0.00020 0.03609 0.03590 -1.71305 D104 0.33860 0.00012 -0.00019 0.03397 0.03378 0.37238 D105 -3.08261 0.00023 -0.00006 0.01311 0.01306 -3.06954 D106 0.04904 0.00014 -0.00005 0.00874 0.00871 0.05775 D107 -0.07594 -0.00002 -0.00007 0.01005 0.00998 -0.06596 D108 3.05571 -0.00011 -0.00006 0.00567 0.00563 3.06134 D109 3.07605 -0.00014 0.00005 -0.01178 -0.01173 3.06432 D110 -0.05010 -0.00020 0.00008 -0.01876 -0.01866 -0.06876 D111 0.07266 0.00001 0.00006 -0.00904 -0.00899 0.06368 D112 -3.05350 -0.00005 0.00010 -0.01602 -0.01591 -3.06941 D113 -3.13502 -0.00002 0.00002 -0.00350 -0.00347 -3.13849 D114 0.02347 0.00000 0.00003 -0.00506 -0.00501 0.01846 D115 0.01605 0.00007 0.00001 0.00072 0.00075 0.01680 D116 -3.10865 0.00009 0.00003 -0.00084 -0.00079 -3.10944 D117 1.27613 0.00010 -0.00007 0.01581 0.01574 1.29187 D118 -2.90184 0.00008 -0.00007 0.01555 0.01547 -2.88636 D119 -0.80083 0.00016 -0.00009 0.01837 0.01828 -0.78254 D120 -1.87527 0.00001 -0.00007 0.01145 0.01138 -1.86389 D121 0.22995 -0.00001 -0.00007 0.01119 0.01112 0.24107 D122 2.33096 0.00007 -0.00008 0.01401 0.01393 2.34489 D123 0.03241 -0.00001 0.00001 -0.00146 -0.00144 0.03097 D124 -3.10962 -0.00003 0.00000 -0.00050 -0.00050 -3.11011 D125 -3.09219 0.00001 0.00003 -0.00301 -0.00297 -3.09516 D126 0.04897 -0.00000 0.00001 -0.00205 -0.00203 0.04695 D127 3.09359 0.00003 -0.00003 0.00524 0.00520 3.09879 D128 -0.03590 -0.00000 -0.00002 0.00253 0.00250 -0.03340 D129 -0.04757 0.00005 -0.00002 0.00427 0.00425 -0.04331 D130 3.10613 0.00002 -0.00001 0.00156 0.00155 3.10768 D131 1.52442 0.00002 -0.00001 0.00213 0.00212 1.52654 D132 -2.67189 0.00000 -0.00001 0.00154 0.00153 -2.67036 D133 -0.56060 0.00004 -0.00001 0.00296 0.00295 -0.55765 D134 -1.61763 0.00000 -0.00002 0.00313 0.00310 -1.61452 D135 0.46925 -0.00002 -0.00002 0.00254 0.00252 0.47177 D136 2.58054 0.00002 -0.00003 0.00396 0.00394 2.58448 D137 -0.01674 0.00002 -0.00002 0.00298 0.00295 -0.01379 D138 3.11017 0.00008 -0.00005 0.00956 0.00951 3.11968 D139 3.13689 -0.00001 -0.00001 0.00026 0.00025 3.13714 D140 -0.01938 0.00005 -0.00004 0.00684 0.00681 -0.01258 D141 0.74090 0.00011 -0.00021 0.03626 0.03605 0.77695 D142 2.84269 0.00019 -0.00022 0.03831 0.03810 2.88079 D143 -1.35400 0.00017 -0.00022 0.03887 0.03865 -1.31535 D144 -2.38549 0.00005 -0.00018 0.02945 0.02926 -2.35623 D145 -0.28370 0.00013 -0.00019 0.03151 0.03132 -0.25238 D146 1.80280 0.00012 -0.00019 0.03207 0.03187 1.83466 D147 3.03589 0.00037 -0.00017 0.03137 0.03111 3.06700 D148 -0.12508 0.00021 -0.00013 0.02333 0.02314 -0.10194 D149 -0.04473 -0.00007 0.00002 -0.00361 -0.00360 -0.04833 D150 3.07749 -0.00023 0.00006 -0.01166 -0.01157 3.06592 D151 -3.02319 -0.00021 0.00018 -0.03137 -0.03130 -3.05449 D152 0.18529 -0.00019 0.00017 -0.03116 -0.03108 0.15420 D153 0.05105 0.00011 -0.00004 0.00689 0.00688 0.05792 D154 -3.02367 0.00013 -0.00004 0.00709 0.00709 -3.01657 D155 -3.14159 -0.00002 0.00001 -0.00252 -0.00250 3.13910 D156 -0.00065 0.00001 0.00001 -0.00160 -0.00161 -0.00226 D157 0.01859 0.00015 -0.00002 0.00525 0.00522 0.02381 D158 -3.12365 0.00018 -0.00003 0.00617 0.00611 -3.11754 D159 1.17757 -0.00004 -0.00006 0.00924 0.00917 1.18675 D160 -3.00969 0.00015 -0.00008 0.01366 0.01358 -2.99611 D161 -0.90067 0.00021 -0.00009 0.01560 0.01551 -0.88516 D162 -1.98308 -0.00020 -0.00002 0.00124 0.00121 -1.98187 D163 0.11284 -0.00001 -0.00004 0.00566 0.00562 0.11846 D164 2.22187 0.00005 -0.00005 0.00760 0.00755 2.22941 D165 0.03915 0.00002 -0.00002 0.00324 0.00323 0.04237 D166 -3.07785 -0.00006 0.00006 -0.01008 -0.01001 -3.08786 D167 -3.10310 0.00005 -0.00003 0.00416 0.00412 -3.09898 D168 0.06309 -0.00003 0.00005 -0.00916 -0.00911 0.05398 D169 3.11076 0.00000 0.00003 -0.00408 -0.00406 3.10671 D170 -0.03225 0.00003 0.00000 0.00028 0.00030 -0.03196 D171 -0.05559 0.00008 -0.00005 0.00933 0.00927 -0.04633 D172 3.08457 0.00011 -0.00007 0.01368 0.01362 3.09819 D173 -2.79046 0.00001 0.00001 -0.00124 -0.00123 -2.79169 D174 -0.67190 0.00001 0.00001 -0.00107 -0.00106 -0.67296 D175 1.40485 -0.00001 0.00001 -0.00212 -0.00210 1.40275 D176 0.37661 -0.00007 0.00009 -0.01500 -0.01492 0.36170 D177 2.49517 -0.00007 0.00008 -0.01483 -0.01475 2.48042 D178 -1.71126 -0.00010 0.00009 -0.01588 -0.01579 -1.72706 D179 -0.01283 -0.00008 0.00003 -0.00519 -0.00518 -0.01801 D180 3.06661 0.00000 0.00003 -0.00549 -0.00549 3.06112 D181 3.12735 -0.00005 0.00000 -0.00087 -0.00087 3.12648 D182 -0.07639 0.00003 0.00001 -0.00117 -0.00117 -0.07757 D183 -0.74908 0.00009 -0.00020 0.03553 0.03533 -0.71374 D184 1.32717 0.00026 -0.00020 0.03559 0.03539 1.36256 D185 -2.86847 0.00007 -0.00019 0.03348 0.03329 -2.83518 D186 2.45803 0.00008 -0.00021 0.03590 0.03570 2.49374 D187 -1.74891 0.00025 -0.00020 0.03596 0.03576 -1.71314 D188 0.33864 0.00007 -0.00019 0.03385 0.03366 0.37230 Item Value Threshold Converged? Maximum Force 0.002330 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.273297 0.001800 NO RMS Displacement 0.060717 0.001200 NO Predicted change in Energy=-5.144138D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 20:14:10 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.30D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.735173 0.193315 0.964295 2 15 0 1.729784 -0.201133 0.961010 3 6 0 -3.326298 -0.214739 0.105197 4 6 0 -4.468572 0.593820 0.344141 5 6 0 -5.692960 0.237201 -0.234650 6 1 0 -6.561836 0.869528 -0.044814 7 6 0 -5.840440 -0.904915 -1.027468 8 6 0 -4.717508 -1.720153 -1.200895 9 1 0 -4.812468 -2.639502 -1.781071 10 6 0 -3.470145 -1.407199 -0.646745 11 6 0 -4.422091 1.826644 1.220820 12 1 0 -3.913026 2.665608 0.727218 13 6 0 -2.325352 -2.374651 -0.871709 14 1 0 -1.753031 -2.565808 0.044024 15 6 0 -1.332460 1.975906 0.542786 16 6 0 -0.643321 2.710884 1.558527 17 6 0 -0.224731 4.015305 1.299008 18 1 0 0.297003 4.561060 2.085937 19 6 0 -0.451516 4.644889 0.066700 20 6 0 -1.166262 3.940408 -0.899656 21 1 0 -1.384242 4.420802 -1.854111 22 6 0 -1.625817 2.628392 -0.696447 23 6 0 -0.379445 2.132292 2.930439 24 1 0 0.340296 1.304534 2.883981 25 6 0 -2.480805 2.023143 -1.788728 26 1 0 -2.287545 0.957941 -1.942715 27 6 0 3.317041 0.219695 0.100828 28 6 0 4.465282 -0.581183 0.337035 29 6 0 5.686448 -0.214911 -0.242552 30 1 0 6.559999 -0.841395 -0.054814 31 6 0 5.824932 0.929587 -1.033549 32 6 0 4.696063 1.737164 -1.204264 33 1 0 4.783840 2.658166 -1.782948 34 6 0 3.451598 1.414417 -0.649231 35 6 0 4.428593 -1.815775 1.211687 36 1 0 3.924977 -2.657521 0.717240 37 6 0 2.299704 2.374052 -0.871137 38 1 0 1.727277 2.559480 0.045677 39 6 0 1.338273 -1.985244 0.535484 40 6 0 0.666701 -2.730854 1.555211 41 6 0 0.256184 -4.037506 1.294012 42 1 0 -0.252144 -4.591397 2.084026 43 6 0 0.474454 -4.659264 0.056198 44 6 0 1.172195 -3.944056 -0.914706 45 1 0 1.383386 -4.417956 -1.873922 46 6 0 1.622873 -2.629152 -0.710265 47 6 0 0.412842 -2.160832 2.932588 48 1 0 -0.314385 -1.339047 2.897747 49 6 0 2.460037 -2.011263 -1.809246 50 1 0 2.255865 -0.947038 -1.955740 51 14 0 -0.004600 -0.008215 -0.595545 52 1 0 3.529210 -2.089346 -1.568991 53 1 0 2.282124 -2.534217 -2.756322 54 1 0 -2.705055 -3.335883 -1.239434 55 1 0 -1.611224 -1.993624 -1.616286 56 1 0 -3.546446 2.109219 -1.535851 57 1 0 -2.309228 2.549228 -2.735238 58 1 0 5.446402 -2.131475 1.470216 59 1 0 3.874262 -1.627373 2.141595 60 1 0 2.672040 3.338616 -1.237673 61 1 0 1.587316 1.989211 -1.615417 62 1 0 0.022882 -2.937122 3.602198 63 1 0 1.335415 -1.748203 3.362731 64 1 0 -5.437328 2.149164 1.481036 65 1 0 -3.868070 1.632718 2.149777 66 1 0 0.024346 2.902114 3.599319 67 1 0 -1.300821 1.725529 3.368664 68 6 0 -7.163306 -1.244168 -1.672515 69 1 0 -7.261911 -0.752657 -2.652513 70 1 0 -7.260113 -2.325071 -1.836018 71 1 0 -8.005358 -0.909229 -1.052976 72 6 0 7.144604 1.279321 -1.679540 73 1 0 7.245101 0.791041 -2.660962 74 1 0 7.233975 2.361268 -1.840372 75 1 0 7.989735 0.948403 -1.062041 76 6 0 0.076790 6.031896 -0.200551 77 1 0 1.142589 5.993755 -0.472962 78 1 0 -0.461083 6.512485 -1.026889 79 1 0 -0.007184 6.667866 0.690366 80 6 0 -0.044977 -6.049477 -0.211827 81 1 0 0.487616 -6.521490 -1.046486 82 1 0 0.054501 -6.688932 0.674992 83 1 0 -1.114070 -6.019226 -0.472029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1112609 0.0721599 0.0513376 Leave Link 202 at Thu Jun 30 20:14:11 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5231.0515954334 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1902571664 Hartrees. Nuclear repulsion after empirical dispersion term = 5230.8613382670 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 20:14:11 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.80D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.35D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1255222140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1127 1127 1127 1127 1127 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 20:23:02 2016, MaxMem= 2147483648 cpu: 4229.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 20:23:03 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999897 -0.001578 -0.001126 -0.014246 Ang= -1.65 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57700288142 Leave Link 401 at Thu Jun 30 20:23:25 2016, MaxMem= 2147483648 cpu: 176.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.91781945999 DIIS: error= 1.62D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91781945999 IErMin= 1 ErrMin= 1.62D-03 ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-03 BMatP= 4.32D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.16D-04 MaxDP=7.32D-03 OVMax= 1.53D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.16D-04 CP: 9.99D-01 E= -2369.92542785651 Delta-E= -0.007608396524 Rises=F Damp=F DIIS: error= 1.39D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92542785651 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-05 BMatP= 4.32D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03 Coeff-Com: 0.534D-02 0.995D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.533D-02 0.995D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.10D-03 DE=-7.61D-03 OVMax= 4.32D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.74D-05 CP: 9.99D-01 9.98D-01 E= -2369.92531157685 Delta-E= 0.000116279663 Rises=F Damp=F DIIS: error= 3.34D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92542785651 IErMin= 2 ErrMin= 1.39D-04 ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 3.44D-05 IDIUse=3 WtCom= 3.54D-01 WtEn= 6.46D-01 Coeff-Com: -0.187D-02 0.673D+00 0.329D+00 Coeff-En: 0.000D+00 0.757D+00 0.243D+00 Coeff: -0.662D-03 0.727D+00 0.274D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.49D-03 DE= 1.16D-04 OVMax= 3.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.63D-06 CP: 9.99D-01 1.00D+00 4.85D-01 E= -2369.92546241569 Delta-E= -0.000150838840 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92546241569 IErMin= 4 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 3.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.369D+00 0.153D+00 0.479D+00 Coeff: -0.141D-02 0.369D+00 0.153D+00 0.479D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.20D-04 DE=-1.51D-04 OVMax= 7.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.92515911970 Delta-E= 0.000303295983 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92515911970 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-06 BMatP= 6.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=2.20D-04 DE= 3.03D-04 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.47D-05 CP: 1.00D+00 E= -2369.92515823598 Delta-E= 0.000000883723 Rises=F Damp=F DIIS: error= 6.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92515911970 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 6.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 6.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D+00 0.500D+00 Coeff: 0.500D+00 0.500D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.95D-06 MaxDP=3.00D-04 DE= 8.84D-07 OVMax= 1.34D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.94D-06 CP: 1.00D+00 1.00D+00 E= -2369.92515781903 Delta-E= 0.000000416952 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2369.92515911970 IErMin= 1 ErrMin= 3.47D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 6.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-01 0.489D+00 0.468D+00 Coeff: 0.428D-01 0.489D+00 0.468D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=2.01D-04 DE= 4.17D-07 OVMax= 7.27D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.07D-06 CP: 1.00D+00 1.01D+00 4.62D-01 E= -2369.92516548380 Delta-E= -0.000007664776 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92516548380 IErMin= 4 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 6.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.497D-02 0.308D+00 0.331D+00 0.367D+00 Coeff: -0.497D-02 0.308D+00 0.331D+00 0.367D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.95D-07 MaxDP=8.88D-05 DE=-7.66D-06 OVMax= 1.75D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.23D-07 CP: 1.00D+00 1.01D+00 5.06D-01 4.62D-01 E= -2369.92516607648 Delta-E= -0.000000592678 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92516607648 IErMin= 5 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 5.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-02 0.157D+00 0.173D+00 0.218D+00 0.456D+00 Coeff: -0.418D-02 0.157D+00 0.173D+00 0.218D+00 0.456D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=1.05D-05 DE=-5.93D-07 OVMax= 4.39D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 1.01D+00 5.07D-01 4.67D-01 7.88D-01 E= -2369.92516608727 Delta-E= -0.000000010792 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92516608727 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 1.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.212D-02 0.630D-01 0.710D-01 0.991D-01 0.353D+00 0.416D+00 Coeff: -0.212D-02 0.630D-01 0.710D-01 0.991D-01 0.353D+00 0.416D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.89D-08 MaxDP=1.26D-05 DE=-1.08D-08 OVMax= 2.04D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.72D-08 CP: 1.00D+00 1.01D+00 5.09D-01 4.76D-01 7.72D-01 CP: 4.76D-01 E= -2369.92516609232 Delta-E= -0.000000005040 Rises=F Damp=F DIIS: error= 4.05D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92516609232 IErMin= 7 ErrMin= 4.05D-07 ErrMax= 4.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.846D-03 0.206D-01 0.238D-01 0.369D-01 0.176D+00 0.290D+00 Coeff-Com: 0.454D+00 Coeff: -0.846D-03 0.206D-01 0.238D-01 0.369D-01 0.176D+00 0.290D+00 Coeff: 0.454D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.62D-08 MaxDP=4.14D-06 DE=-5.04D-09 OVMax= 7.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.01D+00 5.08D-01 4.73D-01 7.83D-01 CP: 5.62D-01 6.11D-01 E= -2369.92516609277 Delta-E= -0.000000000452 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92516609277 IErMin= 8 ErrMin= 9.87D-08 ErrMax= 9.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-03 0.626D-02 0.735D-02 0.124D-01 0.685D-01 0.131D+00 Coeff-Com: 0.275D+00 0.500D+00 Coeff: -0.317D-03 0.626D-02 0.735D-02 0.124D-01 0.685D-01 0.131D+00 Coeff: 0.275D+00 0.500D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.96D-09 MaxDP=1.33D-06 DE=-4.52D-10 OVMax= 1.59D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 4.91D-09 CP: 1.00D+00 1.01D+00 5.09D-01 4.75D-01 7.84D-01 CP: 5.51D-01 6.48D-01 7.41D-01 E= -2369.92516609275 Delta-E= 0.000000000014 Rises=F Damp=F DIIS: error= 4.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92516609277 IErMin= 9 ErrMin= 4.45D-08 ErrMax= 4.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-03 0.185D-02 0.220D-02 0.414D-02 0.263D-01 0.557D-01 Coeff-Com: 0.136D+00 0.338D+00 0.436D+00 Coeff: -0.116D-03 0.185D-02 0.220D-02 0.414D-02 0.263D-01 0.557D-01 Coeff: 0.136D+00 0.338D+00 0.436D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=3.78D-07 DE= 1.36D-11 OVMax= 8.31D-07 SCF Done: E(RB97D) = -2369.92516609 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0032 KE= 2.362395828777D+03 PE=-1.602136749007D+04 EE= 6.058185156936D+03 Leave Link 502 at Thu Jun 30 20:29:42 2016, MaxMem= 2147483648 cpu: 2959.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 20:29:44 2016, MaxMem= 2147483648 cpu: 15.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 20:29:44 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 20:30:56 2016, MaxMem= 2147483648 cpu: 571.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 3.09773532D-03-5.77513281D-03-4.43708921D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.001250360 0.000644632 -0.000382275 2 15 0.000941580 -0.000458949 -0.000842445 3 6 -0.000701461 -0.000489510 0.000630882 4 6 0.000135488 0.000816592 0.000198518 5 6 0.000777643 -0.000160467 -0.000163971 6 1 -0.000023715 0.000068971 -0.000093945 7 6 -0.001245019 -0.000924290 0.000838693 8 6 -0.000166839 0.000745844 -0.000280132 9 1 0.000148303 -0.000072766 0.000001404 10 6 0.000060376 0.000222025 -0.000419028 11 6 0.000130530 -0.000310956 0.000177309 12 1 -0.000286164 0.000086772 -0.000334241 13 6 0.000417928 0.001038554 -0.000068287 14 1 0.000115640 0.000274482 0.000430943 15 6 0.001279907 0.000695273 0.000376359 16 6 0.000317089 -0.000287356 -0.000292247 17 6 -0.000703555 -0.000676677 0.000188147 18 1 -0.000002292 -0.000039790 -0.000081383 19 6 0.000279317 0.001495508 0.000677274 20 6 0.000309852 -0.000012370 -0.000585176 21 1 -0.000057320 -0.000007386 0.000064186 22 6 -0.000249452 -0.000079653 0.000646953 23 6 -0.000279118 -0.000190567 0.000371222 24 1 -0.000133109 0.000083716 -0.000179140 25 6 -0.000951963 0.000099166 -0.000795038 26 1 -0.000146427 -0.000344825 -0.000015042 27 6 0.000650776 0.000660035 0.000453205 28 6 -0.000065464 -0.000683042 0.000003073 29 6 -0.000798167 0.000158418 -0.000192847 30 1 0.000023071 -0.000066588 -0.000092874 31 6 0.001250423 0.000910217 0.000850285 32 6 0.000137382 -0.000742597 -0.000249433 33 1 -0.000141695 0.000072004 -0.000000029 34 6 -0.000015809 -0.000263417 -0.000505252 35 6 -0.000098731 0.000357533 0.000122905 36 1 0.000357695 -0.000080564 -0.000414416 37 6 -0.000489855 -0.000968083 -0.000015707 38 1 -0.000278186 -0.000259237 0.000261847 39 6 -0.001270350 -0.000622533 0.000545207 40 6 -0.000127116 0.000288432 -0.000537168 41 6 0.000834710 0.000644529 0.000177269 42 1 -0.000012853 0.000058159 -0.000078620 43 6 -0.000266700 -0.001502515 0.000638969 44 6 -0.000274796 0.000006492 -0.000634285 45 1 0.000052294 0.000009385 0.000064246 46 6 0.000162757 0.000141955 0.000681607 47 6 0.000388920 0.000135903 0.000313753 48 1 0.000293726 -0.000183190 -0.000305511 49 6 0.000612901 -0.000178172 -0.000603956 50 1 0.000045418 0.000269835 -0.000052540 51 14 0.000397489 -0.000278129 0.000905688 52 1 -0.000165128 0.000072774 0.000212155 53 1 0.000140690 0.000310036 -0.000161846 54 1 0.000133412 0.000236092 -0.000149521 55 1 0.000481863 0.000474924 -0.000230461 56 1 0.000036699 -0.000162078 0.000038480 57 1 -0.000133007 -0.000355104 -0.000164346 58 1 -0.000286439 -0.000145675 0.000001945 59 1 0.000019455 -0.000165332 0.000146919 60 1 -0.000137313 -0.000215864 -0.000156193 61 1 -0.000494674 -0.000464991 -0.000216624 62 1 0.000056714 0.000338346 -0.000039503 63 1 -0.000175088 0.000091578 -0.000023808 64 1 0.000289054 0.000152428 0.000001014 65 1 -0.000029466 0.000157703 0.000136628 66 1 -0.000039511 -0.000349244 -0.000042806 67 1 0.000221183 -0.000097839 -0.000013803 68 6 0.000397366 0.000250243 -0.000220193 69 1 -0.000053878 -0.000116950 -0.000172343 70 1 -0.000040511 0.000176313 0.000046059 71 1 0.000091966 -0.000005873 0.000158436 72 6 -0.000392528 -0.000251708 -0.000219409 73 1 0.000052289 0.000114830 -0.000174425 74 1 0.000040520 -0.000174203 0.000046906 75 1 -0.000094493 0.000006464 0.000156917 76 6 -0.000258297 -0.000605699 -0.000198072 77 1 -0.000170108 0.000007315 -0.000032320 78 1 0.000123148 0.000011760 -0.000113803 79 1 0.000151255 -0.000014570 0.000164490 80 6 0.000251487 0.000636650 -0.000205466 81 1 -0.000118218 -0.000010065 -0.000110814 82 1 -0.000158121 0.000014991 0.000165004 83 1 0.000174981 -0.000018057 -0.000034155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502515 RMS 0.000420303 Leave Link 716 at Thu Jun 30 20:30:56 2016, MaxMem= 2147483648 cpu: 1.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004998096 RMS 0.000862610 Search for a local minimum. Step number 13 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .86261D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 12 13 DE= 2.65D-04 DEPred=-5.14D-04 R=-5.16D-01 Trust test=-5.16D-01 RLast= 2.46D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00221 0.00341 0.00440 0.00446 0.00451 Eigenvalues --- 0.00458 0.00459 0.00474 0.00476 0.00484 Eigenvalues --- 0.00484 0.00508 0.00518 0.00521 0.01056 Eigenvalues --- 0.01158 0.01231 0.01234 0.01238 0.01279 Eigenvalues --- 0.01280 0.01285 0.01333 0.01342 0.01369 Eigenvalues --- 0.01393 0.01414 0.01429 0.01480 0.01512 Eigenvalues --- 0.01570 0.01682 0.01820 0.01871 0.01931 Eigenvalues --- 0.01942 0.01967 0.02023 0.02030 0.02036 Eigenvalues --- 0.02037 0.02040 0.02040 0.02046 0.02054 Eigenvalues --- 0.02054 0.02059 0.02072 0.02082 0.02158 Eigenvalues --- 0.02844 0.04335 0.05916 0.06746 0.06863 Eigenvalues --- 0.06876 0.06883 0.06919 0.06969 0.06988 Eigenvalues --- 0.06996 0.06997 0.06998 0.07003 0.07047 Eigenvalues --- 0.07057 0.07058 0.07072 0.07077 0.07088 Eigenvalues --- 0.07089 0.07096 0.07103 0.07158 0.07167 Eigenvalues --- 0.07167 0.07190 0.07901 0.09222 0.10073 Eigenvalues --- 0.13190 0.13671 0.14296 0.15256 0.15839 Eigenvalues --- 0.15964 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16013 0.16020 0.16029 Eigenvalues --- 0.16068 0.16683 0.17572 0.19959 0.21070 Eigenvalues --- 0.21236 0.21434 0.22478 0.22885 0.23327 Eigenvalues --- 0.23417 0.23445 0.23465 0.23475 0.23476 Eigenvalues --- 0.23487 0.23730 0.24754 0.24892 0.24922 Eigenvalues --- 0.24923 0.24935 0.24961 0.24975 0.24979 Eigenvalues --- 0.24993 0.24996 0.24998 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25256 0.27856 0.29444 Eigenvalues --- 0.29607 0.29925 0.30025 0.30058 0.30079 Eigenvalues --- 0.30167 0.30198 0.30238 0.30370 0.30502 Eigenvalues --- 0.31074 0.32403 0.32691 0.33172 0.33178 Eigenvalues --- 0.33183 0.33190 0.33232 0.33276 0.33289 Eigenvalues --- 0.33327 0.33367 0.33376 0.33383 0.33389 Eigenvalues --- 0.33406 0.33416 0.33416 0.33423 0.33424 Eigenvalues --- 0.33429 0.33430 0.33431 0.33432 0.33459 Eigenvalues --- 0.33465 0.33480 0.33485 0.33495 0.33501 Eigenvalues --- 0.33505 0.33506 0.33509 0.33555 0.33786 Eigenvalues --- 0.33912 0.33933 0.34150 0.34479 0.34483 Eigenvalues --- 0.34485 0.34489 0.34539 0.34552 0.34575 Eigenvalues --- 0.34579 0.35511 0.37637 0.38425 0.38995 Eigenvalues --- 0.39172 0.39694 0.40205 0.40476 0.42055 Eigenvalues --- 0.42164 0.42375 0.42827 0.42862 0.43726 Eigenvalues --- 0.44017 0.44184 0.44613 0.44747 0.45017 Eigenvalues --- 0.45060 0.45151 0.45165 0.45646 0.45779 Eigenvalues --- 0.46131 0.55963 0.66301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.35274827D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=T DC= -2.65D-04 SmlDif= 1.00D-05 RMS Error= 0.1636881037D-02 NUsed= 2 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.33522 0.66478 Iteration 1 RMS(Cart)= 0.07129366 RMS(Int)= 0.00047214 Iteration 2 RMS(Cart)= 0.00126872 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001726 ITry= 1 IFail=0 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50300 0.00145 0.00372 -0.00241 0.00131 3.50431 R2 3.54417 0.00079 0.00171 -0.00071 0.00100 3.54517 R3 4.41913 -0.00037 -0.00081 -0.00165 -0.00246 4.41667 R4 3.50308 0.00168 0.00368 -0.00258 0.00110 3.50418 R5 3.54413 0.00046 0.00173 -0.00084 0.00089 3.54503 R6 4.41896 -0.00086 -0.00073 -0.00155 -0.00228 4.41668 R7 2.68291 0.00067 0.00102 0.00052 0.00154 2.68446 R8 2.67786 0.00279 0.00017 0.00226 0.00243 2.68029 R9 2.64649 -0.00026 -0.00082 0.00142 0.00060 2.64709 R10 2.86004 -0.00005 0.00119 -0.00041 0.00077 2.86081 R11 2.06216 -0.00006 -0.00122 0.00162 0.00040 2.06256 R12 2.64206 -0.00091 -0.00225 0.00243 0.00018 2.64225 R13 2.64269 -0.00049 -0.00255 0.00297 0.00041 2.64310 R14 2.85414 0.00053 0.00309 -0.00208 0.00102 2.85516 R15 2.06216 -0.00009 -0.00111 0.00146 0.00036 2.06252 R16 2.64625 0.00007 -0.00073 0.00141 0.00067 2.64692 R17 2.86412 -0.00025 -0.00065 0.00107 0.00042 2.86454 R18 2.07582 0.00014 -0.00122 0.00174 0.00051 2.07633 R19 2.07219 0.00028 -0.00053 0.00157 0.00104 2.07323 R20 2.07656 0.00013 -0.00061 0.00136 0.00075 2.07731 R21 2.07238 0.00030 -0.00097 0.00165 0.00068 2.07306 R22 2.07299 0.00028 -0.00034 0.00129 0.00095 2.07394 R23 2.07832 -0.00034 -0.00122 0.00156 0.00034 2.07865 R24 2.70359 0.00119 0.00113 -0.00011 0.00101 2.70459 R25 2.70402 0.00064 -0.00056 0.00289 0.00232 2.70635 R26 2.63485 -0.00000 -0.00123 0.00180 0.00056 2.63542 R27 2.85751 0.00001 0.00154 -0.00093 0.00061 2.85812 R28 2.06085 -0.00003 -0.00117 0.00160 0.00043 2.06128 R29 2.64993 -0.00076 -0.00157 0.00170 0.00013 2.65005 R30 2.63276 -0.00029 -0.00243 0.00296 0.00053 2.63330 R31 2.84987 0.00064 0.00282 -0.00167 0.00115 2.85102 R32 2.06082 -0.00007 -0.00118 0.00155 0.00037 2.06120 R33 2.65496 -0.00019 -0.00006 0.00066 0.00061 2.65557 R34 2.85993 -0.00026 0.00166 -0.00077 0.00089 2.86081 R35 2.07472 0.00017 -0.00081 0.00172 0.00091 2.07562 R36 2.07274 0.00025 -0.00041 0.00130 0.00089 2.07363 R37 2.07563 0.00009 -0.00090 0.00163 0.00073 2.07636 R38 2.06639 -0.00024 -0.00044 0.00064 0.00021 2.06660 R39 2.07607 0.00001 -0.00066 0.00111 0.00044 2.07652 R40 2.07189 0.00032 -0.00078 0.00185 0.00107 2.07296 R41 2.68292 0.00055 0.00101 0.00045 0.00146 2.68438 R42 2.67785 0.00282 0.00018 0.00226 0.00245 2.68030 R43 2.64651 -0.00026 -0.00082 0.00141 0.00059 2.64710 R44 2.86004 -0.00010 0.00119 -0.00043 0.00076 2.86079 R45 2.06216 -0.00006 -0.00122 0.00162 0.00040 2.06256 R46 2.64206 -0.00094 -0.00225 0.00244 0.00018 2.64224 R47 2.64269 -0.00052 -0.00255 0.00299 0.00043 2.64313 R48 2.85414 0.00053 0.00309 -0.00208 0.00102 2.85516 R49 2.06216 -0.00009 -0.00111 0.00147 0.00036 2.06252 R50 2.64624 0.00009 -0.00073 0.00141 0.00068 2.64692 R51 2.86404 -0.00052 -0.00062 0.00119 0.00057 2.86461 R52 2.07581 0.00020 -0.00122 0.00176 0.00054 2.07636 R53 2.07219 0.00028 -0.00053 0.00157 0.00104 2.07323 R54 2.07656 0.00014 -0.00061 0.00136 0.00076 2.07731 R55 2.07234 0.00007 -0.00095 0.00172 0.00077 2.07311 R56 2.07299 0.00026 -0.00034 0.00128 0.00093 2.07393 R57 2.07831 -0.00035 -0.00122 0.00157 0.00035 2.07867 R58 2.70356 0.00083 0.00114 -0.00015 0.00099 2.70454 R59 2.70403 0.00036 -0.00057 0.00279 0.00221 2.70624 R60 2.63486 0.00004 -0.00123 0.00178 0.00055 2.63540 R61 2.85751 -0.00002 0.00154 -0.00094 0.00060 2.85811 R62 2.06085 -0.00002 -0.00117 0.00160 0.00043 2.06128 R63 2.64994 -0.00059 -0.00158 0.00175 0.00018 2.65012 R64 2.63278 -0.00019 -0.00244 0.00296 0.00053 2.63331 R65 2.84988 0.00066 0.00281 -0.00170 0.00111 2.85099 R66 2.06082 -0.00007 -0.00118 0.00155 0.00037 2.06119 R67 2.65497 -0.00021 -0.00006 0.00064 0.00058 2.65555 R68 2.85992 -0.00008 0.00167 -0.00068 0.00098 2.86090 R69 2.07475 0.00036 -0.00083 0.00174 0.00091 2.07565 R70 2.07274 0.00025 -0.00041 0.00130 0.00089 2.07363 R71 2.07563 0.00006 -0.00089 0.00163 0.00073 2.07636 R72 2.06640 -0.00021 -0.00044 0.00064 0.00020 2.06660 R73 2.07608 0.00019 -0.00066 0.00117 0.00050 2.07658 R74 2.07189 0.00030 -0.00079 0.00184 0.00106 2.07294 R75 2.08016 0.00019 -0.00067 0.00143 0.00076 2.08092 R76 2.07393 0.00017 -0.00057 0.00138 0.00081 2.07475 R77 2.07445 0.00017 -0.00059 0.00139 0.00080 2.07526 R78 2.08016 0.00019 -0.00068 0.00143 0.00075 2.08092 R79 2.07394 0.00017 -0.00057 0.00138 0.00081 2.07475 R80 2.07445 0.00017 -0.00059 0.00139 0.00080 2.07525 R81 2.08006 0.00017 -0.00068 0.00139 0.00071 2.08078 R82 2.07277 0.00016 -0.00053 0.00130 0.00077 2.07354 R83 2.07461 0.00018 -0.00065 0.00146 0.00081 2.07541 R84 2.07277 0.00015 -0.00053 0.00130 0.00077 2.07354 R85 2.07461 0.00018 -0.00065 0.00146 0.00080 2.07542 R86 2.08006 0.00017 -0.00067 0.00142 0.00075 2.08081 A1 1.86437 0.00303 -0.00297 0.00723 0.00427 1.86864 A2 1.88294 0.00304 0.00108 0.00591 0.00703 1.88998 A3 1.34190 -0.00381 -0.00912 0.00176 -0.00737 1.33453 A4 1.86441 0.00215 -0.00303 0.00636 0.00333 1.86774 A5 1.88332 0.00408 0.00092 0.00580 0.00675 1.89007 A6 1.34141 -0.00408 -0.00890 0.00309 -0.00581 1.33560 A7 2.07971 -0.00293 0.00038 -0.00243 -0.00207 2.07764 A8 2.11565 0.00439 0.00349 -0.00143 0.00204 2.11768 A9 2.07931 -0.00152 -0.00366 0.00217 -0.00149 2.07782 A10 2.08155 0.00116 0.00179 -0.00052 0.00128 2.08283 A11 2.13730 -0.00047 0.00210 -0.00225 -0.00015 2.13715 A12 2.06425 -0.00069 -0.00386 0.00273 -0.00113 2.06312 A13 2.06765 0.00027 0.00124 -0.00036 0.00087 2.06853 A14 2.13483 -0.00035 -0.00099 -0.00040 -0.00139 2.13343 A15 2.08061 0.00008 -0.00026 0.00075 0.00049 2.08109 A16 2.05086 0.00056 0.00138 0.00010 0.00148 2.05234 A17 2.11538 -0.00027 -0.00068 -0.00004 -0.00072 2.11466 A18 2.11694 -0.00029 -0.00070 -0.00006 -0.00076 2.11618 A19 2.07966 -0.00030 -0.00043 0.00051 0.00008 2.07974 A20 2.13638 0.00031 -0.00108 0.00049 -0.00059 2.13579 A21 2.06711 -0.00001 0.00150 -0.00100 0.00050 2.06761 A22 2.08113 -0.00018 0.00212 -0.00187 0.00025 2.08138 A23 2.14032 0.00322 0.00116 0.00127 0.00242 2.14274 A24 2.06170 -0.00304 -0.00333 0.00059 -0.00275 2.05895 A25 1.95635 -0.00052 -0.00111 -0.00024 -0.00135 1.95500 A26 1.92688 -0.00011 -0.00230 0.00203 -0.00027 1.92661 A27 1.94058 -0.00004 -0.00115 0.00105 -0.00010 1.94048 A28 1.88710 0.00035 0.00197 -0.00119 0.00078 1.88789 A29 1.85564 0.00025 0.00254 -0.00169 0.00085 1.85649 A30 1.89450 0.00009 0.00033 -0.00016 0.00018 1.89468 A31 1.96223 -0.00011 -0.00165 0.00144 -0.00021 1.96202 A32 1.92585 -0.00028 -0.00216 0.00157 -0.00059 1.92526 A33 1.94959 -0.00000 -0.00039 0.00008 -0.00030 1.94928 A34 1.88369 0.00005 0.00097 -0.00100 -0.00003 1.88366 A35 1.86172 0.00049 0.00242 -0.00092 0.00150 1.86322 A36 1.87695 -0.00013 0.00110 -0.00141 -0.00031 1.87664 A37 2.01767 -0.00003 0.00444 -0.00748 -0.00297 2.01470 A38 2.19447 0.00101 -0.00235 0.00549 0.00320 2.19767 A39 2.07073 -0.00101 -0.00306 0.00201 -0.00103 2.06970 A40 2.08642 0.00058 0.00261 -0.00104 0.00154 2.08796 A41 2.13131 0.00071 0.00053 -0.00127 -0.00072 2.13059 A42 2.06513 -0.00129 -0.00304 0.00233 -0.00069 2.06444 A43 2.06860 0.00024 0.00131 -0.00051 0.00080 2.06940 A44 2.13536 -0.00032 -0.00163 0.00038 -0.00126 2.13410 A45 2.07923 0.00008 0.00032 0.00013 0.00046 2.07969 A46 2.05499 0.00040 0.00121 0.00016 0.00138 2.05637 A47 2.10831 -0.00018 -0.00063 -0.00013 -0.00074 2.10757 A48 2.11983 -0.00023 -0.00072 0.00001 -0.00069 2.11914 A49 2.07929 -0.00010 -0.00069 0.00093 0.00024 2.07954 A50 2.14087 0.00012 -0.00028 -0.00009 -0.00038 2.14049 A51 2.06301 -0.00002 0.00097 -0.00083 0.00014 2.06316 A52 2.07606 0.00025 0.00137 -0.00101 0.00033 2.07638 A53 2.16339 0.00150 0.00039 0.00326 0.00364 2.16703 A54 2.04190 -0.00172 -0.00174 -0.00174 -0.00348 2.03843 A55 1.94389 -0.00014 -0.00129 -0.00003 -0.00132 1.94257 A56 1.92726 -0.00031 -0.00239 0.00220 -0.00019 1.92707 A57 1.93617 -0.00011 -0.00092 0.00050 -0.00042 1.93574 A58 1.88981 0.00020 -0.00040 0.00133 0.00094 1.89075 A59 1.86251 0.00022 0.00450 -0.00388 0.00062 1.86313 A60 1.90226 0.00016 0.00074 -0.00029 0.00045 1.90271 A61 1.97291 -0.00012 -0.00087 0.00149 0.00062 1.97354 A62 1.92893 -0.00001 -0.00143 0.00121 -0.00021 1.92872 A63 1.92065 -0.00039 -0.00217 0.00093 -0.00124 1.91942 A64 1.85477 0.00027 0.00120 -0.00020 0.00100 1.85576 A65 1.89462 0.00014 0.00061 -0.00087 -0.00026 1.89435 A66 1.88905 0.00015 0.00297 -0.00282 0.00015 1.88921 A67 2.07972 -0.00343 0.00036 -0.00239 -0.00204 2.07768 A68 2.11567 0.00500 0.00350 -0.00142 0.00205 2.11772 A69 2.07929 -0.00161 -0.00365 0.00228 -0.00138 2.07791 A70 2.08155 0.00128 0.00180 -0.00053 0.00128 2.08283 A71 2.13732 -0.00068 0.00208 -0.00233 -0.00025 2.13707 A72 2.06423 -0.00060 -0.00385 0.00283 -0.00102 2.06321 A73 2.06766 0.00029 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-0.00926 0.01279 0.00353 2.34842 D123 0.03097 0.00005 0.00096 -0.00037 0.00059 0.03155 D124 -3.11011 -0.00003 0.00033 -0.00262 -0.00229 -3.11241 D125 -3.09516 0.00003 0.00198 0.00066 0.00262 -3.09254 D126 0.04695 -0.00005 0.00135 -0.00160 -0.00026 0.04669 D127 3.09879 -0.00022 -0.00346 -0.00030 -0.00375 3.09504 D128 -0.03340 -0.00005 -0.00166 -0.00101 -0.00267 -0.03606 D129 -0.04331 -0.00014 -0.00283 0.00195 -0.00087 -0.04418 D130 3.10768 0.00003 -0.00103 0.00125 0.00022 3.10790 D131 1.52654 0.00006 -0.00141 0.00507 0.00365 1.53019 D132 -2.67036 0.00008 -0.00102 0.00475 0.00373 -2.66663 D133 -0.55765 0.00004 -0.00196 0.00547 0.00350 -0.55414 D134 -1.61452 -0.00002 -0.00206 0.00273 0.00067 -1.61386 D135 0.47177 -0.00000 -0.00167 0.00241 0.00074 0.47251 D136 2.58448 -0.00004 -0.00262 0.00313 0.00051 2.58499 D137 -0.01379 -0.00013 -0.00196 0.00177 -0.00018 -0.01397 D138 3.11968 -0.00062 -0.00632 -0.00125 -0.00757 3.11211 D139 3.13714 0.00004 -0.00017 0.00106 0.00090 3.13804 D140 -0.01258 -0.00045 -0.00453 -0.00197 -0.00649 -0.01906 D141 0.77695 -0.00006 -0.02397 0.03416 0.01019 0.78714 D142 2.88079 -0.00027 -0.02533 0.03498 0.00964 2.89044 D143 -1.31535 -0.00060 -0.02570 0.03415 0.00844 -1.30690 D144 -2.35623 0.00047 -0.01945 0.03732 0.01787 -2.33836 D145 -0.25238 0.00026 -0.02082 0.03813 0.01732 -0.23506 D146 1.83466 -0.00007 -0.02118 0.03730 0.01612 1.85078 D147 3.06700 -0.00049 -0.02068 0.00962 -0.01098 3.05602 D148 -0.10194 -0.00018 -0.01538 0.01098 -0.00434 -0.10628 D149 -0.04833 0.00034 0.00239 0.00497 0.00736 -0.04097 D150 3.06592 0.00065 0.00769 0.00633 0.01400 3.07992 D151 -3.05449 0.00044 0.02081 -0.00945 0.01145 -3.04304 D152 0.15420 0.00020 0.02066 -0.01584 0.00490 0.15910 D153 0.05792 -0.00049 -0.00457 -0.00449 -0.00908 0.04884 D154 -3.01657 -0.00073 -0.00471 -0.01088 -0.01564 -3.03221 D155 3.13910 0.00004 0.00166 -0.00113 0.00054 3.13963 D156 -0.00226 0.00004 0.00107 -0.00166 -0.00058 -0.00283 D157 0.02381 -0.00028 -0.00347 -0.00238 -0.00585 0.01796 D158 -3.11754 -0.00028 -0.00406 -0.00292 -0.00696 -3.12450 D159 1.18675 -0.00020 -0.00610 -0.00046 -0.00655 1.18020 D160 -2.99611 -0.00028 -0.00903 0.00266 -0.00637 -3.00248 D161 -0.88516 -0.00027 -0.01031 0.00417 -0.00614 -0.89129 D162 -1.98187 0.00012 -0.00081 0.00084 0.00003 -1.98184 D163 0.11846 0.00005 -0.00373 0.00395 0.00021 0.11867 D164 2.22941 0.00006 -0.00502 0.00547 0.00045 2.22986 D165 0.04237 -0.00023 -0.00214 -0.00219 -0.00434 0.03803 D166 -3.08786 -0.00004 0.00665 -0.00709 -0.00045 -3.08830 D167 -3.09898 -0.00022 -0.00274 -0.00273 -0.00547 -3.10444 D168 0.05398 -0.00004 0.00606 -0.00763 -0.00157 0.05241 D169 3.10671 0.00030 0.00270 0.00344 0.00614 3.11285 D170 -0.03196 0.00006 -0.00020 0.00269 0.00248 -0.02948 D171 -0.04633 0.00011 -0.00616 0.00837 0.00222 -0.04411 D172 3.09819 -0.00013 -0.00905 0.00762 -0.00145 3.09675 D173 -2.79169 -0.00009 0.00082 -0.00721 -0.00640 -2.79808 D174 -0.67296 -0.00016 0.00071 -0.00744 -0.00674 -0.67970 D175 1.40275 -0.00011 0.00140 -0.00790 -0.00651 1.39624 D176 0.36170 0.00010 0.00992 -0.01229 -0.00237 0.35932 D177 2.48042 0.00003 0.00981 -0.01252 -0.00271 2.47771 D178 -1.72706 0.00008 0.01050 -0.01298 -0.00248 -1.72954 D179 -0.01801 0.00027 0.00345 0.00073 0.00420 -0.01381 D180 3.06112 0.00057 0.00365 0.00686 0.01052 3.07165 D181 3.12648 0.00003 0.00058 -0.00001 0.00057 3.12705 D182 -0.07757 0.00033 0.00078 0.00611 0.00689 -0.07067 D183 -0.71374 0.00002 -0.02349 0.04105 0.01756 -0.69618 D184 1.36256 0.00016 -0.02353 0.04239 0.01887 1.38143 D185 -2.83518 0.00012 -0.02213 0.04025 0.01813 -2.81705 D186 2.49374 -0.00026 -0.02374 0.03476 0.01102 2.50475 D187 -1.71314 -0.00012 -0.02377 0.03610 0.01232 -1.70082 D188 0.37230 -0.00017 -0.02238 0.03396 0.01158 0.38389 Item Value Threshold Converged? Maximum Force 0.004998 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.319001 0.001800 NO RMS Displacement 0.071668 0.001200 NO Predicted change in Energy=-5.714674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 20:30:59 2016, MaxMem= 2147483648 cpu: 16.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.65D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.744746 0.206298 0.949812 2 15 0 1.706831 -0.235108 0.950211 3 6 0 -3.355033 -0.144218 0.099571 4 6 0 -4.457775 0.721917 0.327040 5 6 0 -5.701583 0.412357 -0.238026 6 1 0 -6.538430 1.089755 -0.058866 7 6 0 -5.907575 -0.740467 -1.001945 8 6 0 -4.827361 -1.614915 -1.159268 9 1 0 -4.971681 -2.544133 -1.713313 10 6 0 -3.562446 -1.348973 -0.619635 11 6 0 -4.348919 1.969268 1.177974 12 1 0 -3.807019 2.773831 0.661961 13 6 0 -2.473189 -2.384474 -0.817260 14 1 0 -1.917562 -2.588631 0.106346 15 6 0 -1.273910 1.973181 0.530401 16 6 0 -0.580090 2.685295 1.559900 17 6 0 -0.096575 3.968343 1.305108 18 1 0 0.427475 4.496249 2.102916 19 6 0 -0.261165 4.597586 0.062714 20 6 0 -0.973634 3.916187 -0.922106 21 1 0 -1.136935 4.396213 -1.887827 22 6 0 -1.494362 2.625909 -0.725131 23 6 0 -0.372424 2.102108 2.939857 24 1 0 0.309681 1.241691 2.910901 25 6 0 -2.322465 2.044943 -1.851431 26 1 0 -2.173895 0.969380 -1.981995 27 6 0 3.304517 0.173088 0.102080 28 6 0 4.433895 -0.660305 0.320745 29 6 0 5.666701 -0.307391 -0.243025 30 1 0 6.524426 -0.959994 -0.070697 31 6 0 5.835650 0.857719 -0.997331 32 6 0 4.728433 1.699262 -1.146293 33 1 0 4.842918 2.637046 -1.692824 34 6 0 3.473134 1.389507 -0.607582 35 6 0 4.364695 -1.918163 1.160268 36 1 0 3.846841 -2.734141 0.637503 37 6 0 2.351711 2.391950 -0.795823 38 1 0 1.791659 2.572155 0.130121 39 6 0 1.299829 -2.016611 0.526208 40 6 0 0.587599 -2.741569 1.533901 41 6 0 0.150598 -4.039451 1.270408 42 1 0 -0.388959 -4.576836 2.051374 43 6 0 0.380582 -4.671684 0.039935 44 6 0 1.111715 -3.976996 -0.921654 45 1 0 1.326538 -4.458814 -1.876331 46 6 0 1.588045 -2.671270 -0.714441 47 6 0 0.310136 -2.155269 2.900197 48 1 0 -0.394838 -1.315258 2.838134 49 6 0 2.446833 -2.075980 -1.809922 50 1 0 2.275933 -1.005583 -1.954843 51 14 0 -0.022330 -0.042160 -0.610334 52 1 0 3.512659 -2.188381 -1.567196 53 1 0 2.254455 -2.591521 -2.758879 54 1 0 -2.905828 -3.330395 -1.167294 55 1 0 -1.735454 -2.060527 -1.566093 56 1 0 -3.394092 2.187077 -1.654264 57 1 0 -2.077201 2.547969 -2.794900 58 1 0 5.374280 -2.262533 1.416760 59 1 0 3.807329 -1.743943 2.091598 60 1 0 2.754069 3.353343 -1.139744 61 1 0 1.623044 2.050565 -1.545798 62 1 0 -0.118192 -2.917012 3.563812 63 1 0 1.231187 -1.762895 3.352952 64 1 0 -5.347145 2.342005 1.439229 65 1 0 -3.795950 1.769444 2.106780 66 1 0 0.052046 2.856492 3.614270 67 1 0 -1.321193 1.740065 3.359430 68 6 0 -7.249881 -1.031765 -1.631343 69 1 0 -7.329639 -0.562632 -2.624388 70 1 0 -7.400542 -2.111126 -1.764321 71 1 0 -8.070807 -0.638774 -1.016824 72 6 0 7.167366 1.196021 -1.625712 73 1 0 7.260009 0.738700 -2.623138 74 1 0 7.284478 2.280690 -1.748950 75 1 0 8.000958 0.822926 -1.015866 76 6 0 0.334414 5.959119 -0.197425 77 1 0 1.406794 5.873319 -0.432071 78 1 0 -0.154243 6.453767 -1.046273 79 1 0 0.246066 6.606637 0.685238 80 6 0 -0.166538 -6.050937 -0.232892 81 1 0 0.368239 -6.537154 -1.058488 82 1 0 -0.094775 -6.690103 0.657331 83 1 0 -1.230946 -5.996495 -0.509525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121159 0.0721541 0.0513317 Leave Link 202 at Thu Jun 30 20:30:59 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5234.7459618332 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1909263993 Hartrees. Nuclear repulsion after empirical dispersion term = 5234.5550354339 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 20:31:00 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.86D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 8.56D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1137274518 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1132 1132 1132 1132 1132 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 20:39:14 2016, MaxMem= 2147483648 cpu: 3936.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 20:39:15 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999924 -0.001162 0.001079 0.012241 Ang= -1.41 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57443008997 Leave Link 401 at Thu Jun 30 20:39:37 2016, MaxMem= 2147483648 cpu: 177.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.91491912908 DIIS: error= 2.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.91491912908 IErMin= 1 ErrMin= 2.02D-03 ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-03 BMatP= 6.23D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.423 Goal= None Shift= 0.000 GapD= 0.423 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.23D-04 MaxDP=6.41D-03 OVMax= 1.66D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 1.00D+00 E= -2369.92556585400 Delta-E= -0.010646724925 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92556585400 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 6.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.108D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D-01 0.989D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.13D-05 MaxDP=2.61D-03 DE=-1.06D-02 OVMax= 9.13D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.12D-05 CP: 1.00D+00 9.76D-01 E= -2369.92513123785 Delta-E= 0.000434616155 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92556585400 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-04 BMatP= 7.46D-05 IDIUse=3 WtCom= 3.22D-01 WtEn= 6.78D-01 Coeff-Com: -0.158D-02 0.714D+00 0.287D+00 Coeff-En: 0.000D+00 0.797D+00 0.203D+00 Coeff: -0.508D-03 0.770D+00 0.230D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.76D-05 MaxDP=1.42D-03 DE= 4.35D-04 OVMax= 5.50D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.98D-06 CP: 1.00D+00 9.90D-01 4.73D-01 E= -2369.92564201144 Delta-E= -0.000510773595 Rises=F Damp=F DIIS: error= 5.14D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92564201144 IErMin= 4 ErrMin= 5.14D-05 ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.399D+00 0.934D-01 0.509D+00 Coeff: -0.150D-02 0.399D+00 0.934D-01 0.509D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=5.43D-04 DE=-5.11D-04 OVMax= 1.28D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.92518103401 Delta-E= 0.000460977435 Rises=F Damp=F DIIS: error= 3.34D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92518103401 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=5.43D-04 DE= 4.61D-04 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -2369.92517538358 Delta-E= 0.000005650423 Rises=F Damp=F DIIS: error= 8.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92518103401 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D+00 0.421D+00 Coeff: 0.579D+00 0.421D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=3.27D-04 DE= 5.65D-06 OVMax= 1.43D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 9.86D-01 E= -2369.92518280340 Delta-E= -0.000007419812 Rises=F Damp=F DIIS: error= 6.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92518280340 IErMin= 1 ErrMin= 3.34D-05 ErrMax= 6.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 7.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.674D-01 0.386D+00 0.547D+00 Coeff: 0.674D-01 0.386D+00 0.547D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=1.80D-04 DE=-7.42D-06 OVMax= 8.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 1.00D+00 5.89D-01 E= -2369.92518784173 Delta-E= -0.000005038337 Rises=F Damp=F DIIS: error= 2.69D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92518784173 IErMin= 4 ErrMin= 2.69D-05 ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 5.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-02 0.250D+00 0.415D+00 0.340D+00 Coeff: -0.493D-02 0.250D+00 0.415D+00 0.340D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.25D-04 DE=-5.04D-06 OVMax= 3.77D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.01D+00 6.22D-01 3.91D-01 E= -2369.92518916331 Delta-E= -0.000001321578 Rises=F Damp=F DIIS: error= 3.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92518916331 IErMin= 5 ErrMin= 3.88D-06 ErrMax= 3.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 1.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-02 0.128D+00 0.217D+00 0.199D+00 0.460D+00 Coeff: -0.521D-02 0.128D+00 0.217D+00 0.199D+00 0.460D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=1.26D-05 DE=-1.32D-06 OVMax= 5.88D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 1.01D+00 6.25D-01 4.02D-01 7.79D-01 E= -2369.92518918172 Delta-E= -0.000000018412 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92518918172 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.484D-01 0.829D-01 0.835D-01 0.322D+00 0.466D+00 Coeff: -0.255D-02 0.484D-01 0.829D-01 0.835D-01 0.322D+00 0.466D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=6.28D-06 DE=-1.84D-08 OVMax= 1.87D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.01D+00 6.25D-01 4.05D-01 7.78D-01 CP: 6.84D-01 E= -2369.92518918586 Delta-E= -0.000000004134 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92518918586 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-10 BMatP= 4.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.182D-01 0.314D-01 0.338D-01 0.164D+00 0.320D+00 Coeff-Com: 0.434D+00 Coeff: -0.111D-02 0.182D-01 0.314D-01 0.338D-01 0.164D+00 0.320D+00 Coeff: 0.434D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.87D-08 MaxDP=2.92D-06 DE=-4.13D-09 OVMax= 7.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.01D+00 6.24D-01 4.05D-01 7.89D-01 CP: 6.97D-01 6.21D-01 E= -2369.92518918642 Delta-E= -0.000000000566 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92518918642 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-11 BMatP= 5.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.403D-03 0.522D-02 0.901D-02 0.104D-01 0.628D-01 0.148D+00 Coeff-Com: 0.309D+00 0.456D+00 Coeff: -0.403D-03 0.522D-02 0.901D-02 0.104D-01 0.628D-01 0.148D+00 Coeff: 0.309D+00 0.456D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.11D-06 DE=-5.66D-10 OVMax= 3.25D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.35D-09 CP: 1.00D+00 1.01D+00 6.25D-01 4.06D-01 7.88D-01 CP: 7.08D-01 6.80D-01 6.27D-01 E= -2369.92518918639 Delta-E= 0.000000000032 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92518918642 IErMin= 9 ErrMin= 4.74D-08 ErrMax= 4.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-12 BMatP= 9.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-03 0.118D-02 0.204D-02 0.257D-02 0.202D-01 0.560D-01 Coeff-Com: 0.142D+00 0.280D+00 0.496D+00 Coeff: -0.128D-03 0.118D-02 0.204D-02 0.257D-02 0.202D-01 0.560D-01 Coeff: 0.142D+00 0.280D+00 0.496D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=4.13D-09 MaxDP=4.87D-07 DE= 3.18D-11 OVMax= 9.79D-07 SCF Done: E(RB97D) = -2369.92518919 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0032 KE= 2.362341889108D+03 PE=-1.602868785925D+04 EE= 6.061865745520D+03 Leave Link 502 at Thu Jun 30 20:45:52 2016, MaxMem= 2147483648 cpu: 2944.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 20:45:54 2016, MaxMem= 2147483648 cpu: 14.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 20:45:54 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 20:47:07 2016, MaxMem= 2147483648 cpu: 576.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.10634451D-02 2.88173860D-02-4.31009556D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000383333 0.000808386 -0.001407189 2 15 0.000175830 -0.000499895 -0.000597562 3 6 -0.000329232 -0.000953919 -0.000154887 4 6 -0.000062738 -0.000047594 -0.000902836 5 6 0.000260551 0.000059559 -0.000215420 6 1 -0.000202106 0.000142271 -0.000068107 7 6 -0.000902464 -0.000614340 0.000685357 8 6 0.000075631 0.000144332 -0.000004093 9 1 0.000134543 -0.000202183 0.000094735 10 6 0.000283392 0.000105192 -0.000203041 11 6 0.000240948 -0.000375440 0.000050871 12 1 0.000022734 0.000164171 -0.000017747 13 6 -0.000087986 0.000078508 -0.000326774 14 1 -0.000105986 -0.000078869 0.000277809 15 6 0.000139098 0.000026207 -0.000486777 16 6 0.000349244 -0.000567748 -0.000236761 17 6 0.000192239 -0.000124333 0.000467729 18 1 0.000034988 0.000136077 -0.000212367 19 6 0.000832688 0.001101480 0.000118666 20 6 0.000086806 -0.000358871 0.000132879 21 1 -0.000154793 -0.000022752 0.000248898 22 6 -0.000822166 0.000014727 0.000931158 23 6 -0.000089329 -0.000131281 0.000445198 24 1 0.000086436 -0.000234473 -0.000184216 25 6 0.000844367 0.000743745 0.000022245 26 1 0.000283957 -0.000019805 -0.000047464 27 6 0.000165950 0.000457806 0.000603455 28 6 -0.000226033 -0.000426914 -0.000235196 29 6 -0.000227082 0.000008012 -0.000121108 30 1 0.000202449 -0.000132690 -0.000089894 31 6 0.000911131 0.000564632 0.000653492 32 6 -0.000192891 -0.000059946 0.000053284 33 1 -0.000137526 0.000195424 0.000091633 34 6 0.000016899 -0.000301746 -0.000299061 35 6 -0.000508161 0.000171203 0.000295368 36 1 -0.000363203 -0.000341306 0.000352160 37 6 -0.000319946 0.000446564 -0.000150875 38 1 -0.000769944 0.000304579 -0.000425060 39 6 0.000080747 -0.000692537 -0.000579755 40 6 0.000049136 0.000341893 -0.000083179 41 6 0.000465037 0.000300455 -0.000122382 42 1 -0.000074461 -0.000096232 -0.000166593 43 6 -0.000226417 -0.001076977 0.000498420 44 6 -0.000118497 0.000003285 -0.000047898 45 1 0.000081862 -0.000016437 0.000229043 46 6 0.000722285 0.000293783 0.000218372 47 6 -0.000155815 0.000226096 0.000466741 48 1 -0.000169611 0.000170753 0.000174888 49 6 0.000898505 -0.000293744 -0.000472155 50 1 0.000211200 0.000315963 0.000165013 51 14 -0.001550788 -0.000436389 0.000572185 52 1 0.000049747 -0.000021902 -0.000005697 53 1 0.000028024 0.000121963 0.000186559 54 1 0.000136561 -0.000100065 -0.000031543 55 1 0.000000530 0.000095718 0.000070055 56 1 0.000565755 0.000235486 0.000627498 57 1 -0.000073919 0.000113293 0.000165584 58 1 0.000019649 -0.000189630 -0.000081069 59 1 -0.000206923 -0.000036934 -0.000123275 60 1 -0.000127020 0.000136447 -0.000024987 61 1 -0.000074249 -0.000066323 0.000310746 62 1 -0.000003165 0.000070298 -0.000186806 63 1 -0.000015688 0.000257308 0.000036704 64 1 -0.000027301 0.000142976 -0.000073834 65 1 0.000202981 0.000063242 -0.000134730 66 1 -0.000007853 -0.000067852 -0.000173492 67 1 -0.000022169 -0.000236057 0.000012227 68 6 0.000366195 0.000208146 -0.000226160 69 1 -0.000052394 0.000022125 0.000040376 70 1 0.000021041 -0.000074437 0.000044959 71 1 -0.000102833 0.000023744 -0.000029754 72 6 -0.000351165 -0.000201533 -0.000219404 73 1 0.000038153 -0.000036477 0.000023973 74 1 -0.000030956 0.000071082 0.000044500 75 1 0.000093423 -0.000023336 -0.000029813 76 6 -0.000179480 -0.000417976 -0.000150700 77 1 0.000011035 0.000088399 0.000060167 78 1 -0.000069159 0.000073734 0.000079752 79 1 0.000045950 0.000095031 -0.000080774 80 6 0.000198869 0.000575359 -0.000173220 81 1 0.000048216 -0.000048624 0.000082059 82 1 -0.000065659 -0.000072517 -0.000070358 83 1 -0.000084338 -0.000019375 0.000039260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550788 RMS 0.000346137 Leave Link 716 at Thu Jun 30 20:47:07 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005334729 RMS 0.000830385 Search for a local minimum. Step number 14 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .83038D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 12 13 14 DE= -2.31D-05 DEPred=-5.71D-04 R= 4.04D-02 Trust test= 4.04D-02 RLast= 1.69D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00060 0.00440 0.00445 0.00451 0.00458 Eigenvalues --- 0.00458 0.00466 0.00474 0.00477 0.00484 Eigenvalues --- 0.00484 0.00518 0.00521 0.00993 0.01083 Eigenvalues --- 0.01169 0.01220 0.01235 0.01268 0.01281 Eigenvalues --- 0.01283 0.01310 0.01340 0.01370 0.01389 Eigenvalues --- 0.01407 0.01428 0.01476 0.01500 0.01520 Eigenvalues --- 0.01661 0.01816 0.01869 0.01907 0.01941 Eigenvalues --- 0.01966 0.02023 0.02029 0.02036 0.02037 Eigenvalues --- 0.02040 0.02040 0.02044 0.02054 0.02054 Eigenvalues --- 0.02059 0.02071 0.02079 0.02118 0.02809 Eigenvalues --- 0.04031 0.04955 0.05925 0.06777 0.06859 Eigenvalues --- 0.06872 0.06881 0.06923 0.06980 0.06999 Eigenvalues --- 0.07001 0.07003 0.07004 0.07008 0.07060 Eigenvalues --- 0.07064 0.07065 0.07077 0.07085 0.07093 Eigenvalues --- 0.07093 0.07107 0.07121 0.07166 0.07170 Eigenvalues --- 0.07171 0.07204 0.07977 0.09650 0.10601 Eigenvalues --- 0.13442 0.13671 0.14231 0.15426 0.15867 Eigenvalues --- 0.15960 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16015 0.16021 0.16025 0.16060 Eigenvalues --- 0.16099 0.16787 0.17425 0.21063 0.21245 Eigenvalues --- 0.21350 0.22374 0.22830 0.23237 0.23413 Eigenvalues --- 0.23425 0.23465 0.23473 0.23476 0.23482 Eigenvalues --- 0.23573 0.24446 0.24749 0.24881 0.24909 Eigenvalues --- 0.24929 0.24952 0.24966 0.24982 0.24987 Eigenvalues --- 0.24993 0.24996 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25434 0.28532 0.29076 0.29522 Eigenvalues --- 0.29828 0.29946 0.30057 0.30076 0.30166 Eigenvalues --- 0.30215 0.30238 0.30386 0.30502 0.31194 Eigenvalues --- 0.32125 0.32875 0.33070 0.33175 0.33179 Eigenvalues --- 0.33183 0.33227 0.33276 0.33284 0.33325 Eigenvalues --- 0.33373 0.33375 0.33377 0.33386 0.33394 Eigenvalues --- 0.33407 0.33416 0.33419 0.33423 0.33428 Eigenvalues --- 0.33430 0.33431 0.33432 0.33456 0.33465 Eigenvalues --- 0.33475 0.33480 0.33488 0.33495 0.33501 Eigenvalues --- 0.33505 0.33508 0.33542 0.33641 0.33921 Eigenvalues --- 0.33934 0.34226 0.34480 0.34484 0.34488 Eigenvalues --- 0.34500 0.34550 0.34554 0.34579 0.34591 Eigenvalues --- 0.35221 0.37751 0.38192 0.38950 0.39094 Eigenvalues --- 0.39553 0.40209 0.40351 0.41882 0.42123 Eigenvalues --- 0.42282 0.42715 0.42878 0.43729 0.43990 Eigenvalues --- 0.44216 0.44598 0.44750 0.44986 0.45061 Eigenvalues --- 0.45151 0.45165 0.45612 0.45790 0.47004 Eigenvalues --- 0.49611 0.63772 0.64524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-4.82510373D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=T DC= -2.65D-04 SmlDif= 1.00D-05 RMS Error= 0.1644735026D-02 NUsed= 3 EDIIS=F DidBck=T Rises=T RFO-DIIS coefs: 0.50214 0.43464 0.06322 Iteration 1 RMS(Cart)= 0.16703420 RMS(Int)= 0.00293549 Iteration 2 RMS(Cart)= 0.00808096 RMS(Int)= 0.00004013 Iteration 3 RMS(Cart)= 0.00001288 RMS(Int)= 0.00003949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003949 ITry= 1 IFail=0 DXMaxC= 6.89D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50431 -0.00014 -0.00030 -0.00537 -0.00567 3.49864 R2 3.54517 -0.00070 -0.00034 -0.00459 -0.00492 3.54025 R3 4.41667 0.00060 0.00115 -0.00586 -0.00471 4.41195 R4 3.50418 0.00101 -0.00020 -0.00535 -0.00554 3.49864 R5 3.54503 0.00012 -0.00028 -0.00446 -0.00474 3.54028 R6 4.41668 0.00006 0.00107 -0.00585 -0.00478 4.41190 R7 2.68446 0.00035 -0.00067 -0.00041 -0.00106 2.68340 R8 2.68029 0.00015 -0.00119 0.00390 0.00272 2.68301 R9 2.64709 -0.00022 -0.00037 0.00145 0.00108 2.64817 R10 2.86081 -0.00001 -0.00027 -0.00555 -0.00582 2.85499 R11 2.06256 -0.00025 -0.00031 0.00339 0.00308 2.06564 R12 2.64225 -0.00068 -0.00030 0.00426 0.00393 2.64618 R13 2.64310 -0.00060 -0.00045 0.00584 0.00537 2.64847 R14 2.85516 0.00033 -0.00021 -0.01033 -0.01054 2.84463 R15 2.06252 -0.00024 -0.00028 0.00293 0.00265 2.06517 R16 2.64692 -0.00038 -0.00041 0.00111 0.00070 2.64762 R17 2.86454 0.00004 -0.00027 -0.00007 -0.00035 2.86419 R18 2.07633 -0.00013 -0.00037 0.00283 0.00245 2.07879 R19 2.07323 -0.00005 -0.00057 0.00147 0.00090 2.07413 R20 2.07731 -0.00022 -0.00043 0.00121 0.00078 2.07809 R21 2.07306 0.00029 -0.00043 0.00366 0.00323 2.07629 R22 2.07394 -0.00007 -0.00051 0.00074 0.00023 2.07417 R23 2.07865 -0.00010 -0.00028 0.00249 0.00220 2.08085 R24 2.70459 0.00058 -0.00040 -0.00239 -0.00280 2.70179 R25 2.70635 -0.00189 -0.00121 0.00070 -0.00052 2.70583 R26 2.63542 -0.00035 -0.00040 0.00333 0.00293 2.63834 R27 2.85812 -0.00012 -0.00016 -0.00705 -0.00721 2.85091 R28 2.06128 -0.00025 -0.00033 0.00330 0.00297 2.06426 R29 2.65005 -0.00018 -0.00021 0.00279 0.00259 2.65264 R30 2.63330 -0.00068 -0.00050 0.00665 0.00617 2.63947 R31 2.85102 0.00019 -0.00031 -0.00878 -0.00909 2.84193 R32 2.06120 -0.00026 -0.00030 0.00329 0.00299 2.06419 R33 2.65557 -0.00036 -0.00031 -0.00160 -0.00190 2.65367 R34 2.86081 0.00066 -0.00028 -0.00768 -0.00797 2.85285 R35 2.07562 -0.00020 -0.00053 0.00321 0.00268 2.07830 R36 2.07363 -0.00005 -0.00048 0.00110 0.00062 2.07425 R37 2.07636 -0.00015 -0.00045 0.00202 0.00157 2.07793 R38 2.06660 -0.00014 -0.00014 0.00016 0.00001 2.06661 R39 2.07652 0.00071 -0.00028 0.00206 0.00178 2.07829 R40 2.07296 -0.00019 -0.00061 0.00230 0.00169 2.07465 R41 2.68438 0.00145 -0.00063 -0.00030 -0.00090 2.68347 R42 2.68030 -0.00020 -0.00120 0.00382 0.00264 2.68294 R43 2.64710 -0.00021 -0.00037 0.00146 0.00108 2.64818 R44 2.86079 0.00016 -0.00026 -0.00553 -0.00579 2.85500 R45 2.06256 -0.00024 -0.00031 0.00340 0.00309 2.06564 R46 2.64224 -0.00086 -0.00031 0.00422 0.00390 2.64614 R47 2.64313 -0.00093 -0.00046 0.00580 0.00532 2.64844 R48 2.85516 0.00036 -0.00021 -0.01032 -0.01053 2.84463 R49 2.06252 -0.00024 -0.00028 0.00294 0.00265 2.06518 R50 2.64692 -0.00040 -0.00041 0.00111 0.00069 2.64762 R51 2.86461 -0.00147 -0.00034 -0.00027 -0.00062 2.86400 R52 2.07636 -0.00054 -0.00039 0.00275 0.00236 2.07872 R53 2.07323 -0.00004 -0.00057 0.00147 0.00090 2.07413 R54 2.07731 -0.00021 -0.00043 0.00122 0.00078 2.07810 R55 2.07311 -0.00077 -0.00048 0.00354 0.00307 2.07618 R56 2.07393 -0.00011 -0.00050 0.00067 0.00018 2.07410 R57 2.07867 -0.00028 -0.00029 0.00247 0.00218 2.08085 R58 2.70454 0.00126 -0.00038 -0.00222 -0.00262 2.70192 R59 2.70624 -0.00049 -0.00116 0.00084 -0.00032 2.70592 R60 2.63540 -0.00017 -0.00039 0.00334 0.00294 2.63835 R61 2.85811 0.00012 -0.00015 -0.00698 -0.00714 2.85097 R62 2.06128 -0.00020 -0.00033 0.00331 0.00299 2.06427 R63 2.65012 -0.00076 -0.00024 0.00278 0.00254 2.65266 R64 2.63331 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0.01627 0.01422 1.54362 D48 -2.66739 -0.00000 -0.00206 0.01507 0.01302 -2.65437 D49 -0.55491 -0.00003 -0.00203 0.01796 0.01594 -0.53897 D50 -1.61491 0.00004 -0.00051 0.00848 0.00796 -1.60696 D51 0.47148 0.00005 -0.00050 0.00728 0.00676 0.47824 D52 2.58396 0.00002 -0.00048 0.01017 0.00968 2.59364 D53 -0.01421 0.00012 0.00000 0.00542 0.00541 -0.00880 D54 3.11185 0.00006 0.00329 -0.00580 -0.00249 3.10936 D55 3.13787 0.00007 -0.00039 0.00349 0.00309 3.14095 D56 -0.01926 0.00001 0.00290 -0.00772 -0.00481 -0.02408 D57 0.78602 -0.00001 -0.00682 0.09799 0.09116 0.87719 D58 2.88930 -0.00003 -0.00666 0.10064 0.09398 2.98328 D59 -1.30792 -0.00005 -0.00621 0.09866 0.09245 -1.21547 D60 -2.33945 0.00005 -0.01025 0.10972 0.09947 -2.23997 D61 -0.23617 0.00004 -0.01008 0.11237 0.10229 -0.13388 D62 1.84979 0.00002 -0.00963 0.11039 0.10076 1.95056 D63 3.05454 0.00050 0.00450 0.02280 0.02727 3.08180 D64 -0.10861 0.00054 0.00191 0.03283 0.03470 -0.07390 D65 -0.03948 -0.00044 -0.00433 0.02626 0.02197 -0.01751 D66 3.08056 -0.00040 -0.00691 0.03629 0.02941 3.10997 D67 -3.04131 -0.00075 -0.00485 -0.02176 -0.02669 -3.06800 D68 0.15781 0.00010 -0.00011 -0.04740 -0.04754 0.11027 D69 0.04723 0.00055 0.00508 -0.02620 -0.02119 0.02604 D70 -3.03684 0.00140 0.00982 -0.05184 -0.04204 -3.07888 D71 3.13900 0.00016 0.00021 -0.00514 -0.00490 3.13409 D72 -0.00315 0.00010 0.00055 -0.00753 -0.00693 -0.01008 D73 0.01814 0.00009 0.00269 -0.01477 -0.01205 0.00609 D74 -3.12400 0.00003 0.00303 -0.01716 -0.01408 -3.13808 D75 1.18021 0.00006 0.00277 -0.00721 -0.00448 1.17573 D76 -3.00244 -0.00011 0.00240 0.00130 0.00368 -2.99876 D77 -0.89135 -0.00014 0.00220 0.00599 0.00818 -0.88317 D78 -1.98266 0.00011 0.00021 0.00254 0.00277 -1.97989 D79 0.11788 -0.00006 -0.00016 0.01106 0.01092 0.12880 D80 2.22897 -0.00009 -0.00036 0.01575 0.01542 2.24439 D81 0.03729 0.00015 0.00243 -0.01162 -0.00917 0.02812 D82 -3.08887 0.00012 0.00121 -0.02539 -0.02415 -3.11301 D83 -3.10485 0.00009 0.00277 -0.01402 -0.01122 -3.11607 D84 0.05217 0.00006 0.00156 -0.02779 -0.02619 0.02598 D85 3.11408 -0.00038 -0.00349 0.01621 0.01269 3.12678 D86 -0.02888 -0.00006 -0.00161 0.01156 0.00995 -0.01893 D87 -0.04305 -0.00036 -0.00227 0.03007 0.02777 -0.01528 D88 3.09717 -0.00003 -0.00039 0.02542 0.02503 3.12220 D89 1.39605 -0.00003 0.00350 -0.02590 -0.02238 1.37367 D90 -2.79823 -0.00002 0.00335 -0.02312 -0.01973 -2.81795 D91 -0.67991 -0.00003 0.00355 -0.02400 -0.02042 -0.70033 D92 -1.72955 -0.00006 0.00224 -0.04010 -0.03790 -1.76745 D93 0.35936 -0.00005 0.00210 -0.03732 -0.03524 0.32412 D94 2.47768 -0.00006 0.00230 -0.03820 -0.03594 2.44174 D95 -0.01324 -0.00029 -0.00214 0.00771 0.00549 -0.00775 D96 3.07504 -0.00119 -0.00666 0.03146 0.02474 3.09978 D97 3.12699 0.00002 -0.00028 0.00310 0.00278 3.12977 D98 -0.06791 -0.00087 -0.00480 0.02685 0.02203 -0.04588 D99 -0.69519 -0.00029 -0.01142 0.12493 0.11352 -0.58166 D100 1.38266 -0.00060 -0.01219 0.12785 0.11567 1.49833 D101 -2.81583 -0.00052 -0.01169 0.12145 0.10977 -2.70607 D102 2.50278 0.00056 -0.00672 0.09994 0.09321 2.59599 D103 -1.70256 0.00025 -0.00749 0.10286 0.09536 -1.60720 D104 0.38214 0.00034 -0.00699 0.09646 0.08945 0.47158 D105 -3.06609 -0.00005 -0.00254 0.03714 0.03469 -3.03141 D106 0.06196 -0.00039 -0.00265 0.02515 0.02263 0.08459 D107 -0.07291 -0.00009 0.00283 -0.00178 0.00101 -0.07189 D108 3.05515 -0.00043 0.00273 -0.01377 -0.01105 3.04410 D109 3.05828 0.00014 0.00375 -0.04115 -0.03734 3.02094 D110 -0.06702 -0.00001 0.00031 -0.03137 -0.03104 -0.09806 D111 0.06862 0.00003 -0.00189 -0.00182 -0.00367 0.06494 D112 -3.05668 -0.00012 -0.00533 0.00796 0.00263 -3.05405 D113 -3.13624 -0.00002 -0.00090 -0.00129 -0.00218 -3.13842 D114 0.02273 0.00013 -0.00181 0.00260 0.00083 0.02356 D115 0.01831 0.00028 -0.00080 0.01024 0.00947 0.02778 D116 -3.10590 0.00043 -0.00171 0.01414 0.01248 -3.09342 D117 1.29467 0.00033 -0.00239 0.04434 0.04197 1.33664 D118 -2.88363 0.00023 -0.00234 0.04243 0.04010 -2.84353 D119 -0.77978 0.00003 -0.00253 0.04775 0.04524 -0.73454 D120 -1.86032 0.00000 -0.00250 0.03242 0.02991 -1.83041 D121 0.24457 -0.00009 -0.00245 0.03051 0.02804 0.27261 D122 2.34842 -0.00029 -0.00264 0.03582 0.03318 2.38160 D123 0.03155 -0.00002 -0.00020 -0.00025 -0.00046 0.03109 D124 -3.11241 -0.00005 0.00117 -0.00787 -0.00670 -3.11911 D125 -3.09254 0.00013 -0.00112 0.00371 0.00261 -3.08992 D126 0.04669 0.00011 0.00026 -0.00390 -0.00363 0.04306 D127 3.09504 0.00001 0.00154 -0.00157 -0.00003 3.09501 D128 -0.03606 -0.00006 0.00117 -0.00351 -0.00236 -0.03842 D129 -0.04418 0.00003 0.00016 0.00606 0.00621 -0.03797 D130 3.10790 -0.00004 -0.00021 0.00411 0.00388 3.11179 D131 1.53019 0.00004 -0.00195 0.01613 0.01420 1.54439 D132 -2.66663 0.00004 -0.00195 0.01494 0.01300 -2.65362 D133 -0.55414 0.00001 -0.00193 0.01782 0.01591 -0.53823 D134 -1.61386 0.00001 -0.00053 0.00823 0.00768 -1.60617 D135 0.47251 0.00002 -0.00053 0.00703 0.00649 0.47900 D136 2.58499 -0.00002 -0.00050 0.00991 0.00940 2.59439 D137 -0.01397 0.00002 -0.00010 0.00481 0.00470 -0.00927 D138 3.11211 0.00015 0.00317 -0.00449 -0.00130 3.11080 D139 3.13804 -0.00006 -0.00046 0.00285 0.00237 3.14041 D140 -0.01906 0.00008 0.00280 -0.00644 -0.00364 -0.02270 D141 0.78714 0.00007 -0.00735 0.10308 0.09572 0.88286 D142 2.89044 0.00003 -0.00721 0.10577 0.09857 2.98901 D143 -1.30690 0.00026 -0.00665 0.10368 0.09703 -1.20987 D144 -2.33836 -0.00008 -0.01075 0.11281 0.10206 -2.23630 D145 -0.23506 -0.00013 -0.01060 0.11550 0.10490 -0.13016 D146 1.85078 0.00011 -0.01004 0.11341 0.10337 1.95415 D147 3.05602 -0.00030 0.00350 0.02075 0.02423 3.08025 D148 -0.10628 -0.00061 0.00070 0.02823 0.02892 -0.07736 D149 -0.04097 0.00020 -0.00344 0.02779 0.02438 -0.01658 D150 3.07992 -0.00011 -0.00624 0.03528 0.02907 3.10899 D151 -3.04304 0.00011 -0.00372 -0.01890 -0.02267 -3.06571 D152 0.15910 -0.00041 -0.00047 -0.04984 -0.05031 0.10879 D153 0.04884 -0.00038 0.00409 -0.02729 -0.02328 0.02556 D154 -3.03221 -0.00090 0.00734 -0.05822 -0.05091 -3.08312 D155 3.13963 -0.00009 -0.00011 -0.00602 -0.00609 3.13354 D156 -0.00283 0.00010 0.00039 -0.00873 -0.00828 -0.01112 D157 0.01796 0.00017 0.00258 -0.01321 -0.01059 0.00737 D158 -3.12450 0.00037 0.00308 -0.01592 -0.01279 -3.13729 D159 1.18020 0.00019 0.00268 -0.00527 -0.00262 1.17758 D160 -3.00248 0.00012 0.00231 0.00335 0.00565 -2.99683 D161 -0.89129 -0.00007 0.00208 0.00799 0.01005 -0.88124 D162 -1.98184 -0.00010 -0.00009 0.00199 0.00190 -1.97993 D163 0.11867 -0.00017 -0.00046 0.01061 0.01017 0.12884 D164 2.22986 -0.00036 -0.00070 0.01525 0.01458 2.24443 D165 0.03803 -0.00020 0.00196 -0.01123 -0.00925 0.02878 D166 -3.08830 -0.00009 0.00086 -0.02344 -0.02256 -3.11086 D167 -3.10444 -0.00001 0.00246 -0.01396 -0.01146 -3.11590 D168 0.05241 0.00010 0.00136 -0.02617 -0.02478 0.02764 D169 3.11285 0.00028 -0.00280 0.01793 0.01510 3.12795 D170 -0.02948 0.00001 -0.00125 0.01162 0.01036 -0.01911 D171 -0.04411 0.00017 -0.00169 0.03023 0.02850 -0.01561 D172 3.09675 -0.00010 -0.00014 0.02392 0.02377 3.12052 D173 -2.79808 -0.00006 0.00326 -0.02341 -0.02010 -2.81819 D174 -0.67970 -0.00012 0.00342 -0.02415 -0.02070 -0.70039 D175 1.39624 -0.00008 0.00337 -0.02604 -0.02264 1.37360 D176 0.35932 0.00005 0.00213 -0.03599 -0.03389 0.32543 D177 2.47771 -0.00001 0.00228 -0.03673 -0.03448 2.44323 D178 -1.72954 0.00003 0.00223 -0.03862 -0.03643 -1.76596 D179 -0.01381 0.00026 -0.00176 0.00801 0.00617 -0.00764 D180 3.07165 0.00074 -0.00489 0.03669 0.03174 3.10338 D181 3.12705 -0.00001 -0.00023 0.00176 0.00149 3.12855 D182 -0.07067 0.00047 -0.00336 0.03044 0.02706 -0.04362 D183 -0.69618 0.00010 -0.01098 0.12770 0.11674 -0.57944 D184 1.38143 0.00019 -0.01163 0.13065 0.11905 1.50047 D185 -2.81705 0.00026 -0.01113 0.12425 0.11313 -2.70392 D186 2.50475 -0.00042 -0.00774 0.09751 0.08975 2.59451 D187 -1.70082 -0.00034 -0.00839 0.10047 0.09206 -1.60876 D188 0.38389 -0.00027 -0.00789 0.09406 0.08614 0.47003 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.688622 0.001800 NO RMS Displacement 0.168009 0.001200 NO Predicted change in Energy=-5.782568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 20:47:09 2016, MaxMem= 2147483648 cpu: 16.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.25D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.679353 0.277444 0.874327 2 15 0 1.729999 -0.243602 0.869178 3 6 0 -3.302736 -0.090863 0.063985 4 6 0 -4.401735 0.776359 0.301694 5 6 0 -5.664177 0.430041 -0.198393 6 1 0 -6.499652 1.109302 -0.010174 7 6 0 -5.894286 -0.757498 -0.903825 8 6 0 -4.807605 -1.627500 -1.066459 9 1 0 -4.962227 -2.583359 -1.573141 10 6 0 -3.522165 -1.328604 -0.596054 11 6 0 -4.267603 2.049704 1.103631 12 1 0 -3.785692 2.854723 0.529342 13 6 0 -2.431498 -2.362974 -0.790389 14 1 0 -1.895997 -2.594684 0.140606 15 6 0 -1.213134 2.050595 0.489256 16 6 0 -0.436539 2.698463 1.499841 17 6 0 0.023090 3.997808 1.276938 18 1 0 0.609081 4.481719 2.061595 19 6 0 -0.235493 4.699418 0.088957 20 6 0 -1.014093 4.062270 -0.879922 21 1 0 -1.244391 4.587941 -1.809328 22 6 0 -1.516691 2.761301 -0.716141 23 6 0 -0.108275 2.032823 2.813293 24 1 0 0.569410 1.177950 2.673753 25 6 0 -2.389879 2.219439 -1.822038 26 1 0 -2.309679 1.135566 -1.943524 27 6 0 3.366533 0.049525 0.054618 28 6 0 4.433264 -0.851977 0.311274 29 6 0 5.707674 -0.562015 -0.194300 30 1 0 6.517875 -1.267042 0.009069 31 6 0 5.981027 0.601474 -0.923917 32 6 0 4.926640 1.506664 -1.105827 33 1 0 5.115865 2.445420 -1.632363 34 6 0 3.631097 1.264543 -0.630528 35 6 0 4.253289 -2.102226 1.140132 36 1 0 3.742866 -2.901584 0.582889 37 6 0 2.578343 2.332612 -0.849309 38 1 0 2.053444 2.606902 0.076063 39 6 0 1.179492 -1.992001 0.482125 40 6 0 0.465985 -2.642759 1.536512 41 6 0 -0.051708 -3.921254 1.320445 42 1 0 -0.587693 -4.408156 2.138313 43 6 0 0.086902 -4.598065 0.098493 44 6 0 0.804994 -3.959091 -0.914913 45 1 0 0.941128 -4.465789 -1.872974 46 6 0 1.361224 -2.678947 -0.761037 47 6 0 0.267948 -2.003506 2.888630 48 1 0 -0.391136 -1.125217 2.826910 49 6 0 2.155304 -2.132369 -1.922725 50 1 0 2.098955 -1.043720 -2.009959 51 14 0 0.028960 0.056132 -0.701597 52 1 0 3.222256 -2.376337 -1.815310 53 1 0 1.805838 -2.574510 -2.864885 54 1 0 -2.851944 -3.300602 -1.176156 55 1 0 -1.671235 -2.025640 -1.511998 56 1 0 -3.450555 2.427539 -1.619081 57 1 0 -2.134018 2.695510 -2.777642 58 1 0 5.224638 -2.491800 1.470892 59 1 0 3.634098 -1.910820 2.028537 60 1 0 3.031940 3.244280 -1.258901 61 1 0 1.804934 2.005161 -1.561432 62 1 0 -0.172169 -2.718155 3.596010 63 1 0 1.220457 -1.637542 3.298409 64 1 0 -5.252600 2.411133 1.425869 65 1 0 -3.642675 1.899724 1.995966 66 1 0 0.367357 2.743589 3.501340 67 1 0 -1.012127 1.626550 3.289842 68 6 0 -7.255296 -1.090114 -1.454259 69 1 0 -7.387993 -0.679321 -2.468194 70 1 0 -7.404957 -2.176093 -1.522938 71 1 0 -8.054373 -0.668066 -0.829346 72 6 0 7.353437 0.873072 -1.479516 73 1 0 7.471362 0.437462 -2.484885 74 1 0 7.542675 1.951269 -1.569806 75 1 0 8.136380 0.434777 -0.845439 76 6 0 0.309766 6.084606 -0.124624 77 1 0 1.373047 6.053207 -0.411810 78 1 0 -0.231064 6.610805 -0.921801 79 1 0 0.247163 6.683247 0.794818 80 6 0 -0.520404 -5.958830 -0.104338 81 1 0 -0.063515 -6.479927 -0.955562 82 1 0 -0.404703 -6.584176 0.791895 83 1 0 -1.601639 -5.885451 -0.303553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1128255 0.0722495 0.0510703 Leave Link 202 at Thu Jun 30 20:47:09 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5239.5332171587 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1905440267 Hartrees. Nuclear repulsion after empirical dispersion term = 5239.3426731320 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 20:47:10 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.99D-07 NDBF= 5165 NBFD= 5165 NRank= 5122 NBFDU= 5122 S*AI*S= 14.1205113181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1117 1117 1117 1117 1117 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 20:55:56 2016, MaxMem= 2147483648 cpu: 4190.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 20:55:57 2016, MaxMem= 2147483648 cpu: 5.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999889 0.003657 -0.002357 0.014234 Ang= 1.71 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.56892315683 Leave Link 401 at Thu Jun 30 20:56:20 2016, MaxMem= 2147483648 cpu: 184.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.86285289833 DIIS: error= 3.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.86285289833 IErMin= 1 ErrMin= 3.05D-03 ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-02 BMatP= 3.64D-02 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.421 Goal= None Shift= 0.000 GapD= 0.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.84D-04 MaxDP=1.17D-02 OVMax= 3.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.84D-04 CP: 9.98D-01 E= -2369.92161608590 Delta-E= -0.058763187561 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92161608590 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-04 BMatP= 3.64D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.203D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.202D-01 0.980D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=9.98D-03 DE=-5.88D-02 OVMax= 2.93D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 9.98D-01 9.55D-01 E= -2369.91693821215 Delta-E= 0.004677873749 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92161608590 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-03 BMatP= 7.05D-04 IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01 Coeff-Com: -0.989D-03 0.722D+00 0.279D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.211D-03 0.786D+00 0.214D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.52D-05 MaxDP=7.08D-03 DE= 4.68D-03 OVMax= 1.66D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.55D-05 CP: 9.98D-01 9.76D-01 4.86D-01 E= -2369.92224271879 Delta-E= -0.005304506648 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92224271879 IErMin= 4 ErrMin= 2.22D-04 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 7.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03 Coeff-Com: -0.141D-02 0.412D+00 0.560D-01 0.533D+00 Coeff-En: 0.000D+00 0.274D+00 0.000D+00 0.726D+00 Coeff: -0.141D-02 0.412D+00 0.558D-01 0.534D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.94D-05 MaxDP=1.80D-03 DE=-5.30D-03 OVMax= 5.56D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.69D-06 CP: 9.98D-01 9.86D-01 3.14D-01 7.82D-01 E= -2369.92248679855 Delta-E= -0.000244079753 Rises=F Damp=F DIIS: error= 8.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92248679855 IErMin= 5 ErrMin= 8.30D-05 ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 2.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03 0.201D+00 0.839D-02 0.361D+00 0.431D+00 Coeff: -0.746D-03 0.201D+00 0.839D-02 0.361D+00 0.431D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=6.71D-04 DE=-2.44D-04 OVMax= 9.91D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -2369.92176477127 Delta-E= 0.000722027280 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92176477127 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 4.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-06 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=6.71D-04 DE= 7.22D-04 OVMax= 1.54D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.01D-05 CP: 1.00D+00 E= -2369.92175891022 Delta-E= 0.000005861045 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92176477127 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 8.17D-06 IDIUse=3 WtCom= 4.92D-01 WtEn= 5.08D-01 Coeff-Com: 0.581D+00 0.419D+00 Coeff-En: 0.643D+00 0.357D+00 Coeff: 0.613D+00 0.387D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.02D-06 MaxDP=3.64D-04 DE= 5.86D-06 OVMax= 1.51D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.99D-06 CP: 1.00D+00 9.82D-01 E= -2369.92176825286 Delta-E= -0.000009342633 Rises=F Damp=F DIIS: error= 6.73D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92176825286 IErMin= 1 ErrMin= 4.11D-05 ErrMax= 6.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 8.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-01 0.378D+00 0.588D+00 Coeff: 0.347D-01 0.378D+00 0.588D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.19D-06 MaxDP=1.98D-04 DE=-9.34D-06 OVMax= 6.08D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-06 CP: 1.00D+00 1.00D+00 6.38D-01 E= -2369.92177382515 Delta-E= -0.000005572297 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92177382515 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 5.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-02 0.234D+00 0.398D+00 0.374D+00 Coeff: -0.601D-02 0.234D+00 0.398D+00 0.374D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.84D-07 MaxDP=6.81D-05 DE=-5.57D-06 OVMax= 2.44D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.12D-07 CP: 1.00D+00 1.00D+00 6.33D-01 5.04D-01 E= -2369.92177435359 Delta-E= -0.000000528437 Rises=F Damp=F DIIS: error= 4.21D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92177435359 IErMin= 5 ErrMin= 4.21D-06 ErrMax= 4.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 4.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-02 0.122D+00 0.214D+00 0.248D+00 0.422D+00 Coeff: -0.572D-02 0.122D+00 0.214D+00 0.248D+00 0.422D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.27D-07 MaxDP=2.30D-05 DE=-5.28D-07 OVMax= 6.54D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.00D+00 6.39D-01 5.27D-01 6.26D-01 E= -2369.92177438772 Delta-E= -0.000000034135 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92177438772 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 3.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-02 0.500D-01 0.894D-01 0.115D+00 0.281D+00 0.468D+00 Coeff: -0.295D-02 0.500D-01 0.894D-01 0.115D+00 0.281D+00 0.468D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.14D-08 MaxDP=7.86D-06 DE=-3.41D-08 OVMax= 2.18D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.54D-08 CP: 1.00D+00 1.00D+00 6.41D-01 5.22D-01 6.60D-01 CP: 7.39D-01 E= -2369.92177439100 Delta-E= -0.000000003271 Rises=F Damp=F DIIS: error= 7.35D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92177439100 IErMin= 7 ErrMin= 7.35D-07 ErrMax= 7.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-10 BMatP= 3.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-02 0.166D-01 0.304D-01 0.427D-01 0.134D+00 0.346D+00 Coeff-Com: 0.431D+00 Coeff: -0.118D-02 0.166D-01 0.304D-01 0.427D-01 0.134D+00 0.346D+00 Coeff: 0.431D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=1.81D-06 DE=-3.27D-09 OVMax= 9.16D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.10D-08 CP: 1.00D+00 1.00D+00 6.40D-01 5.25D-01 6.65D-01 CP: 7.49D-01 6.41D-01 E= -2369.92177439205 Delta-E= -0.000000001056 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92177439205 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-11 BMatP= 8.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-03 0.539D-02 0.100D-01 0.149D-01 0.553D-01 0.170D+00 Coeff-Com: 0.280D+00 0.465D+00 Coeff: -0.464D-03 0.539D-02 0.100D-01 0.149D-01 0.553D-01 0.170D+00 Coeff: 0.280D+00 0.465D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.61D-09 MaxDP=1.11D-06 DE=-1.06D-09 OVMax= 2.51D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 1.00D+00 1.00D+00 6.40D-01 5.25D-01 6.65D-01 CP: 7.59D-01 6.68D-01 6.96D-01 E= -2369.92177439207 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 9.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92177439207 IErMin= 9 ErrMin= 9.77D-08 ErrMax= 9.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 7.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-03 0.122D-02 0.230D-02 0.368D-02 0.179D-01 0.632D-01 Coeff-Com: 0.123D+00 0.298D+00 0.491D+00 Coeff: -0.141D-03 0.122D-02 0.230D-02 0.368D-02 0.179D-01 0.632D-01 Coeff: 0.123D+00 0.298D+00 0.491D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=4.76D-07 DE=-1.55D-11 OVMax= 1.25D-06 SCF Done: E(RB97D) = -2369.92177439 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0032 KE= 2.362334298330D+03 PE=-1.603825618438D+04 EE= 6.066657438524D+03 Leave Link 502 at Thu Jun 30 21:02:59 2016, MaxMem= 2147483648 cpu: 3130.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 21:03:01 2016, MaxMem= 2147483648 cpu: 14.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 21:03:01 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 21:04:11 2016, MaxMem= 2147483648 cpu: 556.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 4.88632183D-02-5.86047943D-02-3.75308540D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000703196 0.001277469 -0.001743350 2 15 0.000365051 -0.001202789 -0.004458676 3 6 -0.001449020 -0.001235814 0.001316677 4 6 -0.000063397 0.002475161 -0.001818791 5 6 0.001969715 -0.000125609 -0.000334805 6 1 -0.000895484 0.000631106 -0.000344483 7 6 -0.005419313 -0.003315996 0.002980029 8 6 0.000899283 0.001021303 -0.001160635 9 1 0.000576203 -0.000848667 0.000392586 10 6 0.001637304 -0.000183162 -0.000206846 11 6 0.001602618 -0.002761481 0.001276902 12 1 0.000302037 0.001223474 0.000742349 13 6 -0.000986467 -0.001039049 -0.000846824 14 1 0.002021077 -0.001040853 -0.000875375 15 6 0.000147415 0.002868876 -0.001748719 16 6 0.000901491 -0.003330882 -0.001693011 17 6 -0.001570233 -0.001444112 0.001174830 18 1 0.000474443 0.000495333 -0.000764419 19 6 0.001760756 0.006362966 0.000761186 20 6 0.000027484 -0.002033369 -0.000476931 21 1 -0.000409251 -0.000061343 0.001065363 22 6 -0.003537761 -0.001069409 0.002085230 23 6 0.001117177 0.000651326 0.003669183 24 1 0.001102990 -0.001937036 0.000588239 25 6 0.000960139 0.002075791 -0.002607709 26 1 -0.000633836 -0.000795956 0.000199584 27 6 0.001805323 0.001914442 -0.000192454 28 6 0.000434824 -0.002197204 -0.002471888 29 6 -0.002001834 0.000067057 -0.000434178 30 1 0.000873023 -0.000617914 -0.000300792 31 6 0.005473862 0.003198674 0.003031675 32 6 -0.000764440 -0.001160008 -0.001182500 33 1 -0.000552613 0.000865749 0.000392213 34 6 -0.002093814 0.000441143 -0.000243068 35 6 -0.000916289 0.003160943 0.000719379 36 1 0.000449833 -0.000740021 -0.000348969 37 6 0.001448528 0.000160494 -0.001007010 38 1 -0.000712757 0.000663637 0.000129451 39 6 -0.001252475 -0.001478619 -0.001169585 40 6 -0.001112644 0.003580764 -0.002400846 41 6 0.000486266 0.001111514 0.002158644 42 1 -0.000373122 -0.000471585 -0.000887662 43 6 -0.003018475 -0.006349184 -0.000014369 44 6 0.000273234 0.002725414 -0.000202757 45 1 0.000407620 0.000098237 0.001124475 46 6 0.003155511 0.000217609 0.003821573 47 6 -0.000159386 -0.001305092 0.003236942 48 1 -0.000554416 0.001792629 -0.000469855 49 6 -0.004180613 -0.002190649 -0.001961081 50 1 -0.000564765 0.000193812 0.000061591 51 14 0.003431616 0.000312444 0.002619100 52 1 -0.000913316 -0.000031692 0.001079160 53 1 0.000351874 -0.000053532 0.000825419 54 1 0.000831113 -0.000220140 0.000213572 55 1 0.000822566 0.000345502 0.000787157 56 1 -0.000052672 0.000227860 0.000471206 57 1 -0.000284111 -0.000369536 0.000844488 58 1 0.000120790 -0.000689721 -0.000364137 59 1 -0.000739443 -0.000621395 -0.000148940 60 1 -0.000787749 0.000140793 0.000207586 61 1 -0.000662827 -0.000498333 0.000332190 62 1 0.000067726 0.000252102 -0.000681527 63 1 -0.000507503 0.001060967 -0.000219546 64 1 -0.000109303 0.000794508 -0.000351925 65 1 0.000772090 0.000658060 -0.000256132 66 1 0.000069486 -0.000293766 -0.000628140 67 1 0.000691095 -0.001109400 -0.000099367 68 6 0.002948079 0.001689907 -0.001762439 69 1 -0.000471134 -0.000166315 0.000269573 70 1 -0.000079406 -0.000269529 0.000301679 71 1 -0.000501134 0.000062656 0.000126894 72 6 -0.003015555 -0.001593355 -0.001760408 73 1 0.000495631 0.000160549 0.000285365 74 1 0.000101333 0.000288406 0.000309290 75 1 0.000516405 -0.000080240 0.000121624 76 6 -0.000884105 -0.003862097 -0.000676342 77 1 0.000097204 0.000787483 0.000039716 78 1 -0.000002632 0.000335912 0.000295480 79 1 0.000281459 0.000441343 -0.000230387 80 6 0.001012104 0.003663056 -0.000642725 81 1 -0.000002889 -0.000375278 0.000318401 82 1 -0.000247769 -0.000447628 -0.000269647 83 1 -0.000096631 -0.000878710 0.000083244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006362966 RMS 0.001571494 Leave Link 716 at Thu Jun 30 21:04:11 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027982659 RMS 0.002557086 Search for a local minimum. Step number 15 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25571D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 13 14 15 12 DE= 3.66D-03 DEPred=-5.78D-04 R=-6.32D+00 Trust test=-6.32D+00 RLast= 8.52D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87508. Iteration 1 RMS(Cart)= 0.13883559 RMS(Int)= 0.00278892 Iteration 2 RMS(Cart)= 0.00616672 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000938 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000938 ITry= 1 IFail=0 DXMaxC= 5.46D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49864 0.00205 0.00871 0.00000 0.00871 3.50735 R2 3.54025 0.00157 0.00568 0.00000 0.00568 3.54593 R3 4.41195 0.00299 0.00521 0.00000 0.00521 4.41717 R4 3.49864 0.00039 0.00873 0.00000 0.00873 3.50737 R5 3.54028 0.00057 0.00565 0.00000 0.00565 3.54593 R6 4.41190 0.00266 0.00522 0.00000 0.00522 4.41712 R7 2.68340 0.00308 0.00091 0.00000 0.00091 2.68431 R8 2.68301 -0.00110 -0.00429 0.00000 -0.00429 2.67872 R9 2.64817 -0.00068 -0.00254 0.00000 -0.00254 2.64563 R10 2.85499 0.00134 0.00598 0.00000 0.00598 2.86097 R11 2.06564 -0.00110 -0.00465 0.00000 -0.00465 2.06098 R12 2.64618 -0.00281 -0.00656 0.00000 -0.00655 2.63963 R13 2.64847 -0.00319 -0.00842 0.00000 -0.00841 2.64006 R14 2.84463 0.00254 0.01240 0.00000 0.01240 2.85703 R15 2.06517 -0.00101 -0.00409 0.00000 -0.00409 2.06108 R16 2.64762 -0.00101 -0.00217 0.00000 -0.00217 2.64545 R17 2.86419 -0.00312 -0.00093 0.00000 -0.00093 2.86327 R18 2.07879 -0.00146 -0.00420 0.00000 -0.00420 2.07458 R19 2.07413 -0.00021 -0.00239 0.00000 -0.00239 2.07174 R20 2.07809 -0.00070 -0.00214 0.00000 -0.00214 2.07595 R21 2.07629 -0.00186 -0.00470 0.00000 -0.00470 2.07160 R22 2.07417 -0.00022 -0.00149 0.00000 -0.00149 2.07269 R23 2.08085 -0.00114 -0.00383 0.00000 -0.00383 2.07702 R24 2.70179 0.00513 0.00305 0.00000 0.00306 2.70485 R25 2.70583 -0.00119 -0.00232 0.00000 -0.00232 2.70351 R26 2.63834 -0.00096 -0.00467 0.00000 -0.00467 2.63367 R27 2.85091 0.00107 0.00780 0.00000 0.00780 2.85871 R28 2.06426 -0.00101 -0.00451 0.00000 -0.00451 2.05974 R29 2.65264 -0.00216 -0.00445 0.00000 -0.00445 2.64819 R30 2.63947 -0.00309 -0.00907 0.00000 -0.00907 2.63040 R31 2.84193 0.00236 0.01066 0.00000 0.01066 2.85259 R32 2.06419 -0.00103 -0.00450 0.00000 -0.00450 2.05969 R33 2.65367 -0.00030 0.00106 0.00000 0.00105 2.65472 R34 2.85285 0.00140 0.00838 0.00000 0.00838 2.86123 R35 2.07830 -0.00202 -0.00421 0.00000 -0.00421 2.07410 R36 2.07425 -0.00019 -0.00186 0.00000 -0.00186 2.07239 R37 2.07793 -0.00029 -0.00319 0.00000 -0.00319 2.07474 R38 2.06661 -0.00049 -0.00077 0.00000 -0.00077 2.06585 R39 2.07829 0.00007 -0.00282 0.00000 -0.00282 2.07548 R40 2.07465 -0.00053 -0.00345 0.00000 -0.00345 2.07120 R41 2.68347 0.00075 0.00084 0.00000 0.00083 2.68431 R42 2.68294 -0.00013 -0.00421 0.00000 -0.00422 2.67872 R43 2.64818 -0.00082 -0.00255 0.00000 -0.00255 2.64564 R44 2.85500 0.00102 0.00597 0.00000 0.00597 2.86097 R45 2.06564 -0.00108 -0.00466 0.00000 -0.00466 2.06098 R46 2.64614 -0.00252 -0.00653 0.00000 -0.00652 2.63961 R47 2.64844 -0.00257 -0.00839 0.00000 -0.00838 2.64006 R48 2.84463 0.00249 0.01240 0.00000 0.01240 2.85703 R49 2.06518 -0.00101 -0.00409 0.00000 -0.00409 2.06108 R50 2.64762 -0.00086 -0.00217 0.00000 -0.00217 2.64545 R51 2.86400 -0.00079 -0.00077 0.00000 -0.00077 2.86322 R52 2.07872 -0.00036 -0.00414 0.00000 -0.00414 2.07458 R53 2.07413 -0.00025 -0.00239 0.00000 -0.00239 2.07174 R54 2.07810 -0.00057 -0.00215 0.00000 -0.00215 2.07595 R55 2.07618 -0.00031 -0.00461 0.00000 -0.00461 2.07157 R56 2.07410 -0.00012 -0.00142 0.00000 -0.00142 2.07268 R57 2.08085 -0.00084 -0.00383 0.00000 -0.00383 2.07702 R58 2.70192 0.00312 0.00293 0.00000 0.00294 2.70486 R59 2.70592 -0.00268 -0.00240 0.00000 -0.00240 2.70352 R60 2.63835 -0.00123 -0.00467 0.00000 -0.00467 2.63367 R61 2.85097 0.00074 0.00775 0.00000 0.00775 2.85872 R62 2.06427 -0.00106 -0.00453 0.00000 -0.00453 2.05974 R63 2.65266 -0.00132 -0.00446 0.00000 -0.00446 2.64820 R64 2.63949 -0.00344 -0.00909 0.00000 -0.00909 2.63040 R65 2.84191 0.00206 0.01067 0.00000 0.01067 2.85259 R66 2.06418 -0.00106 -0.00449 0.00000 -0.00449 2.05969 R67 2.65359 -0.00007 0.00112 0.00000 0.00112 2.65472 R68 2.85269 0.00306 0.00852 0.00000 0.00852 2.86121 R69 2.07835 -0.00142 -0.00424 0.00000 -0.00424 2.07411 R70 2.07424 -0.00024 -0.00185 0.00000 -0.00185 2.07239 R71 2.07795 -0.00037 -0.00321 0.00000 -0.00321 2.07474 R72 2.06659 -0.00040 -0.00074 0.00000 -0.00074 2.06585 R73 2.07822 0.00101 -0.00275 0.00000 -0.00275 2.07547 R74 2.07464 -0.00068 -0.00344 0.00000 -0.00344 2.07120 R75 2.08250 -0.00031 -0.00293 0.00000 -0.00293 2.07956 R76 2.07566 -0.00027 -0.00226 0.00000 -0.00226 2.07340 R77 2.07626 -0.00034 -0.00235 0.00000 -0.00235 2.07391 R78 2.08250 -0.00033 -0.00293 0.00000 -0.00293 2.07957 R79 2.07566 -0.00029 -0.00226 0.00000 -0.00226 2.07341 R80 2.07625 -0.00036 -0.00235 0.00000 -0.00235 2.07390 R81 2.08216 -0.00034 -0.00272 0.00000 -0.00272 2.07944 R82 2.07429 -0.00031 -0.00203 0.00000 -0.00203 2.07226 R83 2.07669 -0.00034 -0.00268 0.00000 -0.00268 2.07401 R84 2.07429 -0.00036 -0.00203 0.00000 -0.00203 2.07226 R85 2.07670 -0.00037 -0.00269 0.00000 -0.00269 2.07401 R86 2.08225 -0.00034 -0.00281 0.00000 -0.00281 2.07945 A1 1.89287 -0.00821 -0.02885 0.00000 -0.02883 1.86404 A2 1.90423 -0.00450 -0.01720 0.00000 -0.01717 1.88706 A3 1.33757 0.00110 -0.00822 0.00000 -0.00818 1.32940 A4 1.89295 -0.01599 -0.02896 0.00000 -0.02895 1.86400 A5 1.90467 -0.00669 -0.01746 0.00000 -0.01743 1.88723 A6 1.33534 0.01439 -0.00640 0.00000 -0.00636 1.32898 A7 2.07586 0.00297 0.00387 0.00000 0.00392 2.07978 A8 2.10880 0.00040 0.01059 0.00000 0.01063 2.11943 A9 2.08360 -0.00325 -0.00857 0.00000 -0.00855 2.07505 A10 2.07895 0.00066 0.00464 0.00000 0.00463 2.08357 A11 2.13516 0.00380 0.00464 0.00000 0.00465 2.13981 A12 2.06883 -0.00447 -0.00909 0.00000 -0.00908 2.05975 A13 2.06410 0.00045 0.00473 0.00000 0.00473 2.06884 A14 2.13815 -0.00019 -0.00421 0.00000 -0.00421 2.13393 A15 2.08076 -0.00026 -0.00047 0.00000 -0.00047 2.08029 A16 2.04596 0.00120 0.00611 0.00000 0.00611 2.05208 A17 2.11785 -0.00046 -0.00306 0.00000 -0.00306 2.11479 A18 2.11934 -0.00073 -0.00302 0.00000 -0.00302 2.11632 A19 2.07950 -0.00008 -0.00043 0.00000 -0.00043 2.07907 A20 2.14122 -0.00070 -0.00566 0.00000 -0.00566 2.13556 A21 2.06243 0.00078 0.00606 0.00000 0.00606 2.06850 A22 2.07586 0.00229 0.00740 0.00000 0.00739 2.08325 A23 2.14521 -0.00169 -0.00274 0.00000 -0.00274 2.14247 A24 2.06187 -0.00059 -0.00453 0.00000 -0.00452 2.05735 A25 1.95905 0.00049 -0.00382 0.00000 -0.00382 1.95523 A26 1.93232 -0.00135 -0.00780 0.00000 -0.00779 1.92453 A27 1.94575 -0.00021 -0.00604 0.00000 -0.00603 1.93971 A28 1.88119 0.00046 0.00776 0.00000 0.00777 1.88896 A29 1.84884 0.00043 0.00929 0.00000 0.00929 1.85814 A30 1.89301 0.00029 0.00174 0.00000 0.00175 1.89476 A31 1.96708 -0.00205 -0.00643 0.00000 -0.00643 1.96066 A32 1.93093 -0.00067 -0.00729 0.00000 -0.00729 1.92364 A33 1.95173 0.00015 -0.00239 0.00000 -0.00239 1.94934 A34 1.88005 0.00130 0.00446 0.00000 0.00446 1.88452 A35 1.85812 0.00080 0.00634 0.00000 0.00634 1.86446 A36 1.87114 0.00068 0.00653 0.00000 0.00653 1.87767 A37 2.00289 0.00973 0.01877 0.00000 0.01877 2.02167 A38 2.20193 -0.00672 -0.00962 0.00000 -0.00962 2.19231 A39 2.07748 -0.00298 -0.00994 0.00000 -0.00993 2.06755 A40 2.08024 0.00036 0.00884 0.00000 0.00885 2.08909 A41 2.13370 0.00508 -0.00139 0.00000 -0.00139 2.13231 A42 2.06916 -0.00546 -0.00752 0.00000 -0.00753 2.06164 A43 2.06485 0.00022 0.00500 0.00000 0.00500 2.06985 A44 2.14080 -0.00018 -0.00691 0.00000 -0.00691 2.13390 A45 2.07752 -0.00004 0.00191 0.00000 0.00191 2.07944 A46 2.05076 0.00131 0.00530 0.00000 0.00531 2.05607 A47 2.11038 -0.00062 -0.00264 0.00000 -0.00263 2.10775 A48 2.12205 -0.00069 -0.00290 0.00000 -0.00289 2.11916 A49 2.08084 -0.00033 -0.00225 0.00000 -0.00225 2.07859 A50 2.14268 -0.00037 -0.00196 0.00000 -0.00196 2.14073 A51 2.05966 0.00069 0.00421 0.00000 0.00421 2.06387 A52 2.07390 0.00183 0.00369 0.00000 0.00371 2.07761 A53 2.16657 -0.00140 -0.00228 0.00000 -0.00227 2.16431 A54 2.04216 -0.00042 -0.00252 0.00000 -0.00250 2.03966 A55 1.94612 0.00084 -0.00365 0.00000 -0.00365 1.94248 A56 1.93298 -0.00125 -0.00816 0.00000 -0.00815 1.92483 A57 1.94065 -0.00065 -0.00514 0.00000 -0.00513 1.93552 A58 1.89216 -0.00019 -0.00258 0.00000 -0.00257 1.88959 A59 1.84865 0.00101 0.01805 0.00000 0.01805 1.86670 A60 1.90051 0.00035 0.00251 0.00000 0.00252 1.90302 A61 1.97653 -0.00081 -0.00431 0.00000 -0.00430 1.97223 A62 1.93342 0.00005 -0.00581 0.00000 -0.00581 1.92761 A63 1.92536 -0.00096 -0.00698 0.00000 -0.00698 1.91839 A64 1.85330 0.00056 0.00286 0.00000 0.00286 1.85617 A65 1.89230 0.00062 0.00283 0.00000 0.00283 1.89513 A66 1.87900 0.00068 0.01271 0.00000 0.01271 1.89171 A67 2.07600 0.00154 0.00374 0.00000 0.00378 2.07978 A68 2.10893 0.00051 0.01050 0.00000 0.01054 2.11947 A69 2.08350 -0.00187 -0.00849 0.00000 -0.00847 2.07504 A70 2.07897 0.00077 0.00462 0.00000 0.00461 2.08358 A71 2.13534 0.00137 0.00447 0.00000 0.00448 2.13983 A72 2.06860 -0.00213 -0.00889 0.00000 -0.00888 2.05972 A73 2.06403 0.00062 0.00480 0.00000 0.00480 2.06883 A74 2.13819 -0.00068 -0.00425 0.00000 -0.00425 2.13394 A75 2.08078 0.00006 -0.00050 0.00000 -0.00050 2.08029 A76 2.04589 0.00151 0.00617 0.00000 0.00618 2.05207 A77 2.11789 -0.00061 -0.00308 0.00000 -0.00308 2.11482 A78 2.11937 -0.00089 -0.00306 0.00000 -0.00307 2.11630 A79 2.07954 -0.00009 -0.00046 0.00000 -0.00046 2.07908 A80 2.14126 -0.00071 -0.00570 0.00000 -0.00570 2.13556 A81 2.06236 0.00080 0.00613 0.00000 0.00613 2.06848 A82 2.07592 0.00102 0.00735 0.00000 0.00734 2.08326 A83 2.14520 -0.00015 -0.00275 0.00000 -0.00274 2.14246 A84 2.06185 -0.00087 -0.00451 0.00000 -0.00450 2.05735 A85 1.95920 -0.00079 -0.00396 0.00000 -0.00396 1.95524 A86 1.93224 -0.00090 -0.00772 0.00000 -0.00772 1.92452 A87 1.94578 -0.00006 -0.00606 0.00000 -0.00606 1.93972 A88 1.88114 0.00093 0.00781 0.00000 0.00782 1.88895 A89 1.84883 0.00070 0.00931 0.00000 0.00931 1.85814 A90 1.89297 0.00025 0.00178 0.00000 0.00179 1.89476 A91 1.96733 -0.00107 -0.00666 0.00000 -0.00666 1.96067 A92 1.93068 -0.00092 -0.00706 0.00000 -0.00706 1.92362 A93 1.95161 0.00027 -0.00228 0.00000 -0.00227 1.94933 A94 1.88010 0.00091 0.00443 0.00000 0.00443 1.88453 A95 1.85812 0.00052 0.00633 0.00000 0.00634 1.86445 A96 1.87123 0.00044 0.00645 0.00000 0.00645 1.87768 A97 2.00319 0.00970 0.01850 0.00000 0.01850 2.02169 A98 2.20160 -0.00789 -0.00934 0.00000 -0.00934 2.19226 A99 2.07741 -0.00169 -0.00987 0.00000 -0.00987 2.06754 A100 2.08025 0.00010 0.00884 0.00000 0.00884 2.08909 A101 2.13361 0.00347 -0.00132 0.00000 -0.00133 2.13229 A102 2.06922 -0.00358 -0.00756 0.00000 -0.00756 2.06166 A103 2.06489 0.00051 0.00496 0.00000 0.00496 2.06986 A104 2.14079 -0.00063 -0.00690 0.00000 -0.00689 2.13390 A105 2.07750 0.00012 0.00193 0.00000 0.00193 2.07943 A106 2.05080 0.00149 0.00526 0.00000 0.00527 2.05607 A107 2.11041 -0.00071 -0.00266 0.00000 -0.00266 2.10775 A108 2.12198 -0.00078 -0.00283 0.00000 -0.00282 2.11915 A109 2.08086 -0.00015 -0.00227 0.00000 -0.00227 2.07859 A110 2.14265 -0.00082 -0.00192 0.00000 -0.00193 2.14072 A111 2.05967 0.00098 0.00420 0.00000 0.00421 2.06388 A112 2.07398 0.00151 0.00363 0.00000 0.00364 2.07762 A113 2.16659 -0.00215 -0.00231 0.00000 -0.00229 2.16430 A114 2.04218 0.00059 -0.00252 0.00000 -0.00251 2.03967 A115 1.94630 -0.00065 -0.00382 0.00000 -0.00382 1.94249 A116 1.93300 -0.00097 -0.00817 0.00000 -0.00817 1.92484 A117 1.94046 -0.00032 -0.00497 0.00000 -0.00496 1.93550 A118 1.89211 0.00025 -0.00254 0.00000 -0.00253 1.88958 A119 1.84859 0.00140 0.01810 0.00000 0.01810 1.86670 A120 1.90060 0.00042 0.00243 0.00000 0.00244 1.90304 A121 1.97656 0.00065 -0.00432 0.00000 -0.00432 1.97224 A122 1.93356 -0.00132 -0.00594 0.00000 -0.00594 1.92762 A123 1.92532 -0.00050 -0.00694 0.00000 -0.00694 1.91839 A124 1.85315 0.00008 0.00299 0.00000 0.00299 1.85614 A125 1.89236 0.00021 0.00277 0.00000 0.00278 1.89514 A126 1.87895 0.00095 0.01276 0.00000 0.01276 1.89171 A127 1.66207 0.02798 0.01530 0.00000 0.01530 1.67737 A128 1.94222 -0.00049 -0.00611 0.00000 -0.00611 1.93611 A129 1.94392 -0.00020 -0.00323 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1.17758 D160 -2.99683 0.00004 -0.01125 0.00000 -0.01125 -3.00808 D161 -0.88124 -0.00031 -0.01700 0.00000 -0.01700 -0.89824 D162 -1.97993 0.00038 -0.00276 0.00000 -0.00276 -1.98269 D163 0.12884 -0.00041 -0.01400 0.00000 -0.01401 0.11484 D164 2.24443 -0.00076 -0.01975 0.00000 -0.01975 2.22468 D165 0.02878 0.00052 0.00907 0.00000 0.00907 0.03785 D166 -3.11086 0.00042 0.02889 0.00000 0.02889 -3.08198 D167 -3.11590 0.00066 0.01121 0.00000 0.01120 -3.10470 D168 0.02764 0.00055 0.03103 0.00000 0.03102 0.05866 D169 3.12795 -0.00117 -0.01504 0.00000 -0.01503 3.11292 D170 -0.01911 -0.00028 -0.01150 0.00000 -0.01149 -0.03061 D171 -0.01561 -0.00106 -0.03499 0.00000 -0.03498 -0.05059 D172 3.12052 -0.00017 -0.03145 0.00000 -0.03145 3.08906 D173 -2.81819 0.00002 0.02427 0.00000 0.02426 -2.79393 D174 -0.70039 -0.00004 0.02493 0.00000 0.02493 -0.67547 D175 1.37360 0.00007 0.02735 0.00000 0.02734 1.40094 D176 0.32543 -0.00010 0.04479 0.00000 0.04479 0.37023 D177 2.44323 -0.00015 0.04546 0.00000 0.04546 2.48869 D178 -1.76596 -0.00005 0.04787 0.00000 0.04788 -1.71809 D179 -0.00764 -0.00101 -0.00454 0.00000 -0.00453 -0.01217 D180 3.10338 -0.00298 -0.03218 0.00000 -0.03215 3.07123 D181 3.12855 -0.00014 -0.00105 0.00000 -0.00104 3.12750 D182 -0.04362 -0.00211 -0.02868 0.00000 -0.02867 -0.07228 D183 -0.57944 -0.00069 -0.14844 0.00000 -0.14845 -0.72789 D184 1.50047 -0.00108 -0.15165 0.00000 -0.15166 1.34882 D185 -2.70392 -0.00106 -0.14399 0.00000 -0.14400 -2.84791 D186 2.59451 0.00131 -0.11943 0.00000 -0.11942 2.47508 D187 -1.60876 0.00093 -0.12264 0.00000 -0.12263 -1.73140 D188 0.47003 0.00095 -0.11498 0.00000 -0.11497 0.35506 Item Value Threshold Converged? Maximum Force 0.027983 0.000450 NO RMS Force 0.002557 0.000300 NO Maximum Displacement 0.546146 0.001800 NO RMS Displacement 0.139348 0.001200 NO Predicted change in Energy=-3.073550D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 21:04:14 2016, MaxMem= 2147483648 cpu: 16.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.05D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.720085 0.216702 0.962939 2 15 0 1.731033 -0.207034 0.963860 3 6 0 -3.322773 -0.153694 0.103304 4 6 0 -4.439250 0.696281 0.324137 5 6 0 -5.671449 0.377022 -0.258762 6 1 0 -6.517993 1.042320 -0.084962 7 6 0 -5.854605 -0.770286 -1.034180 8 6 0 -4.763748 -1.630003 -1.184796 9 1 0 -4.891176 -2.555711 -1.747296 10 6 0 -3.509766 -1.354167 -0.626940 11 6 0 -4.360302 1.939782 1.184104 12 1 0 -3.814422 2.751277 0.685403 13 6 0 -2.408707 -2.377324 -0.818188 14 1 0 -1.845802 -2.561001 0.104387 15 6 0 -1.279180 1.992495 0.546841 16 6 0 -0.569691 2.712797 1.560020 17 6 0 -0.097411 3.996363 1.292154 18 1 0 0.439709 4.528919 2.076957 19 6 0 -0.289189 4.620387 0.052140 20 6 0 -1.017540 3.933266 -0.914753 21 1 0 -1.202597 4.410142 -1.877204 22 6 0 -1.526970 2.641145 -0.703987 23 6 0 -0.328830 2.137558 2.938261 24 1 0 0.356351 1.281055 2.898561 25 6 0 -2.380142 2.053547 -1.808211 26 1 0 -2.208285 0.984346 -1.957742 27 6 0 3.337937 0.144867 0.104304 28 6 0 4.446218 -0.714582 0.329705 29 6 0 5.681865 -0.409325 -0.253409 30 1 0 6.521998 -1.081760 -0.076007 31 6 0 5.876421 0.732905 -1.033519 32 6 0 4.793765 1.602110 -1.188804 33 1 0 4.930299 2.524151 -1.755178 34 6 0 3.536786 1.340398 -0.630898 35 6 0 4.354958 -1.953584 1.194931 36 1 0 3.801953 -2.762097 0.699253 37 6 0 2.445430 2.372808 -0.827772 38 1 0 1.883793 2.566255 0.093562 39 6 0 1.271346 -1.978637 0.550238 40 6 0 0.560669 -2.692327 1.567263 41 6 0 0.074573 -3.971232 1.301827 42 1 0 -0.463194 -4.498802 2.089551 43 6 0 0.253265 -4.596732 0.060598 44 6 0 0.982678 -3.916392 -0.910285 45 1 0 1.157536 -4.394711 -1.873926 46 6 0 1.505691 -2.629287 -0.702149 47 6 0 0.333153 -2.115112 2.946948 48 1 0 -0.344032 -1.252089 2.911294 49 6 0 2.357776 -2.049411 -1.811273 50 1 0 2.195148 -0.978586 -1.959487 51 14 0 0.006838 0.012400 -0.599028 52 1 0 3.424351 -2.170914 -1.579104 53 1 0 2.147771 -2.568320 -2.753566 54 1 0 -2.832518 -3.332320 -1.151925 55 1 0 -1.681027 -2.054146 -1.575875 56 1 0 -3.446415 2.164921 -1.569653 57 1 0 -2.180660 2.574665 -2.751572 58 1 0 5.358555 -2.322644 1.436794 59 1 0 3.824162 -1.743168 2.133431 60 1 0 2.878318 3.322145 -1.165958 61 1 0 1.715156 2.052701 -1.584265 62 1 0 -0.108164 -2.871236 3.607387 63 1 0 1.276643 -1.763852 3.384942 64 1 0 -5.367504 2.300504 1.423547 65 1 0 -3.828378 1.738353 2.123936 66 1 0 0.108998 2.897759 3.596339 67 1 0 -1.266407 1.777237 3.381557 68 6 0 -7.185889 -1.070776 -1.684683 69 1 0 -7.257856 -0.591300 -2.672575 70 1 0 -7.321204 -2.149686 -1.831260 71 1 0 -8.018541 -0.695236 -1.076334 72 6 0 7.211009 1.018192 -1.684097 73 1 0 7.278960 0.534700 -2.670316 74 1 0 7.356933 2.095229 -1.834242 75 1 0 8.039549 0.636628 -1.073890 76 6 0 0.302289 5.980793 -0.227349 77 1 0 1.366913 5.890275 -0.490487 78 1 0 -0.207673 6.473877 -1.063605 79 1 0 0.238999 6.630222 0.655139 80 6 0 -0.353073 -5.951193 -0.215902 81 1 0 0.147293 -6.448975 -1.055167 82 1 0 -0.291171 -6.601503 0.666036 83 1 0 -1.418230 -5.850135 -0.472997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1128751 0.0721205 0.0516520 Leave Link 202 at Thu Jun 30 21:04:14 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5241.6724020638 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1915014118 Hartrees. Nuclear repulsion after empirical dispersion term = 5241.4809006521 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 21:04:14 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.83D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.56D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1000934663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1134 1134 1134 1134 1134 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 21:13:16 2016, MaxMem= 2147483648 cpu: 4315.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 21:13:17 2016, MaxMem= 2147483648 cpu: 5.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Lowest energy guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000144 -0.000293 0.001560 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999941 -0.000981 0.001995 -0.010657 Ang= -1.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.25D-01 Max alpha theta= 3.571 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 21:13:24 2016, MaxMem= 2147483648 cpu: 59.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92591106105 DIIS: error= 4.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92591106105 IErMin= 1 ErrMin= 4.31D-05 ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-06 BMatP= 9.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 73.737 Goal= None Shift= 0.000 RMSDP=2.48D-05 MaxDP=1.86D-03 OVMax= 6.73D-04 Cycle 2 Pass 0 IDiag 1: RMSU= 2.48D-05 CP: 1.00D+00 E= -2369.92592070588 Delta-E= -0.000009644834 Rises=F Damp=F DIIS: error= 9.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92592070588 IErMin= 2 ErrMin= 9.27D-06 ErrMax= 9.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-07 BMatP= 9.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-01 0.964D+00 Coeff: 0.364D-01 0.964D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.70D-04 DE=-9.64D-06 OVMax= 4.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92549728812 Delta-E= 0.000423417759 Rises=F Damp=F DIIS: error= 4.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92549728812 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-06 BMatP= 7.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.70D-04 DE= 4.23D-04 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2369.92549341326 Delta-E= 0.000003874866 Rises=F Damp=F DIIS: error= 7.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92549728812 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 7.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 7.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.554D+00 0.446D+00 Coeff: 0.554D+00 0.446D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=7.08D-04 DE= 3.87D-06 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 1.00D+00 9.79D-01 E= -2369.92549870017 Delta-E= -0.000005286910 Rises=F Damp=F DIIS: error= 6.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92549870017 IErMin= 1 ErrMin= 4.71D-05 ErrMax= 6.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-06 BMatP= 7.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.286D-01 0.420D+00 0.551D+00 Coeff: 0.286D-01 0.420D+00 0.551D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=3.11D-04 DE=-5.29D-06 OVMax= 7.14D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.48D-07 CP: 1.00D+00 1.00D+00 5.81D-01 E= -2369.92550494995 Delta-E= -0.000006249782 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92550494995 IErMin= 4 ErrMin= 2.45D-05 ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-07 BMatP= 5.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-02 0.280D+00 0.397D+00 0.330D+00 Coeff: -0.722D-02 0.280D+00 0.397D+00 0.330D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=6.28D-07 MaxDP=5.25D-05 DE=-6.25D-06 OVMax= 2.68D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.71D-07 CP: 1.00D+00 1.00D+00 5.98D-01 4.73D-01 E= -2369.92550560061 Delta-E= -0.000000650657 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92550560061 IErMin= 5 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 6.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.562D-02 0.157D+00 0.224D+00 0.218D+00 0.407D+00 Coeff: -0.562D-02 0.157D+00 0.224D+00 0.218D+00 0.407D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=1.80D-07 MaxDP=1.69D-05 DE=-6.51D-07 OVMax= 6.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.33D-07 CP: 1.00D+00 1.00D+00 6.00D-01 5.10D-01 6.94D-01 E= -2369.92550562440 Delta-E= -0.000000023792 Rises=F Damp=F DIIS: error= 1.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92550562440 IErMin= 6 ErrMin= 1.80D-06 ErrMax= 1.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-09 BMatP= 2.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.466D-01 0.666D-01 0.808D-01 0.312D+00 0.496D+00 Coeff: -0.227D-02 0.466D-01 0.666D-01 0.808D-01 0.312D+00 0.496D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=7.63D-06 DE=-2.38D-08 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.27D-08 CP: 1.00D+00 1.00D+00 5.99D-01 4.97D-01 7.47D-01 CP: 6.08D-01 E= -2369.92550562998 Delta-E= -0.000000005584 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92550562998 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 5.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.936D-03 0.162D-01 0.231D-01 0.322D-01 0.161D+00 0.313D+00 Coeff-Com: 0.455D+00 Coeff: -0.936D-03 0.162D-01 0.231D-01 0.322D-01 0.161D+00 0.313D+00 Coeff: 0.455D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=1.99D-06 DE=-5.58D-09 OVMax= 6.16D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.57D-08 CP: 1.00D+00 1.00D+00 5.99D-01 5.00D-01 7.42D-01 CP: 6.50D-01 7.25D-01 E= -2369.92550563045 Delta-E= -0.000000000469 Rises=F Damp=F DIIS: error= 1.92D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92550563045 IErMin= 8 ErrMin= 1.92D-07 ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-03 0.549D-02 0.783D-02 0.118D-01 0.697D-01 0.145D+00 Coeff-Com: 0.300D+00 0.461D+00 Coeff: -0.387D-03 0.549D-02 0.783D-02 0.118D-01 0.697D-01 0.145D+00 Coeff: 0.300D+00 0.461D+00 Gap= 0.070 Goal= None Shift= 0.000 RMSDP=7.98D-09 MaxDP=7.36D-07 DE=-4.69D-10 OVMax= 3.01D-06 SCF Done: E(RB97D) = -2369.92550563 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0032 KE= 2.362431568357D+03 PE=-1.604261506425D+04 EE= 6.068777089609D+03 Leave Link 502 at Thu Jun 30 21:18:23 2016, MaxMem= 2147483648 cpu: 2342.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 21:18:25 2016, MaxMem= 2147483648 cpu: 14.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 21:18:25 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 21:19:36 2016, MaxMem= 2147483648 cpu: 568.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 5.12120356D-03-5.36546325D-03-4.42872502D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000403233 -0.000055043 -0.000389478 2 15 -0.000319338 -0.000093736 -0.000391838 3 6 0.000016446 -0.000754508 0.000506611 4 6 0.000067970 -0.000282233 -0.000035509 5 6 0.000447237 -0.000144362 0.000042897 6 1 0.000259522 -0.000109011 0.000042837 7 6 0.000256171 0.000060672 -0.000100389 8 6 -0.000075503 0.000406059 -0.000035355 9 1 -0.000075806 0.000209996 -0.000145755 10 6 -0.000596687 0.000307946 -0.000098664 11 6 -0.000177873 0.000299274 -0.000014528 12 1 0.000034279 -0.000258349 -0.000106118 13 6 0.000268579 -0.000379345 0.000023994 14 1 0.000088587 -0.000077145 0.000072570 15 6 -0.000478117 0.000484853 0.000012648 16 6 -0.000166739 0.000385470 0.000520602 17 6 -0.000159037 -0.000275708 0.000127462 18 1 -0.000131913 -0.000158386 0.000208604 19 6 -0.000086678 -0.000142505 0.000070953 20 6 0.000424206 -0.000116216 -0.000496314 21 1 0.000054920 -0.000052565 -0.000266411 22 6 0.000195194 0.000062233 -0.000372452 23 6 0.000236993 -0.000247243 -0.000224932 24 1 -0.000118673 0.000195218 -0.000040808 25 6 -0.000153566 -0.000199383 0.000096350 26 1 0.000142547 0.000104100 -0.000143050 27 6 0.000054417 0.000844303 0.000352917 28 6 0.000005580 0.000372797 -0.000145304 29 6 -0.000443928 0.000121020 0.000012070 30 1 -0.000255588 0.000114382 0.000049219 31 6 -0.000274513 -0.000025772 -0.000093572 32 6 0.000114751 -0.000429112 -0.000056069 33 1 0.000073672 -0.000209573 -0.000145116 34 6 0.000504326 -0.000245474 -0.000040904 35 6 0.000225603 -0.000262372 -0.000051652 36 1 0.000059185 0.000303038 -0.000192933 37 6 -0.000129100 0.000178398 -0.000047212 38 1 0.000238212 -0.000010569 0.000337882 39 6 0.000434004 -0.000346216 -0.000002147 40 6 0.000010425 -0.000308059 0.000567011 41 6 -0.000088517 0.000245757 0.000299111 42 1 0.000140264 0.000142703 0.000198925 43 6 -0.000088060 0.000136984 -0.000011644 44 6 -0.000414862 0.000208355 -0.000438015 45 1 -0.000027785 0.000063439 -0.000261431 46 6 -0.000185788 -0.000154833 -0.000194502 47 6 -0.000219443 0.000247976 -0.000215903 48 1 0.000086911 -0.000144839 -0.000073373 49 6 -0.000150317 0.000104440 0.000161548 50 1 -0.000210139 -0.000148181 -0.000198375 51 14 0.000250955 0.000219143 0.000944462 52 1 -0.000460032 -0.000100071 0.000112683 53 1 0.000043399 0.000133183 -0.000380560 54 1 0.000006524 0.000274533 -0.000206977 55 1 -0.000263944 -0.000251323 -0.000073359 56 1 0.000337385 0.000054754 0.000001744 57 1 -0.000029942 -0.000176783 -0.000376302 58 1 -0.000373618 0.000036105 0.000122924 59 1 0.000169918 0.000044647 0.000230743 60 1 -0.000024875 -0.000278836 -0.000215273 61 1 0.000280077 0.000242950 -0.000143264 62 1 -0.000017423 0.000234139 0.000222386 63 1 -0.000256706 -0.000266612 0.000175525 64 1 0.000375922 -0.000022967 0.000124215 65 1 -0.000159352 -0.000057252 0.000237367 66 1 0.000010077 -0.000229643 0.000222662 67 1 0.000250209 0.000271449 0.000178521 68 6 -0.000321887 -0.000186827 0.000211935 69 1 0.000063629 -0.000108337 -0.000301997 70 1 -0.000061264 0.000332915 -0.000046423 71 1 0.000280278 -0.000035478 0.000170155 72 6 0.000319546 0.000176607 0.000209721 73 1 -0.000055595 0.000114051 -0.000295910 74 1 0.000060399 -0.000332315 -0.000044819 75 1 -0.000277620 0.000038878 0.000167762 76 6 0.000068015 0.000364534 0.000046746 77 1 -0.000278998 -0.000127253 -0.000023218 78 1 0.000168042 -0.000071100 -0.000257541 79 1 0.000115915 -0.000175267 0.000271086 80 6 -0.000088894 -0.000415695 0.000057992 81 1 -0.000157214 0.000063909 -0.000263325 82 1 -0.000110379 0.000171947 0.000264722 83 1 0.000322189 0.000093338 -0.000018839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944462 RMS 0.000243838 Leave Link 716 at Thu Jun 30 21:19:37 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004404002 RMS 0.000428572 Search for a local minimum. Step number 16 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42857D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 13 14 12 16 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00440 0.00448 0.00451 0.00458 Eigenvalues --- 0.00458 0.00466 0.00474 0.00481 0.00484 Eigenvalues --- 0.00485 0.00518 0.00521 0.01063 0.01105 Eigenvalues --- 0.01177 0.01218 0.01237 0.01272 0.01282 Eigenvalues --- 0.01289 0.01327 0.01340 0.01368 0.01396 Eigenvalues --- 0.01421 0.01430 0.01479 0.01511 0.01656 Eigenvalues --- 0.01804 0.01817 0.01879 0.01909 0.01931 Eigenvalues --- 0.01966 0.02024 0.02029 0.02037 0.02037 Eigenvalues --- 0.02040 0.02040 0.02044 0.02054 0.02055 Eigenvalues --- 0.02059 0.02072 0.02081 0.02311 0.02691 Eigenvalues --- 0.05274 0.05341 0.06073 0.06852 0.06877 Eigenvalues --- 0.06906 0.06933 0.06982 0.07000 0.07005 Eigenvalues --- 0.07006 0.07006 0.07014 0.07071 0.07078 Eigenvalues --- 0.07079 0.07092 0.07096 0.07098 0.07098 Eigenvalues --- 0.07101 0.07133 0.07155 0.07177 0.07182 Eigenvalues --- 0.07182 0.07200 0.08875 0.10801 0.11292 Eigenvalues --- 0.13516 0.13675 0.14132 0.15474 0.15918 Eigenvalues --- 0.15969 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16015 0.16020 0.16023 0.16050 0.16058 Eigenvalues --- 0.16140 0.16750 0.19713 0.20993 0.21265 Eigenvalues --- 0.21354 0.22558 0.22847 0.23346 0.23420 Eigenvalues --- 0.23452 0.23469 0.23474 0.23476 0.23496 Eigenvalues --- 0.24202 0.24632 0.24888 0.24890 0.24928 Eigenvalues --- 0.24943 0.24949 0.24967 0.24987 0.24993 Eigenvalues --- 0.24994 0.24995 0.25000 0.25000 0.25000 Eigenvalues --- 0.25297 0.28141 0.28591 0.29534 0.29674 Eigenvalues --- 0.29746 0.30052 0.30071 0.30160 0.30184 Eigenvalues --- 0.30238 0.30364 0.30502 0.30765 0.31493 Eigenvalues --- 0.32004 0.32834 0.33171 0.33178 0.33183 Eigenvalues --- 0.33215 0.33265 0.33276 0.33283 0.33343 Eigenvalues --- 0.33370 0.33373 0.33375 0.33386 0.33390 Eigenvalues --- 0.33406 0.33416 0.33420 0.33423 0.33428 Eigenvalues --- 0.33430 0.33431 0.33432 0.33457 0.33465 Eigenvalues --- 0.33479 0.33488 0.33495 0.33496 0.33501 Eigenvalues --- 0.33505 0.33536 0.33556 0.33908 0.33937 Eigenvalues --- 0.34189 0.34480 0.34482 0.34488 0.34496 Eigenvalues --- 0.34529 0.34551 0.34572 0.34579 0.34699 Eigenvalues --- 0.36501 0.38392 0.38899 0.39072 0.39385 Eigenvalues --- 0.39755 0.40264 0.41001 0.41900 0.42110 Eigenvalues --- 0.42199 0.42624 0.43148 0.43743 0.43944 Eigenvalues --- 0.44225 0.44566 0.44750 0.45002 0.45062 Eigenvalues --- 0.45148 0.45163 0.45304 0.45786 0.46210 Eigenvalues --- 0.53227 0.62464 0.70176 RFO step: Lambda=-2.90316483D-04 EMin= 2.90334735D-03 Quartic linear search produced a step of -0.03814. Iteration 1 RMS(Cart)= 0.03034355 RMS(Int)= 0.00006910 Iteration 2 RMS(Cart)= 0.00023428 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000466 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50735 -0.00015 0.00005 -0.00142 -0.00137 3.50598 R2 3.54593 0.00018 0.00003 -0.00067 -0.00064 3.54529 R3 4.41717 0.00038 0.00003 -0.00005 -0.00002 4.41714 R4 3.50737 -0.00058 0.00005 -0.00153 -0.00148 3.50589 R5 3.54593 0.00006 0.00003 -0.00067 -0.00064 3.54529 R6 4.41712 0.00074 0.00003 0.00007 0.00010 4.41722 R7 2.68431 0.00058 0.00001 0.00152 0.00153 2.68583 R8 2.67872 0.00025 -0.00002 0.00210 0.00208 2.68080 R9 2.64563 0.00050 -0.00001 0.00129 0.00127 2.64690 R10 2.86097 0.00018 0.00003 0.00035 0.00038 2.86135 R11 2.06098 0.00028 -0.00003 0.00114 0.00111 2.06210 R12 2.63963 0.00055 -0.00004 0.00155 0.00151 2.64114 R13 2.64006 0.00061 -0.00005 0.00195 0.00191 2.64196 R14 2.85703 -0.00004 0.00007 -0.00057 -0.00050 2.85653 R15 2.06108 0.00026 -0.00002 0.00103 0.00100 2.06209 R16 2.64545 0.00037 -0.00001 0.00111 0.00110 2.64656 R17 2.86327 -0.00024 -0.00001 0.00037 0.00036 2.86363 R18 2.07458 0.00026 -0.00002 0.00126 0.00123 2.07582 R19 2.07174 0.00039 -0.00001 0.00157 0.00156 2.07329 R20 2.07595 0.00028 -0.00001 0.00114 0.00113 2.07708 R21 2.07160 0.00001 -0.00003 0.00124 0.00121 2.07281 R22 2.07269 0.00032 -0.00001 0.00130 0.00129 2.07398 R23 2.07702 0.00031 -0.00002 0.00124 0.00122 2.07824 R24 2.70485 0.00039 0.00002 0.00112 0.00114 2.70599 R25 2.70351 0.00131 -0.00001 0.00211 0.00210 2.70561 R26 2.63367 0.00042 -0.00003 0.00141 0.00138 2.63506 R27 2.85871 0.00002 0.00004 -0.00020 -0.00015 2.85856 R28 2.05974 0.00029 -0.00002 0.00115 0.00113 2.06087 R29 2.64819 0.00042 -0.00002 0.00121 0.00118 2.64938 R30 2.63040 0.00056 -0.00005 0.00200 0.00195 2.63235 R31 2.85259 -0.00000 0.00006 -0.00033 -0.00027 2.85232 R32 2.05969 0.00027 -0.00002 0.00108 0.00106 2.06074 R33 2.65472 0.00036 0.00001 0.00069 0.00069 2.65542 R34 2.86123 0.00031 0.00005 0.00043 0.00048 2.86170 R35 2.07410 0.00021 -0.00002 0.00126 0.00124 2.07533 R36 2.07239 0.00031 -0.00001 0.00129 0.00128 2.07367 R37 2.07474 0.00041 -0.00002 0.00146 0.00144 2.07618 R38 2.06585 0.00005 -0.00000 0.00047 0.00046 2.06631 R39 2.07548 0.00033 -0.00002 0.00148 0.00146 2.07694 R40 2.07120 0.00041 -0.00002 0.00166 0.00164 2.07284 R41 2.68431 0.00029 0.00000 0.00144 0.00145 2.68576 R42 2.67872 0.00036 -0.00002 0.00215 0.00212 2.68085 R43 2.64564 0.00049 -0.00001 0.00127 0.00125 2.64689 R44 2.86097 0.00014 0.00003 0.00032 0.00036 2.86132 R45 2.06098 0.00028 -0.00003 0.00114 0.00112 2.06210 R46 2.63961 0.00060 -0.00004 0.00154 0.00150 2.64111 R47 2.64006 0.00071 -0.00005 0.00197 0.00192 2.64198 R48 2.85703 -0.00005 0.00007 -0.00057 -0.00050 2.85653 R49 2.06108 0.00026 -0.00002 0.00103 0.00101 2.06209 R50 2.64545 0.00038 -0.00001 0.00113 0.00112 2.64656 R51 2.86322 0.00028 -0.00000 0.00043 0.00043 2.86365 R52 2.07458 0.00036 -0.00002 0.00130 0.00128 2.07585 R53 2.07174 0.00039 -0.00001 0.00157 0.00156 2.07329 R54 2.07595 0.00028 -0.00001 0.00115 0.00114 2.07709 R55 2.07157 0.00041 -0.00003 0.00130 0.00127 2.07284 R56 2.07268 0.00033 -0.00001 0.00128 0.00127 2.07395 R57 2.07702 0.00037 -0.00002 0.00124 0.00122 2.07824 R58 2.70486 0.00036 0.00002 0.00114 0.00116 2.70602 R59 2.70352 0.00102 -0.00001 0.00210 0.00209 2.70561 R60 2.63367 0.00035 -0.00003 0.00140 0.00138 2.63505 R61 2.85872 -0.00003 0.00004 -0.00017 -0.00013 2.85859 R62 2.05974 0.00028 -0.00002 0.00115 0.00113 2.06087 R63 2.64820 0.00052 -0.00002 0.00122 0.00119 2.64939 R64 2.63040 0.00047 -0.00005 0.00199 0.00194 2.63234 R65 2.85259 -0.00010 0.00006 -0.00035 -0.00029 2.85229 R66 2.05969 0.00026 -0.00002 0.00108 0.00105 2.06074 R67 2.65472 0.00034 0.00001 0.00067 0.00067 2.65539 R68 2.86121 0.00055 0.00005 0.00042 0.00047 2.86168 R69 2.07411 0.00015 -0.00002 0.00128 0.00126 2.07537 R70 2.07239 0.00031 -0.00001 0.00129 0.00128 2.07366 R71 2.07474 0.00041 -0.00002 0.00145 0.00144 2.07618 R72 2.06585 0.00006 -0.00000 0.00047 0.00047 2.06631 R73 2.07547 0.00048 -0.00001 0.00149 0.00147 2.07695 R74 2.07120 0.00040 -0.00002 0.00166 0.00164 2.07284 R75 2.07956 0.00033 -0.00002 0.00133 0.00132 2.08088 R76 2.07340 0.00034 -0.00001 0.00132 0.00131 2.07471 R77 2.07391 0.00033 -0.00001 0.00130 0.00129 2.07519 R78 2.07957 0.00032 -0.00002 0.00133 0.00132 2.08088 R79 2.07341 0.00034 -0.00001 0.00132 0.00131 2.07472 R80 2.07390 0.00033 -0.00001 0.00130 0.00128 2.07519 R81 2.07944 0.00030 -0.00001 0.00127 0.00126 2.08069 R82 2.07226 0.00031 -0.00001 0.00122 0.00121 2.07347 R83 2.07401 0.00034 -0.00001 0.00135 0.00134 2.07535 R84 2.07226 0.00031 -0.00001 0.00122 0.00121 2.07347 R85 2.07401 0.00033 -0.00001 0.00135 0.00134 2.07535 R86 2.07945 0.00033 -0.00002 0.00131 0.00129 2.08074 A1 1.86404 -0.00095 -0.00016 -0.00126 -0.00142 1.86261 A2 1.88706 0.00011 -0.00009 0.00302 0.00293 1.88999 A3 1.32940 0.00088 -0.00005 0.00511 0.00507 1.33447 A4 1.86400 -0.00231 -0.00016 -0.00143 -0.00159 1.86241 A5 1.88723 -0.00123 -0.00010 0.00307 0.00298 1.89021 A6 1.32898 0.00324 -0.00004 0.00549 0.00546 1.33444 A7 2.07978 0.00046 0.00002 0.00037 0.00039 2.08017 A8 2.11943 -0.00061 0.00006 -0.00192 -0.00186 2.11757 A9 2.07505 0.00015 -0.00005 0.00091 0.00086 2.07592 A10 2.08357 -0.00006 0.00003 -0.00006 -0.00004 2.08354 A11 2.13981 0.00010 0.00002 -0.00026 -0.00024 2.13956 A12 2.05975 -0.00004 -0.00005 0.00028 0.00022 2.05997 A13 2.06884 0.00007 0.00003 0.00022 0.00024 2.06908 A14 2.13393 -0.00017 -0.00002 -0.00084 -0.00086 2.13307 A15 2.08029 0.00009 -0.00000 0.00059 0.00059 2.08087 A16 2.05208 0.00020 0.00003 0.00112 0.00115 2.05323 A17 2.11479 -0.00007 -0.00002 -0.00047 -0.00048 2.11431 A18 2.11632 -0.00013 -0.00002 -0.00065 -0.00067 2.11565 A19 2.07907 0.00012 -0.00000 0.00045 0.00045 2.07952 A20 2.13556 -0.00017 -0.00003 -0.00035 -0.00038 2.13517 A21 2.06850 0.00005 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-0.00003 -0.00001 0.00055 0.00054 -3.09137 D126 0.04823 -0.00001 0.00003 -0.00044 -0.00041 0.04782 D127 3.09377 0.00006 -0.00001 0.00091 0.00090 3.09467 D128 -0.03621 0.00002 0.00001 -0.00051 -0.00050 -0.03671 D129 -0.04637 0.00005 -0.00005 0.00189 0.00185 -0.04452 D130 3.10684 0.00000 -0.00003 0.00048 0.00045 3.10729 D131 1.52691 0.00000 -0.00010 0.00432 0.00422 1.53113 D132 -2.66961 -0.00000 -0.00009 0.00414 0.00405 -2.66556 D133 -0.55781 0.00000 -0.00011 0.00440 0.00429 -0.55352 D134 -1.61619 0.00002 -0.00005 0.00330 0.00324 -1.61295 D135 0.47047 0.00001 -0.00005 0.00312 0.00307 0.47355 D136 2.58228 0.00002 -0.00007 0.00338 0.00331 2.58559 D137 -0.01580 0.00007 -0.00004 0.00260 0.00256 -0.01324 D138 3.11025 0.00010 -0.00000 0.00065 0.00065 3.11090 D139 3.13734 0.00002 -0.00002 0.00119 0.00117 3.13851 D140 -0.01980 0.00006 0.00002 -0.00076 -0.00074 -0.02054 D141 0.75863 0.00006 -0.00068 0.02495 0.02427 0.78290 D142 2.86097 0.00012 -0.00070 0.02542 0.02472 2.88568 D143 -1.33600 0.00013 -0.00069 0.02526 0.02458 -1.31142 D144 -2.36685 0.00002 -0.00071 0.02698 0.02627 -2.34059 D145 -0.26452 0.00008 -0.00073 0.02744 0.02671 -0.23781 D146 1.82170 0.00010 -0.00072 0.02729 0.02657 1.84827 D147 3.04145 0.00041 -0.00021 0.01265 0.01243 3.05388 D148 -0.11910 0.00025 -0.00023 0.00917 0.00893 -0.11018 D149 -0.04122 -0.00032 -0.00013 -0.00180 -0.00193 -0.04315 D150 3.08142 -0.00048 -0.00015 -0.00528 -0.00543 3.07599 D151 -3.02848 -0.00043 0.00020 -0.01497 -0.01478 -3.04326 D152 0.17575 -0.00010 0.00036 -0.01326 -0.01291 0.16284 D153 0.04787 0.00036 0.00012 0.00090 0.00102 0.04889 D154 -3.03109 0.00069 0.00028 0.00261 0.00290 -3.02819 D155 3.14058 0.00006 0.00004 -0.00003 0.00001 3.14059 D156 -0.00196 0.00011 0.00005 0.00210 0.00215 0.00019 D157 0.01719 0.00021 0.00005 0.00331 0.00336 0.02055 D158 -3.12536 0.00026 0.00007 0.00544 0.00550 -3.11985 D159 1.17758 0.00004 -0.00000 -0.00173 -0.00173 1.17585 D160 -3.00808 0.00011 -0.00006 -0.00004 -0.00011 -3.00819 D161 -0.89824 0.00012 -0.00009 0.00041 0.00032 -0.89792 D162 -1.98269 -0.00012 -0.00001 -0.00517 -0.00519 -1.98788 D163 0.11484 -0.00005 -0.00008 -0.00349 -0.00356 0.11127 D164 2.22468 -0.00004 -0.00011 -0.00303 -0.00314 2.22154 D165 0.03785 0.00008 0.00005 -0.00140 -0.00135 0.03649 D166 -3.08198 -0.00001 0.00016 -0.00503 -0.00488 -3.08685 D167 -3.10470 0.00013 0.00006 0.00074 0.00080 -3.10391 D168 0.05866 0.00004 0.00017 -0.00289 -0.00273 0.05593 D169 3.11292 -0.00018 -0.00008 0.00023 0.00014 3.11306 D170 -0.03061 -0.00004 -0.00006 0.00046 0.00040 -0.03021 D171 -0.05059 -0.00008 -0.00019 0.00388 0.00369 -0.04690 D172 3.08906 0.00006 -0.00017 0.00412 0.00395 3.09301 D173 -2.79393 0.00002 0.00013 -0.00734 -0.00721 -2.80114 D174 -0.67547 0.00002 0.00014 -0.00774 -0.00760 -0.68307 D175 1.40094 0.00000 0.00015 -0.00790 -0.00775 1.39319 D176 0.37023 -0.00008 0.00024 -0.01113 -0.01088 0.35934 D177 2.48869 -0.00009 0.00025 -0.01152 -0.01127 2.47742 D178 -1.71809 -0.00010 0.00026 -0.01169 -0.01142 -1.72951 D179 -0.01217 -0.00018 -0.00003 -0.00023 -0.00026 -0.01243 D180 3.07123 -0.00046 -0.00018 -0.00171 -0.00189 3.06934 D181 3.12750 -0.00004 -0.00001 0.00000 -0.00000 3.12750 D182 -0.07228 -0.00032 -0.00016 -0.00147 -0.00163 -0.07391 D183 -0.72789 -0.00009 -0.00081 0.01923 0.01842 -0.70947 D184 1.34882 -0.00010 -0.00083 0.01982 0.01899 1.36781 D185 -2.84791 -0.00017 -0.00078 0.01858 0.01780 -2.83012 D186 2.47508 0.00022 -0.00065 0.02087 0.02022 2.49530 D187 -1.73140 0.00022 -0.00067 0.02146 0.02079 -1.71061 D188 0.35506 0.00015 -0.00063 0.02022 0.01959 0.37465 Item Value Threshold Converged? Maximum Force 0.004404 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.172746 0.001800 NO RMS Displacement 0.030320 0.001200 NO Predicted change in Energy=-1.481097D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 21:19:39 2016, MaxMem= 2147483648 cpu: 17.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.31D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732154 0.205880 0.960068 2 15 0 1.733464 -0.202892 0.960584 3 6 0 -3.331414 -0.182639 0.103622 4 6 0 -4.458387 0.654023 0.327160 5 6 0 -5.689892 0.316213 -0.248323 6 1 0 -6.545010 0.970744 -0.071946 7 6 0 -5.861231 -0.837974 -1.017649 8 6 0 -4.759324 -1.684623 -1.171192 9 1 0 -4.877393 -2.614668 -1.729596 10 6 0 -3.505211 -1.388931 -0.622415 11 6 0 -4.392404 1.898489 1.187180 12 1 0 -3.866738 2.720384 0.682392 13 6 0 -2.391052 -2.397645 -0.816030 14 1 0 -1.835841 -2.588114 0.110582 15 6 0 -1.311236 1.984394 0.536479 16 6 0 -0.617984 2.717845 1.552315 17 6 0 -0.171399 4.011682 1.285986 18 1 0 0.353716 4.554902 2.072431 19 6 0 -0.376784 4.633428 0.046299 20 6 0 -1.090566 3.932908 -0.923327 21 1 0 -1.285736 4.407609 -1.885488 22 6 0 -1.572791 2.629671 -0.714563 23 6 0 -0.371686 2.148145 2.931806 24 1 0 0.327878 1.302388 2.894552 25 6 0 -2.415052 2.028555 -1.820233 26 1 0 -2.237751 0.958779 -1.960819 27 6 0 3.333824 0.181624 0.104492 28 6 0 4.457702 -0.659516 0.326543 29 6 0 5.690322 -0.325577 -0.248798 30 1 0 6.542978 -0.983630 -0.073598 31 6 0 5.865754 0.828954 -1.016662 32 6 0 4.766898 1.679802 -1.168950 33 1 0 4.888228 2.610044 -1.726327 34 6 0 3.511816 1.388127 -0.620225 35 6 0 4.386921 -1.905297 1.184250 36 1 0 3.857542 -2.723958 0.678049 37 6 0 2.401388 2.401166 -0.812776 38 1 0 1.847814 2.594208 0.114309 39 6 0 1.309323 -1.980870 0.537981 40 6 0 0.616296 -2.713194 1.554805 41 6 0 0.168102 -4.006665 1.289413 42 1 0 -0.356879 -4.549030 2.076541 43 6 0 0.371312 -4.628949 0.049629 44 6 0 1.084878 -3.929577 -0.920976 45 1 0 1.278194 -4.404686 -1.883308 46 6 0 1.568859 -2.626864 -0.713113 47 6 0 0.371898 -2.142608 2.934284 48 1 0 -0.326930 -1.296205 2.897363 49 6 0 2.410182 -2.026844 -1.820073 50 1 0 2.233371 -0.957031 -1.961011 51 14 0 0.000992 0.002614 -0.595107 52 1 0 3.479661 -2.135919 -1.591430 53 1 0 2.205554 -2.542165 -2.766519 54 1 0 -2.800357 -3.353156 -1.168137 55 1 0 -1.658118 -2.055946 -1.561359 56 1 0 -3.484318 2.137110 -1.590362 57 1 0 -2.211860 2.543506 -2.767192 58 1 0 5.396967 -2.253147 1.434295 59 1 0 3.841700 -1.713344 2.119138 60 1 0 2.814203 3.354881 -1.165609 61 1 0 1.666391 2.062184 -1.557315 62 1 0 -0.050460 -2.910287 3.594912 63 1 0 1.305660 -1.765996 3.373963 64 1 0 -5.403802 2.241604 1.438302 65 1 0 -3.846027 1.707050 2.121490 66 1 0 0.050609 2.916523 3.591667 67 1 0 -1.304663 1.770877 3.372593 68 6 0 -7.192117 -1.160298 -1.657820 69 1 0 -7.275920 -0.689919 -2.649921 70 1 0 -7.315051 -2.242639 -1.794901 71 1 0 -8.026554 -0.789729 -1.047645 72 6 0 7.197651 1.147184 -1.656774 73 1 0 7.279112 0.678498 -2.649871 74 1 0 7.324908 2.229294 -1.791718 75 1 0 8.030844 0.772005 -1.047722 76 6 0 0.181091 6.008735 -0.228550 77 1 0 1.250759 5.947424 -0.482271 78 1 0 -0.334843 6.488412 -1.069766 79 1 0 0.092597 6.656603 0.653798 80 6 0 -0.189393 -6.003212 -0.224604 81 1 0 0.324870 -6.483937 -1.066244 82 1 0 -0.101449 -6.651201 0.657712 83 1 0 -1.259167 -5.939709 -0.477443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1120405 0.0719518 0.0513114 Leave Link 202 at Thu Jun 30 21:19:39 2016, MaxMem= 2147483648 cpu: 0.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5231.6717843137 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1904766083 Hartrees. Nuclear repulsion after empirical dispersion term = 5231.4813077054 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 21:19:40 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.86D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.57D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1174609663 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 21:27:38 2016, MaxMem= 2147483648 cpu: 3812.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 21:27:39 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 -0.000672 -0.000070 -0.007830 Ang= -0.90 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57531473810 Leave Link 401 at Thu Jun 30 21:28:01 2016, MaxMem= 2147483648 cpu: 173.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92475430684 DIIS: error= 6.42D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92475430684 IErMin= 1 ErrMin= 6.42D-04 ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-04 BMatP= 7.69D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=5.75D-05 MaxDP=2.84D-03 OVMax= 5.61D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 5.74D-05 CP: 9.99D-01 E= -2369.92605867199 Delta-E= -0.001304365147 Rises=F Damp=F DIIS: error= 4.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92605867199 IErMin= 2 ErrMin= 4.37D-05 ErrMax= 4.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-06 BMatP= 7.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-01 0.989D+00 Coeff: 0.115D-01 0.989D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=7.68D-04 DE=-1.30D-03 OVMax= 2.68D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92558820348 Delta-E= 0.000470468514 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92558820348 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-05 BMatP= 4.97D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.75D-06 MaxDP=7.68D-04 DE= 4.70D-04 OVMax= 7.16D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.42D-05 CP: 1.00D+00 E= -2369.92518803215 Delta-E= 0.000400171327 Rises=F Damp=F DIIS: error= 4.12D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92558820348 IErMin= 1 ErrMin= 1.28D-04 ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-04 BMatP= 4.97D-05 IDIUse=3 WtCom= 3.30D-01 WtEn= 6.70D-01 Coeff-Com: 0.742D+00 0.258D+00 Coeff-En: 0.827D+00 0.173D+00 Coeff: 0.799D+00 0.201D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=1.12D-03 DE= 4.00D-04 OVMax= 4.31D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.05D-05 CP: 1.00D+00 7.28D-01 E= -2369.92563027812 Delta-E= -0.000442245971 Rises=F Damp=F DIIS: error= 6.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92563027812 IErMin= 3 ErrMin= 6.61D-05 ErrMax= 6.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 4.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.326D+00-0.108D-01 0.685D+00 Coeff: 0.326D+00-0.108D-01 0.685D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.51D-06 MaxDP=4.39D-04 DE=-4.42D-04 OVMax= 1.31D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 6.54D-01 1.24D+00 E= -2369.92564504165 Delta-E= -0.000014763530 Rises=F Damp=F DIIS: error= 2.96D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92564504165 IErMin= 4 ErrMin= 2.96D-05 ErrMax= 2.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.40D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-01-0.728D-01 0.517D+00 0.497D+00 Coeff: 0.589D-01-0.728D-01 0.517D+00 0.497D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=1.68D-04 DE=-1.48D-05 OVMax= 4.26D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.25D-07 CP: 1.00D+00 6.68D-01 1.25D+00 5.71D-01 E= -2369.92564677573 Delta-E= -0.000001734081 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92564677573 IErMin= 5 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-07 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.540D-01 0.304D+00 0.372D+00 0.376D+00 Coeff: 0.241D-02-0.540D-01 0.304D+00 0.372D+00 0.376D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.34D-07 MaxDP=6.33D-05 DE=-1.73D-06 OVMax= 1.93D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.02D-07 CP: 1.00D+00 6.67D-01 1.25D+00 6.25D-01 4.20D-01 E= -2369.92564722352 Delta-E= -0.000000447792 Rises=F Damp=F DIIS: error= 3.93D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92564722352 IErMin= 6 ErrMin= 3.93D-06 ErrMax= 3.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 4.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-02-0.316D-01 0.168D+00 0.216D+00 0.268D+00 0.383D+00 Coeff: -0.339D-02-0.316D-01 0.168D+00 0.216D+00 0.268D+00 0.383D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.84D-07 MaxDP=1.31D-05 DE=-4.48D-07 OVMax= 5.11D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 6.67D-01 1.25D+00 6.12D-01 4.60D-01 CP: 5.46D-01 E= -2369.92564726361 Delta-E= -0.000000040084 Rises=F Damp=F DIIS: error= 1.08D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92564726361 IErMin= 7 ErrMin= 1.08D-06 ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02-0.145D-01 0.754D-01 0.984D-01 0.131D+00 0.239D+00 Coeff-Com: 0.473D+00 Coeff: -0.223D-02-0.145D-01 0.754D-01 0.984D-01 0.131D+00 0.239D+00 Coeff: 0.473D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.66D-08 MaxDP=3.45D-06 DE=-4.01D-08 OVMax= 1.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 6.67D-01 1.25D+00 6.12D-01 4.61D-01 CP: 5.87D-01 7.54D-01 E= -2369.92564726539 Delta-E= -0.000000001788 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92564726539 IErMin= 8 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-10 BMatP= 1.92D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.957D-03-0.541D-02 0.278D-01 0.367D-01 0.517D-01 0.110D+00 Coeff-Com: 0.329D+00 0.452D+00 Coeff: -0.957D-03-0.541D-02 0.278D-01 0.367D-01 0.517D-01 0.110D+00 Coeff: 0.329D+00 0.452D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=1.24D-06 DE=-1.79D-09 OVMax= 6.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-08 CP: 1.00D+00 6.67D-01 1.25D+00 6.13D-01 4.61D-01 CP: 5.79D-01 7.91D-01 6.59D-01 E= -2369.92564726571 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 1.60D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92564726571 IErMin= 9 ErrMin= 1.60D-07 ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-11 BMatP= 3.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-03-0.146D-02 0.740D-02 0.997D-02 0.154D-01 0.396D-01 Coeff-Com: 0.157D+00 0.325D+00 0.447D+00 Coeff: -0.301D-03-0.146D-02 0.740D-02 0.997D-02 0.154D-01 0.396D-01 Coeff: 0.157D+00 0.325D+00 0.447D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.16D-09 MaxDP=8.20D-07 DE=-3.18D-10 OVMax= 2.40D-06 SCF Done: E(RB97D) = -2369.92564727 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0032 KE= 2.362340167499D+03 PE=-1.602253735036D+04 EE= 6.058790227885D+03 Leave Link 502 at Thu Jun 30 21:33:34 2016, MaxMem= 2147483648 cpu: 2619.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 21:33:36 2016, MaxMem= 2147483648 cpu: 15.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 21:33:37 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 21:34:51 2016, MaxMem= 2147483648 cpu: 589.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.03852885D-03-1.68965234D-03-4.35241619D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000094172 0.000175826 -0.000093347 2 15 0.000153029 -0.000245325 -0.000099811 3 6 0.000151804 -0.000013743 0.000210769 4 6 -0.000167961 0.000174519 -0.000050165 5 6 -0.000040363 0.000103764 -0.000084838 6 1 -0.000109822 0.000050775 -0.000044932 7 6 -0.000167142 -0.000143629 0.000163031 8 6 0.000047113 -0.000053318 0.000046241 9 1 0.000057638 -0.000098834 0.000050950 10 6 0.000112452 0.000155706 0.000006740 11 6 -0.000013648 -0.000139134 0.000006543 12 1 -0.000061453 -0.000001967 -0.000016368 13 6 -0.000016660 -0.000033136 -0.000158836 14 1 0.000037120 -0.000056641 0.000038293 15 6 0.000029773 0.000040488 0.000107499 16 6 0.000051828 -0.000125139 -0.000157696 17 6 -0.000035471 0.000014967 -0.000078348 18 1 0.000021114 0.000048322 -0.000100544 19 6 0.000079845 0.000272275 0.000011462 20 6 0.000023062 -0.000061127 0.000052140 21 1 -0.000041524 0.000020979 0.000108486 22 6 -0.000025911 0.000023914 0.000186421 23 6 -0.000116033 0.000051658 0.000006748 24 1 0.000039039 -0.000006568 -0.000006938 25 6 -0.000210401 0.000089441 -0.000143095 26 1 0.000041738 -0.000159002 0.000000919 27 6 -0.000133860 0.000059150 0.000167228 28 6 0.000147677 -0.000143326 -0.000062725 29 6 0.000031302 -0.000107326 -0.000079011 30 1 0.000110853 -0.000056104 -0.000043426 31 6 0.000165651 0.000149800 0.000165221 32 6 -0.000045696 0.000049109 0.000053502 33 1 -0.000060585 0.000099459 0.000049812 34 6 -0.000124704 -0.000137889 0.000024568 35 6 -0.000026919 0.000125318 0.000020949 36 1 -0.000036012 -0.000029692 0.000039075 37 6 0.000046743 0.000069813 -0.000174518 38 1 -0.000004136 0.000081194 0.000074594 39 6 0.000031349 -0.000000425 0.000076190 40 6 -0.000074609 0.000111807 -0.000162605 41 6 0.000023300 -0.000024178 -0.000060657 42 1 -0.000017949 -0.000054194 -0.000103093 43 6 -0.000072098 -0.000279527 -0.000010393 44 6 -0.000030920 0.000080323 0.000062325 45 1 0.000040955 -0.000018362 0.000111056 46 6 0.000077393 -0.000047914 0.000183488 47 6 0.000120276 -0.000045838 0.000006185 48 1 -0.000052028 0.000016623 -0.000024806 49 6 0.000139661 -0.000082550 -0.000140961 50 1 -0.000062081 0.000145496 -0.000006559 51 14 0.000034930 -0.000052601 -0.000114278 52 1 0.000001767 -0.000016602 0.000097112 53 1 0.000020216 -0.000010427 0.000104673 54 1 0.000023253 -0.000138386 -0.000009641 55 1 0.000019057 -0.000023757 0.000121597 56 1 -0.000003572 0.000028017 0.000109517 57 1 -0.000012757 0.000003474 0.000107004 58 1 0.000096660 -0.000043775 -0.000040073 59 1 -0.000061954 -0.000016345 -0.000118005 60 1 -0.000012309 0.000127799 -0.000009984 61 1 0.000021680 0.000041769 0.000131295 62 1 -0.000004287 -0.000078767 -0.000088718 63 1 0.000032252 0.000061717 -0.000028909 64 1 -0.000099419 0.000034165 -0.000044509 65 1 0.000048958 0.000023605 -0.000110764 66 1 0.000003478 0.000081055 -0.000091400 67 1 -0.000032779 -0.000062024 -0.000031669 68 6 0.000094287 0.000049143 -0.000059881 69 1 -0.000018634 0.000055340 0.000044773 70 1 0.000028819 -0.000072673 0.000019774 71 1 -0.000069151 0.000007464 -0.000054009 72 6 -0.000093651 -0.000049741 -0.000062397 73 1 0.000018290 -0.000054181 0.000045108 74 1 -0.000027872 0.000071417 0.000018418 75 1 0.000069709 -0.000008562 -0.000052438 76 6 -0.000065938 -0.000158789 -0.000076650 77 1 0.000092144 -0.000000663 0.000066223 78 1 -0.000066051 0.000027852 0.000064445 79 1 0.000027975 0.000032729 -0.000063418 80 6 0.000061327 0.000154411 -0.000069737 81 1 0.000065322 -0.000026049 0.000064823 82 1 -0.000024347 -0.000033518 -0.000065892 83 1 -0.000105959 0.000001063 0.000070846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279527 RMS 0.000087625 Leave Link 716 at Thu Jun 30 21:34:51 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317194 RMS 0.000124084 Search for a local minimum. Step number 17 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12408D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 4 3 6 5 7 9 8 11 10 13 14 12 16 17 DE= -1.42D-04 DEPred=-1.48D-04 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4090D-02 4.0375D-01 Trust test= 9.56D-01 RLast= 1.35D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00240 0.00440 0.00449 0.00451 0.00459 Eigenvalues --- 0.00459 0.00474 0.00479 0.00484 0.00484 Eigenvalues --- 0.00512 0.00521 0.00549 0.01085 0.01102 Eigenvalues --- 0.01178 0.01236 0.01247 0.01273 0.01283 Eigenvalues --- 0.01308 0.01332 0.01354 0.01374 0.01400 Eigenvalues --- 0.01427 0.01430 0.01483 0.01532 0.01653 Eigenvalues --- 0.01794 0.01818 0.01881 0.01910 0.01922 Eigenvalues --- 0.01966 0.02025 0.02030 0.02036 0.02037 Eigenvalues --- 0.02040 0.02040 0.02043 0.02054 0.02055 Eigenvalues --- 0.02059 0.02072 0.02081 0.02317 0.02955 Eigenvalues --- 0.05304 0.05464 0.06480 0.06847 0.06875 Eigenvalues --- 0.06909 0.06934 0.06985 0.06998 0.07004 Eigenvalues --- 0.07006 0.07007 0.07024 0.07066 0.07073 Eigenvalues --- 0.07076 0.07092 0.07094 0.07096 0.07097 Eigenvalues --- 0.07099 0.07131 0.07161 0.07174 0.07176 Eigenvalues --- 0.07179 0.07238 0.09167 0.10836 0.11397 Eigenvalues --- 0.13666 0.13772 0.14175 0.15525 0.15924 Eigenvalues --- 0.15951 0.15997 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16019 0.16021 0.16034 0.16044 0.16058 Eigenvalues --- 0.16194 0.16543 0.19672 0.20981 0.21299 Eigenvalues --- 0.21396 0.22555 0.22848 0.23344 0.23418 Eigenvalues --- 0.23456 0.23473 0.23476 0.23478 0.23496 Eigenvalues --- 0.24172 0.24746 0.24881 0.24905 0.24926 Eigenvalues --- 0.24950 0.24962 0.24967 0.24982 0.24993 Eigenvalues --- 0.24995 0.24997 0.25000 0.25000 0.25150 Eigenvalues --- 0.25459 0.28409 0.28801 0.29513 0.29636 Eigenvalues --- 0.29951 0.30053 0.30078 0.30152 0.30179 Eigenvalues --- 0.30238 0.30383 0.30502 0.30797 0.31153 Eigenvalues --- 0.32373 0.33131 0.33173 0.33176 0.33183 Eigenvalues --- 0.33233 0.33267 0.33276 0.33305 0.33336 Eigenvalues --- 0.33371 0.33375 0.33381 0.33389 0.33403 Eigenvalues --- 0.33416 0.33420 0.33423 0.33427 0.33429 Eigenvalues --- 0.33430 0.33432 0.33434 0.33465 0.33468 Eigenvalues --- 0.33479 0.33489 0.33495 0.33500 0.33505 Eigenvalues --- 0.33526 0.33537 0.33597 0.33928 0.33975 Eigenvalues --- 0.34107 0.34480 0.34481 0.34488 0.34501 Eigenvalues --- 0.34529 0.34552 0.34576 0.34579 0.35328 Eigenvalues --- 0.36609 0.38703 0.38951 0.39051 0.39434 Eigenvalues --- 0.39880 0.40605 0.41602 0.42096 0.42264 Eigenvalues --- 0.42637 0.42916 0.43738 0.43933 0.44170 Eigenvalues --- 0.44530 0.44749 0.44924 0.45063 0.45146 Eigenvalues --- 0.45162 0.45469 0.45689 0.46395 0.49180 Eigenvalues --- 0.56189 0.66723 0.73470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.25661975D-05. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 1.42D-04 SmlDif= 1.00D-05 RMS Error= 0.3582779106D-03 NUsed= 2 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.90783 0.09217 Iteration 1 RMS(Cart)= 0.03007714 RMS(Int)= 0.00014531 Iteration 2 RMS(Cart)= 0.00029342 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000065 ITry= 1 IFail=0 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50598 -0.00020 0.00013 -0.00129 -0.00116 3.50482 R2 3.54529 -0.00017 0.00006 -0.00071 -0.00065 3.54464 R3 4.41714 -0.00027 0.00000 -0.00144 -0.00143 4.41571 R4 3.50589 -0.00024 0.00014 -0.00128 -0.00115 3.50474 R5 3.54529 -0.00014 0.00006 -0.00056 -0.00050 3.54479 R6 4.41722 -0.00025 -0.00001 -0.00154 -0.00154 4.41567 R7 2.68583 -0.00043 -0.00014 -0.00008 -0.00022 2.68561 R8 2.68080 -0.00023 -0.00019 0.00055 0.00036 2.68116 R9 2.64690 -0.00009 -0.00012 0.00031 0.00019 2.64709 R10 2.86135 -0.00005 -0.00004 -0.00018 -0.00022 2.86113 R11 2.06210 -0.00012 -0.00010 0.00015 0.00005 2.06214 R12 2.64114 -0.00022 -0.00014 0.00010 -0.00004 2.64110 R13 2.64196 -0.00018 -0.00018 0.00041 0.00023 2.64219 R14 2.85653 0.00007 0.00005 -0.00021 -0.00016 2.85637 R15 2.06209 -0.00012 -0.00009 0.00011 0.00001 2.06210 R16 2.64656 -0.00013 -0.00010 0.00010 -0.00001 2.64655 R17 2.86363 -0.00016 -0.00003 -0.00048 -0.00051 2.86312 R18 2.07582 0.00002 -0.00011 0.00052 0.00041 2.07623 R19 2.07329 -0.00011 -0.00014 0.00037 0.00022 2.07352 R20 2.07708 -0.00012 -0.00010 0.00009 -0.00001 2.07706 R21 2.07281 0.00001 -0.00011 0.00069 0.00058 2.07338 R22 2.07398 -0.00013 -0.00012 0.00019 0.00007 2.07405 R23 2.07824 -0.00008 -0.00011 0.00025 0.00014 2.07838 R24 2.70599 -0.00020 -0.00011 0.00024 0.00013 2.70612 R25 2.70561 -0.00029 -0.00019 0.00040 0.00020 2.70581 R26 2.63506 -0.00011 -0.00013 0.00032 0.00019 2.63525 R27 2.85856 -0.00006 0.00001 -0.00059 -0.00058 2.85798 R28 2.06087 -0.00011 -0.00010 0.00020 0.00010 2.06096 R29 2.64938 -0.00018 -0.00011 0.00003 -0.00008 2.64929 R30 2.63235 -0.00023 -0.00018 0.00030 0.00012 2.63246 R31 2.85232 0.00010 0.00002 0.00002 0.00005 2.85237 R32 2.06074 -0.00012 -0.00010 0.00014 0.00005 2.06079 R33 2.65542 -0.00008 -0.00006 0.00000 -0.00006 2.65535 R34 2.86170 -0.00016 -0.00004 -0.00040 -0.00044 2.86126 R35 2.07533 -0.00004 -0.00011 0.00034 0.00022 2.07555 R36 2.07367 -0.00012 -0.00012 0.00021 0.00009 2.07376 R37 2.07618 -0.00007 -0.00013 0.00043 0.00030 2.07648 R38 2.06631 -0.00016 -0.00004 -0.00038 -0.00042 2.06589 R39 2.07694 0.00002 -0.00013 0.00074 0.00061 2.07755 R40 2.07284 -0.00009 -0.00015 0.00045 0.00030 2.07314 R41 2.68576 -0.00024 -0.00013 0.00036 0.00023 2.68598 R42 2.68085 -0.00033 -0.00020 0.00035 0.00016 2.68100 R43 2.64689 -0.00005 -0.00012 0.00038 0.00027 2.64716 R44 2.86132 -0.00001 -0.00003 -0.00009 -0.00013 2.86120 R45 2.06210 -0.00013 -0.00010 0.00015 0.00004 2.06214 R46 2.64111 -0.00020 -0.00014 0.00010 -0.00004 2.64108 R47 2.64198 -0.00019 -0.00018 0.00034 0.00016 2.64215 R48 2.85653 0.00007 0.00005 -0.00021 -0.00016 2.85637 R49 2.06209 -0.00012 -0.00009 0.00011 0.00001 2.06210 R50 2.64656 -0.00016 -0.00010 0.00003 -0.00007 2.64649 R51 2.86365 -0.00009 -0.00004 -0.00043 -0.00047 2.86319 R52 2.07585 -0.00005 -0.00012 0.00033 0.00021 2.07606 R53 2.07329 -0.00010 -0.00014 0.00038 0.00023 2.07353 R54 2.07709 -0.00013 -0.00011 0.00006 -0.00004 2.07705 R55 2.07284 0.00006 -0.00012 0.00072 0.00060 2.07345 R56 2.07395 -0.00012 -0.00012 0.00020 0.00008 2.07403 R57 2.07824 -0.00006 -0.00011 0.00030 0.00019 2.07843 R58 2.70602 -0.00022 -0.00011 0.00020 0.00010 2.70611 R59 2.70561 -0.00025 -0.00019 0.00052 0.00032 2.70594 R60 2.63505 -0.00013 -0.00013 0.00029 0.00016 2.63521 R61 2.85859 -0.00008 0.00001 -0.00063 -0.00062 2.85797 R62 2.06087 -0.00011 -0.00010 0.00020 0.00009 2.06096 R63 2.64939 -0.00018 -0.00011 0.00000 -0.00011 2.64928 R64 2.63234 -0.00024 -0.00018 0.00027 0.00010 2.63243 R65 2.85229 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0.00171 0.00221 3.07803 D67 -3.04282 -0.00003 0.00128 -0.00820 -0.00692 -3.04975 D68 0.16380 -0.00004 0.00108 -0.00819 -0.00711 0.15669 D69 0.04881 -0.00010 -0.00007 -0.00402 -0.00409 0.04472 D70 -3.02775 -0.00011 -0.00027 -0.00401 -0.00427 -3.03203 D71 3.14051 0.00000 0.00001 0.00017 0.00018 3.14069 D72 0.00050 -0.00000 -0.00022 0.00163 0.00141 0.00191 D73 0.02054 -0.00004 -0.00031 0.00057 0.00026 0.02080 D74 -3.11948 -0.00005 -0.00054 0.00203 0.00149 -3.11798 D75 1.17575 -0.00004 0.00016 -0.00521 -0.00505 1.17070 D76 -3.00827 -0.00004 0.00001 -0.00460 -0.00459 -3.01286 D77 -0.89801 -0.00005 -0.00003 -0.00451 -0.00454 -0.90255 D78 -1.98804 0.00001 0.00049 -0.00563 -0.00515 -1.99318 D79 0.11113 0.00000 0.00034 -0.00502 -0.00469 0.10644 D80 2.22138 0.00000 0.00030 -0.00493 -0.00463 2.21675 D81 0.03618 -0.00004 0.00015 -0.00338 -0.00323 0.03295 D82 -3.08790 -0.00002 0.00052 -0.00360 -0.00308 -3.09098 D83 -3.10383 -0.00005 -0.00008 -0.00191 -0.00199 -3.10582 D84 0.05528 -0.00003 0.00030 -0.00214 -0.00184 0.05344 D85 3.11286 0.00004 -0.00001 0.00260 0.00259 3.11545 D86 -0.03009 0.00002 -0.00005 0.00137 0.00132 -0.02877 D87 -0.04637 0.00002 -0.00038 0.00282 0.00244 -0.04393 D88 3.09386 -0.00001 -0.00042 0.00159 0.00117 3.09503 D89 1.39320 -0.00005 0.00072 -0.01162 -0.01090 1.38230 D90 -2.80103 -0.00003 0.00066 -0.01098 -0.01032 -2.81136 D91 -0.68306 -0.00005 0.00070 -0.01156 -0.01086 -0.69392 D92 -1.73025 -0.00003 0.00111 -0.01185 -0.01075 -1.74099 D93 0.35870 -0.00001 0.00105 -0.01122 -0.01017 0.34853 D94 2.47667 -0.00003 0.00109 -0.01179 -0.01070 2.46597 D95 -0.01235 0.00005 0.00001 0.00231 0.00232 -0.01003 D96 3.06893 0.00006 0.00018 0.00238 0.00256 3.07149 D97 3.12789 0.00003 -0.00003 0.00109 0.00107 3.12896 D98 -0.07401 0.00003 0.00014 0.00116 0.00130 -0.07271 D99 -0.70930 -0.00003 -0.00173 0.00243 0.00070 -0.70860 D100 1.36797 -0.00004 -0.00178 0.00269 0.00091 1.36889 D101 -2.82995 -0.00003 -0.00167 0.00206 0.00040 -2.82956 D102 2.49599 -0.00004 -0.00191 0.00240 0.00048 2.49647 D103 -1.70992 -0.00006 -0.00196 0.00266 0.00069 -1.70923 D104 0.37534 -0.00004 -0.00185 0.00203 0.00017 0.37551 D105 -3.07064 0.00002 -0.00051 0.00162 0.00110 -3.06954 D106 0.05484 0.00004 -0.00013 0.00006 -0.00007 0.05477 D107 -0.07433 0.00004 -0.00010 0.00154 0.00144 -0.07290 D108 3.05115 0.00006 0.00029 -0.00002 0.00026 3.05141 D109 3.06190 0.00007 0.00067 -0.00223 -0.00156 3.06034 D110 -0.06134 0.00002 0.00048 -0.00380 -0.00332 -0.06466 D111 0.06887 -0.00005 0.00026 -0.00270 -0.00244 0.06644 D112 -3.05437 -0.00011 0.00007 -0.00427 -0.00420 -3.05857 D113 -3.13630 0.00001 0.00008 -0.00009 -0.00001 -3.13631 D114 0.02444 0.00000 -0.00009 0.00058 0.00050 0.02493 D115 0.02068 -0.00001 -0.00029 0.00139 0.00109 0.02177 D116 -3.10178 -0.00002 -0.00046 0.00206 0.00160 -3.10018 D117 1.29366 0.00001 -0.00092 0.00727 0.00635 1.30001 D118 -2.88503 0.00001 -0.00088 0.00686 0.00599 -2.87904 D119 -0.78234 -0.00002 -0.00094 0.00675 0.00581 -0.77653 D120 -1.86384 0.00003 -0.00054 0.00573 0.00519 -1.85865 D121 0.24066 0.00002 -0.00049 0.00533 0.00483 0.24549 D122 2.34334 -0.00000 -0.00056 0.00521 0.00466 2.34800 D123 0.03096 -0.00002 0.00012 -0.00148 -0.00137 0.02959 D124 -3.11304 -0.00000 0.00021 -0.00083 -0.00063 -3.11367 D125 -3.09137 -0.00003 -0.00005 -0.00081 -0.00086 -3.09223 D126 0.04782 -0.00001 0.00004 -0.00016 -0.00012 0.04770 D127 3.09467 0.00004 -0.00008 0.00201 0.00193 3.09660 D128 -0.03671 0.00000 0.00005 0.00025 0.00029 -0.03641 D129 -0.04452 0.00002 -0.00017 0.00136 0.00119 -0.04333 D130 3.10729 -0.00002 -0.00004 -0.00041 -0.00045 3.10685 D131 1.53113 0.00001 -0.00039 0.00462 0.00423 1.53536 D132 -2.66556 0.00001 -0.00037 0.00450 0.00412 -2.66143 D133 -0.55352 -0.00000 -0.00040 0.00452 0.00412 -0.54940 D134 -1.61295 0.00003 -0.00030 0.00530 0.00500 -1.60795 D135 0.47355 0.00003 -0.00028 0.00517 0.00489 0.47844 D136 2.58559 0.00002 -0.00031 0.00519 0.00489 2.59047 D137 -0.01324 0.00004 -0.00024 0.00185 0.00161 -0.01163 D138 3.11090 0.00008 -0.00006 0.00332 0.00326 3.11416 D139 3.13851 0.00000 -0.00011 0.00010 -0.00001 3.13850 D140 -0.02054 0.00004 0.00007 0.00157 0.00164 -0.01890 D141 0.78290 0.00002 -0.00224 0.02184 0.01960 0.80251 D142 2.88568 0.00005 -0.00228 0.02257 0.02029 2.90597 D143 -1.31142 0.00012 -0.00227 0.02334 0.02107 -1.29035 D144 -2.34059 -0.00003 -0.00242 0.02030 0.01787 -2.32271 D145 -0.23781 0.00000 -0.00246 0.02102 0.01856 -0.21925 D146 1.84827 0.00007 -0.00245 0.02180 0.01935 1.86762 D147 3.05388 0.00003 -0.00115 0.00460 0.00346 3.05733 D148 -0.11018 0.00008 -0.00082 0.00471 0.00389 -0.10629 D149 -0.04315 0.00006 0.00018 0.00238 0.00256 -0.04059 D150 3.07599 0.00011 0.00050 0.00249 0.00299 3.07897 D151 -3.04326 -0.00004 0.00136 -0.00687 -0.00551 -3.04876 D152 0.16284 -0.00002 0.00119 -0.00623 -0.00504 0.15780 D153 0.04889 -0.00008 -0.00009 -0.00444 -0.00453 0.04436 D154 -3.02819 -0.00006 -0.00027 -0.00380 -0.00407 -3.03227 D155 3.14059 0.00000 -0.00000 0.00017 0.00017 3.14077 D156 0.00019 -0.00000 -0.00020 0.00165 0.00145 0.00164 D157 0.02055 -0.00004 -0.00031 0.00006 -0.00025 0.02031 D158 -3.11985 -0.00005 -0.00051 0.00154 0.00103 -3.11882 D159 1.17585 -0.00004 0.00016 -0.00572 -0.00556 1.17029 D160 -3.00819 -0.00005 0.00001 -0.00512 -0.00511 -3.01330 D161 -0.89792 -0.00005 -0.00003 -0.00498 -0.00501 -0.90293 D162 -1.98788 0.00001 0.00048 -0.00561 -0.00513 -1.99301 D163 0.11127 0.00000 0.00033 -0.00501 -0.00468 0.10659 D164 2.22154 0.00000 0.00029 -0.00487 -0.00458 2.21696 D165 0.03649 -0.00004 0.00012 -0.00349 -0.00336 0.03313 D166 -3.08685 -0.00003 0.00045 -0.00394 -0.00349 -3.09035 D167 -3.10391 -0.00005 -0.00007 -0.00200 -0.00208 -3.10598 D168 0.05593 -0.00003 0.00025 -0.00246 -0.00220 0.05373 D169 3.11306 0.00003 -0.00001 0.00247 0.00246 3.11552 D170 -0.03021 0.00002 -0.00004 0.00129 0.00125 -0.02896 D171 -0.04690 0.00002 -0.00034 0.00292 0.00258 -0.04432 D172 3.09301 0.00001 -0.00036 0.00174 0.00138 3.09439 D173 -2.80114 -0.00003 0.00066 -0.01070 -0.01004 -2.81118 D174 -0.68307 -0.00005 0.00070 -0.01124 -0.01054 -0.69361 D175 1.39319 -0.00005 0.00071 -0.01132 -0.01061 1.38258 D176 0.35934 -0.00001 0.00100 -0.01117 -0.01017 0.34917 D177 2.47742 -0.00003 0.00104 -0.01171 -0.01067 2.46674 D178 -1.72951 -0.00004 0.00105 -0.01180 -0.01074 -1.74026 D179 -0.01243 0.00004 0.00002 0.00266 0.00269 -0.00974 D180 3.06934 0.00002 0.00017 0.00216 0.00234 3.07168 D181 3.12750 0.00003 0.00000 0.00149 0.00149 3.12899 D182 -0.07391 0.00001 0.00015 0.00099 0.00114 -0.07278 D183 -0.70947 -0.00003 -0.00170 0.00400 0.00231 -0.70716 D184 1.36781 -0.00004 -0.00175 0.00440 0.00265 1.37045 D185 -2.83012 -0.00004 -0.00164 0.00367 0.00203 -2.82808 D186 2.49530 -0.00001 -0.00186 0.00458 0.00271 2.49802 D187 -1.71061 -0.00002 -0.00192 0.00497 0.00305 -1.70755 D188 0.37465 -0.00002 -0.00181 0.00425 0.00244 0.37710 Item Value Threshold Converged? Maximum Force 0.001317 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.123302 0.001800 NO RMS Displacement 0.030116 0.001200 NO Predicted change in Energy=-2.728493D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 21:34:54 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.22D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.733831 0.194545 0.959186 2 15 0 1.731373 -0.207574 0.955477 3 6 0 -3.335619 -0.185401 0.104953 4 6 0 -4.451361 0.670985 0.308500 5 6 0 -5.685191 0.340156 -0.266300 6 1 0 -6.531579 1.010097 -0.106273 7 6 0 -5.869739 -0.825691 -1.014671 8 6 0 -4.778848 -1.689790 -1.149659 9 1 0 -4.907572 -2.627252 -1.693118 10 6 0 -3.522463 -1.401034 -0.602394 11 6 0 -4.370175 1.931454 1.143342 12 1 0 -3.831580 2.735679 0.623476 13 6 0 -2.419609 -2.425113 -0.777021 14 1 0 -1.880992 -2.619976 0.158789 15 6 0 -1.307366 1.972874 0.541947 16 6 0 -0.616877 2.702031 1.562841 17 6 0 -0.171415 3.997835 1.303758 18 1 0 0.351755 4.537777 2.093819 19 6 0 -0.376711 4.626196 0.067447 20 6 0 -1.085894 3.928943 -0.907979 21 1 0 -1.278814 4.407827 -1.868548 22 6 0 -1.564867 2.623257 -0.707415 23 6 0 -0.372386 2.126186 2.939763 24 1 0 0.324419 1.278165 2.898978 25 6 0 -2.399303 2.025670 -1.820586 26 1 0 -2.219253 0.957257 -1.966232 27 6 0 3.329210 0.186357 0.100269 28 6 0 4.463671 -0.638668 0.329609 29 6 0 5.692548 -0.292172 -0.246657 30 1 0 6.553696 -0.937623 -0.066057 31 6 0 5.853847 0.859643 -1.021630 32 6 0 4.743889 1.694571 -1.182095 33 1 0 4.853559 2.621809 -1.746858 34 6 0 3.491811 1.389374 -0.633961 35 6 0 4.409658 -1.878755 1.196621 36 1 0 3.897223 -2.710726 0.694461 37 6 0 2.365764 2.382318 -0.838187 38 1 0 1.818927 2.587971 0.090560 39 6 0 1.314574 -1.986711 0.531621 40 6 0 0.619767 -2.720564 1.546197 41 6 0 0.180121 -4.017116 1.281097 42 1 0 -0.346529 -4.560621 2.066388 43 6 0 0.395189 -4.641677 0.044526 44 6 0 1.108396 -3.939799 -0.924607 45 1 0 1.308799 -4.415649 -1.885148 46 6 0 1.581905 -2.633096 -0.717824 47 6 0 0.363833 -2.148554 2.922631 48 1 0 -0.335411 -1.302684 2.878768 49 6 0 2.421345 -2.030311 -1.824456 50 1 0 2.240055 -0.961792 -1.967809 51 14 0 -0.003111 -0.008506 -0.597579 52 1 0 3.491286 -2.134206 -1.594106 53 1 0 2.220394 -2.548365 -2.770380 54 1 0 -2.836226 -3.375987 -1.133197 55 1 0 -1.670638 -2.095055 -1.511682 56 1 0 -3.470287 2.130912 -1.595688 57 1 0 -2.192146 2.546288 -2.763762 58 1 0 5.424457 -2.207104 1.454214 59 1 0 3.856689 -1.689219 2.127417 60 1 0 2.761221 3.333446 -1.217052 61 1 0 1.627534 2.016071 -1.566586 62 1 0 -0.062859 -2.915888 3.580955 63 1 0 1.293611 -1.770019 3.369434 64 1 0 -5.377445 2.293693 1.384516 65 1 0 -3.828906 1.751600 2.082905 66 1 0 0.052136 2.890709 3.602745 67 1 0 -1.306504 1.749718 3.379209 68 6 0 -7.202512 -1.141317 -1.654048 69 1 0 -7.274764 -0.691946 -2.656899 70 1 0 -7.341922 -2.224460 -1.767907 71 1 0 -8.033972 -0.744413 -1.056330 72 6 0 7.182381 1.191491 -1.661615 73 1 0 7.270373 0.721217 -2.653566 74 1 0 7.297338 2.274709 -1.799557 75 1 0 8.019567 0.827716 -1.050954 76 6 0 0.176737 6.005191 -0.197842 77 1 0 1.249787 5.951360 -0.439004 78 1 0 -0.332215 6.484050 -1.043842 79 1 0 0.074002 6.650507 0.685010 80 6 0 -0.152815 -6.021422 -0.227975 81 1 0 0.363045 -6.496807 -1.071749 82 1 0 -0.054462 -6.668754 0.653897 83 1 0 -1.224346 -5.969565 -0.476279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1119597 0.0720027 0.0512973 Leave Link 202 at Thu Jun 30 21:34:54 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5232.1246546200 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1905836063 Hartrees. Nuclear repulsion after empirical dispersion term = 5231.9340710137 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 21:34:55 2016, MaxMem= 2147483648 cpu: 5.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.86D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.53D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1181988948 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1134 1134 1134 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 21:43:32 2016, MaxMem= 2147483648 cpu: 4124.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 21:43:33 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000499 -0.000277 -0.000747 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57492770180 Leave Link 401 at Thu Jun 30 21:43:56 2016, MaxMem= 2147483648 cpu: 178.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92340858789 DIIS: error= 1.26D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92340858789 IErMin= 1 ErrMin= 1.26D-03 ErrMax= 1.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 1.49D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=5.73D-05 MaxDP=2.24D-03 OVMax= 1.12D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.73D-05 CP: 1.00D+00 E= -2369.92595540793 Delta-E= -0.002546820044 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92595540793 IErMin= 2 ErrMin= 7.28D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.49D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.440D-02 0.996D+00 Coeff: 0.440D-02 0.996D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.57D-06 MaxDP=1.20D-03 DE=-2.55D-03 OVMax= 2.52D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 9.56D-06 CP: 1.00D+00 9.93D-01 E= -2369.92590637523 Delta-E= 0.000049032695 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92595540793 IErMin= 2 ErrMin= 7.28D-05 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-05 BMatP= 1.07D-05 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: -0.236D-02 0.697D+00 0.306D+00 Coeff-En: 0.000D+00 0.782D+00 0.218D+00 Coeff: -0.101D-02 0.746D+00 0.255D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=8.11D-04 DE= 4.90D-05 OVMax= 1.76D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.92556714726 Delta-E= 0.000339227973 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92556714726 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=5.87D-06 MaxDP=8.11D-04 DE= 3.39D-04 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2369.92556902935 Delta-E= -0.000001882085 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92556902935 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-06 BMatP= 7.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D+00 0.553D+00 Coeff: 0.447D+00 0.553D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.70D-06 MaxDP=3.17D-04 DE=-1.88D-06 OVMax= 9.04D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 9.96D-01 E= -2369.92556938500 Delta-E= -0.000000355652 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92556938500 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 5.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.805D-01 0.468D+00 0.451D+00 Coeff: 0.805D-01 0.468D+00 0.451D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=2.07D-04 DE=-3.56D-07 OVMax= 6.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.38D-06 CP: 1.00D+00 1.01D+00 4.93D-01 E= -2369.92557418832 Delta-E= -0.000004803325 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92557418832 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.141D-02 0.286D+00 0.350D+00 0.362D+00 Coeff: 0.141D-02 0.286D+00 0.350D+00 0.362D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.53D-07 MaxDP=7.50D-05 DE=-4.80D-06 OVMax= 3.00D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.23D-07 CP: 1.00D+00 1.01D+00 5.54D-01 4.02D-01 E= -2369.92557530091 Delta-E= -0.000001112585 Rises=F Damp=F DIIS: error= 4.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92557530091 IErMin= 5 ErrMin= 4.26D-06 ErrMax= 4.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-02 0.146D+00 0.186D+00 0.231D+00 0.442D+00 Coeff: -0.479D-02 0.146D+00 0.186D+00 0.231D+00 0.442D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.07D-07 MaxDP=1.84D-05 DE=-1.11D-06 OVMax= 5.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.01D+00 5.54D-01 4.47D-01 6.44D-01 E= -2369.92557534366 Delta-E= -0.000000042748 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92557534366 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-02 0.664D-01 0.859D-01 0.113D+00 0.281D+00 0.456D+00 Coeff: -0.296D-02 0.664D-01 0.859D-01 0.113D+00 0.281D+00 0.456D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.10D-08 MaxDP=4.31D-06 DE=-4.27D-08 OVMax= 1.80D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 1.01D+00 5.50D-01 4.43D-01 6.61D-01 CP: 7.68D-01 E= -2369.92557534716 Delta-E= -0.000000003502 Rises=F Damp=F DIIS: error= 4.99D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92557534716 IErMin= 7 ErrMin= 4.99D-07 ErrMax= 4.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-10 BMatP= 3.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.226D-01 0.297D-01 0.412D-01 0.123D+00 0.310D+00 Coeff-Com: 0.475D+00 Coeff: -0.120D-02 0.226D-01 0.297D-01 0.412D-01 0.123D+00 0.310D+00 Coeff: 0.475D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.73D-08 MaxDP=4.03D-06 DE=-3.50D-09 OVMax= 7.43D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.03D-08 CP: 1.00D+00 1.01D+00 5.51D-01 4.42D-01 6.67D-01 CP: 7.85D-01 6.50D-01 E= -2369.92557534771 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92557534771 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 5.73D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-03 0.602D-02 0.806D-02 0.119D-01 0.443D-01 0.152D+00 Coeff-Com: 0.347D+00 0.432D+00 Coeff: -0.373D-03 0.602D-02 0.806D-02 0.119D-01 0.443D-01 0.152D+00 Coeff: 0.347D+00 0.432D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.30D-08 MaxDP=2.21D-06 DE=-5.56D-10 OVMax= 4.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.82D-09 CP: 1.00D+00 1.01D+00 5.51D-01 4.43D-01 6.66D-01 CP: 7.92D-01 6.89D-01 5.19D-01 E= -2369.92557534789 Delta-E= -0.000000000180 Rises=F Damp=F DIIS: error= 6.40D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92557534789 IErMin= 9 ErrMin= 6.40D-08 ErrMax= 6.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.177D-02 0.244D-02 0.387D-02 0.171D-01 0.681D-01 Coeff-Com: 0.180D+00 0.294D+00 0.434D+00 Coeff: -0.144D-03 0.177D-02 0.244D-02 0.387D-02 0.171D-01 0.681D-01 Coeff: 0.180D+00 0.294D+00 0.434D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.97D-09 MaxDP=7.38D-07 DE=-1.80D-10 OVMax= 1.17D-06 SCF Done: E(RB97D) = -2369.92557535 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0032 KE= 2.362339976212D+03 PE=-1.602343815373D+04 EE= 6.059238531158D+03 Leave Link 502 at Thu Jun 30 21:50:15 2016, MaxMem= 2147483648 cpu: 2973.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 21:50:17 2016, MaxMem= 2147483648 cpu: 16.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 21:50:17 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 21:51:31 2016, MaxMem= 2147483648 cpu: 584.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.48139210D-02 1.17093252D-02-4.32717883D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000011375 0.000248039 -0.000074783 2 15 0.000003039 0.000130673 0.000124629 3 6 0.000155219 -0.000404860 -0.000100095 4 6 -0.000060824 0.000157719 -0.000121717 5 6 -0.000049019 0.000175922 -0.000006705 6 1 -0.000135814 0.000068110 -0.000033842 7 6 -0.000203020 -0.000168424 0.000130898 8 6 0.000045018 -0.000147070 0.000057362 9 1 0.000027797 -0.000102270 0.000071748 10 6 0.000213153 0.000046643 -0.000007570 11 6 0.000346350 -0.000102150 0.000203500 12 1 0.000435516 0.000297636 0.000350516 13 6 -0.000199454 -0.000158611 -0.000095447 14 1 -0.000003809 -0.000102373 -0.000061061 15 6 -0.000354216 -0.000175346 -0.000149186 16 6 0.000067405 -0.000289793 -0.000342952 17 6 0.000037215 0.000131115 0.000053161 18 1 0.000041483 0.000083081 -0.000115193 19 6 0.000090732 0.000271740 -0.000203344 20 6 -0.000109770 -0.000183372 0.000178446 21 1 -0.000040368 0.000010116 0.000150506 22 6 -0.000319175 0.000050056 0.000143388 23 6 -0.000159328 0.000193390 0.000154132 24 1 0.000095726 -0.000118595 -0.000015782 25 6 0.000310701 0.000030784 -0.000206181 26 1 0.000031657 0.000039058 0.000041795 27 6 -0.000151267 -0.000089903 -0.000142819 28 6 0.000329730 -0.000285004 -0.000072158 29 6 0.000096573 -0.000158387 -0.000058077 30 1 0.000127944 -0.000056084 -0.000039708 31 6 0.000175186 0.000167510 0.000167303 32 6 0.000015228 0.000065707 0.000010790 33 1 -0.000053388 0.000113899 0.000061767 34 6 -0.000237291 -0.000077795 -0.000121708 35 6 0.000166718 0.000285032 0.000020611 36 1 0.000352909 0.000013946 -0.000162653 37 6 -0.000073036 -0.000358776 -0.000055942 38 1 -0.000135050 -0.000019549 -0.000068332 39 6 -0.000338121 0.000070616 0.000081541 40 6 -0.000129487 0.000294758 -0.000234143 41 6 -0.000052597 -0.000052973 -0.000045647 42 1 -0.000037679 -0.000074287 -0.000104998 43 6 -0.000027796 -0.000243430 -0.000059932 44 6 0.000176715 0.000105151 0.000157543 45 1 0.000028057 -0.000015770 0.000137928 46 6 -0.000082616 0.000020225 0.000348894 47 6 0.000071175 -0.000176575 0.000172782 48 1 -0.000130323 0.000126692 0.000103409 49 6 -0.000152525 -0.000173695 -0.000096365 50 1 0.000100534 0.000031133 0.000076260 51 14 -0.000052347 0.000872594 -0.000072845 52 1 0.000117104 -0.000056990 0.000087720 53 1 -0.000020968 -0.000076280 0.000182468 54 1 -0.000004008 -0.000168879 0.000048036 55 1 -0.000027846 -0.000051031 0.000204601 56 1 -0.000218563 -0.000085763 -0.000150422 57 1 -0.000036052 0.000101061 0.000184201 58 1 0.000185115 0.000016722 -0.000064552 59 1 -0.000001869 -0.000054114 -0.000105241 60 1 0.000022982 0.000141977 0.000060574 61 1 -0.000257789 -0.000282883 0.000014431 62 1 0.000002690 -0.000127729 -0.000097651 63 1 0.000040224 0.000121245 -0.000067505 64 1 -0.000146245 0.000090478 -0.000033052 65 1 0.000147499 -0.000006571 -0.000129313 66 1 -0.000003208 0.000126732 -0.000099291 67 1 -0.000053764 -0.000111097 -0.000066369 68 6 0.000223317 0.000115445 -0.000127178 69 1 -0.000053503 0.000061935 0.000113351 70 1 0.000022438 -0.000122819 0.000032173 71 1 -0.000127414 0.000015913 -0.000073037 72 6 -0.000222202 -0.000115807 -0.000137242 73 1 0.000060223 -0.000064100 0.000120690 74 1 -0.000028698 0.000130079 0.000038084 75 1 0.000129871 -0.000006701 -0.000073049 76 6 -0.000056817 -0.000266590 -0.000075889 77 1 0.000126761 0.000074796 0.000086293 78 1 -0.000083853 0.000054199 0.000103589 79 1 0.000010763 0.000064924 -0.000111229 80 6 0.000064320 0.000283383 -0.000073587 81 1 0.000080762 -0.000046606 0.000105568 82 1 -0.000014916 -0.000059591 -0.000107910 83 1 -0.000141184 -0.000061592 0.000081014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872594 RMS 0.000154805 Leave Link 716 at Thu Jun 30 21:51:31 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903145 RMS 0.000389318 Search for a local minimum. Step number 18 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38932D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 6 5 7 9 8 11 10 13 14 15 12 16 17 18 DE= 7.19D-05 DEPred=-2.73D-05 R=-2.64D+00 Trust test=-2.64D+00 RLast= 1.02D-01 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00095 0.00392 0.00442 0.00451 0.00459 Eigenvalues --- 0.00462 0.00474 0.00475 0.00483 0.00484 Eigenvalues --- 0.00508 0.00521 0.01083 0.01111 0.01154 Eigenvalues --- 0.01224 0.01236 0.01242 0.01272 0.01294 Eigenvalues --- 0.01307 0.01330 0.01369 0.01381 0.01422 Eigenvalues --- 0.01430 0.01478 0.01516 0.01656 0.01779 Eigenvalues --- 0.01800 0.01863 0.01880 0.01887 0.01950 Eigenvalues --- 0.02022 0.02030 0.02033 0.02037 0.02039 Eigenvalues --- 0.02040 0.02041 0.02054 0.02055 0.02059 Eigenvalues --- 0.02072 0.02081 0.02315 0.02632 0.03213 Eigenvalues --- 0.05412 0.05674 0.06665 0.06843 0.06896 Eigenvalues --- 0.06909 0.06974 0.07000 0.07002 0.07008 Eigenvalues --- 0.07009 0.07018 0.07025 0.07060 0.07072 Eigenvalues --- 0.07089 0.07090 0.07093 0.07093 0.07099 Eigenvalues --- 0.07112 0.07150 0.07169 0.07170 0.07185 Eigenvalues --- 0.07227 0.07545 0.09138 0.10915 0.12003 Eigenvalues --- 0.13673 0.13759 0.14139 0.15400 0.15762 Eigenvalues --- 0.15938 0.15997 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16015 Eigenvalues --- 0.16017 0.16026 0.16034 0.16058 0.16082 Eigenvalues --- 0.16098 0.16564 0.20583 0.21179 0.21342 Eigenvalues --- 0.21700 0.22599 0.22896 0.23386 0.23438 Eigenvalues --- 0.23467 0.23474 0.23476 0.23479 0.23539 Eigenvalues --- 0.24394 0.24793 0.24860 0.24905 0.24917 Eigenvalues --- 0.24949 0.24959 0.24982 0.24986 0.24987 Eigenvalues --- 0.24996 0.24999 0.25000 0.25191 0.25280 Eigenvalues --- 0.26998 0.28716 0.28905 0.29604 0.30007 Eigenvalues --- 0.30052 0.30087 0.30113 0.30172 0.30238 Eigenvalues --- 0.30395 0.30407 0.30502 0.30714 0.32963 Eigenvalues --- 0.33081 0.33171 0.33178 0.33183 0.33221 Eigenvalues --- 0.33245 0.33274 0.33290 0.33322 0.33359 Eigenvalues --- 0.33375 0.33386 0.33390 0.33406 0.33416 Eigenvalues --- 0.33420 0.33423 0.33428 0.33429 0.33430 Eigenvalues --- 0.33432 0.33445 0.33450 0.33465 0.33477 Eigenvalues --- 0.33492 0.33495 0.33501 0.33505 0.33528 Eigenvalues --- 0.33554 0.33682 0.33807 0.33934 0.33977 Eigenvalues --- 0.34479 0.34480 0.34488 0.34518 0.34551 Eigenvalues --- 0.34564 0.34578 0.34615 0.34978 0.36513 Eigenvalues --- 0.37720 0.38726 0.39004 0.39115 0.39575 Eigenvalues --- 0.39983 0.41866 0.42077 0.42327 0.42536 Eigenvalues --- 0.42813 0.43647 0.43740 0.44208 0.44394 Eigenvalues --- 0.44745 0.44780 0.45064 0.45128 0.45160 Eigenvalues --- 0.45213 0.45831 0.46064 0.47438 0.52377 Eigenvalues --- 0.59611 0.68656 0.78166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-9.89367515D-05. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= 1.42D-04 SmlDif= 1.00D-05 RMS Error= 0.7048585852D-03 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.22202 0.84799 -0.07000 Iteration 1 RMS(Cart)= 0.03268294 RMS(Int)= 0.00017047 Iteration 2 RMS(Cart)= 0.00033872 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000067 ITry= 1 IFail=0 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50482 0.00003 0.00081 -0.00116 -0.00036 3.50446 R2 3.54464 0.00007 0.00046 -0.00080 -0.00034 3.54430 R3 4.41571 -0.00010 0.00111 -0.00211 -0.00100 4.41471 R4 3.50474 0.00020 0.00079 -0.00100 -0.00022 3.50452 R5 3.54479 -0.00021 0.00034 -0.00068 -0.00034 3.54445 R6 4.41567 0.00012 0.00121 -0.00198 -0.00077 4.41491 R7 2.68561 0.00065 0.00028 0.00022 0.00050 2.68611 R8 2.68116 -0.00056 -0.00013 0.00050 0.00037 2.68153 R9 2.64709 0.00004 -0.00006 0.00013 0.00007 2.64716 R10 2.86113 0.00016 0.00020 -0.00038 -0.00018 2.86095 R11 2.06214 -0.00015 0.00004 -0.00024 -0.00019 2.06195 R12 2.64110 -0.00027 0.00013 -0.00076 -0.00062 2.64048 R13 2.64219 -0.00040 -0.00005 -0.00034 -0.00039 2.64181 R14 2.85637 0.00010 0.00009 0.00000 0.00010 2.85646 R15 2.06210 -0.00013 0.00006 -0.00028 -0.00022 2.06188 R16 2.64655 -0.00036 0.00008 -0.00046 -0.00038 2.64617 R17 2.86312 -0.00001 0.00042 -0.00152 -0.00110 2.86202 R18 2.07623 -0.00052 -0.00023 0.00015 -0.00008 2.07615 R19 2.07352 -0.00015 -0.00006 0.00015 0.00009 2.07360 R20 2.07706 -0.00019 0.00009 -0.00036 -0.00027 2.07680 R21 2.07338 -0.00005 -0.00037 0.00078 0.00041 2.07379 R22 2.07405 -0.00018 0.00004 -0.00013 -0.00010 2.07395 R23 2.07838 -0.00010 -0.00002 -0.00010 -0.00012 2.07825 R24 2.70612 -0.00024 -0.00002 0.00051 0.00049 2.70660 R25 2.70581 -0.00015 -0.00001 -0.00008 -0.00009 2.70573 R26 2.63525 -0.00025 -0.00005 -0.00002 -0.00007 2.63518 R27 2.85798 0.00004 0.00044 -0.00111 -0.00067 2.85731 R28 2.06096 -0.00015 0.00000 -0.00013 -0.00013 2.06084 R29 2.64929 -0.00013 0.00015 -0.00063 -0.00048 2.64881 R30 2.63246 -0.00037 0.00005 -0.00044 -0.00040 2.63207 R31 2.85237 0.00007 -0.00005 0.00035 0.00030 2.85267 R32 2.06079 -0.00015 0.00004 -0.00023 -0.00019 2.06060 R33 2.65535 0.00001 0.00010 -0.00034 -0.00024 2.65511 R34 2.86126 0.00017 0.00037 -0.00064 -0.00026 2.86100 R35 2.07555 -0.00014 -0.00009 0.00010 0.00002 2.07557 R36 2.07376 -0.00016 0.00002 -0.00007 -0.00005 2.07371 R37 2.07648 -0.00013 -0.00013 0.00024 0.00011 2.07658 R38 2.06589 0.00001 0.00036 -0.00099 -0.00064 2.06526 R39 2.07755 -0.00026 -0.00037 0.00097 0.00060 2.07815 R40 2.07314 -0.00021 -0.00012 0.00021 0.00009 2.07323 R41 2.68598 -0.00120 -0.00007 0.00022 0.00014 2.68613 R42 2.68100 0.00051 0.00003 0.00060 0.00063 2.68163 R43 2.64716 -0.00026 -0.00012 0.00012 -0.00000 2.64715 R44 2.86120 -0.00012 0.00012 -0.00037 -0.00025 2.86095 R45 2.06214 -0.00014 0.00004 -0.00024 -0.00019 2.06195 R46 2.64108 -0.00036 0.00013 -0.00080 -0.00067 2.64041 R47 2.64215 -0.00018 0.00001 -0.00035 -0.00034 2.64180 R48 2.85637 0.00010 0.00009 0.00000 0.00010 2.85646 R49 2.06210 -0.00014 0.00006 -0.00028 -0.00022 2.06188 R50 2.64649 -0.00005 0.00014 -0.00043 -0.00029 2.64620 R51 2.86319 -0.00019 0.00039 -0.00156 -0.00117 2.86202 R52 2.07606 0.00017 -0.00007 0.00016 0.00009 2.07615 R53 2.07353 -0.00020 -0.00007 0.00015 0.00007 2.07360 R54 2.07705 -0.00009 0.00011 -0.00035 -0.00024 2.07681 R55 2.07345 -0.00013 -0.00038 0.00078 0.00040 2.07385 R56 2.07403 -0.00016 0.00003 -0.00011 -0.00008 2.07395 R57 2.07843 -0.00030 -0.00006 -0.00012 -0.00018 2.07825 R58 2.70611 -0.00009 0.00001 0.00054 0.00055 2.70666 R59 2.70594 -0.00074 -0.00011 -0.00009 -0.00020 2.70574 R60 2.63521 -0.00013 -0.00003 -0.00003 -0.00005 2.63516 R61 2.85797 0.00011 0.00047 -0.00112 -0.00065 2.85732 R62 2.06096 -0.00013 0.00001 -0.00013 -0.00012 2.06084 R63 2.64928 -0.00014 0.00017 -0.00069 -0.00052 2.64876 R64 2.63243 -0.00023 0.00006 -0.00043 -0.00037 2.63207 R65 2.85234 0.00012 -0.00005 0.00037 0.00032 2.85266 R66 2.06078 -0.00014 0.00004 -0.00022 -0.00018 2.06060 R67 2.65534 -0.00003 0.00008 -0.00033 -0.00025 2.65510 R68 2.86132 -0.00005 0.00031 -0.00067 -0.00036 2.86096 R69 2.07557 -0.00018 -0.00007 0.00005 -0.00003 2.07554 R70 2.07376 -0.00016 0.00002 -0.00006 -0.00005 2.07371 R71 2.07647 -0.00013 -0.00013 0.00024 0.00011 2.07658 R72 2.06590 0.00001 0.00035 -0.00098 -0.00063 2.06527 R73 2.07752 -0.00008 -0.00034 0.00097 0.00063 2.07815 R74 2.07314 -0.00020 -0.00012 0.00022 0.00010 2.07324 R75 2.08116 -0.00014 -0.00012 0.00028 0.00016 2.08131 R76 2.07491 -0.00013 -0.00006 0.00012 0.00005 2.07497 R77 2.07537 -0.00014 -0.00005 0.00006 0.00001 2.07538 R78 2.08116 -0.00014 -0.00012 0.00028 0.00015 2.08131 R79 2.07492 -0.00014 -0.00007 0.00012 0.00005 2.07497 R80 2.07536 -0.00015 -0.00005 0.00006 0.00001 2.07538 R81 2.08084 -0.00015 -0.00003 0.00001 -0.00001 2.08082 R82 2.07359 -0.00014 -0.00000 -0.00005 -0.00006 2.07353 R83 2.07562 -0.00012 -0.00011 0.00024 0.00013 2.07574 R84 2.07359 -0.00014 -0.00001 -0.00005 -0.00005 2.07353 R85 2.07561 -0.00011 -0.00011 0.00024 0.00013 2.07574 R86 2.08086 -0.00016 -0.00001 -0.00003 -0.00003 2.08083 A1 1.86307 0.00084 -0.00045 0.00004 -0.00042 1.86265 A2 1.89128 -0.00003 -0.00080 0.00301 0.00222 1.89350 A3 1.33439 -0.00058 0.00041 -0.00033 0.00009 1.33448 A4 1.86366 -0.00090 -0.00108 -0.00015 -0.00123 1.86242 A5 1.89118 0.00024 -0.00055 0.00330 0.00275 1.89394 A6 1.33429 0.00001 0.00050 -0.00033 0.00018 1.33447 A7 2.08131 0.00273 -0.00087 0.00449 0.00362 2.08494 A8 2.11634 -0.00254 0.00082 -0.00378 -0.00295 2.11339 A9 2.07638 -0.00022 -0.00030 -0.00021 -0.00051 2.07587 A10 2.08338 -0.00043 0.00012 -0.00029 -0.00017 2.08321 A11 2.13951 0.00152 0.00003 0.00183 0.00186 2.14136 A12 2.06022 -0.00110 -0.00018 -0.00153 -0.00171 2.05851 A13 2.06918 -0.00015 -0.00006 0.00010 0.00004 2.06923 A14 2.13299 0.00033 0.00000 0.00027 0.00027 2.13326 A15 2.08085 -0.00018 0.00005 -0.00039 -0.00033 2.08052 A16 2.05353 -0.00005 -0.00015 0.00038 0.00023 2.05376 A17 2.11428 0.00005 -0.00001 0.00007 0.00006 2.11434 A18 2.11538 0.00001 0.00016 -0.00045 -0.00029 2.11509 A19 2.07942 0.00005 0.00011 -0.00031 -0.00020 2.07922 A20 2.13505 -0.00012 0.00007 -0.00032 -0.00025 2.13480 A21 2.06868 0.00007 -0.00019 0.00065 0.00046 2.06915 A22 2.08244 0.00048 0.00011 0.00042 0.00053 2.08297 A23 2.14210 -0.00106 0.00059 -0.00180 -0.00120 2.14089 A24 2.05851 0.00058 -0.00071 0.00140 0.00069 2.05920 A25 1.95495 0.00042 -0.00000 0.00067 0.00067 1.95562 A26 1.92497 -0.00024 0.00008 -0.00099 -0.00091 1.92405 A27 1.94070 0.00004 -0.00012 0.00057 0.00045 1.94115 A28 1.88847 -0.00016 -0.00006 -0.00014 -0.00020 1.88827 A29 1.85755 -0.00005 0.00015 0.00004 0.00019 1.85774 A30 1.89462 -0.00002 -0.00005 -0.00015 -0.00020 1.89443 A31 1.95959 -0.00006 0.00060 -0.00209 -0.00149 1.95811 A32 1.92483 0.00003 -0.00025 0.00055 0.00030 1.92514 A33 1.94964 0.00001 -0.00005 0.00036 0.00031 1.94995 A34 1.88522 0.00006 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0.00261 -1.85604 D121 0.24549 0.00006 -0.00338 0.00573 0.00235 0.24784 D122 2.34800 0.00017 -0.00320 0.00532 0.00212 2.35011 D123 0.02959 0.00001 0.00097 -0.00312 -0.00215 0.02744 D124 -3.11367 0.00004 0.00033 -0.00149 -0.00116 -3.11483 D125 -3.09223 -0.00010 0.00071 -0.00212 -0.00141 -3.09364 D126 0.04770 -0.00007 0.00006 -0.00049 -0.00043 0.04727 D127 3.09660 -0.00002 -0.00144 0.00313 0.00169 3.09829 D128 -0.03641 0.00004 -0.00026 0.00018 -0.00008 -0.03650 D129 -0.04333 -0.00005 -0.00079 0.00150 0.00071 -0.04263 D130 3.10685 0.00001 0.00038 -0.00145 -0.00107 3.10578 D131 1.53536 0.00001 -0.00300 0.00838 0.00538 1.54074 D132 -2.66143 0.00000 -0.00293 0.00820 0.00528 -2.65615 D133 -0.54940 -0.00000 -0.00291 0.00808 0.00517 -0.54423 D134 -1.60795 0.00004 -0.00366 0.01006 0.00640 -1.60155 D135 0.47844 0.00003 -0.00359 0.00989 0.00630 0.48474 D136 2.59047 0.00003 -0.00357 0.00976 0.00619 2.59666 D137 -0.01163 -0.00002 -0.00108 0.00381 0.00273 -0.00890 D138 3.11416 -0.00018 -0.00249 0.00377 0.00128 3.11544 D139 3.13850 0.00005 0.00009 0.00088 0.00097 3.13947 D140 -0.01890 -0.00012 -0.00133 0.00085 -0.00048 -0.01938 D141 0.80251 -0.00009 -0.01355 0.03066 0.01711 0.81962 D142 2.90597 -0.00013 -0.01405 0.03158 0.01753 2.92350 D143 -1.29035 -0.00024 -0.01468 0.03274 0.01806 -1.27228 D144 -2.32271 0.00009 -0.01207 0.03068 0.01861 -2.30410 D145 -0.21925 0.00005 -0.01257 0.03160 0.01903 -0.20022 D146 1.86762 -0.00005 -0.01319 0.03275 0.01956 1.88718 D147 3.05733 0.00002 -0.00182 0.00646 0.00464 3.06197 D148 -0.10629 -0.00002 -0.00240 0.00609 0.00369 -0.10260 D149 -0.04059 -0.00007 -0.00212 0.00330 0.00118 -0.03941 D150 3.07897 -0.00012 -0.00270 0.00294 0.00023 3.07920 D151 -3.04876 -0.00006 0.00325 -0.01079 -0.00754 -3.05630 D152 0.15780 -0.00010 0.00302 -0.00934 -0.00632 0.15148 D153 0.04436 0.00008 0.00360 -0.00724 -0.00364 0.04072 D154 -3.03227 0.00004 0.00337 -0.00579 -0.00242 -3.03469 D155 3.14077 0.00001 -0.00013 0.00055 0.00042 3.14118 D156 0.00164 0.00001 -0.00098 0.00356 0.00258 0.00421 D157 0.02031 0.00005 0.00043 0.00087 0.00129 0.02160 D158 -3.11882 0.00006 -0.00042 0.00387 0.00345 -3.11537 D159 1.17029 0.00003 0.00420 -0.01140 -0.00720 1.16309 D160 -3.01330 0.00003 0.00397 -0.01105 -0.00708 -3.02038 D161 -0.90293 -0.00003 0.00392 -0.01131 -0.00739 -0.91032 D162 -1.99301 -0.00001 0.00363 -0.01175 -0.00812 -2.00112 D163 0.10659 -0.00002 0.00339 -0.01140 -0.00800 0.09859 D164 2.21696 -0.00007 0.00334 -0.01166 -0.00832 2.20865 D165 0.03313 0.00002 0.00252 -0.00621 -0.00369 0.02944 D166 -3.09035 0.00000 0.00238 -0.00588 -0.00351 -3.09385 D167 -3.10598 0.00003 0.00167 -0.00319 -0.00152 -3.10750 D168 0.05373 0.00001 0.00152 -0.00286 -0.00134 0.05239 D169 3.11552 -0.00004 -0.00190 0.00416 0.00225 3.11777 D170 -0.02896 -0.00001 -0.00094 0.00200 0.00106 -0.02790 D171 -0.04432 -0.00002 -0.00175 0.00382 0.00207 -0.04225 D172 3.09439 0.00001 -0.00079 0.00167 0.00087 3.09526 D173 -2.81118 -0.00001 0.00730 -0.01987 -0.01257 -2.82375 D174 -0.69361 -0.00002 0.00767 -0.02090 -0.01323 -0.70684 D175 1.38258 -0.00002 0.00771 -0.02095 -0.01324 1.36934 D176 0.34917 -0.00003 0.00715 -0.01953 -0.01238 0.33679 D177 2.46674 -0.00005 0.00752 -0.02056 -0.01305 2.45370 D178 -1.74026 -0.00005 0.00756 -0.02061 -0.01305 -1.75330 D179 -0.00974 -0.00004 -0.00211 0.00467 0.00256 -0.00718 D180 3.07168 -0.00005 -0.00195 0.00345 0.00150 3.07318 D181 3.12899 -0.00001 -0.00116 0.00254 0.00138 3.13037 D182 -0.07278 -0.00002 -0.00100 0.00131 0.00031 -0.07246 D183 -0.70716 -0.00002 -0.00051 -0.00074 -0.00124 -0.70841 D184 1.37045 -0.00010 -0.00073 -0.00024 -0.00097 1.36949 D185 -2.82808 -0.00001 -0.00034 -0.00112 -0.00146 -2.82954 D186 2.49802 -0.00004 -0.00070 0.00059 -0.00011 2.49791 D187 -1.70755 -0.00012 -0.00092 0.00109 0.00017 -1.70738 D188 0.37710 -0.00004 -0.00053 0.00021 -0.00032 0.37678 Item Value Threshold Converged? Maximum Force 0.002903 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.128239 0.001800 NO RMS Displacement 0.032715 0.001200 NO Predicted change in Energy=-1.054609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 21:51:33 2016, MaxMem= 2147483648 cpu: 16.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.17D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.734389 0.193612 0.955245 2 15 0 1.735937 -0.189630 0.955084 3 6 0 -3.333108 -0.199852 0.101791 4 6 0 -4.462985 0.636106 0.313962 5 6 0 -5.691483 0.289987 -0.263342 6 1 0 -6.548800 0.944096 -0.096833 7 6 0 -5.857637 -0.872212 -1.021024 8 6 0 -4.752922 -1.716712 -1.165184 9 1 0 -4.866819 -2.650651 -1.717715 10 6 0 -3.500800 -1.411408 -0.617640 11 6 0 -4.405589 1.888769 1.162246 12 1 0 -3.885362 2.709996 0.650403 13 6 0 -2.379931 -2.412513 -0.805240 14 1 0 -1.849307 -2.621176 0.132414 15 6 0 -1.322860 1.974755 0.535819 16 6 0 -0.636777 2.711950 1.554269 17 6 0 -0.206950 4.012635 1.293446 18 1 0 0.313405 4.558421 2.081256 19 6 0 -0.425781 4.639342 0.058909 20 6 0 -1.128344 3.933432 -0.914781 21 1 0 -1.329289 4.409937 -1.874775 22 6 0 -1.589279 2.621517 -0.713498 23 6 0 -0.379667 2.140647 2.930393 24 1 0 0.321226 1.296147 2.886471 25 6 0 -2.417551 2.014738 -1.826111 26 1 0 -2.226924 0.948617 -1.972557 27 6 0 3.335831 0.198366 0.101257 28 6 0 4.461150 -0.644562 0.310091 29 6 0 5.691587 -0.302965 -0.265768 30 1 0 6.545236 -0.962500 -0.101825 31 6 0 5.864196 0.861257 -1.018819 32 6 0 4.764163 1.712419 -1.159549 33 1 0 4.883324 2.648001 -1.708174 34 6 0 3.510295 1.411904 -0.613317 35 6 0 4.396815 -1.900412 1.153149 36 1 0 3.873871 -2.717236 0.637047 37 6 0 2.395666 2.420860 -0.795983 38 1 0 1.866847 2.628876 0.142868 39 6 0 1.320102 -1.970397 0.537970 40 6 0 0.634370 -2.705584 1.558151 41 6 0 0.201486 -4.005564 1.298928 42 1 0 -0.318511 -4.549836 2.088022 43 6 0 0.417201 -4.633620 0.064554 44 6 0 1.120245 -3.930096 -0.910515 45 1 0 1.319096 -4.407880 -1.870308 46 6 0 1.583990 -2.618914 -0.710983 47 6 0 0.381507 -2.133278 2.934651 48 1 0 -0.317225 -1.286938 2.892065 49 6 0 2.411608 -2.014605 -1.825400 50 1 0 2.221785 -0.948514 -1.973167 51 14 0 0.000751 0.003048 -0.597382 52 1 0 3.483918 -2.109647 -1.600724 53 1 0 2.208652 -2.538995 -2.767459 54 1 0 -2.776621 -3.360595 -1.190281 55 1 0 -1.627657 -2.051791 -1.521790 56 1 0 -3.489673 2.109086 -1.600252 57 1 0 -2.216241 2.537963 -2.769167 58 1 0 5.409213 -2.244053 1.400196 59 1 0 3.849568 -1.723292 2.089604 60 1 0 2.798218 3.368026 -1.177167 61 1 0 1.640713 2.068193 -1.513718 62 1 0 -0.044314 -2.900621 3.593484 63 1 0 1.312291 -1.755359 3.380019 64 1 0 -5.419897 2.226893 1.409078 65 1 0 -3.859093 1.710218 2.098861 66 1 0 0.045484 2.909218 3.588225 67 1 0 -1.308572 1.760363 3.377675 68 6 0 -7.185821 -1.204590 -1.661580 69 1 0 -7.264816 -0.753077 -2.663051 70 1 0 -7.309919 -2.289219 -1.779224 71 1 0 -8.022936 -0.821754 -1.062567 72 6 0 7.194226 1.188916 -1.657975 73 1 0 7.270519 0.741618 -2.661543 74 1 0 7.324591 2.273344 -1.770596 75 1 0 8.029152 0.798466 -1.060831 76 6 0 0.108030 6.026143 -0.206833 77 1 0 1.183882 5.989547 -0.438519 78 1 0 -0.401529 6.493912 -1.058614 79 1 0 -0.012880 6.672735 0.672860 80 6 0 -0.120002 -6.019437 -0.199449 81 1 0 0.387910 -6.489304 -1.051062 82 1 0 -0.000255 -6.665470 0.680812 83 1 0 -1.195882 -5.980310 -0.430605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1118245 0.0719337 0.0512240 Leave Link 202 at Thu Jun 30 21:51:34 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5230.3435152940 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1903469799 Hartrees. Nuclear repulsion after empirical dispersion term = 5230.1531683142 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 21:51:35 2016, MaxMem= 2147483648 cpu: 5.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.86D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1221547344 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1127 1127 1127 1127 1127 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 22:00:48 2016, MaxMem= 2147483648 cpu: 4410.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 22:00:49 2016, MaxMem= 2147483648 cpu: 5.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000530 0.000307 -0.002498 Ang= 0.29 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57538645739 Leave Link 401 at Thu Jun 30 22:01:11 2016, MaxMem= 2147483648 cpu: 175.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92297644465 DIIS: error= 1.36D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92297644465 IErMin= 1 ErrMin= 1.36D-03 ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 1.74D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 GapD= 0.424 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.16D-05 MaxDP=2.37D-03 OVMax= 1.25D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 6.16D-05 CP: 1.00D+00 E= -2369.92595817055 Delta-E= -0.002981725900 Rises=F Damp=F DIIS: error= 8.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92595817055 IErMin= 2 ErrMin= 8.03D-05 ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 1.74D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.388D-02 0.996D+00 Coeff: 0.388D-02 0.996D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.00D-05 MaxDP=1.41D-03 DE=-2.98D-03 OVMax= 2.61D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 9.94D-01 E= -2369.92590686661 Delta-E= 0.000051303935 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92595817055 IErMin= 2 ErrMin= 8.03D-05 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-05 BMatP= 1.18D-05 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.236D-02 0.692D+00 0.310D+00 Coeff-En: 0.000D+00 0.778D+00 0.222D+00 Coeff: -0.980D-03 0.742D+00 0.259D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=9.65D-04 DE= 5.13D-05 OVMax= 1.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -2369.92564057781 Delta-E= 0.000266288802 Rises=F Damp=F DIIS: error= 3.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92564057781 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-06 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.14D-06 MaxDP=9.65D-04 DE= 2.66D-04 OVMax= 1.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.50D-05 CP: 1.00D+00 E= -2369.92564174210 Delta-E= -0.000001164290 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92564174210 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-06 BMatP= 7.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D+00 0.533D+00 Coeff: 0.467D+00 0.533D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=3.21D-04 DE=-1.16D-06 OVMax= 9.37D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.78D-06 CP: 1.00D+00 9.95D-01 E= -2369.92564267609 Delta-E= -0.000000933996 Rises=F Damp=F DIIS: error= 5.85D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92564267609 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-06 BMatP= 6.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.919D-01 0.455D+00 0.453D+00 Coeff: 0.919D-01 0.455D+00 0.453D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=1.94D-04 DE=-9.34D-07 OVMax= 6.69D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.01D+00 4.94D-01 E= -2369.92564760063 Delta-E= -0.000004924534 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92564760063 IErMin= 4 ErrMin= 2.32D-05 ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 5.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-02 0.272D+00 0.351D+00 0.374D+00 Coeff: 0.229D-02 0.272D+00 0.351D+00 0.374D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.65D-07 MaxDP=8.24D-05 DE=-4.92D-06 OVMax= 3.01D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.33D-07 CP: 1.00D+00 1.01D+00 5.62D-01 4.21D-01 E= -2369.92564874168 Delta-E= -0.000001141055 Rises=F Damp=F DIIS: error= 4.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92564874168 IErMin= 5 ErrMin= 4.20D-06 ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-02 0.139D+00 0.188D+00 0.239D+00 0.438D+00 Coeff: -0.489D-02 0.139D+00 0.188D+00 0.239D+00 0.438D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.14D-05 DE=-1.14D-06 OVMax= 5.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.29D-07 CP: 1.00D+00 1.01D+00 5.61D-01 4.61D-01 6.35D-01 E= -2369.92564878822 Delta-E= -0.000000046532 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92564878822 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 4.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.652D-01 0.894D-01 0.119D+00 0.276D+00 0.454D+00 Coeff: -0.307D-02 0.652D-01 0.894D-01 0.119D+00 0.276D+00 0.454D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=6.22D-08 MaxDP=4.60D-06 DE=-4.65D-08 OVMax= 1.81D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.16D-08 CP: 1.00D+00 1.01D+00 5.57D-01 4.57D-01 6.51D-01 CP: 7.72D-01 E= -2369.92564879153 Delta-E= -0.000000003319 Rises=F Damp=F DIIS: error= 5.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92564879153 IErMin= 7 ErrMin= 5.55D-07 ErrMax= 5.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 3.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-02 0.230D-01 0.320D-01 0.442D-01 0.120D+00 0.313D+00 Coeff-Com: 0.469D+00 Coeff: -0.129D-02 0.230D-01 0.320D-01 0.442D-01 0.120D+00 0.313D+00 Coeff: 0.469D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=2.90D-08 MaxDP=5.02D-06 DE=-3.32D-09 OVMax= 7.45D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.19D-08 CP: 1.00D+00 1.01D+00 5.58D-01 4.56D-01 6.56D-01 CP: 7.98D-01 6.45D-01 E= -2369.92564879203 Delta-E= -0.000000000497 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92564879203 IErMin= 8 ErrMin= 2.63D-07 ErrMax= 2.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-03 0.605D-02 0.857D-02 0.125D-01 0.420D-01 0.154D+00 Coeff-Com: 0.349D+00 0.429D+00 Coeff: -0.400D-03 0.605D-02 0.857D-02 0.125D-01 0.420D-01 0.154D+00 Coeff: 0.349D+00 0.429D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.44D-06 DE=-4.97D-10 OVMax= 4.30D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.95D-09 CP: 1.00D+00 1.01D+00 5.59D-01 4.57D-01 6.55D-01 CP: 8.03D-01 6.99D-01 5.14D-01 E= -2369.92564879220 Delta-E= -0.000000000165 Rises=F Damp=F DIIS: error= 6.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92564879220 IErMin= 9 ErrMin= 6.53D-08 ErrMax= 6.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.168D-02 0.244D-02 0.379D-02 0.156D-01 0.687D-01 Coeff-Com: 0.179D+00 0.287D+00 0.443D+00 Coeff: -0.147D-03 0.168D-02 0.244D-02 0.379D-02 0.156D-01 0.687D-01 Coeff: 0.179D+00 0.287D+00 0.443D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=7.79D-07 DE=-1.65D-10 OVMax= 1.14D-06 SCF Done: E(RB97D) = -2369.92564879 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0032 KE= 2.362346144445D+03 PE=-1.601987539445D+04 EE= 6.057450432902D+03 Leave Link 502 at Thu Jun 30 22:07:42 2016, MaxMem= 2147483648 cpu: 3071.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 22:07:44 2016, MaxMem= 2147483648 cpu: 15.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 22:07:44 2016, MaxMem= 2147483648 cpu: 0.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 22:09:00 2016, MaxMem= 2147483648 cpu: 604.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-2.33262342D-03-2.17121994D-03-4.29449962D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000127588 -0.000219525 0.000510580 2 15 -0.000098388 0.000169209 0.000457481 3 6 0.000209295 -0.000038505 -0.000476990 4 6 -0.000343629 0.000223022 -0.000022040 5 6 -0.000105206 0.000219297 0.000060041 6 1 -0.000088455 0.000024712 -0.000006642 7 6 0.000003296 -0.000049870 -0.000018009 8 6 -0.000038173 -0.000135223 -0.000027555 9 1 -0.000012689 -0.000052386 0.000050860 10 6 0.000331034 -0.000085680 -0.000061933 11 6 -0.000023299 -0.000278783 0.000124592 12 1 -0.000057098 0.000130701 0.000046711 13 6 -0.000156536 0.000249420 0.000043299 14 1 -0.000009521 0.000030386 -0.000123504 15 6 0.000007172 -0.000295853 0.000101437 16 6 0.000061003 -0.000372320 -0.000461743 17 6 0.000105210 0.000186194 0.000060590 18 1 0.000048202 0.000057780 -0.000058767 19 6 -0.000091030 0.000012740 -0.000351501 20 6 -0.000297348 -0.000219620 0.000185110 21 1 0.000010758 0.000006190 0.000101245 22 6 0.000075450 0.000084872 0.000236821 23 6 -0.000164623 0.000423451 0.000195859 24 1 0.000098257 -0.000136446 0.000073815 25 6 0.000660115 0.000030104 -0.000112118 26 1 -0.000165113 0.000205132 0.000097409 27 6 -0.000225864 0.000083166 -0.000408775 28 6 0.000297701 -0.000203476 -0.000025997 29 6 0.000095597 -0.000201549 0.000058725 30 1 0.000089300 -0.000030623 -0.000005528 31 6 -0.000000456 0.000043732 -0.000027021 32 6 0.000038104 0.000157245 -0.000043117 33 1 0.000016988 0.000049719 0.000053641 34 6 -0.000344419 0.000086756 -0.000005681 35 6 -0.000060985 0.000239905 0.000175386 36 1 -0.000067737 -0.000167374 0.000135400 37 6 0.000276343 -0.000119327 0.000009695 38 1 0.000045579 -0.000007390 -0.000096069 39 6 0.000065461 0.000310795 0.000056486 40 6 -0.000097993 0.000349100 -0.000475476 41 6 -0.000138552 -0.000194081 0.000099514 42 1 -0.000036003 -0.000065129 -0.000065982 43 6 0.000035977 -0.000001634 -0.000372550 44 6 0.000298511 0.000243911 0.000196774 45 1 -0.000006367 -0.000003671 0.000103660 46 6 0.000043834 -0.000103390 0.000205337 47 6 0.000205712 -0.000440153 0.000189267 48 1 -0.000090913 0.000145722 0.000044079 49 6 -0.000694712 -0.000019873 -0.000144736 50 1 0.000138023 -0.000220056 0.000096934 51 14 -0.000026006 -0.000172130 -0.000277095 52 1 0.000344353 0.000078704 -0.000173915 53 1 -0.000002617 -0.000157571 0.000189785 54 1 -0.000080440 -0.000122645 0.000121725 55 1 0.000151331 0.000161820 0.000042005 56 1 -0.000324643 -0.000053297 -0.000140913 57 1 0.000011501 0.000148433 0.000189879 58 1 0.000201677 -0.000005034 -0.000029616 59 1 -0.000029880 -0.000021855 -0.000089981 60 1 0.000081512 0.000120357 0.000130684 61 1 -0.000085959 -0.000074846 0.000084371 62 1 0.000016150 -0.000183965 -0.000045713 63 1 0.000031012 0.000076878 -0.000118537 64 1 -0.000211109 -0.000014761 -0.000034995 65 1 -0.000010156 0.000036499 -0.000073129 66 1 -0.000016744 0.000180023 -0.000049040 67 1 -0.000038261 -0.000084347 -0.000110844 68 6 0.000280586 0.000131778 -0.000164852 69 1 -0.000091896 0.000054897 0.000159338 70 1 0.000008168 -0.000135633 0.000044964 71 1 -0.000145490 0.000004514 -0.000068071 72 6 -0.000276437 -0.000130505 -0.000164870 73 1 0.000088625 -0.000053762 0.000159296 74 1 -0.000006261 0.000133485 0.000042280 75 1 0.000144567 -0.000006018 -0.000065761 76 6 -0.000009764 -0.000300280 -0.000049323 77 1 0.000123842 0.000140223 0.000090213 78 1 -0.000070180 0.000056753 0.000104023 79 1 0.000005288 0.000053183 -0.000110439 80 6 0.000028777 0.000286904 -0.000055207 81 1 0.000070113 -0.000060825 0.000105132 82 1 -0.000003085 -0.000062248 -0.000110086 83 1 -0.000127975 -0.000126049 0.000089682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694712 RMS 0.000172500 Leave Link 716 at Thu Jun 30 22:09:00 2016, MaxMem= 2147483648 cpu: 1.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001302231 RMS 0.000184939 Search for a local minimum. Step number 19 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18494D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 6 5 7 9 8 11 10 13 14 15 12 16 17 18 19 DE= -7.34D-05 DEPred=-1.05D-04 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4090D-02 3.3329D-01 Trust test= 6.96D-01 RLast= 1.11D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00165 0.00406 0.00443 0.00451 0.00459 Eigenvalues --- 0.00464 0.00474 0.00475 0.00484 0.00487 Eigenvalues --- 0.00515 0.00521 0.01083 0.01112 0.01155 Eigenvalues --- 0.01236 0.01238 0.01247 0.01273 0.01296 Eigenvalues --- 0.01311 0.01349 0.01371 0.01411 0.01422 Eigenvalues --- 0.01430 0.01478 0.01560 0.01659 0.01789 Eigenvalues --- 0.01804 0.01877 0.01885 0.01948 0.01979 Eigenvalues --- 0.02024 0.02029 0.02036 0.02037 0.02040 Eigenvalues --- 0.02040 0.02053 0.02054 0.02056 0.02059 Eigenvalues --- 0.02081 0.02085 0.02369 0.03010 0.03452 Eigenvalues --- 0.05390 0.05688 0.06627 0.06840 0.06905 Eigenvalues --- 0.06914 0.06966 0.07000 0.07002 0.07009 Eigenvalues --- 0.07010 0.07016 0.07023 0.07059 0.07072 Eigenvalues --- 0.07089 0.07090 0.07090 0.07093 0.07100 Eigenvalues --- 0.07113 0.07150 0.07164 0.07165 0.07190 Eigenvalues --- 0.07214 0.07544 0.09184 0.10889 0.12042 Eigenvalues --- 0.13673 0.13698 0.14126 0.15320 0.15913 Eigenvalues --- 0.15952 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16012 Eigenvalues --- 0.16020 0.16035 0.16054 0.16077 0.16094 Eigenvalues --- 0.16196 0.16629 0.20550 0.21236 0.21321 Eigenvalues --- 0.21698 0.22593 0.22916 0.23403 0.23449 Eigenvalues --- 0.23468 0.23475 0.23478 0.23481 0.23546 Eigenvalues --- 0.24368 0.24798 0.24897 0.24917 0.24930 Eigenvalues --- 0.24949 0.24982 0.24983 0.24985 0.24995 Eigenvalues --- 0.24999 0.25000 0.25089 0.25251 0.25604 Eigenvalues --- 0.27241 0.28842 0.29195 0.29609 0.30047 Eigenvalues --- 0.30052 0.30087 0.30167 0.30210 0.30238 Eigenvalues --- 0.30407 0.30434 0.30502 0.31221 0.33088 Eigenvalues --- 0.33171 0.33175 0.33183 0.33201 0.33253 Eigenvalues --- 0.33273 0.33281 0.33319 0.33326 0.33374 Eigenvalues --- 0.33381 0.33390 0.33394 0.33415 0.33416 Eigenvalues --- 0.33422 0.33424 0.33429 0.33430 0.33432 Eigenvalues --- 0.33436 0.33451 0.33456 0.33465 0.33478 Eigenvalues --- 0.33495 0.33500 0.33505 0.33508 0.33529 Eigenvalues --- 0.33628 0.33814 0.33932 0.33989 0.34226 Eigenvalues --- 0.34480 0.34483 0.34488 0.34517 0.34551 Eigenvalues --- 0.34566 0.34578 0.34697 0.35305 0.36901 Eigenvalues --- 0.37690 0.38658 0.39012 0.39129 0.39549 Eigenvalues --- 0.39967 0.41968 0.42099 0.42386 0.42537 Eigenvalues --- 0.43055 0.43668 0.43740 0.44250 0.44467 Eigenvalues --- 0.44730 0.44757 0.45064 0.45125 0.45165 Eigenvalues --- 0.45233 0.45985 0.46316 0.47971 0.57745 Eigenvalues --- 0.62407 0.69063 0.72807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.43017993D-05. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=F DC= 1.42D-04 SmlDif= 1.00D-05 RMS Error= 0.3970549267D-03 NUsed= 4 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.39399 0.12632 0.38344 0.09626 Iteration 1 RMS(Cart)= 0.01598118 RMS(Int)= 0.00004733 Iteration 2 RMS(Cart)= 0.00007466 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 ITry= 1 IFail=0 DXMaxC= 7.81D-02 DCOld= 1.00D+10 DXMaxT= 8.41D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50446 0.00004 0.00091 -0.00031 0.00060 3.50506 R2 3.54430 -0.00010 0.00058 -0.00024 0.00034 3.54464 R3 4.41471 -0.00008 0.00129 -0.00023 0.00106 4.41577 R4 3.50452 -0.00012 0.00082 -0.00036 0.00046 3.50499 R5 3.54445 -0.00009 0.00051 -0.00030 0.00021 3.54465 R6 4.41491 -0.00009 0.00120 -0.00028 0.00092 4.41583 R7 2.68611 -0.00077 -0.00034 -0.00057 -0.00092 2.68519 R8 2.68153 0.00009 -0.00060 0.00004 -0.00056 2.68097 R9 2.64716 -0.00005 -0.00026 0.00001 -0.00024 2.64691 R10 2.86095 0.00008 0.00018 0.00014 0.00031 2.86127 R11 2.06195 -0.00009 -0.00001 -0.00020 -0.00022 2.06173 R12 2.64048 -0.00010 0.00025 -0.00031 -0.00006 2.64042 R13 2.64181 -0.00004 -0.00006 -0.00019 -0.00025 2.64156 R14 2.85646 0.00008 0.00007 0.00026 0.00033 2.85679 R15 2.06188 -0.00007 0.00003 -0.00018 -0.00016 2.06173 R16 2.64617 -0.00008 0.00012 -0.00019 -0.00007 2.64610 R17 2.86202 0.00020 0.00088 -0.00016 0.00072 2.86274 R18 2.07615 -0.00012 -0.00027 -0.00015 -0.00042 2.07573 R19 2.07360 -0.00021 -0.00031 -0.00021 -0.00051 2.07309 R20 2.07680 -0.00006 0.00006 -0.00017 -0.00011 2.07668 R21 2.07379 -0.00010 -0.00064 0.00003 -0.00062 2.07318 R22 2.07395 -0.00017 -0.00010 -0.00023 -0.00033 2.07362 R23 2.07825 -0.00020 -0.00011 -0.00023 -0.00034 2.07792 R24 2.70660 -0.00047 -0.00047 -0.00033 -0.00079 2.70581 R25 2.70573 -0.00043 -0.00025 -0.00027 -0.00051 2.70521 R26 2.63518 -0.00014 -0.00018 -0.00018 -0.00036 2.63482 R27 2.85731 0.00025 0.00070 0.00014 0.00084 2.85815 R28 2.06084 -0.00009 -0.00008 -0.00018 -0.00026 2.06058 R29 2.64881 0.00014 0.00022 -0.00008 0.00014 2.64895 R30 2.63207 -0.00014 -0.00000 -0.00032 -0.00033 2.63174 R31 2.85267 0.00005 -0.00018 0.00027 0.00009 2.85276 R32 2.06060 -0.00009 -0.00001 -0.00020 -0.00021 2.06039 R33 2.65511 0.00018 0.00011 0.00013 0.00024 2.65535 R34 2.86100 0.00022 0.00033 0.00026 0.00058 2.86158 R35 2.07557 -0.00016 -0.00024 -0.00020 -0.00043 2.07514 R36 2.07371 -0.00017 -0.00014 -0.00022 -0.00036 2.07335 R37 2.07658 -0.00012 -0.00035 -0.00008 -0.00042 2.07616 R38 2.06526 0.00024 0.00054 -0.00002 0.00052 2.06578 R39 2.07815 -0.00035 -0.00080 -0.00017 -0.00097 2.07718 R40 2.07323 -0.00024 -0.00036 -0.00023 -0.00058 2.07265 R41 2.68613 -0.00048 -0.00034 -0.00059 -0.00093 2.68520 R42 2.68163 -0.00021 -0.00066 -0.00002 -0.00069 2.68095 R43 2.64715 0.00002 -0.00025 0.00002 -0.00022 2.64693 R44 2.86095 0.00014 0.00018 0.00015 0.00033 2.86128 R45 2.06195 -0.00009 -0.00001 -0.00021 -0.00022 2.06173 R46 2.64041 -0.00003 0.00028 -0.00029 -0.00001 2.64040 R47 2.64180 -0.00005 -0.00006 -0.00017 -0.00023 2.64158 R48 2.85646 0.00008 0.00007 0.00026 0.00032 2.85679 R49 2.06188 -0.00007 0.00003 -0.00019 -0.00016 2.06173 R50 2.64620 -0.00015 0.00010 -0.00020 -0.00009 2.64610 R51 2.86202 0.00030 0.00089 -0.00017 0.00072 2.86274 R52 2.07615 -0.00022 -0.00028 -0.00013 -0.00041 2.07574 R53 2.07360 -0.00020 -0.00031 -0.00020 -0.00051 2.07309 R54 2.07681 -0.00009 0.00006 -0.00019 -0.00014 2.07667 R55 2.07385 -0.00006 -0.00066 0.00000 -0.00065 2.07320 R56 2.07395 -0.00017 -0.00011 -0.00022 -0.00033 2.07362 R57 2.07825 -0.00014 -0.00010 -0.00022 -0.00032 2.07793 R58 2.70666 -0.00054 -0.00049 -0.00036 -0.00086 2.70581 R59 2.70574 -0.00036 -0.00024 -0.00032 -0.00056 2.70518 R60 2.63516 -0.00016 -0.00018 -0.00017 -0.00035 2.63481 R61 2.85732 0.00023 0.00070 0.00013 0.00083 2.85815 R62 2.06084 -0.00010 -0.00008 -0.00018 -0.00026 2.06058 R63 2.64876 0.00015 0.00025 -0.00008 0.00017 2.64894 R64 2.63207 -0.00016 -0.00001 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-0.03847 -0.00002 -0.00242 0.00041 -0.00201 -0.04049 D66 3.08075 0.00003 -0.00218 0.00057 -0.00161 3.07914 D67 -3.05614 0.00021 0.00853 0.00011 0.00864 -3.04751 D68 0.15234 0.00014 0.00718 -0.00031 0.00687 0.15921 D69 0.03997 0.00009 0.00476 0.00034 0.00510 0.04508 D70 -3.03473 0.00002 0.00341 -0.00008 0.00333 -3.03140 D71 3.14122 -0.00000 -0.00039 0.00019 -0.00020 3.14101 D72 0.00387 -0.00008 -0.00209 -0.00075 -0.00284 0.00103 D73 0.02105 -0.00003 -0.00060 0.00005 -0.00055 0.02050 D74 -3.11630 -0.00011 -0.00230 -0.00089 -0.00318 -3.11948 D75 1.16335 -0.00001 0.00705 -0.00226 0.00479 1.16813 D76 -3.02017 -0.00000 0.00664 -0.00221 0.00443 -3.01574 D77 -0.91004 -0.00001 0.00668 -0.00237 0.00432 -0.90573 D78 -2.00027 0.00003 0.00727 -0.00211 0.00517 -1.99510 D79 0.09939 0.00003 0.00687 -0.00206 0.00481 0.10421 D80 2.20952 0.00002 0.00691 -0.00221 0.00470 2.21422 D81 0.02900 0.00009 0.00410 0.00030 0.00440 0.03340 D82 -3.09399 0.00006 0.00385 0.00035 0.00420 -3.08980 D83 -3.10833 0.00001 0.00240 -0.00064 0.00176 -3.10658 D84 0.05186 -0.00001 0.00215 -0.00060 0.00155 0.05342 D85 3.11815 -0.00006 -0.00288 -0.00012 -0.00300 3.11515 D86 -0.02725 -0.00001 -0.00160 0.00050 -0.00110 -0.02835 D87 -0.04218 -0.00004 -0.00263 -0.00017 -0.00280 -0.04498 D88 3.09560 0.00001 -0.00135 0.00045 -0.00090 3.09470 D89 1.36836 -0.00002 0.01443 -0.00752 0.00691 1.37527 D90 -2.82461 -0.00002 0.01367 -0.00729 0.00638 -2.81823 D91 -0.70786 -0.00000 0.01439 -0.00745 0.00695 -0.70092 D92 -1.75397 -0.00004 0.01418 -0.00747 0.00670 -1.74727 D93 0.33624 -0.00005 0.01342 -0.00724 0.00618 0.34242 D94 2.45299 -0.00002 0.01414 -0.00740 0.00674 2.45973 D95 -0.00723 -0.00007 -0.00280 -0.00082 -0.00362 -0.01084 D96 3.07247 -0.00004 -0.00164 -0.00043 -0.00207 3.07041 D97 3.13059 -0.00002 -0.00153 -0.00020 -0.00173 3.12886 D98 -0.07290 0.00001 -0.00036 0.00018 -0.00018 -0.07308 D99 -0.70780 0.00005 -0.00262 0.00067 -0.00195 -0.70976 D100 1.37002 0.00001 -0.00299 0.00064 -0.00235 1.36768 D101 -2.82905 0.00008 -0.00224 0.00076 -0.00148 -2.83053 D102 2.49920 0.00001 -0.00388 0.00026 -0.00362 2.49558 D103 -1.70616 -0.00003 -0.00425 0.00023 -0.00402 -1.71017 D104 0.37796 0.00003 -0.00350 0.00035 -0.00315 0.37481 D105 -3.07012 0.00008 -0.00072 0.00070 -0.00002 -3.07014 D106 0.05551 0.00001 -0.00055 0.00065 0.00010 0.05561 D107 -0.07182 -0.00008 -0.00145 -0.00012 -0.00156 -0.07338 D108 3.05380 -0.00015 -0.00128 -0.00016 -0.00144 3.05236 D109 3.05903 -0.00002 0.00224 -0.00078 0.00146 3.06049 D110 -0.06446 -0.00003 0.00197 -0.00080 0.00117 -0.06329 D111 0.06324 0.00011 0.00338 0.00001 0.00339 0.06663 D112 -3.06024 0.00011 0.00311 -0.00001 0.00310 -3.05714 D113 -3.13538 -0.00000 -0.00048 0.00031 -0.00017 -3.13554 D114 0.02660 -0.00000 -0.00134 0.00010 -0.00124 0.02536 D115 0.02143 0.00007 -0.00062 0.00036 -0.00027 0.02117 D116 -3.09978 0.00007 -0.00149 0.00015 -0.00134 -3.10112 D117 1.30131 0.00003 -0.00480 0.00050 -0.00430 1.29701 D118 -2.87800 0.00006 -0.00442 0.00067 -0.00375 -2.88175 D119 -0.77572 0.00004 -0.00426 0.00053 -0.00373 -0.77945 D120 -1.85604 -0.00004 -0.00463 0.00045 -0.00418 -1.86022 D121 0.24784 -0.00002 -0.00426 0.00062 -0.00363 0.24420 D122 2.35011 -0.00004 -0.00410 0.00048 -0.00362 2.34650 D123 0.02744 0.00005 0.00208 0.00003 0.00212 0.02956 D124 -3.11483 0.00002 0.00122 0.00016 0.00138 -3.11345 D125 -3.09364 0.00005 0.00122 -0.00018 0.00104 -3.09260 D126 0.04727 0.00002 0.00036 -0.00006 0.00030 0.04757 D127 3.09829 -0.00005 -0.00204 0.00007 -0.00197 3.09632 D128 -0.03650 -0.00002 -0.00004 -0.00014 -0.00018 -0.03668 D129 -0.04263 -0.00002 -0.00118 -0.00006 -0.00123 -0.04386 D130 3.10578 0.00001 0.00082 -0.00027 0.00055 3.10633 D131 1.54074 0.00003 -0.00570 0.00356 -0.00213 1.53861 D132 -2.65615 0.00003 -0.00557 0.00349 -0.00208 -2.65823 D133 -0.54423 0.00003 -0.00552 0.00341 -0.00211 -0.54634 D134 -1.60155 0.00001 -0.00659 0.00369 -0.00290 -1.60445 D135 0.48474 -0.00000 -0.00646 0.00362 -0.00284 0.48189 D136 2.59666 -0.00000 -0.00641 0.00354 -0.00288 2.59379 D137 -0.00890 -0.00005 -0.00267 0.00012 -0.00255 -0.01145 D138 3.11544 -0.00005 -0.00240 0.00013 -0.00227 3.11317 D139 3.13947 -0.00002 -0.00070 -0.00008 -0.00078 3.13869 D140 -0.01938 -0.00002 -0.00042 -0.00007 -0.00050 -0.01988 D141 0.81962 -0.00005 -0.02211 0.00338 -0.01873 0.80089 D142 2.92350 -0.00004 -0.02273 0.00358 -0.01915 2.90435 D143 -1.27228 -0.00002 -0.02342 0.00403 -0.01939 -1.29168 D144 -2.30410 -0.00005 -0.02238 0.00336 -0.01902 -2.32312 D145 -0.20022 -0.00004 -0.02301 0.00357 -0.01944 -0.21966 D146 1.88718 -0.00003 -0.02369 0.00401 -0.01968 1.86750 D147 3.06197 -0.00011 -0.00567 0.00048 -0.00518 3.05679 D148 -0.10260 -0.00005 -0.00496 0.00070 -0.00426 -0.10686 D149 -0.03941 0.00003 -0.00176 0.00028 -0.00148 -0.04089 D150 3.07920 0.00009 -0.00105 0.00049 -0.00056 3.07865 D151 -3.05630 0.00021 0.00863 0.00007 0.00870 -3.04760 D152 0.15148 0.00015 0.00749 -0.00015 0.00734 0.15882 D153 0.04072 0.00006 0.00428 0.00032 0.00460 0.04532 D154 -3.03469 0.00000 0.00314 0.00010 0.00324 -3.03145 D155 3.14118 -0.00000 -0.00034 0.00026 -0.00008 3.14110 D156 0.00421 -0.00010 -0.00246 -0.00054 -0.00300 0.00121 D157 0.02160 -0.00005 -0.00099 0.00006 -0.00093 0.02067 D158 -3.11537 -0.00015 -0.00312 -0.00073 -0.00385 -3.11922 D159 1.16309 -0.00001 0.00719 -0.00229 0.00491 1.16800 D160 -3.02038 -0.00001 0.00675 -0.00221 0.00454 -3.01584 D161 -0.91032 -0.00001 0.00685 -0.00239 0.00446 -0.90586 D162 -2.00112 0.00004 0.00788 -0.00208 0.00580 -1.99532 D163 0.09859 0.00004 0.00744 -0.00200 0.00544 0.10403 D164 2.20865 0.00004 0.00754 -0.00218 0.00536 2.21401 D165 0.02944 0.00008 0.00398 0.00018 0.00416 0.03360 D166 -3.09385 0.00007 0.00427 -0.00001 0.00426 -3.08959 D167 -3.10750 -0.00002 0.00184 -0.00062 0.00122 -3.10628 D168 0.05239 -0.00003 0.00213 -0.00081 0.00132 0.05371 D169 3.11777 -0.00005 -0.00256 -0.00022 -0.00278 3.11499 D170 -0.02790 0.00001 -0.00128 0.00046 -0.00082 -0.02872 D171 -0.04225 -0.00004 -0.00285 -0.00004 -0.00288 -0.04514 D172 3.09526 0.00002 -0.00157 0.00064 -0.00093 3.09433 D173 -2.82375 -0.00003 0.01312 -0.00707 0.00606 -2.81769 D174 -0.70684 -0.00001 0.01381 -0.00726 0.00655 -0.70029 D175 1.36934 -0.00003 0.01386 -0.00733 0.00653 1.37587 D176 0.33679 -0.00003 0.01343 -0.00726 0.00617 0.34296 D177 2.45370 -0.00002 0.01411 -0.00745 0.00666 2.46036 D178 -1.75330 -0.00003 0.01416 -0.00752 0.00665 -1.74666 D179 -0.00718 -0.00007 -0.00282 -0.00070 -0.00352 -0.01070 D180 3.07318 -0.00005 -0.00185 -0.00051 -0.00236 3.07082 D181 3.13037 -0.00002 -0.00155 -0.00003 -0.00158 3.12879 D182 -0.07246 0.00000 -0.00058 0.00016 -0.00042 -0.07288 D183 -0.70841 0.00006 -0.00213 -0.00012 -0.00224 -0.71065 D184 1.36949 0.00004 -0.00251 -0.00019 -0.00270 1.36679 D185 -2.82954 0.00009 -0.00181 -0.00000 -0.00181 -2.83135 D186 2.49791 0.00003 -0.00318 -0.00033 -0.00351 2.49440 D187 -1.70738 0.00001 -0.00357 -0.00040 -0.00397 -1.71135 D188 0.37678 0.00005 -0.00286 -0.00021 -0.00308 0.37370 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.078137 0.001800 NO RMS Displacement 0.015987 0.001200 NO Predicted change in Energy=-3.325529D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 22:09:03 2016, MaxMem= 2147483648 cpu: 18.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.76D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732973 0.200472 0.959055 2 15 0 1.732196 -0.200693 0.959046 3 6 0 -3.333741 -0.184472 0.104873 4 6 0 -4.457977 0.656814 0.322617 5 6 0 -5.689963 0.319622 -0.252219 6 1 0 -6.542923 0.978056 -0.081189 7 6 0 -5.864584 -0.838532 -1.014118 8 6 0 -4.765384 -1.689251 -1.162545 9 1 0 -4.886115 -2.621409 -1.716465 10 6 0 -3.510675 -1.393709 -0.615661 11 6 0 -4.389290 1.906471 1.174783 12 1 0 -3.862439 2.724436 0.664973 13 6 0 -2.397772 -2.403938 -0.804847 14 1 0 -1.855194 -2.603546 0.127541 15 6 0 -1.310647 1.978521 0.536446 16 6 0 -0.617538 2.712030 1.552207 17 6 0 -0.174114 4.007094 1.287225 18 1 0 0.351323 4.550138 2.073366 19 6 0 -0.383054 4.630456 0.049200 20 6 0 -1.094170 3.929074 -0.921301 21 1 0 -1.290039 4.404321 -1.882841 22 6 0 -1.572172 2.624051 -0.714231 23 6 0 -0.367424 2.140718 2.930104 24 1 0 0.328167 1.291982 2.889341 25 6 0 -2.410419 2.021940 -1.822320 26 1 0 -2.229855 0.953273 -1.964981 27 6 0 3.332735 0.184937 0.104822 28 6 0 4.457423 -0.655663 0.322899 29 6 0 5.689244 -0.318007 -0.252037 30 1 0 6.542565 -0.975889 -0.080680 31 6 0 5.863215 0.839871 -1.014487 32 6 0 4.763485 1.689827 -1.163443 33 1 0 4.883653 2.621718 -1.717935 34 6 0 3.508935 1.393836 -0.616437 35 6 0 4.389449 -1.905138 1.175403 36 1 0 3.864077 -2.723909 0.665351 37 6 0 2.395371 2.403211 -0.806318 38 1 0 1.853248 2.603724 0.126152 39 6 0 1.311027 -1.978953 0.536143 40 6 0 0.618738 -2.713409 1.551775 41 6 0 0.176173 -4.008666 1.286320 42 1 0 -0.348728 -4.552426 2.072325 43 6 0 0.385404 -4.631373 0.048021 44 6 0 1.096142 -3.929212 -0.922202 45 1 0 1.292349 -4.404002 -1.883898 46 6 0 1.573102 -2.623879 -0.714713 47 6 0 0.368704 -2.142943 2.930039 48 1 0 -0.327344 -1.294555 2.889985 49 6 0 2.410620 -2.020534 -1.822677 50 1 0 2.228204 -0.952200 -1.965540 51 14 0 -0.000467 -0.000597 -0.596030 52 1 0 3.480770 -2.123585 -1.593750 53 1 0 2.208354 -2.538626 -2.767999 54 1 0 -2.805168 -3.354716 -1.171112 55 1 0 -1.654018 -2.057462 -1.536880 56 1 0 -3.480433 2.126909 -1.593655 57 1 0 -2.207041 2.539556 -2.767665 58 1 0 5.400434 -2.249856 1.425520 59 1 0 3.842287 -1.718902 2.110052 60 1 0 2.802052 3.353722 -1.174055 61 1 0 1.651305 2.055441 -1.537429 62 1 0 -0.059161 -2.909821 3.587772 63 1 0 1.301276 -1.769430 3.374838 64 1 0 -5.400077 2.252470 1.423925 65 1 0 -3.843174 1.719848 2.109975 66 1 0 0.061071 2.907011 3.588111 67 1 0 -1.300063 1.767471 3.374984 68 6 0 -7.196105 -1.160574 -1.653431 69 1 0 -7.274704 -0.702824 -2.651806 70 1 0 -7.325754 -2.243707 -1.776821 71 1 0 -8.029566 -0.776964 -1.050203 72 6 0 7.194556 1.162405 -1.653926 73 1 0 7.273159 0.704836 -2.652384 74 1 0 7.323865 2.245597 -1.777178 75 1 0 8.028202 0.778956 -1.050858 76 6 0 0.169716 6.008577 -0.223135 77 1 0 1.243451 5.954161 -0.460110 78 1 0 -0.336909 6.481255 -1.073743 79 1 0 0.063153 6.659364 0.655048 80 6 0 -0.166668 -6.009651 -0.224914 81 1 0 0.340541 -6.481932 -1.075396 82 1 0 -0.060355 -6.660632 0.653152 83 1 0 -1.240298 -5.955489 -0.462441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1120983 0.0719741 0.0513031 Leave Link 202 at Thu Jun 30 22:09:03 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5232.7432755242 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1905967895 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.5526787347 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 22:09:04 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1172147124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 22:18:51 2016, MaxMem= 2147483648 cpu: 4682.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 22:18:52 2016, MaxMem= 2147483648 cpu: 4.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000237 -0.000111 0.002695 Ang= -0.31 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57609205308 Leave Link 401 at Thu Jun 30 22:19:14 2016, MaxMem= 2147483648 cpu: 174.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92536022607 DIIS: error= 3.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92536022607 IErMin= 1 ErrMin= 3.66D-04 ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-04 BMatP= 4.00D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=2.48D-03 OVMax= 4.07D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.79D-05 CP: 1.00D+00 E= -2369.92603327560 Delta-E= -0.000673049530 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92603327560 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 5.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 4.00D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-02 0.992D+00 Coeff: 0.820D-02 0.992D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=7.76D-06 MaxDP=1.50D-03 DE=-6.73D-04 OVMax= 2.23D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.76D-06 CP: 1.00D+00 1.00D+00 E= -2369.92600711659 Delta-E= 0.000026159013 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92603327560 IErMin= 2 ErrMin= 5.40D-05 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-05 BMatP= 4.23D-06 IDIUse=3 WtCom= 4.48D-01 WtEn= 5.52D-01 Coeff-Com: -0.231D-02 0.717D+00 0.285D+00 Coeff-En: 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.104D-02 0.762D+00 0.239D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=1.02D-03 DE= 2.62D-05 OVMax= 1.33D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 1.34D-06 CP: 1.00D+00 1.01D+00 4.37D-01 E= -2369.92603795943 Delta-E= -0.000030842843 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92603795943 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 4.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-02 0.376D+00 0.919D-01 0.534D+00 Coeff: -0.164D-02 0.376D+00 0.919D-01 0.534D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.89D-04 DE=-3.08D-05 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -2369.92566642825 Delta-E= 0.000371531180 Rises=F Damp=F DIIS: error= 3.90D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92566642825 IErMin= 1 ErrMin= 3.90D-05 ErrMax= 3.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-06 BMatP= 6.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=1.89D-04 DE= 3.72D-04 OVMax= 7.92D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.52D-05 CP: 1.00D+00 E= -2369.92567202073 Delta-E= -0.000005592486 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92567202073 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 1.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 6.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.140D+00 0.860D+00 Coeff: 0.140D+00 0.860D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.12D-06 MaxDP=1.47D-04 DE=-5.59D-06 OVMax= 7.48D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.08D-06 CP: 1.00D+00 1.02D+00 E= -2369.92566866098 Delta-E= 0.000003359755 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92567202073 IErMin= 2 ErrMin= 1.97D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.685D+00 0.317D+00 Coeff: -0.219D-02 0.685D+00 0.317D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=8.53D-05 DE= 3.36D-06 OVMax= 5.58D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 7.22D-07 CP: 1.00D+00 1.02D+00 3.57D-01 E= -2369.92567280674 Delta-E= -0.000004145761 Rises=F Damp=F DIIS: error= 6.22D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92567280674 IErMin= 4 ErrMin= 6.22D-06 ErrMax= 6.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.733D-02 0.425D+00 0.219D+00 0.363D+00 Coeff: -0.733D-02 0.425D+00 0.219D+00 0.363D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=8.19D-05 DE=-4.15D-06 OVMax= 1.33D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.82D-07 CP: 1.00D+00 1.02D+00 3.80D-01 5.84D-01 E= -2369.92567293472 Delta-E= -0.000000127976 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92567293472 IErMin= 5 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-02 0.153D+00 0.861D-01 0.247D+00 0.518D+00 Coeff: -0.357D-02 0.153D+00 0.861D-01 0.247D+00 0.518D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=1.36D-05 DE=-1.28D-07 OVMax= 2.94D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.49D-08 CP: 1.00D+00 1.02D+00 3.79D-01 6.12D-01 7.17D-01 E= -2369.92567294560 Delta-E= -0.000000010885 Rises=F Damp=F DIIS: error= 1.12D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92567294560 IErMin= 6 ErrMin= 1.12D-06 ErrMax= 1.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.07D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D-02 0.619D-01 0.368D-01 0.131D+00 0.352D+00 0.420D+00 Coeff: -0.168D-02 0.619D-01 0.368D-01 0.131D+00 0.352D+00 0.420D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.81D-08 MaxDP=4.89D-06 DE=-1.09D-08 OVMax= 1.34D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 3.66D-08 CP: 1.00D+00 1.02D+00 3.82D-01 6.23D-01 7.02D-01 CP: 6.14D-01 E= -2369.92567294716 Delta-E= -0.000000001562 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92567294716 IErMin= 7 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.753D-03 0.215D-01 0.134D-01 0.566D-01 0.176D+00 0.327D+00 Coeff-Com: 0.406D+00 Coeff: -0.753D-03 0.215D-01 0.134D-01 0.566D-01 0.176D+00 0.327D+00 Coeff: 0.406D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.27D-08 MaxDP=5.08D-06 DE=-1.56D-09 OVMax= 6.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.29D-08 CP: 1.00D+00 1.02D+00 3.81D-01 6.21D-01 7.24D-01 CP: 6.83D-01 5.54D-01 E= -2369.92567294757 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 9.10D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92567294757 IErMin= 8 ErrMin= 9.10D-08 ErrMax= 9.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 4.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.576D-02 0.364D-02 0.178D-01 0.640D-01 0.147D+00 Coeff-Com: 0.241D+00 0.521D+00 Coeff: -0.252D-03 0.576D-02 0.364D-02 0.178D-01 0.640D-01 0.147D+00 Coeff: 0.241D+00 0.521D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.71D-09 MaxDP=1.09D-06 DE=-4.07D-10 OVMax= 2.06D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 1.00D+00 1.02D+00 3.81D-01 6.23D-01 7.22D-01 CP: 6.77D-01 6.21D-01 6.59D-01 E= -2369.92567294759 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92567294759 IErMin= 9 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.683D-04 0.881D-03 0.587D-03 0.424D-02 0.201D-01 0.555D-01 Coeff-Com: 0.101D+00 0.352D+00 0.466D+00 Coeff: -0.683D-04 0.881D-03 0.587D-03 0.424D-02 0.201D-01 0.555D-01 Coeff: 0.101D+00 0.352D+00 0.466D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=2.71D-07 DE=-2.18D-11 OVMax= 6.38D-07 SCF Done: E(RB97D) = -2369.92567295 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0032 KE= 2.362362414353D+03 PE=-1.602469451380D+04 EE= 6.059853747761D+03 Leave Link 502 at Thu Jun 30 22:25:49 2016, MaxMem= 2147483648 cpu: 3105.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 22:25:51 2016, MaxMem= 2147483648 cpu: 14.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 22:25:51 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 22:27:07 2016, MaxMem= 2147483648 cpu: 601.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 5.72403500D-04-6.16334820D-05-4.34271259D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000056688 0.000009782 0.000134642 2 15 -0.000071025 0.000024238 0.000107821 3 6 0.000056040 0.000056210 -0.000025868 4 6 -0.000113307 0.000019266 0.000009092 5 6 -0.000016002 0.000065517 0.000009347 6 1 -0.000008600 -0.000000109 0.000004374 7 6 0.000070843 -0.000025760 0.000006396 8 6 -0.000061356 -0.000048578 -0.000013111 9 1 -0.000012516 0.000000251 0.000005545 10 6 0.000093733 0.000037786 -0.000028100 11 6 0.000009490 -0.000066944 0.000011364 12 1 0.000011055 0.000017818 0.000012597 13 6 -0.000050341 0.000026138 -0.000014168 14 1 -0.000033050 -0.000000523 -0.000016224 15 6 -0.000037422 -0.000044564 0.000017148 16 6 0.000002564 -0.000152589 -0.000080191 17 6 0.000000718 0.000086516 0.000042894 18 1 0.000008472 0.000011079 0.000003942 19 6 -0.000009411 -0.000010947 -0.000144139 20 6 -0.000011992 -0.000069435 0.000075346 21 1 0.000001535 0.000007613 0.000005540 22 6 0.000031658 0.000071282 0.000027800 23 6 -0.000036725 0.000098598 0.000031260 24 1 0.000037099 -0.000035173 0.000029498 25 6 0.000126615 -0.000020192 -0.000037604 26 1 -0.000033853 0.000024595 0.000015005 27 6 -0.000068599 -0.000058774 -0.000032756 28 6 0.000112716 -0.000033119 0.000022357 29 6 0.000015073 -0.000062919 0.000010843 30 1 0.000007794 -0.000001088 0.000003154 31 6 -0.000066535 0.000026386 0.000005138 32 6 0.000064238 0.000047886 -0.000013814 33 1 0.000012235 -0.000000230 0.000005990 34 6 -0.000091662 -0.000048956 -0.000036774 35 6 -0.000012364 0.000061920 0.000017010 36 1 0.000011820 -0.000017810 0.000002670 37 6 0.000040331 -0.000030324 -0.000000542 38 1 0.000019394 0.000003175 -0.000026724 39 6 0.000018320 0.000042403 0.000043890 40 6 0.000006123 0.000140478 -0.000095265 41 6 0.000005703 -0.000085525 0.000039421 42 1 -0.000006221 -0.000009713 0.000002617 43 6 0.000000453 0.000015462 -0.000141249 44 6 0.000027294 0.000066575 0.000070542 45 1 -0.000001993 -0.000009356 0.000005121 46 6 -0.000025393 -0.000063091 0.000009743 47 6 0.000050063 -0.000106883 0.000022885 48 1 -0.000023046 0.000025915 0.000016907 49 6 -0.000149265 0.000039033 -0.000043268 50 1 0.000027920 -0.000024945 0.000012737 51 14 0.000022461 -0.000002666 -0.000125548 52 1 0.000077182 0.000016891 -0.000022132 53 1 -0.000001254 -0.000022179 0.000034640 54 1 -0.000014952 -0.000032060 0.000019464 55 1 0.000005634 0.000004580 0.000010175 56 1 -0.000067667 -0.000008432 -0.000016355 57 1 0.000004250 0.000023321 0.000034825 58 1 0.000038730 0.000004092 -0.000007553 59 1 0.000003000 -0.000011797 -0.000019291 60 1 0.000016909 0.000029802 0.000021096 61 1 -0.000025676 -0.000010005 0.000007511 62 1 0.000006348 -0.000032290 -0.000001508 63 1 0.000002161 0.000017967 -0.000023372 64 1 -0.000039387 -0.000004210 -0.000008013 65 1 -0.000005093 0.000012907 -0.000019912 66 1 -0.000005122 0.000030649 -0.000002295 67 1 -0.000001893 -0.000020075 -0.000021112 68 6 0.000059497 0.000020330 -0.000030511 69 1 -0.000033541 0.000025401 0.000026932 70 1 -0.000000120 -0.000018148 0.000015547 71 1 -0.000033990 -0.000007106 -0.000017579 72 6 -0.000059979 -0.000020775 -0.000030298 73 1 0.000033420 -0.000025269 0.000027341 74 1 -0.000000200 0.000018750 0.000015592 75 1 0.000033806 0.000006654 -0.000017363 76 6 -0.000012685 -0.000053658 -0.000025303 77 1 0.000030124 0.000026856 0.000060520 78 1 -0.000023919 0.000020575 0.000016303 79 1 0.000028063 0.000006305 -0.000021477 80 6 0.000018059 0.000054500 -0.000027587 81 1 0.000023626 -0.000020925 0.000017369 82 1 -0.000028523 -0.000007870 -0.000020697 83 1 -0.000034583 -0.000020488 0.000059754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152589 RMS 0.000043934 Leave Link 716 at Thu Jun 30 22:27:07 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288442 RMS 0.000038876 Search for a local minimum. Step number 20 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .38876D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 6 5 7 9 8 11 10 13 14 15 12 16 17 18 19 20 DE= -2.42D-05 DEPred=-3.33D-05 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 1.4142D-01 2.5346D-01 Trust test= 7.26D-01 RLast= 8.45D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00175 0.00385 0.00441 0.00450 0.00459 Eigenvalues --- 0.00459 0.00466 0.00474 0.00477 0.00484 Eigenvalues --- 0.00493 0.00521 0.01087 0.01110 0.01155 Eigenvalues --- 0.01237 0.01241 0.01247 0.01273 0.01296 Eigenvalues --- 0.01307 0.01349 0.01371 0.01411 0.01428 Eigenvalues --- 0.01431 0.01480 0.01570 0.01655 0.01790 Eigenvalues --- 0.01817 0.01880 0.01888 0.01948 0.01967 Eigenvalues --- 0.02025 0.02029 0.02036 0.02037 0.02040 Eigenvalues --- 0.02040 0.02049 0.02054 0.02056 0.02059 Eigenvalues --- 0.02081 0.02083 0.02414 0.03032 0.03367 Eigenvalues --- 0.05458 0.05876 0.06795 0.06849 0.06901 Eigenvalues --- 0.06909 0.06992 0.07001 0.07003 0.07009 Eigenvalues --- 0.07013 0.07021 0.07040 0.07061 0.07075 Eigenvalues --- 0.07092 0.07093 0.07094 0.07095 0.07099 Eigenvalues --- 0.07116 0.07158 0.07167 0.07172 0.07186 Eigenvalues --- 0.07236 0.07986 0.09469 0.11607 0.11928 Eigenvalues --- 0.13689 0.13831 0.14318 0.15474 0.15913 Eigenvalues --- 0.15955 0.15981 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16011 0.16015 Eigenvalues --- 0.16029 0.16039 0.16057 0.16077 0.16121 Eigenvalues --- 0.16159 0.16633 0.20652 0.21265 0.21330 Eigenvalues --- 0.21778 0.22611 0.22929 0.23413 0.23439 Eigenvalues --- 0.23468 0.23475 0.23481 0.23483 0.23544 Eigenvalues --- 0.24383 0.24724 0.24889 0.24910 0.24919 Eigenvalues --- 0.24949 0.24963 0.24982 0.24984 0.24995 Eigenvalues --- 0.24998 0.25000 0.25074 0.25242 0.25922 Eigenvalues --- 0.27293 0.28853 0.29185 0.29661 0.30051 Eigenvalues --- 0.30072 0.30118 0.30177 0.30232 0.30238 Eigenvalues --- 0.30409 0.30446 0.30502 0.31222 0.32928 Eigenvalues --- 0.33161 0.33173 0.33177 0.33183 0.33272 Eigenvalues --- 0.33278 0.33284 0.33300 0.33327 0.33372 Eigenvalues --- 0.33375 0.33390 0.33393 0.33414 0.33416 Eigenvalues --- 0.33422 0.33424 0.33429 0.33430 0.33432 Eigenvalues --- 0.33441 0.33449 0.33453 0.33465 0.33479 Eigenvalues --- 0.33495 0.33501 0.33505 0.33512 0.33515 Eigenvalues --- 0.33574 0.33666 0.33933 0.34044 0.34124 Eigenvalues --- 0.34480 0.34483 0.34488 0.34521 0.34551 Eigenvalues --- 0.34567 0.34579 0.34811 0.35158 0.36969 Eigenvalues --- 0.37739 0.38725 0.39110 0.39148 0.39591 Eigenvalues --- 0.39956 0.41966 0.42097 0.42439 0.42567 Eigenvalues --- 0.43408 0.43740 0.44014 0.44238 0.44566 Eigenvalues --- 0.44750 0.44958 0.45040 0.45067 0.45168 Eigenvalues --- 0.45598 0.45819 0.47115 0.48862 0.58327 Eigenvalues --- 0.59162 0.69452 0.79349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.46750750D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.42D-04 SmlDif= 1.00D-05 RMS Error= 0.1324813411D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.03152 -0.04607 -0.01020 -0.01254 0.03729 Iteration 1 RMS(Cart)= 0.00414698 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00000982 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 ITry= 1 IFail=0 DXMaxC= 2.34D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50506 -0.00004 0.00010 -0.00019 -0.00008 3.50497 R2 3.54464 0.00002 0.00006 0.00002 0.00007 3.54472 R3 4.41577 0.00004 0.00008 0.00004 0.00012 4.41590 R4 3.50499 0.00001 0.00010 -0.00011 -0.00001 3.50498 R5 3.54465 0.00004 0.00005 0.00016 0.00021 3.54487 R6 4.41583 0.00000 0.00007 0.00000 0.00008 4.41590 R7 2.68519 -0.00014 -0.00009 -0.00036 -0.00044 2.68475 R8 2.68097 -0.00001 -0.00011 0.00017 0.00006 2.68102 R9 2.64691 0.00002 -0.00006 0.00007 0.00001 2.64692 R10 2.86127 0.00003 0.00000 0.00012 0.00012 2.86138 R11 2.06173 -0.00001 -0.00005 -0.00003 -0.00008 2.06165 R12 2.64042 -0.00001 -0.00005 -0.00011 -0.00016 2.64026 R13 2.64156 0.00006 -0.00008 0.00013 0.00005 2.64161 R14 2.85679 0.00000 0.00003 0.00004 0.00008 2.85687 R15 2.06173 -0.00000 -0.00004 -0.00003 -0.00007 2.06166 R16 2.64610 -0.00004 -0.00004 -0.00014 -0.00018 2.64592 R17 2.86274 0.00008 0.00004 0.00008 0.00011 2.86285 R18 2.07573 -0.00002 -0.00007 -0.00005 -0.00012 2.07561 R19 2.07309 -0.00004 -0.00008 -0.00010 -0.00018 2.07291 R20 2.07668 -0.00001 -0.00004 -0.00007 -0.00011 2.07658 R21 2.07318 0.00000 -0.00008 0.00008 -0.00000 2.07317 R22 2.07362 -0.00004 -0.00006 -0.00013 -0.00019 2.07344 R23 2.07792 -0.00001 -0.00006 -0.00007 -0.00013 2.07778 R24 2.70581 -0.00004 -0.00008 0.00000 -0.00007 2.70574 R25 2.70521 -0.00004 -0.00010 -0.00017 -0.00027 2.70495 R26 2.63482 -0.00008 -0.00007 -0.00017 -0.00024 2.63458 R27 2.85815 0.00006 0.00006 0.00014 0.00020 2.85835 R28 2.06058 -0.00001 -0.00005 -0.00002 -0.00007 2.06051 R29 2.64895 0.00006 -0.00003 0.00013 0.00010 2.64905 R30 2.63174 -0.00004 -0.00008 -0.00011 -0.00019 2.63155 R31 2.85276 -0.00000 0.00001 0.00006 0.00007 2.85283 R32 2.06039 -0.00001 -0.00004 -0.00004 -0.00008 2.06031 R33 2.65535 0.00006 -0.00001 0.00015 0.00014 2.65549 R34 2.86158 0.00002 0.00002 0.00010 0.00012 2.86170 R35 2.07514 -0.00005 -0.00007 -0.00017 -0.00024 2.07490 R36 2.07335 -0.00002 -0.00006 -0.00007 -0.00013 2.07322 R37 2.07616 -0.00002 -0.00008 -0.00002 -0.00010 2.07606 R38 2.06578 0.00003 0.00002 0.00006 0.00008 2.06585 R39 2.07718 -0.00007 -0.00011 -0.00012 -0.00023 2.07695 R40 2.07265 -0.00004 -0.00009 -0.00011 -0.00019 2.07245 R41 2.68520 -0.00016 -0.00009 -0.00037 -0.00046 2.68474 R42 2.68095 0.00001 -0.00011 0.00019 0.00008 2.68102 R43 2.64693 0.00001 -0.00006 0.00007 0.00001 2.64694 R44 2.86128 0.00002 0.00000 0.00010 0.00010 2.86138 R45 2.06173 -0.00001 -0.00005 -0.00003 -0.00008 2.06165 R46 2.64040 -0.00001 -0.00005 -0.00011 -0.00016 2.64024 R47 2.64158 0.00005 -0.00008 0.00013 0.00005 2.64163 R48 2.85679 0.00001 0.00003 0.00005 0.00008 2.85686 R49 2.06173 -0.00000 -0.00004 -0.00003 -0.00007 2.06166 R50 2.64610 -0.00004 -0.00004 -0.00015 -0.00019 2.64591 R51 2.86274 0.00004 0.00004 0.00006 0.00010 2.86284 R52 2.07574 -0.00001 -0.00007 -0.00004 -0.00011 2.07563 R53 2.07309 -0.00004 -0.00008 -0.00010 -0.00018 2.07291 R54 2.07667 -0.00001 -0.00004 -0.00007 -0.00012 2.07655 R55 2.07320 -0.00001 -0.00009 0.00011 0.00002 2.07322 R56 2.07362 -0.00004 -0.00006 -0.00012 -0.00018 2.07344 R57 2.07793 -0.00002 -0.00006 -0.00010 -0.00016 2.07777 R58 2.70581 -0.00007 -0.00008 -0.00006 -0.00014 2.70566 R59 2.70518 0.00001 -0.00010 0.00001 -0.00009 2.70509 R60 2.63481 -0.00007 -0.00007 -0.00018 -0.00025 2.63456 R61 2.85815 0.00005 0.00006 0.00011 0.00017 2.85832 R62 2.06058 -0.00000 -0.00005 -0.00002 -0.00007 2.06051 R63 2.64894 0.00005 -0.00003 0.00010 0.00007 2.64901 R64 2.63175 -0.00004 -0.00008 -0.00012 -0.00020 2.63155 R65 2.85275 0.00000 0.00001 0.00007 0.00008 2.85283 R66 2.06039 -0.00001 -0.00004 -0.00004 -0.00009 2.06031 R67 2.65534 0.00007 -0.00001 0.00018 0.00016 2.65551 R68 2.86158 0.00002 0.00002 0.00011 0.00012 2.86170 R69 2.07513 -0.00003 -0.00006 -0.00014 -0.00020 2.07493 R70 2.07335 -0.00002 -0.00006 -0.00007 -0.00013 2.07322 R71 2.07616 -0.00002 -0.00008 -0.00002 -0.00010 2.07607 R72 2.06579 0.00003 0.00002 0.00005 0.00007 2.06586 R73 2.07719 -0.00008 -0.00011 -0.00018 -0.00029 2.07691 R74 2.07265 -0.00004 -0.00009 -0.00010 -0.00019 2.07246 R75 2.08082 -0.00004 -0.00007 -0.00009 -0.00016 2.08065 R76 2.07458 -0.00002 -0.00007 -0.00005 -0.00011 2.07447 R77 2.07500 -0.00004 -0.00006 -0.00010 -0.00016 2.07484 R78 2.08082 -0.00004 -0.00007 -0.00009 -0.00016 2.08065 R79 2.07458 -0.00002 -0.00007 -0.00005 -0.00012 2.07447 R80 2.07499 -0.00004 -0.00006 -0.00010 -0.00016 2.07483 R81 2.08044 -0.00005 -0.00006 -0.00014 -0.00020 2.08023 R82 2.07322 -0.00003 -0.00006 -0.00010 -0.00016 2.07306 R83 2.07533 -0.00001 -0.00007 0.00000 -0.00007 2.07527 R84 2.07322 -0.00003 -0.00006 -0.00011 -0.00016 2.07306 R85 2.07533 -0.00001 -0.00007 0.00000 -0.00007 2.07526 R86 2.08045 -0.00005 -0.00006 -0.00015 -0.00021 2.08024 A1 1.86219 0.00004 0.00003 -0.00011 -0.00007 1.86212 A2 1.89183 -0.00008 -0.00023 -0.00002 -0.00024 1.89158 A3 1.33326 0.00003 -0.00023 -0.00019 -0.00042 1.33285 A4 1.86192 0.00014 0.00003 0.00069 0.00072 1.86264 A5 1.89184 0.00009 -0.00024 0.00053 0.00029 1.89212 A6 1.33322 -0.00008 -0.00024 0.00001 -0.00024 1.33298 A7 2.08218 -0.00011 -0.00018 -0.00038 -0.00056 2.08162 A8 2.11580 0.00005 0.00022 0.00021 0.00043 2.11623 A9 2.07579 0.00006 -0.00004 0.00014 0.00011 2.07589 A10 2.08344 -0.00001 0.00002 -0.00001 0.00001 2.08344 A11 2.14005 -0.00006 -0.00006 -0.00013 -0.00018 2.13987 A12 2.05959 0.00007 0.00004 0.00014 0.00018 2.05977 A13 2.06920 -0.00001 -0.00001 -0.00005 -0.00006 2.06914 A14 2.13323 0.00000 0.00003 0.00002 0.00005 2.13328 A15 2.08060 0.00001 -0.00001 0.00003 0.00002 2.08062 A16 2.05339 -0.00002 -0.00007 -0.00001 -0.00008 2.05331 A17 2.11443 0.00002 0.00002 0.00009 0.00011 2.11454 A18 2.11537 0.00000 0.00004 -0.00008 -0.00003 2.11533 A19 2.07930 0.00001 -0.00001 0.00003 0.00002 2.07932 A20 2.13494 -0.00000 0.00003 0.00002 0.00004 2.13498 A21 2.06892 -0.00001 -0.00002 -0.00004 -0.00006 2.06886 A22 2.08290 -0.00003 0.00002 -0.00009 -0.00007 2.08283 A23 2.14148 -0.00004 0.00004 -0.00015 -0.00011 2.14137 A24 2.05868 0.00006 -0.00006 0.00024 0.00019 2.05886 A25 1.95535 0.00001 -0.00001 0.00009 0.00008 1.95543 A26 1.92445 0.00002 0.00001 0.00003 0.00004 1.92449 A27 1.94050 -0.00003 -0.00006 -0.00015 -0.00021 1.94029 A28 1.88859 -0.00001 0.00003 -0.00003 0.00000 1.88859 A29 1.85780 0.00000 0.00002 0.00000 0.00002 1.85782 A30 1.89460 0.00001 0.00001 0.00005 0.00007 1.89467 A31 1.95900 0.00004 0.00008 0.00004 0.00012 1.95912 A32 1.92490 0.00001 -0.00005 0.00017 0.00011 1.92501 A33 1.94972 -0.00002 -0.00002 -0.00009 -0.00011 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-3.03139 D155 3.14110 -0.00001 -0.00001 -0.00040 -0.00041 3.14069 D156 0.00121 -0.00002 -0.00025 -0.00085 -0.00110 0.00011 D157 0.02067 -0.00001 -0.00017 0.00008 -0.00008 0.02059 D158 -3.11922 -0.00002 -0.00040 -0.00037 -0.00077 -3.11999 D159 1.16800 -0.00001 0.00046 -0.00101 -0.00055 1.16745 D160 -3.01584 -0.00000 0.00038 -0.00093 -0.00055 -3.01639 D161 -0.90586 -0.00001 0.00036 -0.00108 -0.00072 -0.90658 D162 -1.99532 0.00000 0.00062 -0.00150 -0.00088 -1.99620 D163 0.10403 0.00001 0.00054 -0.00142 -0.00088 0.10314 D164 2.21401 0.00000 0.00052 -0.00157 -0.00105 2.21296 D165 0.03360 0.00001 0.00032 0.00026 0.00058 0.03417 D166 -3.08959 0.00000 0.00045 -0.00033 0.00013 -3.08947 D167 -3.10628 -0.00000 0.00008 -0.00020 -0.00012 -3.10640 D168 0.05371 -0.00001 0.00022 -0.00078 -0.00057 0.05315 D169 3.11499 -0.00001 -0.00019 -0.00006 -0.00025 3.11475 D170 -0.02872 0.00001 -0.00009 0.00056 0.00048 -0.02824 D171 -0.04514 0.00000 -0.00032 0.00052 0.00020 -0.04493 D172 3.09433 0.00001 -0.00022 0.00115 0.00092 3.09526 D173 -2.81769 -0.00002 0.00089 -0.00918 -0.00829 -2.82598 D174 -0.70029 -0.00002 0.00094 -0.00939 -0.00844 -0.70874 D175 1.37587 -0.00003 0.00095 -0.00957 -0.00862 1.36726 D176 0.34296 -0.00003 0.00103 -0.00979 -0.00875 0.33421 D177 2.46036 -0.00003 0.00108 -0.00999 -0.00890 2.45146 D178 -1.74666 -0.00004 0.00109 -0.01017 -0.00908 -1.75574 D179 -0.01070 -0.00002 -0.00021 -0.00076 -0.00096 -0.01166 D180 3.07082 -0.00001 -0.00008 -0.00054 -0.00062 3.07019 D181 3.12879 -0.00000 -0.00011 -0.00014 -0.00024 3.12855 D182 -0.07288 -0.00000 0.00001 0.00008 0.00009 -0.07279 D183 -0.71065 0.00000 -0.00080 0.00174 0.00095 -0.70970 D184 1.36679 -0.00000 -0.00084 0.00178 0.00094 1.36772 D185 -2.83135 0.00001 -0.00075 0.00181 0.00106 -2.83029 D186 2.49440 0.00000 -0.00093 0.00153 0.00060 2.49500 D187 -1.71135 -0.00000 -0.00098 0.00157 0.00059 -1.71076 D188 0.37370 0.00001 -0.00088 0.00160 0.00072 0.37442 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.023448 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-3.723153D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 22:27:10 2016, MaxMem= 2147483648 cpu: 18.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.15D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731901 0.201044 0.958174 2 15 0 1.732118 -0.201788 0.957225 3 6 0 -3.333272 -0.181128 0.103972 4 6 0 -4.456173 0.660903 0.324183 5 6 0 -5.689272 0.325663 -0.249417 6 1 0 -6.541288 0.984714 -0.076333 7 6 0 -5.865981 -0.830960 -1.013006 8 6 0 -4.767610 -1.682250 -1.164533 9 1 0 -4.889740 -2.613169 -1.720158 10 6 0 -3.512043 -1.388846 -0.618712 11 6 0 -4.384744 1.909601 1.177641 12 1 0 -3.858183 2.727670 0.667837 13 6 0 -2.399783 -2.399118 -0.811885 14 1 0 -1.855263 -2.600519 0.118982 15 6 0 -1.307274 1.978823 0.536559 16 6 0 -0.613032 2.711260 1.552263 17 6 0 -0.167350 4.005401 1.287222 18 1 0 0.358696 4.547641 2.073461 19 6 0 -0.374466 4.628762 0.048831 20 6 0 -1.087197 3.928742 -0.921324 21 1 0 -1.282264 4.404247 -1.882849 22 6 0 -1.568312 2.624857 -0.713798 23 6 0 -0.365291 2.139696 2.930600 24 1 0 0.327761 1.288998 2.890902 25 6 0 -2.408563 2.024206 -1.821243 26 1 0 -2.229920 0.955143 -1.963660 27 6 0 3.333387 0.181320 0.103246 28 6 0 4.456619 -0.660226 0.323585 29 6 0 5.689764 -0.324217 -0.249486 30 1 0 6.541999 -0.982996 -0.076446 31 6 0 5.866246 0.832885 -1.012386 32 6 0 4.767613 1.683893 -1.163667 33 1 0 4.889590 2.615243 -1.718602 34 6 0 3.511993 1.389669 -0.618422 35 6 0 4.385443 -1.909397 1.176368 36 1 0 3.859442 -2.727382 0.665826 37 6 0 2.399509 2.399825 -0.810876 38 1 0 1.854746 2.600189 0.120102 39 6 0 1.307633 -1.979751 0.535892 40 6 0 0.612954 -2.711368 1.551835 41 6 0 0.167384 -4.005745 1.287799 42 1 0 -0.358950 -4.547301 2.074316 43 6 0 0.374684 -4.630051 0.049937 44 6 0 1.087152 -3.930561 -0.920794 45 1 0 1.282098 -4.406701 -1.882028 46 6 0 1.568276 -2.626512 -0.714257 47 6 0 0.364135 -2.138214 2.929301 48 1 0 -0.328993 -1.287634 2.888028 49 6 0 2.407926 -2.026734 -1.822633 50 1 0 2.229203 -0.957779 -1.965799 51 14 0 -0.000328 -0.000430 -0.597992 52 1 0 3.477589 -2.133504 -1.593862 53 1 0 2.203605 -2.544435 -2.767610 54 1 0 -2.808028 -3.349052 -1.179097 55 1 0 -1.657442 -2.051472 -1.544692 56 1 0 -3.478092 2.131087 -1.591789 57 1 0 -2.204904 2.541190 -2.766753 58 1 0 5.395398 -2.255649 1.428106 59 1 0 3.837165 -1.721867 2.110032 60 1 0 2.807539 3.350212 -1.177153 61 1 0 1.657423 2.052627 -1.544141 62 1 0 -0.066567 -2.902656 3.587901 63 1 0 1.297875 -1.767468 3.373840 64 1 0 -5.394638 2.256173 1.429170 65 1 0 -3.836953 1.721257 2.111441 66 1 0 0.065023 2.904896 3.588576 67 1 0 -1.299396 1.769624 3.374927 68 6 0 -7.198560 -1.150708 -1.651362 69 1 0 -7.276015 -0.694868 -2.650604 70 1 0 -7.331093 -2.233686 -1.772490 71 1 0 -8.030734 -0.763645 -1.048721 72 6 0 7.198900 1.153565 -1.650115 73 1 0 7.276566 0.698984 -2.649914 74 1 0 7.331340 2.236707 -1.769881 75 1 0 8.031008 0.765843 -1.047812 76 6 0 0.181026 6.005846 -0.223420 77 1 0 1.256563 5.950112 -0.451232 78 1 0 -0.318515 6.475959 -1.079513 79 1 0 0.067547 6.659444 0.651760 80 6 0 -0.180845 -6.007301 -0.221389 81 1 0 0.319081 -6.478245 -1.076799 82 1 0 -0.067948 -6.660139 0.654429 83 1 0 -1.256250 -5.951600 -0.449845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121792 0.0719690 0.0513172 Leave Link 202 at Thu Jun 30 22:27:10 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2920103717 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906447470 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.1013656247 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 22:27:11 2016, MaxMem= 2147483648 cpu: 4.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1166722107 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 22:35:41 2016, MaxMem= 2147483648 cpu: 4066.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 22:35:42 2016, MaxMem= 2147483648 cpu: 5.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000061 0.000031 0.000733 Ang= 0.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57636222594 Leave Link 401 at Thu Jun 30 22:36:04 2016, MaxMem= 2147483648 cpu: 175.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92598079511 DIIS: error= 1.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92598079511 IErMin= 1 ErrMin= 1.54D-04 ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-05 BMatP= 4.45D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=2.08D-03 OVMax= 1.34D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2369.92605042216 Delta-E= -0.000069627058 Rises=F Damp=F DIIS: error= 8.48D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92605042216 IErMin= 2 ErrMin= 8.48D-06 ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 4.45D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03 0.100D+01 Coeff: 0.416D-03 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.31D-04 DE=-6.96D-05 OVMax= 3.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92566765258 Delta-E= 0.000382769580 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92566765258 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-06 BMatP= 6.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.31D-04 DE= 3.83D-04 OVMax= 1.27D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 E= -2369.92566683265 Delta-E= 0.000000819930 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92566765258 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 7.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-06 BMatP= 6.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.496D+00 0.504D+00 Coeff: 0.496D+00 0.504D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=6.50D-04 DE= 8.20D-07 OVMax= 1.37D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 9.96D-01 E= -2369.92566710492 Delta-E= -0.000000272263 Rises=F Damp=F DIIS: error= 7.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2369.92566765258 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 7.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 6.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.622D-02 0.494D+00 0.500D+00 Coeff: 0.622D-02 0.494D+00 0.500D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.51D-04 DE=-2.72D-07 OVMax= 6.97D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.84D-07 CP: 1.00D+00 1.01D+00 5.23D-01 E= -2369.92567485097 Delta-E= -0.000007746050 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92567485097 IErMin= 4 ErrMin= 7.74D-06 ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 6.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.307D+00 0.322D+00 0.378D+00 Coeff: -0.679D-02 0.307D+00 0.322D+00 0.378D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.84D-07 MaxDP=3.93D-05 DE=-7.75D-06 OVMax= 1.24D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 1.00D+00 1.01D+00 5.27D-01 6.35D-01 E= -2369.92567500805 Delta-E= -0.000000157079 Rises=F Damp=F DIIS: error= 3.54D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92567500805 IErMin= 5 ErrMin= 3.54D-06 ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.481D-02 0.151D+00 0.160D+00 0.261D+00 0.433D+00 Coeff: -0.481D-02 0.151D+00 0.160D+00 0.261D+00 0.433D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=8.50D-06 DE=-1.57D-07 OVMax= 4.74D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.04D-07 CP: 1.00D+00 1.01D+00 5.26D-01 6.65D-01 6.57D-01 E= -2369.92567502427 Delta-E= -0.000000016220 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92567502427 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-09 BMatP= 1.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.530D-01 0.574D-01 0.123D+00 0.329D+00 0.440D+00 Coeff: -0.211D-02 0.530D-01 0.574D-01 0.123D+00 0.329D+00 0.440D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.77D-08 MaxDP=6.27D-06 DE=-1.62D-08 OVMax= 1.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.75D-08 CP: 1.00D+00 1.02D+00 5.28D-01 6.57D-01 7.11D-01 CP: 6.26D-01 E= -2369.92567502810 Delta-E= -0.000000003839 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92567502810 IErMin= 7 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-10 BMatP= 3.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.888D-03 0.191D-01 0.209D-01 0.538D-01 0.174D+00 0.301D+00 Coeff-Com: 0.433D+00 Coeff: -0.888D-03 0.191D-01 0.209D-01 0.538D-01 0.174D+00 0.301D+00 Coeff: 0.433D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.20D-08 MaxDP=1.88D-06 DE=-3.84D-09 OVMax= 6.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 1.02D+00 5.28D-01 6.61D-01 7.08D-01 CP: 6.68D-01 6.05D-01 E= -2369.92567502837 Delta-E= -0.000000000266 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92567502837 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-11 BMatP= 4.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-03 0.623D-02 0.686D-02 0.210D-01 0.765D-01 0.149D+00 Coeff-Com: 0.309D+00 0.433D+00 Coeff: -0.350D-03 0.623D-02 0.686D-02 0.210D-01 0.765D-01 0.149D+00 Coeff: 0.309D+00 0.433D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.92D-09 MaxDP=9.14D-07 DE=-2.66D-10 OVMax= 2.91D-06 SCF Done: E(RB97D) = -2369.92567503 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0032 KE= 2.362368150502D+03 PE=-1.602579801168D+04 EE= 6.060402820521D+03 Leave Link 502 at Thu Jun 30 22:41:39 2016, MaxMem= 2147483648 cpu: 2631.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 22:41:41 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 22:41:41 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 22:43:08 2016, MaxMem= 2147483648 cpu: 691.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.36384051D-03 6.60462548D-04-4.33370273D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000035313 -0.000047962 0.000041371 2 15 -0.000002379 0.000019364 0.000059111 3 6 -0.000022429 0.000098543 -0.000001977 4 6 -0.000026312 -0.000026241 0.000051189 5 6 0.000016674 0.000016118 0.000006041 6 1 0.000020645 -0.000005752 0.000008402 7 6 0.000073224 -0.000018639 -0.000006440 8 6 -0.000054736 -0.000015836 -0.000032237 9 1 -0.000012812 0.000022605 -0.000010285 10 6 0.000019182 -0.000006466 -0.000007952 11 6 0.000016973 0.000019571 0.000001089 12 1 -0.000003551 -0.000008388 -0.000015902 13 6 -0.000010660 0.000004081 0.000043782 14 1 -0.000015068 0.000011398 -0.000003668 15 6 0.000017076 0.000009649 0.000005509 16 6 0.000016383 -0.000065249 0.000013348 17 6 -0.000053741 0.000052337 0.000037309 18 1 -0.000006067 -0.000006030 0.000019614 19 6 0.000039067 -0.000037512 -0.000095470 20 6 0.000039648 -0.000041618 0.000043183 21 1 0.000004205 0.000002044 -0.000024098 22 6 -0.000013810 0.000052858 -0.000049277 23 6 -0.000014303 0.000044199 -0.000024664 24 1 -0.000017378 0.000000921 -0.000009318 25 6 0.000019091 -0.000040637 -0.000005981 26 1 0.000000217 -0.000008722 -0.000020653 27 6 0.000031033 -0.000055624 -0.000000577 28 6 0.000018650 0.000068920 -0.000009626 29 6 -0.000013916 -0.000016985 0.000013759 30 1 -0.000020249 0.000005018 0.000008479 31 6 -0.000069556 0.000007847 -0.000003459 32 6 0.000048589 0.000017991 -0.000029411 33 1 0.000014717 -0.000024676 -0.000007849 34 6 -0.000007733 0.000006779 -0.000024564 35 6 -0.000016418 -0.000008835 -0.000016102 36 1 0.000002063 0.000007439 -0.000005682 37 6 0.000023419 0.000019820 0.000041637 38 1 0.000000256 -0.000011544 -0.000023266 39 6 0.000003782 -0.000019225 -0.000076366 40 6 0.000001750 0.000049121 0.000048992 41 6 0.000066390 -0.000039934 0.000033940 42 1 0.000004181 0.000003054 0.000023490 43 6 -0.000012497 0.000032774 -0.000092480 44 6 -0.000054758 0.000028653 0.000046219 45 1 -0.000000086 -0.000000050 -0.000027512 46 6 0.000004050 -0.000036637 -0.000008192 47 6 -0.000024776 -0.000016832 0.000011568 48 1 -0.000006396 0.000019698 0.000013593 49 6 0.000000861 -0.000021201 0.000036864 50 1 0.000013305 -0.000015623 0.000008481 51 14 -0.000049462 -0.000028601 -0.000058899 52 1 -0.000021104 -0.000022590 0.000025600 53 1 -0.000009492 0.000003127 -0.000015644 54 1 0.000002080 0.000026120 0.000004526 55 1 -0.000003728 -0.000013849 -0.000032617 56 1 -0.000003175 0.000003300 0.000000232 57 1 0.000003612 -0.000012418 -0.000017148 58 1 -0.000018664 0.000004266 0.000002791 59 1 0.000009900 -0.000003362 0.000021361 60 1 -0.000004011 -0.000024871 0.000007221 61 1 0.000014331 0.000025949 -0.000027101 62 1 0.000001058 0.000020450 0.000016921 63 1 -0.000011705 -0.000002323 0.000005837 64 1 0.000020866 -0.000002932 0.000004697 65 1 -0.000007202 0.000000958 0.000014569 66 1 -0.000001181 -0.000013722 0.000016943 67 1 0.000015024 0.000010885 -0.000004049 68 6 -0.000004901 -0.000003646 0.000014450 69 1 -0.000017779 0.000010077 -0.000017482 70 1 -0.000003586 0.000024418 0.000006389 71 1 0.000004036 -0.000010392 0.000002936 72 6 0.000005938 0.000006410 0.000012750 73 1 0.000016479 -0.000010704 -0.000018681 74 1 0.000003641 -0.000024774 0.000006101 75 1 -0.000004382 0.000010386 0.000002793 76 6 -0.000014636 0.000031606 -0.000018957 77 1 -0.000013735 -0.000004660 0.000044271 78 1 -0.000003900 0.000007477 -0.000017070 79 1 0.000033953 -0.000012976 0.000012747 80 6 0.000010201 -0.000029101 -0.000017921 81 1 0.000003136 -0.000007193 -0.000017794 82 1 -0.000035161 0.000012840 0.000012345 83 1 0.000012436 0.000005265 0.000043921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098543 RMS 0.000026673 Leave Link 716 at Thu Jun 30 22:43:09 2016, MaxMem= 2147483648 cpu: 1.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239766 RMS 0.000036262 Search for a local minimum. Step number 21 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36262D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 6 5 7 9 8 11 10 13 14 15 12 16 17 18 19 20 21 DE= -2.08D-06 DEPred=-3.72D-06 R= 5.59D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 2.3784D-01 1.0628D-01 Trust test= 5.59D-01 RLast= 3.54D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 Eigenvalues --- 0.00080 0.00255 0.00439 0.00451 0.00453 Eigenvalues --- 0.00459 0.00469 0.00474 0.00478 0.00484 Eigenvalues --- 0.00491 0.00521 0.01085 0.01120 0.01158 Eigenvalues --- 0.01237 0.01241 0.01246 0.01277 0.01296 Eigenvalues --- 0.01311 0.01340 0.01396 0.01409 0.01429 Eigenvalues --- 0.01438 0.01512 0.01583 0.01751 0.01803 Eigenvalues --- 0.01837 0.01886 0.01918 0.01953 0.01999 Eigenvalues --- 0.02026 0.02030 0.02036 0.02037 0.02040 Eigenvalues --- 0.02040 0.02054 0.02055 0.02059 0.02071 Eigenvalues --- 0.02082 0.02091 0.02395 0.03026 0.03382 Eigenvalues --- 0.05459 0.05948 0.06797 0.06856 0.06902 Eigenvalues --- 0.06922 0.06991 0.07003 0.07004 0.07009 Eigenvalues --- 0.07013 0.07022 0.07037 0.07061 0.07076 Eigenvalues --- 0.07091 0.07094 0.07095 0.07095 0.07099 Eigenvalues --- 0.07121 0.07155 0.07163 0.07173 0.07190 Eigenvalues --- 0.07254 0.08035 0.09644 0.11675 0.13257 Eigenvalues --- 0.13689 0.13778 0.14344 0.15530 0.15864 Eigenvalues --- 0.15939 0.15975 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16009 0.16013 0.16018 Eigenvalues --- 0.16030 0.16040 0.16073 0.16124 0.16164 Eigenvalues --- 0.16284 0.16753 0.20761 0.21211 0.21330 Eigenvalues --- 0.21828 0.22642 0.22931 0.23350 0.23462 Eigenvalues --- 0.23470 0.23475 0.23483 0.23484 0.23541 Eigenvalues --- 0.24375 0.24612 0.24900 0.24912 0.24942 Eigenvalues --- 0.24961 0.24970 0.24983 0.24995 0.24998 Eigenvalues --- 0.25000 0.25082 0.25195 0.26025 0.26596 Eigenvalues --- 0.28260 0.28910 0.29196 0.29950 0.30060 Eigenvalues --- 0.30071 0.30124 0.30203 0.30238 0.30252 Eigenvalues --- 0.30429 0.30496 0.30550 0.31188 0.33127 Eigenvalues --- 0.33161 0.33175 0.33179 0.33185 0.33259 Eigenvalues --- 0.33273 0.33282 0.33310 0.33349 0.33375 Eigenvalues --- 0.33389 0.33392 0.33395 0.33411 0.33416 Eigenvalues --- 0.33423 0.33426 0.33429 0.33430 0.33432 Eigenvalues --- 0.33439 0.33450 0.33460 0.33466 0.33478 Eigenvalues --- 0.33495 0.33501 0.33505 0.33510 0.33556 Eigenvalues --- 0.33653 0.33922 0.34021 0.34038 0.34390 Eigenvalues --- 0.34480 0.34483 0.34488 0.34530 0.34552 Eigenvalues --- 0.34567 0.34579 0.34893 0.35977 0.37565 Eigenvalues --- 0.37751 0.38754 0.39200 0.39486 0.39858 Eigenvalues --- 0.40253 0.41880 0.42099 0.42429 0.42678 Eigenvalues --- 0.43705 0.43745 0.44154 0.44380 0.44750 Eigenvalues --- 0.44886 0.44911 0.45065 0.45166 0.45392 Eigenvalues --- 0.45745 0.46809 0.47701 0.53232 0.58401 Eigenvalues --- 0.65380 0.70685 0.81918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.33878471D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -7.19D-05 SmlDif= 1.00D-05 RMS Error= 0.1977040722D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.35113 0.16422 -0.21344 -0.07331 -0.22860 Iteration 1 RMS(Cart)= 0.00888302 RMS(Int)= 0.00008606 Iteration 2 RMS(Cart)= 0.00008984 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000038 ITry= 1 IFail=0 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50497 0.00003 -0.00010 0.00006 -0.00004 3.50494 R2 3.54472 0.00007 -0.00005 0.00038 0.00033 3.54505 R3 4.41590 0.00003 -0.00004 0.00025 0.00021 4.41611 R4 3.50498 -0.00001 -0.00009 -0.00003 -0.00012 3.50486 R5 3.54487 -0.00003 -0.00004 -0.00002 -0.00005 3.54482 R6 4.41590 0.00006 -0.00008 0.00037 0.00028 4.41618 R7 2.68475 0.00005 -0.00053 -0.00031 -0.00084 2.68391 R8 2.68102 0.00001 -0.00007 0.00038 0.00031 2.68133 R9 2.64692 0.00003 -0.00006 0.00017 0.00012 2.64704 R10 2.86138 0.00001 0.00010 0.00020 0.00030 2.86168 R11 2.06165 0.00002 -0.00019 0.00001 -0.00018 2.06147 R12 2.64026 0.00002 -0.00028 -0.00022 -0.00050 2.63976 R13 2.64161 0.00007 -0.00017 0.00029 0.00011 2.64173 R14 2.85687 -0.00001 0.00019 0.00007 0.00026 2.85712 R15 2.06166 0.00002 -0.00017 0.00001 -0.00015 2.06151 R16 2.64592 -0.00000 -0.00021 -0.00025 -0.00047 2.64546 R17 2.86285 0.00003 -0.00004 0.00015 0.00011 2.86296 R18 2.07561 0.00002 -0.00019 -0.00006 -0.00025 2.07536 R19 2.07291 0.00002 -0.00025 -0.00008 -0.00033 2.07257 R20 2.07658 0.00002 -0.00018 -0.00006 -0.00024 2.07634 R21 2.07317 0.00000 -0.00006 0.00012 0.00006 2.07324 R22 2.07344 0.00002 -0.00025 -0.00012 -0.00037 2.07307 R23 2.07778 0.00003 -0.00023 -0.00005 -0.00027 2.07751 R24 2.70574 0.00000 -0.00026 0.00006 -0.00019 2.70554 R25 2.70495 0.00012 -0.00034 0.00004 -0.00030 2.70464 R26 2.63458 -0.00004 -0.00025 -0.00039 -0.00064 2.63394 R27 2.85835 -0.00000 0.00017 0.00021 0.00038 2.85872 R28 2.06051 0.00002 -0.00017 0.00002 -0.00015 2.06036 R29 2.64905 0.00006 -0.00006 0.00028 0.00022 2.64927 R30 2.63155 -0.00000 -0.00033 -0.00023 -0.00056 2.63100 R31 2.85283 -0.00002 0.00017 0.00007 0.00024 2.85307 R32 2.06031 0.00002 -0.00018 -0.00001 -0.00020 2.06011 R33 2.65549 0.00006 0.00008 0.00036 0.00044 2.65593 R34 2.86170 0.00000 0.00016 0.00015 0.00031 2.86200 R35 2.07490 0.00002 -0.00025 -0.00020 -0.00045 2.07445 R36 2.07322 0.00002 -0.00022 -0.00004 -0.00026 2.07296 R37 2.07606 0.00001 -0.00015 -0.00001 -0.00016 2.07590 R38 2.06585 -0.00001 0.00001 0.00004 0.00005 2.06591 R39 2.07695 -0.00000 -0.00026 -0.00019 -0.00045 2.07650 R40 2.07245 0.00002 -0.00027 -0.00010 -0.00037 2.07208 R41 2.68474 0.00005 -0.00054 -0.00033 -0.00087 2.68387 R42 2.68102 -0.00001 -0.00010 0.00032 0.00022 2.68124 R43 2.64694 0.00004 -0.00005 0.00019 0.00013 2.64707 R44 2.86138 0.00001 0.00010 0.00019 0.00029 2.86167 R45 2.06165 0.00002 -0.00019 0.00000 -0.00018 2.06147 R46 2.64024 0.00003 -0.00027 -0.00017 -0.00044 2.63980 R47 2.64163 0.00007 -0.00016 0.00029 0.00013 2.64175 R48 2.85686 -0.00001 0.00019 0.00008 0.00026 2.85713 R49 2.06166 0.00003 -0.00017 0.00001 -0.00015 2.06151 R50 2.64591 -0.00000 -0.00022 -0.00028 -0.00050 2.64541 R51 2.86284 0.00002 -0.00005 0.00009 0.00004 2.86289 R52 2.07563 0.00001 -0.00018 -0.00007 -0.00024 2.07539 R53 2.07291 0.00002 -0.00025 -0.00009 -0.00033 2.07258 R54 2.07655 0.00002 -0.00019 -0.00005 -0.00025 2.07631 R55 2.07322 -0.00002 -0.00007 0.00007 0.00000 2.07322 R56 2.07344 0.00002 -0.00024 -0.00012 -0.00036 2.07308 R57 2.07777 0.00004 -0.00023 -0.00005 -0.00028 2.07748 R58 2.70566 0.00009 -0.00030 0.00021 -0.00010 2.70557 R59 2.70509 -0.00008 -0.00031 -0.00037 -0.00068 2.70441 R60 2.63456 -0.00001 -0.00025 -0.00031 -0.00056 2.63400 R61 2.85832 0.00003 0.00015 0.00028 0.00043 2.85875 R62 2.06051 0.00002 -0.00017 0.00002 -0.00016 2.06035 R63 2.64901 0.00009 -0.00007 0.00036 0.00030 2.64931 R64 2.63155 0.00002 -0.00032 -0.00018 -0.00050 2.63105 R65 2.85283 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-0.78004 0.00000 -0.00055 -0.00028 -0.00083 -0.78087 D120 -1.86064 -0.00000 -0.00033 -0.00068 -0.00101 -1.86165 D121 0.24394 -0.00001 -0.00015 -0.00060 -0.00075 0.24319 D122 2.34626 -0.00000 -0.00024 -0.00056 -0.00081 2.34545 D123 0.02964 -0.00000 0.00016 -0.00044 -0.00028 0.02936 D124 -3.11319 -0.00000 0.00031 0.00008 0.00039 -3.11280 D125 -3.09281 -0.00001 -0.00016 -0.00066 -0.00082 -3.09363 D126 0.04754 -0.00000 -0.00001 -0.00013 -0.00015 0.04739 D127 3.09638 0.00001 -0.00004 0.00071 0.00067 3.09705 D128 -0.03657 0.00001 -0.00001 0.00060 0.00058 -0.03598 D129 -0.04397 0.00000 -0.00019 0.00019 -0.00000 -0.04397 D130 3.10627 0.00000 -0.00016 0.00007 -0.00009 3.10618 D131 1.54298 0.00002 0.00303 0.01070 0.01373 1.55671 D132 -2.65398 0.00001 0.00296 0.01040 0.01335 -2.64063 D133 -0.54210 0.00001 0.00290 0.01042 0.01332 -0.52877 D134 -1.59990 0.00002 0.00318 0.01125 0.01443 -1.58547 D135 0.48632 0.00001 0.00311 0.01094 0.01405 0.50037 D136 2.59821 0.00001 0.00306 0.01096 0.01402 2.61223 D137 -0.01167 0.00000 -0.00020 0.00034 0.00014 -0.01153 D138 3.11337 0.00001 0.00003 0.00110 0.00113 3.11450 D139 3.13852 0.00000 -0.00017 0.00022 0.00005 3.13857 D140 -0.01962 0.00001 0.00006 0.00098 0.00105 -0.01858 D141 0.79931 0.00000 -0.00056 0.00075 0.00019 0.79950 D142 2.90308 -0.00000 -0.00038 0.00114 0.00076 2.90384 D143 -1.29306 -0.00000 -0.00021 0.00100 0.00079 -1.29226 D144 -2.32514 -0.00000 -0.00081 -0.00004 -0.00085 -2.32599 D145 -0.22136 -0.00001 -0.00063 0.00035 -0.00028 -0.22164 D146 1.86568 -0.00001 -0.00045 0.00021 -0.00024 1.86544 D147 3.05642 -0.00001 -0.00061 0.00045 -0.00016 3.05625 D148 -0.10756 -0.00002 -0.00044 -0.00113 -0.00157 -0.10913 D149 -0.04031 -0.00003 0.00038 -0.00116 -0.00078 -0.04109 D150 3.07890 -0.00005 0.00055 -0.00273 -0.00218 3.07671 D151 -3.04612 -0.00001 0.00147 -0.00008 0.00139 -3.04473 D152 0.15994 -0.00001 0.00112 0.00051 0.00163 0.16157 D153 0.04573 0.00003 0.00038 0.00175 0.00213 0.04786 D154 -3.03139 0.00003 0.00003 0.00234 0.00237 -3.02902 D155 3.14069 0.00000 -0.00002 -0.00024 -0.00026 3.14043 D156 0.00011 0.00002 -0.00082 -0.00016 -0.00099 -0.00087 D157 0.02059 0.00002 -0.00017 0.00127 0.00110 0.02169 D158 -3.11999 0.00003 -0.00098 0.00135 0.00038 -3.11961 D159 1.16745 0.00002 -0.00111 -0.00058 -0.00169 1.16576 D160 -3.01639 0.00001 -0.00116 -0.00059 -0.00175 -3.01814 D161 -0.90658 0.00000 -0.00133 -0.00099 -0.00232 -0.90890 D162 -1.99620 0.00000 -0.00094 -0.00214 -0.00308 -1.99928 D163 0.10314 -0.00000 -0.00099 -0.00215 -0.00314 0.10001 D164 2.21296 -0.00001 -0.00116 -0.00254 -0.00371 2.20925 D165 0.03417 0.00001 0.00046 0.00086 0.00132 0.03550 D166 -3.08947 -0.00000 0.00038 -0.00080 -0.00042 -3.08988 D167 -3.10640 0.00002 -0.00035 0.00094 0.00060 -3.10581 D168 0.05315 0.00001 -0.00042 -0.00072 -0.00114 0.05200 D169 3.11475 -0.00001 -0.00028 -0.00069 -0.00096 3.11378 D170 -0.02824 -0.00002 0.00035 -0.00022 0.00012 -0.02812 D171 -0.04493 0.00000 -0.00020 0.00098 0.00078 -0.04416 D172 3.09526 -0.00000 0.00042 0.00144 0.00187 3.09713 D173 -2.82598 -0.00002 -0.00588 -0.02026 -0.02614 -2.85212 D174 -0.70874 -0.00002 -0.00599 -0.02067 -0.02667 -0.73540 D175 1.36726 -0.00003 -0.00608 -0.02110 -0.02718 1.34007 D176 0.33421 -0.00003 -0.00596 -0.02198 -0.02794 0.30627 D177 2.45146 -0.00003 -0.00607 -0.02239 -0.02846 2.42299 D178 -1.75574 -0.00004 -0.00616 -0.02282 -0.02898 -1.78472 D179 -0.01166 -0.00000 -0.00076 -0.00108 -0.00185 -0.01351 D180 3.07019 -0.00002 -0.00045 -0.00166 -0.00211 3.06809 D181 3.12855 -0.00001 -0.00014 -0.00062 -0.00077 3.12778 D182 -0.07279 -0.00002 0.00017 -0.00120 -0.00103 -0.07381 D183 -0.70970 -0.00000 -0.00067 -0.00029 -0.00097 -0.71067 D184 1.36772 -0.00003 -0.00075 -0.00068 -0.00143 1.36630 D185 -2.83029 -0.00001 -0.00053 -0.00036 -0.00090 -2.83119 D186 2.49500 0.00001 -0.00101 0.00030 -0.00071 2.49429 D187 -1.71076 -0.00002 -0.00109 -0.00009 -0.00117 -1.71193 D188 0.37442 -0.00000 -0.00087 0.00023 -0.00064 0.37377 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.052518 0.001800 NO RMS Displacement 0.008884 0.001200 NO Predicted change in Energy=-7.903362D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 22:43:11 2016, MaxMem= 2147483648 cpu: 17.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.73D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731162 0.202736 0.955288 2 15 0 1.730902 -0.201917 0.956631 3 6 0 -3.333741 -0.176631 0.102145 4 6 0 -4.454905 0.665776 0.326852 5 6 0 -5.690342 0.331992 -0.242703 6 1 0 -6.541085 0.991598 -0.066107 7 6 0 -5.870582 -0.823334 -1.006941 8 6 0 -4.773211 -1.675104 -1.163481 9 1 0 -4.897822 -2.605113 -1.719919 10 6 0 -3.515822 -1.383425 -0.621575 11 6 0 -4.379377 1.914006 1.180922 12 1 0 -3.855265 2.732366 0.669351 13 6 0 -2.404546 -2.393841 -0.820040 14 1 0 -1.856880 -2.596968 0.108641 15 6 0 -1.303172 1.980105 0.534559 16 6 0 -0.606602 2.710401 1.550065 17 6 0 -0.157739 4.003245 1.285841 18 1 0 0.369888 4.543527 2.072254 19 6 0 -0.362447 4.627321 0.047278 20 6 0 -1.077138 3.929689 -0.922733 21 1 0 -1.270554 4.405916 -1.884117 22 6 0 -1.562850 2.627238 -0.715329 23 6 0 -0.360573 2.136259 2.927856 24 1 0 0.327779 1.282094 2.887400 25 6 0 -2.405308 2.029761 -1.823036 26 1 0 -2.228188 0.960654 -1.967222 27 6 0 3.333773 0.176347 0.103637 28 6 0 4.454363 -0.667010 0.327514 29 6 0 5.689638 -0.334139 -0.242967 30 1 0 6.540042 -0.994355 -0.067027 31 6 0 5.870199 0.821133 -1.007258 32 6 0 4.773341 1.673710 -1.163136 33 1 0 4.898186 2.603533 -1.719831 34 6 0 3.516134 1.382831 -0.620438 35 6 0 4.378343 -1.915225 1.181551 36 1 0 3.850997 -2.732195 0.671045 37 6 0 2.404870 2.393241 -0.818700 38 1 0 1.857439 2.596227 0.110143 39 6 0 1.302282 -1.978918 0.535545 40 6 0 0.605249 -2.709668 1.550427 41 6 0 0.157059 -4.002620 1.285411 42 1 0 -0.370779 -4.543405 2.071335 43 6 0 0.362897 -4.626250 0.046786 44 6 0 1.077880 -3.927965 -0.922581 45 1 0 1.272479 -4.403919 -1.883863 46 6 0 1.563248 -2.625559 -0.714187 47 6 0 0.358680 -2.136589 2.928577 48 1 0 -0.329989 -1.282675 2.888561 49 6 0 2.407801 -2.027390 -1.819919 50 1 0 2.231998 -0.957789 -1.962414 51 14 0 0.000549 0.001289 -0.600897 52 1 0 3.476265 -2.136909 -1.587920 53 1 0 2.204759 -2.543729 -2.765678 54 1 0 -2.814041 -3.342808 -1.187780 55 1 0 -1.664571 -2.044963 -1.554434 56 1 0 -3.474192 2.137793 -1.592258 57 1 0 -2.201626 2.547922 -2.767669 58 1 0 5.386759 -2.263788 1.435489 59 1 0 3.828880 -1.724924 2.113803 60 1 0 2.814125 3.342271 -1.186560 61 1 0 1.664799 2.044094 -1.552850 62 1 0 -0.076087 -2.899377 3.586210 63 1 0 1.294455 -1.771739 3.373497 64 1 0 -5.387910 2.260296 1.437484 65 1 0 -3.827175 1.724632 2.111761 66 1 0 0.074261 2.898411 3.586168 67 1 0 -1.296605 1.771378 3.372205 68 6 0 -7.205539 -1.141665 -1.641346 69 1 0 -7.280138 -0.696615 -2.645476 70 1 0 -7.344807 -2.224973 -1.750467 71 1 0 -8.034777 -0.742814 -1.042691 72 6 0 7.204916 1.138435 -1.642691 73 1 0 7.278182 0.693800 -2.647106 74 1 0 7.345160 2.221657 -1.751431 75 1 0 8.034290 0.738481 -1.044962 76 6 0 0.197182 6.003110 -0.223749 77 1 0 1.278190 5.947287 -0.422695 78 1 0 -0.281364 6.464045 -1.096426 79 1 0 0.059896 6.664547 0.642052 80 6 0 -0.195390 -6.002485 -0.224821 81 1 0 0.284731 -6.463196 -1.096750 82 1 0 -0.058737 -6.663648 0.641281 83 1 0 -1.276163 -5.947653 -0.425274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1123343 0.0719503 0.0513287 Leave Link 202 at Thu Jun 30 22:43:11 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5234.1359366549 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1907128943 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.9452237606 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 22:43:12 2016, MaxMem= 2147483648 cpu: 4.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1162807264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 22:53:40 2016, MaxMem= 2147483648 cpu: 5004.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 22:53:41 2016, MaxMem= 2147483648 cpu: 5.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000034 0.000942 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57688954089 Leave Link 401 at Thu Jun 30 22:54:03 2016, MaxMem= 2147483648 cpu: 178.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92563870195 DIIS: error= 4.38D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92563870195 IErMin= 1 ErrMin= 4.38D-04 ErrMax= 4.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-04 BMatP= 2.60D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.38D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.20D-05 MaxDP=2.19D-03 OVMax= 4.11D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.20D-05 CP: 1.00D+00 E= -2369.92606200940 Delta-E= -0.000423307454 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92606200940 IErMin= 2 ErrMin= 1.38D-05 ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 2.60D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-02 0.100D+01 Coeff: -0.355D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.25D-04 DE=-4.23D-04 OVMax= 5.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92566941198 Delta-E= 0.000392597419 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92566941198 IErMin= 1 ErrMin= 4.16D-05 ErrMax= 4.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-06 BMatP= 7.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.26D-06 MaxDP=2.25D-04 DE= 3.93D-04 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -2369.92566185635 Delta-E= 0.000007555634 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92566941198 IErMin= 1 ErrMin= 4.16D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 7.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D+00 0.414D+00 Coeff: 0.586D+00 0.414D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=5.92D-04 DE= 7.56D-06 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.28D-06 CP: 1.00D+00 9.79D-01 E= -2369.92567162497 Delta-E= -0.000009768617 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92567162497 IErMin= 1 ErrMin= 4.16D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 7.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.378D-01 0.379D+00 0.583D+00 Coeff: 0.378D-01 0.379D+00 0.583D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=1.88D-04 DE=-9.77D-06 OVMax= 7.05D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.62D-07 CP: 1.00D+00 1.00D+00 6.70D-01 E= -2369.92567749221 Delta-E= -0.000005867241 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92567749221 IErMin= 4 ErrMin= 1.61D-05 ErrMax= 1.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-07 BMatP= 5.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-02 0.239D+00 0.397D+00 0.368D+00 Coeff: -0.389D-02 0.239D+00 0.397D+00 0.368D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.14D-07 MaxDP=6.34D-05 DE=-5.87D-06 OVMax= 1.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.67D-07 CP: 1.00D+00 1.00D+00 6.51D-01 5.02D-01 E= -2369.92567795152 Delta-E= -0.000000459309 Rises=F Damp=F DIIS: error= 4.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92567795152 IErMin= 5 ErrMin= 4.96D-06 ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 4.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-02 0.134D+00 0.228D+00 0.259D+00 0.384D+00 Coeff: -0.537D-02 0.134D+00 0.228D+00 0.259D+00 0.384D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.38D-05 DE=-4.59D-07 OVMax= 5.51D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 1.00D+00 1.00D+00 6.49D-01 5.25D-01 6.41D-01 E= -2369.92567799151 Delta-E= -0.000000039988 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92567799151 IErMin= 6 ErrMin= 1.38D-06 ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-09 BMatP= 3.94D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.559D-01 0.963D-01 0.123D+00 0.277D+00 0.450D+00 Coeff: -0.287D-02 0.559D-01 0.963D-01 0.123D+00 0.277D+00 0.450D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.02D-08 MaxDP=7.94D-06 DE=-4.00D-08 OVMax= 2.50D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.23D-08 CP: 1.00D+00 1.00D+00 6.53D-01 5.24D-01 6.78D-01 CP: 6.37D-01 E= -2369.92567799672 Delta-E= -0.000000005209 Rises=F Damp=F DIIS: error= 6.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92567799672 IErMin= 7 ErrMin= 6.53D-07 ErrMax= 6.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-10 BMatP= 4.98D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02 0.193D-01 0.338D-01 0.479D-01 0.135D+00 0.313D+00 Coeff-Com: 0.452D+00 Coeff: -0.117D-02 0.193D-01 0.338D-01 0.479D-01 0.135D+00 0.313D+00 Coeff: 0.452D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.74D-08 MaxDP=2.63D-06 DE=-5.21D-09 OVMax= 8.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.00D+00 6.53D-01 5.26D-01 6.78D-01 CP: 6.78D-01 6.49D-01 E= -2369.92567799736 Delta-E= -0.000000000645 Rises=F Damp=F DIIS: error= 2.54D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92567799736 IErMin= 8 ErrMin= 2.54D-07 ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 7.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.608D-02 0.107D-01 0.170D-01 0.575D-01 0.159D+00 Coeff-Com: 0.320D+00 0.430D+00 Coeff: -0.438D-03 0.608D-02 0.107D-01 0.170D-01 0.575D-01 0.159D+00 Coeff: 0.320D+00 0.430D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=1.41D-06 DE=-6.45D-10 OVMax= 3.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.57D-09 CP: 1.00D+00 1.00D+00 6.53D-01 5.25D-01 6.80D-01 CP: 6.85D-01 6.85D-01 6.07D-01 E= -2369.92567799750 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 7.83D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92567799750 IErMin= 9 ErrMin= 7.83D-08 ErrMax= 7.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.172D-02 0.305D-02 0.557D-02 0.227D-01 0.714D-01 Coeff-Com: 0.165D+00 0.307D+00 0.424D+00 Coeff: -0.156D-03 0.172D-02 0.305D-02 0.557D-02 0.227D-01 0.714D-01 Coeff: 0.165D+00 0.307D+00 0.424D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.74D-09 MaxDP=6.31D-07 DE=-1.42D-10 OVMax= 1.34D-06 SCF Done: E(RB97D) = -2369.92567800 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0032 KE= 2.362379701078D+03 PE=-1.602749837576D+04 EE= 6.061247772927D+03 Leave Link 502 at Thu Jun 30 23:00:04 2016, MaxMem= 2147483648 cpu: 2842.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:00:07 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:00:07 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:01:17 2016, MaxMem= 2147483648 cpu: 555.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 7.40567664D-04 4.69598358D-04-4.31882195D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000030397 -0.000079458 -0.000081057 2 15 0.000047868 0.000097405 -0.000019539 3 6 -0.000189361 0.000150365 0.000004114 4 6 0.000160665 -0.000201747 0.000058793 5 6 0.000051650 -0.000087150 0.000018964 6 1 0.000080604 -0.000020412 0.000022371 7 6 0.000119670 0.000065166 -0.000062267 8 6 -0.000018643 0.000039192 -0.000063972 9 1 -0.000022490 0.000072334 -0.000041826 10 6 -0.000142701 -0.000120086 0.000038246 11 6 0.000003064 0.000184131 -0.000052216 12 1 -0.000058244 -0.000076501 -0.000071578 13 6 0.000018759 -0.000107019 0.000124351 14 1 0.000023617 0.000024765 -0.000003187 15 6 0.000107849 0.000105380 -0.000164781 16 6 -0.000050422 0.000172501 0.000279254 17 6 -0.000145080 -0.000035835 0.000006811 18 1 -0.000028705 -0.000038614 0.000065045 19 6 0.000046575 -0.000145443 0.000012453 20 6 0.000118938 0.000073237 -0.000015440 21 1 0.000011286 -0.000012360 -0.000087686 22 6 -0.000015113 -0.000025029 -0.000146430 23 6 0.000135862 -0.000150330 -0.000073626 24 1 -0.000073777 0.000044952 -0.000030048 25 6 -0.000164412 -0.000000928 0.000192341 26 1 0.000008067 0.000023389 -0.000012880 27 6 0.000171481 -0.000177293 0.000045096 28 6 -0.000177137 0.000137586 0.000120478 29 6 -0.000040367 0.000071332 0.000029916 30 1 -0.000079381 0.000025111 0.000018366 31 6 -0.000119521 -0.000056123 -0.000069503 32 6 0.000020005 -0.000036213 -0.000068982 33 1 0.000023925 -0.000073257 -0.000041142 34 6 0.000141255 0.000125005 0.000055655 35 6 0.000011942 -0.000173612 -0.000089695 36 1 -0.000008845 0.000064755 -0.000036249 37 6 -0.000053035 0.000046005 0.000138216 38 1 -0.000005526 -0.000046395 -0.000004774 39 6 -0.000111961 -0.000107670 -0.000082477 40 6 0.000016743 -0.000139115 0.000263032 41 6 0.000140863 0.000017248 -0.000003784 42 1 0.000022007 0.000044704 0.000064286 43 6 -0.000035989 0.000128222 -0.000005086 44 6 -0.000159029 -0.000058814 -0.000016914 45 1 -0.000007969 0.000007114 -0.000092478 46 6 -0.000015217 0.000004666 -0.000163468 47 6 -0.000110257 0.000129915 -0.000099074 48 1 0.000082043 -0.000066569 -0.000038946 49 6 0.000263276 0.000063150 0.000097459 50 1 -0.000044796 0.000048521 -0.000067306 51 14 0.000026129 0.000084571 0.000047401 52 1 -0.000118017 -0.000017701 0.000013862 53 1 -0.000012304 0.000073864 -0.000123852 54 1 0.000024306 0.000137651 -0.000016880 55 1 -0.000059071 -0.000078648 -0.000091979 56 1 0.000143947 0.000049259 0.000043314 57 1 0.000016344 -0.000052062 -0.000118690 58 1 -0.000121118 0.000012184 0.000028340 59 1 0.000037347 0.000012782 0.000097693 60 1 -0.000030356 -0.000132915 -0.000020613 61 1 0.000064862 0.000039841 -0.000116177 62 1 -0.000011246 0.000105435 0.000055495 63 1 -0.000028812 -0.000069520 0.000039007 64 1 0.000127166 -0.000010660 0.000029044 65 1 -0.000021255 -0.000024111 0.000087845 66 1 0.000008397 -0.000111387 0.000060211 67 1 0.000026453 0.000061666 0.000051848 68 6 -0.000156109 -0.000071823 0.000105587 69 1 0.000019965 -0.000014008 -0.000104732 70 1 -0.000009567 0.000104141 -0.000013027 71 1 0.000079017 -0.000018516 0.000039363 72 6 0.000152587 0.000070398 0.000109005 73 1 -0.000017659 0.000014711 -0.000102987 74 1 0.000009400 -0.000104578 -0.000011937 75 1 -0.000078751 0.000018191 0.000038452 76 6 0.000013206 0.000220782 0.000013733 77 1 -0.000093500 -0.000065312 0.000009912 78 1 0.000034724 -0.000023861 -0.000083941 79 1 0.000043641 -0.000056787 0.000074094 80 6 -0.000010622 -0.000224024 0.000012233 81 1 -0.000034237 0.000023018 -0.000085466 82 1 -0.000045425 0.000059514 0.000074396 83 1 0.000100916 0.000057727 0.000010606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279254 RMS 0.000088160 Leave Link 716 at Thu Jun 30 23:01:17 2016, MaxMem= 2147483648 cpu: 1.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634414 RMS 0.000085274 Search for a local minimum. Step number 22 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .85274D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 4 3 6 5 7 9 8 11 10 13 14 12 16 17 18 19 20 21 22 DE= -2.97D-06 DEPred=-7.90D-06 R= 3.76D-01 Trust test= 3.76D-01 RLast= 1.09D-01 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 Eigenvalues --- 0.00042 0.00313 0.00441 0.00453 0.00457 Eigenvalues --- 0.00460 0.00473 0.00475 0.00484 0.00489 Eigenvalues --- 0.00491 0.00521 0.01088 0.01129 0.01159 Eigenvalues --- 0.01240 0.01242 0.01253 0.01280 0.01299 Eigenvalues --- 0.01319 0.01352 0.01397 0.01412 0.01434 Eigenvalues --- 0.01440 0.01520 0.01652 0.01752 0.01808 Eigenvalues --- 0.01850 0.01894 0.01924 0.01989 0.02000 Eigenvalues --- 0.02029 0.02031 0.02036 0.02037 0.02040 Eigenvalues --- 0.02040 0.02054 0.02055 0.02059 0.02075 Eigenvalues --- 0.02083 0.02115 0.02403 0.03037 0.03467 Eigenvalues --- 0.05442 0.06040 0.06793 0.06865 0.06903 Eigenvalues --- 0.06982 0.06998 0.07005 0.07008 0.07012 Eigenvalues --- 0.07018 0.07026 0.07055 0.07061 0.07079 Eigenvalues --- 0.07092 0.07092 0.07097 0.07097 0.07108 Eigenvalues --- 0.07126 0.07156 0.07163 0.07175 0.07200 Eigenvalues --- 0.07276 0.07980 0.09719 0.11537 0.13082 Eigenvalues --- 0.13702 0.13875 0.14316 0.15657 0.15915 Eigenvalues --- 0.15960 0.15983 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16008 0.16010 0.16012 0.16028 Eigenvalues --- 0.16035 0.16055 0.16093 0.16141 0.16297 Eigenvalues --- 0.16446 0.16699 0.20437 0.21233 0.21351 Eigenvalues --- 0.21580 0.22591 0.22934 0.23444 0.23461 Eigenvalues --- 0.23469 0.23478 0.23482 0.23488 0.23547 Eigenvalues --- 0.24583 0.24716 0.24901 0.24913 0.24945 Eigenvalues --- 0.24957 0.24972 0.24983 0.24996 0.25000 Eigenvalues --- 0.25005 0.25186 0.25459 0.25950 0.26572 Eigenvalues --- 0.28472 0.29075 0.29400 0.30030 0.30057 Eigenvalues --- 0.30085 0.30176 0.30238 0.30250 0.30356 Eigenvalues --- 0.30432 0.30500 0.31112 0.31750 0.33151 Eigenvalues --- 0.33174 0.33179 0.33183 0.33239 0.33274 Eigenvalues --- 0.33283 0.33285 0.33317 0.33375 0.33389 Eigenvalues --- 0.33393 0.33398 0.33403 0.33406 0.33416 Eigenvalues --- 0.33424 0.33427 0.33429 0.33431 0.33432 Eigenvalues --- 0.33441 0.33453 0.33463 0.33468 0.33479 Eigenvalues --- 0.33495 0.33500 0.33505 0.33520 0.33587 Eigenvalues --- 0.33902 0.33979 0.34114 0.34286 0.34432 Eigenvalues --- 0.34480 0.34484 0.34488 0.34532 0.34553 Eigenvalues --- 0.34568 0.34580 0.35022 0.36043 0.37702 Eigenvalues --- 0.37727 0.39050 0.39209 0.39493 0.39898 Eigenvalues --- 0.40192 0.42033 0.42101 0.42583 0.42735 Eigenvalues --- 0.43732 0.43764 0.44202 0.44532 0.44750 Eigenvalues --- 0.44893 0.45032 0.45066 0.45167 0.45459 Eigenvalues --- 0.45789 0.47449 0.48247 0.57074 0.57878 Eigenvalues --- 0.68289 0.72003 0.80487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.25065350D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.34D-05 SmlDif= 1.00D-05 RMS Error= 0.1748479157D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.88812 0.55638 -0.56442 0.10976 0.01016 Iteration 1 RMS(Cart)= 0.00962114 RMS(Int)= 0.00009481 Iteration 2 RMS(Cart)= 0.00009861 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000017 ITry= 1 IFail=0 DXMaxC= 6.38D-02 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50494 -0.00001 -0.00010 -0.00026 -0.00036 3.50457 R2 3.54505 -0.00003 -0.00004 -0.00022 -0.00026 3.54479 R3 4.41611 0.00008 -0.00009 0.00026 0.00017 4.41628 R4 3.50486 0.00009 -0.00004 -0.00006 -0.00010 3.50476 R5 3.54482 0.00013 0.00008 -0.00013 -0.00005 3.54476 R6 4.41618 0.00008 -0.00010 0.00017 0.00007 4.41625 R7 2.68391 0.00032 0.00000 -0.00013 -0.00013 2.68378 R8 2.68133 -0.00008 0.00005 0.00024 0.00029 2.68162 R9 2.64704 0.00008 0.00002 0.00035 0.00037 2.64741 R10 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2.06045 R29 2.64927 0.00012 0.00001 0.00041 0.00042 2.64969 R30 2.63100 0.00014 0.00002 -0.00012 -0.00010 2.63089 R31 2.85307 -0.00007 -0.00001 0.00006 0.00005 2.85312 R32 2.06011 0.00008 0.00001 0.00005 0.00006 2.06017 R33 2.65593 -0.00002 -0.00001 0.00037 0.00036 2.65629 R34 2.86200 -0.00007 -0.00005 0.00012 0.00007 2.86207 R35 2.07445 0.00009 -0.00000 -0.00001 -0.00001 2.07444 R36 2.07296 0.00012 0.00001 0.00009 0.00011 2.07307 R37 2.07590 0.00007 0.00002 0.00012 0.00015 2.07604 R38 2.06591 0.00002 -0.00003 0.00012 0.00009 2.06600 R39 2.07650 0.00016 0.00006 0.00007 0.00013 2.07663 R40 2.07208 0.00013 0.00002 0.00006 0.00009 2.07217 R41 2.68387 0.00037 0.00000 -0.00008 -0.00008 2.68379 R42 2.68124 0.00006 0.00008 0.00041 0.00050 2.68174 R43 2.64707 0.00006 0.00002 0.00033 0.00034 2.64741 R44 2.86167 -0.00004 -0.00003 0.00016 0.00013 2.86181 R45 2.06147 0.00009 0.00001 0.00005 0.00007 2.06154 R46 2.63980 0.00010 -0.00001 -0.00015 -0.00016 2.63964 R47 2.64175 0.00010 0.00004 0.00030 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-0.00121 -0.00170 0.15961 D69 0.04740 0.00002 -0.00001 0.00004 0.00003 0.04743 D70 -3.03035 0.00005 0.00000 0.00059 0.00059 -3.02976 D71 3.14063 0.00001 -0.00008 0.00050 0.00042 3.14105 D72 -0.00088 0.00005 0.00022 0.00013 0.00035 -0.00053 D73 0.02122 0.00002 0.00033 0.00016 0.00049 0.02171 D74 -3.12029 0.00006 0.00063 -0.00021 0.00042 -3.11986 D75 1.16523 0.00003 -0.00042 -0.00103 -0.00146 1.16378 D76 -3.01859 0.00001 -0.00038 -0.00089 -0.00127 -3.01986 D77 -0.90931 0.00002 -0.00042 -0.00107 -0.00149 -0.91080 D78 -1.99911 0.00001 -0.00085 -0.00068 -0.00152 -2.00064 D79 0.10026 -0.00000 -0.00080 -0.00054 -0.00134 0.09891 D80 2.20953 0.00001 -0.00084 -0.00072 -0.00156 2.20797 D81 0.03566 -0.00002 -0.00014 -0.00023 -0.00037 0.03529 D82 -3.08929 -0.00002 -0.00044 -0.00078 -0.00121 -3.09051 D83 -3.10584 0.00002 0.00016 -0.00061 -0.00044 -3.10628 D84 0.05239 0.00001 -0.00014 -0.00115 -0.00129 0.05111 D85 3.11414 -0.00000 0.00005 0.00037 0.00042 3.11456 D86 -0.02862 -0.00001 -0.00002 0.00025 0.00022 -0.02839 D87 -0.04422 0.00000 0.00035 0.00091 0.00126 -0.04297 D88 3.09620 -0.00001 0.00028 0.00078 0.00106 3.09726 D89 1.33909 -0.00003 -0.00132 -0.02723 -0.02854 1.31054 D90 -2.85316 -0.00001 -0.00124 -0.02623 -0.02748 -2.88064 D91 -0.73634 -0.00002 -0.00130 -0.02670 -0.02800 -0.76434 D92 -1.78526 -0.00003 -0.00163 -0.02779 -0.02941 -1.81468 D93 0.30567 -0.00002 -0.00155 -0.02679 -0.02835 0.27732 D94 2.42249 -0.00002 -0.00161 -0.02726 -0.02887 2.39362 D95 -0.01286 0.00001 0.00010 -0.00015 -0.00006 -0.01292 D96 3.06957 -0.00003 0.00008 -0.00067 -0.00059 3.06899 D97 3.12757 -0.00000 0.00002 -0.00028 -0.00025 3.12732 D98 -0.07318 -0.00004 0.00001 -0.00079 -0.00078 -0.07396 D99 -0.71178 -0.00001 0.00046 -0.00052 -0.00006 -0.71184 D100 1.36543 -0.00003 0.00044 -0.00069 -0.00025 1.36518 D101 -2.83224 -0.00003 0.00040 -0.00050 -0.00010 -2.83235 D102 2.49232 0.00002 0.00047 0.00002 0.00049 2.49281 D103 -1.71366 0.00000 0.00045 -0.00015 0.00031 -1.71335 D104 0.37186 0.00000 0.00042 0.00004 0.00045 0.37231 D105 -3.06716 -0.00001 0.00043 0.00083 0.00127 -3.06590 D106 0.05895 -0.00002 0.00056 0.00012 0.00068 0.05964 D107 -0.07191 -0.00003 0.00004 0.00011 0.00015 -0.07176 D108 3.05421 -0.00004 0.00016 -0.00060 -0.00044 3.05377 D109 3.05778 0.00002 -0.00057 -0.00096 -0.00153 3.05624 D110 -0.06750 0.00004 -0.00064 -0.00013 -0.00076 -0.06826 D111 0.06564 0.00002 -0.00018 -0.00020 -0.00039 0.06525 D112 -3.05964 0.00004 -0.00025 0.00063 0.00038 -3.05926 D113 -3.13560 -0.00000 0.00009 -0.00011 -0.00002 -3.13562 D114 0.02447 0.00001 0.00014 0.00006 0.00020 0.02467 D115 0.02076 0.00001 -0.00003 0.00056 0.00053 0.02129 D116 -3.10235 0.00002 0.00002 0.00073 0.00075 -3.10160 D117 1.29522 0.00002 0.00028 0.00107 0.00135 1.29657 D118 -2.88313 -0.00000 0.00026 0.00104 0.00129 -2.88184 D119 -0.78087 0.00000 0.00027 0.00103 0.00130 -0.77957 D120 -1.86165 0.00001 0.00040 0.00038 0.00078 -1.86087 D121 0.24319 -0.00001 0.00038 0.00034 0.00072 0.24390 D122 2.34545 -0.00001 0.00040 0.00033 0.00072 2.34617 D123 0.02936 0.00000 -0.00016 -0.00013 -0.00029 0.02907 D124 -3.11280 -0.00001 -0.00008 -0.00054 -0.00062 -3.11342 D125 -3.09363 0.00001 -0.00011 0.00004 -0.00007 -3.09370 D126 0.04739 0.00000 -0.00003 -0.00037 -0.00040 0.04699 D127 3.09705 -0.00002 0.00017 -0.00026 -0.00009 3.09696 D128 -0.03598 -0.00000 0.00001 0.00003 0.00004 -0.03594 D129 -0.04397 -0.00000 0.00009 0.00015 0.00024 -0.04373 D130 3.10618 0.00001 -0.00007 0.00044 0.00037 3.10655 D131 1.55671 0.00002 0.00061 0.01403 0.01464 1.57135 D132 -2.64063 0.00002 0.00059 0.01367 0.01426 -2.62636 D133 -0.52877 0.00002 0.00060 0.01369 0.01428 -0.51449 D134 -1.58547 0.00001 0.00069 0.01361 0.01430 -1.57117 D135 0.50037 0.00000 0.00067 0.01325 0.01392 0.51429 D136 2.61223 0.00001 0.00068 0.01326 0.01394 2.62617 D137 -0.01153 -0.00001 0.00016 0.00013 0.00030 -0.01124 D138 3.11450 -0.00003 0.00022 -0.00066 -0.00044 3.11407 D139 3.13857 -0.00000 0.00000 0.00043 0.00043 3.13900 D140 -0.01858 -0.00001 0.00006 -0.00037 -0.00031 -0.01888 D141 0.79950 0.00002 0.00135 0.00350 0.00485 0.80434 D142 2.90384 -0.00002 0.00147 0.00339 0.00486 2.90870 D143 -1.29226 -0.00004 0.00144 0.00352 0.00496 -1.28730 D144 -2.32599 0.00003 0.00129 0.00432 0.00561 -2.32038 D145 -0.22164 -0.00001 0.00141 0.00421 0.00562 -0.21603 D146 1.86544 -0.00002 0.00138 0.00434 0.00572 1.87116 D147 3.05625 0.00001 0.00043 0.00017 0.00060 3.05685 D148 -0.10913 0.00000 0.00034 0.00111 0.00144 -0.10769 D149 -0.04109 -0.00000 0.00051 -0.00001 0.00050 -0.04059 D150 3.07671 -0.00001 0.00042 0.00092 0.00134 3.07805 D151 -3.04473 -0.00002 -0.00047 -0.00047 -0.00094 -3.04567 D152 0.16157 -0.00003 -0.00050 -0.00060 -0.00110 0.16047 D153 0.04786 -0.00003 -0.00057 -0.00027 -0.00084 0.04702 D154 -3.02902 -0.00004 -0.00060 -0.00040 -0.00100 -3.03003 D155 3.14043 0.00001 -0.00015 0.00066 0.00051 3.14094 D156 -0.00087 0.00003 -0.00005 0.00030 0.00026 -0.00061 D157 0.02169 0.00001 -0.00006 -0.00022 -0.00029 0.02141 D158 -3.11961 0.00004 0.00004 -0.00058 -0.00054 -3.12015 D159 1.16576 0.00001 -0.00057 -0.00156 -0.00213 1.16363 D160 -3.01814 0.00001 -0.00052 -0.00136 -0.00189 -3.02003 D161 -0.90890 0.00002 -0.00052 -0.00153 -0.00205 -0.91095 D162 -1.99928 0.00000 -0.00066 -0.00064 -0.00130 -2.00058 D163 0.10001 0.00000 -0.00061 -0.00045 -0.00106 0.09894 D164 2.20925 0.00002 -0.00061 -0.00062 -0.00122 2.20803 D165 0.03550 -0.00002 -0.00035 -0.00029 -0.00064 0.03485 D166 -3.08988 -0.00001 -0.00037 -0.00094 -0.00131 -3.09120 D167 -3.10581 0.00000 -0.00025 -0.00065 -0.00090 -3.10670 D168 0.05200 0.00002 -0.00027 -0.00130 -0.00157 0.05043 D169 3.11378 0.00003 0.00031 0.00075 0.00106 3.11484 D170 -0.02812 -0.00001 0.00029 -0.00001 0.00027 -0.02785 D171 -0.04416 0.00002 0.00033 0.00140 0.00173 -0.04243 D172 3.09713 -0.00003 0.00030 0.00063 0.00094 3.09806 D173 -2.85212 -0.00002 -0.00136 -0.02606 -0.02742 -2.87954 D174 -0.73540 -0.00003 -0.00142 -0.02658 -0.02800 -0.76340 D175 1.34007 -0.00003 -0.00144 -0.02707 -0.02851 1.31156 D176 0.30627 -0.00001 -0.00138 -0.02673 -0.02811 0.27816 D177 2.42299 -0.00001 -0.00144 -0.02725 -0.02869 2.39430 D178 -1.78472 -0.00002 -0.00146 -0.02775 -0.02921 -1.81392 D179 -0.01351 0.00004 0.00018 0.00029 0.00047 -0.01304 D180 3.06809 0.00006 0.00023 0.00042 0.00065 3.06874 D181 3.12778 -0.00001 0.00015 -0.00047 -0.00032 3.12746 D182 -0.07381 0.00002 0.00020 -0.00034 -0.00013 -0.07395 D183 -0.71067 -0.00002 0.00081 -0.00069 0.00013 -0.71054 D184 1.36630 0.00002 0.00091 -0.00071 0.00020 1.36650 D185 -2.83119 -0.00002 0.00080 -0.00072 0.00008 -2.83110 D186 2.49429 -0.00003 0.00077 -0.00081 -0.00004 2.49425 D187 -1.71193 0.00001 0.00087 -0.00084 0.00003 -1.71190 D188 0.37377 -0.00003 0.00076 -0.00085 -0.00009 0.37369 Item Value Threshold Converged? Maximum Force 0.000634 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.063827 0.001800 NO RMS Displacement 0.009623 0.001200 NO Predicted change in Energy=-6.384319D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:01:19 2016, MaxMem= 2147483648 cpu: 17.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.49D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731055 0.202255 0.956179 2 15 0 1.731041 -0.203236 0.955574 3 6 0 -3.334523 -0.177722 0.105399 4 6 0 -4.455365 0.664985 0.330160 5 6 0 -5.691580 0.330290 -0.237652 6 1 0 -6.542222 0.990090 -0.061060 7 6 0 -5.872543 -0.826195 -0.999856 8 6 0 -4.775037 -1.678027 -1.156929 9 1 0 -4.900116 -2.608719 -1.712205 10 6 0 -3.517050 -1.385287 -0.617226 11 6 0 -4.379179 1.914541 1.182353 12 1 0 -3.855429 2.732053 0.668904 13 6 0 -2.405160 -2.394853 -0.816187 14 1 0 -1.860434 -2.601449 0.113558 15 6 0 -1.304178 1.978995 0.532288 16 6 0 -0.607829 2.712019 1.546151 17 6 0 -0.162004 4.005363 1.279777 18 1 0 0.365833 4.547561 2.064797 19 6 0 -0.369976 4.627604 0.040584 20 6 0 -1.084341 3.927332 -0.927686 21 1 0 -1.279864 4.401914 -1.889491 22 6 0 -1.566970 2.623900 -0.717972 23 6 0 -0.359206 2.139752 2.924296 24 1 0 0.329577 1.285935 2.884016 25 6 0 -2.410240 2.023249 -1.823391 26 1 0 -2.231331 0.954211 -1.966239 27 6 0 3.334276 0.177961 0.104690 28 6 0 4.455511 -0.664443 0.328660 29 6 0 5.691558 -0.328693 -0.238899 30 1 0 6.542531 -0.988223 -0.062914 31 6 0 5.872027 0.828598 -0.999996 32 6 0 4.774234 1.680226 -1.156076 33 1 0 4.898978 2.611628 -1.710238 34 6 0 3.516413 1.386447 -0.616611 35 6 0 4.380042 -1.914405 1.180313 36 1 0 3.855673 -2.731633 0.667079 37 6 0 2.404345 2.396062 -0.814156 38 1 0 1.858614 2.599966 0.115549 39 6 0 1.304864 -1.980154 0.531795 40 6 0 0.609230 -2.713217 1.546080 41 6 0 0.163247 -4.006590 1.279964 42 1 0 -0.363957 -4.548837 2.065373 43 6 0 0.370287 -4.628782 0.040593 44 6 0 1.083433 -3.928200 -0.928356 45 1 0 1.278027 -4.402590 -1.890451 46 6 0 1.566259 -2.624815 -0.718900 47 6 0 0.361259 -2.140963 2.924347 48 1 0 -0.327591 -1.287193 2.884319 49 6 0 2.408405 -2.024090 -1.825139 50 1 0 2.230480 -0.954741 -1.966807 51 14 0 -0.000290 -0.000664 -0.601002 52 1 0 3.477352 -2.131818 -1.594250 53 1 0 2.205310 -2.540216 -2.771069 54 1 0 -2.813232 -3.342464 -1.189058 55 1 0 -1.662738 -2.042784 -1.546675 56 1 0 -3.478964 2.129557 -1.590755 57 1 0 -2.209186 2.540396 -2.769195 58 1 0 5.388639 -2.261301 1.436037 59 1 0 3.827928 -1.726944 2.111617 60 1 0 2.812371 3.344858 -1.184077 61 1 0 1.662940 2.045558 -1.546408 62 1 0 -0.073696 -2.904266 3.581344 63 1 0 1.296751 -1.776107 3.370048 64 1 0 -5.387557 2.261243 1.439225 65 1 0 -3.826105 1.726724 2.113010 66 1 0 0.076087 2.903056 3.581062 67 1 0 -1.294501 1.774948 3.370448 68 6 0 -7.208200 -1.146282 -1.631941 69 1 0 -7.278628 -0.715388 -2.642582 70 1 0 -7.353138 -2.230350 -1.725972 71 1 0 -8.036199 -0.734510 -1.040356 72 6 0 7.207532 1.149829 -1.631829 73 1 0 7.277902 0.720349 -2.643078 74 1 0 7.352227 2.234057 -1.724397 75 1 0 8.035708 0.737423 -1.040933 76 6 0 0.185463 6.004889 -0.231609 77 1 0 1.271544 5.955900 -0.402650 78 1 0 -0.275277 6.452732 -1.120523 79 1 0 0.021459 6.674365 0.623505 80 6 0 -0.184542 -6.006455 -0.230967 81 1 0 0.276387 -6.454433 -1.119717 82 1 0 -0.019983 -6.675419 0.624434 83 1 0 -1.270664 -5.958335 -0.401923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1123211 0.0719347 0.0512884 Leave Link 202 at Thu Jun 30 23:01:20 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.5145089124 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906377772 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.3238711352 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:01:20 2016, MaxMem= 2147483648 cpu: 5.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.49D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1180781379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 23:11:13 2016, MaxMem= 2147483648 cpu: 4724.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 23:11:14 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000062 -0.000081 -0.000484 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57662404661 Leave Link 401 at Thu Jun 30 23:11:36 2016, MaxMem= 2147483648 cpu: 177.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92560763196 DIIS: error= 4.37D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92560763196 IErMin= 1 ErrMin= 4.37D-04 ErrMax= 4.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-04 BMatP= 2.85D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.37D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=2.17D-03 OVMax= 4.25D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 E= -2369.92606656337 Delta-E= -0.000458931408 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92606656337 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-07 BMatP= 2.85D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-02 0.100D+01 Coeff: -0.375D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.88D-04 DE=-4.59D-04 OVMax= 5.97D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92567809546 Delta-E= 0.000388467904 Rises=F Damp=F DIIS: error= 3.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92567809546 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-06 BMatP= 8.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=2.88D-04 DE= 3.88D-04 OVMax= 1.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.56D-05 CP: 1.00D+00 E= -2369.92566488281 Delta-E= 0.000013212655 Rises=F Damp=F DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2369.92567809546 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 8.21D-06 IDIUse=3 WtCom= 4.80D-01 WtEn= 5.20D-01 Coeff-Com: 0.631D+00 0.369D+00 Coeff-En: 0.724D+00 0.276D+00 Coeff: 0.680D+00 0.320D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.80D-06 MaxDP=3.95D-04 DE= 1.32D-05 OVMax= 1.45D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 1.00D+00 9.79D-01 E= -2369.92568457292 Delta-E= -0.000019690116 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92568457292 IErMin= 1 ErrMin= 3.97D-05 ErrMax= 5.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 8.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D-01 0.240D+00 0.707D+00 Coeff: 0.522D-01 0.240D+00 0.707D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=1.34D-04 DE=-1.97D-05 OVMax= 5.52D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.21D-06 CP: 1.00D+00 9.96D-01 7.96D-01 E= -2369.92568613052 Delta-E= -0.000001557594 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92568613052 IErMin= 4 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-07 BMatP= 2.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-02 0.150D+00 0.512D+00 0.342D+00 Coeff: -0.416D-02 0.150D+00 0.512D+00 0.342D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=9.62D-05 DE=-1.56D-06 OVMax= 2.20D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.52D-07 CP: 1.00D+00 1.00D+00 7.90D-01 4.40D-01 E= -2369.92568699473 Delta-E= -0.000000864214 Rises=F Damp=F DIIS: error= 4.89D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92568699473 IErMin= 5 ErrMin= 4.89D-06 ErrMax= 4.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-08 BMatP= 7.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.553D-02 0.810D-01 0.285D+00 0.216D+00 0.423D+00 Coeff: -0.553D-02 0.810D-01 0.285D+00 0.216D+00 0.423D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.43D-05 DE=-8.64D-07 OVMax= 5.20D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.37D-07 CP: 1.00D+00 1.00D+00 7.92D-01 4.63D-01 7.27D-01 E= -2369.92568701809 Delta-E= -0.000000023364 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92568701809 IErMin= 6 ErrMin= 2.49D-06 ErrMax= 2.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-09 BMatP= 2.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.323D-01 0.116D+00 0.950D-01 0.316D+00 0.443D+00 Coeff: -0.286D-02 0.323D-01 0.116D+00 0.950D-01 0.316D+00 0.443D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=6.38D-06 DE=-2.34D-08 OVMax= 2.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.62D-08 CP: 1.00D+00 1.00D+00 7.93D-01 4.53D-01 7.65D-01 CP: 6.59D-01 E= -2369.92568702422 Delta-E= -0.000000006125 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92568702422 IErMin= 7 ErrMin= 4.78D-07 ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-10 BMatP= 5.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.103D-01 0.381D-01 0.337D-01 0.151D+00 0.297D+00 Coeff-Com: 0.471D+00 Coeff: -0.112D-02 0.103D-01 0.381D-01 0.337D-01 0.151D+00 0.297D+00 Coeff: 0.471D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=4.17D-06 DE=-6.12D-09 OVMax= 8.99D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.94D-08 CP: 1.00D+00 1.00D+00 7.93D-01 4.54D-01 7.69D-01 CP: 6.98D-01 6.01D-01 E= -2369.92568702477 Delta-E= -0.000000000547 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92568702477 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 6.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03 0.311D-02 0.118D-01 0.114D-01 0.632D-01 0.145D+00 Coeff-Com: 0.313D+00 0.453D+00 Coeff: -0.398D-03 0.311D-02 0.118D-01 0.114D-01 0.632D-01 0.145D+00 Coeff: 0.313D+00 0.453D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.51D-06 DE=-5.47D-10 OVMax= 2.99D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.70D-09 CP: 1.00D+00 1.00D+00 7.93D-01 4.55D-01 7.69D-01 CP: 6.88D-01 6.65D-01 6.20D-01 E= -2369.92568702484 Delta-E= -0.000000000073 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92568702484 IErMin= 9 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.789D-03 0.308D-02 0.349D-02 0.234D-01 0.606D-01 Coeff-Com: 0.152D+00 0.324D+00 0.433D+00 Coeff: -0.135D-03 0.789D-03 0.308D-02 0.349D-02 0.234D-01 0.606D-01 Coeff: 0.152D+00 0.324D+00 0.433D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.86D-09 MaxDP=4.76D-07 DE=-7.28D-11 OVMax= 1.11D-06 SCF Done: E(RB97D) = -2369.92568702 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0032 KE= 2.362373733308D+03 PE=-1.602625148849D+04 EE= 6.060628197017D+03 Leave Link 502 at Thu Jun 30 23:17:54 2016, MaxMem= 2147483648 cpu: 2969.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:17:56 2016, MaxMem= 2147483648 cpu: 16.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:17:57 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:19:10 2016, MaxMem= 2147483648 cpu: 585.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.08893859D-03 3.85838235D-06-4.31186584D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000072710 -0.000078689 -0.000025003 2 15 0.000026282 0.000058635 -0.000041176 3 6 -0.000178799 0.000233130 -0.000029647 4 6 0.000223116 -0.000135974 0.000099001 5 6 -0.000013485 -0.000084105 0.000045573 6 1 0.000052268 -0.000006944 0.000013384 7 6 0.000070955 0.000091150 -0.000065126 8 6 0.000021979 0.000017537 -0.000074508 9 1 -0.000014414 0.000047628 -0.000029315 10 6 -0.000105815 -0.000158304 0.000090800 11 6 -0.000010865 0.000174927 -0.000086557 12 1 -0.000024914 -0.000047468 -0.000034989 13 6 0.000030759 -0.000062732 0.000112154 14 1 0.000023236 0.000022633 -0.000023244 15 6 0.000177543 0.000080319 -0.000118436 16 6 -0.000075992 0.000203648 0.000256693 17 6 -0.000102901 -0.000038976 -0.000045182 18 1 -0.000011467 -0.000030966 0.000043700 19 6 0.000009808 -0.000130144 0.000052504 20 6 0.000077472 0.000120691 0.000004285 21 1 0.000005329 -0.000001850 -0.000062166 22 6 0.000021016 -0.000071600 -0.000155806 23 6 0.000161321 -0.000188018 -0.000056047 24 1 -0.000067785 0.000059953 -0.000034056 25 6 -0.000200708 -0.000056385 0.000154444 26 1 0.000020218 -0.000018346 -0.000029081 27 6 0.000186108 -0.000231535 -0.000042953 28 6 -0.000217125 0.000144753 0.000081575 29 6 0.000013757 0.000086940 0.000037265 30 1 -0.000052202 0.000011644 0.000014712 31 6 -0.000077643 -0.000096375 -0.000070084 32 6 -0.000039367 -0.000012565 -0.000070195 33 1 0.000015466 -0.000047248 -0.000029433 34 6 0.000111900 0.000182592 0.000101463 35 6 0.000012676 -0.000162269 -0.000101231 36 1 0.000018810 0.000051810 -0.000039913 37 6 -0.000023790 0.000090367 0.000106053 38 1 -0.000017087 -0.000018373 -0.000032172 39 6 -0.000127631 -0.000083139 -0.000138644 40 6 0.000095238 -0.000169153 0.000248088 41 6 0.000112478 0.000031962 -0.000042447 42 1 0.000005093 0.000033236 0.000045812 43 6 -0.000005366 0.000126608 0.000050312 44 6 -0.000095486 -0.000109710 0.000004134 45 1 -0.000006633 0.000003754 -0.000057829 46 6 -0.000020085 0.000062647 -0.000148515 47 6 -0.000169165 0.000185113 -0.000055931 48 1 0.000072365 -0.000061319 -0.000029541 49 6 0.000195901 0.000027319 0.000177589 50 1 -0.000017392 0.000013071 -0.000026417 51 14 -0.000003945 -0.000058051 0.000003870 52 1 -0.000115189 -0.000032746 0.000021364 53 1 -0.000020078 0.000045565 -0.000091634 54 1 0.000018015 0.000115625 -0.000001544 55 1 -0.000030460 -0.000003736 -0.000093910 56 1 0.000087289 0.000011312 -0.000002065 57 1 0.000015337 -0.000050397 -0.000095206 58 1 -0.000089449 0.000010658 0.000019581 59 1 0.000021925 0.000010825 0.000073851 60 1 -0.000027394 -0.000107576 -0.000004608 61 1 0.000055350 0.000028434 -0.000079429 62 1 -0.000016336 0.000090312 0.000032313 63 1 0.000017949 -0.000045740 0.000040721 64 1 0.000086209 -0.000008684 0.000018757 65 1 -0.000020302 -0.000014461 0.000072255 66 1 0.000015725 -0.000090979 0.000035575 67 1 -0.000013021 0.000046085 0.000038922 68 6 -0.000146538 -0.000072004 0.000092251 69 1 0.000021767 -0.000001806 -0.000080992 70 1 -0.000001663 0.000074055 -0.000010665 71 1 0.000058260 -0.000012475 0.000022292 72 6 0.000146194 0.000072919 0.000094046 73 1 -0.000021387 0.000001480 -0.000080931 74 1 0.000001653 -0.000074477 -0.000010517 75 1 -0.000058104 0.000012984 0.000021590 76 6 0.000013847 0.000214037 0.000026495 77 1 -0.000061531 -0.000059032 -0.000000217 78 1 0.000026563 -0.000027256 -0.000061285 79 1 0.000031087 -0.000048695 0.000046094 80 6 -0.000020679 -0.000213459 0.000025403 81 1 -0.000024945 0.000027011 -0.000062571 82 1 -0.000031680 0.000052615 0.000044745 83 1 0.000073269 0.000047773 0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256693 RMS 0.000085398 Leave Link 716 at Thu Jun 30 23:19:11 2016, MaxMem= 2147483648 cpu: 1.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575554 RMS 0.000066531 Search for a local minimum. Step number 23 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .66531D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 5 7 9 8 11 10 13 14 12 16 17 18 19 20 21 22 23 DE= -9.03D-06 DEPred=-6.38D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.3784D-01 3.3813D-01 Trust test= 1.41D+00 RLast= 1.13D-01 DXMaxT set to 2.38D-01 ITU= 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 Eigenvalues --- 0.00031 0.00310 0.00442 0.00454 0.00460 Eigenvalues --- 0.00460 0.00474 0.00482 0.00484 0.00490 Eigenvalues --- 0.00492 0.00521 0.01086 0.01136 0.01164 Eigenvalues --- 0.01239 0.01245 0.01259 0.01280 0.01300 Eigenvalues --- 0.01320 0.01367 0.01401 0.01416 0.01434 Eigenvalues --- 0.01448 0.01539 0.01664 0.01756 0.01812 Eigenvalues --- 0.01852 0.01890 0.01926 0.01992 0.02006 Eigenvalues --- 0.02029 0.02031 0.02036 0.02037 0.02040 Eigenvalues --- 0.02040 0.02054 0.02055 0.02059 0.02074 Eigenvalues --- 0.02083 0.02107 0.02453 0.03048 0.03544 Eigenvalues --- 0.05471 0.05925 0.06805 0.06865 0.06911 Eigenvalues --- 0.06971 0.07002 0.07006 0.07007 0.07014 Eigenvalues --- 0.07016 0.07027 0.07059 0.07070 0.07089 Eigenvalues --- 0.07092 0.07093 0.07097 0.07103 0.07110 Eigenvalues --- 0.07124 0.07160 0.07168 0.07174 0.07204 Eigenvalues --- 0.07245 0.08097 0.09843 0.11777 0.13311 Eigenvalues --- 0.13706 0.14129 0.14379 0.15727 0.15938 Eigenvalues --- 0.15963 0.15989 0.15997 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16007 0.16008 0.16014 0.16021 0.16033 Eigenvalues --- 0.16037 0.16094 0.16099 0.16143 0.16409 Eigenvalues --- 0.16520 0.16763 0.20461 0.21346 0.21468 Eigenvalues --- 0.21697 0.22605 0.22933 0.23447 0.23461 Eigenvalues --- 0.23470 0.23479 0.23487 0.23489 0.23545 Eigenvalues --- 0.24593 0.24842 0.24903 0.24914 0.24951 Eigenvalues --- 0.24967 0.24978 0.24996 0.25000 0.25008 Eigenvalues --- 0.25172 0.25331 0.25409 0.26023 0.26861 Eigenvalues --- 0.28575 0.29313 0.29595 0.30046 0.30060 Eigenvalues --- 0.30092 0.30180 0.30238 0.30318 0.30366 Eigenvalues --- 0.30450 0.30501 0.31091 0.32530 0.33165 Eigenvalues --- 0.33174 0.33180 0.33183 0.33258 0.33275 Eigenvalues --- 0.33291 0.33303 0.33318 0.33375 0.33389 Eigenvalues --- 0.33394 0.33401 0.33407 0.33416 0.33418 Eigenvalues --- 0.33425 0.33429 0.33430 0.33432 0.33435 Eigenvalues --- 0.33450 0.33453 0.33464 0.33474 0.33482 Eigenvalues --- 0.33496 0.33501 0.33505 0.33524 0.33592 Eigenvalues --- 0.33903 0.34003 0.34166 0.34479 0.34482 Eigenvalues --- 0.34488 0.34506 0.34536 0.34551 0.34569 Eigenvalues --- 0.34579 0.34652 0.35408 0.36121 0.37720 Eigenvalues --- 0.37808 0.39110 0.39293 0.39728 0.39970 Eigenvalues --- 0.41112 0.42073 0.42111 0.42803 0.42927 Eigenvalues --- 0.43732 0.43747 0.44234 0.44585 0.44753 Eigenvalues --- 0.44870 0.45066 0.45166 0.45173 0.45438 Eigenvalues --- 0.45907 0.48290 0.49008 0.56682 0.62920 Eigenvalues --- 0.68920 0.71317 0.81878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.61786279D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.42D-05 SmlDif= 1.00D-05 RMS Error= 0.1322437556D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.25617 -0.06538 -0.31595 0.07761 0.04755 Iteration 1 RMS(Cart)= 0.00671998 RMS(Int)= 0.00007282 Iteration 2 RMS(Cart)= 0.00007535 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 ITry= 1 IFail=0 DXMaxC= 5.21D-02 DCOld= 1.00D+10 DXMaxT= 2.38D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50457 0.00010 -0.00012 0.00018 0.00007 3.50464 R2 3.54479 0.00010 -0.00003 0.00016 0.00013 3.54493 R3 4.41628 0.00008 0.00002 0.00026 0.00028 4.41656 R4 3.50476 0.00005 -0.00007 -0.00003 -0.00010 3.50466 R5 3.54476 0.00004 -0.00006 0.00014 0.00008 3.54485 R6 4.41625 0.00005 0.00002 0.00023 0.00025 4.41650 R7 2.68378 0.00029 -0.00009 0.00014 0.00004 2.68382 R8 2.68162 -0.00002 0.00015 0.00003 0.00018 2.68181 R9 2.64741 0.00000 0.00013 0.00010 0.00023 2.64764 R10 2.86181 -0.00009 0.00006 -0.00010 -0.00004 2.86178 R11 2.06154 0.00005 0.00000 0.00006 0.00006 2.06160 R12 2.63964 0.00009 -0.00010 0.00004 -0.00007 2.63958 R13 2.64211 0.00003 0.00013 0.00010 0.00023 2.64234 R14 2.85715 -0.00007 0.00003 -0.00007 -0.00003 2.85712 R15 2.06159 0.00006 0.00001 0.00008 0.00008 2.06167 R16 2.64528 0.00009 -0.00011 0.00004 -0.00007 2.64521 R17 2.86286 -0.00001 -0.00005 0.00003 -0.00002 2.86284 R18 2.07549 0.00006 0.00002 0.00007 0.00010 2.07559 R19 2.07269 0.00009 0.00001 0.00009 0.00010 2.07279 R20 2.07637 0.00007 -0.00002 0.00012 0.00010 2.07647 R21 2.07340 -0.00003 0.00008 -0.00010 -0.00001 2.07338 R22 2.07313 0.00011 -0.00002 0.00014 0.00012 2.07325 R23 2.07763 0.00008 0.00001 0.00010 0.00011 2.07774 R24 2.70577 0.00024 0.00007 0.00032 0.00038 2.70615 R25 2.70443 0.00017 -0.00005 0.00005 0.00000 2.70443 R26 2.63375 0.00008 -0.00012 -0.00000 -0.00013 2.63362 R27 2.85879 -0.00009 0.00002 -0.00004 -0.00001 2.85878 R28 2.06045 0.00006 0.00001 0.00007 0.00009 2.06054 R29 2.64969 -0.00000 0.00013 0.00014 0.00027 2.64996 R30 2.63089 0.00007 -0.00009 -0.00004 -0.00013 2.63076 R31 2.85312 -0.00008 0.00005 -0.00008 -0.00004 2.85308 R32 2.06017 0.00006 -0.00000 0.00006 0.00006 2.06023 R33 2.65629 -0.00007 0.00015 0.00005 0.00020 2.65648 R34 2.86207 -0.00012 0.00003 -0.00011 -0.00008 2.86199 R35 2.07444 0.00009 -0.00004 0.00011 0.00007 2.07451 R36 2.07307 0.00009 0.00001 0.00012 0.00013 2.07320 R37 2.07604 0.00003 0.00004 0.00003 0.00007 2.07611 R38 2.06600 -0.00002 -0.00000 0.00008 0.00008 2.06608 R39 2.07663 0.00008 0.00002 0.00004 0.00006 2.07669 R40 2.07217 0.00011 0.00000 0.00012 0.00012 2.07229 R41 2.68379 0.00029 -0.00008 0.00007 -0.00002 2.68377 R42 2.68174 -0.00011 0.00019 -0.00016 0.00004 2.68177 R43 2.64741 0.00001 0.00012 0.00010 0.00023 2.64764 R44 2.86181 -0.00008 0.00006 -0.00010 -0.00003 2.86177 R45 2.06154 0.00006 0.00000 0.00006 0.00006 2.06160 R46 2.63964 0.00010 -0.00010 0.00007 -0.00003 2.63961 R47 2.64209 0.00004 0.00011 0.00014 0.00026 2.64235 R48 2.85716 -0.00007 0.00003 -0.00007 -0.00004 2.85712 R49 2.06159 0.00006 0.00001 0.00007 0.00008 2.06167 R50 2.64524 0.00011 -0.00011 0.00006 -0.00005 2.64519 R51 2.86282 -0.00001 -0.00005 0.00009 0.00003 2.86285 R52 2.07546 0.00007 0.00001 0.00011 0.00012 2.07558 R53 2.07268 0.00009 0.00001 0.00010 0.00011 2.07278 R54 2.07638 0.00007 -0.00001 0.00011 0.00010 2.07648 R55 2.07332 -0.00004 0.00005 -0.00005 0.00001 2.07333 R56 2.07314 0.00010 -0.00001 0.00013 0.00012 2.07326 R57 2.07761 0.00010 0.00001 0.00012 0.00014 2.07774 R58 2.70572 0.00024 0.00008 0.00026 0.00034 2.70606 R59 2.70446 0.00008 -0.00008 0.00008 0.00001 2.70446 R60 2.63380 0.00008 -0.00011 -0.00003 -0.00014 2.63366 R61 2.85879 -0.00009 0.00003 -0.00006 -0.00003 2.85877 R62 2.06045 0.00006 0.00001 0.00007 0.00009 2.06054 R63 2.64968 0.00002 0.00013 0.00013 0.00027 2.64995 R64 2.63090 0.00008 -0.00009 -0.00003 -0.00013 2.63077 R65 2.85315 -0.00008 0.00005 -0.00010 -0.00005 2.85310 R66 2.06018 0.00005 0.00000 0.00005 0.00005 2.06024 R67 2.65626 -0.00007 0.00014 0.00008 0.00022 2.65648 R68 2.86207 -0.00011 0.00003 -0.00011 -0.00008 2.86200 R69 2.07443 0.00010 -0.00005 0.00013 0.00008 2.07452 R70 2.07308 0.00009 0.00001 0.00011 0.00012 2.07320 R71 2.07605 0.00003 0.00004 0.00003 0.00007 2.07611 R72 2.06598 -0.00002 -0.00001 0.00006 0.00005 2.06603 R73 2.07660 0.00012 0.00003 0.00007 0.00010 2.07670 R74 2.07218 0.00010 0.00001 0.00012 0.00012 2.07230 R75 2.08044 0.00008 0.00001 0.00010 0.00011 2.08055 R76 2.07444 0.00007 0.00004 0.00012 0.00015 2.07460 R77 2.07449 0.00006 -0.00003 0.00004 0.00001 2.07451 R78 2.08044 0.00008 0.00001 0.00010 0.00011 2.08055 R79 2.07445 0.00007 0.00004 0.00012 0.00016 2.07460 R80 2.07450 0.00006 -0.00002 0.00004 0.00001 2.07451 R81 2.07975 0.00008 -0.00005 0.00003 -0.00002 2.07973 R82 2.07269 0.00007 -0.00004 0.00005 0.00002 2.07271 R83 2.07553 0.00007 0.00010 0.00019 0.00028 2.07581 R84 2.07269 0.00007 -0.00004 0.00005 0.00002 2.07271 R85 2.07552 0.00007 0.00010 0.00019 0.00028 2.07580 R86 2.07973 0.00008 -0.00006 0.00005 -0.00001 2.07972 A1 1.86206 0.00007 -0.00002 0.00005 0.00003 1.86208 A2 1.89322 -0.00009 0.00046 -0.00019 0.00027 1.89349 A3 1.33166 0.00013 -0.00012 0.00024 0.00011 1.33177 A4 1.86236 -0.00010 -0.00012 0.00019 0.00008 1.86244 A5 1.89338 -0.00017 0.00040 -0.00063 -0.00023 1.89316 A6 1.33185 0.00016 -0.00015 0.00045 0.00030 1.33215 A7 2.08081 0.00003 0.00006 -0.00024 -0.00017 2.08064 A8 2.11669 0.00002 -0.00010 0.00025 0.00015 2.11684 A9 2.07604 -0.00005 0.00003 -0.00006 -0.00003 2.07601 A10 2.08347 0.00001 -0.00001 0.00003 0.00002 2.08349 A11 2.13999 0.00007 0.00012 -0.00005 0.00007 2.14006 A12 2.05962 -0.00008 -0.00011 0.00002 -0.00010 2.05953 A13 2.06912 0.00001 0.00001 0.00004 0.00005 2.06917 A14 2.13326 -0.00001 -0.00001 -0.00003 -0.00004 2.13322 A15 2.08065 -0.00000 0.00000 -0.00001 -0.00001 2.08065 A16 2.05334 0.00001 0.00004 -0.00000 0.00004 2.05338 A17 2.11513 0.00001 0.00011 0.00015 0.00026 2.11539 A18 2.11472 -0.00002 -0.00015 -0.00015 -0.00030 2.11442 A19 2.07938 -0.00001 0.00001 0.00003 0.00004 2.07943 A20 2.13496 0.00002 -0.00002 0.00001 -0.00001 2.13495 A21 2.06881 -0.00001 0.00001 -0.00004 -0.00003 2.06878 A22 2.08276 0.00002 -0.00000 0.00003 0.00003 2.08278 A23 2.14070 0.00013 -0.00017 0.00021 0.00003 2.14074 A24 2.05961 -0.00016 0.00017 -0.00024 -0.00007 2.05954 A25 1.95529 -0.00002 -0.00004 -0.00014 -0.00018 1.95511 A26 1.92448 0.00001 -0.00002 0.00007 0.00005 1.92452 A27 1.94004 0.00004 0.00002 0.00005 0.00007 1.94011 A28 1.88875 0.00000 0.00002 0.00004 0.00006 1.88881 A29 1.85789 -0.00001 0.00000 -0.00004 -0.00003 1.85785 A30 1.89488 -0.00002 0.00003 0.00001 0.00003 1.89491 A31 1.95905 0.00001 -0.00008 0.00002 -0.00007 1.95898 A32 1.92544 -0.00003 0.00009 -0.00008 0.00001 1.92545 A33 1.94924 0.00003 -0.00005 0.00018 0.00012 1.94936 A34 1.88603 -0.00002 0.00010 -0.00020 -0.00010 1.88593 A35 1.86300 0.00002 -0.00008 0.00014 0.00006 1.86306 A36 1.87755 -0.00001 0.00003 -0.00006 -0.00003 1.87752 A37 2.02147 -0.00012 0.00007 -0.00010 -0.00003 2.02144 A38 2.19254 0.00018 -0.00005 0.00009 0.00003 2.19258 A39 2.06827 -0.00007 0.00000 -0.00005 -0.00005 2.06822 A40 2.08899 -0.00003 0.00005 -0.00006 -0.00000 2.08899 A41 2.13096 0.00026 -0.00018 0.00030 0.00012 2.13108 A42 2.06301 -0.00023 0.00012 -0.00025 -0.00012 2.06289 A43 2.06998 -0.00002 -0.00001 -0.00005 -0.00006 2.06992 A44 2.13327 0.00002 -0.00004 0.00003 -0.00002 2.13325 A45 2.07994 -0.00001 0.00006 0.00002 0.00007 2.08001 A46 2.05732 0.00001 0.00004 0.00001 0.00005 2.05736 A47 2.10550 -0.00000 -0.00025 -0.00020 -0.00045 2.10505 A48 2.12026 -0.00001 0.00022 0.00020 0.00042 2.12067 A49 2.07905 0.00000 -0.00000 0.00003 0.00003 2.07907 A50 2.13985 0.00003 -0.00001 0.00001 0.00000 2.13985 A51 2.06429 -0.00003 0.00001 -0.00004 -0.00003 2.06426 A52 2.07733 0.00003 -0.00002 0.00003 0.00001 2.07734 A53 2.16658 0.00012 0.00010 0.00005 0.00015 2.16673 A54 2.03759 -0.00015 -0.00009 -0.00006 -0.00015 2.03745 A55 1.94326 -0.00005 0.00010 -0.00013 -0.00003 1.94324 A56 1.92559 -0.00005 0.00002 -0.00009 -0.00007 1.92551 A57 1.93441 0.00008 -0.00014 0.00017 0.00003 1.93445 A58 1.89039 0.00004 -0.00001 0.00012 0.00011 1.89050 A59 1.86587 -0.00002 0.00005 -0.00008 -0.00003 1.86584 A60 1.90258 -0.00000 -0.00003 0.00002 -0.00001 1.90258 A61 1.97365 0.00004 0.00001 0.00002 0.00003 1.97368 A62 1.92689 0.00001 -0.00006 0.00006 0.00000 1.92689 A63 1.91815 -0.00000 -0.00003 0.00003 0.00000 1.91815 A64 1.85605 -0.00001 0.00001 -0.00001 0.00000 1.85606 A65 1.89489 -0.00002 0.00001 -0.00001 -0.00000 1.89489 A66 1.89156 -0.00002 0.00007 -0.00011 -0.00004 1.89152 A67 2.08083 0.00011 0.00004 0.00001 0.00006 2.08089 A68 2.11667 -0.00009 -0.00006 -0.00000 -0.00007 2.11661 A69 2.07596 -0.00002 0.00001 0.00011 0.00011 2.07607 A70 2.08348 -0.00001 -0.00000 -0.00004 -0.00004 2.08344 A71 2.13996 0.00009 0.00012 -0.00008 0.00004 2.13999 A72 2.05964 -0.00008 -0.00012 0.00013 0.00002 2.05966 A73 2.06916 0.00001 0.00001 0.00004 0.00005 2.06921 A74 2.13328 -0.00001 -0.00000 -0.00005 -0.00006 2.13322 A75 2.08059 0.00001 -0.00001 0.00002 0.00001 2.08060 A76 2.05335 0.00000 0.00004 0.00002 0.00006 2.05341 A77 2.11513 0.00001 0.00011 0.00013 0.00024 2.11537 A78 2.11471 -0.00001 -0.00015 -0.00015 -0.00030 2.11441 A79 2.07940 -0.00000 0.00001 0.00005 0.00006 2.07946 A80 2.13493 0.00001 -0.00001 -0.00003 -0.00004 2.13489 A81 2.06882 -0.00001 0.00000 -0.00002 -0.00001 2.06881 A82 2.08281 0.00002 0.00000 -0.00001 -0.00001 2.08280 A83 2.14074 0.00005 -0.00011 -0.00005 -0.00017 2.14058 A84 2.05951 -0.00008 0.00011 0.00007 0.00018 2.05969 A85 1.95536 -0.00002 0.00003 -0.00019 -0.00016 1.95521 A86 1.92446 0.00001 -0.00004 0.00012 0.00008 1.92454 A87 1.94001 0.00003 -0.00001 0.00002 0.00001 1.94002 A88 1.88878 -0.00000 -0.00000 0.00007 0.00006 1.88885 A89 1.85784 -0.00000 0.00001 -0.00004 -0.00003 1.85782 A90 1.89485 -0.00002 0.00001 0.00003 0.00004 1.89489 A91 1.95896 0.00001 -0.00009 0.00004 -0.00005 1.95891 A92 1.92551 -0.00004 0.00008 -0.00007 0.00001 1.92552 A93 1.94917 0.00003 -0.00003 0.00013 0.00010 1.94927 A94 1.88599 -0.00001 0.00007 -0.00014 -0.00007 1.88592 A95 1.86315 0.00000 -0.00005 0.00001 -0.00004 1.86310 A96 1.87753 0.00001 0.00002 0.00004 0.00006 1.87759 A97 2.02121 0.00004 0.00014 -0.00025 -0.00011 2.02110 A98 2.19277 -0.00001 -0.00013 0.00027 0.00014 2.19291 A99 2.06825 -0.00003 0.00001 -0.00004 -0.00004 2.06822 A100 2.08900 -0.00006 0.00002 0.00000 0.00002 2.08902 A101 2.13100 0.00027 -0.00012 0.00013 0.00001 2.13102 A102 2.06296 -0.00021 0.00009 -0.00013 -0.00004 2.06292 A103 2.06995 -0.00001 -0.00002 -0.00002 -0.00004 2.06991 A104 2.13330 0.00002 -0.00003 -0.00001 -0.00004 2.13326 A105 2.07993 -0.00001 0.00005 0.00003 0.00008 2.08001 A106 2.05728 0.00002 0.00004 0.00002 0.00005 2.05733 A107 2.10554 -0.00001 -0.00024 -0.00022 -0.00046 2.10508 A108 2.12026 -0.00002 0.00021 0.00021 0.00042 2.12068 A109 2.07906 0.00001 0.00001 0.00001 0.00002 2.07908 A110 2.13987 0.00000 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0.00005 0.00004 1.93636 A129 1.94069 0.00001 -0.00001 0.00001 -0.00000 1.94069 A130 1.94079 0.00000 -0.00002 -0.00002 -0.00004 1.94075 A131 1.87490 -0.00002 -0.00011 -0.00017 -0.00028 1.87461 A132 1.87511 -0.00002 0.00014 0.00011 0.00025 1.87537 A133 1.89336 -0.00001 0.00002 0.00001 0.00003 1.89339 A134 1.93631 0.00003 -0.00001 0.00005 0.00004 1.93635 A135 1.94069 0.00001 -0.00002 0.00002 0.00000 1.94069 A136 1.94080 0.00000 -0.00002 -0.00002 -0.00004 1.94076 A137 1.87488 -0.00002 -0.00011 -0.00017 -0.00028 1.87460 A138 1.87512 -0.00002 0.00014 0.00011 0.00025 1.87537 A139 1.89336 -0.00001 0.00002 0.00002 0.00003 1.89339 A140 1.92886 0.00005 0.00006 0.00011 0.00016 1.92902 A141 1.94340 0.00001 -0.00001 0.00003 0.00002 1.94342 A142 1.93986 0.00001 -0.00011 -0.00002 -0.00013 1.93973 A143 1.88259 -0.00002 0.00033 0.00028 0.00061 1.88320 A144 1.87076 -0.00003 -0.00015 -0.00021 -0.00035 1.87041 A145 1.89587 -0.00001 -0.00011 -0.00020 -0.00031 1.89556 A146 1.94335 0.00001 -0.00002 0.00004 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0.27816 -0.00001 -0.01173 -0.01279 -0.02452 0.25364 D177 2.39430 -0.00001 -0.01198 -0.01299 -0.02497 2.36933 D178 -1.81392 -0.00001 -0.01219 -0.01321 -0.02540 -1.83932 D179 -0.01304 0.00002 0.00005 -0.00012 -0.00006 -0.01310 D180 3.06874 0.00001 -0.00005 0.00008 0.00003 3.06877 D181 3.12746 -0.00000 -0.00012 -0.00034 -0.00046 3.12701 D182 -0.07395 -0.00001 -0.00022 -0.00014 -0.00036 -0.07431 D183 -0.71054 -0.00001 -0.00016 -0.00056 -0.00072 -0.71127 D184 1.36650 -0.00001 -0.00021 -0.00048 -0.00069 1.36580 D185 -2.83110 -0.00002 -0.00020 -0.00053 -0.00073 -2.83183 D186 2.49425 -0.00001 -0.00006 -0.00076 -0.00082 2.49343 D187 -1.71190 -0.00000 -0.00010 -0.00069 -0.00079 -1.71269 D188 0.37369 -0.00002 -0.00009 -0.00074 -0.00083 0.37286 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.052147 0.001800 NO RMS Displacement 0.006720 0.001200 NO Predicted change in Energy=-3.692353D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:19:13 2016, MaxMem= 2147483648 cpu: 18.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.82D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731367 0.202981 0.955831 2 15 0 1.731819 -0.203258 0.956256 3 6 0 -3.334432 -0.177586 0.104479 4 6 0 -4.455591 0.664759 0.329151 5 6 0 -5.691817 0.329535 -0.238621 6 1 0 -6.542731 0.989062 -0.062125 7 6 0 -5.872365 -0.827141 -1.000570 8 6 0 -4.774469 -1.678678 -1.157591 9 1 0 -4.899233 -2.609595 -1.712649 10 6 0 -3.516590 -1.385388 -0.618032 11 6 0 -4.379938 1.914479 1.181115 12 1 0 -3.855938 2.731850 0.667587 13 6 0 -2.404552 -2.394874 -0.816481 14 1 0 -1.859950 -2.600994 0.113434 15 6 0 -1.305087 1.980038 0.532354 16 6 0 -0.609032 2.713173 1.546625 17 6 0 -0.162296 4.006101 1.280107 18 1 0 0.365263 4.548279 2.065393 19 6 0 -0.369189 4.628105 0.040452 20 6 0 -1.083137 3.927912 -0.928082 21 1 0 -1.277427 4.402142 -1.890345 22 6 0 -1.566758 2.624759 -0.718237 23 6 0 -0.361962 2.141567 2.925315 24 1 0 0.326207 1.287157 2.886083 25 6 0 -2.409403 2.024371 -1.824217 26 1 0 -2.231535 0.955002 -1.966221 27 6 0 3.335016 0.177575 0.105249 28 6 0 4.455912 -0.665462 0.328466 29 6 0 5.691898 -0.330235 -0.239830 30 1 0 6.542654 -0.990303 -0.064613 31 6 0 5.872440 0.827100 -1.000813 32 6 0 4.774813 1.679265 -1.156361 33 1 0 4.899597 2.610637 -1.710649 34 6 0 3.517184 1.385955 -0.616259 35 6 0 4.380075 -1.915996 1.179214 36 1 0 3.854222 -2.732215 0.665757 37 6 0 2.405132 2.395702 -0.813343 38 1 0 1.860278 2.600137 0.116763 39 6 0 1.304947 -1.980029 0.532364 40 6 0 0.609276 -2.712962 1.546973 41 6 0 0.162429 -4.005962 1.280879 42 1 0 -0.364817 -4.547978 2.066486 43 6 0 0.368775 -4.628193 0.041251 44 6 0 1.081854 -3.927933 -0.927883 45 1 0 1.275470 -4.402177 -1.890279 46 6 0 1.565524 -2.624727 -0.718487 47 6 0 0.362526 -2.140940 2.925541 48 1 0 -0.325966 -1.286793 2.886168 49 6 0 2.407439 -2.024538 -1.825138 50 1 0 2.229530 -0.955227 -1.967316 51 14 0 0.000546 0.000782 -0.600391 52 1 0 3.476472 -2.132218 -1.594376 53 1 0 2.204149 -2.541139 -2.770840 54 1 0 -2.812489 -3.342794 -1.188900 55 1 0 -1.662048 -2.043129 -1.547127 56 1 0 -3.478307 2.132039 -1.592887 57 1 0 -2.206690 2.540740 -2.770167 58 1 0 5.388608 -2.264219 1.433626 59 1 0 3.829048 -1.728720 2.111263 60 1 0 2.813050 3.344331 -1.183993 61 1 0 1.662909 2.045040 -1.544800 62 1 0 -0.072306 -2.904309 3.582650 63 1 0 1.298519 -1.776597 3.370695 64 1 0 -5.388504 2.261214 1.437433 65 1 0 -3.827211 1.726991 2.112106 66 1 0 0.073368 2.905056 3.581958 67 1 0 -1.297908 1.777726 3.370974 68 6 0 -7.207819 -1.148297 -1.632499 69 1 0 -7.273351 -0.729370 -2.648548 70 1 0 -7.357735 -2.232779 -1.714088 71 1 0 -8.035398 -0.725550 -1.048098 72 6 0 7.207602 1.148217 -1.633383 73 1 0 7.272124 0.730404 -2.649957 74 1 0 7.358066 2.232708 -1.713869 75 1 0 8.035389 0.724346 -1.050090 76 6 0 0.186200 6.005589 -0.230721 77 1 0 1.276235 5.960501 -0.375617 78 1 0 -0.256064 6.443807 -1.133717 79 1 0 -0.000802 6.681596 0.614672 80 6 0 -0.186278 -6.005947 -0.229285 81 1 0 0.256316 -6.444534 -1.131941 82 1 0 0.000847 -6.681383 0.616530 83 1 0 -1.276300 -5.961428 -0.374423 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1122976 0.0719279 0.0512843 Leave Link 202 at Thu Jun 30 23:19:13 2016, MaxMem= 2147483648 cpu: 0.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1895979202 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906078016 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9989901186 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:19:14 2016, MaxMem= 2147483648 cpu: 5.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.49D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1188751996 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 23:26:28 2016, MaxMem= 2147483648 cpu: 3459.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 23:26:29 2016, MaxMem= 2147483648 cpu: 4.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000051 0.000026 0.000040 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57640796062 Leave Link 401 at Thu Jun 30 23:26:52 2016, MaxMem= 2147483648 cpu: 177.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92576698670 DIIS: error= 3.80D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92576698670 IErMin= 1 ErrMin= 3.80D-04 ErrMax= 3.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.80D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.425 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.01D-03 OVMax= 3.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.97D-05 CP: 1.00D+00 E= -2369.92608150414 Delta-E= -0.000314517438 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608150414 IErMin= 2 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 1.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-02 0.101D+01 Coeff: -0.534D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.08D-04 DE=-3.15D-04 OVMax= 3.08D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92568481128 Delta-E= 0.000396692859 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568481128 IErMin= 1 ErrMin= 3.98D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-06 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.08D-04 DE= 3.97D-04 OVMax= 8.28D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2369.92568919757 Delta-E= -0.000004386295 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92568919757 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 6.31D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D+00 0.731D+00 Coeff: 0.269D+00 0.731D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.44D-06 MaxDP=3.27D-04 DE=-4.39D-06 OVMax= 9.95D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.44D-06 CP: 1.00D+00 1.00D+00 E= -2369.92568465467 Delta-E= 0.000004542901 Rises=F Damp=F DIIS: error= 4.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92568919757 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 4.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-02 0.633D+00 0.362D+00 Coeff: 0.502D-02 0.633D+00 0.362D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.15D-06 MaxDP=1.61D-04 DE= 4.54D-06 OVMax= 6.24D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.07D-07 CP: 1.00D+00 1.01D+00 4.16D-01 E= -2369.92569129877 Delta-E= -0.000006644094 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569129877 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.415D+00 0.252D+00 0.340D+00 Coeff: -0.697D-02 0.415D+00 0.252D+00 0.340D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.13D-07 MaxDP=4.84D-05 DE=-6.64D-06 OVMax= 1.19D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.78D-07 CP: 1.00D+00 1.02D+00 4.11D-01 5.75D-01 E= -2369.92569151820 Delta-E= -0.000000219435 Rises=F Damp=F DIIS: error= 2.80D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569151820 IErMin= 5 ErrMin= 2.80D-06 ErrMax= 2.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 2.05D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-02 0.182D+00 0.113D+00 0.214D+00 0.495D+00 Coeff: -0.455D-02 0.182D+00 0.113D+00 0.214D+00 0.495D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=1.23D-05 DE=-2.19D-07 OVMax= 3.75D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 1.00D+00 1.02D+00 4.07D-01 6.04D-01 7.47D-01 E= -2369.92569152669 Delta-E= -0.000000008493 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569152669 IErMin= 6 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-09 BMatP= 1.14D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.686D-01 0.434D-01 0.104D+00 0.381D+00 0.405D+00 Coeff: -0.211D-02 0.686D-01 0.434D-01 0.104D+00 0.381D+00 0.405D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=4.93D-06 DE=-8.49D-09 OVMax= 1.87D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 4.17D-08 CP: 1.00D+00 1.02D+00 4.09D-01 5.97D-01 7.86D-01 CP: 5.47D-01 E= -2369.92569153079 Delta-E= -0.000000004099 Rises=F Damp=F DIIS: error= 5.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569153079 IErMin= 7 ErrMin= 5.06D-07 ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-10 BMatP= 4.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-03 0.236D-01 0.153D-01 0.440D-01 0.194D+00 0.279D+00 Coeff-Com: 0.445D+00 Coeff: -0.850D-03 0.236D-01 0.153D-01 0.440D-01 0.194D+00 0.279D+00 Coeff: 0.445D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.22D-08 MaxDP=2.33D-06 DE=-4.10D-09 OVMax= 6.15D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.37D-08 CP: 1.00D+00 1.02D+00 4.10D-01 5.99D-01 7.85D-01 CP: 5.97D-01 6.14D-01 E= -2369.92569153120 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92569153120 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 3.88D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.306D-03 0.700D-02 0.476D-02 0.163D-01 0.788D-01 0.131D+00 Coeff-Com: 0.295D+00 0.468D+00 Coeff: -0.306D-03 0.700D-02 0.476D-02 0.163D-01 0.788D-01 0.131D+00 Coeff: 0.295D+00 0.468D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.09D-09 MaxDP=5.34D-07 DE=-4.07D-10 OVMax= 2.21D-06 SCF Done: E(RB97D) = -2369.92569153 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0032 KE= 2.362367944699D+03 PE=-1.602559726476D+04 EE= 6.060304638416D+03 Leave Link 502 at Thu Jun 30 23:32:00 2016, MaxMem= 2147483648 cpu: 2427.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:32:03 2016, MaxMem= 2147483648 cpu: 14.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:32:03 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:33:18 2016, MaxMem= 2147483648 cpu: 597.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.34118875D-04 1.86613253D-04-4.30209070D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000087710 -0.000097312 0.000016420 2 15 0.000092096 0.000058398 0.000003676 3 6 -0.000132269 0.000223771 -0.000024205 4 6 0.000225176 -0.000109197 0.000050451 5 6 -0.000054580 -0.000087246 0.000046750 6 1 0.000029025 0.000002266 0.000007265 7 6 0.000030237 0.000099074 -0.000063220 8 6 0.000054571 -0.000004599 -0.000069859 9 1 -0.000009103 0.000025387 -0.000014506 10 6 -0.000086008 -0.000152082 0.000106931 11 6 -0.000013209 0.000140034 -0.000082763 12 1 -0.000004518 -0.000028021 -0.000009285 13 6 0.000003662 -0.000059999 0.000076888 14 1 0.000017255 0.000012629 -0.000023230 15 6 0.000109641 0.000044658 -0.000102405 16 6 -0.000030812 0.000211006 0.000192087 17 6 -0.000064338 -0.000047475 -0.000075004 18 1 -0.000007698 -0.000017065 0.000019926 19 6 -0.000006886 -0.000111361 0.000083391 20 6 0.000078372 0.000115902 0.000016327 21 1 -0.000000238 -0.000000797 -0.000035084 22 6 -0.000029770 -0.000082366 -0.000125869 23 6 0.000119475 -0.000150770 -0.000050788 24 1 -0.000066758 0.000046009 -0.000030916 25 6 -0.000208317 -0.000006195 0.000123386 26 1 0.000030023 -0.000045900 -0.000024223 27 6 0.000153941 -0.000160086 -0.000078207 28 6 -0.000224497 0.000131506 0.000019090 29 6 0.000050972 0.000078267 0.000047966 30 1 -0.000028378 -0.000000482 0.000010269 31 6 -0.000027912 -0.000095340 -0.000061067 32 6 -0.000057848 -0.000002576 -0.000055064 33 1 0.000010674 -0.000025924 -0.000015508 34 6 0.000098778 0.000164631 0.000086266 35 6 0.000015115 -0.000146724 -0.000078321 36 1 -0.000019473 0.000016651 -0.000006390 37 6 -0.000033749 0.000035730 0.000080417 38 1 -0.000008251 -0.000019951 -0.000024687 39 6 -0.000102117 -0.000029841 -0.000136990 40 6 0.000048589 -0.000189007 0.000193703 41 6 0.000074142 0.000040933 -0.000070495 42 1 0.000001748 0.000017858 0.000022646 43 6 0.000026394 0.000103284 0.000079389 44 6 -0.000077450 -0.000115915 0.000012944 45 1 -0.000001733 0.000003506 -0.000031276 46 6 0.000016214 0.000075669 -0.000101994 47 6 -0.000133388 0.000166037 -0.000038495 48 1 0.000062647 -0.000045064 -0.000027432 49 6 0.000162768 -0.000004290 0.000158222 50 1 -0.000025155 0.000013483 -0.000015205 51 14 0.000033335 0.000024960 -0.000024462 52 1 -0.000088593 -0.000028677 0.000009913 53 1 -0.000020330 0.000020255 -0.000058837 54 1 0.000013888 0.000074597 0.000008208 55 1 -0.000010984 -0.000005157 -0.000059215 56 1 0.000082294 0.000022683 0.000014356 57 1 0.000021102 -0.000029089 -0.000059910 58 1 -0.000053922 0.000006964 0.000013831 59 1 0.000004325 0.000012887 0.000050338 60 1 -0.000019170 -0.000069517 0.000001678 61 1 0.000017013 -0.000008981 -0.000063055 62 1 -0.000014286 0.000052110 0.000012458 63 1 0.000034860 -0.000030162 0.000030610 64 1 0.000052743 -0.000007892 0.000011567 65 1 -0.000002922 -0.000010517 0.000048359 66 1 0.000015290 -0.000047778 0.000013660 67 1 -0.000027103 0.000037385 0.000022718 68 6 -0.000118614 -0.000063898 0.000074456 69 1 0.000017326 0.000006869 -0.000051908 70 1 0.000004632 0.000047332 -0.000008395 71 1 0.000038643 -0.000004895 0.000007644 72 6 0.000116854 0.000062422 0.000075470 73 1 -0.000016680 -0.000006842 -0.000051916 74 1 -0.000004893 -0.000046709 -0.000007852 75 1 -0.000037218 0.000004768 0.000007050 76 6 -0.000003899 0.000174958 0.000024761 77 1 -0.000029141 -0.000050789 -0.000009833 78 1 0.000021485 -0.000026013 -0.000035757 79 1 0.000019880 -0.000030201 0.000021066 80 6 -0.000011380 -0.000171692 0.000026094 81 1 -0.000020151 0.000026907 -0.000037049 82 1 -0.000019888 0.000035849 0.000019577 83 1 0.000036155 0.000036761 -0.000007545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225176 RMS 0.000072210 Leave Link 716 at Thu Jun 30 23:33:18 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277617 RMS 0.000047489 Search for a local minimum. Step number 24 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47489D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 8 11 10 13 14 12 16 17 18 19 20 21 22 23 24 DE= -4.51D-06 DEPred=-3.69D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.68D-02 DXNew= 4.0000D-01 2.9051D-01 Trust test= 1.22D+00 RLast= 9.68D-02 DXMaxT set to 2.91D-01 ITU= 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 Eigenvalues --- 0.00029 0.00307 0.00444 0.00455 0.00460 Eigenvalues --- 0.00464 0.00474 0.00482 0.00484 0.00491 Eigenvalues --- 0.00496 0.00521 0.01083 0.01141 0.01164 Eigenvalues --- 0.01243 0.01251 0.01261 0.01284 0.01301 Eigenvalues --- 0.01320 0.01371 0.01407 0.01416 0.01437 Eigenvalues --- 0.01452 0.01570 0.01695 0.01764 0.01817 Eigenvalues --- 0.01852 0.01890 0.01940 0.01994 0.02007 Eigenvalues --- 0.02029 0.02032 0.02037 0.02037 0.02040 Eigenvalues --- 0.02041 0.02054 0.02057 0.02059 0.02074 Eigenvalues --- 0.02082 0.02095 0.02446 0.03178 0.03553 Eigenvalues --- 0.05508 0.05919 0.06805 0.06866 0.06911 Eigenvalues --- 0.06959 0.07001 0.07004 0.07006 0.07014 Eigenvalues --- 0.07022 0.07031 0.07060 0.07073 0.07087 Eigenvalues --- 0.07092 0.07092 0.07097 0.07100 0.07112 Eigenvalues --- 0.07122 0.07163 0.07173 0.07183 0.07205 Eigenvalues --- 0.07244 0.08126 0.09766 0.11971 0.13551 Eigenvalues --- 0.13713 0.14166 0.14408 0.15702 0.15941 Eigenvalues --- 0.15969 0.15991 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16005 Eigenvalues --- 0.16007 0.16009 0.16014 0.16029 0.16038 Eigenvalues --- 0.16056 0.16082 0.16101 0.16158 0.16382 Eigenvalues --- 0.16476 0.16762 0.20477 0.21343 0.21570 Eigenvalues --- 0.21608 0.22639 0.22935 0.23442 0.23461 Eigenvalues --- 0.23471 0.23482 0.23488 0.23492 0.23545 Eigenvalues --- 0.24596 0.24881 0.24910 0.24916 0.24950 Eigenvalues --- 0.24977 0.24995 0.24998 0.25000 0.25031 Eigenvalues --- 0.25086 0.25315 0.25818 0.26113 0.26668 Eigenvalues --- 0.28632 0.29253 0.29663 0.30049 0.30063 Eigenvalues --- 0.30095 0.30181 0.30238 0.30303 0.30362 Eigenvalues --- 0.30466 0.30501 0.31268 0.32536 0.33149 Eigenvalues --- 0.33174 0.33175 0.33183 0.33242 0.33275 Eigenvalues --- 0.33286 0.33302 0.33318 0.33375 0.33389 Eigenvalues --- 0.33395 0.33402 0.33407 0.33415 0.33416 Eigenvalues --- 0.33423 0.33427 0.33430 0.33432 0.33432 Eigenvalues --- 0.33451 0.33459 0.33465 0.33476 0.33485 Eigenvalues --- 0.33497 0.33505 0.33505 0.33513 0.33603 Eigenvalues --- 0.33860 0.33962 0.34129 0.34443 0.34480 Eigenvalues --- 0.34484 0.34488 0.34521 0.34550 0.34566 Eigenvalues --- 0.34579 0.34707 0.35143 0.35702 0.37567 Eigenvalues --- 0.37776 0.39060 0.39239 0.39667 0.39961 Eigenvalues --- 0.40991 0.42084 0.42106 0.42767 0.42975 Eigenvalues --- 0.43715 0.43750 0.44236 0.44498 0.44754 Eigenvalues --- 0.44837 0.45066 0.45162 0.45170 0.45551 Eigenvalues --- 0.45918 0.46365 0.50195 0.56133 0.60046 Eigenvalues --- 0.65474 0.72784 0.83453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.59687774D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.08D-06 SmlDif= 1.00D-05 RMS Error= 0.1123999274D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.38761 -0.29462 -0.13562 -0.15620 0.19883 Iteration 1 RMS(Cart)= 0.00530341 RMS(Int)= 0.00003270 Iteration 2 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 4.13D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50464 0.00007 0.00001 0.00013 0.00014 3.50478 R2 3.54493 0.00001 -0.00000 0.00002 0.00002 3.54495 R3 4.41656 -0.00000 0.00009 0.00001 0.00010 4.41666 R4 3.50466 0.00010 -0.00004 0.00032 0.00028 3.50494 R5 3.54485 -0.00001 -0.00001 0.00002 0.00001 3.54486 R6 4.41650 0.00000 0.00008 0.00008 0.00015 4.41666 R7 2.68382 0.00024 0.00013 0.00011 0.00024 2.68406 R8 2.68181 -0.00010 0.00007 -0.00019 -0.00012 2.68169 R9 2.64764 -0.00004 0.00012 -0.00005 0.00007 2.64771 R10 2.86178 -0.00008 -0.00004 -0.00012 -0.00016 2.86162 R11 2.06160 0.00003 0.00005 0.00001 0.00006 2.06167 R12 2.63958 0.00007 0.00002 0.00007 0.00008 2.63966 R13 2.64234 -0.00003 0.00011 -0.00002 0.00009 2.64243 R14 2.85712 -0.00006 -0.00004 -0.00008 -0.00012 2.85700 R15 2.06167 0.00003 0.00006 0.00002 0.00008 2.06176 R16 2.64521 0.00007 0.00001 0.00005 0.00006 2.64527 R17 2.86284 -0.00002 -0.00004 0.00009 0.00004 2.86288 R18 2.07559 0.00003 0.00008 0.00000 0.00009 2.07567 R19 2.07279 0.00005 0.00010 0.00001 0.00011 2.07290 R20 2.07647 0.00004 0.00007 0.00007 0.00014 2.07661 R21 2.07338 -0.00003 0.00001 -0.00009 -0.00008 2.07330 R22 2.07325 0.00007 0.00010 0.00006 0.00016 2.07341 R23 2.07774 0.00005 0.00009 0.00003 0.00012 2.07786 R24 2.70615 0.00011 0.00019 0.00006 0.00025 2.70641 R25 2.70443 0.00006 0.00005 -0.00002 0.00003 2.70446 R26 2.63362 0.00008 0.00001 0.00002 0.00003 2.63365 R27 2.85878 -0.00009 -0.00005 -0.00006 -0.00012 2.85866 R28 2.06054 0.00003 0.00006 0.00002 0.00008 2.06062 R29 2.64996 -0.00004 0.00012 0.00002 0.00013 2.65009 R30 2.63076 0.00006 0.00000 -0.00002 -0.00002 2.63074 R31 2.85308 -0.00006 -0.00003 -0.00010 -0.00013 2.85295 R32 2.06023 0.00003 0.00005 0.00001 0.00006 2.06029 R33 2.65648 -0.00008 0.00006 -0.00001 0.00005 2.65653 R34 2.86199 -0.00011 -0.00006 -0.00012 -0.00018 2.86181 R35 2.07451 0.00008 0.00009 0.00009 0.00019 2.07470 R36 2.07320 0.00004 0.00010 0.00001 0.00011 2.07331 R37 2.07611 0.00001 0.00007 -0.00003 0.00004 2.07614 R38 2.06608 -0.00005 0.00002 -0.00004 -0.00002 2.06606 R39 2.07669 0.00009 0.00010 0.00005 0.00015 2.07684 R40 2.07229 0.00007 0.00011 0.00004 0.00015 2.07244 R41 2.68377 0.00028 0.00011 0.00018 0.00029 2.68406 R42 2.68177 -0.00004 0.00004 -0.00004 -0.00001 2.68177 R43 2.64764 -0.00004 0.00011 -0.00006 0.00005 2.64769 R44 2.86177 -0.00008 -0.00003 -0.00014 -0.00017 2.86160 R45 2.06160 0.00003 0.00005 0.00001 0.00006 2.06166 R46 2.63961 0.00005 0.00002 0.00001 0.00003 2.63965 R47 2.64235 -0.00004 0.00012 -0.00005 0.00006 2.64241 R48 2.85712 -0.00006 -0.00004 -0.00008 -0.00012 2.85700 R49 2.06167 0.00003 0.00006 0.00002 0.00008 2.06176 R50 2.64519 0.00007 0.00002 0.00005 0.00008 2.64527 R51 2.86285 -0.00002 -0.00002 0.00004 0.00003 2.86288 R52 2.07558 0.00001 0.00008 -0.00003 0.00006 2.07564 R53 2.07278 0.00006 0.00010 0.00002 0.00012 2.07291 R54 2.07648 0.00005 0.00008 0.00006 0.00014 2.07662 R55 2.07333 -0.00003 0.00001 -0.00008 -0.00007 2.07326 R56 2.07326 0.00007 0.00010 0.00006 0.00016 2.07342 R57 2.07774 0.00005 0.00011 -0.00000 0.00010 2.07785 R58 2.70606 0.00015 0.00018 0.00016 0.00033 2.70639 R59 2.70446 -0.00002 0.00005 -0.00010 -0.00005 2.70442 R60 2.63366 0.00007 -0.00000 0.00001 0.00001 2.63368 R61 2.85877 -0.00008 -0.00006 -0.00004 -0.00010 2.85867 R62 2.06054 0.00003 0.00006 0.00002 0.00008 2.06062 R63 2.64995 -0.00002 0.00011 0.00002 0.00013 2.65008 R64 2.63077 0.00006 -0.00000 -0.00001 -0.00001 2.63076 R65 2.85310 -0.00007 -0.00004 -0.00010 -0.00015 2.85295 R66 2.06024 0.00003 0.00005 0.00000 0.00006 2.06029 R67 2.65648 -0.00009 0.00007 -0.00002 0.00005 2.65653 R68 2.86200 -0.00009 -0.00006 -0.00009 -0.00015 2.86185 R69 2.07452 0.00008 0.00009 0.00008 0.00018 2.07470 R70 2.07320 0.00005 0.00009 0.00002 0.00011 2.07331 R71 2.07611 0.00000 0.00007 -0.00004 0.00002 2.07614 R72 2.06603 -0.00002 -0.00000 0.00005 0.00005 2.06607 R73 2.07670 0.00009 0.00012 0.00000 0.00013 2.07683 R74 2.07230 0.00006 0.00011 0.00003 0.00014 2.07243 R75 2.08055 0.00005 0.00010 0.00003 0.00012 2.08067 R76 2.07460 0.00004 0.00011 0.00005 0.00015 2.07475 R77 2.07451 0.00004 0.00005 -0.00000 0.00005 2.07456 R78 2.08055 0.00005 0.00010 0.00002 0.00012 2.08067 R79 2.07460 0.00004 0.00011 0.00004 0.00015 2.07475 R80 2.07451 0.00004 0.00005 -0.00001 0.00005 2.07456 R81 2.07973 0.00005 0.00005 -0.00002 0.00003 2.07976 R82 2.07271 0.00005 0.00005 0.00002 0.00008 2.07278 R83 2.07581 0.00004 0.00015 0.00008 0.00023 2.07604 R84 2.07271 0.00005 0.00005 0.00002 0.00008 2.07279 R85 2.07580 0.00004 0.00015 0.00008 0.00024 2.07604 R86 2.07972 0.00005 0.00005 -0.00002 0.00003 2.07976 A1 1.86208 0.00008 -0.00006 0.00034 0.00029 1.86237 A2 1.89349 -0.00010 0.00016 -0.00088 -0.00072 1.89276 A3 1.33177 0.00005 0.00016 0.00033 0.00049 1.33226 A4 1.86244 -0.00007 -0.00010 0.00003 -0.00007 1.86237 A5 1.89316 -0.00009 -0.00000 -0.00041 -0.00041 1.89274 A6 1.33215 0.00007 0.00018 -0.00010 0.00008 1.33223 A7 2.08064 0.00014 0.00011 0.00011 0.00022 2.08086 A8 2.11684 -0.00011 -0.00009 -0.00002 -0.00012 2.11672 A9 2.07601 -0.00003 -0.00002 0.00004 0.00002 2.07603 A10 2.08349 -0.00002 -0.00000 -0.00007 -0.00008 2.08342 A11 2.14006 0.00009 0.00009 -0.00001 0.00008 2.14014 A12 2.05953 -0.00007 -0.00009 0.00009 0.00000 2.05953 A13 2.06917 0.00000 0.00004 0.00001 0.00005 2.06922 A14 2.13322 0.00001 -0.00004 0.00004 0.00001 2.13323 A15 2.08065 -0.00001 -0.00000 -0.00005 -0.00005 2.08059 A16 2.05338 -0.00000 0.00005 -0.00003 0.00002 2.05340 A17 2.11539 0.00000 0.00009 0.00008 0.00017 2.11556 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-0.00002 0.02169 D158 -3.11972 0.00001 0.00025 0.00013 0.00038 -3.11935 D159 1.16390 0.00001 0.00009 0.00194 0.00203 1.16593 D160 -3.01968 -0.00000 0.00014 0.00178 0.00192 -3.01776 D161 -0.91063 0.00002 0.00017 0.00194 0.00212 -0.90851 D162 -2.00053 0.00002 0.00021 0.00207 0.00227 -1.99825 D163 0.09907 0.00000 0.00026 0.00191 0.00217 0.10124 D164 2.20813 0.00002 0.00029 0.00207 0.00236 2.21049 D165 0.03467 -0.00001 -0.00030 0.00002 -0.00029 0.03438 D166 -3.09207 -0.00001 -0.00047 -0.00046 -0.00093 -3.09300 D167 -3.10677 0.00001 -0.00011 0.00023 0.00012 -3.10666 D168 0.04967 0.00001 -0.00028 -0.00025 -0.00052 0.04915 D169 3.11535 0.00000 0.00039 -0.00004 0.00035 3.11570 D170 -0.02774 -0.00001 -0.00003 -0.00021 -0.00024 -0.02798 D171 -0.04124 0.00001 0.00055 0.00044 0.00099 -0.04025 D172 3.09886 -0.00001 0.00013 0.00027 0.00040 3.09926 D173 -2.90335 -0.00000 -0.00902 -0.00699 -0.01601 -2.91936 D174 -0.78767 -0.00001 -0.00919 -0.00719 -0.01638 -0.80405 D175 1.28687 -0.00000 -0.00935 -0.00724 -0.01659 1.27027 D176 0.25364 -0.00000 -0.00919 -0.00748 -0.01667 0.23698 D177 2.36933 -0.00001 -0.00936 -0.00768 -0.01705 2.35228 D178 -1.83932 -0.00000 -0.00952 -0.00774 -0.01726 -1.85658 D179 -0.01310 0.00002 0.00029 0.00012 0.00041 -0.01269 D180 3.06877 0.00000 0.00029 0.00002 0.00031 3.06908 D181 3.12701 0.00000 -0.00013 -0.00004 -0.00017 3.12684 D182 -0.07431 -0.00001 -0.00013 -0.00015 -0.00027 -0.07458 D183 -0.71127 -0.00001 -0.00042 -0.00041 -0.00083 -0.71210 D184 1.36580 -0.00001 -0.00038 -0.00042 -0.00080 1.36501 D185 -2.83183 -0.00002 -0.00045 -0.00041 -0.00086 -2.83270 D186 2.49343 0.00001 -0.00041 -0.00031 -0.00072 2.49270 D187 -1.71269 0.00000 -0.00037 -0.00033 -0.00070 -1.71338 D188 0.37286 -0.00001 -0.00044 -0.00032 -0.00076 0.37210 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.041300 0.001800 NO RMS Displacement 0.005304 0.001200 NO Predicted change in Energy=-2.667685D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:33:21 2016, MaxMem= 2147483648 cpu: 17.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.99D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731649 0.203134 0.956635 2 15 0 1.732045 -0.203256 0.956501 3 6 0 -3.334225 -0.178119 0.104510 4 6 0 -4.455768 0.664373 0.327516 5 6 0 -5.691167 0.329092 -0.242111 6 1 0 -6.542416 0.988589 -0.066928 7 6 0 -5.870547 -0.827618 -1.004364 8 6 0 -4.772408 -1.679239 -1.159663 9 1 0 -4.896295 -2.610246 -1.714851 10 6 0 -3.515381 -1.385987 -0.618021 11 6 0 -4.381386 1.914144 1.179368 12 1 0 -3.855498 2.731042 0.666924 13 6 0 -2.403199 -2.395716 -0.814584 14 1 0 -1.857649 -2.598988 0.115351 15 6 0 -1.305273 1.980223 0.533334 16 6 0 -0.609704 2.712999 1.548386 17 6 0 -0.162645 4.005960 1.282494 18 1 0 0.364645 4.547790 2.068261 19 6 0 -0.369304 4.628642 0.043060 20 6 0 -1.082738 3.928824 -0.926107 21 1 0 -1.276418 4.403375 -1.888373 22 6 0 -1.566086 2.625387 -0.717224 23 6 0 -0.363050 2.141074 2.926950 24 1 0 0.327188 1.288208 2.887700 25 6 0 -2.408150 2.025561 -1.823822 26 1 0 -2.229215 0.956589 -1.967390 27 6 0 3.334617 0.177767 0.104082 28 6 0 4.456204 -0.664555 0.327506 29 6 0 5.691636 -0.329476 -0.242149 30 1 0 6.542888 -0.988895 -0.066695 31 6 0 5.871105 0.827053 -1.004642 32 6 0 4.773081 1.678802 -1.159953 33 1 0 4.897129 2.609865 -1.715013 34 6 0 3.516004 1.385709 -0.618346 35 6 0 4.381899 -1.913693 1.180278 36 1 0 3.856123 -2.731070 0.668521 37 6 0 2.404269 2.396006 -0.814515 38 1 0 1.857975 2.598216 0.115191 39 6 0 1.305487 -1.980322 0.533508 40 6 0 0.609668 -2.712809 1.548588 41 6 0 0.161853 -4.005503 1.282599 42 1 0 -0.365635 -4.547117 2.068381 43 6 0 0.367918 -4.628143 0.043052 44 6 0 1.081400 -3.928513 -0.926229 45 1 0 1.274507 -4.402973 -1.888655 46 6 0 1.565542 -2.625392 -0.717231 47 6 0 0.363385 -2.140961 2.927253 48 1 0 -0.326457 -1.287771 2.888136 49 6 0 2.407477 -2.025646 -1.824002 50 1 0 2.229373 -0.956433 -1.966866 51 14 0 0.000130 -0.000136 -0.599675 52 1 0 3.476588 -2.132908 -1.593086 53 1 0 2.204565 -2.542834 -2.769550 54 1 0 -2.811362 -3.344972 -1.183591 55 1 0 -1.661563 -2.046083 -1.547217 56 1 0 -3.477218 2.131771 -1.592203 57 1 0 -2.206228 2.543456 -2.769198 58 1 0 5.390917 -2.260966 1.434349 59 1 0 3.831574 -1.725371 2.112617 60 1 0 2.813057 3.345632 -1.181890 61 1 0 1.663235 2.047576 -1.548323 62 1 0 -0.069850 -2.904958 3.584788 63 1 0 1.299092 -1.775020 3.371730 64 1 0 -5.390380 2.261715 1.433115 65 1 0 -3.831087 1.726547 2.111861 66 1 0 0.069837 2.905182 3.584581 67 1 0 -1.298568 1.774599 3.371393 68 6 0 -7.204878 -1.148995 -1.638398 69 1 0 -7.264921 -0.739104 -2.658534 70 1 0 -7.358946 -2.233620 -1.710928 71 1 0 -8.032927 -0.717705 -1.060897 72 6 0 7.205505 1.148266 -1.638617 73 1 0 7.265517 0.738400 -2.658765 74 1 0 7.359730 2.232873 -1.711107 75 1 0 8.033475 0.716839 -1.061105 76 6 0 0.185178 6.006728 -0.226510 77 1 0 1.277547 5.965328 -0.353983 78 1 0 -0.244854 6.438902 -1.138333 79 1 0 -0.017561 6.686371 0.612474 80 6 0 -0.187279 -6.005934 -0.226565 81 1 0 0.242950 -6.438499 -1.138112 82 1 0 0.014699 -6.685539 0.612630 83 1 0 -1.279564 -5.963994 -0.354584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1122520 0.0719362 0.0512926 Leave Link 202 at Thu Jun 30 23:33:21 2016, MaxMem= 2147483648 cpu: 0.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.0367928507 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1905945571 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.8461982937 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:33:21 2016, MaxMem= 2147483648 cpu: 4.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1192951171 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 23:40:34 2016, MaxMem= 2147483648 cpu: 3447.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 23:40:35 2016, MaxMem= 2147483648 cpu: 4.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000018 0.000016 -0.000045 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57621389541 Leave Link 401 at Thu Jun 30 23:40:56 2016, MaxMem= 2147483648 cpu: 168.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92592985200 DIIS: error= 2.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92592985200 IErMin= 1 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=2.00D-03 OVMax= 2.48D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.77D-05 CP: 1.00D+00 E= -2369.92609539054 Delta-E= -0.000165538535 Rises=F Damp=F DIIS: error= 7.74D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92609539054 IErMin= 2 ErrMin= 7.74D-06 ErrMax= 7.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-02 0.100D+01 Coeff: -0.387D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.90D-04 DE=-1.66D-04 OVMax= 3.11D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92568815908 Delta-E= 0.000407231462 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568815908 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-06 BMatP= 6.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.90D-04 DE= 4.07D-04 OVMax= 8.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -2369.92569067393 Delta-E= -0.000002514857 Rises=F Damp=F DIIS: error= 4.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569067393 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 6.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.395D+00 0.605D+00 Coeff: 0.395D+00 0.605D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=5.61D-04 DE=-2.51D-06 OVMax= 1.06D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.80D-06 CP: 1.00D+00 9.83D-01 E= -2369.92568760250 Delta-E= 0.000003071434 Rises=F Damp=F DIIS: error= 6.94D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569067393 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-06 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01 0.561D+00 0.429D+00 Coeff: 0.105D-01 0.561D+00 0.429D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.71D-04 DE= 3.07D-06 OVMax= 7.11D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 8.97D-07 CP: 1.00D+00 1.01D+00 4.71D-01 E= -2369.92569477986 Delta-E= -0.000007177358 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569477986 IErMin= 4 ErrMin= 1.64D-05 ErrMax= 1.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.375D+00 0.304D+00 0.329D+00 Coeff: -0.755D-02 0.375D+00 0.304D+00 0.329D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=5.12D-05 DE=-7.18D-06 OVMax= 1.79D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.07D-07 CP: 1.00D+00 1.01D+00 4.74D-01 4.82D-01 E= -2369.92569515230 Delta-E= -0.000000372438 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569515230 IErMin= 5 ErrMin= 2.66D-06 ErrMax= 2.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 3.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-02 0.167D+00 0.135D+00 0.185D+00 0.517D+00 Coeff: -0.454D-02 0.167D+00 0.135D+00 0.185D+00 0.517D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.23D-05 DE=-3.72D-07 OVMax= 4.22D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.01D+00 4.73D-01 5.06D-01 7.90D-01 E= -2369.92569515615 Delta-E= -0.000000003849 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569515615 IErMin= 6 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-09 BMatP= 8.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-02 0.586D-01 0.475D-01 0.835D-01 0.425D+00 0.387D+00 Coeff: -0.199D-02 0.586D-01 0.475D-01 0.835D-01 0.425D+00 0.387D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.25D-08 MaxDP=5.37D-06 DE=-3.85D-09 OVMax= 2.25D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.01D+00 4.72D-01 5.02D-01 8.28D-01 CP: 5.15D-01 E= -2369.92569516213 Delta-E= -0.000000005983 Rises=F Damp=F DIIS: error= 5.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569516213 IErMin= 7 ErrMin= 5.57D-07 ErrMax= 5.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 5.58D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-03 0.212D-01 0.173D-01 0.354D-01 0.219D+00 0.249D+00 Coeff-Com: 0.460D+00 Coeff: -0.860D-03 0.212D-01 0.173D-01 0.354D-01 0.219D+00 0.249D+00 Coeff: 0.460D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.77D-08 MaxDP=2.24D-06 DE=-5.98D-09 OVMax= 6.01D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.01D+00 4.72D-01 5.05D-01 8.24D-01 CP: 5.55D-01 7.32D-01 E= -2369.92569516244 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92569516244 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 3.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-03 0.596D-02 0.508D-02 0.121D-01 0.840D-01 0.107D+00 Coeff-Com: 0.304D+00 0.483D+00 Coeff: -0.300D-03 0.596D-02 0.508D-02 0.121D-01 0.840D-01 0.107D+00 Coeff: 0.304D+00 0.483D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.13D-09 MaxDP=1.44D-06 DE=-3.15D-10 OVMax= 2.38D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.42D-09 CP: 1.00D+00 1.01D+00 4.72D-01 5.05D-01 8.32D-01 CP: 5.53D-01 7.48D-01 6.11D-01 E= -2369.92569516251 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92569516251 IErMin= 9 ErrMin= 9.36D-08 ErrMax= 9.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 4.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.974D-04 0.119D-02 0.119D-02 0.372D-02 0.294D-01 0.414D-01 Coeff-Com: 0.157D+00 0.366D+00 0.401D+00 Coeff: -0.974D-04 0.119D-02 0.119D-02 0.372D-02 0.294D-01 0.414D-01 Coeff: 0.157D+00 0.366D+00 0.401D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=5.29D-07 DE=-6.28D-11 OVMax= 1.06D-06 SCF Done: E(RB97D) = -2369.92569516 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0032 KE= 2.362363165772D+03 PE=-1.602528877572D+04 EE= 6.060153716489D+03 Leave Link 502 at Thu Jun 30 23:46:20 2016, MaxMem= 2147483648 cpu: 2549.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:46:21 2016, MaxMem= 2147483648 cpu: 8.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:46:21 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:46:58 2016, MaxMem= 2147483648 cpu: 293.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-3.15110165D-04-1.99451519D-05-4.29054586D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000091757 -0.000061610 -0.000008350 2 15 0.000069730 0.000037766 -0.000005715 3 6 -0.000052929 0.000090620 -0.000035651 4 6 0.000155782 -0.000034781 0.000013513 5 6 -0.000060570 -0.000058398 0.000031951 6 1 0.000006597 0.000009990 -0.000000301 7 6 -0.000007174 0.000066825 -0.000043461 8 6 0.000053351 -0.000010255 -0.000035219 9 1 -0.000004506 0.000006015 0.000001129 10 6 -0.000062927 -0.000101550 0.000056145 11 6 -0.000024925 0.000080499 -0.000046987 12 1 0.000018484 -0.000004496 0.000012088 13 6 0.000004757 -0.000002154 0.000044893 14 1 0.000011344 0.000007142 -0.000024911 15 6 0.000086042 0.000000555 -0.000063371 16 6 -0.000009583 0.000160517 0.000101039 17 6 -0.000022587 -0.000038668 -0.000076117 18 1 -0.000003570 -0.000001441 0.000000213 19 6 -0.000028063 -0.000058687 0.000092113 20 6 0.000029269 0.000094627 -0.000003304 21 1 -0.000002554 0.000000063 -0.000006459 22 6 -0.000000918 -0.000071614 -0.000036727 23 6 0.000069579 -0.000107922 -0.000021799 24 1 -0.000034760 0.000027656 -0.000017624 25 6 -0.000123644 0.000014156 0.000072735 26 1 0.000021835 -0.000018469 -0.000002408 27 6 0.000059792 -0.000139720 0.000000296 28 6 -0.000148102 0.000048785 0.000006787 29 6 0.000058323 0.000060788 0.000028232 30 1 -0.000006086 -0.000007721 0.000002830 31 6 0.000000600 -0.000073241 -0.000042114 32 6 -0.000058088 0.000015682 -0.000040073 33 1 0.000004358 -0.000005375 0.000001012 34 6 0.000054253 0.000108083 0.000075563 35 6 0.000021022 -0.000071353 -0.000048862 36 1 -0.000000472 0.000017909 -0.000005810 37 6 0.000011191 0.000027303 0.000025162 38 1 -0.000000083 -0.000006020 -0.000016453 39 6 -0.000050448 -0.000006574 -0.000060984 40 6 0.000000855 -0.000135354 0.000106151 41 6 0.000016841 0.000032664 -0.000069007 42 1 0.000000198 0.000002360 0.000000813 43 6 0.000028728 0.000052620 0.000079434 44 6 -0.000044244 -0.000088110 0.000001364 45 1 0.000001199 0.000000317 -0.000006351 46 6 -0.000005006 0.000063526 -0.000052286 47 6 -0.000070848 0.000100094 -0.000027234 48 1 0.000034612 -0.000028076 -0.000015416 49 6 0.000115974 -0.000005868 0.000075414 50 1 -0.000029048 0.000031963 -0.000008098 51 14 0.000002936 -0.000030777 -0.000019239 52 1 -0.000046234 -0.000016611 0.000012082 53 1 -0.000012816 0.000005735 -0.000020858 54 1 0.000009073 0.000023299 0.000008595 55 1 0.000008483 0.000005190 -0.000025819 56 1 0.000035927 0.000008856 -0.000002861 57 1 0.000011878 -0.000002646 -0.000019701 58 1 -0.000014824 0.000003998 0.000003131 59 1 -0.000009537 0.000007199 0.000011119 60 1 -0.000009099 -0.000019825 0.000008193 61 1 0.000011690 0.000012551 -0.000016442 62 1 -0.000011179 0.000010737 -0.000003815 63 1 0.000033737 -0.000013854 0.000012113 64 1 0.000015497 -0.000003389 0.000005116 65 1 0.000008453 -0.000006043 0.000013033 66 1 0.000010556 -0.000012514 -0.000003234 67 1 -0.000035611 0.000008465 0.000014569 68 6 -0.000061015 -0.000037611 0.000042719 69 1 0.000006575 0.000012716 -0.000017581 70 1 0.000007984 0.000016654 -0.000003661 71 1 0.000012077 0.000002075 -0.000005603 72 6 0.000062609 0.000039528 0.000040440 73 1 -0.000007246 -0.000013416 -0.000018022 74 1 -0.000007372 -0.000016460 -0.000003904 75 1 -0.000011833 -0.000001770 -0.000005467 76 6 -0.000005541 0.000090047 0.000011764 77 1 0.000002248 -0.000029755 -0.000012420 78 1 0.000010696 -0.000014917 -0.000007189 79 1 0.000005892 -0.000009648 0.000001331 80 6 -0.000001450 -0.000088953 0.000011606 81 1 -0.000009528 0.000015406 -0.000006873 82 1 -0.000005311 0.000011165 -0.000000296 83 1 0.000000460 0.000023503 -0.000010607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160517 RMS 0.000044158 Leave Link 716 at Thu Jun 30 23:46:58 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151808 RMS 0.000030451 Search for a local minimum. Step number 25 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30451D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 DE= -3.63D-06 DEPred=-2.67D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-02 DXNew= 4.8858D-01 2.0927D-01 Trust test= 1.36D+00 RLast= 6.98D-02 DXMaxT set to 2.91D-01 ITU= 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 Eigenvalues --- 0.00028 0.00265 0.00445 0.00454 0.00457 Eigenvalues --- 0.00467 0.00469 0.00475 0.00484 0.00491 Eigenvalues --- 0.00500 0.00521 0.01084 0.01147 0.01165 Eigenvalues --- 0.01245 0.01254 0.01263 0.01288 0.01302 Eigenvalues --- 0.01319 0.01374 0.01410 0.01417 0.01437 Eigenvalues --- 0.01454 0.01626 0.01694 0.01767 0.01823 Eigenvalues --- 0.01850 0.01892 0.01947 0.01971 0.02011 Eigenvalues --- 0.02029 0.02033 0.02037 0.02037 0.02040 Eigenvalues --- 0.02041 0.02047 0.02055 0.02060 0.02065 Eigenvalues --- 0.02080 0.02086 0.02398 0.03340 0.03534 Eigenvalues --- 0.05496 0.06006 0.06793 0.06861 0.06886 Eigenvalues --- 0.06923 0.06995 0.07002 0.07005 0.07013 Eigenvalues --- 0.07025 0.07033 0.07049 0.07068 0.07081 Eigenvalues --- 0.07091 0.07095 0.07096 0.07103 0.07110 Eigenvalues --- 0.07125 0.07162 0.07171 0.07180 0.07207 Eigenvalues --- 0.07260 0.07999 0.09790 0.11958 0.13596 Eigenvalues --- 0.13724 0.14048 0.14458 0.15211 0.15927 Eigenvalues --- 0.15957 0.15978 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16007 0.16009 0.16013 0.16019 0.16039 Eigenvalues --- 0.16041 0.16077 0.16117 0.16178 0.16242 Eigenvalues --- 0.16476 0.16696 0.20260 0.21350 0.21367 Eigenvalues --- 0.21527 0.22650 0.22938 0.23390 0.23460 Eigenvalues --- 0.23470 0.23481 0.23485 0.23489 0.23538 Eigenvalues --- 0.24279 0.24599 0.24903 0.24914 0.24919 Eigenvalues --- 0.24952 0.24978 0.24995 0.24998 0.25000 Eigenvalues --- 0.25045 0.25289 0.26056 0.26101 0.26661 Eigenvalues --- 0.28896 0.29045 0.29472 0.30050 0.30058 Eigenvalues --- 0.30093 0.30177 0.30238 0.30240 0.30375 Eigenvalues --- 0.30472 0.30506 0.31477 0.32471 0.33124 Eigenvalues --- 0.33155 0.33174 0.33183 0.33205 0.33240 Eigenvalues --- 0.33275 0.33289 0.33319 0.33365 0.33375 Eigenvalues --- 0.33390 0.33397 0.33401 0.33408 0.33416 Eigenvalues --- 0.33424 0.33427 0.33429 0.33431 0.33432 Eigenvalues --- 0.33454 0.33463 0.33471 0.33478 0.33489 Eigenvalues --- 0.33498 0.33503 0.33505 0.33517 0.33614 Eigenvalues --- 0.33740 0.33927 0.34033 0.34256 0.34480 Eigenvalues --- 0.34483 0.34488 0.34522 0.34550 0.34565 Eigenvalues --- 0.34579 0.34698 0.34949 0.36153 0.37350 Eigenvalues --- 0.37789 0.38784 0.39178 0.39648 0.40432 Eigenvalues --- 0.41017 0.41997 0.42126 0.42393 0.42851 Eigenvalues --- 0.43734 0.43862 0.44232 0.44503 0.44753 Eigenvalues --- 0.44855 0.45003 0.45070 0.45168 0.45574 Eigenvalues --- 0.45907 0.47171 0.49738 0.56721 0.59768 Eigenvalues --- 0.66040 0.75729 0.80464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-8.09257522D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.97D-06 SmlDif= 1.00D-05 RMS Error= 0.8592646711D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.26614 0.03781 -0.54169 0.03183 0.20591 Iteration 1 RMS(Cart)= 0.00416044 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ITry= 1 IFail=0 DXMaxC= 2.35D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50478 0.00006 0.00015 0.00017 0.00032 3.50510 R2 3.54495 -0.00003 0.00004 -0.00018 -0.00014 3.54481 R3 4.41666 -0.00003 0.00003 -0.00010 -0.00007 4.41659 R4 3.50494 -0.00001 0.00009 0.00002 0.00011 3.50505 R5 3.54486 -0.00002 0.00005 -0.00004 0.00001 3.54486 R6 4.41666 -0.00002 0.00004 -0.00009 -0.00005 4.41661 R7 2.68406 0.00013 0.00028 0.00009 0.00037 2.68443 R8 2.68169 -0.00005 -0.00011 -0.00005 -0.00016 2.68153 R9 2.64771 -0.00005 -0.00002 -0.00011 -0.00013 2.64758 R10 2.86162 -0.00005 -0.00015 -0.00009 -0.00024 2.86138 R11 2.06167 0.00000 0.00005 -0.00002 0.00004 2.06170 R12 2.63966 0.00002 0.00013 -0.00001 0.00013 2.63979 R13 2.64243 -0.00006 -0.00002 -0.00009 -0.00012 2.64232 R14 2.85700 -0.00004 -0.00010 -0.00008 -0.00018 2.85682 R15 2.06176 0.00000 0.00006 -0.00002 0.00004 2.06180 R16 2.64527 0.00003 0.00013 0.00001 0.00014 2.64541 R17 2.86288 -0.00002 0.00000 -0.00002 -0.00001 2.86287 R18 2.07567 -0.00000 0.00007 -0.00006 0.00001 2.07569 R19 2.07290 0.00002 0.00010 -0.00002 0.00008 2.07298 R20 2.07661 0.00001 0.00011 -0.00002 0.00009 2.07669 R21 2.07330 -0.00003 -0.00008 -0.00005 -0.00013 2.07317 R22 2.07341 0.00002 0.00014 -0.00003 0.00011 2.07352 R23 2.07786 0.00001 0.00009 -0.00003 0.00006 2.07792 R24 2.70641 0.00004 0.00017 -0.00006 0.00011 2.70651 R25 2.70446 -0.00004 0.00012 -0.00018 -0.00006 2.70440 R26 2.63365 0.00005 0.00015 0.00003 0.00018 2.63383 R27 2.85866 -0.00005 -0.00013 -0.00007 -0.00021 2.85845 R28 2.06062 0.00000 0.00006 -0.00002 0.00004 2.06066 R29 2.65009 -0.00006 -0.00003 -0.00007 -0.00009 2.65000 R30 2.63074 0.00004 0.00009 0.00002 0.00012 2.63085 R31 2.85295 -0.00003 -0.00011 -0.00007 -0.00017 2.85278 R32 2.06029 0.00000 0.00006 -0.00002 0.00004 2.06033 R33 2.65653 -0.00007 -0.00010 -0.00006 -0.00017 2.65636 R34 2.86181 -0.00006 -0.00015 -0.00006 -0.00021 2.86160 R35 2.07470 0.00005 0.00017 0.00004 0.00021 2.07491 R36 2.07331 0.00001 0.00010 -0.00006 0.00004 2.07335 R37 2.07614 -0.00002 0.00003 -0.00006 -0.00004 2.07611 R38 2.06606 -0.00003 -0.00001 -0.00005 -0.00006 2.06600 R39 2.07684 0.00003 0.00012 0.00001 0.00013 2.07697 R40 2.07244 0.00002 0.00013 -0.00003 0.00010 2.07254 R41 2.68406 0.00011 0.00027 0.00006 0.00033 2.68440 R42 2.68177 -0.00012 -0.00015 -0.00014 -0.00029 2.68147 R43 2.64769 -0.00005 -0.00003 -0.00010 -0.00012 2.64757 R44 2.86160 -0.00005 -0.00015 -0.00008 -0.00023 2.86137 R45 2.06166 0.00000 0.00006 -0.00002 0.00004 2.06170 R46 2.63965 0.00004 0.00013 0.00003 0.00016 2.63981 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-0.00033 0.00006 -1.71380 D104 0.37164 -0.00001 0.00025 -0.00034 -0.00009 0.37155 D105 -3.06678 -0.00002 -0.00089 -0.00114 -0.00202 -3.06881 D106 0.05902 -0.00001 -0.00066 -0.00092 -0.00158 0.05744 D107 -0.07220 0.00001 -0.00044 0.00029 -0.00015 -0.07235 D108 3.05360 0.00002 -0.00020 0.00050 0.00030 3.05389 D109 3.05721 0.00005 0.00093 0.00133 0.00227 3.05948 D110 -0.06678 0.00004 0.00110 0.00083 0.00193 -0.06485 D111 0.06578 -0.00001 0.00045 -0.00016 0.00029 0.06607 D112 -3.05822 -0.00002 0.00062 -0.00066 -0.00004 -3.05826 D113 -3.13553 -0.00000 0.00007 -0.00012 -0.00005 -3.13557 D114 0.02479 -0.00000 0.00013 -0.00019 -0.00005 0.02474 D115 0.02113 -0.00001 -0.00015 -0.00033 -0.00047 0.02066 D116 -3.10173 -0.00001 -0.00009 -0.00039 -0.00048 -3.10221 D117 1.29572 -0.00000 -0.00038 -0.00016 -0.00053 1.29519 D118 -2.88276 -0.00001 -0.00044 -0.00021 -0.00065 -2.88342 D119 -0.78035 -0.00001 -0.00038 -0.00025 -0.00063 -0.78098 D120 -1.86146 0.00001 -0.00015 0.00005 -0.00010 -1.86155 D121 0.24324 -0.00000 -0.00021 -0.00001 -0.00021 0.24303 D122 2.34566 -0.00000 -0.00015 -0.00004 -0.00019 2.34547 D123 0.02919 -0.00001 0.00015 -0.00005 0.00010 0.02929 D124 -3.11367 -0.00000 -0.00001 0.00010 0.00010 -3.11358 D125 -3.09356 -0.00000 0.00021 -0.00011 0.00009 -3.09347 D126 0.04676 -0.00000 0.00005 0.00004 0.00009 0.04685 D127 3.09667 0.00001 -0.00018 0.00011 -0.00007 3.09660 D128 -0.03597 0.00000 -0.00013 0.00018 0.00005 -0.03592 D129 -0.04366 0.00000 -0.00003 -0.00004 -0.00007 -0.04373 D130 3.10689 -0.00000 0.00002 0.00003 0.00005 3.10694 D131 1.59493 0.00000 0.00047 0.00302 0.00348 1.59841 D132 -2.60335 0.00000 0.00047 0.00293 0.00340 -2.59995 D133 -0.49145 0.00000 0.00048 0.00295 0.00343 -0.48802 D134 -1.54797 0.00001 0.00031 0.00317 0.00348 -1.54449 D135 0.53693 0.00001 0.00031 0.00309 0.00340 0.54033 D136 2.64884 0.00001 0.00032 0.00310 0.00342 2.65226 D137 -0.01154 0.00000 -0.00018 -0.00007 -0.00025 -0.01179 D138 3.11328 0.00002 -0.00033 0.00041 0.00008 3.11336 D139 3.13896 0.00000 -0.00012 -0.00001 -0.00013 3.13883 D140 -0.01941 0.00001 -0.00028 0.00048 0.00020 -0.01921 D141 0.80064 0.00001 -0.00215 -0.00101 -0.00316 0.79748 D142 2.90457 -0.00000 -0.00239 -0.00103 -0.00342 2.90115 D143 -1.29147 -0.00000 -0.00243 -0.00107 -0.00350 -1.29497 D144 -2.32358 -0.00000 -0.00199 -0.00150 -0.00349 -2.32707 D145 -0.21966 -0.00001 -0.00223 -0.00152 -0.00375 -0.22341 D146 1.86749 -0.00001 -0.00227 -0.00157 -0.00383 1.86366 D147 3.05539 0.00001 -0.00051 0.00036 -0.00015 3.05525 D148 -0.10912 0.00002 -0.00042 0.00117 0.00075 -0.10838 D149 -0.04118 -0.00000 -0.00012 -0.00017 -0.00028 -0.04146 D150 3.07749 0.00001 -0.00003 0.00064 0.00061 3.07810 D151 -3.04468 -0.00002 0.00021 -0.00081 -0.00060 -3.04527 D152 0.16147 -0.00001 0.00020 -0.00064 -0.00044 0.16103 D153 0.04703 -0.00001 -0.00023 -0.00024 -0.00047 0.04656 D154 -3.03001 0.00000 -0.00024 -0.00006 -0.00031 -3.03032 D155 3.14126 0.00001 0.00002 0.00034 0.00036 -3.14156 D156 0.00022 0.00001 0.00037 0.00042 0.00079 0.00102 D157 0.02169 -0.00001 -0.00007 -0.00043 -0.00050 0.02119 D158 -3.11935 0.00000 0.00028 -0.00036 -0.00007 -3.11942 D159 1.16593 0.00000 0.00148 0.00085 0.00233 1.16826 D160 -3.01776 -0.00001 0.00143 0.00078 0.00220 -3.01556 D161 -0.90851 0.00001 0.00162 0.00093 0.00255 -0.90596 D162 -1.99825 0.00001 0.00157 0.00165 0.00321 -1.99504 D163 0.10124 0.00001 0.00151 0.00157 0.00308 0.10432 D164 2.21049 0.00002 0.00171 0.00172 0.00343 2.21392 D165 0.03438 -0.00001 -0.00025 -0.00025 -0.00051 0.03387 D166 -3.09300 -0.00001 -0.00012 -0.00066 -0.00078 -3.09378 D167 -3.10666 -0.00000 0.00010 -0.00018 -0.00008 -3.10673 D168 0.04915 -0.00000 0.00024 -0.00058 -0.00035 0.04880 D169 3.11570 0.00000 0.00019 0.00008 0.00027 3.11597 D170 -0.02798 -0.00000 -0.00012 -0.00017 -0.00029 -0.02827 D171 -0.04025 0.00000 0.00006 0.00049 0.00054 -0.03970 D172 3.09926 -0.00000 -0.00026 0.00024 -0.00002 3.09924 D173 -2.91936 0.00001 0.00040 -0.00251 -0.00210 -2.92146 D174 -0.80405 -0.00000 0.00041 -0.00272 -0.00231 -0.80636 D175 1.27027 0.00000 0.00045 -0.00269 -0.00223 1.26804 D176 0.23698 0.00001 0.00055 -0.00293 -0.00238 0.23459 D177 2.35228 -0.00000 0.00055 -0.00314 -0.00259 2.34970 D178 -1.85658 0.00000 0.00060 -0.00311 -0.00251 -1.85909 D179 -0.01269 0.00001 0.00036 0.00042 0.00078 -0.01191 D180 3.06908 -0.00000 0.00037 0.00026 0.00063 3.06971 D181 3.12684 0.00001 0.00005 0.00017 0.00022 3.12705 D182 -0.07458 -0.00001 0.00006 0.00001 0.00007 -0.07451 D183 -0.71210 -0.00001 -0.00027 -0.00073 -0.00101 -0.71310 D184 1.36501 -0.00001 -0.00018 -0.00074 -0.00092 1.36409 D185 -2.83270 -0.00002 -0.00029 -0.00080 -0.00108 -2.83378 D186 2.49270 0.00001 -0.00028 -0.00057 -0.00085 2.49185 D187 -1.71338 0.00000 -0.00019 -0.00057 -0.00076 -1.71414 D188 0.37210 -0.00000 -0.00030 -0.00063 -0.00093 0.37117 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.023455 0.001800 NO RMS Displacement 0.004161 0.001200 NO Predicted change in Energy=-1.479304D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:47:00 2016, MaxMem= 2147483648 cpu: 16.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.14D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.731952 0.202884 0.957579 2 15 0 1.732011 -0.202846 0.957887 3 6 0 -3.333600 -0.179605 0.103895 4 6 0 -4.456275 0.662108 0.325371 5 6 0 -5.690258 0.326437 -0.246920 6 1 0 -6.542341 0.985203 -0.072923 7 6 0 -5.867514 -0.829991 -1.010220 8 6 0 -4.768731 -1.681065 -1.163395 9 1 0 -4.891070 -2.612126 -1.718877 10 6 0 -3.512909 -1.387448 -0.618972 11 6 0 -4.384568 1.910954 1.178584 12 1 0 -3.858074 2.728814 0.668282 13 6 0 -2.400563 -2.397463 -0.813081 14 1 0 -1.853870 -2.597323 0.116840 15 6 0 -1.306753 1.980404 0.535241 16 6 0 -0.611312 2.712739 1.550778 17 6 0 -0.164123 4.005822 1.285210 18 1 0 0.363350 4.547296 2.071125 19 6 0 -0.371141 4.629197 0.046241 20 6 0 -1.084344 3.929598 -0.923343 21 1 0 -1.277830 4.404430 -1.885533 22 6 0 -1.567080 2.625910 -0.715208 23 6 0 -0.363486 2.140570 2.928912 24 1 0 0.329186 1.289574 2.888869 25 6 0 -2.407954 2.025739 -1.822367 26 1 0 -2.228391 0.956922 -1.966067 27 6 0 3.333733 0.179807 0.104475 28 6 0 4.456316 -0.662103 0.325563 29 6 0 5.690168 -0.326604 -0.247100 30 1 0 6.542187 -0.985549 -0.073460 31 6 0 5.867336 0.829818 -1.010448 32 6 0 4.768598 1.681016 -1.163334 33 1 0 4.890861 2.612019 -1.718932 34 6 0 3.512911 1.387574 -0.618490 35 6 0 4.384462 -1.911238 1.178335 36 1 0 3.857553 -2.728728 0.667843 37 6 0 2.400455 2.397505 -0.812540 38 1 0 1.853950 2.597510 0.117455 39 6 0 1.306697 -1.980280 0.535171 40 6 0 0.611578 -2.712694 1.550866 41 6 0 0.164322 -4.005774 1.285399 42 1 0 -0.362938 -4.547268 2.071444 43 6 0 0.371047 -4.629127 0.046382 44 6 0 1.084156 -3.929574 -0.923303 45 1 0 1.277570 -4.404474 -1.885473 46 6 0 1.566920 -2.625874 -0.715312 47 6 0 0.364238 -2.140571 2.929106 48 1 0 -0.328599 -1.289694 2.889357 49 6 0 2.407813 -2.026025 -1.822639 50 1 0 2.228056 -0.957321 -1.966887 51 14 0 0.000209 0.000440 -0.598357 52 1 0 3.477191 -2.131242 -1.591687 53 1 0 2.205915 -2.544674 -2.767671 54 1 0 -2.809031 -3.348238 -1.177997 55 1 0 -1.660044 -2.050420 -1.548119 56 1 0 -3.477334 2.131254 -1.591534 57 1 0 -2.205885 2.543901 -2.767628 58 1 0 5.394222 -2.258428 1.429741 59 1 0 3.836559 -1.723284 2.112219 60 1 0 2.808814 3.348228 -1.177710 61 1 0 1.659751 2.050300 -1.547330 62 1 0 -0.066133 -2.905500 3.587467 63 1 0 1.298684 -1.770767 3.373002 64 1 0 -5.394372 2.257718 1.430387 65 1 0 -3.836359 1.722836 2.112256 66 1 0 0.067304 2.905428 3.587085 67 1 0 -1.297805 1.770933 3.373212 68 6 0 -7.200318 -1.151795 -1.647013 69 1 0 -7.257271 -0.744664 -2.668476 70 1 0 -7.355298 -2.236492 -1.717131 71 1 0 -8.029615 -0.718201 -1.072988 72 6 0 7.199955 1.151392 -1.647739 73 1 0 7.256428 0.744319 -2.669252 74 1 0 7.355127 2.236064 -1.717848 75 1 0 8.029385 0.717593 -1.074063 76 6 0 0.182411 6.007718 -0.222505 77 1 0 1.275101 5.967831 -0.347903 78 1 0 -0.246419 6.439391 -1.135183 79 1 0 -0.022769 6.687382 0.615925 80 6 0 -0.182648 -6.007597 -0.222308 81 1 0 0.246481 -6.439548 -1.134715 82 1 0 0.022006 -6.687130 0.616354 83 1 0 -1.275275 -5.967485 -0.348210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121776 0.0719634 0.0513086 Leave Link 202 at Thu Jun 30 23:47:01 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.0544946892 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906093149 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.8638853743 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:47:01 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1191266577 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 23:49:16 2016, MaxMem= 2147483648 cpu: 1078.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 23:49:17 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000007 -0.000275 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57617587387 Leave Link 401 at Thu Jun 30 23:49:31 2016, MaxMem= 2147483648 cpu: 110.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92604747158 DIIS: error= 9.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92604747158 IErMin= 1 ErrMin= 9.53D-05 ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-05 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.58D-05 MaxDP=1.95D-03 OVMax= 1.04D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-05 CP: 1.00D+00 E= -2369.92609396026 Delta-E= -0.000046488679 Rises=F Damp=F DIIS: error= 8.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92609396026 IErMin= 2 ErrMin= 8.73D-06 ErrMax= 8.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 3.08D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.602D-02 0.994D+00 Coeff: 0.602D-02 0.994D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.54D-04 DE=-4.65D-05 OVMax= 3.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569046352 Delta-E= 0.000403496739 Rises=F Damp=F DIIS: error= 3.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569046352 IErMin= 1 ErrMin= 3.92D-05 ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.54D-04 DE= 4.03D-04 OVMax= 9.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-05 CP: 1.00D+00 E= -2369.92569067994 Delta-E= -0.000000216412 Rises=F Damp=F DIIS: error= 6.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569067994 IErMin= 1 ErrMin= 3.92D-05 ErrMax= 6.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D+00 0.518D+00 Coeff: 0.482D+00 0.518D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=4.32D-04 DE=-2.16D-07 OVMax= 1.14D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.95D-06 CP: 1.00D+00 9.79D-01 E= -2369.92569081975 Delta-E= -0.000000139813 Rises=F Damp=F DIIS: error= 7.24D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2369.92569081975 IErMin= 1 ErrMin= 3.92D-05 ErrMax= 7.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-06 BMatP= 6.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-01 0.490D+00 0.490D+00 Coeff: 0.198D-01 0.490D+00 0.490D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=1.60D-04 DE=-1.40D-07 OVMax= 6.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.00D+00 5.41D-01 E= -2369.92569731129 Delta-E= -0.000006491543 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569731129 IErMin= 4 ErrMin= 1.72D-05 ErrMax= 1.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-07 BMatP= 6.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.705D-02 0.326D+00 0.349D+00 0.332D+00 Coeff: -0.705D-02 0.326D+00 0.349D+00 0.332D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.62D-07 MaxDP=6.12D-05 DE=-6.49D-06 OVMax= 2.01D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 1.00D+00 1.00D+00 5.45D-01 4.44D-01 E= -2369.92569781426 Delta-E= -0.000000502971 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569781426 IErMin= 5 ErrMin= 3.04D-06 ErrMax= 3.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 4.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.167D+00 0.180D+00 0.201D+00 0.456D+00 Coeff: -0.507D-02 0.167D+00 0.180D+00 0.201D+00 0.456D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.45D-07 MaxDP=1.53D-05 DE=-5.03D-07 OVMax= 4.65D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.16D-07 CP: 1.00D+00 1.00D+00 5.42D-01 4.74D-01 7.73D-01 E= -2369.92569782328 Delta-E= -0.000000009016 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569782328 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-09 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.572D-01 0.613D-01 0.827D-01 0.378D+00 0.423D+00 Coeff: -0.219D-02 0.572D-01 0.613D-01 0.827D-01 0.378D+00 0.423D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.74D-08 MaxDP=6.20D-06 DE=-9.02D-09 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.81D-08 CP: 1.00D+00 1.00D+00 5.42D-01 4.68D-01 8.10D-01 CP: 5.37D-01 E= -2369.92569782960 Delta-E= -0.000000006321 Rises=F Damp=F DIIS: error= 5.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569782960 IErMin= 7 ErrMin= 5.63D-07 ErrMax= 5.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-10 BMatP= 6.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-03 0.202D-01 0.218D-01 0.333D-01 0.195D+00 0.269D+00 Coeff-Com: 0.462D+00 Coeff: -0.935D-03 0.202D-01 0.218D-01 0.333D-01 0.195D+00 0.269D+00 Coeff: 0.462D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.11D-08 MaxDP=3.83D-06 DE=-6.32D-09 OVMax= 6.05D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 1.00D+00 1.00D+00 5.43D-01 4.69D-01 8.09D-01 CP: 5.72D-01 7.02D-01 E= -2369.92569782999 Delta-E= -0.000000000392 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92569782999 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-11 BMatP= 3.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.343D-03 0.612D-02 0.672D-02 0.118D-01 0.809D-01 0.123D+00 Coeff-Com: 0.316D+00 0.456D+00 Coeff: -0.343D-03 0.612D-02 0.672D-02 0.118D-01 0.809D-01 0.123D+00 Coeff: 0.316D+00 0.456D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.06D-06 DE=-3.92D-10 OVMax= 2.94D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 6.09D-09 CP: 1.00D+00 1.00D+00 5.42D-01 4.70D-01 8.15D-01 CP: 5.73D-01 7.42D-01 5.65D-01 E= -2369.92569783003 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 9.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92569783003 IErMin= 9 ErrMin= 9.93D-08 ErrMax= 9.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 6.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.145D-02 0.170D-02 0.369D-02 0.297D-01 0.489D-01 Coeff-Com: 0.164D+00 0.344D+00 0.406D+00 Coeff: -0.117D-03 0.145D-02 0.170D-02 0.369D-02 0.297D-01 0.489D-01 Coeff: 0.164D+00 0.344D+00 0.406D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.51D-09 MaxDP=4.77D-07 DE=-3.55D-11 OVMax= 1.21D-06 SCF Done: E(RB97D) = -2369.92569783 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0032 KE= 2.362362130821D+03 PE=-1.602532327790D+04 EE= 6.060171563879D+03 Leave Link 502 at Thu Jun 30 23:53:02 2016, MaxMem= 2147483648 cpu: 1670.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:53:03 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:53:03 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:53:40 2016, MaxMem= 2147483648 cpu: 292.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 9.58463389D-05 1.38694478D-04-4.29464594D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000026973 0.000000930 0.000002720 2 15 0.000028171 0.000004668 -0.000022823 3 6 0.000028760 0.000023919 0.000019991 4 6 0.000025895 0.000033020 -0.000004590 5 6 -0.000023686 -0.000016414 0.000009465 6 1 -0.000006502 0.000009507 -0.000003609 7 6 -0.000018634 0.000018816 -0.000006468 8 6 0.000026468 -0.000009049 -0.000016563 9 1 -0.000000711 -0.000003503 0.000008438 10 6 -0.000007428 -0.000028841 0.000024953 11 6 -0.000019862 -0.000001073 -0.000001281 12 1 0.000000126 -0.000001904 -0.000001616 13 6 -0.000024443 0.000008846 -0.000000940 14 1 -0.000003351 -0.000004383 -0.000010631 15 6 -0.000003749 -0.000002096 0.000008296 16 6 -0.000006652 0.000041363 -0.000002137 17 6 0.000023024 -0.000021364 -0.000030369 18 1 0.000003750 0.000005430 -0.000005772 19 6 -0.000012695 0.000008057 0.000046138 20 6 0.000002494 0.000031132 -0.000018661 21 1 0.000002216 0.000001812 0.000009941 22 6 0.000011388 -0.000024412 -0.000000463 23 6 0.000020112 -0.000020264 0.000005471 24 1 0.000002058 0.000005895 -0.000001028 25 6 -0.000005854 -0.000004215 -0.000008806 26 1 0.000011886 -0.000015665 0.000000352 27 6 -0.000014110 0.000018741 -0.000020480 28 6 -0.000024013 -0.000016039 -0.000021942 29 6 0.000022462 0.000009601 0.000012486 30 1 0.000006523 -0.000010900 -0.000003450 31 6 0.000023606 -0.000013673 -0.000004867 32 6 -0.000023843 0.000001080 -0.000006445 33 1 0.000000162 0.000004132 0.000007493 34 6 0.000010196 0.000022350 0.000004762 35 6 0.000016018 -0.000003533 0.000003765 36 1 -0.000009947 -0.000007381 0.000006318 37 6 0.000006860 -0.000024974 0.000004395 38 1 0.000000358 0.000001899 -0.000008115 39 6 -0.000028561 0.000020412 -0.000003209 40 6 0.000011979 -0.000051549 -0.000010401 41 6 -0.000016384 0.000023371 -0.000029093 42 1 -0.000003393 -0.000005796 -0.000005741 43 6 0.000008436 -0.000004167 0.000048692 44 6 0.000005733 -0.000034749 -0.000014616 45 1 -0.000000646 -0.000000427 0.000009159 46 6 -0.000007092 0.000021290 0.000026517 47 6 -0.000011693 0.000024661 0.000007781 48 1 -0.000000049 -0.000006686 -0.000003894 49 6 0.000012548 -0.000017356 0.000005296 50 1 -0.000006779 -0.000002087 0.000011995 51 14 0.000003165 0.000026236 0.000003810 52 1 0.000000499 0.000000013 -0.000000773 53 1 -0.000000032 -0.000009391 0.000008097 54 1 0.000001138 -0.000012411 0.000005502 55 1 -0.000001125 -0.000010071 0.000008389 56 1 -0.000004117 -0.000001461 -0.000005538 57 1 -0.000000347 0.000002756 0.000008652 58 1 0.000008415 -0.000003592 -0.000000620 59 1 -0.000007135 0.000000373 -0.000010294 60 1 0.000001319 0.000011197 0.000003552 61 1 -0.000010803 -0.000002837 0.000003200 62 1 -0.000003237 -0.000007317 -0.000007114 63 1 0.000016488 0.000005814 0.000003127 64 1 -0.000006849 0.000002475 -0.000000852 65 1 0.000006913 0.000002025 -0.000011260 66 1 0.000005230 0.000009983 -0.000007444 67 1 -0.000013785 -0.000002121 0.000001290 68 6 0.000004793 -0.000004761 0.000000287 69 1 -0.000005440 0.000012454 0.000003345 70 1 0.000003259 -0.000002403 0.000002094 71 1 -0.000008480 0.000002839 -0.000008211 72 6 -0.000005376 0.000002608 0.000001329 73 1 0.000005872 -0.000012077 0.000003649 74 1 -0.000003730 0.000002415 0.000002058 75 1 0.000008288 -0.000003294 -0.000008269 76 6 0.000004856 -0.000005283 -0.000006181 77 1 0.000011791 -0.000003302 -0.000004903 78 1 -0.000001721 0.000002572 0.000009147 79 1 -0.000005108 0.000005809 -0.000005088 80 6 -0.000003485 0.000006573 -0.000006244 81 1 0.000001836 -0.000002860 0.000009265 82 1 0.000005380 -0.000006506 -0.000005268 83 1 -0.000012649 0.000005116 -0.000005148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051549 RMS 0.000013432 Leave Link 716 at Thu Jun 30 23:53:40 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077655 RMS 0.000014933 Search for a local minimum. Step number 26 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14933D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 DE= -2.67D-06 DEPred=-1.48D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 4.8858D-01 7.3363D-02 Trust test= 1.80D+00 RLast= 2.45D-02 DXMaxT set to 2.91D-01 ITU= 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 Eigenvalues --- 0.00027 0.00248 0.00436 0.00445 0.00457 Eigenvalues --- 0.00464 0.00469 0.00478 0.00484 0.00490 Eigenvalues --- 0.00505 0.00521 0.01084 0.01149 0.01171 Eigenvalues --- 0.01252 0.01255 0.01262 0.01290 0.01307 Eigenvalues --- 0.01318 0.01388 0.01411 0.01417 0.01439 Eigenvalues --- 0.01453 0.01612 0.01704 0.01769 0.01827 Eigenvalues --- 0.01881 0.01893 0.01925 0.01958 0.02027 Eigenvalues --- 0.02031 0.02036 0.02037 0.02038 0.02040 Eigenvalues --- 0.02041 0.02053 0.02058 0.02061 0.02079 Eigenvalues --- 0.02083 0.02108 0.02333 0.03455 0.03524 Eigenvalues --- 0.05486 0.06077 0.06779 0.06862 0.06879 Eigenvalues --- 0.06921 0.06990 0.07003 0.07004 0.07013 Eigenvalues --- 0.07027 0.07032 0.07044 0.07067 0.07085 Eigenvalues --- 0.07091 0.07095 0.07099 0.07105 0.07111 Eigenvalues --- 0.07125 0.07160 0.07164 0.07169 0.07206 Eigenvalues --- 0.07267 0.07949 0.09776 0.11931 0.13625 Eigenvalues --- 0.13730 0.14039 0.14519 0.14714 0.15883 Eigenvalues --- 0.15953 0.15978 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16005 Eigenvalues --- 0.16009 0.16012 0.16017 0.16027 0.16039 Eigenvalues --- 0.16047 0.16088 0.16118 0.16170 0.16246 Eigenvalues --- 0.16488 0.16709 0.20352 0.21164 0.21377 Eigenvalues --- 0.21494 0.22652 0.22940 0.23151 0.23460 Eigenvalues --- 0.23471 0.23479 0.23486 0.23490 0.23545 Eigenvalues --- 0.23708 0.24600 0.24905 0.24915 0.24921 Eigenvalues --- 0.24955 0.24978 0.24997 0.25000 0.25003 Eigenvalues --- 0.25123 0.25296 0.26094 0.26264 0.26733 Eigenvalues --- 0.28915 0.28972 0.29596 0.30051 0.30064 Eigenvalues --- 0.30095 0.30183 0.30221 0.30238 0.30386 Eigenvalues --- 0.30461 0.30505 0.31390 0.32824 0.33137 Eigenvalues --- 0.33162 0.33174 0.33183 0.33213 0.33251 Eigenvalues --- 0.33276 0.33289 0.33319 0.33366 0.33375 Eigenvalues --- 0.33390 0.33400 0.33408 0.33416 0.33421 Eigenvalues --- 0.33424 0.33429 0.33431 0.33432 0.33439 Eigenvalues --- 0.33456 0.33462 0.33471 0.33478 0.33496 Eigenvalues --- 0.33503 0.33505 0.33509 0.33568 0.33618 Eigenvalues --- 0.33852 0.33980 0.34015 0.34234 0.34480 Eigenvalues --- 0.34484 0.34488 0.34526 0.34551 0.34565 Eigenvalues --- 0.34579 0.34835 0.35291 0.36142 0.37378 Eigenvalues --- 0.37751 0.38865 0.39242 0.39721 0.40590 Eigenvalues --- 0.41523 0.41938 0.42216 0.42446 0.43030 Eigenvalues --- 0.43736 0.43820 0.44238 0.44488 0.44755 Eigenvalues --- 0.44803 0.44955 0.45070 0.45168 0.45501 Eigenvalues --- 0.45942 0.47738 0.49683 0.56644 0.59433 Eigenvalues --- 0.66962 0.77016 0.80263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.87403211D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.03D-06 SmlDif= 1.00D-05 RMS Error= 0.4032833660D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.96773 0.24213 -0.29101 -0.00713 0.08828 Iteration 1 RMS(Cart)= 0.00239692 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50510 -0.00003 0.00005 -0.00003 0.00001 3.50511 R2 3.54481 0.00001 0.00002 0.00000 0.00002 3.54483 R3 4.41659 -0.00001 -0.00002 -0.00004 -0.00006 4.41653 R4 3.50505 0.00001 0.00007 0.00001 0.00008 3.50513 R5 3.54486 -0.00003 -0.00000 -0.00007 -0.00007 3.54479 R6 4.41661 -0.00002 0.00001 -0.00011 -0.00010 4.41651 R7 2.68443 -0.00003 0.00005 -0.00002 0.00003 2.68446 R8 2.68153 -0.00006 -0.00006 -0.00008 -0.00014 2.68139 R9 2.64758 -0.00002 -0.00003 -0.00005 -0.00008 2.64749 R10 2.86138 -0.00001 -0.00003 -0.00004 -0.00008 2.86130 R11 2.06170 -0.00001 0.00000 -0.00001 -0.00001 2.06169 R12 2.63979 0.00001 0.00003 0.00003 0.00005 2.63984 R13 2.64232 -0.00002 -0.00003 -0.00004 -0.00007 2.64225 R14 2.85682 -0.00000 -0.00002 -0.00003 -0.00005 2.85677 R15 2.06180 -0.00001 0.00000 -0.00001 -0.00001 2.06179 R16 2.64541 0.00001 0.00003 0.00003 0.00005 2.64547 R17 2.86287 0.00001 0.00002 0.00000 0.00002 2.86289 R18 2.07569 0.00000 -0.00000 0.00002 0.00001 2.07570 R19 2.07298 -0.00001 0.00000 -0.00000 0.00000 2.07298 R20 2.07669 -0.00001 0.00002 -0.00003 -0.00001 2.07668 R21 2.07317 -0.00001 -0.00003 -0.00003 -0.00006 2.07311 R22 2.07352 -0.00001 0.00002 -0.00002 -0.00001 2.07352 R23 2.07792 -0.00000 0.00000 0.00001 0.00001 2.07793 R24 2.70651 -0.00002 -0.00000 -0.00001 -0.00001 2.70650 R25 2.70440 0.00003 0.00003 0.00004 0.00007 2.70447 R26 2.63383 0.00001 0.00003 0.00004 0.00007 2.63389 R27 2.85845 -0.00001 -0.00002 -0.00005 -0.00007 2.85838 R28 2.06066 -0.00001 0.00000 -0.00001 -0.00001 2.06065 R29 2.65000 -0.00004 -0.00003 -0.00009 -0.00012 2.64988 R30 2.63085 0.00000 0.00001 0.00003 0.00004 2.63089 R31 2.85278 0.00000 -0.00002 -0.00001 -0.00003 2.85274 R32 2.06033 -0.00001 0.00000 -0.00001 -0.00001 2.06032 R33 2.65636 -0.00003 -0.00003 -0.00007 -0.00010 2.65626 R34 2.86160 -0.00001 -0.00003 -0.00003 -0.00006 2.86153 R35 2.07491 0.00000 0.00003 0.00002 0.00005 2.07496 R36 2.07335 -0.00001 0.00000 -0.00002 -0.00002 2.07333 R37 2.07611 -0.00001 -0.00001 -0.00003 -0.00004 2.07607 R38 2.06600 -0.00002 -0.00002 -0.00004 -0.00006 2.06594 R39 2.07697 -0.00001 0.00001 -0.00001 0.00001 2.07698 R40 2.07254 -0.00001 0.00001 -0.00001 0.00000 2.07254 R41 2.68440 -0.00001 0.00006 0.00001 0.00007 2.68447 R42 2.68147 -0.00001 -0.00004 -0.00004 -0.00008 2.68139 R43 2.64757 -0.00002 -0.00003 -0.00005 -0.00008 2.64749 R44 2.86137 -0.00001 -0.00004 -0.00003 -0.00007 2.86131 R45 2.06170 -0.00001 0.00000 -0.00001 -0.00001 2.06169 R46 2.63981 -0.00001 0.00002 0.00001 0.00003 2.63984 R47 2.64233 -0.00003 -0.00004 -0.00005 -0.00009 2.64224 R48 2.85682 0.00000 -0.00002 -0.00003 -0.00004 2.85677 R49 2.06180 -0.00001 0.00000 -0.00001 -0.00001 2.06179 R50 2.64542 0.00000 0.00003 0.00002 0.00005 2.64547 R51 2.86290 -0.00000 0.00001 -0.00001 -0.00000 2.86290 R52 2.07571 -0.00001 -0.00001 -0.00000 -0.00001 2.07570 R53 2.07299 -0.00001 0.00001 -0.00001 -0.00000 2.07299 R54 2.07669 -0.00001 0.00001 -0.00003 -0.00002 2.07667 R55 2.07316 -0.00001 -0.00002 -0.00003 -0.00005 2.07311 R56 2.07352 -0.00001 0.00002 -0.00002 -0.00001 2.07352 R57 2.07793 -0.00001 -0.00000 -0.00000 -0.00000 2.07793 R58 2.70650 -0.00002 0.00003 -0.00004 -0.00002 2.70649 R59 2.70450 -0.00007 -0.00002 -0.00006 -0.00007 2.70443 R60 2.63382 0.00002 0.00003 0.00005 0.00008 2.63390 R61 2.85845 -0.00000 -0.00002 -0.00005 -0.00007 2.85839 R62 2.06066 -0.00001 0.00000 -0.00001 -0.00001 2.06065 R63 2.64998 -0.00003 -0.00002 -0.00007 -0.00010 2.64988 R64 2.63085 0.00001 0.00002 0.00003 0.00005 2.63090 R65 2.85277 0.00001 -0.00003 -0.00000 -0.00003 2.85274 R66 2.06033 -0.00001 0.00000 -0.00001 -0.00001 2.06032 R67 2.65636 -0.00003 -0.00003 -0.00007 -0.00011 2.65626 R68 2.86161 -0.00001 -0.00002 -0.00006 -0.00009 2.86152 R69 2.07491 0.00000 0.00002 0.00003 0.00005 2.07497 R70 2.07335 -0.00001 0.00000 -0.00002 -0.00002 2.07333 R71 2.07611 -0.00001 -0.00001 -0.00003 -0.00004 2.07607 R72 2.06599 -0.00000 0.00001 -0.00005 -0.00004 2.06595 R73 2.07696 -0.00000 0.00000 0.00001 0.00001 2.07697 R74 2.07254 -0.00001 0.00001 -0.00001 -0.00000 2.07254 R75 2.08075 -0.00001 0.00001 -0.00001 0.00000 2.08075 R76 2.07483 -0.00001 0.00000 -0.00000 -0.00000 2.07483 R77 2.07461 -0.00001 0.00001 -0.00002 -0.00001 2.07460 R78 2.08075 -0.00001 0.00001 -0.00001 -0.00000 2.08075 R79 2.07483 -0.00001 0.00000 -0.00000 -0.00000 2.07483 R80 2.07461 -0.00001 0.00001 -0.00002 -0.00001 2.07460 R81 2.07981 -0.00001 0.00001 -0.00001 0.00000 2.07981 R82 2.07286 -0.00001 0.00001 -0.00002 -0.00000 2.07286 R83 2.07613 -0.00001 -0.00000 -0.00001 -0.00002 2.07611 R84 2.07287 -0.00001 0.00001 -0.00002 -0.00001 2.07286 R85 2.07612 -0.00001 -0.00000 -0.00001 -0.00002 2.07611 R86 2.07981 -0.00001 0.00001 -0.00001 0.00000 2.07981 A1 1.86243 0.00000 0.00011 -0.00002 0.00009 1.86252 A2 1.89200 -0.00006 -0.00020 -0.00022 -0.00041 1.89159 A3 1.33275 0.00005 0.00009 0.00036 0.00045 1.33320 A4 1.86251 -0.00004 -0.00003 0.00000 -0.00003 1.86248 A5 1.89185 -0.00002 -0.00017 -0.00017 -0.00034 1.89151 A6 1.33292 0.00001 -0.00001 0.00019 0.00019 1.33311 A7 2.08116 0.00006 0.00003 0.00022 0.00025 2.08141 A8 2.11660 -0.00008 -0.00000 -0.00017 -0.00018 2.11642 A9 2.07592 0.00002 -0.00000 0.00004 0.00004 2.07596 A10 2.08338 -0.00001 -0.00001 -0.00003 -0.00004 2.08335 A11 2.14020 -0.00002 -0.00001 -0.00006 -0.00007 2.14012 A12 2.05950 0.00003 0.00002 0.00009 0.00012 2.05962 A13 2.06925 0.00000 0.00000 0.00003 0.00003 2.06928 A14 2.13330 0.00000 0.00001 0.00001 0.00002 2.13332 A15 2.08049 -0.00001 -0.00001 -0.00004 -0.00005 2.08044 A16 2.05333 -0.00000 -0.00001 -0.00001 -0.00002 2.05331 A17 2.11561 -0.00000 -0.00001 -0.00000 -0.00001 2.11559 A18 2.11425 0.00000 0.00002 0.00001 0.00003 2.11428 A19 2.07953 0.00001 0.00001 0.00001 0.00002 2.07955 A20 2.13493 -0.00001 -0.00000 0.00000 -0.00000 2.13493 A21 2.06869 0.00000 -0.00000 -0.00001 -0.00001 2.06867 A22 2.08289 -0.00000 0.00001 -0.00002 -0.00001 2.08288 A23 2.14120 -0.00004 0.00004 -0.00000 0.00004 2.14124 A24 2.05897 0.00004 -0.00005 0.00002 -0.00002 2.05894 A25 1.95522 0.00000 0.00002 0.00001 0.00003 1.95525 A26 1.92460 0.00000 0.00001 0.00001 0.00001 1.92461 A27 1.94033 -0.00000 -0.00000 0.00003 0.00003 1.94036 A28 1.88863 -0.00000 -0.00001 -0.00002 -0.00004 1.88859 A29 1.85778 -0.00000 0.00000 -0.00001 -0.00001 1.85777 A30 1.89473 -0.00000 -0.00001 -0.00002 -0.00003 1.89470 A31 1.95923 0.00001 0.00003 0.00006 0.00008 1.95931 A32 1.92513 -0.00000 -0.00004 -0.00002 -0.00005 1.92508 A33 1.94949 -0.00001 0.00002 -0.00008 -0.00006 1.94943 A34 1.88551 0.00000 -0.00004 0.00002 -0.00002 1.88550 A35 1.86348 -0.00001 0.00004 -0.00003 0.00001 1.86348 A36 1.87744 0.00001 -0.00001 0.00005 0.00004 1.87749 A37 2.02078 -0.00005 -0.00011 -0.00011 -0.00023 2.02055 A38 2.19310 0.00006 0.00012 0.00013 0.00025 2.19335 A39 2.06831 -0.00001 -0.00001 -0.00002 -0.00003 2.06828 A40 2.08872 0.00000 -0.00000 -0.00003 -0.00004 2.08869 A41 2.13194 0.00001 0.00004 0.00015 0.00019 2.13213 A42 2.06232 -0.00001 -0.00004 -0.00011 -0.00015 2.06216 A43 2.06982 -0.00000 0.00000 -0.00003 -0.00003 2.06979 A44 2.13341 0.00001 0.00001 0.00005 0.00006 2.13347 A45 2.07996 -0.00000 -0.00001 -0.00002 -0.00003 2.07993 A46 2.05733 -0.00000 -0.00001 -0.00002 -0.00003 2.05729 A47 2.10491 0.00001 0.00004 0.00005 0.00009 2.10501 A48 2.12086 -0.00001 -0.00003 -0.00003 -0.00006 2.12080 A49 2.07909 -0.00001 -0.00001 -0.00002 -0.00002 2.07906 A50 2.13988 0.00001 0.00002 0.00001 0.00002 2.13991 A51 2.06421 -0.00000 -0.00001 0.00001 0.00000 2.06421 A52 2.07742 -0.00000 0.00000 0.00001 0.00002 2.07744 A53 2.16649 0.00004 0.00001 0.00011 0.00012 2.16661 A54 2.03758 -0.00004 -0.00002 -0.00011 -0.00013 2.03746 A55 1.94260 -0.00000 -0.00006 -0.00004 -0.00010 1.94250 A56 1.92536 -0.00000 -0.00001 -0.00001 -0.00002 1.92534 A57 1.93520 0.00001 0.00006 0.00013 0.00018 1.93538 A58 1.89071 0.00000 0.00001 0.00003 0.00004 1.89074 A59 1.86553 -0.00001 -0.00002 -0.00008 -0.00010 1.86543 A60 1.90272 -0.00000 0.00002 -0.00002 0.00000 1.90272 A61 1.97400 0.00001 0.00003 0.00006 0.00010 1.97410 A62 1.92696 0.00000 0.00000 0.00006 0.00006 1.92702 A63 1.91834 -0.00001 0.00000 -0.00003 -0.00003 1.91831 A64 1.85591 -0.00000 -0.00000 -0.00002 -0.00002 1.85589 A65 1.89477 0.00000 -0.00001 -0.00001 -0.00002 1.89475 A66 1.89117 -0.00000 -0.00003 -0.00007 -0.00009 1.89108 A67 2.08123 0.00002 -0.00003 0.00020 0.00017 2.08139 A68 2.11656 -0.00001 0.00005 -0.00016 -0.00011 2.11645 A69 2.07598 -0.00001 -0.00004 0.00000 -0.00003 2.07595 A70 2.08337 0.00000 0.00001 -0.00002 -0.00001 2.08335 A71 2.14015 -0.00001 -0.00000 -0.00000 -0.00001 2.14014 A72 2.05957 0.00000 -0.00001 0.00003 0.00002 2.05959 A73 2.06926 0.00000 -0.00000 0.00002 0.00002 2.06928 A74 2.13328 0.00001 0.00001 0.00003 0.00004 2.13332 A75 2.08050 -0.00001 -0.00001 -0.00005 -0.00006 2.08044 A76 2.05334 -0.00000 -0.00002 -0.00002 -0.00004 2.05331 A77 2.11560 -0.00000 -0.00001 0.00001 0.00000 2.11560 A78 2.11424 0.00000 0.00002 0.00001 0.00004 2.11428 A79 2.07954 -0.00000 -0.00000 0.00001 0.00000 2.07954 A80 2.13492 0.00000 0.00001 0.00000 0.00001 2.13494 A81 2.06869 -0.00000 -0.00001 -0.00001 -0.00002 2.06867 A82 2.08286 0.00000 0.00001 0.00000 0.00002 2.08288 A83 2.14116 0.00002 0.00009 0.00002 0.00011 2.14127 A84 2.05903 -0.00002 -0.00010 -0.00003 -0.00013 2.05891 A85 1.95518 0.00001 -0.00000 0.00006 0.00006 1.95524 A86 1.92462 -0.00000 0.00000 -0.00002 -0.00002 1.92460 A87 1.94032 0.00000 0.00002 0.00005 0.00006 1.94038 A88 1.88864 -0.00000 -0.00001 -0.00005 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-0.00002 -0.00031 -0.00033 -0.00063 1.66468 D11 -0.94744 0.00001 -0.00022 0.00073 0.00051 -0.94693 D12 2.34277 0.00001 -0.00011 0.00042 0.00031 2.34309 D13 -2.35813 0.00001 -0.00016 0.00057 0.00040 -2.35773 D14 0.93208 0.00001 -0.00005 0.00026 0.00020 0.93228 D15 2.57106 0.00004 0.00032 0.00060 0.00092 2.57198 D16 -0.61909 0.00003 0.00016 -0.00007 0.00008 -0.61900 D17 -1.87185 0.00003 0.00014 0.00046 0.00061 -1.87125 D18 1.22118 0.00002 -0.00002 -0.00021 -0.00023 1.22096 D19 -2.81410 -0.00004 -0.00013 0.00014 0.00001 -2.81409 D20 1.66495 -0.00000 -0.00012 0.00005 -0.00007 1.66488 D21 -3.06826 -0.00001 -0.00024 -0.00075 -0.00100 -3.06926 D22 0.05758 0.00000 -0.00022 -0.00026 -0.00048 0.05710 D23 -0.07247 0.00000 -0.00007 -0.00006 -0.00013 -0.07260 D24 3.05337 0.00001 -0.00004 0.00043 0.00039 3.05376 D25 3.05888 0.00002 0.00032 0.00067 0.00099 3.05987 D26 -0.06518 0.00001 0.00024 0.00045 0.00069 -0.06448 D27 0.06616 -0.00001 0.00014 -0.00007 0.00007 0.06622 D28 -3.05790 -0.00001 0.00006 -0.00029 -0.00023 -3.05813 D29 -3.13564 0.00000 -0.00001 0.00015 0.00015 -3.13549 D30 0.02479 -0.00000 -0.00004 0.00015 0.00011 0.02490 D31 0.02098 -0.00001 -0.00003 -0.00032 -0.00035 0.02063 D32 -3.10178 -0.00001 -0.00007 -0.00031 -0.00038 -3.10217 D33 1.29548 -0.00000 -0.00020 -0.00008 -0.00027 1.29521 D34 -2.88313 -0.00000 -0.00019 -0.00009 -0.00029 -2.88342 D35 -0.78071 -0.00000 -0.00021 -0.00009 -0.00030 -0.78101 D36 -1.86165 0.00000 -0.00017 0.00041 0.00024 -1.86142 D37 0.24292 0.00000 -0.00017 0.00039 0.00022 0.24314 D38 2.34534 0.00000 -0.00018 0.00039 0.00021 2.34555 D39 0.02934 -0.00000 0.00008 -0.00010 -0.00002 0.02932 D40 -3.11366 0.00000 0.00008 -0.00001 0.00007 -3.11359 D41 -3.09330 -0.00000 0.00004 -0.00010 -0.00006 -3.09336 D42 0.04688 -0.00000 0.00004 -0.00001 0.00003 0.04691 D43 3.09649 0.00000 -0.00004 0.00001 -0.00003 3.09646 D44 -0.03601 -0.00000 0.00000 -0.00005 -0.00004 -0.03605 D45 -0.04369 -0.00000 -0.00004 -0.00008 -0.00012 -0.04382 D46 3.10700 -0.00000 -0.00000 -0.00013 -0.00014 3.10686 D47 1.59836 0.00000 -0.00035 0.00118 0.00083 1.59919 D48 -2.60000 0.00000 -0.00033 0.00114 0.00081 -2.59919 D49 -0.48807 0.00000 -0.00033 0.00115 0.00082 -0.48725 D50 -1.54469 0.00001 -0.00034 0.00127 0.00093 -1.54376 D51 0.54013 0.00001 -0.00033 0.00123 0.00090 0.54104 D52 2.65206 0.00001 -0.00033 0.00124 0.00091 2.65298 D53 -0.01177 0.00000 -0.00011 0.00013 0.00002 -0.01175 D54 3.11311 0.00001 -0.00003 0.00034 0.00030 3.11342 D55 3.13887 0.00000 -0.00007 0.00008 0.00001 3.13887 D56 -0.01944 0.00001 0.00001 0.00028 0.00029 -0.01915 D57 0.79733 0.00000 -0.00117 0.00033 -0.00084 0.79649 D58 2.90100 0.00001 -0.00123 0.00039 -0.00084 2.90016 D59 -1.29515 0.00001 -0.00125 0.00039 -0.00087 -1.29602 D60 -2.32695 -0.00001 -0.00125 0.00012 -0.00113 -2.32809 D61 -0.22328 -0.00000 -0.00131 0.00018 -0.00113 -0.22442 D62 1.86375 0.00000 -0.00133 0.00018 -0.00116 1.86259 D63 3.05513 0.00000 -0.00004 -0.00022 -0.00027 3.05486 D64 -0.10845 0.00000 0.00002 -0.00023 -0.00021 -0.10866 D65 -0.04122 -0.00000 0.00003 -0.00022 -0.00019 -0.04141 D66 3.07839 -0.00000 0.00009 -0.00023 -0.00014 3.07825 D67 -3.04509 0.00000 -0.00003 0.00027 0.00024 -3.04485 D68 0.16106 0.00000 0.00009 0.00004 0.00013 0.16119 D69 0.04635 0.00000 -0.00011 0.00026 0.00015 0.04650 D70 -3.03067 0.00000 0.00000 0.00003 0.00003 -3.03064 D71 3.14158 0.00000 -0.00002 0.00010 0.00008 -3.14153 D72 0.00094 0.00000 0.00006 0.00008 0.00014 0.00108 D73 0.02110 0.00000 -0.00008 0.00010 0.00002 0.02112 D74 -3.11954 0.00000 -0.00001 0.00009 0.00008 -3.11946 D75 1.16804 -0.00000 0.00055 -0.00009 0.00046 1.16851 D76 -3.01578 0.00000 0.00052 -0.00009 0.00043 -3.01535 D77 -0.90619 0.00000 0.00058 -0.00004 0.00054 -0.90565 D78 -1.99522 -0.00000 0.00061 -0.00009 0.00052 -1.99470 D79 0.10414 -0.00000 0.00058 -0.00009 0.00048 0.10463 D80 2.21374 0.00000 0.00064 -0.00005 0.00059 2.21433 D81 0.03374 0.00000 -0.00004 0.00001 -0.00003 0.03371 D82 -3.09386 0.00000 -0.00003 -0.00008 -0.00011 -3.09397 D83 -3.10690 0.00000 0.00003 0.00000 0.00003 -3.10687 D84 0.04869 0.00000 0.00004 -0.00009 -0.00005 0.04864 D85 3.11617 -0.00000 0.00001 -0.00010 -0.00008 3.11609 D86 -0.02811 -0.00000 -0.00005 0.00003 -0.00002 -0.02813 D87 -0.03955 -0.00000 -0.00000 0.00000 0.00000 -0.03955 D88 3.09936 0.00000 -0.00006 0.00013 0.00006 3.09942 D89 1.26733 0.00000 0.00111 0.00050 0.00161 1.26894 D90 -2.92213 0.00000 0.00108 0.00051 0.00158 -2.92055 D91 -0.80707 0.00000 0.00107 0.00048 0.00155 -0.80551 D92 -1.85976 0.00000 0.00113 0.00040 0.00153 -1.85823 D93 0.23397 0.00000 0.00109 0.00041 0.00150 0.23547 D94 2.34903 0.00000 0.00109 0.00038 0.00147 2.35050 D95 -0.01191 -0.00000 0.00013 -0.00017 -0.00004 -0.01195 D96 3.06984 0.00000 0.00002 0.00005 0.00007 3.06992 D97 3.12703 0.00000 0.00006 -0.00005 0.00002 3.12705 D98 -0.07441 0.00000 -0.00004 0.00018 0.00013 -0.07427 D99 -0.71253 -0.00000 -0.00046 0.00116 0.00071 -0.71183 D100 1.36458 0.00000 -0.00044 0.00122 0.00079 1.36536 D101 -2.83326 0.00000 -0.00046 0.00115 0.00069 -2.83257 D102 2.49228 -0.00000 -0.00035 0.00093 0.00059 2.49286 D103 -1.71380 0.00000 -0.00032 0.00099 0.00067 -1.71313 D104 0.37155 0.00000 -0.00035 0.00092 0.00057 0.37212 D105 -3.06881 -0.00000 -0.00008 -0.00039 -0.00046 -3.06927 D106 0.05744 -0.00000 -0.00020 -0.00026 -0.00046 0.05698 D107 -0.07235 -0.00000 -0.00017 -0.00010 -0.00028 -0.07263 D108 3.05389 -0.00000 -0.00030 0.00002 -0.00027 3.05362 D109 3.05948 0.00000 0.00012 0.00031 0.00044 3.05992 D110 -0.06485 0.00000 0.00021 0.00032 0.00053 -0.06432 D111 0.06607 -0.00000 0.00023 -0.00001 0.00022 0.06629 D112 -3.05826 0.00000 0.00032 -0.00000 0.00031 -3.05795 D113 -3.13557 0.00000 -0.00003 0.00006 0.00002 -3.13555 D114 0.02474 0.00000 -0.00000 0.00012 0.00012 0.02486 D115 0.02066 0.00000 0.00009 -0.00006 0.00002 0.02068 D116 -3.10221 0.00000 0.00011 0.00000 0.00012 -3.10210 D117 1.29519 0.00001 0.00006 0.00036 0.00042 1.29561 D118 -2.88342 0.00000 0.00004 0.00032 0.00037 -2.88305 D119 -0.78098 0.00000 0.00004 0.00030 0.00034 -0.78063 D120 -1.86155 0.00000 -0.00006 0.00048 0.00042 -1.86113 D121 0.24303 0.00000 -0.00008 0.00044 0.00037 0.24340 D122 2.34547 -0.00000 -0.00008 0.00042 0.00034 2.34581 D123 0.02929 0.00000 0.00012 -0.00002 0.00010 0.02939 D124 -3.11358 0.00000 0.00005 -0.00004 0.00001 -3.11356 D125 -3.09347 0.00000 0.00015 0.00004 0.00019 -3.09328 D126 0.04685 0.00000 0.00008 0.00003 0.00010 0.04696 D127 3.09660 -0.00000 -0.00012 -0.00009 -0.00021 3.09639 D128 -0.03592 -0.00000 -0.00006 -0.00010 -0.00016 -0.03608 D129 -0.04373 -0.00000 -0.00005 -0.00007 -0.00012 -0.04385 D130 3.10694 -0.00000 0.00001 -0.00008 -0.00007 3.10687 D131 1.59841 0.00001 -0.00030 0.00122 0.00092 1.59934 D132 -2.59995 0.00000 -0.00029 0.00118 0.00090 -2.59905 D133 -0.48802 0.00000 -0.00029 0.00119 0.00091 -0.48711 D134 -1.54449 0.00001 -0.00037 0.00120 0.00083 -1.54366 D135 0.54033 0.00000 -0.00036 0.00117 0.00081 0.54113 D136 2.65226 0.00000 -0.00036 0.00118 0.00081 2.65307 D137 -0.01179 0.00000 -0.00012 0.00011 -0.00000 -0.01179 D138 3.11336 0.00000 -0.00020 0.00011 -0.00009 3.11327 D139 3.13883 0.00000 -0.00006 0.00010 0.00005 3.13888 D140 -0.01921 0.00000 -0.00014 0.00010 -0.00004 -0.01925 D141 0.79748 -0.00000 -0.00128 0.00014 -0.00114 0.79635 D142 2.90115 0.00000 -0.00132 0.00018 -0.00114 2.90000 D143 -1.29497 -0.00000 -0.00138 0.00017 -0.00121 -1.29618 D144 -2.32707 -0.00000 -0.00119 0.00015 -0.00105 -2.32812 D145 -0.22341 0.00000 -0.00124 0.00019 -0.00105 -0.22446 D146 1.86366 -0.00000 -0.00129 0.00017 -0.00112 1.86254 D147 3.05525 -0.00001 -0.00026 -0.00022 -0.00049 3.05476 D148 -0.10838 -0.00000 -0.00030 0.00006 -0.00024 -0.10861 D149 -0.04146 0.00000 -0.00011 0.00040 0.00028 -0.04118 D150 3.07810 0.00001 -0.00015 0.00068 0.00054 3.07864 D151 -3.04527 0.00001 0.00023 0.00029 0.00052 -3.04475 D152 0.16103 0.00001 0.00027 -0.00024 0.00003 0.16106 D153 0.04656 -0.00000 0.00007 -0.00040 -0.00033 0.04623 D154 -3.03032 -0.00000 0.00011 -0.00093 -0.00083 -3.03114 D155 -3.14156 0.00000 -0.00002 0.00003 0.00001 -3.14155 D156 0.00102 -0.00000 0.00007 -0.00008 -0.00001 0.00101 D157 0.02119 -0.00001 0.00001 -0.00025 -0.00024 0.02095 D158 -3.11942 -0.00001 0.00010 -0.00035 -0.00026 -3.11968 D159 1.16826 -0.00000 0.00052 -0.00028 0.00024 1.16850 D160 -3.01556 -0.00001 0.00047 -0.00028 0.00019 -3.01537 D161 -0.90596 -0.00000 0.00052 -0.00021 0.00031 -0.90566 D162 -1.99504 0.00000 0.00048 0.00001 0.00049 -1.99455 D163 0.10432 -0.00000 0.00044 0.00001 0.00044 0.10477 D164 2.21392 0.00000 0.00048 0.00007 0.00056 2.21448 D165 0.03387 -0.00000 0.00003 -0.00024 -0.00021 0.03366 D166 -3.09378 -0.00000 0.00002 -0.00006 -0.00005 -3.09382 D167 -3.10673 -0.00000 0.00011 -0.00035 -0.00023 -3.10697 D168 0.04880 -0.00000 0.00010 -0.00017 -0.00007 0.04874 D169 3.11597 -0.00000 -0.00007 0.00031 0.00024 3.11621 D170 -0.02827 0.00000 -0.00007 0.00023 0.00016 -0.02812 D171 -0.03970 -0.00000 -0.00006 0.00013 0.00007 -0.03963 D172 3.09924 0.00000 -0.00006 0.00005 -0.00001 3.09923 D173 -2.92146 0.00000 0.00106 0.00035 0.00141 -2.92005 D174 -0.80636 0.00000 0.00108 0.00031 0.00139 -0.80497 D175 1.26804 0.00000 0.00111 0.00033 0.00144 1.26948 D176 0.23459 0.00000 0.00105 0.00053 0.00158 0.23618 D177 2.34970 0.00000 0.00107 0.00049 0.00156 2.35126 D178 -1.85909 0.00000 0.00110 0.00051 0.00161 -1.85748 D179 -0.01191 -0.00000 0.00003 0.00009 0.00011 -0.01180 D180 3.06971 -0.00000 -0.00002 0.00058 0.00056 3.07028 D181 3.12705 0.00000 0.00002 0.00001 0.00003 3.12709 D182 -0.07451 0.00000 -0.00002 0.00050 0.00048 -0.07403 D183 -0.71310 0.00001 -0.00009 0.00128 0.00119 -0.71191 D184 1.36409 0.00000 -0.00010 0.00126 0.00116 1.36525 D185 -2.83378 0.00000 -0.00009 0.00122 0.00113 -2.83265 D186 2.49185 0.00001 -0.00005 0.00076 0.00071 2.49256 D187 -1.71414 0.00000 -0.00006 0.00074 0.00068 -1.71347 D188 0.37117 0.00000 -0.00005 0.00070 0.00064 0.37182 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.011952 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-3.385271D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:53:42 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.88D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732156 0.202429 0.958038 2 15 0 1.732189 -0.202494 0.958187 3 6 0 -3.333380 -0.180359 0.103679 4 6 0 -4.456324 0.661336 0.323943 5 6 0 -5.689529 0.325808 -0.249998 6 1 0 -6.541819 0.984581 -0.077071 7 6 0 -5.865861 -0.830519 -1.013715 8 6 0 -4.766933 -1.681580 -1.165590 9 1 0 -4.888569 -2.612570 -1.721335 10 6 0 -3.511770 -1.388044 -0.619533 11 6 0 -4.385398 1.910271 1.177018 12 1 0 -3.858192 2.727993 0.667214 13 6 0 -2.399107 -2.397904 -0.812710 14 1 0 -1.852737 -2.597283 0.117468 15 6 0 -1.307199 1.980176 0.536354 16 6 0 -0.612185 2.712075 1.552489 17 6 0 -0.164782 4.005253 1.287560 18 1 0 0.362426 4.546370 2.073892 19 6 0 -0.371289 4.629162 0.048845 20 6 0 -1.084212 3.930002 -0.921290 21 1 0 -1.277379 4.405291 -1.883313 22 6 0 -1.567087 2.626304 -0.713907 23 6 0 -0.364862 2.139605 2.930545 24 1 0 0.328235 1.288922 2.890503 25 6 0 -2.407493 2.026811 -1.821744 26 1 0 -2.228480 0.957954 -1.965598 27 6 0 3.333372 0.180337 0.103754 28 6 0 4.456369 -0.661284 0.324078 29 6 0 5.689548 -0.325757 -0.249914 30 1 0 6.541880 -0.984451 -0.076890 31 6 0 5.865804 0.830478 -1.013787 32 6 0 4.766843 1.681487 -1.165695 33 1 0 4.888438 2.612442 -1.721508 34 6 0 3.511710 1.387976 -0.619549 35 6 0 4.385591 -1.910069 1.177389 36 1 0 3.858724 -2.728032 0.667621 37 6 0 2.399098 2.397917 -0.812642 38 1 0 1.852774 2.597298 0.117564 39 6 0 1.307388 -1.980273 0.536580 40 6 0 0.612037 -2.712120 1.552513 41 6 0 0.164656 -4.005287 1.287465 42 1 0 -0.362795 -4.546383 2.073648 43 6 0 0.371442 -4.629186 0.048792 44 6 0 1.084564 -3.930007 -0.921192 45 1 0 1.277845 -4.405243 -1.883218 46 6 0 1.567375 -2.626308 -0.713681 47 6 0 0.364154 -2.139534 2.930423 48 1 0 -0.328980 -1.288892 2.890031 49 6 0 2.407619 -2.026498 -1.821459 50 1 0 2.228225 -0.957689 -1.965236 51 14 0 0.000068 -0.000239 -0.597756 52 1 0 3.477149 -2.132217 -1.591410 53 1 0 2.204814 -2.544775 -2.766501 54 1 0 -2.807253 -3.348906 -1.177380 55 1 0 -1.658386 -2.050975 -1.547608 56 1 0 -3.476996 2.132902 -1.591732 57 1 0 -2.204474 2.545078 -2.766745 58 1 0 5.395666 -2.256738 1.428247 59 1 0 3.838277 -1.722013 2.111587 60 1 0 2.807311 3.348904 -1.177278 61 1 0 1.658314 2.051106 -1.547534 62 1 0 -0.066176 -2.904340 3.588940 63 1 0 1.298226 -1.769128 3.374550 64 1 0 -5.395430 2.257255 1.427606 65 1 0 -3.838322 1.722242 2.111363 66 1 0 0.065255 2.904450 3.589155 67 1 0 -1.299128 1.769296 3.374350 68 6 0 -7.197815 -1.152087 -1.652346 69 1 0 -7.253058 -0.745550 -2.674139 70 1 0 -7.353206 -2.236750 -1.722100 71 1 0 -8.027810 -0.717806 -1.079863 72 6 0 7.197720 1.152031 -1.652503 73 1 0 7.252893 0.745489 -2.674298 74 1 0 7.353116 2.236692 -1.722276 75 1 0 8.027746 0.717748 -1.080068 76 6 0 0.182325 6.007780 -0.219184 77 1 0 1.274870 5.967861 -0.345851 78 1 0 -0.247378 6.440436 -1.130982 79 1 0 -0.021788 6.686707 0.620092 80 6 0 -0.182303 -6.007705 -0.219466 81 1 0 0.247989 -6.440604 -1.130872 82 1 0 0.020951 -6.686569 0.620066 83 1 0 -1.274737 -5.967487 -0.347012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121514 0.0719752 0.0513202 Leave Link 202 at Thu Jun 30 23:53:42 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1617460096 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906303893 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9711156203 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:53:43 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1188029371 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Thu Jun 30 23:55:55 2016, MaxMem= 2147483648 cpu: 1052.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 30 23:55:55 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 0.000017 -0.000065 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jun 30 23:55:58 2016, MaxMem= 2147483648 cpu: 25.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92568880885 DIIS: error= 4.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568880885 IErMin= 1 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-06 BMatP= 5.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.06D-06 MaxDP=1.69D-04 OVMax= 4.43D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.06D-06 CP: 1.00D+00 E= -2369.92569825983 Delta-E= -0.000009450986 Rises=F Damp=F DIIS: error= 3.71D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569825983 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 3.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 5.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02 0.996D+00 Coeff: 0.447D-02 0.996D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=6.59D-05 DE=-9.45D-06 OVMax= 1.37D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 9.81D-01 E= -2369.92569810792 Delta-E= 0.000000151913 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569825983 IErMin= 2 ErrMin= 3.71D-06 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.691D+00 0.311D+00 Coeff: -0.195D-02 0.691D+00 0.311D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=3.99D-05 DE= 1.52D-07 OVMax= 1.15D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.12D-07 CP: 1.00D+00 9.95D-01 4.15D-01 E= -2369.92569829034 Delta-E= -0.000000182418 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569829034 IErMin= 4 ErrMin= 2.95D-06 ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.368D+00 0.220D+00 0.413D+00 Coeff: -0.141D-02 0.368D+00 0.220D+00 0.413D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.16D-05 DE=-1.82D-07 OVMax= 3.48D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.81D-08 CP: 1.00D+00 9.96D-01 4.24D-01 5.25D-01 E= -2369.92569830332 Delta-E= -0.000000012978 Rises=F Damp=F DIIS: error= 6.92D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569830332 IErMin= 5 ErrMin= 6.92D-07 ErrMax= 6.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 1.17D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-03 0.171D+00 0.112D+00 0.275D+00 0.443D+00 Coeff: -0.674D-03 0.171D+00 0.112D+00 0.275D+00 0.443D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=3.94D-06 DE=-1.30D-08 OVMax= 1.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.48D-08 CP: 1.00D+00 9.95D-01 4.23D-01 5.53D-01 5.91D-01 E= -2369.92569830433 Delta-E= -0.000000001018 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569830433 IErMin= 6 ErrMin= 4.07D-07 ErrMax= 4.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03 0.596D-01 0.425D-01 0.127D+00 0.318D+00 0.453D+00 Coeff: -0.260D-03 0.596D-01 0.425D-01 0.127D+00 0.318D+00 0.453D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.03D-06 DE=-1.02D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 9.95D-01 4.21D-01 5.49D-01 6.16D-01 CP: 5.77D-01 E= -2369.92569830447 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569830447 IErMin= 7 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.698D-04 0.117D-01 0.103D-01 0.412D-01 0.153D+00 0.346D+00 Coeff-Com: 0.438D+00 Coeff: -0.698D-04 0.117D-01 0.103D-01 0.412D-01 0.153D+00 0.346D+00 Coeff: 0.438D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.77D-09 MaxDP=6.57D-07 DE=-1.36D-10 OVMax= 1.75D-06 SCF Done: E(RB97D) = -2369.92569830 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0032 KE= 2.362363411868D+03 PE=-1.602553833639D+04 EE= 6.060278110595D+03 Leave Link 502 at Thu Jun 30 23:58:23 2016, MaxMem= 2147483648 cpu: 1144.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Thu Jun 30 23:58:24 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 30 23:58:24 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jun 30 23:59:01 2016, MaxMem= 2147483648 cpu: 289.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-4.37848808D-05-1.91541141D-05-4.29698191D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006154 -0.000004511 0.000006835 2 15 0.000009855 -0.000008596 0.000017330 3 6 0.000024146 -0.000033844 -0.000002294 4 6 -0.000018605 0.000010552 -0.000030570 5 6 -0.000001442 0.000007145 0.000007497 6 1 -0.000004182 0.000005781 -0.000001168 7 6 -0.000011256 -0.000005252 0.000007715 8 6 -0.000000247 0.000002043 -0.000004388 9 1 -0.000001713 -0.000000689 0.000003634 10 6 0.000004307 0.000010758 -0.000007009 11 6 -0.000004376 -0.000010393 0.000017640 12 1 0.000009828 0.000009663 0.000003556 13 6 -0.000006657 0.000020874 -0.000005464 14 1 -0.000006179 -0.000001288 0.000002994 15 6 -0.000006305 -0.000013137 0.000012544 16 6 0.000004240 0.000004262 -0.000035220 17 6 0.000015467 -0.000012479 -0.000002177 18 1 0.000004300 0.000003370 -0.000001596 19 6 -0.000000878 0.000012524 0.000013919 20 6 0.000003593 0.000000332 -0.000008393 21 1 0.000002844 -0.000000143 0.000006287 22 6 -0.000016450 0.000006134 0.000023557 23 6 -0.000015686 0.000016816 0.000007307 24 1 0.000003487 -0.000004912 0.000000492 25 6 0.000005981 0.000018638 -0.000019126 26 1 0.000000166 -0.000000372 0.000005075 27 6 -0.000032686 0.000031370 0.000007701 28 6 0.000019486 -0.000020449 -0.000019344 29 6 0.000000853 -0.000006563 0.000004942 30 1 0.000004137 -0.000005999 -0.000002390 31 6 0.000009861 0.000005734 0.000007601 32 6 0.000000312 -0.000001149 -0.000004737 33 1 0.000001882 0.000001150 0.000003674 34 6 -0.000004528 -0.000015621 -0.000003510 35 6 0.000004580 0.000011950 0.000015041 36 1 -0.000003775 -0.000006729 0.000001375 37 6 0.000011371 -0.000013871 -0.000006614 38 1 0.000004998 0.000003223 0.000003265 39 6 0.000033736 0.000006679 0.000010966 40 6 -0.000002270 -0.000002794 -0.000024778 41 6 -0.000018310 0.000009642 -0.000001607 42 1 -0.000002957 -0.000003998 -0.000001926 43 6 0.000001197 -0.000015496 0.000010959 44 6 -0.000003565 0.000000760 -0.000010193 45 1 -0.000002636 -0.000000774 0.000005441 46 6 0.000013474 -0.000002927 0.000008102 47 6 0.000005708 -0.000014034 0.000009028 48 1 -0.000007423 0.000007055 0.000001291 49 6 -0.000024318 -0.000004784 -0.000024398 50 1 -0.000007392 0.000006502 -0.000001322 51 14 0.000013046 -0.000008752 0.000003341 52 1 0.000003350 -0.000000601 -0.000000454 53 1 0.000001951 -0.000004470 0.000009007 54 1 -0.000002954 -0.000010252 -0.000000062 55 1 0.000004555 0.000004569 0.000004125 56 1 -0.000003446 0.000002401 0.000003932 57 1 -0.000000371 0.000005731 0.000008158 58 1 0.000005624 -0.000004643 -0.000000575 59 1 -0.000002555 -0.000002401 -0.000007201 60 1 0.000003701 0.000010317 0.000000183 61 1 -0.000006407 -0.000000733 0.000006056 62 1 -0.000000303 -0.000009039 -0.000002738 63 1 -0.000003484 0.000000937 -0.000001367 64 1 -0.000005030 0.000004797 0.000000230 65 1 0.000002923 0.000002586 -0.000006838 66 1 -0.000000357 0.000008505 -0.000002658 67 1 0.000002082 -0.000002156 -0.000002715 68 6 0.000017769 0.000005435 -0.000008128 69 1 -0.000009287 0.000008671 0.000003142 70 1 -0.000000325 -0.000000055 0.000003826 71 1 -0.000008399 0.000001336 -0.000003762 72 6 -0.000017366 -0.000005385 -0.000007885 73 1 0.000009171 -0.000008570 0.000003351 74 1 0.000000397 0.000000031 0.000003796 75 1 0.000008163 -0.000001302 -0.000003721 76 6 0.000005747 -0.000022461 -0.000005866 77 1 0.000006377 0.000005190 -0.000002637 78 1 0.000000066 0.000005199 0.000005393 79 1 -0.000003961 0.000006154 -0.000001856 80 6 -0.000006414 0.000022738 -0.000005192 81 1 -0.000000208 -0.000005516 0.000005654 82 1 0.000003560 -0.000006561 -0.000001677 83 1 -0.000007435 -0.000003851 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035220 RMS 0.000009853 Leave Link 716 at Thu Jun 30 23:59:01 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066093 RMS 0.000008420 Search for a local minimum. Step number 27 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .84203D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.74D-07 DEPred=-3.39D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 8.67D-03 DXMaxT set to 2.91D-01 ITU= 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00027 0.00216 0.00376 0.00445 0.00457 Eigenvalues --- 0.00467 0.00470 0.00478 0.00483 0.00484 Eigenvalues --- 0.00497 0.00521 0.01084 0.01156 0.01180 Eigenvalues --- 0.01253 0.01258 0.01270 0.01291 0.01314 Eigenvalues --- 0.01324 0.01398 0.01418 0.01427 0.01440 Eigenvalues --- 0.01492 0.01638 0.01707 0.01791 0.01818 Eigenvalues --- 0.01891 0.01899 0.01936 0.01975 0.02029 Eigenvalues --- 0.02033 0.02037 0.02038 0.02040 0.02041 Eigenvalues --- 0.02048 0.02055 0.02059 0.02072 0.02081 Eigenvalues --- 0.02085 0.02222 0.02533 0.03509 0.03641 Eigenvalues --- 0.05511 0.06003 0.06791 0.06863 0.06894 Eigenvalues --- 0.06940 0.06996 0.07004 0.07005 0.07013 Eigenvalues --- 0.07024 0.07032 0.07042 0.07066 0.07085 Eigenvalues --- 0.07092 0.07095 0.07099 0.07105 0.07117 Eigenvalues --- 0.07138 0.07156 0.07161 0.07168 0.07206 Eigenvalues --- 0.07259 0.08021 0.09837 0.12020 0.13605 Eigenvalues --- 0.13738 0.14125 0.14571 0.14730 0.15883 Eigenvalues --- 0.15955 0.15975 0.15993 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16005 0.16007 Eigenvalues --- 0.16009 0.16013 0.16025 0.16033 0.16041 Eigenvalues --- 0.16047 0.16088 0.16130 0.16184 0.16244 Eigenvalues --- 0.16491 0.16716 0.20407 0.21193 0.21426 Eigenvalues --- 0.21502 0.22654 0.22937 0.23203 0.23460 Eigenvalues --- 0.23471 0.23485 0.23487 0.23490 0.23545 Eigenvalues --- 0.23675 0.24611 0.24905 0.24916 0.24923 Eigenvalues --- 0.24971 0.24979 0.24997 0.25000 0.25010 Eigenvalues --- 0.25113 0.25359 0.26122 0.26551 0.26744 Eigenvalues --- 0.28961 0.29256 0.29809 0.30052 0.30064 Eigenvalues --- 0.30095 0.30183 0.30238 0.30257 0.30401 Eigenvalues --- 0.30504 0.30541 0.31415 0.32991 0.33138 Eigenvalues --- 0.33173 0.33175 0.33183 0.33239 0.33262 Eigenvalues --- 0.33276 0.33286 0.33319 0.33375 0.33384 Eigenvalues --- 0.33390 0.33406 0.33411 0.33416 0.33420 Eigenvalues --- 0.33424 0.33430 0.33432 0.33432 0.33445 Eigenvalues --- 0.33453 0.33463 0.33479 0.33488 0.33496 Eigenvalues --- 0.33505 0.33506 0.33527 0.33606 0.33662 Eigenvalues --- 0.33912 0.33998 0.34017 0.34241 0.34480 Eigenvalues --- 0.34483 0.34488 0.34525 0.34552 0.34565 Eigenvalues --- 0.34579 0.34775 0.35308 0.36169 0.37421 Eigenvalues --- 0.37834 0.39075 0.39236 0.39878 0.40617 Eigenvalues --- 0.41699 0.42072 0.42448 0.42641 0.43707 Eigenvalues --- 0.43736 0.44169 0.44379 0.44565 0.44756 Eigenvalues --- 0.44902 0.44959 0.45073 0.45170 0.45417 Eigenvalues --- 0.46045 0.47264 0.49564 0.58773 0.59513 Eigenvalues --- 0.72297 0.77597 0.79892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.90972823D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.51D-06 SmlDif= 1.00D-05 RMS Error= 0.2241525959D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.83183 0.24641 -0.06542 -0.09572 0.08290 Iteration 1 RMS(Cart)= 0.00077680 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.94D-03 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50511 0.00000 0.00002 -0.00000 0.00002 3.50513 R2 3.54483 -0.00002 -0.00003 -0.00004 -0.00006 3.54477 R3 4.41653 -0.00002 -0.00002 -0.00010 -0.00012 4.41641 R4 3.50513 -0.00000 0.00001 0.00000 0.00001 3.50514 R5 3.54479 -0.00000 0.00001 -0.00001 -0.00001 3.54478 R6 4.41651 -0.00001 -0.00001 -0.00006 -0.00007 4.41644 R7 2.68446 -0.00002 0.00002 -0.00003 -0.00001 2.68445 R8 2.68139 0.00002 -0.00001 0.00000 -0.00000 2.68139 R9 2.64749 -0.00000 -0.00001 -0.00001 -0.00003 2.64747 R10 2.86130 0.00001 -0.00000 0.00001 0.00001 2.86131 R11 2.06169 -0.00000 0.00000 -0.00001 -0.00001 2.06169 R12 2.63984 -0.00001 0.00001 0.00000 0.00001 2.63985 R13 2.64225 -0.00001 -0.00002 -0.00001 -0.00003 2.64222 R14 2.85677 0.00001 -0.00001 0.00001 0.00001 2.85678 R15 2.06179 -0.00000 -0.00000 -0.00001 -0.00001 2.06178 R16 2.64547 -0.00000 0.00001 0.00001 0.00001 2.64548 R17 2.86289 0.00001 -0.00000 0.00003 0.00003 2.86292 R18 2.07570 -0.00001 -0.00001 -0.00000 -0.00001 2.07569 R19 2.07298 -0.00001 -0.00000 -0.00000 -0.00000 2.07298 R20 2.07668 -0.00001 0.00000 -0.00002 -0.00002 2.07666 R21 2.07311 0.00001 -0.00000 -0.00000 -0.00000 2.07311 R22 2.07352 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R23 2.07793 -0.00001 -0.00000 -0.00000 -0.00001 2.07792 R24 2.70650 -0.00003 -0.00002 -0.00003 -0.00005 2.70645 R25 2.70447 -0.00004 -0.00002 -0.00002 -0.00003 2.70444 R26 2.63389 0.00001 0.00001 0.00002 0.00003 2.63393 R27 2.85838 0.00001 -0.00000 0.00001 0.00001 2.85839 R28 2.06065 -0.00000 -0.00000 -0.00000 -0.00001 2.06064 R29 2.64988 -0.00000 -0.00001 -0.00003 -0.00004 2.64984 R30 2.63089 0.00001 0.00001 0.00002 0.00003 2.63092 R31 2.85274 0.00001 -0.00001 0.00002 0.00002 2.85276 R32 2.06032 -0.00000 0.00000 -0.00001 -0.00001 2.06031 R33 2.65626 0.00000 -0.00001 -0.00001 -0.00003 2.65624 R34 2.86153 0.00001 -0.00000 0.00001 0.00001 2.86154 R35 2.07496 -0.00001 0.00000 0.00000 0.00000 2.07496 R36 2.07333 -0.00001 -0.00000 -0.00001 -0.00001 2.07331 R37 2.07607 -0.00000 -0.00000 -0.00001 -0.00001 2.07606 R38 2.06594 -0.00000 -0.00000 -0.00002 -0.00002 2.06592 R39 2.07698 -0.00000 0.00001 -0.00000 0.00000 2.07698 R40 2.07254 -0.00001 -0.00000 -0.00001 -0.00001 2.07253 R41 2.68447 -0.00003 0.00002 -0.00004 -0.00002 2.68445 R42 2.68139 0.00001 -0.00001 0.00001 -0.00001 2.68138 R43 2.64749 -0.00000 -0.00001 -0.00001 -0.00002 2.64747 R44 2.86131 0.00001 -0.00001 0.00001 0.00001 2.86131 R45 2.06169 -0.00000 0.00000 -0.00001 -0.00001 2.06169 R46 2.63984 -0.00000 0.00001 -0.00000 0.00001 2.63985 R47 2.64224 -0.00000 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0.00002 2.85276 R66 2.06032 -0.00000 0.00000 -0.00001 -0.00001 2.06032 R67 2.65626 0.00000 -0.00001 -0.00001 -0.00003 2.65623 R68 2.86152 0.00002 -0.00000 0.00003 0.00002 2.86154 R69 2.07497 -0.00001 0.00000 -0.00001 -0.00000 2.07496 R70 2.07333 -0.00001 -0.00000 -0.00001 -0.00001 2.07332 R71 2.07607 0.00000 -0.00000 -0.00000 -0.00000 2.07606 R72 2.06595 -0.00001 -0.00000 -0.00003 -0.00003 2.06592 R73 2.07697 -0.00000 0.00000 0.00000 0.00000 2.07698 R74 2.07254 -0.00001 0.00000 -0.00001 -0.00001 2.07253 R75 2.08075 -0.00001 -0.00000 -0.00001 -0.00001 2.08074 R76 2.07483 -0.00000 -0.00000 0.00000 -0.00000 2.07483 R77 2.07460 -0.00001 0.00001 -0.00002 -0.00001 2.07458 R78 2.08075 -0.00001 -0.00000 -0.00001 -0.00001 2.08074 R79 2.07483 -0.00000 -0.00000 0.00000 -0.00000 2.07483 R80 2.07460 -0.00001 0.00000 -0.00002 -0.00001 2.07458 R81 2.07981 -0.00000 0.00001 -0.00000 0.00000 2.07981 R82 2.07286 -0.00001 0.00001 -0.00002 -0.00001 2.07285 R83 2.07611 -0.00001 -0.00001 -0.00000 -0.00002 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0.00002 0.00001 0.02491 D31 0.02063 0.00001 0.00008 0.00008 0.00016 0.02078 D32 -3.10217 0.00001 0.00010 0.00009 0.00019 -3.10198 D33 1.29521 0.00001 0.00008 0.00050 0.00058 1.29579 D34 -2.88342 0.00001 0.00007 0.00048 0.00055 -2.88287 D35 -0.78101 0.00000 0.00006 0.00047 0.00053 -0.78048 D36 -1.86142 0.00000 -0.00004 0.00043 0.00040 -1.86102 D37 0.24314 0.00000 -0.00004 0.00041 0.00037 0.24351 D38 2.34555 -0.00000 -0.00005 0.00040 0.00035 2.34590 D39 0.02932 0.00000 0.00004 0.00005 0.00009 0.02940 D40 -3.11359 0.00000 0.00000 0.00006 0.00007 -3.11353 D41 -3.09336 0.00000 0.00006 0.00006 0.00012 -3.09324 D42 0.04691 0.00000 0.00002 0.00008 0.00010 0.04701 D43 3.09646 -0.00000 -0.00004 -0.00008 -0.00011 3.09635 D44 -0.03605 -0.00000 -0.00002 -0.00007 -0.00008 -0.03613 D45 -0.04382 -0.00000 0.00000 -0.00010 -0.00010 -0.04391 D46 3.10686 -0.00000 0.00002 -0.00008 -0.00006 3.10680 D47 1.59919 0.00001 -0.00083 0.00156 0.00073 1.59992 D48 -2.59919 0.00000 -0.00081 0.00152 0.00071 -2.59848 D49 -0.48725 0.00000 -0.00081 0.00152 0.00071 -0.48654 D50 -1.54376 0.00001 -0.00087 0.00158 0.00071 -1.54305 D51 0.54104 0.00000 -0.00085 0.00154 0.00069 0.54173 D52 2.65298 0.00000 -0.00085 0.00154 0.00069 2.65366 D53 -0.01175 -0.00000 -0.00004 0.00002 -0.00002 -0.01176 D54 3.11342 -0.00000 -0.00007 0.00004 -0.00003 3.11339 D55 3.13887 0.00000 -0.00002 0.00003 0.00002 3.13889 D56 -0.01915 -0.00000 -0.00005 0.00005 0.00000 -0.01914 D57 0.79649 -0.00000 -0.00027 -0.00003 -0.00030 0.79619 D58 2.90016 0.00000 -0.00028 0.00002 -0.00027 2.89989 D59 -1.29602 -0.00000 -0.00030 -0.00001 -0.00031 -1.29633 D60 -2.32809 -0.00000 -0.00024 -0.00005 -0.00029 -2.32838 D61 -0.22442 0.00000 -0.00025 -0.00000 -0.00025 -0.22467 D62 1.86259 -0.00000 -0.00027 -0.00003 -0.00029 1.86230 D63 3.05486 0.00000 0.00009 0.00012 0.00020 3.05506 D64 -0.10866 0.00001 0.00018 0.00001 0.00019 -0.10848 D65 -0.04141 0.00001 0.00006 0.00023 0.00029 -0.04112 D66 3.07825 0.00001 0.00016 0.00012 0.00027 3.07853 D67 -3.04485 -0.00000 -0.00014 -0.00008 -0.00023 -3.04507 D68 0.16119 -0.00000 -0.00010 -0.00015 -0.00025 0.16094 D69 0.04650 -0.00001 -0.00012 -0.00020 -0.00032 0.04618 D70 -3.03064 -0.00001 -0.00008 -0.00027 -0.00034 -3.03099 D71 -3.14153 -0.00000 0.00001 -0.00008 -0.00007 3.14159 D72 0.00108 -0.00000 0.00002 -0.00013 -0.00011 0.00097 D73 0.02112 -0.00000 -0.00008 0.00002 -0.00005 0.02107 D74 -3.11946 -0.00001 -0.00007 -0.00002 -0.00009 -3.11955 D75 1.16851 -0.00000 0.00013 -0.00006 0.00007 1.16857 D76 -3.01535 -0.00000 0.00011 -0.00006 0.00005 -3.01530 D77 -0.90565 -0.00000 0.00013 -0.00005 0.00008 -0.90558 D78 -1.99470 0.00000 0.00022 -0.00016 0.00005 -1.99464 D79 0.10463 0.00000 0.00020 -0.00017 0.00004 0.10466 D80 2.21433 0.00000 0.00022 -0.00016 0.00006 2.21439 D81 0.03371 0.00000 -0.00005 -0.00000 -0.00005 0.03366 D82 -3.09397 0.00000 0.00003 0.00010 0.00012 -3.09385 D83 -3.10687 -0.00000 -0.00004 -0.00005 -0.00009 -3.10695 D84 0.04864 0.00000 0.00003 0.00005 0.00008 0.04872 D85 3.11609 -0.00000 0.00003 0.00003 0.00006 3.11615 D86 -0.02813 -0.00000 -0.00001 0.00003 0.00001 -0.02811 D87 -0.03955 -0.00000 -0.00004 -0.00007 -0.00011 -0.03966 D88 3.09942 -0.00000 -0.00008 -0.00007 -0.00016 3.09926 D89 1.26894 0.00000 0.00138 -0.00021 0.00117 1.27011 D90 -2.92055 -0.00000 0.00133 -0.00021 0.00113 -2.91942 D91 -0.80551 0.00000 0.00135 -0.00018 0.00117 -0.80435 D92 -1.85823 0.00000 0.00146 -0.00010 0.00135 -1.85688 D93 0.23547 0.00000 0.00141 -0.00011 0.00130 0.23677 D94 2.35050 0.00001 0.00142 -0.00008 0.00134 2.35185 D95 -0.01195 0.00000 0.00010 0.00008 0.00017 -0.01178 D96 3.06992 0.00000 0.00005 0.00014 0.00019 3.07011 D97 3.12705 0.00000 0.00005 0.00007 0.00013 3.12717 D98 -0.07427 0.00000 0.00001 0.00014 0.00015 -0.07413 D99 -0.71183 0.00000 -0.00021 0.00034 0.00013 -0.71169 D100 1.36536 -0.00000 -0.00022 0.00034 0.00012 1.36548 D101 -2.83257 -0.00000 -0.00021 0.00033 0.00012 -2.83245 D102 2.49286 0.00000 -0.00016 0.00027 0.00011 2.49297 D103 -1.71313 -0.00000 -0.00018 0.00027 0.00010 -1.71303 D104 0.37212 0.00000 -0.00017 0.00027 0.00010 0.37222 D105 -3.06927 0.00000 -0.00004 0.00004 -0.00000 -3.06927 D106 0.05698 0.00000 -0.00007 -0.00002 -0.00009 0.05688 D107 -0.07263 -0.00000 0.00001 -0.00015 -0.00014 -0.07277 D108 3.05362 -0.00000 -0.00003 -0.00021 -0.00024 3.05338 D109 3.05992 -0.00000 0.00007 -0.00009 -0.00002 3.05990 D110 -0.06432 -0.00000 0.00005 -0.00009 -0.00005 -0.06437 D111 0.06629 0.00000 0.00002 0.00009 0.00011 0.06640 D112 -3.05795 -0.00000 0.00000 0.00008 0.00008 -3.05787 D113 -3.13555 0.00000 -0.00002 0.00005 0.00002 -3.13553 D114 0.02486 0.00000 -0.00003 0.00009 0.00006 0.02492 D115 0.02068 0.00000 0.00001 0.00011 0.00011 0.02079 D116 -3.10210 0.00000 0.00001 0.00015 0.00015 -3.10195 D117 1.29561 0.00000 -0.00001 0.00044 0.00043 1.29603 D118 -2.88305 0.00000 -0.00002 0.00042 0.00041 -2.88265 D119 -0.78063 0.00000 -0.00002 0.00041 0.00039 -0.78024 D120 -1.86113 0.00000 -0.00004 0.00038 0.00033 -1.86080 D121 0.24340 0.00000 -0.00005 0.00036 0.00031 0.24371 D122 2.34581 0.00000 -0.00005 0.00035 0.00030 2.34611 D123 0.02939 0.00000 0.00002 0.00004 0.00005 0.02944 D124 -3.11356 0.00000 0.00002 0.00002 0.00004 -3.11353 D125 -3.09328 0.00000 0.00002 0.00008 0.00009 -3.09319 D126 0.04696 0.00000 0.00002 0.00006 0.00008 0.04704 D127 3.09639 -0.00000 0.00000 -0.00009 -0.00008 3.09631 D128 -0.03608 -0.00000 0.00001 -0.00010 -0.00009 -0.03616 D129 -0.04385 -0.00000 0.00000 -0.00007 -0.00007 -0.04392 D130 3.10687 -0.00000 0.00001 -0.00008 -0.00007 3.10680 D131 1.59934 0.00001 -0.00084 0.00157 0.00072 1.60006 D132 -2.59905 0.00000 -0.00082 0.00152 0.00070 -2.59835 D133 -0.48711 0.00000 -0.00082 0.00152 0.00070 -0.48641 D134 -1.54366 0.00001 -0.00084 0.00155 0.00071 -1.54296 D135 0.54113 0.00000 -0.00082 0.00151 0.00069 0.54182 D136 2.65307 0.00000 -0.00082 0.00151 0.00069 2.65376 D137 -0.01179 0.00000 -0.00003 0.00004 0.00000 -0.01178 D138 3.11327 0.00000 -0.00001 0.00004 0.00003 3.11330 D139 3.13888 0.00000 -0.00002 0.00002 0.00000 3.13888 D140 -0.01925 0.00000 -0.00000 0.00003 0.00003 -0.01922 D141 0.79635 -0.00000 -0.00016 -0.00010 -0.00026 0.79608 D142 2.90000 0.00000 -0.00017 -0.00003 -0.00021 2.89980 D143 -1.29618 0.00000 -0.00018 -0.00006 -0.00025 -1.29642 D144 -2.32812 -0.00000 -0.00018 -0.00011 -0.00029 -2.32841 D145 -0.22446 0.00000 -0.00020 -0.00004 -0.00024 -0.22470 D146 1.86254 0.00000 -0.00021 -0.00007 -0.00028 1.86226 D147 3.05476 0.00001 0.00008 0.00025 0.00033 3.05509 D148 -0.10861 0.00000 0.00013 -0.00003 0.00010 -0.10851 D149 -0.04118 -0.00000 -0.00006 -0.00002 -0.00008 -0.04126 D150 3.07864 -0.00001 -0.00001 -0.00030 -0.00032 3.07832 D151 -3.04475 -0.00001 -0.00015 -0.00022 -0.00037 -3.04512 D152 0.16106 0.00000 -0.00004 -0.00004 -0.00008 0.16098 D153 0.04623 0.00000 0.00001 0.00008 0.00009 0.04632 D154 -3.03114 0.00001 0.00012 0.00026 0.00038 -3.03077 D155 -3.14155 -0.00000 0.00002 -0.00007 -0.00004 3.14159 D156 0.00101 -0.00000 0.00005 -0.00005 0.00000 0.00101 D157 0.02095 0.00000 -0.00003 0.00021 0.00018 0.02113 D158 -3.11968 0.00000 0.00001 0.00022 0.00023 -3.11945 D159 1.16850 0.00000 0.00015 -0.00000 0.00014 1.16864 D160 -3.01537 0.00000 0.00014 -0.00001 0.00012 -3.01524 D161 -0.90566 0.00000 0.00015 -0.00000 0.00014 -0.90551 D162 -1.99455 -0.00000 0.00019 -0.00028 -0.00009 -1.99464 D163 0.10477 -0.00000 0.00018 -0.00029 -0.00011 0.10466 D164 2.21448 -0.00000 0.00020 -0.00028 -0.00009 2.21439 D165 0.03366 0.00000 0.00001 0.00006 0.00007 0.03373 D166 -3.09382 0.00000 0.00001 0.00002 0.00003 -3.09379 D167 -3.10697 0.00000 0.00004 0.00008 0.00012 -3.10685 D168 0.04874 0.00000 0.00004 0.00004 0.00008 0.04881 D169 3.11621 -0.00000 -0.00006 -0.00011 -0.00017 3.11604 D170 -0.02812 -0.00000 -0.00006 -0.00000 -0.00006 -0.02818 D171 -0.03963 -0.00000 -0.00006 -0.00007 -0.00013 -0.03976 D172 3.09923 0.00000 -0.00006 0.00004 -0.00002 3.09921 D173 -2.92005 0.00000 0.00137 -0.00017 0.00120 -2.91885 D174 -0.80497 0.00000 0.00139 -0.00016 0.00123 -0.80374 D175 1.26948 0.00000 0.00142 -0.00018 0.00124 1.27072 D176 0.23618 0.00000 0.00137 -0.00021 0.00116 0.23733 D177 2.35126 0.00000 0.00139 -0.00020 0.00119 2.35244 D178 -1.85748 0.00000 0.00142 -0.00022 0.00120 -1.85628 D179 -0.01180 -0.00000 0.00005 -0.00007 -0.00002 -0.01181 D180 3.07028 -0.00001 -0.00004 -0.00023 -0.00028 3.07000 D181 3.12709 0.00000 0.00005 0.00004 0.00009 3.12718 D182 -0.07403 -0.00000 -0.00005 -0.00012 -0.00017 -0.07420 D183 -0.71191 -0.00000 -0.00023 0.00040 0.00018 -0.71174 D184 1.36525 -0.00000 -0.00022 0.00041 0.00019 1.36544 D185 -2.83265 -0.00000 -0.00022 0.00039 0.00017 -2.83249 D186 2.49256 0.00000 -0.00013 0.00058 0.00046 2.49301 D187 -1.71347 0.00001 -0.00012 0.00059 0.00047 -1.71299 D188 0.37182 0.00000 -0.00012 0.00057 0.00045 0.37227 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003941 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.057402D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 30 23:59:04 2016, MaxMem= 2147483648 cpu: 22.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.26D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732151 0.202284 0.958105 2 15 0 1.732133 -0.202224 0.958042 3 6 0 -3.333229 -0.180602 0.103495 4 6 0 -4.456291 0.661011 0.323437 5 6 0 -5.689300 0.325389 -0.250835 6 1 0 -6.541697 0.984078 -0.078145 7 6 0 -5.865347 -0.830970 -1.014579 8 6 0 -4.766361 -1.682007 -1.166044 9 1 0 -4.887804 -2.613067 -1.721706 10 6 0 -3.511367 -1.388373 -0.619634 11 6 0 -4.385742 1.909834 1.176712 12 1 0 -3.858889 2.727839 0.667011 13 6 0 -2.398640 -2.398271 -0.812370 14 1 0 -1.852335 -2.597354 0.117908 15 6 0 -1.307347 1.980094 0.536678 16 6 0 -0.612271 2.711847 1.552837 17 6 0 -0.165180 4.005201 1.288147 18 1 0 0.362033 4.546238 2.074526 19 6 0 -0.371973 4.629334 0.049615 20 6 0 -1.084815 3.930204 -0.920624 21 1 0 -1.278147 4.405650 -1.882532 22 6 0 -1.567327 2.626349 -0.713478 23 6 0 -0.364545 2.139077 2.930701 24 1 0 0.328765 1.288582 2.890275 25 6 0 -2.407474 2.026753 -1.821460 26 1 0 -2.228212 0.957957 -1.965364 27 6 0 3.333215 0.180562 0.103385 28 6 0 4.456255 -0.661065 0.323412 29 6 0 5.689304 -0.325482 -0.250799 30 1 0 6.541679 -0.984180 -0.078033 31 6 0 5.865419 0.830857 -1.014554 32 6 0 4.766472 1.681934 -1.166054 33 1 0 4.887976 2.613000 -1.721693 34 6 0 3.511441 1.388342 -0.619701 35 6 0 4.385663 -1.909855 1.176737 36 1 0 3.859033 -2.727946 0.666945 37 6 0 2.398803 2.398346 -0.812383 38 1 0 1.852467 2.597365 0.117893 39 6 0 1.307244 -1.980026 0.536633 40 6 0 0.612222 -2.711767 1.552844 41 6 0 0.165100 -4.005118 1.288190 42 1 0 -0.362068 -4.546145 2.074606 43 6 0 0.371847 -4.629275 0.049665 44 6 0 1.084742 -3.930205 -0.920580 45 1 0 1.278125 -4.405714 -1.882447 46 6 0 1.567287 -2.626357 -0.713477 47 6 0 0.364655 -2.139030 2.930750 48 1 0 -0.328667 -1.288540 2.890425 49 6 0 2.407616 -2.026900 -1.821401 50 1 0 2.228453 -0.958100 -1.965395 51 14 0 -0.000042 0.000063 -0.597780 52 1 0 3.477136 -2.132797 -1.591377 53 1 0 2.204670 -2.545328 -2.766323 54 1 0 -2.806730 -3.349380 -1.176803 55 1 0 -1.657882 -2.051529 -1.547314 56 1 0 -3.477026 2.132588 -1.591553 57 1 0 -2.204464 2.545138 -2.766392 58 1 0 5.395794 -2.256293 1.427676 59 1 0 3.838248 -1.721909 2.110890 60 1 0 2.806985 3.349461 -1.176695 61 1 0 1.658051 2.051750 -1.547399 62 1 0 -0.065326 -2.903815 3.589507 63 1 0 1.298769 -1.768357 3.374559 64 1 0 -5.395885 2.256407 1.427416 65 1 0 -3.838559 1.721852 2.110994 66 1 0 0.065515 2.903843 3.589428 67 1 0 -1.298615 1.768402 3.374603 68 6 0 -7.197087 -1.152588 -1.653641 69 1 0 -7.251714 -0.746719 -2.675730 70 1 0 -7.352746 -2.237250 -1.722765 71 1 0 -8.027233 -0.717709 -1.081844 72 6 0 7.197198 1.152438 -1.653553 73 1 0 7.251814 0.746668 -2.675680 74 1 0 7.352942 2.237096 -1.722567 75 1 0 8.027298 0.717440 -1.081780 76 6 0 0.181419 6.008078 -0.218276 77 1 0 1.273799 5.968150 -0.346347 78 1 0 -0.249366 6.441293 -1.129292 79 1 0 -0.021582 6.686510 0.621658 80 6 0 -0.181631 -6.007984 -0.218222 81 1 0 0.249556 -6.441467 -1.128920 82 1 0 0.020780 -6.686275 0.621965 83 1 0 -1.273935 -5.967867 -0.346904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121425 0.0719801 0.0513227 Leave Link 202 at Thu Jun 30 23:59:04 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2088094844 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906381098 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0181713747 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Jun 30 23:59:04 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1187342337 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:01:19 2016, MaxMem= 2147483648 cpu: 1068.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:01:19 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000003 -0.000005 -0.000043 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 00:01:22 2016, MaxMem= 2147483648 cpu: 24.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92569672564 DIIS: error= 2.33D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569672564 IErMin= 1 ErrMin= 2.33D-05 ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=9.93D-05 OVMax= 2.04D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.39D-06 CP: 1.00D+00 E= -2369.92569856518 Delta-E= -0.000001839544 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569856518 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-09 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02 0.998D+00 Coeff: 0.196D-02 0.998D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=2.61D-05 DE=-1.84D-06 OVMax= 5.68D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 9.80D-01 E= -2369.92569853459 Delta-E= 0.000000030598 Rises=F Damp=F DIIS: error= 4.25D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569856518 IErMin= 2 ErrMin= 1.55D-06 ErrMax= 4.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-02 0.707D+00 0.296D+00 Coeff: -0.314D-02 0.707D+00 0.296D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=1.80D-05 DE= 3.06D-08 OVMax= 4.65D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.13D-08 CP: 1.00D+00 9.95D-01 3.47D-01 E= -2369.92569857097 Delta-E= -0.000000036382 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569857097 IErMin= 4 ErrMin= 7.28D-07 ErrMax= 7.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 6.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02 0.366D+00 0.197D+00 0.439D+00 Coeff: -0.189D-02 0.366D+00 0.197D+00 0.439D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.25D-08 MaxDP=3.06D-06 DE=-3.64D-08 OVMax= 1.10D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.44D-08 CP: 1.00D+00 9.95D-01 3.62D-01 5.14D-01 E= -2369.92569857227 Delta-E= -0.000000001301 Rises=F Damp=F DIIS: error= 2.62D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569857227 IErMin= 5 ErrMin= 2.62D-07 ErrMax= 2.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 1.38D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.830D-03 0.157D+00 0.945D-01 0.293D+00 0.456D+00 Coeff: -0.830D-03 0.157D+00 0.945D-01 0.293D+00 0.456D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.63D-06 DE=-1.30D-09 OVMax= 4.70D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 9.95D-01 3.59D-01 5.73D-01 5.49D-01 E= -2369.92569857247 Delta-E= -0.000000000205 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569857247 IErMin= 6 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 1.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-03 0.460D-01 0.322D-01 0.132D+00 0.342D+00 0.448D+00 Coeff: -0.263D-03 0.460D-01 0.322D-01 0.132D+00 0.342D+00 0.448D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.79D-09 MaxDP=4.93D-07 DE=-2.05D-10 OVMax= 2.02D-06 SCF Done: E(RB97D) = -2369.92569857 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0032 KE= 2.362363939108D+03 PE=-1.602563287201D+04 EE= 6.060325062959D+03 Leave Link 502 at Fri Jul 1 00:03:26 2016, MaxMem= 2147483648 cpu: 980.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:03:27 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:03:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:04:04 2016, MaxMem= 2147483648 cpu: 288.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.25516815D-05 7.23079142D-05-4.29432778D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000455 0.000007954 0.000007584 2 15 0.000000390 -0.000003263 0.000001504 3 6 0.000022142 -0.000029206 0.000003818 4 6 -0.000025680 0.000013991 -0.000010044 5 6 0.000005057 0.000013394 0.000000381 6 1 -0.000002064 0.000003578 -0.000000827 7 6 0.000001126 -0.000011123 0.000007939 8 6 -0.000010762 0.000000203 -0.000001015 9 1 -0.000002478 0.000000726 0.000001235 10 6 0.000003817 0.000019515 -0.000011241 11 6 0.000000629 -0.000010154 0.000012860 12 1 0.000002187 0.000004817 0.000000313 13 6 -0.000002513 0.000009143 -0.000005116 14 1 -0.000002712 -0.000001436 0.000002097 15 6 -0.000017104 -0.000004698 0.000006817 16 6 0.000011650 -0.000014272 -0.000017366 17 6 0.000009124 0.000001120 0.000006155 18 1 0.000003083 0.000002448 -0.000000486 19 6 -0.000000433 0.000009814 -0.000003386 20 6 -0.000003386 -0.000007843 -0.000003869 21 1 0.000002377 0.000000389 0.000002574 22 6 -0.000001676 0.000007971 0.000011542 23 6 -0.000012517 0.000016238 0.000004967 24 1 0.000005932 -0.000006203 0.000002400 25 6 0.000021623 0.000005057 -0.000016641 26 1 0.000000809 0.000002437 -0.000000022 27 6 -0.000024153 0.000024657 0.000014379 28 6 0.000025112 -0.000014466 -0.000008507 29 6 -0.000004577 -0.000012545 0.000000108 30 1 0.000001958 -0.000003453 -0.000001300 31 6 -0.000001707 0.000010396 0.000008620 32 6 0.000011847 0.000000903 -0.000002966 33 1 0.000002714 -0.000000949 0.000001625 34 6 -0.000005471 -0.000022455 -0.000011017 35 6 -0.000000376 0.000010763 0.000011531 36 1 0.000001118 -0.000003066 0.000000564 37 6 0.000006955 -0.000006155 -0.000006688 38 1 0.000002788 0.000000391 0.000001426 39 6 0.000005166 0.000005641 0.000012415 40 6 -0.000013514 0.000012519 -0.000019647 41 6 -0.000009283 -0.000000632 0.000006241 42 1 -0.000002654 -0.000002466 -0.000000956 43 6 -0.000001384 -0.000009027 -0.000003717 44 6 0.000003529 0.000008136 -0.000003865 45 1 -0.000001677 -0.000000514 0.000002199 46 6 -0.000001435 -0.000008863 0.000016584 47 6 0.000017648 -0.000017354 0.000003095 48 1 -0.000005414 0.000005524 0.000002262 49 6 -0.000009881 -0.000007211 -0.000019932 50 1 0.000001349 -0.000002624 0.000001114 51 14 -0.000009242 -0.000001436 0.000003467 52 1 0.000005973 0.000001395 0.000000372 53 1 0.000001131 -0.000003267 0.000004966 54 1 -0.000003113 -0.000005548 -0.000000981 55 1 0.000002011 0.000003380 0.000004383 56 1 -0.000004834 0.000000174 -0.000000780 57 1 -0.000001413 0.000004021 0.000005440 58 1 0.000003289 -0.000003860 -0.000000778 59 1 -0.000001134 -0.000003383 -0.000005234 60 1 0.000003163 0.000005079 -0.000000236 61 1 -0.000000742 -0.000000960 0.000004746 62 1 0.000000828 -0.000004990 -0.000000729 63 1 -0.000005651 0.000001959 -0.000003265 64 1 -0.000003670 0.000004057 -0.000000692 65 1 0.000000822 0.000002639 -0.000004803 66 1 -0.000000779 0.000004647 -0.000000746 67 1 0.000005155 -0.000001872 -0.000002283 68 6 0.000013054 0.000006068 -0.000006043 69 1 -0.000008997 0.000007467 0.000001717 70 1 -0.000001093 0.000002259 0.000003655 71 1 -0.000006139 0.000000528 -0.000002141 72 6 -0.000012757 -0.000005726 -0.000006096 73 1 0.000008714 -0.000007532 0.000001685 74 1 0.000001188 -0.000002141 0.000003651 75 1 0.000006147 -0.000000456 -0.000002088 76 6 0.000008153 -0.000017102 -0.000000907 77 1 0.000004172 0.000006815 -0.000002250 78 1 0.000002168 0.000003678 0.000002876 79 1 -0.000001843 0.000004103 -0.000000972 80 6 -0.000005856 0.000016086 -0.000001552 81 1 -0.000002275 -0.000003813 0.000002683 82 1 0.000001515 -0.000004613 -0.000000580 83 1 -0.000004770 -0.000005406 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029206 RMS 0.000008006 Leave Link 716 at Fri Jul 1 00:04:04 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027812 RMS 0.000004825 Search for a local minimum. Step number 28 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48252D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.68D-07 DEPred=-1.06D-07 R= 2.53D+00 Trust test= 2.53D+00 RLast= 5.57D-03 DXMaxT set to 2.91D-01 ITU= 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00029 0.00135 0.00285 0.00445 0.00455 Eigenvalues --- 0.00462 0.00470 0.00475 0.00484 0.00486 Eigenvalues --- 0.00503 0.00521 0.01082 0.01158 0.01197 Eigenvalues --- 0.01250 0.01260 0.01273 0.01304 0.01317 Eigenvalues --- 0.01374 0.01399 0.01422 0.01426 0.01444 Eigenvalues --- 0.01487 0.01640 0.01728 0.01791 0.01883 Eigenvalues --- 0.01891 0.01901 0.01960 0.02020 0.02031 Eigenvalues --- 0.02032 0.02037 0.02040 0.02040 0.02043 Eigenvalues --- 0.02046 0.02055 0.02059 0.02073 0.02080 Eigenvalues --- 0.02087 0.02363 0.02890 0.03552 0.03630 Eigenvalues --- 0.05510 0.06133 0.06790 0.06865 0.06898 Eigenvalues --- 0.06935 0.06994 0.07000 0.07004 0.07013 Eigenvalues --- 0.07030 0.07036 0.07055 0.07064 0.07078 Eigenvalues --- 0.07088 0.07095 0.07099 0.07112 0.07120 Eigenvalues --- 0.07137 0.07157 0.07168 0.07171 0.07206 Eigenvalues --- 0.07312 0.08025 0.09870 0.12363 0.13726 Eigenvalues --- 0.13865 0.14016 0.14591 0.15168 0.15942 Eigenvalues --- 0.15950 0.15965 0.15987 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16012 0.16020 0.16033 0.16041 0.16045 Eigenvalues --- 0.16057 0.16113 0.16128 0.16202 0.16315 Eigenvalues --- 0.16507 0.16777 0.20694 0.21356 0.21387 Eigenvalues --- 0.21492 0.22707 0.22943 0.23427 0.23466 Eigenvalues --- 0.23475 0.23484 0.23487 0.23493 0.23550 Eigenvalues --- 0.24021 0.24675 0.24900 0.24916 0.24923 Eigenvalues --- 0.24975 0.24979 0.24997 0.25000 0.25060 Eigenvalues --- 0.25135 0.25299 0.26142 0.26541 0.26810 Eigenvalues --- 0.28941 0.29296 0.29842 0.30052 0.30067 Eigenvalues --- 0.30149 0.30192 0.30238 0.30302 0.30385 Eigenvalues --- 0.30503 0.30551 0.31387 0.33025 0.33133 Eigenvalues --- 0.33147 0.33175 0.33184 0.33217 0.33246 Eigenvalues --- 0.33277 0.33281 0.33320 0.33359 0.33375 Eigenvalues --- 0.33390 0.33396 0.33407 0.33416 0.33416 Eigenvalues --- 0.33423 0.33429 0.33430 0.33432 0.33445 Eigenvalues --- 0.33460 0.33464 0.33480 0.33492 0.33496 Eigenvalues --- 0.33504 0.33507 0.33518 0.33608 0.33673 Eigenvalues --- 0.33727 0.33952 0.34095 0.34247 0.34480 Eigenvalues --- 0.34484 0.34488 0.34525 0.34552 0.34566 Eigenvalues --- 0.34579 0.34755 0.35191 0.36077 0.37397 Eigenvalues --- 0.38020 0.38726 0.39257 0.39701 0.40641 Eigenvalues --- 0.41940 0.42071 0.42517 0.42632 0.43736 Eigenvalues --- 0.43741 0.44204 0.44452 0.44723 0.44842 Eigenvalues --- 0.44904 0.45061 0.45108 0.45170 0.45556 Eigenvalues --- 0.46091 0.46936 0.50178 0.57622 0.60519 Eigenvalues --- 0.72917 0.78076 0.81338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.04379225D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.63D-06 SmlDif= 1.00D-05 RMS Error= 0.2210978501D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.43889 -0.29039 -0.13029 -0.07579 0.05757 Iteration 1 RMS(Cart)= 0.00103302 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 5.79D-03 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50513 -0.00000 0.00001 0.00002 0.00003 3.50516 R2 3.54477 0.00000 -0.00003 -0.00000 -0.00003 3.54474 R3 4.41641 -0.00000 -0.00007 -0.00005 -0.00011 4.41630 R4 3.50514 -0.00001 0.00000 -0.00000 -0.00000 3.50514 R5 3.54478 -0.00000 -0.00001 -0.00002 -0.00003 3.54475 R6 4.41644 -0.00001 -0.00006 -0.00008 -0.00013 4.41630 R7 2.68445 -0.00002 -0.00001 -0.00003 -0.00004 2.68441 R8 2.68139 0.00002 -0.00002 0.00004 0.00002 2.68141 R9 2.64747 0.00001 -0.00003 0.00001 -0.00002 2.64744 R10 2.86131 0.00001 -0.00000 0.00003 0.00003 2.86133 R11 2.06169 -0.00000 -0.00001 -0.00000 -0.00001 2.06167 R12 2.63985 -0.00001 0.00001 -0.00001 0.00000 2.63985 R13 2.64222 0.00001 -0.00003 0.00001 -0.00002 2.64220 R14 2.85678 0.00001 0.00000 0.00002 0.00002 2.85680 R15 2.06178 -0.00000 -0.00001 -0.00000 -0.00001 2.06177 R16 2.64548 -0.00001 0.00001 -0.00001 0.00000 2.64548 R17 2.86292 0.00000 0.00001 0.00002 0.00003 2.86295 R18 2.07569 -0.00000 -0.00001 -0.00000 -0.00001 2.07568 R19 2.07298 -0.00000 -0.00001 0.00000 -0.00000 2.07298 R20 2.07666 -0.00000 -0.00002 -0.00001 -0.00003 2.07663 R21 2.07311 0.00000 -0.00001 0.00000 -0.00000 2.07310 R22 2.07350 -0.00001 -0.00002 -0.00001 -0.00003 2.07347 R23 2.07792 -0.00001 -0.00001 -0.00001 -0.00002 2.07790 R24 2.70645 -0.00001 -0.00004 -0.00002 -0.00005 2.70640 R25 2.70444 0.00000 -0.00001 0.00001 0.00001 2.70444 R26 2.63393 -0.00000 0.00003 0.00001 0.00003 2.63396 R27 2.85839 0.00001 -0.00000 0.00002 0.00002 2.85841 R28 2.06064 -0.00000 -0.00001 -0.00000 -0.00001 2.06063 R29 2.64984 0.00000 -0.00004 -0.00001 -0.00005 2.64979 R30 2.63092 -0.00000 0.00002 0.00001 0.00003 2.63095 R31 2.85276 0.00001 0.00001 0.00002 0.00003 2.85279 R32 2.06031 -0.00000 -0.00001 -0.00000 -0.00001 2.06030 R33 2.65624 0.00001 -0.00003 0.00001 -0.00002 2.65621 R34 2.86154 0.00002 -0.00000 0.00005 0.00005 2.86159 R35 2.07496 -0.00001 0.00000 -0.00001 -0.00001 2.07496 R36 2.07331 -0.00000 -0.00001 -0.00000 -0.00002 2.07330 R37 2.07606 0.00000 -0.00001 0.00000 -0.00001 2.07606 R38 2.06592 0.00000 -0.00002 -0.00002 -0.00004 2.06588 R39 2.07698 -0.00001 -0.00000 0.00000 -0.00000 2.07698 R40 2.07253 -0.00001 -0.00001 -0.00001 -0.00002 2.07252 R41 2.68445 -0.00003 -0.00001 -0.00005 -0.00005 2.68440 R42 2.68138 0.00002 -0.00002 0.00005 0.00003 2.68141 R43 2.64747 0.00001 -0.00003 0.00001 -0.00002 2.64745 R44 2.86131 0.00001 -0.00000 0.00003 0.00003 2.86134 R45 2.06169 -0.00000 -0.00001 -0.00000 -0.00001 2.06167 R46 2.63985 -0.00000 0.00001 -0.00001 0.00000 2.63985 R47 2.64222 0.00001 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0.00021 0.00042 -1.71261 D104 0.37222 0.00000 0.00020 0.00020 0.00040 0.37261 D105 -3.06927 -0.00000 -0.00009 -0.00014 -0.00023 -3.06950 D106 0.05688 -0.00000 -0.00009 -0.00022 -0.00032 0.05657 D107 -0.07277 0.00000 -0.00007 -0.00004 -0.00011 -0.07289 D108 3.05338 0.00000 -0.00007 -0.00013 -0.00020 3.05318 D109 3.05990 -0.00000 0.00007 0.00011 0.00018 3.06008 D110 -0.06437 -0.00000 0.00003 0.00003 0.00005 -0.06432 D111 0.06640 -0.00000 0.00004 0.00000 0.00004 0.06644 D112 -3.05787 -0.00000 -0.00000 -0.00008 -0.00009 -3.05795 D113 -3.13553 0.00000 0.00002 0.00002 0.00004 -3.13549 D114 0.02492 0.00000 0.00004 0.00005 0.00009 0.02501 D115 0.02079 0.00000 0.00002 0.00010 0.00012 0.02092 D116 -3.10195 0.00000 0.00004 0.00013 0.00017 -3.10177 D117 1.29603 -0.00000 0.00022 0.00021 0.00043 1.29646 D118 -2.88265 0.00000 0.00021 0.00021 0.00042 -2.88222 D119 -0.78024 0.00000 0.00020 0.00020 0.00040 -0.77985 D120 -1.86080 -0.00000 0.00022 0.00013 0.00034 -1.86046 D121 0.24371 0.00000 0.00020 0.00013 0.00033 0.24404 D122 2.34611 0.00000 0.00019 0.00012 0.00031 2.34642 D123 0.02944 -0.00000 0.00002 -0.00001 0.00001 0.02945 D124 -3.11353 0.00000 0.00003 0.00002 0.00004 -3.11348 D125 -3.09319 -0.00000 0.00004 0.00002 0.00006 -3.09313 D126 0.04704 -0.00000 0.00005 0.00005 0.00009 0.04713 D127 3.09631 0.00000 -0.00004 -0.00002 -0.00005 3.09625 D128 -0.03616 0.00000 -0.00005 -0.00004 -0.00008 -0.03625 D129 -0.04392 -0.00000 -0.00005 -0.00004 -0.00009 -0.04400 D130 3.10680 -0.00000 -0.00006 -0.00006 -0.00012 3.10668 D131 1.60006 0.00001 -0.00008 0.00239 0.00231 1.60237 D132 -2.59835 0.00000 -0.00008 0.00232 0.00224 -2.59611 D133 -0.48641 0.00000 -0.00008 0.00232 0.00224 -0.48417 D134 -1.54296 0.00001 -0.00007 0.00242 0.00234 -1.54061 D135 0.54182 0.00000 -0.00007 0.00235 0.00228 0.54410 D136 2.65376 0.00000 -0.00007 0.00235 0.00228 2.65604 D137 -0.01178 0.00000 0.00002 0.00004 0.00006 -0.01172 D138 3.11330 0.00000 0.00006 0.00012 0.00018 3.11348 D139 3.13888 0.00000 0.00001 0.00002 0.00003 3.13891 D140 -0.01922 0.00000 0.00005 0.00010 0.00015 -0.01907 D141 0.79608 0.00000 -0.00009 0.00003 -0.00006 0.79602 D142 2.89980 0.00000 -0.00006 0.00007 0.00001 2.89981 D143 -1.29642 0.00000 -0.00008 0.00004 -0.00003 -1.29646 D144 -2.32841 -0.00000 -0.00014 -0.00005 -0.00019 -2.32860 D145 -0.22470 0.00000 -0.00010 -0.00001 -0.00011 -0.22481 D146 1.86226 0.00000 -0.00012 -0.00004 -0.00016 1.86211 D147 3.05509 0.00000 0.00014 0.00017 0.00031 3.05540 D148 -0.10851 0.00000 0.00007 0.00028 0.00036 -0.10816 D149 -0.04126 0.00000 0.00003 0.00017 0.00020 -0.04106 D150 3.07832 0.00000 -0.00004 0.00028 0.00025 3.07857 D151 -3.04512 0.00000 -0.00014 -0.00017 -0.00031 -3.04543 D152 0.16098 -0.00000 -0.00009 -0.00025 -0.00034 0.16065 D153 0.04632 -0.00000 -0.00002 -0.00017 -0.00019 0.04613 D154 -3.03077 -0.00000 0.00003 -0.00025 -0.00022 -3.03098 D155 3.14159 -0.00000 -0.00002 -0.00000 -0.00003 3.14156 D156 0.00101 -0.00000 -0.00002 -0.00007 -0.00009 0.00091 D157 0.02113 -0.00000 0.00004 -0.00011 -0.00008 0.02106 D158 -3.11945 -0.00000 0.00004 -0.00018 -0.00014 -3.11959 D159 1.16864 -0.00000 0.00002 -0.00020 -0.00018 1.16847 D160 -3.01524 -0.00000 0.00001 -0.00021 -0.00020 -3.01544 D161 -0.90551 -0.00000 0.00003 -0.00022 -0.00019 -0.90570 D162 -1.99464 0.00000 -0.00004 -0.00009 -0.00013 -1.99477 D163 0.10466 0.00000 -0.00005 -0.00010 -0.00015 0.10451 D164 2.21439 -0.00000 -0.00003 -0.00011 -0.00014 2.21425 D165 0.03373 0.00000 0.00001 -0.00003 -0.00003 0.03370 D166 -3.09379 0.00000 0.00005 0.00005 0.00009 -3.09370 D167 -3.10685 -0.00000 0.00001 -0.00010 -0.00009 -3.10694 D168 0.04881 -0.00000 0.00005 -0.00002 0.00003 0.04884 D169 3.11604 0.00000 -0.00005 0.00009 0.00003 3.11608 D170 -0.02818 0.00000 0.00000 0.00003 0.00004 -0.02814 D171 -0.03976 -0.00000 -0.00009 0.00001 -0.00009 -0.03984 D172 3.09921 -0.00000 -0.00003 -0.00005 -0.00008 3.09913 D173 -2.91885 0.00000 0.00162 -0.00021 0.00141 -2.91744 D174 -0.80374 0.00000 0.00165 -0.00018 0.00146 -0.80228 D175 1.27072 0.00000 0.00167 -0.00020 0.00147 1.27219 D176 0.23733 0.00000 0.00166 -0.00013 0.00153 0.23886 D177 2.35244 0.00000 0.00169 -0.00010 0.00159 2.35403 D178 -1.85628 0.00000 0.00171 -0.00012 0.00159 -1.85469 D179 -0.01181 -0.00000 0.00000 0.00007 0.00007 -0.01174 D180 3.07000 0.00000 -0.00004 0.00015 0.00010 3.07010 D181 3.12718 -0.00000 0.00006 0.00002 0.00007 3.12725 D182 -0.07420 0.00000 0.00001 0.00009 0.00010 -0.07410 D183 -0.71174 0.00000 0.00028 0.00034 0.00062 -0.71111 D184 1.36544 0.00000 0.00029 0.00035 0.00064 1.36608 D185 -2.83249 0.00000 0.00027 0.00033 0.00060 -2.83189 D186 2.49301 -0.00000 0.00033 0.00026 0.00059 2.49361 D187 -1.71299 -0.00000 0.00033 0.00027 0.00060 -1.71239 D188 0.37227 -0.00000 0.00032 0.00025 0.00057 0.37284 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005794 0.001800 NO RMS Displacement 0.001033 0.001200 YES Predicted change in Energy=-1.036421D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:04:06 2016, MaxMem= 2147483648 cpu: 16.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.37D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732122 0.201963 0.958256 2 15 0 1.732087 -0.201958 0.958222 3 6 0 -3.333032 -0.181177 0.103416 4 6 0 -4.456249 0.660325 0.322855 5 6 0 -5.689007 0.324509 -0.251814 6 1 0 -6.541547 0.983110 -0.079530 7 6 0 -5.864677 -0.831999 -1.015419 8 6 0 -4.765611 -1.683030 -1.166236 9 1 0 -4.886794 -2.614263 -1.721654 10 6 0 -3.510835 -1.389172 -0.619442 11 6 0 -4.386178 1.909136 1.176213 12 1 0 -3.859876 2.727467 0.666478 13 6 0 -2.398002 -2.399103 -0.811517 14 1 0 -1.851799 -2.597714 0.118920 15 6 0 -1.307618 1.979829 0.536834 16 6 0 -0.612851 2.711691 1.553087 17 6 0 -0.166334 4.005310 1.288635 18 1 0 0.360646 4.546421 2.075112 19 6 0 -0.373406 4.629551 0.050237 20 6 0 -1.085971 3.930280 -0.920126 21 1 0 -1.279571 4.405859 -1.881908 22 6 0 -1.567857 2.626168 -0.713229 23 6 0 -0.364821 2.138776 2.930846 24 1 0 0.328829 1.288573 2.890216 25 6 0 -2.407775 2.026476 -1.821368 26 1 0 -2.228362 0.957732 -1.965314 27 6 0 3.332983 0.181206 0.103388 28 6 0 4.456212 -0.660268 0.322855 29 6 0 5.688976 -0.324413 -0.251786 30 1 0 6.541528 -0.982998 -0.079500 31 6 0 5.864638 0.832118 -1.015358 32 6 0 4.765548 1.683112 -1.166216 33 1 0 4.886711 2.614338 -1.721650 34 6 0 3.510759 1.389199 -0.619483 35 6 0 4.386118 -1.909131 1.176137 36 1 0 3.859746 -2.727398 0.666367 37 6 0 2.397847 2.399016 -0.811665 38 1 0 1.851638 2.597689 0.118758 39 6 0 1.307674 -1.979863 0.536843 40 6 0 0.612862 -2.711727 1.553068 41 6 0 0.166383 -4.005356 1.288599 42 1 0 -0.360618 -4.546476 2.075055 43 6 0 0.373512 -4.629594 0.050209 44 6 0 1.086102 -3.930313 -0.920128 45 1 0 1.279737 -4.405885 -1.881907 46 6 0 1.567998 -2.626213 -0.713197 47 6 0 0.364754 -2.138833 2.930819 48 1 0 -0.328855 -1.288599 2.890151 49 6 0 2.407959 -2.026517 -1.821302 50 1 0 2.228739 -0.957718 -1.965087 51 14 0 -0.000040 -0.000051 -0.597596 52 1 0 3.477550 -2.132432 -1.591614 53 1 0 2.204735 -2.544820 -2.766222 54 1 0 -2.805978 -3.350376 -1.175603 55 1 0 -1.657185 -2.052619 -1.546510 56 1 0 -3.477373 2.132162 -1.591609 57 1 0 -2.204693 2.544948 -2.766226 58 1 0 5.396396 -2.255207 1.426969 59 1 0 3.838739 -1.721414 2.110338 60 1 0 2.805726 3.350282 -1.175879 61 1 0 1.657055 2.052366 -1.546602 62 1 0 -0.065139 -2.903633 3.589598 63 1 0 1.298621 -1.767762 3.374809 64 1 0 -5.396463 2.255148 1.427111 65 1 0 -3.838758 1.721375 2.110383 66 1 0 0.064986 2.903580 3.589678 67 1 0 -1.298708 1.767657 3.374752 68 6 0 -7.196133 -1.153804 -1.655003 69 1 0 -7.249398 -0.750186 -2.678047 70 1 0 -7.352727 -2.238475 -1.721885 71 1 0 -8.026393 -0.716910 -1.084935 72 6 0 7.196105 1.153979 -1.654888 73 1 0 7.249380 0.750468 -2.677974 74 1 0 7.352709 2.238655 -1.721656 75 1 0 8.026355 0.717019 -1.084854 76 6 0 0.179470 6.008542 -0.217532 77 1 0 1.271657 5.968763 -0.347278 78 1 0 -0.252676 6.442309 -1.127631 79 1 0 -0.022309 6.686374 0.623165 80 6 0 -0.179355 -6.008583 -0.217599 81 1 0 0.253199 -6.442537 -1.127414 82 1 0 0.021941 -6.686287 0.623314 83 1 0 -1.271474 -5.968725 -0.347903 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121274 0.0719877 0.0513249 Leave Link 202 at Fri Jul 1 00:04:06 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2506506622 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906470941 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0600035681 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:04:06 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1186512073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:06:19 2016, MaxMem= 2147483648 cpu: 1056.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:06:20 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000005 -0.000000 -0.000118 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 00:06:23 2016, MaxMem= 2147483648 cpu: 24.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92569420618 DIIS: error= 4.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569420618 IErMin= 1 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-06 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=1.62D-04 OVMax= 4.65D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 1.00D+00 E= -2369.92569907719 Delta-E= -0.000004871014 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569907719 IErMin= 2 ErrMin= 2.29D-06 ErrMax= 2.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 2.94D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-02 0.100D+01 Coeff: -0.169D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=2.63D-05 DE=-4.87D-06 OVMax= 7.97D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.12D-07 CP: 1.00D+00 9.86D-01 E= -2369.92569902396 Delta-E= 0.000000053235 Rises=F Damp=F DIIS: error= 6.63D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569907719 IErMin= 2 ErrMin= 2.29D-06 ErrMax= 6.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-08 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-02 0.707D+00 0.297D+00 Coeff: -0.390D-02 0.707D+00 0.297D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.24D-07 MaxDP=2.43D-05 DE= 5.32D-08 OVMax= 6.68D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 8.51D-08 CP: 1.00D+00 9.97D-01 3.39D-01 E= -2369.92569908726 Delta-E= -0.000000063304 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569908726 IErMin= 4 ErrMin= 1.39D-06 ErrMax= 1.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-02 0.343D+00 0.190D+00 0.469D+00 Coeff: -0.203D-02 0.343D+00 0.190D+00 0.469D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.11D-08 MaxDP=5.50D-06 DE=-6.33D-08 OVMax= 1.65D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-08 CP: 1.00D+00 9.97D-01 3.45D-01 5.37D-01 E= -2369.92569908931 Delta-E= -0.000000002051 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569908931 IErMin= 5 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.737D-03 0.120D+00 0.813D-01 0.306D+00 0.493D+00 Coeff: -0.737D-03 0.120D+00 0.813D-01 0.306D+00 0.493D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.73D-06 DE=-2.05D-09 OVMax= 6.11D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 9.96D-01 3.51D-01 6.10D-01 5.32D-01 E= -2369.92569908966 Delta-E= -0.000000000351 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569908966 IErMin= 6 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 2.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.173D-01 0.197D-01 0.120D+00 0.335D+00 0.508D+00 Coeff: -0.136D-03 0.173D-01 0.197D-01 0.120D+00 0.335D+00 0.508D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.54D-09 MaxDP=1.68D-06 DE=-3.51D-10 OVMax= 2.19D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-09 CP: 1.00D+00 9.96D-01 3.59D-01 6.04D-01 6.14D-01 CP: 5.53D-01 E= -2369.92569908970 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569908970 IErMin= 7 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-04 0.251D-02 0.740D-02 0.617D-01 0.199D+00 0.369D+00 Coeff-Com: 0.361D+00 Coeff: -0.374D-04 0.251D-02 0.740D-02 0.617D-01 0.199D+00 0.369D+00 Coeff: 0.361D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=5.17D-07 DE=-3.27D-11 OVMax= 1.19D-06 SCF Done: E(RB97D) = -2369.92569909 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0032 KE= 2.362364579410D+03 PE=-1.602571706849D+04 EE= 6.060366786424D+03 Leave Link 502 at Fri Jul 1 00:08:47 2016, MaxMem= 2147483648 cpu: 1138.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:08:48 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:08:48 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:09:25 2016, MaxMem= 2147483648 cpu: 292.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-8.84023273D-05 5.70123998D-05-4.29539175D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000015757 0.000013714 -0.000005750 2 15 -0.000015263 -0.000007068 -0.000000489 3 6 0.000007754 -0.000013964 0.000006764 4 6 -0.000032246 0.000006363 0.000015426 5 6 0.000011733 0.000024348 -0.000007778 6 1 0.000000138 0.000000574 -0.000000224 7 6 0.000018881 -0.000018283 0.000008227 8 6 -0.000023390 -0.000002412 0.000002992 9 1 -0.000002784 0.000003046 -0.000002319 10 6 0.000007583 0.000027306 -0.000017993 11 6 0.000008621 -0.000006108 0.000002462 12 1 -0.000007247 -0.000000231 -0.000002566 13 6 0.000003960 -0.000006681 -0.000002808 14 1 -0.000000632 0.000000863 0.000001552 15 6 -0.000000800 -0.000001860 0.000004556 16 6 0.000006848 -0.000028935 -0.000003164 17 6 0.000002079 0.000016297 0.000015857 18 1 0.000002293 -0.000000290 0.000000649 19 6 0.000006455 -0.000000402 -0.000021464 20 6 -0.000013614 -0.000012820 0.000004784 21 1 0.000001667 0.000001330 -0.000002536 22 6 0.000015321 0.000012553 0.000005038 23 6 -0.000010333 0.000013083 -0.000001169 24 1 0.000005923 -0.000003385 0.000003288 25 6 0.000017323 -0.000004235 -0.000004460 26 1 -0.000006579 0.000011081 0.000000590 27 6 -0.000008967 0.000010980 0.000009608 28 6 0.000030874 -0.000003958 0.000011788 29 6 -0.000010573 -0.000024364 -0.000004799 30 1 -0.000000173 -0.000000270 -0.000000174 31 6 -0.000018694 0.000018135 0.000008437 32 6 0.000024768 0.000003666 0.000002001 33 1 0.000002781 -0.000003689 -0.000001946 34 6 -0.000007328 -0.000025698 -0.000017951 35 6 -0.000009722 0.000004750 0.000000837 36 1 0.000002755 -0.000002185 -0.000000348 37 6 -0.000004609 0.000004414 -0.000000483 38 1 -0.000000584 -0.000001353 -0.000000200 39 6 0.000004938 0.000000870 0.000005957 40 6 -0.000009452 0.000028137 -0.000005288 41 6 -0.000002616 -0.000014773 0.000013748 42 1 -0.000002355 0.000000791 0.000000785 43 6 -0.000004803 0.000000961 -0.000020692 44 6 0.000009307 0.000013686 0.000005295 45 1 -0.000002170 -0.000001451 -0.000002169 46 6 -0.000007078 -0.000013827 0.000002723 47 6 0.000011181 -0.000015692 -0.000001751 48 1 -0.000005568 0.000003326 0.000004126 49 6 -0.000012844 0.000002689 -0.000006358 50 1 0.000007025 -0.000007137 -0.000000365 51 14 -0.000003134 0.000001027 -0.000001154 52 1 0.000005832 0.000001108 -0.000001952 53 1 0.000000288 -0.000000586 0.000000297 54 1 -0.000003619 0.000002977 -0.000001387 55 1 -0.000004310 0.000001062 0.000002049 56 1 -0.000005561 -0.000001976 -0.000002296 57 1 -0.000000965 0.000001696 -0.000000076 58 1 0.000000288 -0.000002771 -0.000000895 59 1 0.000002546 -0.000003795 0.000000967 60 1 0.000002987 -0.000003011 -0.000000962 61 1 0.000004426 -0.000001946 0.000001237 62 1 0.000000524 0.000000806 0.000002196 63 1 -0.000007252 0.000000210 -0.000002371 64 1 -0.000001056 0.000002839 -0.000001521 65 1 -0.000002337 0.000002824 -0.000000503 66 1 -0.000000804 -0.000001511 0.000002050 67 1 0.000006669 -0.000000823 -0.000001614 68 6 0.000003315 0.000005769 -0.000001856 69 1 -0.000007170 0.000006290 -0.000000911 70 1 -0.000001627 0.000005249 0.000003164 71 1 -0.000002691 -0.000000185 -0.000000345 72 6 -0.000003789 -0.000005627 -0.000002151 73 1 0.000006990 -0.000006405 -0.000001116 74 1 0.000001608 -0.000005261 0.000003228 75 1 0.000002875 0.000000152 -0.000000252 76 6 0.000007034 -0.000004710 0.000005553 77 1 0.000000417 0.000005649 -0.000002684 78 1 0.000005217 0.000000711 -0.000000816 79 1 0.000001246 0.000001809 0.000000123 80 6 -0.000005952 0.000004275 0.000004962 81 1 -0.000005298 -0.000000425 -0.000001059 82 1 -0.000001778 -0.000001549 0.000000274 83 1 -0.000000461 -0.000005762 -0.000002425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032246 RMS 0.000008605 Leave Link 716 at Fri Jul 1 00:09:25 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039248 RMS 0.000006087 Search for a local minimum. Step number 29 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .60869D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.17D-07 DEPred=-1.04D-07 R= 4.99D+00 Trust test= 4.99D+00 RLast= 1.02D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00029 0.00061 0.00268 0.00446 0.00452 Eigenvalues --- 0.00459 0.00472 0.00479 0.00484 0.00491 Eigenvalues --- 0.00520 0.00526 0.01084 0.01159 0.01213 Eigenvalues --- 0.01259 0.01268 0.01298 0.01309 0.01318 Eigenvalues --- 0.01376 0.01402 0.01422 0.01442 0.01446 Eigenvalues --- 0.01539 0.01697 0.01731 0.01855 0.01885 Eigenvalues --- 0.01903 0.01945 0.01961 0.02021 0.02033 Eigenvalues --- 0.02036 0.02038 0.02040 0.02040 0.02048 Eigenvalues --- 0.02055 0.02059 0.02063 0.02077 0.02090 Eigenvalues --- 0.02108 0.02378 0.02880 0.03536 0.03620 Eigenvalues --- 0.05501 0.06312 0.06793 0.06857 0.06877 Eigenvalues --- 0.06934 0.06991 0.07001 0.07004 0.07013 Eigenvalues --- 0.07031 0.07039 0.07056 0.07072 0.07075 Eigenvalues --- 0.07090 0.07095 0.07101 0.07117 0.07128 Eigenvalues --- 0.07151 0.07158 0.07168 0.07206 0.07209 Eigenvalues --- 0.07387 0.08100 0.09818 0.12319 0.13738 Eigenvalues --- 0.13847 0.13956 0.14599 0.15222 0.15918 Eigenvalues --- 0.15957 0.15965 0.15988 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16015 0.16020 0.16040 0.16044 0.16052 Eigenvalues --- 0.16074 0.16128 0.16170 0.16208 0.16413 Eigenvalues --- 0.16542 0.16748 0.20595 0.21269 0.21463 Eigenvalues --- 0.21602 0.22730 0.22947 0.23356 0.23462 Eigenvalues --- 0.23473 0.23485 0.23487 0.23491 0.23547 Eigenvalues --- 0.24153 0.24687 0.24896 0.24917 0.24925 Eigenvalues --- 0.24937 0.24980 0.24997 0.25000 0.25038 Eigenvalues --- 0.25186 0.25347 0.26151 0.26523 0.27188 Eigenvalues --- 0.29045 0.29280 0.29879 0.30052 0.30069 Eigenvalues --- 0.30146 0.30195 0.30237 0.30242 0.30404 Eigenvalues --- 0.30487 0.30505 0.31507 0.33015 0.33069 Eigenvalues --- 0.33159 0.33175 0.33183 0.33209 0.33245 Eigenvalues --- 0.33277 0.33290 0.33320 0.33353 0.33375 Eigenvalues --- 0.33390 0.33400 0.33410 0.33415 0.33416 Eigenvalues --- 0.33423 0.33429 0.33430 0.33432 0.33445 Eigenvalues --- 0.33458 0.33464 0.33486 0.33494 0.33497 Eigenvalues --- 0.33505 0.33517 0.33529 0.33608 0.33691 Eigenvalues --- 0.33784 0.33964 0.34096 0.34250 0.34480 Eigenvalues --- 0.34485 0.34488 0.34527 0.34552 0.34567 Eigenvalues --- 0.34579 0.34989 0.35542 0.36541 0.37389 Eigenvalues --- 0.38062 0.38620 0.39242 0.39762 0.40799 Eigenvalues --- 0.41973 0.42082 0.42364 0.42644 0.43734 Eigenvalues --- 0.43856 0.44210 0.44449 0.44737 0.44856 Eigenvalues --- 0.44971 0.45081 0.45130 0.45172 0.45712 Eigenvalues --- 0.46113 0.48650 0.52115 0.58091 0.62505 Eigenvalues --- 0.74004 0.78802 0.85530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.53913307D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.67D-06 SmlDif= 1.00D-05 RMS Error= 0.2467400480D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.46565 -0.01853 -0.35590 -0.14011 0.04888 Iteration 1 RMS(Cart)= 0.00139968 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 8.64D-03 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50516 -0.00001 0.00001 -0.00000 0.00001 3.50516 R2 3.54474 0.00001 -0.00003 0.00002 -0.00001 3.54473 R3 4.41630 0.00001 -0.00011 0.00000 -0.00010 4.41620 R4 3.50514 0.00000 0.00001 0.00002 0.00002 3.50516 R5 3.54475 0.00001 -0.00002 0.00002 -0.00000 3.54475 R6 4.41630 0.00001 -0.00010 0.00002 -0.00008 4.41622 R7 2.68441 -0.00002 -0.00004 -0.00005 -0.00009 2.68431 R8 2.68141 0.00002 0.00000 0.00004 0.00004 2.68145 R9 2.64744 0.00002 -0.00002 0.00003 0.00000 2.64744 R10 2.86133 0.00001 0.00002 0.00002 0.00004 2.86137 R11 2.06167 0.00000 -0.00001 -0.00000 -0.00002 2.06166 R12 2.63985 -0.00001 0.00000 -0.00003 -0.00002 2.63983 R13 2.64220 0.00002 -0.00002 0.00003 0.00001 2.64221 R14 2.85680 0.00000 0.00002 0.00001 0.00002 2.85682 R15 2.06177 0.00000 -0.00001 0.00000 -0.00001 2.06176 R16 2.64548 -0.00001 0.00001 -0.00003 -0.00002 2.64546 R17 2.86295 -0.00000 0.00003 -0.00000 0.00003 2.86298 R18 2.07568 0.00000 -0.00001 0.00001 -0.00001 2.07567 R19 2.07298 -0.00000 -0.00001 -0.00000 -0.00001 2.07297 R20 2.07663 0.00000 -0.00003 -0.00001 -0.00004 2.07659 R21 2.07310 0.00000 -0.00000 -0.00001 -0.00001 2.07310 R22 2.07347 0.00000 -0.00003 -0.00001 -0.00003 2.07344 R23 2.07790 0.00000 -0.00001 -0.00001 -0.00002 2.07789 R24 2.70640 0.00001 -0.00005 -0.00000 -0.00006 2.70634 R25 2.70444 0.00001 -0.00000 -0.00001 -0.00001 2.70443 R26 2.63396 -0.00001 0.00003 -0.00001 0.00002 2.63398 R27 2.85841 0.00000 0.00001 0.00001 0.00003 2.85843 R28 2.06063 0.00000 -0.00001 -0.00000 -0.00001 2.06062 R29 2.64979 0.00001 -0.00005 -0.00000 -0.00005 2.64974 R30 2.63095 -0.00001 0.00002 -0.00001 0.00002 2.63097 R31 2.85279 -0.00000 0.00003 0.00001 0.00004 2.85283 R32 2.06030 0.00000 -0.00001 -0.00000 -0.00001 2.06029 R33 2.65621 0.00001 -0.00002 0.00001 -0.00002 2.65620 R34 2.86159 0.00001 0.00003 0.00003 0.00006 2.86164 R35 2.07496 -0.00001 -0.00001 -0.00001 -0.00001 2.07494 R36 2.07330 0.00000 -0.00002 -0.00000 -0.00002 2.07327 R37 2.07606 0.00000 -0.00001 -0.00000 -0.00001 2.07605 R38 2.06588 0.00001 -0.00003 0.00000 -0.00003 2.06585 R39 2.07698 -0.00001 -0.00001 -0.00001 -0.00002 2.07696 R40 2.07252 -0.00000 -0.00002 -0.00001 -0.00002 2.07249 R41 2.68440 -0.00001 -0.00004 -0.00004 -0.00008 2.68432 R42 2.68141 0.00002 0.00002 0.00005 0.00006 2.68147 R43 2.64745 0.00002 -0.00002 0.00002 0.00000 2.64745 R44 2.86134 0.00000 0.00002 0.00001 0.00003 2.86137 R45 2.06167 0.00000 -0.00001 -0.00000 -0.00002 2.06166 R46 2.63985 -0.00001 0.00000 -0.00003 -0.00003 2.63982 R47 2.64221 0.00002 -0.00002 0.00002 0.00000 2.64221 R48 2.85680 0.00000 0.00002 0.00001 0.00003 2.85683 R49 2.06177 0.00000 -0.00001 0.00000 -0.00001 2.06176 R50 2.64548 -0.00001 0.00000 -0.00003 -0.00003 2.64545 R51 2.86294 -0.00000 0.00002 -0.00001 0.00001 2.86296 R52 2.07568 0.00000 -0.00001 -0.00000 -0.00002 2.07567 R53 2.07298 -0.00000 -0.00001 -0.00000 -0.00001 2.07296 R54 2.07663 0.00000 -0.00003 -0.00001 -0.00003 2.07660 R55 2.07311 -0.00000 0.00000 -0.00001 -0.00001 2.07310 R56 2.07347 0.00000 -0.00003 -0.00001 -0.00003 2.07344 R57 2.07790 0.00000 -0.00002 -0.00001 -0.00002 2.07788 R58 2.70640 0.00000 -0.00005 -0.00001 -0.00006 2.70635 R59 2.70445 0.00001 -0.00000 -0.00000 -0.00001 2.70444 R60 2.63396 -0.00001 0.00003 -0.00001 0.00002 2.63397 R61 2.85840 0.00001 0.00001 0.00001 0.00003 2.85843 R62 2.06063 0.00000 -0.00001 -0.00000 -0.00001 2.06062 R63 2.64979 0.00001 -0.00005 0.00000 -0.00004 2.64974 R64 2.63095 -0.00001 0.00002 -0.00001 0.00001 2.63097 R65 2.85279 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0.00034 0.00008 0.00042 0.24446 D122 2.34642 0.00000 0.00032 0.00007 0.00039 2.34680 D123 0.02945 0.00000 0.00003 -0.00002 0.00001 0.02946 D124 -3.11348 -0.00000 0.00003 -0.00004 -0.00001 -3.11349 D125 -3.09313 -0.00000 0.00008 -0.00002 0.00006 -3.09306 D126 0.04713 -0.00000 0.00008 -0.00003 0.00005 0.04718 D127 3.09625 -0.00000 -0.00008 -0.00003 -0.00011 3.09614 D128 -0.03625 0.00000 -0.00009 -0.00002 -0.00012 -0.03637 D129 -0.04400 0.00000 -0.00008 -0.00002 -0.00010 -0.04410 D130 3.10668 0.00000 -0.00010 -0.00001 -0.00010 3.10658 D131 1.60237 0.00001 0.00131 0.00328 0.00459 1.60695 D132 -2.59611 0.00000 0.00127 0.00320 0.00447 -2.59164 D133 -0.48417 0.00000 0.00127 0.00319 0.00447 -0.47970 D134 -1.54061 0.00000 0.00131 0.00326 0.00457 -1.53604 D135 0.54410 0.00000 0.00128 0.00318 0.00445 0.54855 D136 2.65604 0.00000 0.00128 0.00318 0.00445 2.66049 D137 -0.01172 -0.00000 0.00004 0.00004 0.00009 -0.01164 D138 3.11348 -0.00000 0.00009 0.00003 0.00011 3.11360 D139 3.13891 0.00000 0.00003 0.00005 0.00008 3.13899 D140 -0.01907 -0.00000 0.00007 0.00004 0.00011 -0.01896 D141 0.79602 0.00000 -0.00010 0.00008 -0.00001 0.79600 D142 2.89981 -0.00000 -0.00002 0.00010 0.00007 2.89988 D143 -1.29646 0.00000 -0.00006 0.00010 0.00003 -1.29642 D144 -2.32860 0.00000 -0.00014 0.00010 -0.00005 -2.32864 D145 -0.22481 0.00000 -0.00007 0.00011 0.00004 -0.22477 D146 1.86211 0.00000 -0.00011 0.00011 0.00000 1.86211 D147 3.05540 -0.00000 0.00025 0.00010 0.00035 3.05575 D148 -0.10816 -0.00000 0.00015 0.00017 0.00032 -0.10784 D149 -0.04106 -0.00000 0.00010 -0.00004 0.00006 -0.04100 D150 3.07857 -0.00000 -0.00001 0.00003 0.00002 3.07860 D151 -3.04543 0.00000 -0.00023 -0.00009 -0.00032 -3.04575 D152 0.16065 -0.00000 -0.00017 -0.00011 -0.00028 0.16037 D153 0.04613 0.00000 -0.00005 0.00006 0.00000 0.04613 D154 -3.03098 -0.00000 0.00001 0.00004 0.00004 -3.03094 D155 3.14156 -0.00000 -0.00005 0.00002 -0.00002 3.14154 D156 0.00091 -0.00000 -0.00008 0.00000 -0.00008 0.00084 D157 0.02106 0.00000 0.00005 -0.00004 0.00001 0.02106 D158 -3.11959 0.00000 0.00002 -0.00006 -0.00005 -3.11964 D159 1.16847 -0.00000 -0.00011 -0.00028 -0.00039 1.16807 D160 -3.01544 0.00000 -0.00013 -0.00027 -0.00040 -3.01584 D161 -0.90570 -0.00000 -0.00012 -0.00029 -0.00041 -0.90611 D162 -1.99477 -0.00000 -0.00021 -0.00021 -0.00042 -1.99519 D163 0.10451 0.00000 -0.00023 -0.00020 -0.00043 0.10408 D164 2.21425 -0.00000 -0.00022 -0.00022 -0.00044 2.21381 D165 0.03370 0.00000 0.00002 0.00001 0.00004 0.03374 D166 -3.09370 0.00000 0.00009 -0.00003 0.00006 -3.09365 D167 -3.10694 0.00000 -0.00001 -0.00001 -0.00002 -3.10696 D168 0.04884 0.00000 0.00006 -0.00006 0.00000 0.04884 D169 3.11608 0.00000 -0.00005 -0.00001 -0.00006 3.11602 D170 -0.02814 0.00000 0.00002 0.00001 0.00003 -0.02811 D171 -0.03984 0.00000 -0.00012 0.00004 -0.00007 -0.03992 D172 3.09913 0.00000 -0.00005 0.00006 0.00001 3.09914 D173 -2.91744 0.00000 0.00142 -0.00034 0.00108 -2.91636 D174 -0.80228 0.00000 0.00147 -0.00034 0.00113 -0.80114 D175 1.27219 0.00000 0.00148 -0.00035 0.00113 1.27332 D176 0.23886 0.00000 0.00149 -0.00039 0.00110 0.23996 D177 2.35403 0.00000 0.00154 -0.00039 0.00115 2.35518 D178 -1.85469 0.00000 0.00155 -0.00040 0.00114 -1.85354 D179 -0.01174 -0.00000 -0.00000 -0.00004 -0.00004 -0.01179 D180 3.07010 0.00000 -0.00006 -0.00002 -0.00008 3.07002 D181 3.12725 -0.00000 0.00007 -0.00003 0.00004 3.12729 D182 -0.07410 0.00000 0.00001 -0.00001 0.00000 -0.07409 D183 -0.71111 0.00000 0.00053 0.00029 0.00081 -0.71030 D184 1.36608 0.00000 0.00053 0.00030 0.00084 1.36691 D185 -2.83189 0.00000 0.00051 0.00029 0.00080 -2.83109 D186 2.49361 -0.00000 0.00059 0.00027 0.00085 2.49446 D187 -1.71239 -0.00000 0.00059 0.00028 0.00088 -1.71151 D188 0.37284 -0.00000 0.00057 0.00026 0.00083 0.37367 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.008638 0.001800 NO RMS Displacement 0.001400 0.001200 NO Predicted change in Energy=-1.257235D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:09:27 2016, MaxMem= 2147483648 cpu: 15.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.46D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732194 0.201695 0.958639 2 15 0 1.732045 -0.201657 0.958402 3 6 0 -3.332919 -0.181822 0.103614 4 6 0 -4.456299 0.659537 0.322448 5 6 0 -5.688746 0.323532 -0.252777 6 1 0 -6.541442 0.982061 -0.081044 7 6 0 -5.863949 -0.833124 -1.016244 8 6 0 -4.764761 -1.684131 -1.166330 9 1 0 -4.885604 -2.615528 -1.721538 10 6 0 -3.510267 -1.390023 -0.619056 11 6 0 -4.386719 1.908456 1.175725 12 1 0 -3.860797 2.726979 0.665914 13 6 0 -2.397213 -2.399858 -0.810475 14 1 0 -1.851301 -2.598171 0.120190 15 6 0 -1.308219 1.979669 0.537165 16 6 0 -0.613550 2.711691 1.553327 17 6 0 -0.167560 4.005514 1.288930 18 1 0 0.359339 4.546734 2.075376 19 6 0 -0.374956 4.629721 0.050598 20 6 0 -1.087316 3.930215 -0.919759 21 1 0 -1.281120 4.405774 -1.881501 22 6 0 -1.568728 2.625935 -0.712872 23 6 0 -0.364927 2.138677 2.930953 24 1 0 0.328777 1.288544 2.889976 25 6 0 -2.408248 2.025936 -1.821187 26 1 0 -2.228904 0.957137 -1.964698 27 6 0 3.332769 0.181819 0.103359 28 6 0 4.456143 -0.659551 0.322195 29 6 0 5.688647 -0.323433 -0.252853 30 1 0 6.541341 -0.981967 -0.081127 31 6 0 5.863925 0.833350 -1.016102 32 6 0 4.764735 1.684349 -1.166214 33 1 0 4.885615 2.615818 -1.721291 34 6 0 3.510180 1.390114 -0.619163 35 6 0 4.386534 -1.908553 1.175347 36 1 0 3.860476 -2.726976 0.665521 37 6 0 2.397087 2.399875 -0.810647 38 1 0 1.851123 2.598166 0.119995 39 6 0 1.308034 -1.979638 0.536951 40 6 0 0.613673 -2.711769 1.553250 41 6 0 0.167851 -4.005665 1.288928 42 1 0 -0.358799 -4.546980 2.075475 43 6 0 0.375158 -4.629856 0.050571 44 6 0 1.087291 -3.930266 -0.919888 45 1 0 1.281094 -4.405833 -1.881628 46 6 0 1.568572 -2.625927 -0.713073 47 6 0 0.365371 -2.138894 2.930989 48 1 0 -0.328351 -1.288770 2.890265 49 6 0 2.408194 -2.026013 -1.821361 50 1 0 2.229151 -0.957153 -1.964760 51 14 0 -0.000185 0.000054 -0.597261 52 1 0 3.477851 -2.132240 -1.592138 53 1 0 2.204459 -2.544005 -2.766326 54 1 0 -2.804916 -3.351238 -1.174536 55 1 0 -1.656190 -2.053389 -1.545253 56 1 0 -3.477922 2.131845 -1.591930 57 1 0 -2.204673 2.544078 -2.766105 58 1 0 5.396955 -2.254244 1.426101 59 1 0 3.839136 -1.721134 2.109575 60 1 0 2.804718 3.351281 -1.174722 61 1 0 1.656143 2.053307 -1.545451 62 1 0 -0.064467 -2.903735 3.589740 63 1 0 1.299153 -1.767706 3.375050 64 1 0 -5.397147 2.254034 1.426619 65 1 0 -3.839212 1.720987 2.109879 66 1 0 0.065081 2.903444 3.589678 67 1 0 -1.298608 1.767459 3.375196 68 6 0 -7.195034 -1.155183 -1.656499 69 1 0 -7.245950 -0.755822 -2.681320 70 1 0 -7.353494 -2.239845 -1.719113 71 1 0 -8.025333 -0.714430 -1.089507 72 6 0 7.195095 1.155559 -1.656109 73 1 0 7.246147 0.756435 -2.681015 74 1 0 7.353560 2.240235 -1.718453 75 1 0 8.025322 0.714678 -1.089111 76 6 0 0.177523 6.008873 -0.217272 77 1 0 1.269541 5.969146 -0.348407 78 1 0 -0.255747 6.442969 -1.126665 79 1 0 -0.023206 6.686327 0.623963 80 6 0 -0.177044 -6.009148 -0.217163 81 1 0 0.256471 -6.443323 -1.126401 82 1 0 0.023658 -6.686411 0.624229 83 1 0 -1.269045 -5.969658 -0.348511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121127 0.0719948 0.0513268 Leave Link 202 at Fri Jul 1 00:09:27 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2823462112 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906563894 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0916898218 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:09:27 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1185582415 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:11:43 2016, MaxMem= 2147483648 cpu: 1076.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:11:43 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000005 -0.000122 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 00:11:46 2016, MaxMem= 2147483648 cpu: 25.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92568837428 DIIS: error= 8.29D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568837428 IErMin= 1 ErrMin= 8.29D-05 ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.92D-06 MaxDP=3.14D-04 OVMax= 8.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.92D-06 CP: 1.00D+00 E= -2369.92569961349 Delta-E= -0.000011239214 Rises=F Damp=F DIIS: error= 2.90D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569961349 IErMin= 2 ErrMin= 2.90D-06 ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-08 BMatP= 6.84D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-02 0.100D+01 Coeff: -0.386D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=4.17D-05 DE=-1.12D-05 OVMax= 8.92D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 3.59D-07 CP: 1.00D+00 9.92D-01 E= -2369.92569953764 Delta-E= 0.000000075847 Rises=F Damp=F DIIS: error= 8.17D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569961349 IErMin= 2 ErrMin= 2.90D-06 ErrMax= 8.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.429D-02 0.713D+00 0.291D+00 Coeff: -0.429D-02 0.713D+00 0.291D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=3.82D-05 DE= 7.58D-08 OVMax= 7.45D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.96D-08 CP: 1.00D+00 9.98D-01 3.00D-01 E= -2369.92569962707 Delta-E= -0.000000089429 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92569962707 IErMin= 4 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-09 BMatP= 1.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-02 0.291D+00 0.179D+00 0.532D+00 Coeff: -0.187D-02 0.291D+00 0.179D+00 0.532D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=6.67D-06 DE=-8.94D-08 OVMax= 2.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.91D-08 CP: 1.00D+00 9.97D-01 3.24D-01 5.68D-01 E= -2369.92569962963 Delta-E= -0.000000002560 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92569962963 IErMin= 5 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-10 BMatP= 2.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-03 0.838D-01 0.755D-01 0.349D+00 0.493D+00 Coeff: -0.577D-03 0.838D-01 0.755D-01 0.349D+00 0.493D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.20D-06 DE=-2.56D-09 OVMax= 8.44D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.51D-08 CP: 1.00D+00 9.97D-01 3.33D-01 6.46D-01 5.57D-01 E= -2369.92569963010 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92569963010 IErMin= 6 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 5.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.105D-01 0.238D-01 0.161D+00 0.353D+00 0.452D+00 Coeff: -0.103D-03 0.105D-01 0.238D-01 0.161D+00 0.353D+00 0.452D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.20D-06 DE=-4.67D-10 OVMax= 3.17D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 1.00D+00 9.97D-01 3.42D-01 6.51D-01 6.06D-01 CP: 4.83D-01 E= -2369.92569963029 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92569963029 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-04 0.894D-03 0.113D-01 0.913D-01 0.220D+00 0.338D+00 Coeff-Com: 0.338D+00 Coeff: -0.292D-04 0.894D-03 0.113D-01 0.913D-01 0.220D+00 0.338D+00 Coeff: 0.338D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.57D-09 MaxDP=4.20D-07 DE=-1.95D-10 OVMax= 1.66D-06 SCF Done: E(RB97D) = -2369.92569963 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0032 KE= 2.362365341126D+03 PE=-1.602578091896D+04 EE= 6.060398188380D+03 Leave Link 502 at Fri Jul 1 00:14:10 2016, MaxMem= 2147483648 cpu: 1135.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:14:11 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:14:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:14:48 2016, MaxMem= 2147483648 cpu: 293.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.20927329D-05 1.01513435D-05-4.29869690D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000030030 0.000016784 -0.000000486 2 15 -0.000033391 -0.000005025 -0.000003866 3 6 -0.000013812 0.000003643 0.000003283 4 6 -0.000033851 -0.000016535 0.000031403 5 6 0.000016625 0.000035648 -0.000010757 6 1 0.000003410 -0.000002886 0.000001134 7 6 0.000036393 -0.000023251 0.000008505 8 6 -0.000036468 -0.000003146 0.000006859 9 1 -0.000003087 0.000005727 -0.000006875 10 6 0.000010808 0.000034405 -0.000022026 11 6 0.000018628 0.000005310 -0.000010575 12 1 -0.000009382 -0.000001091 -0.000002793 13 6 0.000014858 -0.000020967 0.000001859 14 1 0.000001119 0.000003522 0.000003670 15 6 -0.000007306 0.000004933 -0.000005125 16 6 -0.000001241 -0.000037090 0.000016888 17 6 -0.000004036 0.000028419 0.000023266 18 1 0.000001208 -0.000003987 0.000002717 19 6 0.000012952 -0.000012795 -0.000036527 20 6 -0.000012940 -0.000017581 0.000016107 21 1 0.000001983 0.000002666 -0.000008899 22 6 0.000011566 0.000016661 -0.000017774 23 6 -0.000000534 0.000008625 -0.000007376 24 1 0.000004832 -0.000002112 0.000004342 25 6 0.000013144 -0.000013274 0.000011872 26 1 -0.000008553 0.000011161 -0.000003046 27 6 0.000013627 -0.000014212 0.000005959 28 6 0.000032646 0.000014367 0.000031632 29 6 -0.000015717 -0.000033821 -0.000009560 30 1 -0.000003291 0.000003498 0.000001752 31 6 -0.000037313 0.000021214 0.000006923 32 6 0.000035625 0.000004951 0.000004175 33 1 0.000003020 -0.000006463 -0.000006574 34 6 -0.000010752 -0.000026857 -0.000017654 35 6 -0.000015854 -0.000004631 -0.000011178 36 1 0.000006462 0.000001488 -0.000002669 37 6 -0.000013367 0.000020235 0.000002566 38 1 -0.000001235 -0.000003607 0.000000505 39 6 -0.000010319 -0.000006111 0.000003486 40 6 -0.000001892 0.000038442 0.000008907 41 6 0.000006417 -0.000027003 0.000021195 42 1 -0.000001987 0.000004749 0.000002919 43 6 -0.000011535 0.000014648 -0.000034250 44 6 0.000012155 0.000017401 0.000014449 45 1 -0.000002648 -0.000002443 -0.000007728 46 6 -0.000012615 -0.000017740 -0.000012847 47 6 0.000008376 -0.000012670 -0.000010696 48 1 -0.000001229 -0.000000419 0.000003739 49 6 -0.000000351 0.000009622 0.000010371 50 1 0.000014049 -0.000011285 -0.000001637 51 14 -0.000012701 -0.000001468 -0.000011392 52 1 0.000003270 -0.000000430 -0.000001299 53 1 -0.000001981 0.000003065 -0.000007267 54 1 -0.000004336 0.000012509 -0.000002473 55 1 -0.000007568 0.000001596 -0.000003279 56 1 0.000000564 0.000000723 -0.000001452 57 1 0.000000997 -0.000001738 -0.000006683 58 1 -0.000004528 -0.000000982 -0.000000224 59 1 0.000006314 -0.000003740 0.000008457 60 1 0.000002563 -0.000012299 -0.000001846 61 1 0.000012464 -0.000001188 -0.000003265 62 1 0.000000227 0.000007290 0.000005445 63 1 -0.000008780 -0.000003166 -0.000001926 64 1 0.000003637 0.000001461 -0.000001200 65 1 -0.000006312 0.000002075 0.000008277 66 1 -0.000000201 -0.000007628 0.000005327 67 1 0.000009120 0.000003382 0.000000173 68 6 -0.000009403 0.000003931 0.000003578 69 1 -0.000004015 0.000004882 -0.000005510 70 1 -0.000002102 0.000009445 0.000002511 71 1 0.000002251 -0.000000593 0.000002058 72 6 0.000009114 -0.000003252 0.000002975 73 1 0.000004000 -0.000005073 -0.000005575 74 1 0.000002146 -0.000009538 0.000002572 75 1 -0.000001945 0.000000736 0.000002217 76 6 0.000004290 0.000012507 0.000012535 77 1 -0.000003841 0.000002546 -0.000003643 78 1 0.000009050 -0.000003189 -0.000005405 79 1 0.000005128 -0.000001267 0.000002187 80 6 -0.000003052 -0.000013339 0.000011570 81 1 -0.000008936 0.000003508 -0.000005867 82 1 -0.000005459 0.000002009 0.000002240 83 1 0.000004800 -0.000003894 -0.000003383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038442 RMS 0.000012690 Leave Link 716 at Fri Jul 1 00:14:48 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059615 RMS 0.000009249 Search for a local minimum. Step number 30 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92493D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -5.41D-07 DEPred=-1.26D-07 R= 4.30D+00 Trust test= 4.30D+00 RLast= 1.67D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00022 0.00046 0.00262 0.00446 0.00451 Eigenvalues --- 0.00459 0.00472 0.00479 0.00484 0.00490 Eigenvalues --- 0.00521 0.00547 0.01086 0.01160 0.01221 Eigenvalues --- 0.01264 0.01279 0.01297 0.01310 0.01322 Eigenvalues --- 0.01386 0.01403 0.01424 0.01442 0.01452 Eigenvalues --- 0.01612 0.01673 0.01732 0.01822 0.01889 Eigenvalues --- 0.01904 0.01921 0.01996 0.02025 0.02034 Eigenvalues --- 0.02037 0.02039 0.02040 0.02045 0.02052 Eigenvalues --- 0.02056 0.02056 0.02059 0.02078 0.02094 Eigenvalues --- 0.02121 0.02462 0.02961 0.03543 0.03628 Eigenvalues --- 0.05513 0.06341 0.06797 0.06852 0.06876 Eigenvalues --- 0.06935 0.06991 0.07004 0.07005 0.07013 Eigenvalues --- 0.07033 0.07040 0.07054 0.07072 0.07073 Eigenvalues --- 0.07091 0.07095 0.07101 0.07117 0.07130 Eigenvalues --- 0.07156 0.07161 0.07169 0.07207 0.07227 Eigenvalues --- 0.07375 0.08212 0.09788 0.12189 0.13727 Eigenvalues --- 0.13916 0.14088 0.14605 0.15039 0.15912 Eigenvalues --- 0.15961 0.15974 0.15987 0.15996 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16008 0.16009 Eigenvalues --- 0.16017 0.16019 0.16040 0.16049 0.16051 Eigenvalues --- 0.16078 0.16129 0.16172 0.16233 0.16443 Eigenvalues --- 0.16604 0.16735 0.20622 0.21224 0.21472 Eigenvalues --- 0.21622 0.22740 0.22949 0.23252 0.23462 Eigenvalues --- 0.23476 0.23486 0.23488 0.23493 0.23554 Eigenvalues --- 0.23957 0.24711 0.24903 0.24917 0.24923 Eigenvalues --- 0.24934 0.24982 0.24997 0.25000 0.25041 Eigenvalues --- 0.25208 0.25769 0.26167 0.26681 0.27107 Eigenvalues --- 0.29150 0.29357 0.29878 0.30053 0.30073 Eigenvalues --- 0.30157 0.30195 0.30237 0.30256 0.30442 Eigenvalues --- 0.30504 0.30528 0.31496 0.33027 0.33106 Eigenvalues --- 0.33163 0.33175 0.33184 0.33233 0.33245 Eigenvalues --- 0.33278 0.33300 0.33320 0.33367 0.33376 Eigenvalues --- 0.33390 0.33401 0.33415 0.33416 0.33418 Eigenvalues --- 0.33423 0.33428 0.33430 0.33432 0.33450 Eigenvalues --- 0.33460 0.33464 0.33486 0.33495 0.33504 Eigenvalues --- 0.33506 0.33526 0.33533 0.33616 0.33705 Eigenvalues --- 0.33916 0.33994 0.34113 0.34256 0.34480 Eigenvalues --- 0.34486 0.34488 0.34527 0.34552 0.34567 Eigenvalues --- 0.34579 0.34958 0.35748 0.36907 0.37322 Eigenvalues --- 0.38094 0.38947 0.39247 0.39894 0.41016 Eigenvalues --- 0.42035 0.42094 0.42280 0.42675 0.43738 Eigenvalues --- 0.43916 0.44210 0.44461 0.44731 0.44866 Eigenvalues --- 0.44942 0.45079 0.45116 0.45170 0.45655 Eigenvalues --- 0.46112 0.49676 0.53404 0.59791 0.64014 Eigenvalues --- 0.73913 0.79646 0.88550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.90557933D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.74D-07 SmlDif= 1.00D-05 RMS Error= 0.2438358014D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.68431 -0.30149 -0.87868 0.33333 0.16253 Iteration 1 RMS(Cart)= 0.00174568 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.28D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50516 0.00000 0.00000 0.00001 0.00001 3.50518 R2 3.54473 0.00003 0.00001 0.00002 0.00003 3.54476 R3 4.41620 0.00003 -0.00005 0.00004 -0.00000 4.41619 R4 3.50516 -0.00000 -0.00000 0.00000 0.00000 3.50516 R5 3.54475 0.00002 -0.00000 0.00002 0.00002 3.54477 R6 4.41622 0.00002 -0.00006 0.00003 -0.00003 4.41619 R7 2.68431 -0.00000 -0.00008 -0.00004 -0.00011 2.68420 R8 2.68145 0.00002 0.00006 0.00004 0.00010 2.68155 R9 2.64744 0.00003 0.00002 0.00004 0.00006 2.64750 R10 2.86137 -0.00000 0.00005 -0.00000 0.00004 2.86141 R11 2.06166 0.00001 -0.00001 -0.00000 -0.00001 2.06165 R12 2.63983 -0.00001 -0.00003 -0.00004 -0.00007 2.63976 R13 2.64221 0.00003 0.00002 0.00004 0.00006 2.64227 R14 2.85682 -0.00000 0.00003 -0.00000 0.00003 2.85685 R15 2.06176 0.00001 -0.00000 0.00000 -0.00000 2.06176 R16 2.64546 -0.00001 -0.00003 -0.00004 -0.00007 2.64539 R17 2.86298 -0.00001 0.00001 -0.00001 0.00000 2.86298 R18 2.07567 0.00001 -0.00000 -0.00000 -0.00001 2.07567 R19 2.07297 0.00000 -0.00001 -0.00000 -0.00001 2.07296 R20 2.07659 0.00001 -0.00003 0.00000 -0.00002 2.07657 R21 2.07310 0.00000 0.00000 -0.00000 -0.00000 2.07309 R22 2.07344 0.00001 -0.00002 0.00000 -0.00002 2.07342 R23 2.07789 0.00001 -0.00002 0.00000 -0.00001 2.07787 R24 2.70634 0.00003 -0.00003 0.00000 -0.00003 2.70631 R25 2.70443 0.00002 0.00000 -0.00001 -0.00001 2.70442 R26 2.63398 -0.00001 -0.00000 -0.00001 -0.00001 2.63396 R27 2.85843 -0.00000 0.00003 0.00000 0.00004 2.85847 R28 2.06062 0.00000 -0.00001 0.00000 -0.00001 2.06061 R29 2.64974 0.00003 -0.00002 0.00002 -0.00000 2.64974 R30 2.63097 -0.00001 0.00000 -0.00001 -0.00001 2.63096 R31 2.85283 -0.00001 0.00003 -0.00000 0.00003 2.85286 R32 2.06029 0.00001 -0.00001 0.00000 -0.00001 2.06028 R33 2.65620 0.00001 0.00001 0.00001 0.00002 2.65622 R34 2.86164 -0.00000 0.00006 -0.00001 0.00006 2.86170 R35 2.07494 -0.00000 -0.00002 -0.00001 -0.00003 2.07491 R36 2.07327 0.00001 -0.00001 0.00000 -0.00001 2.07326 R37 2.07605 0.00001 0.00000 0.00000 0.00000 2.07605 R38 2.06585 0.00001 -0.00001 0.00000 -0.00001 2.06584 R39 2.07696 -0.00000 -0.00001 0.00000 -0.00001 2.07695 R40 2.07249 0.00001 -0.00002 -0.00000 -0.00002 2.07247 R41 2.68432 0.00000 -0.00008 -0.00005 -0.00013 2.68419 R42 2.68147 0.00002 0.00007 0.00003 0.00010 2.68157 R43 2.64745 0.00003 0.00002 0.00004 0.00006 2.64751 R44 2.86137 -0.00000 0.00004 -0.00000 0.00004 2.86141 R45 2.06166 0.00001 -0.00001 -0.00000 -0.00001 2.06164 R46 2.63982 -0.00001 -0.00003 -0.00004 -0.00007 2.63975 R47 2.64221 0.00003 0.00002 0.00004 0.00006 2.64227 R48 2.85683 -0.00000 0.00003 0.00000 0.00003 2.85685 R49 2.06176 0.00001 -0.00000 0.00000 0.00000 2.06176 R50 2.64545 -0.00001 -0.00004 -0.00003 -0.00007 2.64537 R51 2.86296 -0.00001 0.00001 -0.00001 0.00001 2.86296 R52 2.07567 0.00001 -0.00001 -0.00000 -0.00001 2.07566 R53 2.07296 0.00000 -0.00001 -0.00000 -0.00001 2.07295 R54 2.07660 0.00001 -0.00002 0.00001 -0.00002 2.07658 R55 2.07310 -0.00000 -0.00000 -0.00000 -0.00000 2.07310 R56 2.07344 0.00001 -0.00002 0.00000 -0.00002 2.07342 R57 2.07788 0.00001 -0.00002 0.00000 -0.00001 2.07787 R58 2.70635 0.00002 -0.00004 0.00000 -0.00004 2.70631 R59 2.70444 0.00001 -0.00001 -0.00001 -0.00002 2.70442 R60 2.63397 -0.00001 -0.00000 -0.00001 -0.00001 2.63396 R61 2.85843 -0.00000 0.00003 0.00000 0.00003 2.85846 R62 2.06062 0.00001 -0.00001 0.00000 -0.00001 2.06061 R63 2.64974 0.00002 -0.00001 0.00002 0.00000 2.64975 R64 2.63097 -0.00001 -0.00000 -0.00001 -0.00001 2.63095 R65 2.85283 -0.00001 0.00003 -0.00000 0.00003 2.85286 R66 2.06029 0.00001 -0.00001 0.00000 -0.00001 2.06029 R67 2.65619 0.00002 0.00001 0.00001 0.00002 2.65621 R68 2.86165 -0.00001 0.00006 -0.00001 0.00005 2.86170 R69 2.07493 -0.00000 -0.00002 -0.00001 -0.00003 2.07490 R70 2.07327 0.00001 -0.00001 0.00000 -0.00001 2.07326 R71 2.07605 0.00001 0.00000 0.00000 0.00000 2.07606 R72 2.06584 0.00002 -0.00002 0.00001 -0.00001 2.06583 R73 2.07697 -0.00000 -0.00001 -0.00000 -0.00001 2.07696 R74 2.07249 0.00001 -0.00002 -0.00000 -0.00002 2.07247 R75 2.08071 0.00000 -0.00002 -0.00000 -0.00002 2.08069 R76 2.07485 0.00001 0.00001 0.00002 0.00003 2.07488 R77 2.07452 0.00000 -0.00003 -0.00002 -0.00005 2.07447 R78 2.08071 0.00000 -0.00001 -0.00000 -0.00002 2.08069 R79 2.07485 0.00001 0.00001 0.00002 0.00003 2.07488 R80 2.07452 0.00000 -0.00003 -0.00002 -0.00005 2.07447 R81 2.07980 0.00001 -0.00001 -0.00000 -0.00001 2.07979 R82 2.07281 0.00001 -0.00002 0.00000 -0.00001 2.07280 R83 2.07605 0.00000 -0.00002 -0.00000 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-0.00000 0.00006 0.00001 0.00007 3.13906 D140 -0.01896 -0.00000 0.00012 -0.00006 0.00006 -0.01890 D141 0.79600 0.00000 0.00028 -0.00006 0.00022 0.79622 D142 2.89988 -0.00000 0.00034 -0.00007 0.00027 2.90016 D143 -1.29642 0.00000 0.00033 -0.00005 0.00028 -1.29614 D144 -2.32864 0.00000 0.00021 0.00002 0.00023 -2.32842 D145 -0.22477 -0.00000 0.00028 0.00001 0.00029 -0.22448 D146 1.86211 0.00000 0.00026 0.00003 0.00029 1.86240 D147 3.05575 -0.00000 0.00027 0.00003 0.00031 3.05606 D148 -0.10784 -0.00000 0.00034 -0.00014 0.00021 -0.10763 D149 -0.04100 0.00000 0.00011 0.00008 0.00019 -0.04081 D150 3.07860 0.00000 0.00018 -0.00009 0.00009 3.07868 D151 -3.04575 0.00000 -0.00024 0.00003 -0.00021 -3.04596 D152 0.16037 -0.00000 -0.00029 0.00004 -0.00024 0.16012 D153 0.04613 -0.00000 -0.00006 -0.00002 -0.00008 0.04605 D154 -3.03094 -0.00001 -0.00010 -0.00001 -0.00011 -3.03105 D155 3.14154 -0.00000 -0.00001 -0.00007 -0.00008 3.14146 D156 0.00084 -0.00000 -0.00009 -0.00007 -0.00016 0.00067 D157 0.02106 0.00000 -0.00008 0.00010 0.00002 0.02108 D158 -3.11964 0.00000 -0.00016 0.00009 -0.00006 -3.11970 D159 1.16807 -0.00000 -0.00045 -0.00007 -0.00051 1.16756 D160 -3.01584 0.00000 -0.00044 -0.00005 -0.00049 -3.01634 D161 -0.90611 -0.00000 -0.00048 -0.00006 -0.00054 -0.90665 D162 -1.99519 -0.00000 -0.00038 -0.00024 -0.00061 -1.99580 D163 0.10408 0.00000 -0.00037 -0.00022 -0.00059 0.10348 D164 2.21381 -0.00000 -0.00040 -0.00023 -0.00064 2.21317 D165 0.03374 -0.00000 0.00001 0.00000 0.00002 0.03375 D166 -3.09365 0.00000 0.00007 0.00000 0.00007 -3.09358 D167 -3.10696 -0.00000 -0.00007 -0.00000 -0.00007 -3.10703 D168 0.04884 0.00000 -0.00002 0.00000 -0.00002 0.04883 D169 3.11602 0.00000 0.00002 0.00002 0.00004 3.11606 D170 -0.02811 0.00000 0.00004 0.00006 0.00010 -0.02801 D171 -0.03992 0.00000 -0.00003 0.00002 -0.00001 -0.03993 D172 3.09914 -0.00000 -0.00001 0.00006 0.00005 3.09918 D173 -2.91636 -0.00000 0.00045 -0.00035 0.00010 -2.91626 D174 -0.80114 0.00000 0.00050 -0.00037 0.00013 -0.80101 D175 1.27332 0.00000 0.00048 -0.00037 0.00011 1.27343 D176 0.23996 0.00000 0.00051 -0.00035 0.00016 0.24012 D177 2.35518 0.00000 0.00055 -0.00037 0.00018 2.35537 D178 -1.85354 0.00000 0.00054 -0.00037 0.00017 -1.85338 D179 -0.01179 0.00000 -0.00001 -0.00005 -0.00007 -0.01185 D180 3.07002 0.00001 0.00003 -0.00006 -0.00003 3.06999 D181 3.12729 -0.00000 0.00000 -0.00001 -0.00001 3.12728 D182 -0.07409 0.00001 0.00005 -0.00002 0.00003 -0.07406 D183 -0.71030 0.00000 0.00052 0.00004 0.00055 -0.70975 D184 1.36691 0.00000 0.00053 0.00004 0.00057 1.36749 D185 -2.83109 0.00000 0.00051 0.00005 0.00056 -2.83053 D186 2.49446 -0.00001 0.00047 0.00005 0.00052 2.49498 D187 -1.71151 -0.00001 0.00049 0.00005 0.00054 -1.71097 D188 0.37367 -0.00000 0.00046 0.00006 0.00052 0.37419 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.012796 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy=-1.210537D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:14:50 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.96D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732151 0.201579 0.958747 2 15 0 1.732068 -0.201567 0.958499 3 6 0 -3.332854 -0.182096 0.103736 4 6 0 -4.456224 0.659256 0.322258 5 6 0 -5.688639 0.323089 -0.253019 6 1 0 -6.541358 0.981655 -0.081586 7 6 0 -5.863772 -0.833764 -1.016135 8 6 0 -4.764565 -1.684865 -1.165838 9 1 0 -4.885358 -2.616475 -1.720699 10 6 0 -3.510147 -1.390578 -0.618580 11 6 0 -4.386792 1.908357 1.175320 12 1 0 -3.861223 2.726931 0.665238 13 6 0 -2.397063 -2.400476 -0.809505 14 1 0 -1.851350 -2.598555 0.121326 15 6 0 -1.308355 1.979555 0.537031 16 6 0 -0.613940 2.711861 1.553139 17 6 0 -0.168470 4.005855 1.288743 18 1 0 0.358174 4.547301 2.075199 19 6 0 -0.376034 4.629915 0.050366 20 6 0 -1.088094 3.930099 -0.919980 21 1 0 -1.282064 4.405565 -1.881730 22 6 0 -1.569083 2.625660 -0.713035 23 6 0 -0.365257 2.138946 2.930817 24 1 0 0.328340 1.288743 2.889905 25 6 0 -2.408485 2.025440 -1.821360 26 1 0 -2.229225 0.956590 -1.964554 27 6 0 3.332771 0.182077 0.103489 28 6 0 4.456135 -0.659273 0.322010 29 6 0 5.688608 -0.322969 -0.253076 30 1 0 6.541328 -0.981544 -0.081679 31 6 0 5.863811 0.834029 -1.015949 32 6 0 4.764584 1.685099 -1.165698 33 1 0 4.885399 2.616780 -1.720432 34 6 0 3.510101 1.390647 -0.618694 35 6 0 4.386642 -1.908491 1.174893 36 1 0 3.860785 -2.726894 0.664840 37 6 0 2.396915 2.400388 -0.809766 38 1 0 1.851151 2.598496 0.121031 39 6 0 1.308248 -1.979560 0.536856 40 6 0 0.614040 -2.711915 1.553071 41 6 0 0.168687 -4.005964 1.288751 42 1 0 -0.357790 -4.547458 2.075285 43 6 0 0.376173 -4.630035 0.050361 44 6 0 1.088012 -3.930153 -0.920095 45 1 0 1.281911 -4.405610 -1.881866 46 6 0 1.568937 -2.625682 -0.713210 47 6 0 0.365553 -2.139061 2.930805 48 1 0 -0.327965 -1.288793 2.890020 49 6 0 2.408324 -2.025517 -1.821579 50 1 0 2.229376 -0.956597 -1.964601 51 14 0 -0.000151 0.000016 -0.597171 52 1 0 3.478019 -2.131982 -1.592677 53 1 0 2.204222 -2.543208 -2.766618 54 1 0 -2.804670 -3.351925 -1.173461 55 1 0 -1.655866 -2.054159 -1.544169 56 1 0 -3.478177 2.131543 -1.592311 57 1 0 -2.204659 2.543321 -2.766354 58 1 0 5.397096 -2.254038 1.425686 59 1 0 3.839109 -1.721338 2.109083 60 1 0 2.804384 3.351856 -1.173828 61 1 0 1.655815 2.053844 -1.544415 62 1 0 -0.064576 -2.903837 3.589432 63 1 0 1.299355 -1.768137 3.375051 64 1 0 -5.397264 2.253675 1.426373 65 1 0 -3.839025 1.721190 2.109367 66 1 0 0.064876 2.903721 3.589442 67 1 0 -1.298974 1.767911 3.375143 68 6 0 -7.194762 -1.156164 -1.656449 69 1 0 -7.242833 -0.763355 -2.683926 70 1 0 -7.356181 -2.240769 -1.712390 71 1 0 -8.024670 -0.709474 -1.093596 72 6 0 7.194892 1.156610 -1.655986 73 1 0 7.243143 0.764018 -2.683538 74 1 0 7.356279 2.241233 -1.711676 75 1 0 8.024729 0.709836 -1.093096 76 6 0 0.175989 6.009252 -0.217580 77 1 0 1.267975 5.969771 -0.349011 78 1 0 -0.257635 6.443257 -1.126839 79 1 0 -0.024679 6.686594 0.623748 80 6 0 -0.175603 -6.009504 -0.217430 81 1 0 0.258117 -6.443527 -1.126634 82 1 0 0.025215 -6.686695 0.623983 83 1 0 -1.267598 -5.970293 -0.348867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121056 0.0719976 0.0513251 Leave Link 202 at Fri Jul 1 00:14:50 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2686750530 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906579714 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0780170816 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:14:51 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1185985438 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:17:05 2016, MaxMem= 2147483648 cpu: 1072.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:17:06 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 -0.000069 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 00:17:09 2016, MaxMem= 2147483648 cpu: 24.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92567956228 DIIS: error= 1.15D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92567956228 IErMin= 1 ErrMin= 1.15D-04 ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 1.25D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.86D-06 MaxDP=4.73D-04 OVMax= 1.19D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.86D-06 CP: 1.00D+00 E= -2369.92570006646 Delta-E= -0.000020504177 Rises=F Damp=F DIIS: error= 3.38D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92570006646 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 3.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-08 BMatP= 1.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-02 0.101D+01 Coeff: -0.524D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=3.95D-05 DE=-2.05D-05 OVMax= 8.26D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 1.00D+00 9.96D-01 E= -2369.92570001511 Delta-E= 0.000000051351 Rises=F Damp=F DIIS: error= 7.62D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92570006646 IErMin= 2 ErrMin= 3.38D-06 ErrMax= 7.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-08 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-02 0.685D+00 0.320D+00 Coeff: -0.432D-02 0.685D+00 0.320D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=3.77D-05 DE= 5.14D-08 OVMax= 7.47D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-07 CP: 1.00D+00 9.98D-01 2.46D-01 E= -2369.92570007635 Delta-E= -0.000000061241 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570007635 IErMin= 4 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-09 BMatP= 1.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.230D+00 0.226D+00 0.546D+00 Coeff: -0.160D-02 0.230D+00 0.226D+00 0.546D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.05D-08 MaxDP=1.03D-05 DE=-6.12D-08 OVMax= 2.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.86D-08 CP: 1.00D+00 9.98D-01 3.70D-01 5.75D-01 E= -2369.92570008139 Delta-E= -0.000000005042 Rises=F Damp=F DIIS: error= 7.37D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570008139 IErMin= 5 ErrMin= 7.37D-07 ErrMax= 7.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-10 BMatP= 4.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-03 0.631D-01 0.107D+00 0.349D+00 0.481D+00 Coeff: -0.483D-03 0.631D-01 0.107D+00 0.349D+00 0.481D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.54D-08 MaxDP=2.14D-06 DE=-5.04D-09 OVMax= 8.34D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.64D-08 CP: 1.00D+00 9.98D-01 3.65D-01 6.43D-01 5.38D-01 E= -2369.92570008199 Delta-E= -0.000000000606 Rises=F Damp=F DIIS: error= 4.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570008199 IErMin= 6 ErrMin= 4.04D-07 ErrMax= 4.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 6.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-04 0.591D-02 0.406D-01 0.166D+00 0.360D+00 0.427D+00 Coeff: -0.756D-04 0.591D-02 0.406D-01 0.166D+00 0.360D+00 0.427D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=7.90D-07 DE=-6.06D-10 OVMax= 4.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.11D-09 CP: 1.00D+00 9.98D-01 3.72D-01 6.45D-01 6.19D-01 CP: 3.90D-01 E= -2369.92570008223 Delta-E= -0.000000000233 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570008223 IErMin= 7 ErrMin= 1.49D-07 ErrMax= 1.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 1.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D-04-0.619D-03 0.220D-01 0.984D-01 0.233D+00 0.323D+00 Coeff-Com: 0.324D+00 Coeff: -0.186D-04-0.619D-03 0.220D-01 0.984D-01 0.233D+00 0.323D+00 Coeff: 0.324D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.50D-09 MaxDP=3.74D-07 DE=-2.33D-10 OVMax= 1.56D-06 SCF Done: E(RB97D) = -2369.92570008 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0032 KE= 2.362365610478D+03 PE=-1.602575380278D+04 EE= 6.060384475139D+03 Leave Link 502 at Fri Jul 1 00:19:33 2016, MaxMem= 2147483648 cpu: 1139.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:19:34 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:19:34 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:20:11 2016, MaxMem= 2147483648 cpu: 292.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-5.76636301D-05-3.46765969D-06-4.30057283D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000033752 0.000012464 -0.000008334 2 15 -0.000035474 -0.000002407 -0.000003877 3 6 -0.000032120 0.000025913 0.000003971 4 6 -0.000020481 -0.000029471 0.000043955 5 6 0.000014844 0.000034555 -0.000011407 6 1 0.000005397 -0.000004248 0.000001658 7 6 0.000043356 -0.000018874 0.000005772 8 6 -0.000037011 -0.000002587 0.000006559 9 1 -0.000003275 0.000006620 -0.000009278 10 6 0.000009798 0.000028390 -0.000015523 11 6 0.000018591 0.000016024 -0.000023523 12 1 -0.000011329 -0.000005035 -0.000002392 13 6 0.000016674 -0.000033137 0.000002717 14 1 0.000002813 0.000005096 0.000003312 15 6 0.000006912 0.000013724 -0.000010207 16 6 -0.000000338 -0.000029873 0.000036504 17 6 -0.000011814 0.000032378 0.000021441 18 1 -0.000000041 -0.000006168 0.000003620 19 6 0.000014503 -0.000021747 -0.000036629 20 6 -0.000012718 -0.000012983 0.000018359 21 1 0.000001501 0.000003596 -0.000012227 22 6 0.000019970 0.000010274 -0.000029825 23 6 0.000004553 -0.000003459 -0.000014585 24 1 -0.000000816 0.000002703 0.000002444 25 6 -0.000005853 -0.000017048 0.000025778 26 1 -0.000008722 0.000010722 -0.000005180 27 6 0.000035224 -0.000035827 0.000002362 28 6 0.000017370 0.000031904 0.000039619 29 6 -0.000014257 -0.000032492 -0.000010129 30 1 -0.000005334 0.000004865 0.000003196 31 6 -0.000043215 0.000016885 0.000004610 32 6 0.000035638 0.000004234 0.000004026 33 1 0.000003236 -0.000007196 -0.000009060 34 6 -0.000008552 -0.000019547 -0.000011699 35 6 -0.000017196 -0.000017529 -0.000020885 36 1 0.000006251 0.000003847 -0.000003155 37 6 -0.000017935 0.000029323 0.000003608 38 1 -0.000001768 -0.000005283 0.000001259 39 6 -0.000014507 -0.000016271 -0.000007217 40 6 -0.000001426 0.000032909 0.000030468 41 6 0.000012830 -0.000029920 0.000018996 42 1 -0.000001376 0.000006764 0.000004077 43 6 -0.000011167 0.000022665 -0.000033617 44 6 0.000009817 0.000013249 0.000018401 45 1 -0.000003013 -0.000003181 -0.000010464 46 6 -0.000014209 -0.000010489 -0.000030630 47 6 -0.000001687 -0.000000238 -0.000015592 48 1 0.000003298 -0.000003701 0.000002910 49 6 0.000010006 0.000014428 0.000028084 50 1 0.000013600 -0.000011145 -0.000003925 51 14 -0.000007927 0.000000048 -0.000015078 52 1 -0.000001895 -0.000003904 -0.000001352 53 1 -0.000004281 0.000004934 -0.000012601 54 1 -0.000003268 0.000018148 -0.000002706 55 1 -0.000010913 -0.000000664 -0.000006289 56 1 0.000004304 0.000001930 -0.000000919 57 1 0.000003137 -0.000004114 -0.000012438 58 1 -0.000008621 0.000000448 0.000000617 59 1 0.000006972 -0.000002236 0.000013419 60 1 0.000001428 -0.000017646 -0.000002403 61 1 0.000015715 -0.000000578 -0.000006589 62 1 -0.000001014 0.000011604 0.000006463 63 1 -0.000006342 -0.000005514 -0.000000213 64 1 0.000006991 -0.000000299 -0.000000531 65 1 -0.000007425 0.000001618 0.000013047 66 1 0.000000729 -0.000012024 0.000006466 67 1 0.000006772 0.000005312 0.000001005 68 6 -0.000021798 -0.000000656 0.000008690 69 1 -0.000000378 0.000004433 -0.000009050 70 1 -0.000001863 0.000012402 0.000001628 71 1 0.000006274 -0.000000344 0.000003276 72 6 0.000021475 0.000001293 0.000008202 73 1 0.000000599 -0.000004633 -0.000008996 74 1 0.000001829 -0.000012332 0.000001722 75 1 -0.000005837 0.000000416 0.000003337 76 6 0.000000976 0.000029034 0.000016069 77 1 -0.000005650 -0.000002335 -0.000004955 78 1 0.000011015 -0.000006024 -0.000008342 79 1 0.000007178 -0.000003950 0.000004230 80 6 -0.000001439 -0.000029376 0.000015376 81 1 -0.000010753 0.000006506 -0.000008723 82 1 -0.000007369 0.000005111 0.000003836 83 1 0.000007082 -0.000000281 -0.000004541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043955 RMS 0.000015177 Leave Link 716 at Fri Jul 1 00:20:11 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064865 RMS 0.000010145 Search for a local minimum. Step number 31 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10145D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -4.52D-07 DEPred=-1.21D-07 R= 3.73D+00 Trust test= 3.73D+00 RLast= 2.41D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00013 0.00040 0.00269 0.00446 0.00447 Eigenvalues --- 0.00459 0.00473 0.00480 0.00484 0.00490 Eigenvalues --- 0.00521 0.00566 0.01086 0.01161 0.01223 Eigenvalues --- 0.01264 0.01271 0.01302 0.01312 0.01324 Eigenvalues --- 0.01383 0.01408 0.01424 0.01441 0.01453 Eigenvalues --- 0.01596 0.01678 0.01733 0.01854 0.01897 Eigenvalues --- 0.01910 0.01924 0.02021 0.02025 0.02034 Eigenvalues --- 0.02037 0.02040 0.02041 0.02042 0.02051 Eigenvalues --- 0.02056 0.02060 0.02066 0.02080 0.02099 Eigenvalues --- 0.02246 0.02420 0.02960 0.03561 0.03649 Eigenvalues --- 0.05510 0.06288 0.06797 0.06866 0.06896 Eigenvalues --- 0.06937 0.06993 0.07004 0.07011 0.07013 Eigenvalues --- 0.07033 0.07040 0.07053 0.07071 0.07075 Eigenvalues --- 0.07093 0.07096 0.07101 0.07117 0.07131 Eigenvalues --- 0.07155 0.07164 0.07169 0.07208 0.07241 Eigenvalues --- 0.07332 0.08164 0.09809 0.12284 0.13732 Eigenvalues --- 0.13904 0.14372 0.14635 0.14811 0.15911 Eigenvalues --- 0.15965 0.15976 0.15986 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16012 Eigenvalues --- 0.16020 0.16027 0.16040 0.16050 0.16055 Eigenvalues --- 0.16085 0.16128 0.16160 0.16249 0.16472 Eigenvalues --- 0.16598 0.16753 0.20583 0.21191 0.21501 Eigenvalues --- 0.21578 0.22762 0.22961 0.23107 0.23462 Eigenvalues --- 0.23475 0.23488 0.23489 0.23494 0.23551 Eigenvalues --- 0.23729 0.24721 0.24905 0.24916 0.24919 Eigenvalues --- 0.24931 0.24985 0.24997 0.25000 0.25039 Eigenvalues --- 0.25202 0.25746 0.26216 0.26633 0.27285 Eigenvalues --- 0.29182 0.29467 0.29877 0.30054 0.30076 Eigenvalues --- 0.30158 0.30204 0.30238 0.30267 0.30430 Eigenvalues --- 0.30504 0.30701 0.31498 0.33030 0.33145 Eigenvalues --- 0.33168 0.33175 0.33184 0.33245 0.33260 Eigenvalues --- 0.33278 0.33303 0.33320 0.33375 0.33386 Eigenvalues --- 0.33390 0.33401 0.33416 0.33416 0.33423 Eigenvalues --- 0.33424 0.33429 0.33430 0.33432 0.33457 Eigenvalues --- 0.33464 0.33466 0.33488 0.33496 0.33505 Eigenvalues --- 0.33508 0.33524 0.33544 0.33616 0.33711 Eigenvalues --- 0.33956 0.34042 0.34242 0.34289 0.34480 Eigenvalues --- 0.34486 0.34488 0.34529 0.34552 0.34567 Eigenvalues --- 0.34579 0.34973 0.35876 0.36769 0.37533 Eigenvalues --- 0.38029 0.39132 0.39394 0.40456 0.41209 Eigenvalues --- 0.41917 0.42083 0.42237 0.42671 0.43740 Eigenvalues --- 0.43920 0.44210 0.44474 0.44726 0.44856 Eigenvalues --- 0.44930 0.45047 0.45090 0.45170 0.45626 Eigenvalues --- 0.46135 0.49900 0.52578 0.60320 0.64892 Eigenvalues --- 0.75141 0.79947 0.90397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.68865040D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.68D-07 SmlDif= 1.00D-05 RMS Error= 0.3418967259D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.57280 -1.11847 -1.03367 0.39756 0.18179 Iteration 1 RMS(Cart)= 0.00370914 RMS(Int)= 0.00002700 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.93D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50518 -0.00000 0.00001 -0.00001 -0.00000 3.50518 R2 3.54476 0.00003 0.00007 0.00000 0.00007 3.54483 R3 4.41619 0.00003 0.00003 0.00003 0.00006 4.41625 R4 3.50516 0.00000 0.00001 -0.00000 0.00001 3.50517 R5 3.54477 0.00002 0.00005 0.00001 0.00007 3.54484 R6 4.41619 0.00003 0.00001 0.00004 0.00005 4.41624 R7 2.68420 0.00002 -0.00020 -0.00001 -0.00021 2.68399 R8 2.68155 0.00001 0.00016 0.00003 0.00019 2.68173 R9 2.64750 0.00003 0.00011 0.00004 0.00015 2.64766 R10 2.86141 -0.00001 0.00007 -0.00002 0.00004 2.86146 R11 2.06165 0.00001 -0.00002 0.00000 -0.00001 2.06163 R12 2.63976 -0.00001 -0.00012 -0.00003 -0.00015 2.63961 R13 2.64227 0.00003 0.00011 0.00004 0.00015 2.64242 R14 2.85685 -0.00001 0.00004 -0.00001 0.00003 2.85688 R15 2.06176 0.00001 0.00000 0.00001 0.00001 2.06177 R16 2.64539 -0.00001 -0.00012 -0.00003 -0.00015 2.64523 R17 2.86298 -0.00001 -0.00000 -0.00001 -0.00001 2.86297 R18 2.07567 0.00001 -0.00001 0.00000 -0.00001 2.07566 R19 2.07296 0.00001 -0.00002 0.00001 -0.00001 2.07294 R20 2.07657 0.00002 -0.00004 0.00002 -0.00002 2.07656 R21 2.07309 0.00000 -0.00000 -0.00000 -0.00000 2.07309 R22 2.07342 0.00002 -0.00003 0.00001 -0.00001 2.07341 R23 2.07787 0.00001 -0.00002 0.00001 -0.00001 2.07786 R24 2.70631 0.00004 -0.00004 0.00003 -0.00001 2.70630 R25 2.70442 0.00003 -0.00002 0.00001 -0.00001 2.70440 R26 2.63396 -0.00001 -0.00004 -0.00000 -0.00004 2.63393 R27 2.85847 -0.00001 0.00006 -0.00002 0.00004 2.85851 R28 2.06061 0.00001 -0.00001 0.00001 -0.00000 2.06060 R29 2.64974 0.00003 0.00001 0.00001 0.00002 2.64976 R30 2.63096 -0.00001 -0.00003 0.00000 -0.00003 2.63093 R31 2.85286 -0.00001 0.00004 -0.00002 0.00002 2.85288 R32 2.06028 0.00001 -0.00001 0.00001 -0.00000 2.06028 R33 2.65622 0.00001 0.00004 -0.00000 0.00004 2.65625 R34 2.86170 -0.00002 0.00008 -0.00002 0.00006 2.86176 R35 2.07491 0.00000 -0.00005 0.00001 -0.00004 2.07488 R36 2.07326 0.00001 -0.00001 0.00001 -0.00000 2.07326 R37 2.07605 0.00001 0.00001 0.00000 0.00001 2.07606 R38 2.06584 0.00001 -0.00000 -0.00000 -0.00000 2.06584 R39 2.07695 0.00000 -0.00003 0.00001 -0.00002 2.07693 R40 2.07247 0.00001 -0.00003 0.00001 -0.00002 2.07246 R41 2.68419 0.00002 -0.00021 -0.00000 -0.00021 2.68398 R42 2.68157 0.00001 0.00017 0.00003 0.00020 2.68177 R43 2.64751 0.00003 0.00011 0.00004 0.00015 2.64767 R44 2.86141 -0.00001 0.00006 -0.00002 0.00004 2.86145 R45 2.06164 0.00001 -0.00002 0.00001 -0.00001 2.06163 R46 2.63975 -0.00001 -0.00013 -0.00003 -0.00015 2.63960 R47 2.64227 0.00003 0.00011 0.00004 0.00015 2.64243 R48 2.85685 -0.00001 0.00004 -0.00002 0.00003 2.85688 R49 2.06176 0.00001 0.00000 0.00001 0.00001 2.06177 R50 2.64537 -0.00001 -0.00013 -0.00003 -0.00016 2.64522 R51 2.86296 -0.00001 -0.00001 -0.00001 -0.00001 2.86295 R52 2.07566 0.00001 -0.00002 0.00001 -0.00001 2.07565 R53 2.07295 0.00001 -0.00002 0.00001 -0.00001 2.07294 R54 2.07658 0.00002 -0.00003 0.00002 -0.00001 2.07657 R55 2.07310 -0.00000 -0.00001 0.00000 -0.00000 2.07309 R56 2.07342 0.00002 -0.00003 0.00001 -0.00001 2.07341 R57 2.07787 0.00001 -0.00002 0.00001 -0.00001 2.07785 R58 2.70631 0.00004 -0.00005 0.00003 -0.00001 2.70630 R59 2.70442 0.00002 -0.00004 0.00002 -0.00002 2.70440 R60 2.63396 -0.00001 -0.00004 -0.00000 -0.00004 2.63392 R61 2.85846 -0.00001 0.00006 -0.00002 0.00004 2.85850 R62 2.06061 0.00001 -0.00001 0.00001 -0.00000 2.06060 R63 2.64975 0.00002 0.00002 0.00001 0.00003 2.64977 R64 2.63095 -0.00001 -0.00003 0.00000 -0.00003 2.63092 R65 2.85286 -0.00002 0.00005 -0.00002 0.00002 2.85289 R66 2.06029 0.00001 -0.00001 0.00001 -0.00000 2.06029 R67 2.65621 0.00001 0.00005 -0.00000 0.00005 2.65626 R68 2.86170 -0.00002 0.00008 -0.00002 0.00006 2.86177 R69 2.07490 0.00001 -0.00005 0.00001 -0.00004 2.07487 R70 2.07326 0.00001 -0.00001 0.00001 -0.00000 2.07326 R71 2.07606 0.00001 0.00001 0.00000 0.00001 2.07607 R72 2.06583 0.00002 -0.00001 0.00001 0.00000 2.06583 R73 2.07696 0.00000 -0.00002 0.00001 -0.00002 2.07694 R74 2.07247 0.00001 -0.00003 0.00001 -0.00002 2.07245 R75 2.08069 0.00001 -0.00003 0.00001 -0.00002 2.08067 R76 2.07488 0.00001 0.00005 0.00003 0.00008 2.07495 R77 2.07447 0.00001 -0.00008 -0.00001 -0.00009 2.07438 R78 2.08069 0.00001 -0.00003 0.00001 -0.00002 2.08067 R79 2.07488 0.00001 0.00005 0.00003 0.00008 2.07495 R80 2.07447 0.00001 -0.00008 -0.00001 -0.00009 2.07439 R81 2.07979 0.00001 -0.00002 0.00001 -0.00001 2.07978 R82 2.07280 0.00001 -0.00002 0.00001 -0.00001 2.07279 R83 2.07603 0.00001 -0.00002 0.00001 -0.00001 2.07602 R84 2.07280 0.00001 -0.00002 0.00001 -0.00001 2.07279 R85 2.07603 0.00001 -0.00002 0.00001 -0.00001 2.07602 R86 2.07979 0.00001 -0.00002 0.00001 -0.00001 2.07978 A1 1.86231 0.00002 -0.00012 0.00000 -0.00012 1.86219 A2 1.89109 0.00003 0.00002 0.00003 0.00005 1.89114 A3 1.33319 -0.00000 -0.00007 0.00001 -0.00006 1.33313 A4 1.86232 0.00002 -0.00009 -0.00001 -0.00010 1.86222 A5 1.89123 0.00002 0.00007 0.00003 0.00009 1.89132 A6 1.33322 -0.00002 -0.00008 0.00001 -0.00007 1.33315 A7 2.08182 -0.00004 0.00008 -0.00004 0.00003 2.08185 A8 2.11603 0.00004 -0.00009 0.00004 -0.00005 2.11599 A9 2.07595 0.00000 0.00001 0.00000 0.00001 2.07596 A10 2.08335 -0.00000 0.00000 -0.00001 -0.00001 2.08335 A11 2.14009 0.00001 0.00002 0.00001 0.00003 2.14012 A12 2.05964 -0.00001 -0.00002 -0.00000 -0.00003 2.05962 A13 2.06939 -0.00000 0.00004 0.00000 0.00004 2.06943 A14 2.13332 -0.00000 0.00000 0.00001 0.00001 2.13333 A15 2.08033 0.00001 -0.00004 -0.00001 -0.00005 2.08028 A16 2.05333 -0.00000 0.00001 -0.00000 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0.00052 D157 0.02108 0.00000 0.00005 -0.00005 -0.00000 0.02108 D158 -3.11970 0.00000 -0.00008 -0.00003 -0.00011 -3.11982 D159 1.16756 0.00000 -0.00091 0.00017 -0.00074 1.16682 D160 -3.01634 0.00000 -0.00086 0.00016 -0.00070 -3.01704 D161 -0.90665 0.00000 -0.00095 0.00017 -0.00078 -0.90742 D162 -1.99580 -0.00000 -0.00107 0.00028 -0.00078 -1.99659 D163 0.10348 0.00000 -0.00102 0.00028 -0.00075 0.10274 D164 2.21317 -0.00000 -0.00111 0.00029 -0.00082 2.21235 D165 0.03375 -0.00000 0.00005 -0.00003 0.00001 0.03377 D166 -3.09358 -0.00000 0.00008 -0.00001 0.00006 -3.09351 D167 -3.10703 0.00000 -0.00008 -0.00001 -0.00010 -3.10713 D168 0.04883 0.00000 -0.00005 0.00001 -0.00005 0.04878 D169 3.11606 0.00000 0.00005 0.00001 0.00006 3.11612 D170 -0.02801 -0.00000 0.00016 -0.00005 0.00011 -0.02790 D171 -0.03993 0.00000 0.00002 -0.00000 0.00001 -0.03992 D172 3.09918 -0.00000 0.00013 -0.00007 0.00006 3.09925 D173 -2.91626 0.00000 -0.00038 0.00029 -0.00010 -2.91636 D174 -0.80101 -0.00000 -0.00036 0.00027 -0.00009 -0.80110 D175 1.27343 0.00000 -0.00039 0.00029 -0.00010 1.27333 D176 0.24012 0.00000 -0.00035 0.00030 -0.00005 0.24007 D177 2.35537 0.00000 -0.00033 0.00029 -0.00004 2.35533 D178 -1.85338 0.00000 -0.00036 0.00031 -0.00005 -1.85342 D179 -0.01185 0.00000 -0.00016 0.00007 -0.00009 -0.01195 D180 3.06999 0.00001 -0.00009 0.00004 -0.00005 3.06994 D181 3.12728 -0.00000 -0.00005 0.00001 -0.00004 3.12724 D182 -0.07406 0.00000 0.00002 -0.00002 -0.00000 -0.07406 D183 -0.70975 -0.00000 0.00085 -0.00032 0.00053 -0.70922 D184 1.36749 0.00000 0.00088 -0.00032 0.00056 1.36805 D185 -2.83053 0.00000 0.00086 -0.00031 0.00055 -2.82998 D186 2.49498 -0.00001 0.00078 -0.00029 0.00049 2.49547 D187 -1.71097 -0.00001 0.00081 -0.00029 0.00052 -1.71045 D188 0.37419 -0.00001 0.00079 -0.00028 0.00051 0.37470 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.029328 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-2.416757D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:20:13 2016, MaxMem= 2147483648 cpu: 14.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.39D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732125 0.201602 0.958995 2 15 0 1.732062 -0.201585 0.958687 3 6 0 -3.332878 -0.182368 0.104209 4 6 0 -4.456169 0.658975 0.322445 5 6 0 -5.688662 0.322549 -0.252709 6 1 0 -6.541389 0.981177 -0.081600 7 6 0 -5.863811 -0.834559 -1.015289 8 6 0 -4.764537 -1.685755 -1.164725 9 1 0 -4.885295 -2.617624 -1.719169 10 6 0 -3.510171 -1.391212 -0.617695 11 6 0 -4.386800 1.908376 1.175113 12 1 0 -3.861522 2.726895 0.664647 13 6 0 -2.396991 -2.401068 -0.808239 14 1 0 -1.851459 -2.598949 0.122738 15 6 0 -1.308666 1.979566 0.536716 16 6 0 -0.614433 2.712390 1.552567 17 6 0 -0.169584 4.006520 1.287894 18 1 0 0.356885 4.548358 2.074195 19 6 0 -0.377464 4.630196 0.049363 20 6 0 -1.089231 3.929835 -0.920783 21 1 0 -1.283404 4.404976 -1.882653 22 6 0 -1.569738 2.625253 -0.713485 23 6 0 -0.365369 2.139766 2.930320 24 1 0 0.327989 1.289390 2.889445 25 6 0 -2.408936 2.024518 -1.821728 26 1 0 -2.229711 0.955587 -1.964357 27 6 0 3.332832 0.182322 0.103911 28 6 0 4.456111 -0.659021 0.322178 29 6 0 5.688677 -0.322472 -0.252761 30 1 0 6.541392 -0.981118 -0.081673 31 6 0 5.863924 0.834780 -1.015092 32 6 0 4.764638 1.685950 -1.164607 33 1 0 4.885440 2.617888 -1.718925 34 6 0 3.510192 1.391254 -0.617865 35 6 0 4.386657 -1.908520 1.174690 36 1 0 3.861002 -2.726846 0.664316 37 6 0 2.396926 2.400960 -0.808608 38 1 0 1.851370 2.598955 0.122332 39 6 0 1.308517 -1.979551 0.536493 40 6 0 0.614556 -2.712427 1.552491 41 6 0 0.169813 -4.006612 1.287920 42 1 0 -0.356445 -4.548497 2.074329 43 6 0 0.377535 -4.630295 0.049359 44 6 0 1.088987 -3.929851 -0.920953 45 1 0 1.283009 -4.404971 -1.882865 46 6 0 1.569434 -2.625229 -0.713744 47 6 0 0.365788 -2.139855 2.930313 48 1 0 -0.327467 -1.289395 2.889616 49 6 0 2.408529 -2.024527 -1.822090 50 1 0 2.229552 -0.955537 -1.964553 51 14 0 -0.000165 0.000026 -0.597013 52 1 0 3.478271 -2.131156 -1.593529 53 1 0 2.204113 -2.541774 -2.767294 54 1 0 -2.804430 -3.352595 -1.172159 55 1 0 -1.655635 -2.054797 -1.542756 56 1 0 -3.478658 2.130842 -1.592965 57 1 0 -2.204823 2.541929 -2.766910 58 1 0 5.397119 -2.253971 1.425560 59 1 0 3.838932 -1.721686 2.108825 60 1 0 2.804238 3.352471 -1.172713 61 1 0 1.655650 2.054418 -1.543071 62 1 0 -0.064722 -2.904684 3.588627 63 1 0 1.299617 -1.769364 3.374878 64 1 0 -5.397286 2.253535 1.426299 65 1 0 -3.838761 1.721595 2.109068 66 1 0 0.065170 2.904606 3.588601 67 1 0 -1.299069 1.769133 3.375029 68 6 0 -7.194741 -1.157640 -1.655419 69 1 0 -7.236979 -0.779090 -2.688477 70 1 0 -7.362654 -2.241950 -1.696913 71 1 0 -8.023594 -0.698190 -1.101442 72 6 0 7.194968 1.158036 -1.654897 73 1 0 7.237454 0.779636 -2.687999 74 1 0 7.362819 2.242363 -1.696199 75 1 0 8.023736 0.698562 -1.100810 76 6 0 0.174012 6.009695 -0.218950 77 1 0 1.265958 5.970482 -0.350769 78 1 0 -0.260075 6.443432 -1.128110 79 1 0 -0.026559 6.687062 0.622371 80 6 0 -0.173668 -6.009948 -0.218737 81 1 0 0.260136 -6.443522 -1.128109 82 1 0 0.027553 -6.687261 0.622475 83 1 0 -1.265690 -5.971132 -0.350020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1120990 0.0719990 0.0513206 Leave Link 202 at Fri Jul 1 00:20:13 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.2053480811 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906528081 Hartrees. Nuclear repulsion after empirical dispersion term = 5233.0146952730 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:20:14 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.50D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1187369543 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:22:28 2016, MaxMem= 2147483648 cpu: 1067.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:22:28 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000084 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57635818297 Leave Link 401 at Fri Jul 1 00:22:42 2016, MaxMem= 2147483648 cpu: 110.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92598654649 DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92598654649 IErMin= 1 ErrMin= 2.50D-04 ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-05 BMatP= 6.27D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.68D-05 MaxDP=1.98D-03 OVMax= 2.54D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.68D-05 CP: 1.00D+00 E= -2369.92608543665 Delta-E= -0.000098890160 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608543665 IErMin= 2 ErrMin= 7.31D-06 ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 6.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-02 0.100D+01 Coeff: -0.371D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.47D-04 DE=-9.89D-05 OVMax= 2.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569392243 Delta-E= 0.000391514221 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569392243 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 3.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.50D-06 MaxDP=2.47D-04 DE= 3.92D-04 OVMax= 8.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2369.92569678989 Delta-E= -0.000002867462 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569678989 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.368D+00 0.632D+00 Coeff: 0.368D+00 0.632D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=3.18D-04 DE=-2.87D-06 OVMax= 1.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 9.98D-01 E= -2369.92569180229 Delta-E= 0.000004987599 Rises=F Damp=F DIIS: error= 8.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569678989 IErMin= 1 ErrMin= 3.93D-05 ErrMax= 8.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-06 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-02 0.599D+00 0.397D+00 Coeff: 0.399D-02 0.599D+00 0.397D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.42D-06 MaxDP=2.18D-04 DE= 4.99D-06 OVMax= 8.91D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.56D-07 CP: 1.00D+00 1.01D+00 4.29D-01 E= -2369.92570048714 Delta-E= -0.000008684843 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570048714 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-07 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.764D-02 0.403D+00 0.278D+00 0.327D+00 Coeff: -0.764D-02 0.403D+00 0.278D+00 0.327D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.18D-07 MaxDP=5.00D-05 DE=-8.68D-06 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.68D-07 CP: 1.00D+00 1.02D+00 4.26D-01 5.83D-01 E= -2369.92570073338 Delta-E= -0.000000246241 Rises=F Damp=F DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570073338 IErMin= 5 ErrMin= 2.99D-06 ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-09 BMatP= 2.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-02 0.149D+00 0.105D+00 0.178D+00 0.573D+00 Coeff: -0.412D-02 0.149D+00 0.105D+00 0.178D+00 0.573D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=8.47D-06 DE=-2.46D-07 OVMax= 3.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.75D-08 CP: 1.00D+00 1.02D+00 4.22D-01 5.93D-01 8.22D-01 E= -2369.92570073499 Delta-E= -0.000000001607 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570073499 IErMin= 6 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 6.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.587D-01 0.422D-01 0.914D-01 0.460D+00 0.350D+00 Coeff: -0.195D-02 0.587D-01 0.422D-01 0.914D-01 0.460D+00 0.350D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.38D-08 MaxDP=3.70D-06 DE=-1.61D-09 OVMax= 2.13D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.02D+00 4.25D-01 5.94D-01 8.40D-01 CP: 4.82D-01 E= -2369.92570074092 Delta-E= -0.000000005938 Rises=F Damp=F DIIS: error= 3.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570074092 IErMin= 7 ErrMin= 3.37D-07 ErrMax= 3.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.185D-01 0.136D-01 0.352D-01 0.206D+00 0.209D+00 Coeff-Com: 0.518D+00 Coeff: -0.739D-03 0.185D-01 0.136D-01 0.352D-01 0.206D+00 0.209D+00 Coeff: 0.518D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=3.47D-06 DE=-5.94D-09 OVMax= 5.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.26D-08 CP: 1.00D+00 1.02D+00 4.26D-01 5.92D-01 8.53D-01 CP: 5.25D-01 7.31D-01 E= -2369.92570074106 Delta-E= -0.000000000141 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92570074106 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.86D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-03 0.466D-02 0.356D-02 0.119D-01 0.766D-01 0.918D-01 Coeff-Com: 0.330D+00 0.482D+00 Coeff: -0.234D-03 0.466D-02 0.356D-02 0.119D-01 0.766D-01 0.918D-01 Coeff: 0.330D+00 0.482D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.30D-09 MaxDP=2.32D-06 DE=-1.41D-10 OVMax= 3.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.79D-09 CP: 1.00D+00 1.02D+00 4.25D-01 5.96D-01 8.49D-01 CP: 5.14D-01 7.93D-01 4.55D-01 E= -2369.92570074110 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92570074110 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-12 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-04 0.793D-03 0.680D-03 0.364D-02 0.252D-01 0.354D-01 Coeff-Com: 0.155D+00 0.355D+00 0.425D+00 Coeff: -0.736D-04 0.793D-03 0.680D-03 0.364D-02 0.252D-01 0.354D-01 Coeff: 0.155D+00 0.355D+00 0.425D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=6.68D-07 DE=-3.27D-11 OVMax= 8.81D-07 SCF Done: E(RB97D) = -2369.92570074 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0032 KE= 2.362365561599D+03 PE=-1.602562716320D+04 EE= 6.060321205582D+03 Leave Link 502 at Fri Jul 1 00:26:13 2016, MaxMem= 2147483648 cpu: 1665.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:26:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:26:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:26:51 2016, MaxMem= 2147483648 cpu: 292.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole =-1.33775065D-05-9.83161413D-05-4.30712850D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000032558 0.000003375 -0.000014563 2 15 -0.000034942 0.000003621 -0.000009313 3 6 -0.000056233 0.000052367 -0.000001276 4 6 0.000004370 -0.000040242 0.000055698 5 6 0.000009090 0.000026768 -0.000009421 6 1 0.000006505 -0.000004831 0.000001502 7 6 0.000041230 -0.000011294 -0.000000841 8 6 -0.000028403 0.000000114 0.000006089 9 1 -0.000002991 0.000006467 -0.000010644 10 6 0.000007487 0.000012366 -0.000005511 11 6 0.000018219 0.000028350 -0.000036769 12 1 -0.000009044 -0.000007483 -0.000001529 13 6 0.000016566 -0.000039052 0.000004482 14 1 0.000003161 0.000006334 0.000004127 15 6 0.000012559 0.000023033 -0.000014014 16 6 -0.000009885 -0.000008548 0.000051068 17 6 -0.000015319 0.000025601 0.000011388 18 1 -0.000000166 -0.000007874 0.000004005 19 6 0.000013190 -0.000028939 -0.000024946 20 6 -0.000008136 -0.000002389 0.000017181 21 1 0.000002172 0.000004346 -0.000013020 22 6 0.000016641 -0.000001228 -0.000047041 23 6 0.000018919 -0.000018530 -0.000018689 24 1 -0.000006109 0.000008416 -0.000000084 25 6 -0.000022589 -0.000020938 0.000042577 26 1 -0.000007769 0.000007999 -0.000006130 27 6 0.000061345 -0.000064438 -0.000006425 28 6 -0.000006421 0.000044335 0.000049141 29 6 -0.000008709 -0.000024246 -0.000007916 30 1 -0.000006390 0.000005210 0.000003576 31 6 -0.000040754 0.000008701 -0.000002296 32 6 0.000025712 0.000001216 0.000003835 33 1 0.000002879 -0.000007046 -0.000010484 34 6 -0.000006515 -0.000000422 -0.000001218 35 6 -0.000016106 -0.000029322 -0.000032444 36 1 0.000004797 0.000006948 -0.000003910 37 6 -0.000018085 0.000035805 0.000005222 38 1 -0.000000631 -0.000005634 0.000003168 39 6 -0.000019893 -0.000025834 -0.000013942 40 6 0.000007745 0.000012066 0.000046207 41 6 0.000017026 -0.000023688 0.000009756 42 1 -0.000001761 0.000008390 0.000004771 43 6 -0.000008829 0.000029173 -0.000022988 44 6 0.000005779 0.000001150 0.000017443 45 1 -0.000003710 -0.000003806 -0.000011530 46 6 -0.000015067 0.000002545 -0.000047158 47 6 -0.000017703 0.000015703 -0.000018632 48 1 0.000009099 -0.000009571 -0.000000161 49 6 0.000024407 0.000018425 0.000047580 50 1 0.000011696 -0.000009113 -0.000004784 51 14 -0.000005671 -0.000001411 -0.000015790 52 1 -0.000008649 -0.000008289 0.000000776 53 1 -0.000006491 0.000006632 -0.000017036 54 1 -0.000001861 0.000021811 -0.000002777 55 1 -0.000011912 -0.000003465 -0.000009593 56 1 0.000010244 0.000005963 0.000000086 57 1 0.000005594 -0.000006123 -0.000016618 58 1 -0.000012001 0.000001688 0.000001285 59 1 0.000006697 -0.000000873 0.000016341 60 1 -0.000000124 -0.000021174 -0.000002644 61 1 0.000017996 0.000002402 -0.000009736 62 1 -0.000003364 0.000014440 0.000006592 63 1 -0.000000720 -0.000008709 0.000002567 64 1 0.000010857 -0.000001769 0.000000446 65 1 -0.000007202 0.000000809 0.000016892 66 1 0.000003162 -0.000014323 0.000006613 67 1 0.000002256 0.000008986 0.000003551 68 6 -0.000033170 -0.000005835 0.000012759 69 1 0.000002879 0.000004082 -0.000010137 70 1 -0.000000698 0.000014538 0.000001137 71 1 0.000010130 0.000001018 0.000004177 72 6 0.000032752 0.000006465 0.000011990 73 1 -0.000002635 -0.000004242 -0.000010226 74 1 0.000000625 -0.000014513 0.000001212 75 1 -0.000009740 -0.000000967 0.000004154 76 6 -0.000001058 0.000043871 0.000017404 77 1 -0.000006479 -0.000008114 -0.000005954 78 1 0.000011450 -0.000008384 -0.000010344 79 1 0.000008004 -0.000006274 0.000005805 80 6 -0.000001153 -0.000043802 0.000017020 81 1 -0.000011135 0.000008950 -0.000010759 82 1 -0.000007845 0.000007734 0.000005238 83 1 0.000008273 0.000004524 -0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064438 RMS 0.000018177 Leave Link 716 at Fri Jul 1 00:26:51 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061211 RMS 0.000010983 Search for a local minimum. Step number 32 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10983D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -6.59D-07 DEPred=-2.42D-07 R= 2.73D+00 Trust test= 2.73D+00 RLast= 5.27D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00008 0.00037 0.00274 0.00445 0.00447 Eigenvalues --- 0.00460 0.00473 0.00479 0.00484 0.00488 Eigenvalues --- 0.00521 0.00560 0.01088 0.01162 0.01223 Eigenvalues --- 0.01265 0.01273 0.01300 0.01311 0.01323 Eigenvalues --- 0.01385 0.01410 0.01426 0.01441 0.01453 Eigenvalues --- 0.01603 0.01692 0.01734 0.01827 0.01886 Eigenvalues --- 0.01910 0.01918 0.02015 0.02026 0.02034 Eigenvalues --- 0.02037 0.02040 0.02042 0.02043 0.02054 Eigenvalues --- 0.02057 0.02060 0.02065 0.02081 0.02097 Eigenvalues --- 0.02217 0.02371 0.02964 0.03597 0.03677 Eigenvalues --- 0.05534 0.06199 0.06801 0.06868 0.06911 Eigenvalues --- 0.06941 0.06995 0.07004 0.07013 0.07017 Eigenvalues --- 0.07034 0.07042 0.07053 0.07071 0.07075 Eigenvalues --- 0.07094 0.07096 0.07101 0.07117 0.07130 Eigenvalues --- 0.07154 0.07165 0.07169 0.07207 0.07213 Eigenvalues --- 0.07306 0.08192 0.09880 0.12493 0.13728 Eigenvalues --- 0.13919 0.14396 0.14678 0.14766 0.15916 Eigenvalues --- 0.15968 0.15977 0.15982 0.15997 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16011 Eigenvalues --- 0.16020 0.16039 0.16041 0.16050 0.16055 Eigenvalues --- 0.16092 0.16122 0.16150 0.16260 0.16502 Eigenvalues --- 0.16575 0.16754 0.20679 0.21191 0.21485 Eigenvalues --- 0.21579 0.22755 0.22960 0.23177 0.23464 Eigenvalues --- 0.23475 0.23488 0.23490 0.23498 0.23557 Eigenvalues --- 0.23704 0.24725 0.24906 0.24917 0.24921 Eigenvalues --- 0.24930 0.24986 0.24997 0.25000 0.25037 Eigenvalues --- 0.25198 0.25841 0.26359 0.26703 0.27322 Eigenvalues --- 0.29181 0.29509 0.29877 0.30054 0.30077 Eigenvalues --- 0.30158 0.30199 0.30238 0.30294 0.30418 Eigenvalues --- 0.30505 0.30878 0.31475 0.33052 0.33150 Eigenvalues --- 0.33170 0.33175 0.33184 0.33245 0.33272 Eigenvalues --- 0.33278 0.33308 0.33320 0.33376 0.33389 Eigenvalues --- 0.33395 0.33402 0.33416 0.33416 0.33424 Eigenvalues --- 0.33427 0.33430 0.33432 0.33433 0.33458 Eigenvalues --- 0.33464 0.33477 0.33487 0.33496 0.33505 Eigenvalues --- 0.33508 0.33523 0.33550 0.33615 0.33714 Eigenvalues --- 0.33959 0.34035 0.34252 0.34400 0.34480 Eigenvalues --- 0.34487 0.34489 0.34531 0.34552 0.34568 Eigenvalues --- 0.34579 0.34973 0.35874 0.36522 0.37659 Eigenvalues --- 0.38059 0.39178 0.39492 0.40746 0.41557 Eigenvalues --- 0.41759 0.42080 0.42392 0.42683 0.43743 Eigenvalues --- 0.43886 0.44212 0.44453 0.44741 0.44819 Eigenvalues --- 0.44955 0.45064 0.45154 0.45182 0.45538 Eigenvalues --- 0.46198 0.49627 0.50517 0.60257 0.64605 Eigenvalues --- 0.76272 0.79793 0.83582 Eigenvalue 1 is 7.89D-05 Eigenvector: D47 D131 D50 D134 D48 1 -0.29438 -0.29270 -0.29156 -0.29015 -0.28781 D49 D132 D133 D51 D52 1 -0.28688 -0.28618 -0.28523 -0.28499 -0.28407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.88965529D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.17D-07 SmlDif= 1.00D-05 RMS Error= 0.3108783646D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.16521 -1.22936 -0.33958 0.29750 0.10622 Iteration 1 RMS(Cart)= 0.00447834 RMS(Int)= 0.00004058 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.68D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50518 -0.00000 -0.00001 0.00001 0.00000 3.50518 R2 3.54483 0.00002 0.00009 -0.00003 0.00007 3.54490 R3 4.41625 0.00003 0.00012 0.00001 0.00014 4.41639 R4 3.50517 -0.00000 -0.00000 0.00000 0.00000 3.50517 R5 3.54484 0.00001 0.00008 -0.00002 0.00006 3.54490 R6 4.41624 0.00002 0.00011 0.00002 0.00013 4.41637 R7 2.68399 0.00004 -0.00020 0.00003 -0.00017 2.68382 R8 2.68173 -0.00001 0.00019 0.00000 0.00019 2.68193 R9 2.64766 0.00002 0.00018 0.00002 0.00020 2.64786 R10 2.86146 -0.00002 0.00003 -0.00003 -0.00001 2.86145 R11 2.06163 0.00001 -0.00001 0.00000 -0.00000 2.06163 R12 2.63961 -0.00001 -0.00016 -0.00003 -0.00019 2.63942 R13 2.64242 0.00003 0.00018 0.00003 0.00021 2.64263 R14 2.85688 -0.00001 0.00002 -0.00002 -0.00000 2.85687 R15 2.06177 0.00001 0.00002 0.00001 0.00003 2.06180 R16 2.64523 -0.00000 -0.00017 -0.00002 -0.00019 2.64505 R17 2.86297 -0.00002 -0.00003 0.00000 -0.00003 2.86295 R18 2.07566 0.00001 -0.00000 0.00001 0.00001 2.07567 R19 2.07294 0.00001 -0.00001 0.00001 -0.00000 2.07294 R20 2.07656 0.00002 0.00000 0.00001 0.00002 2.07657 R21 2.07309 0.00000 0.00000 0.00000 0.00000 2.07309 R22 2.07341 0.00002 0.00000 0.00001 0.00001 2.07342 R23 2.07786 0.00001 -0.00000 0.00001 0.00001 2.07787 R24 2.70630 0.00005 0.00002 -0.00000 0.00002 2.70632 R25 2.70440 0.00003 -0.00001 0.00001 -0.00001 2.70440 R26 2.63393 -0.00001 -0.00005 0.00002 -0.00003 2.63390 R27 2.85851 -0.00002 0.00003 -0.00002 0.00001 2.85851 R28 2.06060 0.00001 0.00000 0.00000 0.00001 2.06061 R29 2.64976 0.00002 0.00005 -0.00001 0.00004 2.64981 R30 2.63093 -0.00000 -0.00004 0.00002 -0.00002 2.63091 R31 2.85288 -0.00002 0.00001 -0.00003 -0.00002 2.85286 R32 2.06028 0.00001 0.00001 0.00001 0.00001 2.06030 R33 2.65625 0.00000 0.00005 -0.00002 0.00003 2.65629 R34 2.86176 -0.00003 0.00004 -0.00004 -0.00000 2.86175 R35 2.07488 0.00001 -0.00003 0.00002 -0.00001 2.07486 R36 2.07326 0.00002 0.00001 0.00000 0.00001 2.07327 R37 2.07606 0.00001 0.00001 0.00000 0.00002 2.07608 R38 2.06584 0.00001 0.00001 0.00001 0.00002 2.06586 R39 2.07693 0.00001 -0.00001 0.00001 -0.00000 2.07693 R40 2.07246 0.00002 -0.00000 0.00001 0.00001 2.07246 R41 2.68398 0.00005 -0.00020 0.00003 -0.00017 2.68381 R42 2.68177 -0.00001 0.00020 -0.00001 0.00019 2.68195 R43 2.64767 0.00002 0.00017 0.00002 0.00020 2.64786 R44 2.86145 -0.00002 0.00003 -0.00003 -0.00001 2.86144 R45 2.06163 0.00001 -0.00001 0.00000 -0.00000 2.06163 R46 2.63960 -0.00000 -0.00016 -0.00002 -0.00019 2.63941 R47 2.64243 0.00003 0.00018 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0.37435 -0.00001 0.00031 -0.00019 0.00012 0.37448 D105 -3.06968 -0.00000 0.00011 -0.00004 0.00006 -3.06962 D106 0.05620 0.00000 0.00008 0.00011 0.00019 0.05639 D107 -0.07315 0.00000 0.00005 0.00003 0.00008 -0.07307 D108 3.05273 0.00001 0.00003 0.00018 0.00021 3.05294 D109 3.06006 -0.00000 -0.00013 0.00001 -0.00012 3.05994 D110 -0.06434 -0.00000 -0.00009 0.00005 -0.00004 -0.06438 D111 0.06646 -0.00000 -0.00007 -0.00006 -0.00013 0.06633 D112 -3.05794 -0.00000 -0.00003 -0.00003 -0.00006 -3.05799 D113 -3.13520 -0.00000 0.00010 0.00005 0.00015 -3.13505 D114 0.02532 -0.00000 0.00003 0.00003 0.00006 0.02538 D115 0.02138 -0.00000 0.00012 -0.00010 0.00002 0.02141 D116 -3.10129 -0.00001 0.00006 -0.00012 -0.00006 -3.10135 D117 1.29744 -0.00000 -0.00004 -0.00011 -0.00015 1.29729 D118 -2.88121 -0.00000 -0.00001 -0.00013 -0.00013 -2.88134 D119 -0.77890 -0.00000 -0.00001 -0.00012 -0.00013 -0.77902 D120 -1.85966 -0.00000 -0.00006 0.00004 -0.00002 -1.85969 D121 0.24487 -0.00000 -0.00003 0.00003 -0.00001 0.24487 D122 2.34719 -0.00000 -0.00003 0.00003 0.00000 2.34719 D123 0.02936 -0.00000 -0.00009 -0.00006 -0.00015 0.02921 D124 -3.11374 -0.00000 -0.00022 -0.00014 -0.00036 -3.11410 D125 -3.09320 -0.00000 -0.00016 -0.00007 -0.00023 -3.09343 D126 0.04689 -0.00000 -0.00028 -0.00016 -0.00044 0.04644 D127 3.09607 0.00000 0.00004 0.00005 0.00009 3.09615 D128 -0.03641 0.00000 0.00007 0.00002 0.00009 -0.03632 D129 -0.04402 0.00000 0.00016 0.00014 0.00030 -0.04372 D130 3.10669 0.00000 0.00019 0.00011 0.00030 3.10699 D131 1.62939 0.00000 0.01543 0.00387 0.01930 1.64869 D132 -2.56973 0.00000 0.01509 0.00380 0.01889 -2.55084 D133 -0.45785 0.00000 0.01503 0.00377 0.01880 -0.43905 D134 -1.51376 0.00000 0.01530 0.00378 0.01908 -1.49468 D135 0.57030 0.00000 0.01496 0.00371 0.01867 0.58897 D136 2.68219 0.00000 0.01490 0.00368 0.01858 2.70077 D137 -0.01152 -0.00000 0.00002 0.00004 0.00005 -0.01147 D138 3.11369 -0.00000 -0.00003 0.00000 -0.00002 3.11367 D139 3.13913 -0.00000 0.00004 0.00001 0.00005 3.13918 D140 -0.01885 -0.00000 0.00000 -0.00002 -0.00002 -0.01887 D141 0.79663 0.00001 0.00048 -0.00017 0.00031 0.79694 D142 2.90061 -0.00000 0.00047 -0.00020 0.00027 2.90088 D143 -1.29566 0.00000 0.00053 -0.00020 0.00033 -1.29534 D144 -2.32799 0.00001 0.00052 -0.00013 0.00039 -2.32760 D145 -0.22402 -0.00000 0.00052 -0.00017 0.00035 -0.22367 D146 1.86290 0.00000 0.00057 -0.00017 0.00040 1.86330 D147 3.05642 -0.00000 0.00023 -0.00015 0.00007 3.05649 D148 -0.10731 -0.00001 0.00019 -0.00018 0.00001 -0.10730 D149 -0.04064 -0.00000 0.00014 -0.00014 -0.00000 -0.04064 D150 3.07881 -0.00000 0.00010 -0.00016 -0.00006 3.07875 D151 -3.04623 0.00000 -0.00013 0.00011 -0.00003 -3.04625 D152 0.15982 -0.00000 -0.00019 0.00014 -0.00005 0.15976 D153 0.04600 -0.00000 -0.00003 0.00009 0.00006 0.04606 D154 -3.03114 -0.00001 -0.00009 0.00012 0.00003 -3.03111 D155 3.14141 -0.00000 -0.00003 -0.00000 -0.00004 3.14138 D156 0.00052 0.00000 -0.00013 0.00008 -0.00005 0.00047 D157 0.02108 0.00000 0.00000 0.00002 0.00002 0.02110 D158 -3.11982 0.00000 -0.00009 0.00010 0.00001 -3.11981 D159 1.16682 0.00000 -0.00065 0.00034 -0.00031 1.16651 D160 -3.01704 0.00000 -0.00060 0.00034 -0.00026 -3.01730 D161 -0.90742 0.00000 -0.00068 0.00038 -0.00031 -0.90773 D162 -1.99659 0.00000 -0.00069 0.00032 -0.00037 -1.99696 D163 0.10274 0.00000 -0.00064 0.00032 -0.00032 0.10241 D164 2.21235 0.00000 -0.00072 0.00035 -0.00037 2.21199 D165 0.03377 -0.00000 0.00000 0.00004 0.00004 0.03381 D166 -3.09351 -0.00000 0.00004 0.00003 0.00006 -3.09345 D167 -3.10713 0.00000 -0.00009 0.00012 0.00003 -3.10709 D168 0.04878 0.00000 -0.00006 0.00011 0.00005 0.04883 D169 3.11612 0.00000 0.00009 -0.00009 0.00000 3.11612 D170 -0.02790 -0.00000 0.00011 -0.00009 0.00002 -0.02788 D171 -0.03992 0.00000 0.00005 -0.00007 -0.00002 -0.03994 D172 3.09925 -0.00000 0.00008 -0.00008 -0.00000 3.09924 D173 -2.91636 0.00000 -0.00071 0.00145 0.00074 -2.91562 D174 -0.80110 -0.00000 -0.00073 0.00148 0.00076 -0.80035 D175 1.27333 0.00000 -0.00073 0.00151 0.00077 1.27410 D176 0.24007 0.00000 -0.00067 0.00144 0.00076 0.24083 D177 2.35533 0.00000 -0.00069 0.00147 0.00078 2.35610 D178 -1.85342 0.00000 -0.00070 0.00149 0.00079 -1.85263 D179 -0.01195 0.00000 -0.00009 0.00003 -0.00007 -0.01201 D180 3.06994 0.00001 -0.00004 -0.00000 -0.00004 3.06990 D181 3.12724 -0.00000 -0.00007 0.00002 -0.00005 3.12719 D182 -0.07406 0.00000 -0.00002 -0.00001 -0.00003 -0.07409 D183 -0.70922 -0.00000 0.00019 -0.00035 -0.00017 -0.70938 D184 1.36805 -0.00000 0.00021 -0.00037 -0.00015 1.36790 D185 -2.82998 -0.00000 0.00022 -0.00036 -0.00014 -2.83012 D186 2.49547 -0.00001 0.00013 -0.00032 -0.00019 2.49528 D187 -1.71045 -0.00001 0.00016 -0.00033 -0.00018 -1.71062 D188 0.37470 -0.00001 0.00016 -0.00032 -0.00016 0.37454 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.036813 0.001800 NO RMS Displacement 0.004479 0.001200 NO Predicted change in Energy=-2.228174D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:26:53 2016, MaxMem= 2147483648 cpu: 13.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.59D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732083 0.201946 0.959010 2 15 0 1.732067 -0.201952 0.958727 3 6 0 -3.333024 -0.181901 0.104517 4 6 0 -4.456058 0.659623 0.322794 5 6 0 -5.688804 0.323226 -0.252091 6 1 0 -6.541377 0.982083 -0.081107 7 6 0 -5.864331 -0.833994 -1.014231 8 6 0 -4.765124 -1.685434 -1.163784 9 1 0 -4.886079 -2.617434 -1.717994 10 6 0 -3.510669 -1.390932 -0.617189 11 6 0 -4.386408 1.909314 1.175009 12 1 0 -3.860970 2.727545 0.664238 13 6 0 -2.397591 -2.400878 -0.807745 14 1 0 -1.852085 -2.598802 0.123240 15 6 0 -1.308362 1.979792 0.536344 16 6 0 -0.614125 2.712815 1.552063 17 6 0 -0.169238 4.006863 1.287136 18 1 0 0.357181 4.548886 2.073347 19 6 0 -0.377012 4.630275 0.048427 20 6 0 -1.088759 3.929723 -0.921581 21 1 0 -1.282879 4.404637 -1.883581 22 6 0 -1.569407 2.625222 -0.713991 23 6 0 -0.365287 2.140463 2.929973 24 1 0 0.327703 1.289783 2.889388 25 6 0 -2.408744 2.024359 -1.822057 26 1 0 -2.229715 0.955345 -1.964397 27 6 0 3.333022 0.181859 0.104255 28 6 0 4.456059 -0.659641 0.322579 29 6 0 5.688871 -0.323118 -0.252099 30 1 0 6.541444 -0.981970 -0.081102 31 6 0 5.864464 0.834206 -1.014057 32 6 0 4.765222 1.685584 -1.163732 33 1 0 4.886198 2.617626 -1.717864 34 6 0 3.510698 1.390939 -0.617388 35 6 0 4.386343 -1.909402 1.174678 36 1 0 3.860626 -2.727494 0.663984 37 6 0 2.397524 2.400724 -0.808164 38 1 0 1.852041 2.598830 0.122796 39 6 0 1.308254 -1.979796 0.536135 40 6 0 0.614253 -2.712850 1.551989 41 6 0 0.169415 -4.006930 1.287157 42 1 0 -0.356839 -4.548973 2.073465 43 6 0 0.377020 -4.630354 0.048418 44 6 0 1.088493 -3.929750 -0.921745 45 1 0 1.282435 -4.404642 -1.883792 46 6 0 1.569107 -2.625217 -0.714247 47 6 0 0.365664 -2.140501 2.929941 48 1 0 -0.327224 -1.289737 2.889484 49 6 0 2.408253 -2.024366 -1.822466 50 1 0 2.229242 -0.955349 -1.964789 51 14 0 -0.000128 -0.000002 -0.597063 52 1 0 3.477982 -2.131013 -1.593868 53 1 0 2.203879 -2.541484 -2.767754 54 1 0 -2.805096 -3.352392 -1.171647 55 1 0 -1.656173 -2.054690 -1.542245 56 1 0 -3.478438 2.130959 -1.593297 57 1 0 -2.204545 2.541473 -2.767386 58 1 0 5.396724 -2.255076 1.425567 59 1 0 3.838515 -1.722772 2.108804 60 1 0 2.804899 3.352191 -1.172332 61 1 0 1.656137 2.054230 -1.542546 62 1 0 -0.065153 -2.905317 3.588079 63 1 0 1.299671 -1.770520 3.374577 64 1 0 -5.396809 2.254769 1.426125 65 1 0 -3.838344 1.722738 2.109001 66 1 0 0.065543 2.905316 3.588061 67 1 0 -1.299176 1.770358 3.374745 68 6 0 -7.195393 -1.157644 -1.653793 69 1 0 -7.230752 -0.796841 -2.693426 70 1 0 -7.371617 -2.241231 -1.677445 71 1 0 -8.022588 -0.682478 -1.110793 72 6 0 7.195626 1.158020 -1.653331 73 1 0 7.231261 0.797229 -2.692959 74 1 0 7.371725 2.241628 -1.676933 75 1 0 8.022761 0.682948 -1.110156 76 6 0 0.174578 6.009661 -0.220177 77 1 0 1.266366 5.970115 -0.353250 78 1 0 -0.260379 6.443745 -1.128763 79 1 0 -0.024839 6.686894 0.621523 80 6 0 -0.174359 -6.009869 -0.219970 81 1 0 0.259910 -6.443604 -1.129051 82 1 0 0.026135 -6.687203 0.621397 83 1 0 -1.266288 -5.970737 -0.351977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121023 0.0719967 0.0513163 Leave Link 202 at Fri Jul 1 00:26:53 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1438729463 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906457994 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9532271470 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:26:53 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1188762590 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:29:06 2016, MaxMem= 2147483648 cpu: 1056.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:29:06 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000001 0.000054 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57633787081 Leave Link 401 at Fri Jul 1 00:29:20 2016, MaxMem= 2147483648 cpu: 110.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92594346655 DIIS: error= 3.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92594346655 IErMin= 1 ErrMin= 3.10D-04 ErrMax= 3.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-05 BMatP= 9.04D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.76D-05 MaxDP=1.97D-03 OVMax= 3.11D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.76D-05 CP: 1.00D+00 E= -2369.92608779111 Delta-E= -0.000144324554 Rises=F Damp=F DIIS: error= 8.99D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608779111 IErMin= 2 ErrMin= 8.99D-06 ErrMax= 8.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-07 BMatP= 9.04D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-02 0.100D+01 Coeff: -0.483D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.35D-04 DE=-1.44D-04 OVMax= 2.17D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569440569 Delta-E= 0.000393385421 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569440569 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-06 BMatP= 6.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=2.35D-04 DE= 3.93D-04 OVMax= 7.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2369.92569908122 Delta-E= -0.000004675529 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569908122 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 6.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D+00 0.764D+00 Coeff: 0.236D+00 0.764D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=2.54D-04 DE=-4.68D-06 OVMax= 9.69D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.31D-06 CP: 1.00D+00 1.01D+00 E= -2369.92569372706 Delta-E= 0.000005354157 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569908122 IErMin= 2 ErrMin= 3.31D-05 ErrMax= 7.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-06 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D-03 0.662D+00 0.337D+00 Coeff: 0.626D-03 0.662D+00 0.337D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=1.83D-04 DE= 5.35D-06 OVMax= 7.39D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.94D-07 CP: 1.00D+00 1.02D+00 3.68D-01 E= -2369.92570080608 Delta-E= -0.000007079018 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570080608 IErMin= 4 ErrMin= 1.34D-05 ErrMax= 1.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.438D+00 0.236D+00 0.333D+00 Coeff: -0.755D-02 0.438D+00 0.236D+00 0.333D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.67D-07 MaxDP=5.23D-05 DE=-7.08D-06 OVMax= 1.22D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.54D-07 CP: 1.00D+00 1.02D+00 3.69D-01 6.24D-01 E= -2369.92570099182 Delta-E= -0.000000185742 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570099182 IErMin= 5 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 1.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.144D+00 0.805D-01 0.186D+00 0.594D+00 Coeff: -0.373D-02 0.144D+00 0.805D-01 0.186D+00 0.594D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.70D-08 MaxDP=7.39D-06 DE=-1.86D-07 OVMax= 2.73D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.08D-08 CP: 1.00D+00 1.02D+00 3.68D-01 6.38D-01 7.95D-01 E= -2369.92570099528 Delta-E= -0.000000003464 Rises=F Damp=F DIIS: error= 2.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570099528 IErMin= 6 ErrMin= 2.22D-06 ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 6.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.632D-01 0.364D-01 0.103D+00 0.444D+00 0.355D+00 Coeff: -0.188D-02 0.632D-01 0.364D-01 0.103D+00 0.444D+00 0.355D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=2.66D-06 DE=-3.46D-09 OVMax= 1.65D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.40D-08 CP: 1.00D+00 1.02D+00 3.70D-01 6.37D-01 8.14D-01 CP: 5.48D-01 E= -2369.92570099846 Delta-E= -0.000000003176 Rises=F Damp=F DIIS: error= 4.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570099846 IErMin= 7 ErrMin= 4.80D-07 ErrMax= 4.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 3.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.199D-01 0.119D-01 0.408D-01 0.201D+00 0.243D+00 Coeff-Com: 0.485D+00 Coeff: -0.719D-03 0.199D-01 0.119D-01 0.408D-01 0.201D+00 0.243D+00 Coeff: 0.485D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=2.77D-06 DE=-3.18D-09 OVMax= 5.31D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-08 CP: 1.00D+00 1.02D+00 3.70D-01 6.36D-01 8.29D-01 CP: 5.95D-01 6.70D-01 E= -2369.92570099894 Delta-E= -0.000000000480 Rises=F Damp=F DIIS: error= 9.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92570099894 IErMin= 8 ErrMin= 9.31D-08 ErrMax= 9.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 2.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-03 0.465D-02 0.294D-02 0.133D-01 0.713D-01 0.107D+00 Coeff-Com: 0.296D+00 0.505D+00 Coeff: -0.214D-03 0.465D-02 0.294D-02 0.133D-01 0.713D-01 0.107D+00 Coeff: 0.296D+00 0.505D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=2.06D-06 DE=-4.80D-10 OVMax= 2.77D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.64D-09 CP: 1.00D+00 1.02D+00 3.70D-01 6.39D-01 8.23D-01 CP: 5.89D-01 7.38D-01 4.79D-01 E= -2369.92570099893 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 4.60D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92570099894 IErMin= 9 ErrMin= 4.60D-08 ErrMax= 4.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 2.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.648D-04 0.690D-03 0.525D-03 0.388D-02 0.221D-01 0.400D-01 Coeff-Com: 0.131D+00 0.354D+00 0.447D+00 Coeff: -0.648D-04 0.690D-03 0.525D-03 0.388D-02 0.221D-01 0.400D-01 Coeff: 0.131D+00 0.354D+00 0.447D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=8.11D-07 DE= 4.55D-12 OVMax= 9.31D-07 SCF Done: E(RB97D) = -2369.92570100 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0032 KE= 2.362364987446D+03 PE=-1.602550362012D+04 EE= 6.060259704528D+03 Leave Link 502 at Fri Jul 1 00:32:50 2016, MaxMem= 2147483648 cpu: 1661.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:32:52 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:32:52 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:33:28 2016, MaxMem= 2147483648 cpu: 292.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 2.79218343D-05-1.42842069D-04-4.31276218D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000021303 -0.000003472 -0.000018424 2 15 -0.000022296 0.000007181 -0.000013760 3 6 -0.000055930 0.000054785 0.000000213 4 6 0.000021409 -0.000038871 0.000037474 5 6 0.000001767 0.000014058 -0.000001458 6 1 0.000004656 -0.000002682 0.000000335 7 6 0.000021335 0.000000206 -0.000004331 8 6 -0.000010205 0.000003683 0.000001696 9 1 -0.000002530 0.000003951 -0.000008428 10 6 0.000003297 -0.000002290 0.000007995 11 6 0.000007373 0.000029973 -0.000032442 12 1 -0.000004387 -0.000006505 -0.000000096 13 6 0.000009142 -0.000031896 0.000000770 14 1 0.000002569 0.000004661 0.000004397 15 6 0.000018291 0.000030388 -0.000008416 16 6 -0.000007978 0.000009339 0.000047745 17 6 -0.000015241 0.000011501 0.000000901 18 1 0.000000286 -0.000005826 0.000002903 19 6 0.000009119 -0.000020561 -0.000006005 20 6 -0.000000754 0.000007508 0.000008025 21 1 0.000002188 0.000003778 -0.000009039 22 6 0.000012811 -0.000014683 -0.000046365 23 6 0.000021966 -0.000024990 -0.000015519 24 1 -0.000009964 0.000009665 -0.000002988 25 6 -0.000031541 -0.000015727 0.000040090 26 1 -0.000003381 0.000002589 -0.000006324 27 6 0.000062140 -0.000060329 -0.000010711 28 6 -0.000022740 0.000041894 0.000032881 29 6 -0.000001941 -0.000011278 -0.000001642 30 1 -0.000004666 0.000002676 0.000002091 31 6 -0.000020469 -0.000001934 -0.000005794 32 6 0.000007504 -0.000003467 0.000000246 33 1 0.000002455 -0.000004197 -0.000008531 34 6 -0.000002299 0.000011674 0.000011359 35 6 -0.000006225 -0.000030931 -0.000027113 36 1 0.000002785 0.000006575 -0.000003146 37 6 -0.000011232 0.000028347 0.000001415 38 1 0.000000064 -0.000003841 0.000004496 39 6 -0.000025002 -0.000031416 -0.000012604 40 6 0.000009369 -0.000007856 0.000044632 41 6 0.000016277 -0.000009485 0.000000292 42 1 -0.000001920 0.000006026 0.000003512 43 6 -0.000006887 0.000021306 -0.000003378 44 6 0.000000921 -0.000008660 0.000008803 45 1 -0.000003471 -0.000003077 -0.000007645 46 6 -0.000010230 0.000016043 -0.000045667 47 6 -0.000023619 0.000024497 -0.000013979 48 1 0.000011861 -0.000009826 -0.000003322 49 6 0.000027065 0.000012889 0.000047320 50 1 0.000006207 -0.000006477 -0.000003899 51 14 -0.000001543 -0.000000892 -0.000006415 52 1 -0.000010995 -0.000010795 0.000002153 53 1 -0.000006681 0.000004642 -0.000015111 54 1 -0.000000051 0.000016790 -0.000002844 55 1 -0.000009212 -0.000004394 -0.000008201 56 1 0.000010877 0.000008213 0.000001737 57 1 0.000006038 -0.000005638 -0.000014835 58 1 -0.000010661 0.000001145 0.000001707 59 1 0.000003829 0.000000687 0.000013193 60 1 -0.000001087 -0.000016539 -0.000002950 61 1 0.000013156 0.000003053 -0.000008529 62 1 -0.000004319 0.000012205 0.000004059 63 1 0.000003904 -0.000007654 0.000003555 64 1 0.000009890 -0.000001320 0.000001266 65 1 -0.000004533 0.000000191 0.000014299 66 1 0.000004174 -0.000011754 0.000004190 67 1 -0.000002279 0.000007976 0.000003469 68 6 -0.000030021 -0.000007695 0.000008271 69 1 0.000003376 0.000004538 -0.000007293 70 1 0.000000479 0.000012708 0.000002074 71 1 0.000009536 0.000002919 0.000003642 72 6 0.000029847 0.000007967 0.000008022 73 1 -0.000002931 -0.000004506 -0.000007186 74 1 -0.000000583 -0.000012777 0.000002087 75 1 -0.000009345 -0.000002879 0.000003605 76 6 -0.000001148 0.000040374 0.000012105 77 1 -0.000004535 -0.000010008 -0.000004936 78 1 0.000008705 -0.000006847 -0.000008552 79 1 0.000006671 -0.000005535 0.000005450 80 6 -0.000001398 -0.000039961 0.000012210 81 1 -0.000008393 0.000007177 -0.000008717 82 1 -0.000006092 0.000006564 0.000004803 83 1 0.000006071 0.000007129 -0.000004897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062140 RMS 0.000016117 Leave Link 716 at Fri Jul 1 00:33:28 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048264 RMS 0.000009259 Search for a local minimum. Step number 33 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .92591D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.58D-07 DEPred=-2.23D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 6.57D-02 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00034 0.00276 0.00444 0.00447 Eigenvalues --- 0.00461 0.00473 0.00479 0.00484 0.00484 Eigenvalues --- 0.00520 0.00535 0.01086 0.01161 0.01222 Eigenvalues --- 0.01264 0.01270 0.01300 0.01312 0.01322 Eigenvalues --- 0.01382 0.01408 0.01424 0.01441 0.01453 Eigenvalues --- 0.01601 0.01678 0.01735 0.01833 0.01887 Eigenvalues --- 0.01912 0.01917 0.02021 0.02029 0.02035 Eigenvalues --- 0.02037 0.02040 0.02041 0.02043 0.02052 Eigenvalues --- 0.02056 0.02061 0.02065 0.02083 0.02097 Eigenvalues --- 0.02192 0.02353 0.02961 0.03611 0.03683 Eigenvalues --- 0.05534 0.06186 0.06808 0.06872 0.06909 Eigenvalues --- 0.06939 0.06995 0.07005 0.07013 0.07019 Eigenvalues --- 0.07035 0.07040 0.07061 0.07071 0.07077 Eigenvalues --- 0.07095 0.07096 0.07100 0.07117 0.07124 Eigenvalues --- 0.07148 0.07160 0.07170 0.07176 0.07209 Eigenvalues --- 0.07346 0.08206 0.09915 0.12794 0.13736 Eigenvalues --- 0.13939 0.14206 0.14695 0.14869 0.15939 Eigenvalues --- 0.15972 0.15980 0.15982 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16007 0.16007 0.16009 0.16011 Eigenvalues --- 0.16022 0.16040 0.16045 0.16053 0.16069 Eigenvalues --- 0.16093 0.16128 0.16154 0.16269 0.16462 Eigenvalues --- 0.16539 0.16765 0.20751 0.21235 0.21519 Eigenvalues --- 0.21600 0.22753 0.22953 0.23369 0.23467 Eigenvalues --- 0.23475 0.23488 0.23490 0.23523 0.23570 Eigenvalues --- 0.23710 0.24732 0.24906 0.24910 0.24918 Eigenvalues --- 0.24931 0.24991 0.24997 0.25000 0.25031 Eigenvalues --- 0.25173 0.25727 0.26452 0.26782 0.27312 Eigenvalues --- 0.29199 0.29521 0.29882 0.30054 0.30076 Eigenvalues --- 0.30159 0.30200 0.30238 0.30317 0.30410 Eigenvalues --- 0.30505 0.31172 0.31512 0.33044 0.33132 Eigenvalues --- 0.33171 0.33175 0.33184 0.33247 0.33278 Eigenvalues --- 0.33282 0.33304 0.33320 0.33376 0.33389 Eigenvalues --- 0.33399 0.33405 0.33415 0.33416 0.33424 Eigenvalues --- 0.33427 0.33430 0.33432 0.33438 0.33449 Eigenvalues --- 0.33464 0.33475 0.33490 0.33496 0.33505 Eigenvalues --- 0.33512 0.33519 0.33575 0.33599 0.33717 Eigenvalues --- 0.33922 0.34010 0.34238 0.34277 0.34480 Eigenvalues --- 0.34484 0.34488 0.34525 0.34552 0.34567 Eigenvalues --- 0.34579 0.34830 0.35152 0.36328 0.37724 Eigenvalues --- 0.38071 0.39173 0.39515 0.40343 0.41052 Eigenvalues --- 0.41986 0.42081 0.42672 0.42848 0.43687 Eigenvalues --- 0.43749 0.44212 0.44435 0.44706 0.44750 Eigenvalues --- 0.44955 0.45062 0.45100 0.45171 0.45570 Eigenvalues --- 0.46030 0.46801 0.50622 0.59256 0.62955 Eigenvalues --- 0.75631 0.79039 0.80718 Eigenvalue 1 is 3.29D-05 Eigenvector: D47 D131 D50 D134 D48 1 -0.29533 -0.29392 -0.29222 -0.29081 -0.28908 D132 D49 D133 D51 D135 1 -0.28771 -0.28766 -0.28628 -0.28597 -0.28459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.80717453D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.41D-07 SmlDif= 1.00D-05 RMS Error= 0.3141559347D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 2.30669 -0.80718 -1.18621 0.68761 -0.00090 Iteration 1 RMS(Cart)= 0.00759045 RMS(Int)= 0.00011859 Iteration 2 RMS(Cart)= 0.00012279 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 6.19D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50518 -0.00001 -0.00001 -0.00001 -0.00002 3.50516 R2 3.54490 0.00001 0.00010 -0.00005 0.00005 3.54495 R3 4.41639 0.00001 0.00021 -0.00005 0.00016 4.41655 R4 3.50517 -0.00001 0.00001 -0.00004 -0.00003 3.50514 R5 3.54490 -0.00000 0.00010 -0.00006 0.00004 3.54495 R6 4.41637 0.00001 0.00021 -0.00005 0.00016 4.41653 R7 2.68382 0.00004 -0.00025 0.00002 -0.00023 2.68359 R8 2.68193 -0.00002 0.00028 0.00000 0.00028 2.68221 R9 2.64786 0.00001 0.00030 0.00002 0.00032 2.64817 R10 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-0.00004 -0.00001 -3.04619 D68 0.15979 -0.00000 -0.00000 0.00003 0.00003 0.15982 D69 0.04605 -0.00000 0.00012 -0.00012 0.00001 0.04606 D70 -3.03116 -0.00001 0.00009 -0.00004 0.00005 -3.03111 D71 3.14136 0.00000 -0.00005 0.00002 -0.00003 3.14133 D72 0.00046 0.00000 -0.00006 0.00013 0.00007 0.00053 D73 0.02105 0.00000 0.00002 -0.00000 0.00001 0.02106 D74 -3.11985 0.00000 0.00000 0.00011 0.00011 -3.11973 D75 1.16669 0.00000 -0.00049 0.00054 0.00004 1.16674 D76 -3.01714 0.00000 -0.00043 0.00051 0.00008 -3.01706 D77 -0.90755 0.00000 -0.00049 0.00056 0.00008 -0.90747 D78 -1.99674 0.00000 -0.00056 0.00056 -0.00000 -1.99674 D79 0.10261 0.00000 -0.00049 0.00053 0.00004 0.10265 D80 2.21220 0.00000 -0.00055 0.00059 0.00003 2.21223 D81 0.03386 -0.00000 0.00003 -0.00009 -0.00007 0.03380 D82 -3.09329 -0.00000 0.00007 -0.00006 0.00001 -3.09328 D83 -3.10703 0.00000 0.00002 0.00002 0.00003 -3.10700 D84 0.04900 0.00000 0.00005 0.00006 0.00011 0.04911 D85 3.11606 0.00000 0.00004 0.00002 0.00005 3.11612 D86 -0.02796 0.00000 0.00009 -0.00005 0.00003 -0.02792 D87 -0.04010 0.00000 -0.00000 -0.00002 -0.00002 -0.04013 D88 3.09906 -0.00000 0.00005 -0.00009 -0.00004 3.09902 D89 1.27490 0.00000 0.00165 0.00041 0.00206 1.27696 D90 -2.91488 0.00000 0.00160 0.00040 0.00200 -2.91288 D91 -0.79955 -0.00000 0.00161 0.00041 0.00202 -0.79753 D92 -1.85172 0.00000 0.00169 0.00045 0.00214 -1.84958 D93 0.24168 0.00000 0.00164 0.00044 0.00208 0.24376 D94 2.35701 -0.00000 0.00165 0.00045 0.00210 2.35911 D95 -0.01196 0.00000 -0.00016 0.00016 -0.00001 -0.01197 D96 3.06999 0.00001 -0.00013 0.00009 -0.00005 3.06995 D97 3.12722 -0.00000 -0.00011 0.00009 -0.00003 3.12720 D98 -0.07401 0.00000 -0.00008 0.00002 -0.00007 -0.07408 D99 -0.70942 -0.00000 0.00008 -0.00052 -0.00044 -0.70986 D100 1.36786 -0.00000 0.00009 -0.00054 -0.00045 1.36741 D101 -2.83014 -0.00000 0.00009 -0.00054 -0.00044 -2.83058 D102 2.49520 -0.00001 0.00005 -0.00045 -0.00040 2.49479 D103 -1.71071 -0.00001 0.00006 -0.00047 -0.00041 -1.71112 D104 0.37448 -0.00001 0.00006 -0.00046 -0.00040 0.37407 D105 -3.06962 -0.00000 0.00010 -0.00004 0.00006 -3.06956 D106 0.05639 -0.00000 0.00024 -0.00004 0.00020 0.05659 D107 -0.07307 0.00000 0.00015 0.00003 0.00017 -0.07289 D108 3.05294 0.00001 0.00029 0.00003 0.00032 3.05326 D109 3.05994 0.00000 -0.00016 0.00002 -0.00013 3.05981 D110 -0.06438 -0.00000 -0.00006 -0.00009 -0.00015 -0.06453 D111 0.06633 -0.00000 -0.00020 -0.00004 -0.00024 0.06609 D112 -3.05799 -0.00001 -0.00010 -0.00016 -0.00026 -3.05825 D113 -3.13505 -0.00000 0.00019 0.00003 0.00021 -3.13484 D114 0.02538 -0.00000 0.00007 0.00002 0.00009 0.02547 D115 0.02141 -0.00000 0.00004 0.00003 0.00007 0.02148 D116 -3.10135 -0.00000 -0.00008 0.00003 -0.00005 -3.10140 D117 1.29729 -0.00000 -0.00027 0.00006 -0.00021 1.29708 D118 -2.88134 -0.00000 -0.00025 0.00005 -0.00020 -2.88154 D119 -0.77902 -0.00000 -0.00023 0.00006 -0.00018 -0.77920 D120 -1.85969 -0.00000 -0.00013 0.00006 -0.00007 -1.85975 D121 0.24487 -0.00000 -0.00010 0.00004 -0.00005 0.24481 D122 2.34719 -0.00000 -0.00008 0.00005 -0.00003 2.34716 D123 0.02921 -0.00000 -0.00022 -0.00006 -0.00027 0.02894 D124 -3.11410 -0.00000 -0.00052 -0.00017 -0.00069 -3.11479 D125 -3.09343 -0.00000 -0.00033 -0.00006 -0.00040 -3.09383 D126 0.04644 -0.00000 -0.00064 -0.00018 -0.00081 0.04563 D127 3.09615 0.00000 0.00015 0.00010 0.00025 3.09640 D128 -0.03632 0.00000 0.00016 0.00004 0.00020 -0.03612 D129 -0.04372 0.00000 0.00045 0.00021 0.00066 -0.04306 D130 3.10699 0.00000 0.00046 0.00016 0.00062 3.10760 D131 1.64869 0.00000 0.02812 0.00514 0.03326 1.68195 D132 -2.55084 0.00000 0.02752 0.00506 0.03258 -2.51826 D133 -0.43905 0.00000 0.02739 0.00499 0.03238 -0.40666 D134 -1.49468 0.00000 0.02781 0.00502 0.03283 -1.46185 D135 0.58897 0.00000 0.02721 0.00494 0.03215 0.62113 D136 2.70077 0.00000 0.02708 0.00488 0.03195 2.73272 D137 -0.01147 -0.00000 0.00005 0.00001 0.00005 -0.01141 D138 3.11367 0.00000 -0.00005 0.00011 0.00007 3.11373 D139 3.13918 -0.00000 0.00006 -0.00005 0.00001 3.13919 D140 -0.01887 -0.00000 -0.00004 0.00006 0.00002 -0.01885 D141 0.79694 0.00001 0.00046 -0.00007 0.00040 0.79734 D142 2.90088 -0.00000 0.00039 -0.00007 0.00032 2.90120 D143 -1.29534 0.00000 0.00048 -0.00009 0.00038 -1.29495 D144 -2.32760 0.00000 0.00056 -0.00018 0.00038 -2.32722 D145 -0.22367 -0.00000 0.00049 -0.00018 0.00031 -0.22336 D146 1.86330 -0.00000 0.00057 -0.00021 0.00037 1.86367 D147 3.05649 -0.00000 0.00007 -0.00018 -0.00011 3.05638 D148 -0.10730 -0.00000 0.00004 -0.00013 -0.00009 -0.10739 D149 -0.04064 -0.00000 -0.00005 0.00006 0.00001 -0.04064 D150 3.07875 -0.00000 -0.00008 0.00010 0.00002 3.07877 D151 -3.04625 -0.00000 -0.00002 0.00010 0.00008 -3.04617 D152 0.15976 -0.00000 -0.00005 0.00007 0.00002 0.15978 D153 0.04606 -0.00000 0.00010 -0.00016 -0.00005 0.04601 D154 -3.03111 -0.00000 0.00008 -0.00019 -0.00011 -3.03122 D155 3.14138 0.00000 -0.00002 0.00000 -0.00002 3.14136 D156 0.00047 0.00000 -0.00003 0.00008 0.00005 0.00052 D157 0.02110 -0.00000 0.00001 -0.00005 -0.00004 0.02106 D158 -3.11981 0.00000 -0.00000 0.00004 0.00003 -3.11977 D159 1.16651 0.00000 -0.00043 0.00054 0.00011 1.16662 D160 -3.01730 0.00000 -0.00036 0.00050 0.00015 -3.01715 D161 -0.90773 0.00000 -0.00042 0.00057 0.00015 -0.90758 D162 -1.99696 0.00000 -0.00046 0.00059 0.00013 -1.99683 D163 0.10241 0.00000 -0.00039 0.00055 0.00017 0.10258 D164 2.21199 0.00000 -0.00045 0.00061 0.00016 2.21215 D165 0.03381 -0.00000 0.00005 -0.00011 -0.00006 0.03375 D166 -3.09345 -0.00000 0.00006 -0.00000 0.00006 -3.09339 D167 -3.10709 0.00000 0.00004 -0.00003 0.00001 -3.10709 D168 0.04883 0.00000 0.00005 0.00008 0.00013 0.04896 D169 3.11612 0.00000 0.00001 0.00007 0.00007 3.11620 D170 -0.02788 -0.00000 0.00001 0.00001 0.00002 -0.02787 D171 -0.03994 0.00000 -0.00001 -0.00004 -0.00005 -0.03999 D172 3.09924 -0.00000 -0.00000 -0.00011 -0.00011 3.09913 D173 -2.91562 0.00000 0.00085 0.00031 0.00116 -2.91446 D174 -0.80035 -0.00000 0.00086 0.00032 0.00118 -0.79917 D175 1.27410 0.00000 0.00089 0.00032 0.00121 1.27531 D176 0.24083 0.00000 0.00087 0.00042 0.00129 0.24212 D177 2.35610 0.00000 0.00087 0.00044 0.00131 2.35741 D178 -1.85263 0.00000 0.00090 0.00044 0.00134 -1.85129 D179 -0.01201 0.00000 -0.00009 0.00013 0.00004 -0.01197 D180 3.06990 0.00000 -0.00006 0.00016 0.00010 3.06999 D181 3.12719 0.00000 -0.00008 0.00007 -0.00002 3.12717 D182 -0.07409 0.00000 -0.00006 0.00009 0.00004 -0.07405 D183 -0.70938 -0.00000 -0.00033 -0.00026 -0.00060 -0.70998 D184 1.36790 -0.00001 -0.00031 -0.00029 -0.00060 1.36730 D185 -2.83012 -0.00000 -0.00029 -0.00028 -0.00057 -2.83069 D186 2.49528 -0.00000 -0.00036 -0.00029 -0.00065 2.49462 D187 -1.71062 -0.00001 -0.00034 -0.00032 -0.00066 -1.71129 D188 0.37454 -0.00000 -0.00032 -0.00031 -0.00063 0.37391 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.061891 0.001800 NO RMS Displacement 0.007591 0.001200 NO Predicted change in Energy=-4.269219D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:33:31 2016, MaxMem= 2147483648 cpu: 15.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.83D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732067 0.202438 0.958884 2 15 0 1.732109 -0.202449 0.958724 3 6 0 -3.333251 -0.181165 0.104758 4 6 0 -4.455910 0.660612 0.323196 5 6 0 -5.689043 0.324291 -0.251310 6 1 0 -6.541410 0.983434 -0.080412 7 6 0 -5.865120 -0.832982 -1.012960 8 6 0 -4.765965 -1.684704 -1.162913 9 1 0 -4.887150 -2.616769 -1.717010 10 6 0 -3.511386 -1.390316 -0.616920 11 6 0 -4.385876 1.910516 1.175014 12 1 0 -3.860179 2.728458 0.664026 13 6 0 -2.398396 -2.400251 -0.807866 14 1 0 -1.852784 -2.598399 0.123012 15 6 0 -1.307965 1.980145 0.535899 16 6 0 -0.613669 2.713272 1.551550 17 6 0 -0.168516 4.007164 1.286349 18 1 0 0.357916 4.549312 2.072480 19 6 0 -0.376122 4.630382 0.047483 20 6 0 -1.087911 3.929748 -0.922428 21 1 0 -1.281881 4.404452 -1.884576 22 6 0 -1.568806 2.625368 -0.714602 23 6 0 -0.365111 2.141244 2.929623 24 1 0 0.327736 1.290420 2.889370 25 6 0 -2.408199 2.024410 -1.822528 26 1 0 -2.229053 0.955402 -1.964899 27 6 0 3.333300 0.181140 0.104629 28 6 0 4.455978 -0.660571 0.323188 29 6 0 5.689155 -0.324187 -0.251191 30 1 0 6.541531 -0.983301 -0.080224 31 6 0 5.865252 0.833096 -1.012821 32 6 0 4.766049 1.684729 -1.162943 33 1 0 4.887230 2.616771 -1.717080 34 6 0 3.511424 1.390263 -0.617102 35 6 0 4.385876 -1.910508 1.174945 36 1 0 3.860044 -2.728372 0.663973 37 6 0 2.398335 2.400038 -0.808294 38 1 0 1.852809 2.598465 0.122577 39 6 0 1.307965 -1.980164 0.535817 40 6 0 0.613641 -2.713242 1.551485 41 6 0 0.168459 -4.007125 1.286328 42 1 0 -0.358018 -4.549219 2.072467 43 6 0 0.376049 -4.630391 0.047477 44 6 0 1.087802 -3.929787 -0.922477 45 1 0 1.281694 -4.404499 -1.884636 46 6 0 1.568736 -2.625408 -0.714690 47 6 0 0.365068 -2.141120 2.929513 48 1 0 -0.327675 -1.290216 2.889198 49 6 0 2.408033 -2.024456 -1.822689 50 1 0 2.228760 -0.955477 -1.965143 51 14 0 -0.000050 -0.000068 -0.597179 52 1 0 3.477739 -2.130772 -1.593801 53 1 0 2.204079 -2.541682 -2.768030 54 1 0 -2.806000 -3.351707 -1.171875 55 1 0 -1.657038 -2.053977 -1.542408 56 1 0 -3.477890 2.130863 -1.593625 57 1 0 -2.204217 2.541535 -2.767920 58 1 0 5.396143 -2.256493 1.425914 59 1 0 3.837923 -1.724004 2.109049 60 1 0 2.805814 3.351402 -1.172682 61 1 0 1.656933 2.053426 -1.542630 62 1 0 -0.065894 -2.906017 3.587489 63 1 0 1.299117 -1.771353 3.374264 64 1 0 -5.396167 2.256375 1.426062 65 1 0 -3.837834 1.724050 2.109069 66 1 0 0.065742 2.906222 3.587577 67 1 0 -1.299129 1.771389 3.374359 68 6 0 -7.196398 -1.157588 -1.651561 69 1 0 -7.220289 -0.827515 -2.701660 70 1 0 -7.386982 -2.239089 -1.644806 71 1 0 -8.020418 -0.656049 -1.127937 72 6 0 7.196594 1.157785 -1.651248 73 1 0 7.220752 0.827456 -2.701260 74 1 0 7.386980 2.239321 -1.644718 75 1 0 8.020603 0.656521 -1.127342 76 6 0 0.175769 6.009566 -0.221380 77 1 0 1.267305 5.969485 -0.356507 78 1 0 -0.260565 6.444406 -1.128966 79 1 0 -0.021724 6.686476 0.621037 80 6 0 -0.175774 -6.009629 -0.221253 81 1 0 0.259348 -6.443859 -1.129711 82 1 0 0.023282 -6.686896 0.620518 83 1 0 -1.267530 -5.969903 -0.354652 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121080 0.0719920 0.0513110 Leave Link 202 at Fri Jul 1 00:33:31 2016, MaxMem= 2147483648 cpu: 0.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.0514447050 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906333032 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.8608114017 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:33:31 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1191624924 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:35:46 2016, MaxMem= 2147483648 cpu: 1072.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:35:46 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000006 0.000005 0.000095 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57628986292 Leave Link 401 at Fri Jul 1 00:36:00 2016, MaxMem= 2147483648 cpu: 111.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92568158648 DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568158648 IErMin= 1 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-04 BMatP= 2.52D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.11D-05 MaxDP=2.22D-03 OVMax= 5.33D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.10D-05 CP: 1.00D+00 E= -2369.92608996962 Delta-E= -0.000408383146 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608996962 IErMin= 2 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-07 BMatP= 2.52D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.556D-02 0.101D+01 Coeff: -0.556D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.44D-04 DE=-4.08D-04 OVMax= 2.13D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569466427 Delta-E= 0.000395305351 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569466427 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.44D-04 DE= 3.95D-04 OVMax= 8.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -2369.92569938423 Delta-E= -0.000004719958 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569938423 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-06 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.237D+00 0.763D+00 Coeff: 0.237D+00 0.763D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=2.68D-04 DE=-4.72D-06 OVMax= 9.53D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.13D-06 CP: 1.00D+00 1.01D+00 E= -2369.92569465317 Delta-E= 0.000004731055 Rises=F Damp=F DIIS: error= 7.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569938423 IErMin= 2 ErrMin= 3.42D-05 ErrMax= 7.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-02 0.650D+00 0.345D+00 Coeff: 0.415D-02 0.650D+00 0.345D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=2.01D-04 DE= 4.73D-06 OVMax= 6.23D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.39D-07 CP: 1.00D+00 1.02D+00 3.73D-01 E= -2369.92570105704 Delta-E= -0.000006403870 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570105704 IErMin= 4 ErrMin= 1.54D-05 ErrMax= 1.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.692D-02 0.435D+00 0.247D+00 0.324D+00 Coeff: -0.692D-02 0.435D+00 0.247D+00 0.324D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.16D-07 MaxDP=6.98D-05 DE=-6.40D-06 OVMax= 1.38D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.72D-07 CP: 1.00D+00 1.02D+00 3.82D-01 5.80D-01 E= -2369.92570129834 Delta-E= -0.000000241295 Rises=F Damp=F DIIS: error= 2.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570129834 IErMin= 5 ErrMin= 2.07D-06 ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-09 BMatP= 2.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.153D+00 0.906D-01 0.185D+00 0.575D+00 Coeff: -0.402D-02 0.153D+00 0.906D-01 0.185D+00 0.575D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.83D-08 MaxDP=7.70D-06 DE=-2.41D-07 OVMax= 2.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.78D-08 CP: 1.00D+00 1.02D+00 3.80D-01 5.99D-01 7.88D-01 E= -2369.92570130473 Delta-E= -0.000000006395 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570130473 IErMin= 6 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 7.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.664D-01 0.403D-01 0.966D-01 0.392D+00 0.407D+00 Coeff: -0.198D-02 0.664D-01 0.403D-01 0.966D-01 0.392D+00 0.407D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.77D-08 MaxDP=2.48D-06 DE=-6.39D-09 OVMax= 1.62D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.57D-08 CP: 1.00D+00 1.02D+00 3.83D-01 5.99D-01 8.00D-01 CP: 6.23D-01 E= -2369.92570130670 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570130670 IErMin= 7 ErrMin= 6.09D-07 ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.758D-03 0.209D-01 0.132D-01 0.377D-01 0.183D+00 0.311D+00 Coeff-Com: 0.436D+00 Coeff: -0.758D-03 0.209D-01 0.132D-01 0.377D-01 0.183D+00 0.311D+00 Coeff: 0.436D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.12D-08 MaxDP=3.40D-06 DE=-1.97D-09 OVMax= 6.52D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 1.02D+00 3.82D-01 5.96D-01 8.17D-01 CP: 6.86D-01 5.65D-01 E= -2369.92570130721 Delta-E= -0.000000000501 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92570130721 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-11 BMatP= 4.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-03 0.529D-02 0.352D-02 0.127D-01 0.694D-01 0.148D+00 Coeff-Com: 0.272D+00 0.490D+00 Coeff: -0.235D-03 0.529D-02 0.352D-02 0.127D-01 0.694D-01 0.148D+00 Coeff: 0.272D+00 0.490D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=2.06D-06 DE=-5.01D-10 OVMax= 2.72D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 1.02D+00 3.82D-01 5.99D-01 8.11D-01 CP: 6.82D-01 6.49D-01 5.28D-01 E= -2369.92570130723 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2369.92570130723 IErMin= 9 ErrMin= 3.92D-08 ErrMax= 3.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-12 BMatP= 3.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-04 0.687D-03 0.537D-03 0.313D-02 0.189D-01 0.488D-01 Coeff-Com: 0.106D+00 0.326D+00 0.497D+00 Coeff: -0.634D-04 0.687D-03 0.537D-03 0.313D-02 0.189D-01 0.488D-01 Coeff: 0.106D+00 0.326D+00 0.497D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.99D-09 MaxDP=7.80D-07 DE=-2.73D-11 OVMax= 7.83D-07 SCF Done: E(RB97D) = -2369.92570131 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0032 KE= 2.362363809811D+03 PE=-1.602531750906D+04 EE= 6.060167186541D+03 Leave Link 502 at Fri Jul 1 00:39:31 2016, MaxMem= 2147483648 cpu: 1663.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:39:32 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:39:32 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:40:09 2016, MaxMem= 2147483648 cpu: 293.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 3.53056009D-05-1.45127181D-04-4.31974918D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006379 -0.000011240 -0.000023414 2 15 -0.000002519 0.000011065 -0.000014136 3 6 -0.000041079 0.000040914 -0.000004693 4 6 0.000030398 -0.000010660 0.000020629 5 6 -0.000006159 -0.000002121 0.000006207 6 1 -0.000000250 -0.000000773 -0.000002500 7 6 -0.000011711 0.000007309 -0.000012740 8 6 0.000012138 0.000005633 0.000000612 9 1 -0.000002181 -0.000001781 -0.000004337 10 6 0.000002004 -0.000016297 0.000016705 11 6 -0.000000262 0.000014475 -0.000018044 12 1 0.000000573 -0.000002441 0.000000737 13 6 -0.000003147 -0.000011343 -0.000005425 14 1 0.000000242 0.000001961 0.000003511 15 6 0.000009006 0.000023352 0.000004927 16 6 -0.000000900 0.000021669 0.000018456 17 6 -0.000006107 -0.000007832 -0.000011869 18 1 0.000002000 -0.000000908 -0.000000765 19 6 -0.000002234 -0.000002554 0.000014753 20 6 0.000002901 0.000015015 -0.000003155 21 1 0.000002210 0.000002266 0.000000227 22 6 0.000004715 -0.000022598 -0.000027093 23 6 0.000016605 -0.000017075 -0.000004065 24 1 -0.000008063 0.000007169 -0.000003999 25 6 -0.000015816 -0.000005592 0.000023447 26 1 -0.000001035 0.000000681 -0.000001960 27 6 0.000045441 -0.000041872 -0.000010434 28 6 -0.000032112 0.000016301 0.000013907 29 6 0.000006114 0.000003646 0.000007058 30 1 0.000000177 0.000000209 -0.000001458 31 6 0.000013236 -0.000008251 -0.000012257 32 6 -0.000013283 -0.000006041 -0.000000426 33 1 0.000002242 0.000001630 -0.000004198 34 6 -0.000001136 0.000019790 0.000016237 35 6 -0.000000910 -0.000016684 -0.000013498 36 1 -0.000001867 0.000001377 -0.000000010 37 6 0.000001265 0.000007906 -0.000004049 38 1 0.000001515 -0.000001663 0.000004564 39 6 -0.000006761 -0.000023687 -0.000003896 40 6 0.000001778 -0.000023443 0.000020973 41 6 0.000005308 0.000009585 -0.000011709 42 1 -0.000002878 0.000000617 -0.000000455 43 6 0.000003827 0.000002404 0.000015897 44 6 -0.000003279 -0.000016117 -0.000001698 45 1 -0.000002792 -0.000001970 0.000000330 46 6 -0.000001203 0.000023968 -0.000027037 47 6 -0.000021546 0.000018998 -0.000000690 48 1 0.000007347 -0.000005750 -0.000003220 49 6 0.000013146 0.000004027 0.000027255 50 1 0.000000693 -0.000001710 -0.000000604 51 14 0.000000634 0.000000964 0.000006920 52 1 -0.000006427 -0.000009234 0.000001455 53 1 -0.000004272 0.000000012 -0.000004781 54 1 -0.000000307 0.000003944 -0.000000906 55 1 -0.000003084 -0.000003143 -0.000001637 56 1 0.000004793 0.000007853 0.000001287 57 1 0.000004037 -0.000000725 -0.000004754 58 1 -0.000003967 -0.000001258 0.000000421 59 1 -0.000001280 -0.000000041 0.000003171 60 1 0.000000220 -0.000004174 -0.000000935 61 1 0.000003152 0.000001470 -0.000002696 62 1 -0.000004390 0.000002730 -0.000000599 63 1 0.000007577 -0.000003482 0.000002130 64 1 0.000003734 0.000000706 0.000000480 65 1 0.000000844 0.000001512 0.000003547 66 1 0.000004255 -0.000002300 -0.000000437 67 1 -0.000006641 0.000003693 0.000001169 68 6 -0.000012761 -0.000003690 -0.000008308 69 1 -0.000000635 0.000004643 0.000006490 70 1 0.000002952 0.000006627 0.000006494 71 1 0.000005106 0.000006441 0.000002485 72 6 0.000012764 0.000003801 -0.000008350 73 1 0.000000796 -0.000004599 0.000006451 74 1 -0.000003044 -0.000006516 0.000006426 75 1 -0.000004987 -0.000006495 0.000002365 76 6 0.000000555 0.000017005 0.000002201 77 1 0.000001925 -0.000005738 -0.000001654 78 1 0.000003493 -0.000002093 -0.000002094 79 1 0.000003842 -0.000001800 0.000001478 80 6 -0.000003062 -0.000016471 0.000002786 81 1 -0.000003505 0.000002298 -0.000001982 82 1 -0.000002915 0.000002016 0.000001080 83 1 -0.000001430 0.000004477 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045441 RMS 0.000010633 Leave Link 716 at Fri Jul 1 00:40:09 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036446 RMS 0.000006257 Search for a local minimum. Step number 34 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62570D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -3.08D-07 DEPred=-4.27D-07 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.13D-01 DXMaxT set to 2.91D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00029 0.00251 0.00445 0.00447 Eigenvalues --- 0.00461 0.00472 0.00473 0.00481 0.00484 Eigenvalues --- 0.00507 0.00521 0.01086 0.01161 0.01223 Eigenvalues --- 0.01265 0.01272 0.01300 0.01313 0.01324 Eigenvalues --- 0.01382 0.01411 0.01424 0.01441 0.01453 Eigenvalues --- 0.01614 0.01683 0.01735 0.01847 0.01894 Eigenvalues --- 0.01918 0.01927 0.02017 0.02029 0.02032 Eigenvalues --- 0.02036 0.02038 0.02041 0.02044 0.02048 Eigenvalues --- 0.02055 0.02059 0.02066 0.02082 0.02095 Eigenvalues --- 0.02132 0.02363 0.02980 0.03492 0.03670 Eigenvalues --- 0.05537 0.06291 0.06810 0.06873 0.06902 Eigenvalues --- 0.06938 0.06999 0.07005 0.07012 0.07014 Eigenvalues --- 0.07035 0.07041 0.07062 0.07072 0.07078 Eigenvalues --- 0.07093 0.07096 0.07101 0.07119 0.07129 Eigenvalues --- 0.07154 0.07168 0.07169 0.07174 0.07209 Eigenvalues --- 0.07397 0.08332 0.09918 0.12642 0.13729 Eigenvalues --- 0.13946 0.14262 0.14711 0.14953 0.15947 Eigenvalues --- 0.15959 0.15975 0.15983 0.15992 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16001 Eigenvalues --- 0.16005 0.16007 0.16008 0.16009 0.16014 Eigenvalues --- 0.16027 0.16040 0.16047 0.16054 0.16067 Eigenvalues --- 0.16079 0.16137 0.16180 0.16241 0.16293 Eigenvalues --- 0.16530 0.16800 0.20769 0.21296 0.21566 Eigenvalues --- 0.21693 0.22756 0.22937 0.23431 0.23468 Eigenvalues --- 0.23478 0.23489 0.23491 0.23509 0.23576 Eigenvalues --- 0.23979 0.24737 0.24900 0.24917 0.24931 Eigenvalues --- 0.24974 0.24996 0.25000 0.25013 0.25022 Eigenvalues --- 0.25122 0.25557 0.26184 0.26720 0.27388 Eigenvalues --- 0.29279 0.29425 0.29891 0.30054 0.30075 Eigenvalues --- 0.30160 0.30199 0.30238 0.30314 0.30415 Eigenvalues --- 0.30505 0.30648 0.31461 0.33019 0.33165 Eigenvalues --- 0.33174 0.33182 0.33188 0.33225 0.33256 Eigenvalues --- 0.33279 0.33312 0.33321 0.33376 0.33379 Eigenvalues --- 0.33390 0.33401 0.33414 0.33416 0.33424 Eigenvalues --- 0.33427 0.33429 0.33432 0.33432 0.33457 Eigenvalues --- 0.33463 0.33464 0.33492 0.33496 0.33505 Eigenvalues --- 0.33512 0.33530 0.33536 0.33625 0.33719 Eigenvalues --- 0.33904 0.34023 0.34081 0.34276 0.34480 Eigenvalues --- 0.34488 0.34489 0.34525 0.34552 0.34569 Eigenvalues --- 0.34579 0.34813 0.35482 0.36439 0.37627 Eigenvalues --- 0.38081 0.39001 0.39221 0.39946 0.41180 Eigenvalues --- 0.42055 0.42089 0.42541 0.42741 0.43738 Eigenvalues --- 0.43863 0.44214 0.44485 0.44752 0.44900 Eigenvalues --- 0.45053 0.45102 0.45146 0.45188 0.45827 Eigenvalues --- 0.46172 0.48008 0.51085 0.59490 0.63611 Eigenvalues --- 0.75971 0.79691 0.81994 Eigenvalue 1 is 7.16D-06 Eigenvector: D47 D131 D50 D134 D48 1 -0.29576 -0.29437 -0.29174 -0.29040 -0.28979 D132 D49 D133 D51 D135 1 -0.28842 -0.28802 -0.28666 -0.28576 -0.28445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.94167825D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.52D-07 SmlDif= 1.00D-05 RMS Error= 0.2777719371D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.31864 0.43719 -0.42873 -0.48790 0.16080 Iteration 1 RMS(Cart)= 0.00790803 RMS(Int)= 0.00012993 Iteration 2 RMS(Cart)= 0.00013447 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 6.23D-02 DCOld= 1.00D+10 DXMaxT= 2.91D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50516 -0.00001 -0.00001 -0.00002 -0.00003 3.50513 R2 3.54495 -0.00001 0.00009 -0.00008 0.00000 3.54495 R3 4.41655 -0.00001 0.00018 -0.00010 0.00008 4.41663 R4 3.50514 -0.00000 -0.00001 -0.00001 -0.00002 3.50512 R5 3.54495 -0.00002 0.00008 -0.00008 0.00000 3.54495 R6 4.41653 -0.00000 0.00017 -0.00008 0.00009 4.41662 R7 2.68359 0.00003 -0.00025 0.00002 -0.00023 2.68336 R8 2.68221 -0.00003 0.00028 -0.00001 0.00027 2.68248 R9 2.64817 -0.00001 0.00029 0.00000 0.00029 2.64846 R10 2.86139 -0.00001 -0.00002 -0.00004 -0.00005 2.86134 R11 2.06163 0.00000 -0.00001 -0.00000 -0.00001 2.06161 R12 2.63913 0.00001 -0.00027 -0.00002 -0.00029 2.63883 R13 2.64295 -0.00001 0.00030 0.00000 0.00030 2.64326 R14 2.85685 -0.00000 -0.00001 0.00000 -0.00000 2.85685 R15 2.06184 -0.00000 0.00004 -0.00000 0.00003 2.06188 R16 2.64477 0.00001 -0.00027 -0.00001 -0.00028 2.64449 R17 2.86290 -0.00000 -0.00004 0.00000 -0.00003 2.86287 R18 2.07569 0.00000 0.00001 0.00001 0.00002 2.07570 R19 2.07296 0.00000 0.00000 0.00001 0.00001 2.07297 R20 2.07662 0.00000 0.00003 -0.00000 0.00002 2.07664 R21 2.07310 0.00000 0.00000 0.00001 0.00001 2.07311 R22 2.07346 0.00000 0.00002 0.00000 0.00002 2.07349 R23 2.07790 0.00000 0.00001 0.00000 0.00002 2.07792 R24 2.70638 0.00001 0.00004 -0.00000 0.00004 2.70642 R25 2.70442 0.00001 0.00000 0.00002 0.00002 2.70445 R26 2.63388 0.00001 -0.00004 0.00004 -0.00000 2.63388 R27 2.85848 -0.00001 -0.00000 -0.00003 -0.00004 2.85844 R28 2.06063 0.00000 0.00001 -0.00000 0.00001 2.06064 R29 2.64986 -0.00001 0.00006 -0.00004 0.00002 2.64987 R30 2.63090 0.00001 -0.00003 0.00002 -0.00000 2.63090 R31 2.85281 -0.00000 -0.00003 -0.00001 -0.00004 2.85278 R32 2.06032 -0.00000 0.00002 -0.00001 0.00001 2.06033 R33 2.65630 -0.00001 0.00004 -0.00004 -0.00001 2.65629 R34 2.86169 -0.00002 -0.00001 -0.00004 -0.00005 2.86164 R35 2.07488 0.00001 -0.00001 0.00003 0.00002 2.07490 R36 2.07330 0.00000 0.00002 -0.00000 0.00001 2.07332 R37 2.07610 -0.00000 0.00002 -0.00001 0.00001 2.07611 R38 2.06590 0.00000 0.00003 -0.00001 0.00002 2.06592 R39 2.07695 0.00001 0.00000 0.00001 0.00002 2.07697 R40 2.07250 0.00001 0.00001 0.00001 0.00002 2.07252 R41 2.68358 0.00004 -0.00025 0.00003 -0.00022 2.68336 R42 2.68221 -0.00002 0.00027 -0.00001 0.00026 2.68248 R43 2.64817 -0.00001 0.00029 0.00000 0.00029 2.64846 R44 2.86139 -0.00001 -0.00002 -0.00003 -0.00005 2.86134 R45 2.06163 0.00000 -0.00001 -0.00000 -0.00001 2.06162 R46 2.63912 0.00000 -0.00027 -0.00002 -0.00029 2.63883 R47 2.64296 -0.00001 0.00030 -0.00000 0.00030 2.64326 R48 2.85685 -0.00000 -0.00001 0.00000 -0.00001 2.85685 R49 2.06184 -0.00000 0.00004 -0.00000 0.00004 2.06188 R50 2.64476 0.00001 -0.00026 -0.00001 -0.00027 2.64449 R51 2.86290 -0.00000 -0.00003 0.00000 -0.00003 2.86287 R52 2.07568 0.00000 0.00001 0.00001 0.00002 2.07570 R53 2.07296 0.00000 0.00001 0.00001 0.00001 2.07298 R54 2.07662 0.00000 0.00003 -0.00000 0.00002 2.07665 R55 2.07310 0.00000 0.00000 0.00001 0.00001 2.07311 R56 2.07346 0.00000 0.00002 0.00000 0.00002 2.07349 R57 2.07790 0.00000 0.00002 0.00000 0.00002 2.07791 R58 2.70638 0.00001 0.00004 0.00001 0.00005 2.70643 R59 2.70443 -0.00000 0.00000 0.00002 0.00002 2.70445 R60 2.63387 0.00001 -0.00004 0.00004 -0.00001 2.63386 R61 2.85847 -0.00001 0.00000 -0.00003 -0.00003 2.85844 R62 2.06063 0.00000 0.00001 -0.00000 0.00001 2.06064 R63 2.64987 -0.00001 0.00006 -0.00004 0.00002 2.64989 R64 2.63090 0.00001 -0.00003 0.00002 -0.00001 2.63089 R65 2.85281 -0.00000 -0.00003 -0.00001 -0.00004 2.85278 R66 2.06032 -0.00000 0.00002 -0.00001 0.00001 2.06033 R67 2.65631 -0.00002 0.00004 -0.00005 -0.00000 2.65631 R68 2.86169 -0.00002 -0.00002 -0.00004 -0.00006 2.86163 R69 2.07488 0.00001 -0.00001 0.00003 0.00002 2.07490 R70 2.07330 0.00000 0.00002 -0.00000 0.00001 2.07332 R71 2.07610 -0.00000 0.00002 -0.00001 0.00001 2.07611 R72 2.06590 0.00000 0.00004 -0.00001 0.00003 2.06593 R73 2.07695 0.00001 -0.00000 0.00002 0.00001 2.07696 R74 2.07250 0.00000 0.00001 0.00001 0.00002 2.07252 R75 2.08061 -0.00001 -0.00003 -0.00004 -0.00007 2.08054 R76 2.07527 0.00000 0.00017 0.00004 0.00021 2.07548 R77 2.07417 0.00001 -0.00013 -0.00001 -0.00014 2.07403 R78 2.08061 -0.00001 -0.00003 -0.00004 -0.00007 2.08054 R79 2.07527 0.00000 0.00017 0.00003 0.00020 2.07547 R80 2.07417 0.00001 -0.00013 -0.00001 -0.00014 2.07404 R81 2.07983 0.00000 0.00002 0.00001 0.00003 2.07986 R82 2.07284 0.00000 0.00002 0.00000 0.00002 2.07286 R83 2.07601 0.00000 -0.00001 0.00000 -0.00000 2.07601 R84 2.07283 0.00000 0.00002 0.00000 0.00002 2.07286 R85 2.07603 0.00000 0.00000 0.00000 0.00000 2.07603 R86 2.07982 0.00000 0.00002 0.00001 0.00002 2.07984 A1 1.86222 0.00002 -0.00002 0.00008 0.00006 1.86228 A2 1.89149 0.00001 0.00019 -0.00002 0.00017 1.89166 A3 1.33300 -0.00001 -0.00009 0.00003 -0.00007 1.33294 A4 1.86226 0.00001 -0.00001 0.00006 0.00005 1.86231 A5 1.89161 -0.00001 0.00018 -0.00005 0.00013 1.89174 A6 1.33296 0.00001 -0.00013 0.00003 -0.00010 1.33287 A7 2.08176 0.00001 -0.00004 0.00006 0.00002 2.08177 A8 2.11607 -0.00000 0.00003 -0.00003 0.00000 2.11608 A9 2.07597 -0.00000 0.00001 -0.00001 0.00000 2.07598 A10 2.08327 -0.00001 -0.00004 -0.00002 -0.00006 2.08321 A11 2.14037 0.00001 0.00013 0.00004 0.00017 2.14053 A12 2.05945 -0.00001 -0.00009 -0.00001 -0.00011 2.05935 A13 2.06950 -0.00000 0.00004 0.00001 0.00005 2.06954 A14 2.13342 0.00000 0.00005 0.00002 0.00006 2.13348 A15 2.08012 0.00000 -0.00008 -0.00003 -0.00011 2.08001 A16 2.05333 0.00000 -0.00000 0.00000 -0.00000 2.05333 A17 2.11686 -0.00000 0.00048 0.00005 0.00053 2.11739 A18 2.11299 0.00000 -0.00048 -0.00005 -0.00053 2.11246 A19 2.07990 0.00000 0.00011 0.00003 0.00014 2.08003 A20 2.13480 -0.00000 -0.00003 -0.00001 -0.00005 2.13475 A21 2.06846 0.00000 -0.00008 -0.00001 -0.00009 2.06837 A22 2.08295 0.00001 0.00003 0.00002 0.00006 2.08300 A23 2.14098 -0.00001 -0.00014 -0.00001 -0.00015 2.14083 A24 2.05914 0.00001 0.00010 -0.00001 0.00010 2.05923 A25 1.95532 0.00000 0.00002 0.00004 0.00005 1.95538 A26 1.92453 0.00000 0.00002 -0.00001 0.00001 1.92455 A27 1.94032 0.00000 -0.00003 0.00002 -0.00001 1.94031 A28 1.88859 -0.00000 0.00001 -0.00003 -0.00002 1.88857 A29 1.85781 -0.00000 -0.00003 -0.00000 -0.00003 1.85778 A30 1.89472 -0.00000 0.00001 -0.00002 -0.00001 1.89471 A31 1.95934 -0.00000 -0.00003 -0.00000 -0.00003 1.95931 A32 1.92513 -0.00000 0.00003 -0.00002 0.00001 1.92514 A33 1.94936 -0.00000 0.00005 -0.00001 0.00004 1.94939 A34 1.88561 0.00000 -0.00003 0.00001 -0.00002 1.88559 A35 1.86335 0.00000 -0.00003 0.00003 -0.00000 1.86335 A36 1.87750 0.00000 0.00001 0.00000 0.00001 1.87752 A37 2.02061 -0.00001 0.00004 -0.00004 0.00001 2.02062 A38 2.19330 0.00001 -0.00004 0.00003 -0.00001 2.19329 A39 2.06831 -0.00000 0.00000 -0.00000 0.00000 2.06831 A40 2.08876 -0.00000 0.00000 -0.00002 -0.00002 2.08874 A41 2.13195 0.00002 -0.00005 0.00008 0.00004 2.13199 A42 2.06227 -0.00001 0.00004 -0.00006 -0.00001 2.06226 A43 2.06981 0.00000 0.00002 -0.00000 0.00002 2.06983 A44 2.13342 0.00000 0.00000 0.00001 0.00002 2.13344 A45 2.07995 -0.00000 -0.00003 -0.00001 -0.00004 2.07991 A46 2.05729 0.00000 -0.00001 0.00001 -0.00000 2.05728 A47 2.10512 -0.00000 -0.00000 0.00001 0.00001 2.10513 A48 2.12069 -0.00000 0.00002 -0.00002 -0.00001 2.12068 A49 2.07904 0.00000 0.00003 0.00000 0.00003 2.07906 A50 2.13993 -0.00000 0.00002 -0.00001 0.00000 2.13993 A51 2.06421 -0.00000 -0.00004 0.00001 -0.00003 2.06419 A52 2.07739 0.00000 -0.00002 0.00002 0.00000 2.07740 A53 2.16687 -0.00002 0.00002 -0.00006 -0.00004 2.16683 A54 2.03724 0.00001 -0.00000 0.00004 0.00004 2.03728 A55 1.94264 -0.00001 0.00007 -0.00006 0.00000 1.94264 A56 1.92538 -0.00000 0.00000 -0.00001 -0.00001 1.92537 A57 1.93522 0.00001 -0.00007 0.00008 0.00002 1.93523 A58 1.89070 0.00000 0.00001 0.00002 0.00002 1.89073 A59 1.86549 -0.00000 -0.00000 -0.00003 -0.00004 1.86545 A60 1.90269 -0.00000 -0.00000 0.00001 0.00000 1.90269 A61 1.97415 -0.00000 -0.00001 0.00001 0.00000 1.97415 A62 1.92694 0.00000 -0.00001 0.00003 0.00002 1.92697 A63 1.91820 0.00000 0.00001 0.00001 0.00002 1.91822 A64 1.85597 -0.00000 0.00002 -0.00004 -0.00002 1.85595 A65 1.89477 -0.00000 -0.00001 -0.00001 -0.00002 1.89475 A66 1.89113 -0.00000 0.00000 -0.00001 -0.00001 1.89112 A67 2.08175 0.00001 -0.00005 0.00005 0.00000 2.08176 A68 2.11607 -0.00000 0.00004 -0.00002 0.00002 2.11609 A69 2.07598 -0.00000 0.00001 -0.00001 -0.00000 2.07598 A70 2.08327 -0.00001 -0.00003 -0.00002 -0.00006 2.08321 A71 2.14035 0.00002 0.00013 0.00005 0.00018 2.14053 A72 2.05947 -0.00001 -0.00009 -0.00003 -0.00012 2.05935 A73 2.06950 -0.00000 0.00004 0.00001 0.00004 2.06954 A74 2.13342 0.00000 0.00004 0.00002 0.00006 2.13348 A75 2.08012 0.00000 -0.00008 -0.00003 -0.00010 2.08002 A76 2.05333 0.00000 -0.00001 0.00000 -0.00000 2.05333 A77 2.11686 -0.00000 0.00048 0.00005 0.00053 2.11739 A78 2.11299 0.00000 -0.00048 -0.00005 -0.00053 2.11246 A79 2.07989 0.00000 0.00010 0.00003 0.00013 2.08003 A80 2.13480 -0.00000 -0.00003 -0.00001 -0.00004 2.13476 A81 2.06846 0.00000 -0.00008 -0.00001 -0.00009 2.06837 A82 2.08295 0.00001 0.00003 0.00002 0.00005 2.08300 A83 2.14095 -0.00001 -0.00012 -0.00000 -0.00013 2.14082 A84 2.05916 0.00000 0.00010 -0.00002 0.00008 2.05924 A85 1.95534 0.00000 0.00000 0.00003 0.00003 1.95537 A86 1.92455 -0.00000 0.00002 -0.00001 0.00001 1.92456 A87 1.94029 0.00000 -0.00003 0.00004 0.00001 1.94030 A88 1.88859 -0.00000 0.00001 -0.00003 -0.00003 1.88856 A89 1.85781 -0.00000 -0.00002 -0.00001 -0.00002 1.85779 A90 1.89471 -0.00000 0.00001 -0.00002 -0.00001 1.89470 A91 1.95933 -0.00000 -0.00003 -0.00000 -0.00003 1.95930 A92 1.92514 -0.00000 0.00002 -0.00002 -0.00000 1.92514 A93 1.94934 0.00000 0.00008 -0.00002 0.00006 1.94940 A94 1.88561 0.00000 -0.00003 0.00001 -0.00002 1.88559 A95 1.86336 0.00000 -0.00004 0.00003 -0.00001 1.86334 A96 1.87752 0.00000 0.00001 -0.00000 0.00001 1.87752 A97 2.02063 0.00001 0.00003 -0.00003 0.00001 2.02064 A98 2.19328 -0.00001 -0.00003 0.00003 -0.00001 2.19328 A99 2.06831 -0.00000 -0.00000 -0.00000 -0.00000 2.06830 A100 2.08876 -0.00001 0.00001 -0.00003 -0.00002 2.08874 A101 2.13193 0.00003 -0.00007 0.00010 0.00003 2.13196 A102 2.06229 -0.00002 0.00006 -0.00007 -0.00001 2.06228 A103 2.06981 -0.00000 0.00002 -0.00000 0.00002 2.06983 A104 2.13342 0.00000 0.00000 0.00002 0.00002 2.13344 A105 2.07995 -0.00000 -0.00002 -0.00001 -0.00003 2.07992 A106 2.05729 0.00000 -0.00001 0.00001 -0.00000 2.05729 A107 2.10509 0.00000 -0.00002 0.00002 0.00000 2.10509 A108 2.12071 -0.00000 0.00002 -0.00002 -0.00000 2.12071 A109 2.07904 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D176 0.24212 0.00000 0.00095 0.00024 0.00119 0.24331 D177 2.35741 -0.00000 0.00096 0.00025 0.00121 2.35862 D178 -1.85129 0.00000 0.00098 0.00025 0.00123 -1.85006 D179 -0.01197 0.00000 -0.00006 0.00010 0.00004 -0.01193 D180 3.06999 -0.00000 -0.00001 0.00003 0.00002 3.07001 D181 3.12717 0.00000 -0.00006 0.00007 0.00002 3.12719 D182 -0.07405 -0.00000 -0.00001 0.00001 -0.00001 -0.07406 D183 -0.70998 -0.00000 -0.00023 -0.00027 -0.00051 -0.71048 D184 1.36730 -0.00001 -0.00022 -0.00030 -0.00051 1.36678 D185 -2.83069 -0.00000 -0.00020 -0.00029 -0.00048 -2.83117 D186 2.49462 -0.00000 -0.00028 -0.00021 -0.00048 2.49414 D187 -1.71129 -0.00000 -0.00026 -0.00023 -0.00049 -1.71178 D188 0.37391 -0.00000 -0.00024 -0.00022 -0.00046 0.37345 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.062265 0.001800 NO RMS Displacement 0.007909 0.001200 NO Predicted change in Energy=-5.347967D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:40:11 2016, MaxMem= 2147483648 cpu: 15.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.52D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732087 0.202893 0.958848 2 15 0 1.732120 -0.202899 0.958750 3 6 0 -3.333470 -0.180364 0.104972 4 6 0 -4.455743 0.661753 0.323298 5 6 0 -5.689118 0.325636 -0.251187 6 1 0 -6.541243 0.985186 -0.080690 7 6 0 -5.865667 -0.831709 -1.012334 8 6 0 -4.766632 -1.683838 -1.162339 9 1 0 -4.887984 -2.615967 -1.716329 10 6 0 -3.512035 -1.389645 -0.616661 11 6 0 -4.385429 1.911957 1.174601 12 1 0 -3.859441 2.729578 0.663380 13 6 0 -2.399145 -2.399638 -0.807743 14 1 0 -1.853730 -2.598124 0.123183 15 6 0 -1.307474 1.980445 0.535716 16 6 0 -0.613017 2.713494 1.551341 17 6 0 -0.167416 4.007195 1.285966 18 1 0 0.359140 4.549313 2.072041 19 6 0 -0.374778 4.630338 0.047012 20 6 0 -1.086744 3.929810 -0.922844 21 1 0 -1.280538 4.404437 -1.885073 22 6 0 -1.568052 2.625607 -0.714885 23 6 0 -0.364708 2.141613 2.929499 24 1 0 0.327925 1.290592 2.889422 25 6 0 -2.407582 2.024749 -1.822721 26 1 0 -2.228517 0.955723 -1.965150 27 6 0 3.333502 0.180358 0.104886 28 6 0 4.455791 -0.661711 0.323314 29 6 0 5.689198 -0.325563 -0.251081 30 1 0 6.541330 -0.985083 -0.080498 31 6 0 5.865756 0.831759 -1.012261 32 6 0 4.766683 1.683814 -1.162416 33 1 0 4.888032 2.615907 -1.716467 34 6 0 3.512055 1.389595 -0.616820 35 6 0 4.385438 -1.911919 1.174603 36 1 0 3.859450 -2.729523 0.663354 37 6 0 2.399120 2.399505 -0.808074 38 1 0 1.853834 2.598276 0.122872 39 6 0 1.307475 -1.980450 0.535652 40 6 0 0.613026 -2.713495 1.551293 41 6 0 0.167385 -4.007175 1.285929 42 1 0 -0.359194 -4.549264 2.072008 43 6 0 0.374708 -4.630322 0.046964 44 6 0 1.086649 -3.929808 -0.922913 45 1 0 1.280371 -4.404427 -1.885157 46 6 0 1.567980 -2.625603 -0.714970 47 6 0 0.364753 -2.141567 2.929437 48 1 0 -0.327848 -1.290521 2.889367 49 6 0 2.407404 -2.024702 -1.822858 50 1 0 2.228059 -0.955737 -1.965432 51 14 0 -0.000032 -0.000085 -0.597174 52 1 0 3.477098 -2.130884 -1.593817 53 1 0 2.203650 -2.542007 -2.768213 54 1 0 -2.806796 -3.350960 -1.172086 55 1 0 -1.657597 -2.053244 -1.542050 56 1 0 -3.477258 2.131242 -1.593721 57 1 0 -2.203677 2.541879 -2.768140 58 1 0 5.395638 -2.258206 1.425460 59 1 0 3.837512 -1.725653 2.108784 60 1 0 2.806708 3.350717 -1.172773 61 1 0 1.657469 2.052868 -1.542160 62 1 0 -0.066239 -2.906517 3.587345 63 1 0 1.298918 -1.772008 3.374125 64 1 0 -5.395643 2.258219 1.425430 65 1 0 -3.837523 1.725699 2.108793 66 1 0 0.066277 2.906594 3.587374 67 1 0 -1.298843 1.772027 3.374226 68 6 0 -7.197073 -1.157213 -1.650206 69 1 0 -7.209114 -0.859683 -2.710148 70 1 0 -7.402895 -2.235370 -1.611905 71 1 0 -8.017367 -0.628779 -1.147761 72 6 0 7.197202 1.157295 -1.650031 73 1 0 7.209504 0.859325 -2.709847 74 1 0 7.402777 2.235512 -1.612135 75 1 0 8.017522 0.629246 -1.147223 76 6 0 0.177598 6.009274 -0.222022 77 1 0 1.268876 5.968528 -0.359135 78 1 0 -0.259998 6.444951 -1.128614 79 1 0 -0.017933 6.685847 0.621121 80 6 0 -0.177617 -6.009299 -0.221964 81 1 0 0.258176 -6.444040 -1.129869 82 1 0 0.020160 -6.686473 0.620186 83 1 0 -1.269220 -5.968985 -0.356539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121137 0.0719903 0.0513088 Leave Link 202 at Fri Jul 1 00:40:11 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.0307685989 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906310615 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.8401375374 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:40:11 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1193849829 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:42:24 2016, MaxMem= 2147483648 cpu: 1056.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:42:24 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000001 0.000118 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57626546377 Leave Link 401 at Fri Jul 1 00:42:38 2016, MaxMem= 2147483648 cpu: 111.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92564213865 DIIS: error= 5.52D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92564213865 IErMin= 1 ErrMin= 5.52D-04 ErrMax= 5.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-04 BMatP= 2.75D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.52D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=2.35D-03 OVMax= 5.60D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.15D-05 CP: 1.00D+00 E= -2369.92608801255 Delta-E= -0.000445873892 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608801255 IErMin= 2 ErrMin= 1.60D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 2.75D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.101D+01 Coeff: -0.567D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.49D-04 DE=-4.46D-04 OVMax= 2.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569470161 Delta-E= 0.000393310936 Rises=F Damp=F DIIS: error= 4.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569470161 IErMin= 1 ErrMin= 4.00D-05 ErrMax= 4.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.49D-04 DE= 3.93D-04 OVMax= 8.05D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2369.92569936580 Delta-E= -0.000004664193 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569936580 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 6.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D+00 0.757D+00 Coeff: 0.243D+00 0.757D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.08D-06 MaxDP=2.42D-04 DE=-4.66D-06 OVMax= 9.00D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.01D+00 E= -2369.92569483754 Delta-E= 0.000004528265 Rises=F Damp=F DIIS: error= 6.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569936580 IErMin= 2 ErrMin= 3.80D-05 ErrMax= 6.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-06 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-02 0.645D+00 0.352D+00 Coeff: 0.336D-02 0.645D+00 0.352D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.03D-06 MaxDP=1.76D-04 DE= 4.53D-06 OVMax= 6.03D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 7.25D-07 CP: 1.00D+00 1.02D+00 3.88D-01 E= -2369.92570113265 Delta-E= -0.000006295111 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570113265 IErMin= 4 ErrMin= 1.47D-05 ErrMax= 1.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 1.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-02 0.430D+00 0.250D+00 0.327D+00 Coeff: -0.691D-02 0.430D+00 0.250D+00 0.327D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.09D-07 MaxDP=7.05D-05 DE=-6.30D-06 OVMax= 1.39D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 1.02D+00 3.95D-01 5.82D-01 E= -2369.92570135056 Delta-E= -0.000000217909 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570135056 IErMin= 5 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-09 BMatP= 1.98D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.156D+00 0.937D-01 0.195D+00 0.560D+00 Coeff: -0.409D-02 0.156D+00 0.937D-01 0.195D+00 0.560D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=8.17D-06 DE=-2.18D-07 OVMax= 3.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.12D-08 CP: 1.00D+00 1.02D+00 3.90D-01 6.09D-01 7.87D-01 E= -2369.92570135736 Delta-E= -0.000000006803 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570135736 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 8.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-02 0.692D-01 0.425D-01 0.106D+00 0.401D+00 0.384D+00 Coeff: -0.207D-02 0.692D-01 0.425D-01 0.106D+00 0.401D+00 0.384D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.43D-08 MaxDP=2.95D-06 DE=-6.80D-09 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.79D-08 CP: 1.00D+00 1.02D+00 3.94D-01 6.07D-01 7.91D-01 CP: 5.58D-01 E= -2369.92570136027 Delta-E= -0.000000002910 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570136027 IErMin= 7 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 2.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-03 0.207D-01 0.133D-01 0.395D-01 0.180D+00 0.281D+00 Coeff-Com: 0.467D+00 Coeff: -0.756D-03 0.207D-01 0.133D-01 0.395D-01 0.180D+00 0.281D+00 Coeff: 0.467D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=3.28D-06 DE=-2.91D-09 OVMax= 6.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.23D-08 CP: 1.00D+00 1.02D+00 3.93D-01 6.04D-01 8.12D-01 CP: 6.30D-01 6.18D-01 E= -2369.92570136058 Delta-E= -0.000000000314 Rises=F Damp=F DIIS: error= 9.87D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92570136058 IErMin= 8 ErrMin= 9.87D-08 ErrMax= 9.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03 0.546D-02 0.368D-02 0.138D-01 0.700D-01 0.135D+00 Coeff-Com: 0.290D+00 0.482D+00 Coeff: -0.242D-03 0.546D-02 0.368D-02 0.138D-01 0.700D-01 0.135D+00 Coeff: 0.290D+00 0.482D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.10D-09 MaxDP=2.18D-06 DE=-3.14D-10 OVMax= 2.83D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 1.02D+00 3.93D-01 6.07D-01 8.05D-01 CP: 6.27D-01 6.84D-01 5.05D-01 E= -2369.92570136054 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 5.34D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92570136058 IErMin= 9 ErrMin= 5.34D-08 ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-12 BMatP= 3.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.730D-04 0.919D-03 0.714D-03 0.392D-02 0.216D-01 0.497D-01 Coeff-Com: 0.122D+00 0.337D+00 0.464D+00 Coeff: -0.730D-04 0.919D-03 0.714D-03 0.392D-02 0.216D-01 0.497D-01 Coeff: 0.122D+00 0.337D+00 0.464D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.21D-09 MaxDP=7.50D-07 DE= 4.37D-11 OVMax= 8.13D-07 SCF Done: E(RB97D) = -2369.92570136 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0032 KE= 2.362363323261D+03 PE=-1.602527549507D+04 EE= 6.060146332913D+03 Leave Link 502 at Fri Jul 1 00:46:09 2016, MaxMem= 2147483648 cpu: 1666.6 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:46:10 2016, MaxMem= 2147483648 cpu: 7.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:46:10 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:46:47 2016, MaxMem= 2147483648 cpu: 290.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.26395226D-04-2.34198135D-04-4.32433695D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000002866 -0.000014023 -0.000014735 2 15 0.000006306 0.000012452 -0.000011006 3 6 -0.000024599 0.000025598 -0.000007759 4 6 0.000032441 0.000005366 -0.000000387 5 6 -0.000010191 -0.000010583 0.000016021 6 1 -0.000002586 -0.000001847 -0.000004186 7 6 -0.000034992 0.000014034 -0.000025200 8 6 0.000026990 0.000005889 0.000000116 9 1 -0.000002522 -0.000005164 -0.000003988 10 6 -0.000002468 -0.000023042 0.000023641 11 6 -0.000008470 0.000004147 -0.000003338 12 1 0.000004408 0.000001469 0.000001702 13 6 -0.000009917 0.000004532 -0.000007812 14 1 -0.000001882 0.000000194 0.000002389 15 6 0.000004939 0.000017049 0.000014528 16 6 -0.000000126 0.000025165 -0.000002919 17 6 0.000000846 -0.000018012 -0.000015666 18 1 0.000002862 0.000002268 -0.000001354 19 6 -0.000006238 0.000006321 0.000024528 20 6 0.000006116 0.000016738 -0.000009777 21 1 0.000002328 0.000000844 0.000004583 22 6 -0.000000891 -0.000024444 -0.000013944 23 6 0.000011999 -0.000008036 0.000004507 24 1 -0.000005401 0.000002788 -0.000003525 25 6 -0.000003103 0.000002411 0.000008344 26 1 0.000000286 0.000000076 0.000000687 27 6 0.000025734 -0.000022624 -0.000012709 28 6 -0.000032596 -0.000003897 -0.000002559 29 6 0.000009954 0.000011501 0.000015969 30 1 0.000002496 0.000001044 -0.000004148 31 6 0.000036335 -0.000014298 -0.000024936 32 6 -0.000027850 -0.000006698 -0.000000352 33 1 0.000002607 0.000005146 -0.000003773 34 6 0.000002586 0.000023371 0.000022664 35 6 0.000007487 -0.000004649 -0.000001174 36 1 -0.000003719 -0.000001469 0.000001740 37 6 0.000009906 -0.000005092 -0.000006078 38 1 0.000002452 0.000000563 0.000002903 39 6 -0.000004785 -0.000015413 0.000007848 40 6 0.000001946 -0.000029096 -0.000000396 41 6 -0.000001446 0.000018403 -0.000014510 42 1 -0.000003072 -0.000002596 -0.000001344 43 6 0.000005312 -0.000006128 0.000024508 44 6 -0.000004121 -0.000017497 -0.000009371 45 1 -0.000002142 -0.000000786 0.000003991 46 6 0.000000903 0.000025246 -0.000011577 47 6 -0.000015325 0.000010461 0.000006806 48 1 0.000005060 -0.000002069 -0.000004236 49 6 0.000000594 -0.000003387 0.000009527 50 1 -0.000002517 -0.000000993 0.000001220 51 14 0.000002923 -0.000001430 0.000013300 52 1 -0.000001206 -0.000006255 0.000000703 53 1 -0.000002275 -0.000003374 0.000001298 54 1 -0.000000795 -0.000003617 0.000000241 55 1 0.000001995 -0.000000549 0.000001364 56 1 -0.000000815 0.000006543 0.000000201 57 1 0.000002646 0.000002475 0.000001395 58 1 0.000000970 -0.000002486 0.000000221 59 1 -0.000003053 -0.000000735 -0.000002691 60 1 0.000001243 0.000003103 0.000000388 61 1 -0.000003221 0.000000265 0.000000655 62 1 -0.000003501 -0.000002747 -0.000002397 63 1 0.000007858 -0.000000953 0.000000671 64 1 -0.000000426 0.000001978 0.000000625 65 1 0.000002908 0.000001819 -0.000002029 66 1 0.000003592 0.000003224 -0.000002298 67 1 -0.000007042 0.000001269 -0.000000378 68 6 -0.000003179 -0.000000233 -0.000023332 69 1 -0.000002496 0.000002473 0.000017704 70 1 0.000005595 0.000003821 0.000011320 71 1 0.000004790 0.000010778 0.000003923 72 6 0.000003296 0.000000120 -0.000023093 73 1 0.000002538 -0.000002370 0.000017681 74 1 -0.000005715 -0.000003790 0.000011166 75 1 -0.000004878 -0.000010764 0.000003756 76 6 0.000000951 0.000000539 -0.000004668 77 1 0.000005402 -0.000002063 0.000001036 78 1 0.000000519 0.000001533 0.000001525 79 1 0.000002549 0.000001059 -0.000000737 80 6 -0.000002694 -0.000000019 -0.000003712 81 1 -0.000000800 -0.000001533 0.000001782 82 1 -0.000001271 -0.000001544 -0.000000787 83 1 -0.000005475 0.000002231 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036335 RMS 0.000010316 Leave Link 716 at Fri Jul 1 00:46:47 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029915 RMS 0.000006146 Search for a local minimum. Step number 35 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .61459D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -5.33D-08 DEPred=-5.35D-07 R= 9.97D-02 Trust test= 9.97D-02 RLast= 1.18D-01 DXMaxT set to 1.45D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00002 0.00019 0.00243 0.00377 0.00446 Eigenvalues --- 0.00459 0.00459 0.00473 0.00480 0.00484 Eigenvalues --- 0.00503 0.00522 0.01071 0.01162 0.01203 Eigenvalues --- 0.01240 0.01265 0.01301 0.01308 0.01319 Eigenvalues --- 0.01348 0.01414 0.01418 0.01439 0.01453 Eigenvalues --- 0.01468 0.01641 0.01736 0.01809 0.01889 Eigenvalues --- 0.01905 0.01919 0.01987 0.02026 0.02027 Eigenvalues --- 0.02035 0.02038 0.02040 0.02044 0.02045 Eigenvalues --- 0.02054 0.02059 0.02066 0.02079 0.02093 Eigenvalues --- 0.02127 0.02352 0.02984 0.03444 0.03674 Eigenvalues --- 0.05537 0.06233 0.06785 0.06855 0.06878 Eigenvalues --- 0.06934 0.06995 0.07006 0.07011 0.07013 Eigenvalues --- 0.07034 0.07040 0.07061 0.07069 0.07077 Eigenvalues --- 0.07094 0.07095 0.07101 0.07118 0.07133 Eigenvalues --- 0.07153 0.07165 0.07169 0.07191 0.07209 Eigenvalues --- 0.07373 0.08286 0.09909 0.12455 0.13737 Eigenvalues --- 0.13947 0.14162 0.14547 0.14699 0.15824 Eigenvalues --- 0.15942 0.15964 0.15974 0.15983 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16005 0.16006 0.16007 0.16008 0.16009 Eigenvalues --- 0.16027 0.16037 0.16043 0.16055 0.16059 Eigenvalues --- 0.16085 0.16120 0.16166 0.16237 0.16312 Eigenvalues --- 0.16520 0.16732 0.20769 0.21265 0.21513 Eigenvalues --- 0.21597 0.22415 0.22846 0.22933 0.23463 Eigenvalues --- 0.23465 0.23481 0.23489 0.23496 0.23520 Eigenvalues --- 0.23595 0.24734 0.24878 0.24915 0.24928 Eigenvalues --- 0.24938 0.24985 0.24998 0.25000 0.25054 Eigenvalues --- 0.25087 0.25364 0.26083 0.26657 0.27412 Eigenvalues --- 0.29084 0.29464 0.29897 0.30052 0.30075 Eigenvalues --- 0.30143 0.30160 0.30238 0.30273 0.30394 Eigenvalues --- 0.30504 0.30533 0.31337 0.32424 0.33053 Eigenvalues --- 0.33164 0.33176 0.33182 0.33184 0.33260 Eigenvalues --- 0.33279 0.33315 0.33320 0.33362 0.33376 Eigenvalues --- 0.33390 0.33401 0.33414 0.33416 0.33424 Eigenvalues --- 0.33428 0.33430 0.33432 0.33437 0.33452 Eigenvalues --- 0.33458 0.33464 0.33489 0.33496 0.33505 Eigenvalues --- 0.33511 0.33520 0.33535 0.33626 0.33716 Eigenvalues --- 0.33819 0.33949 0.34040 0.34279 0.34480 Eigenvalues --- 0.34488 0.34489 0.34525 0.34552 0.34568 Eigenvalues --- 0.34579 0.34726 0.35139 0.36505 0.37401 Eigenvalues --- 0.38074 0.38756 0.39219 0.39920 0.41197 Eigenvalues --- 0.41906 0.42084 0.42324 0.42720 0.43737 Eigenvalues --- 0.43873 0.44209 0.44240 0.44754 0.44774 Eigenvalues --- 0.45026 0.45084 0.45160 0.45221 0.45534 Eigenvalues --- 0.46169 0.48738 0.51159 0.56320 0.62959 Eigenvalues --- 0.76066 0.78947 0.82176 Eigenvalue 1 is 2.22D-05 Eigenvector: D47 D131 D50 D48 D134 1 -0.29566 -0.29423 -0.29061 -0.28994 -0.28920 D132 D49 D133 D51 D135 1 -0.28855 -0.28794 -0.28656 -0.28490 -0.28352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.64938115D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 6.59D-07 SmlDif= 1.00D-05 RMS Error= 0.1710489232D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.42962 -0.45299 -0.14091 0.20907 -0.04478 Iteration 1 RMS(Cart)= 0.00319759 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 2.46D-02 DCOld= 1.00D+10 DXMaxT= 1.45D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50513 -0.00001 -0.00001 -0.00001 -0.00003 3.50511 R2 3.54495 -0.00002 -0.00001 -0.00004 -0.00005 3.54490 R3 4.41663 -0.00002 0.00001 -0.00004 -0.00003 4.41660 R4 3.50512 -0.00001 -0.00001 -0.00002 -0.00003 3.50509 R5 3.54495 -0.00002 -0.00001 -0.00004 -0.00005 3.54490 R6 4.41662 -0.00001 0.00002 -0.00004 -0.00002 4.41659 R7 2.68336 0.00001 -0.00007 -0.00001 -0.00008 2.68327 R8 2.68248 -0.00002 0.00009 -0.00001 0.00007 2.68255 R9 2.64846 -0.00002 0.00009 -0.00001 0.00008 2.64854 R10 2.86134 -0.00000 -0.00002 0.00000 -0.00002 2.86132 R11 2.06161 -0.00000 -0.00000 -0.00000 -0.00001 2.06161 R12 2.63883 0.00001 -0.00010 0.00000 -0.00009 2.63874 R13 2.64326 -0.00002 0.00010 -0.00001 0.00009 2.64334 R14 2.85685 0.00001 0.00000 0.00003 0.00003 2.85688 R15 2.06188 -0.00000 0.00001 -0.00000 0.00001 2.06188 R16 2.64449 0.00001 -0.00009 0.00001 -0.00008 2.64441 R17 2.86287 0.00000 -0.00001 0.00002 0.00001 2.86288 R18 2.07570 -0.00000 0.00001 -0.00001 0.00000 2.07570 R19 2.07297 -0.00000 0.00000 -0.00001 -0.00000 2.07297 R20 2.07664 -0.00000 0.00001 -0.00000 0.00000 2.07664 R21 2.07311 0.00000 0.00000 0.00001 0.00001 2.07312 R22 2.07349 -0.00000 0.00001 -0.00001 -0.00000 2.07349 R23 2.07792 -0.00000 0.00000 -0.00001 -0.00001 2.07791 R24 2.70642 -0.00001 0.00001 -0.00002 -0.00001 2.70641 R25 2.70445 0.00000 0.00001 0.00001 0.00002 2.70447 R26 2.63388 0.00001 0.00000 0.00001 0.00001 2.63389 R27 2.85844 -0.00000 -0.00001 0.00001 -0.00000 2.85844 R28 2.06064 -0.00000 0.00000 -0.00001 -0.00000 2.06063 R29 2.64987 -0.00001 -0.00000 -0.00001 -0.00001 2.64986 R30 2.63090 0.00001 0.00000 0.00001 0.00001 2.63091 R31 2.85278 0.00000 -0.00001 0.00001 -0.00000 2.85277 R32 2.06033 -0.00000 0.00000 -0.00001 -0.00000 2.06033 R33 2.65629 -0.00001 -0.00001 -0.00001 -0.00002 2.65627 R34 2.86164 -0.00001 -0.00002 0.00000 -0.00002 2.86162 R35 2.07490 0.00001 0.00001 -0.00000 0.00001 2.07491 R36 2.07332 -0.00000 0.00000 -0.00001 -0.00001 2.07331 R37 2.07611 -0.00001 0.00000 -0.00001 -0.00001 2.07610 R38 2.06592 -0.00000 0.00000 0.00001 0.00002 2.06593 R39 2.07697 -0.00000 0.00001 -0.00002 -0.00001 2.07696 R40 2.07252 -0.00000 0.00001 -0.00001 -0.00000 2.07252 R41 2.68336 0.00001 -0.00007 -0.00001 -0.00008 2.68327 R42 2.68248 -0.00002 0.00008 -0.00002 0.00006 2.68254 R43 2.64846 -0.00002 0.00009 -0.00001 0.00008 2.64854 R44 2.86134 -0.00000 -0.00002 0.00000 -0.00001 2.86132 R45 2.06162 -0.00000 -0.00000 -0.00000 -0.00001 2.06161 R46 2.63883 0.00001 -0.00009 0.00001 -0.00009 2.63874 R47 2.64326 -0.00002 0.00009 -0.00001 0.00009 2.64334 R48 2.85685 0.00001 -0.00000 0.00003 0.00003 2.85687 R49 2.06188 -0.00000 0.00001 -0.00000 0.00001 2.06188 R50 2.64449 0.00001 -0.00009 0.00001 -0.00008 2.64441 R51 2.86287 0.00000 -0.00001 0.00002 0.00001 2.86288 R52 2.07570 -0.00000 0.00001 -0.00000 0.00000 2.07571 R53 2.07298 -0.00000 0.00001 -0.00001 -0.00000 2.07297 R54 2.07665 -0.00000 0.00001 -0.00001 -0.00000 2.07665 R55 2.07311 0.00000 0.00000 0.00000 0.00001 2.07312 R56 2.07349 -0.00000 0.00001 -0.00001 -0.00000 2.07348 R57 2.07791 -0.00000 0.00000 -0.00001 -0.00001 2.07791 R58 2.70643 -0.00001 0.00001 -0.00002 -0.00000 2.70642 R59 2.70445 -0.00000 0.00001 0.00001 0.00002 2.70447 R60 2.63386 0.00001 0.00000 0.00001 0.00001 2.63388 R61 2.85844 -0.00000 -0.00001 0.00001 -0.00000 2.85844 R62 2.06064 -0.00000 0.00000 -0.00001 -0.00000 2.06064 R63 2.64989 -0.00001 -0.00000 -0.00001 -0.00001 2.64987 R64 2.63089 0.00001 0.00000 0.00001 0.00001 2.63090 R65 2.85278 0.00000 -0.00001 0.00001 -0.00000 2.85277 R66 2.06033 -0.00000 0.00000 -0.00001 -0.00000 2.06032 R67 2.65631 -0.00001 -0.00001 -0.00001 -0.00002 2.65629 R68 2.86163 -0.00000 -0.00002 0.00000 -0.00002 2.86161 R69 2.07490 0.00001 0.00001 0.00000 0.00001 2.07491 R70 2.07332 -0.00000 0.00000 -0.00001 -0.00000 2.07331 R71 2.07611 -0.00001 0.00000 -0.00001 -0.00001 2.07610 R72 2.06593 -0.00000 0.00001 0.00001 0.00002 2.06594 R73 2.07696 0.00000 0.00001 -0.00002 -0.00001 2.07695 R74 2.07252 -0.00000 0.00001 -0.00001 -0.00000 2.07252 R75 2.08054 -0.00002 -0.00003 -0.00006 -0.00009 2.08045 R76 2.07548 0.00000 0.00007 0.00001 0.00008 2.07556 R77 2.07403 0.00001 -0.00005 0.00000 -0.00004 2.07399 R78 2.08054 -0.00002 -0.00003 -0.00006 -0.00009 2.08045 R79 2.07547 0.00000 0.00007 0.00001 0.00008 2.07556 R80 2.07404 0.00001 -0.00005 0.00000 -0.00004 2.07400 R81 2.07986 -0.00000 0.00001 -0.00001 0.00000 2.07986 R82 2.07286 -0.00000 0.00001 -0.00001 0.00000 2.07286 R83 2.07601 -0.00000 -0.00000 -0.00001 -0.00001 2.07600 R84 2.07286 -0.00000 0.00001 -0.00001 -0.00000 2.07286 R85 2.07603 -0.00000 0.00000 -0.00001 -0.00001 2.07602 R86 2.07984 -0.00000 0.00001 -0.00001 0.00000 2.07984 A1 1.86228 0.00000 0.00002 0.00001 0.00003 1.86232 A2 1.89166 -0.00000 0.00005 0.00002 0.00006 1.89173 A3 1.33294 -0.00000 -0.00002 -0.00003 -0.00004 1.33290 A4 1.86231 -0.00001 0.00001 0.00000 0.00002 1.86233 A5 1.89174 -0.00001 0.00004 -0.00003 0.00001 1.89175 A6 1.33287 0.00001 -0.00002 -0.00000 -0.00003 1.33284 A7 2.08177 0.00000 0.00001 -0.00009 -0.00008 2.08170 A8 2.11608 0.00000 -0.00000 0.00010 0.00009 2.11617 A9 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A10 2.08321 -0.00000 -0.00002 0.00000 -0.00002 2.08319 A11 2.14053 -0.00000 0.00005 -0.00002 0.00003 2.14057 A12 2.05935 0.00000 -0.00003 0.00002 -0.00001 2.05933 A13 2.06954 -0.00000 0.00002 -0.00002 -0.00000 2.06954 A14 2.13348 0.00000 0.00002 0.00000 0.00003 2.13351 A15 2.08001 0.00000 -0.00004 0.00002 -0.00002 2.07999 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0.00004 -0.00002 0.00002 0.00064 D157 0.02104 -0.00000 -0.00001 0.00000 -0.00001 0.02102 D158 -3.11972 -0.00000 0.00001 -0.00000 0.00001 -3.11971 D159 1.16674 0.00000 0.00007 0.00041 0.00048 1.16722 D160 -3.01701 -0.00000 0.00007 0.00038 0.00045 -3.01656 D161 -0.90743 0.00000 0.00008 0.00041 0.00048 -0.90695 D162 -1.99666 0.00000 0.00010 0.00039 0.00049 -1.99617 D163 0.10277 0.00000 0.00010 0.00036 0.00046 0.10323 D164 2.21235 0.00000 0.00011 0.00039 0.00049 2.21284 D165 0.03373 0.00000 -0.00001 0.00006 0.00004 0.03377 D166 -3.09338 -0.00000 -0.00000 0.00006 0.00006 -3.09332 D167 -3.10703 0.00000 0.00002 0.00005 0.00007 -3.10696 D168 0.04905 -0.00000 0.00002 0.00006 0.00008 0.04913 D169 3.11617 -0.00000 -0.00001 -0.00006 -0.00007 3.11610 D170 -0.02792 -0.00000 -0.00002 -0.00003 -0.00005 -0.02796 D171 -0.04005 -0.00000 -0.00002 -0.00006 -0.00008 -0.04013 D172 3.09905 -0.00000 -0.00003 -0.00003 -0.00006 3.09899 D173 -2.91330 0.00000 0.00034 0.00033 0.00067 -2.91263 D174 -0.79799 0.00000 0.00035 0.00034 0.00069 -0.79730 D175 1.27652 0.00000 0.00036 0.00034 0.00070 1.27722 D176 0.24331 -0.00000 0.00035 0.00033 0.00069 0.24399 D177 2.35862 -0.00000 0.00036 0.00035 0.00071 2.35933 D178 -1.85006 -0.00000 0.00037 0.00035 0.00072 -1.84934 D179 -0.01193 0.00000 0.00002 -0.00004 -0.00002 -0.01195 D180 3.07001 -0.00000 0.00001 -0.00001 0.00000 3.07001 D181 3.12719 0.00000 0.00001 -0.00001 0.00001 3.12719 D182 -0.07406 -0.00000 0.00000 0.00002 0.00003 -0.07403 D183 -0.71048 -0.00000 -0.00015 -0.00018 -0.00033 -0.71082 D184 1.36678 -0.00000 -0.00016 -0.00021 -0.00036 1.36642 D185 -2.83117 -0.00000 -0.00015 -0.00018 -0.00033 -2.83150 D186 2.49414 0.00000 -0.00014 -0.00022 -0.00036 2.49378 D187 -1.71178 -0.00000 -0.00014 -0.00024 -0.00039 -1.71217 D188 0.37345 0.00000 -0.00013 -0.00021 -0.00035 0.37310 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.003198 0.001200 NO Predicted change in Energy=-1.064408D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:46:49 2016, MaxMem= 2147483648 cpu: 15.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.18D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732067 0.202990 0.958719 2 15 0 1.732124 -0.202969 0.958719 3 6 0 -3.333511 -0.179900 0.104819 4 6 0 -4.455577 0.662349 0.323403 5 6 0 -5.689058 0.326613 -0.251180 6 1 0 -6.541008 0.986376 -0.080651 7 6 0 -5.865874 -0.830470 -1.012573 8 6 0 -4.766949 -1.682757 -1.162926 9 1 0 -4.888390 -2.614643 -1.717311 10 6 0 -3.512327 -1.388954 -0.617209 11 6 0 -4.384997 1.912403 1.174889 12 1 0 -3.858908 2.730035 0.663790 13 6 0 -2.399536 -2.398967 -0.808810 14 1 0 -1.853992 -2.597822 0.121968 15 6 0 -1.307107 1.980486 0.535810 16 6 0 -0.612476 2.713254 1.551512 17 6 0 -0.166380 4.006805 1.286199 18 1 0 0.360302 4.548717 2.072328 19 6 0 -0.373422 4.630052 0.047253 20 6 0 -1.085624 3.929836 -0.922664 21 1 0 -1.279230 4.404585 -1.884868 22 6 0 -1.567412 2.625809 -0.714779 23 6 0 -0.364489 2.141258 2.929677 24 1 0 0.328208 1.290281 2.889666 25 6 0 -2.407123 2.025221 -1.822612 26 1 0 -2.228071 0.956218 -1.965296 27 6 0 3.333573 0.179883 0.104833 28 6 0 4.455638 -0.662348 0.323498 29 6 0 5.689138 -0.326629 -0.251050 30 1 0 6.541086 -0.986376 -0.080448 31 6 0 5.865965 0.830410 -1.012512 32 6 0 4.767026 1.682658 -1.162980 33 1 0 4.888470 2.614496 -1.717445 34 6 0 3.512384 1.388874 -0.617290 35 6 0 4.385008 -1.912385 1.175001 36 1 0 3.858887 -2.729995 0.663897 37 6 0 2.399563 2.398827 -0.809030 38 1 0 1.854106 2.597894 0.121755 39 6 0 1.307116 -1.980457 0.535835 40 6 0 0.612342 -2.713173 1.551489 41 6 0 0.166169 -4.006683 1.286152 42 1 0 -0.360647 -4.548531 2.072236 43 6 0 0.373277 -4.629961 0.047224 44 6 0 1.085598 -3.929808 -0.922641 45 1 0 1.279215 -4.404571 -1.884833 46 6 0 1.567465 -2.625807 -0.714730 47 6 0 0.364257 -2.141115 2.929611 48 1 0 -0.328384 -1.290096 2.889516 49 6 0 2.407239 -2.025237 -1.822520 50 1 0 2.228055 -0.956267 -1.965323 51 14 0 0.000026 -0.000042 -0.597230 52 1 0 3.476864 -2.131474 -1.593212 53 1 0 2.203660 -2.542677 -2.767838 54 1 0 -2.807321 -3.350131 -1.173416 55 1 0 -1.658095 -2.052373 -1.543123 56 1 0 -3.476763 2.131628 -1.593436 57 1 0 -2.203371 2.542546 -2.767956 58 1 0 5.395126 -2.258824 1.425970 59 1 0 3.837080 -1.725841 2.109125 60 1 0 2.807306 3.349906 -1.173902 61 1 0 1.658048 2.052048 -1.543182 62 1 0 -0.066638 -2.906004 3.587648 63 1 0 1.298450 -1.771467 3.374151 64 1 0 -5.395132 2.258800 1.425845 65 1 0 -3.837070 1.725893 2.109019 66 1 0 0.066304 2.906194 3.587727 67 1 0 -1.298696 1.771566 3.374150 68 6 0 -7.197503 -1.156170 -1.649914 69 1 0 -7.205080 -0.871760 -2.713444 70 1 0 -7.409625 -2.232625 -1.598943 71 1 0 -8.016025 -0.617123 -1.155971 72 6 0 7.197612 1.156077 -1.649830 73 1 0 7.205396 0.871150 -2.713222 74 1 0 7.409505 2.232598 -1.599346 75 1 0 8.016177 0.617432 -1.155520 76 6 0 0.179548 6.008753 -0.221754 77 1 0 1.270702 5.967424 -0.359680 78 1 0 -0.258434 6.444956 -1.127906 79 1 0 -0.014983 6.685182 0.621731 80 6 0 -0.179673 -6.008684 -0.221713 81 1 0 0.256481 -6.443927 -1.129204 82 1 0 0.017109 -6.685750 0.620752 83 1 0 -1.271156 -5.967759 -0.357073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121270 0.0719883 0.0513119 Leave Link 202 at Fri Jul 1 00:46:49 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1125377758 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906374452 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9219003306 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:46:49 2016, MaxMem= 2147483648 cpu: 1.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1193741558 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:49:04 2016, MaxMem= 2147483648 cpu: 1072.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:49:04 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000004 0.000005 0.000106 Ang= 0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.54D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3630 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3630 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2370.57627018670 Leave Link 401 at Fri Jul 1 00:49:18 2016, MaxMem= 2147483648 cpu: 111.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92601059458 DIIS: error= 2.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92601059458 IErMin= 1 ErrMin= 2.21D-04 ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 4.92D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=2.67D-05 MaxDP=1.93D-03 OVMax= 2.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.67D-05 CP: 1.00D+00 E= -2369.92608770506 Delta-E= -0.000077110482 Rises=F Damp=F DIIS: error= 6.31D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92608770506 IErMin= 2 ErrMin= 6.31D-06 ErrMax= 6.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 4.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.434D-02 0.100D+01 Coeff: -0.434D-02 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.63D-04 DE=-7.71D-05 OVMax= 2.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -2369.92569456292 Delta-E= 0.000393142142 Rises=F Damp=F DIIS: error= 4.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569456292 IErMin= 1 ErrMin= 4.03D-05 ErrMax= 4.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=2.63D-04 DE= 3.93D-04 OVMax= 8.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.00D+00 E= -2369.92569984703 Delta-E= -0.000005284111 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92569984703 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 6.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00 0.829D+00 Coeff: 0.171D+00 0.829D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.11D-06 MaxDP=3.58D-04 DE=-5.28D-06 OVMax= 9.47D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.10D-06 CP: 1.00D+00 1.01D+00 E= -2369.92569614384 Delta-E= 0.000003703194 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92569984703 IErMin= 2 ErrMin= 2.29D-05 ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-06 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.670D+00 0.333D+00 Coeff: -0.317D-02 0.670D+00 0.333D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=2.85D-04 DE= 3.70D-06 OVMax= 6.18D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 1.00D+00 1.02D+00 3.74D-01 E= -2369.92570095083 Delta-E= -0.000004806989 Rises=F Damp=F DIIS: error= 1.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570095083 IErMin= 4 ErrMin= 1.22D-05 ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.772D-02 0.443D+00 0.233D+00 0.331D+00 Coeff: -0.772D-02 0.443D+00 0.233D+00 0.331D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=3.28D-05 DE=-4.81D-06 OVMax= 1.32D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 3.72D-01 6.80D-01 E= -2369.92570108426 Delta-E= -0.000000133433 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570108426 IErMin= 5 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.337D-02 0.136D+00 0.753D-01 0.203D+00 0.590D+00 Coeff: -0.337D-02 0.136D+00 0.753D-01 0.203D+00 0.590D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=8.50D-06 DE=-1.33D-07 OVMax= 2.89D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.82D-08 CP: 1.00D+00 1.02D+00 3.72D-01 7.02D-01 7.38D-01 E= -2369.92570108845 Delta-E= -0.000000004188 Rises=F Damp=F DIIS: error= 2.08D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570108845 IErMin= 6 ErrMin= 2.08D-06 ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 6.87D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.593D-01 0.341D-01 0.119D+00 0.444D+00 0.345D+00 Coeff: -0.173D-02 0.593D-01 0.341D-01 0.119D+00 0.444D+00 0.345D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.03D-08 MaxDP=6.63D-06 DE=-4.19D-09 OVMax= 1.78D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.07D-08 CP: 1.00D+00 1.02D+00 3.74D-01 6.94D-01 7.82D-01 CP: 5.26D-01 E= -2369.92570109174 Delta-E= -0.000000003293 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2369.92570109174 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.690D-03 0.197D-01 0.117D-01 0.488D-01 0.198D+00 0.220D+00 Coeff-Com: 0.503D+00 Coeff: -0.690D-03 0.197D-01 0.117D-01 0.488D-01 0.198D+00 0.220D+00 Coeff: 0.503D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.56D-06 DE=-3.29D-09 OVMax= 4.60D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 9.79D-09 CP: 1.00D+00 1.02D+00 3.73D-01 6.97D-01 7.91D-01 CP: 5.50D-01 7.69D-01 E= -2369.92570109196 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 1.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2369.92570109196 IErMin= 8 ErrMin= 1.23D-07 ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03 0.406D-02 0.262D-02 0.151D-01 0.647D-01 0.923D-01 Coeff-Com: 0.328D+00 0.494D+00 Coeff: -0.193D-03 0.406D-02 0.262D-02 0.151D-01 0.647D-01 0.923D-01 Coeff: 0.328D+00 0.494D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=6.92D-09 MaxDP=1.60D-06 DE=-2.13D-10 OVMax= 2.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.03D-09 CP: 1.00D+00 1.02D+00 3.74D-01 6.99D-01 7.87D-01 CP: 5.65D-01 7.84D-01 4.81D-01 E= -2369.92570109191 Delta-E= 0.000000000041 Rises=F Damp=F DIIS: error= 4.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -2369.92570109196 IErMin= 9 ErrMin= 4.02D-08 ErrMax= 4.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-12 BMatP= 2.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-04 0.490D-03 0.408D-03 0.445D-02 0.193D-01 0.328D-01 Coeff-Com: 0.146D+00 0.319D+00 0.477D+00 Coeff: -0.560D-04 0.490D-03 0.408D-03 0.445D-02 0.193D-01 0.328D-01 Coeff: 0.146D+00 0.319D+00 0.477D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.72D-09 MaxDP=6.94D-07 DE= 4.09D-11 OVMax= 7.63D-07 SCF Done: E(RB97D) = -2369.92570109 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0032 KE= 2.362363600101D+03 PE=-1.602543937322D+04 EE= 6.060228171699D+03 Leave Link 502 at Fri Jul 1 00:52:49 2016, MaxMem= 2147483648 cpu: 1665.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:52:50 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:52:50 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:53:27 2016, MaxMem= 2147483648 cpu: 292.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 1.08360596D-04-1.55024717D-04-4.32440820D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000006012 -0.000008925 -0.000013326 2 15 0.000010647 0.000007892 -0.000007075 3 6 -0.000014872 0.000017520 -0.000003215 4 6 0.000023731 0.000002668 -0.000008384 5 6 -0.000006885 -0.000012440 0.000010924 6 1 -0.000001695 0.000002047 -0.000002063 7 6 -0.000024974 0.000018429 -0.000007155 8 6 0.000021896 0.000004406 -0.000001124 9 1 -0.000002170 -0.000001365 -0.000001235 10 6 -0.000006273 -0.000021238 0.000012042 11 6 -0.000006312 0.000003768 0.000002405 12 1 0.000003065 0.000001615 -0.000001123 13 6 -0.000007318 0.000005748 -0.000002521 14 1 -0.000000924 -0.000000615 0.000001095 15 6 0.000000828 0.000010380 0.000009355 16 6 0.000003370 0.000021869 -0.000002117 17 6 -0.000000175 -0.000015792 -0.000013438 18 1 0.000002042 0.000002077 -0.000000317 19 6 -0.000005504 0.000005798 0.000020932 20 6 0.000008609 0.000015991 -0.000009181 21 1 0.000002019 0.000000278 0.000002962 22 6 -0.000000983 -0.000016738 -0.000006965 23 6 0.000008381 -0.000006611 0.000003296 24 1 -0.000004060 0.000002406 -0.000003073 25 6 -0.000002336 0.000004161 0.000003566 26 1 0.000001778 -0.000001195 0.000000659 27 6 0.000015011 -0.000014681 -0.000004482 28 6 -0.000024425 -0.000003188 -0.000007953 29 6 0.000007160 0.000012509 0.000011141 30 1 0.000001600 -0.000002436 -0.000002286 31 6 0.000025727 -0.000017829 -0.000006729 32 6 -0.000021448 -0.000004868 -0.000001702 33 1 0.000002290 0.000001372 -0.000001069 34 6 0.000006123 0.000019859 0.000011425 35 6 0.000005331 -0.000004442 0.000002827 36 1 -0.000004030 -0.000002055 0.000000285 37 6 0.000006923 -0.000007912 -0.000001310 38 1 0.000001774 0.000000079 0.000002124 39 6 0.000000635 -0.000008974 0.000004982 40 6 -0.000003149 -0.000024795 0.000000605 41 6 -0.000002229 0.000016409 -0.000012872 42 1 -0.000002043 -0.000002215 -0.000000449 43 6 0.000004524 -0.000005713 0.000021668 44 6 -0.000008151 -0.000015815 -0.000008714 45 1 -0.000001832 -0.000000382 0.000002460 46 6 0.000003081 0.000015840 -0.000005690 47 6 -0.000010875 0.000008150 0.000004799 48 1 0.000002674 -0.000001408 -0.000002675 49 6 0.000003899 -0.000003795 0.000001539 50 1 -0.000003882 0.000002452 0.000000432 51 14 0.000000950 0.000002527 0.000012365 52 1 -0.000002777 -0.000004003 0.000000783 53 1 -0.000001045 -0.000001745 0.000000938 54 1 -0.000000462 -0.000002398 0.000000124 55 1 0.000000444 -0.000002352 0.000000978 56 1 0.000001962 0.000004920 0.000001696 57 1 0.000001264 0.000001587 0.000000905 58 1 -0.000000644 -0.000003149 0.000000455 59 1 -0.000002676 -0.000000679 -0.000002211 60 1 0.000001042 0.000001958 0.000000246 61 1 -0.000002057 0.000000985 -0.000000274 62 1 -0.000002674 -0.000001544 -0.000001498 63 1 0.000004647 -0.000000725 0.000000800 64 1 0.000000979 0.000002837 0.000000754 65 1 0.000002923 0.000001263 -0.000002193 66 1 0.000002572 0.000001641 -0.000001305 67 1 -0.000004849 0.000000572 0.000000229 68 6 -0.000002627 -0.000001481 -0.000012477 69 1 0.000000977 0.000003340 0.000004310 70 1 0.000000941 0.000002505 0.000005231 71 1 0.000000251 0.000007134 0.000002387 72 6 0.000002665 0.000001289 -0.000012107 73 1 -0.000000816 -0.000003262 0.000004364 74 1 -0.000001049 -0.000002516 0.000005203 75 1 -0.000000349 -0.000007135 0.000002302 76 6 0.000001942 -0.000001089 -0.000005007 77 1 0.000004209 -0.000001450 0.000001556 78 1 0.000000862 0.000002032 0.000000942 79 1 0.000003088 0.000000826 0.000000019 80 6 -0.000002844 0.000001368 -0.000004127 81 1 -0.000001227 -0.000002038 0.000001171 82 1 -0.000001892 -0.000001461 0.000000081 83 1 -0.000004287 0.000001950 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025727 RMS 0.000007613 Leave Link 716 at Fri Jul 1 00:53:27 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019743 RMS 0.000004332 Search for a local minimum. Step number 36 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .43323D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 2.69D-07 DEPred=-1.06D-07 R=-2.52D+00 Trust test=-2.52D+00 RLast= 4.84D-02 DXMaxT set to 7.26D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00004 0.00036 0.00240 0.00318 0.00443 Eigenvalues --- 0.00447 0.00459 0.00473 0.00480 0.00484 Eigenvalues --- 0.00494 0.00521 0.01055 0.01162 0.01200 Eigenvalues --- 0.01239 0.01265 0.01300 0.01311 0.01322 Eigenvalues --- 0.01341 0.01380 0.01415 0.01436 0.01453 Eigenvalues --- 0.01471 0.01622 0.01733 0.01785 0.01874 Eigenvalues --- 0.01885 0.01914 0.01930 0.02023 0.02029 Eigenvalues --- 0.02034 0.02038 0.02040 0.02043 0.02044 Eigenvalues --- 0.02054 0.02059 0.02065 0.02077 0.02094 Eigenvalues --- 0.02123 0.02348 0.02977 0.03419 0.03673 Eigenvalues --- 0.05535 0.06193 0.06790 0.06837 0.06869 Eigenvalues --- 0.06911 0.06934 0.07007 0.07011 0.07013 Eigenvalues --- 0.07033 0.07040 0.07052 0.07064 0.07071 Eigenvalues --- 0.07092 0.07095 0.07101 0.07118 0.07127 Eigenvalues --- 0.07154 0.07164 0.07169 0.07178 0.07207 Eigenvalues --- 0.07303 0.08340 0.09808 0.12065 0.13699 Eigenvalues --- 0.13933 0.14199 0.14450 0.14673 0.15726 Eigenvalues --- 0.15935 0.15956 0.15975 0.15987 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16005 0.16006 0.16007 0.16009 0.16019 Eigenvalues --- 0.16028 0.16040 0.16044 0.16050 0.16059 Eigenvalues --- 0.16072 0.16121 0.16152 0.16206 0.16259 Eigenvalues --- 0.16483 0.16742 0.20769 0.21188 0.21461 Eigenvalues --- 0.21633 0.22509 0.22846 0.22893 0.23400 Eigenvalues --- 0.23464 0.23477 0.23488 0.23492 0.23519 Eigenvalues --- 0.23597 0.24421 0.24737 0.24910 0.24916 Eigenvalues --- 0.24929 0.24975 0.24997 0.25000 0.25028 Eigenvalues --- 0.25041 0.25229 0.26020 0.26668 0.27397 Eigenvalues --- 0.29100 0.29405 0.29884 0.30052 0.30065 Eigenvalues --- 0.30134 0.30160 0.30238 0.30259 0.30375 Eigenvalues --- 0.30465 0.30505 0.31348 0.32602 0.33041 Eigenvalues --- 0.33100 0.33167 0.33175 0.33184 0.33252 Eigenvalues --- 0.33279 0.33297 0.33320 0.33356 0.33376 Eigenvalues --- 0.33389 0.33400 0.33413 0.33416 0.33418 Eigenvalues --- 0.33424 0.33428 0.33430 0.33432 0.33451 Eigenvalues --- 0.33459 0.33464 0.33489 0.33496 0.33504 Eigenvalues --- 0.33506 0.33519 0.33529 0.33614 0.33716 Eigenvalues --- 0.33809 0.33947 0.34033 0.34282 0.34480 Eigenvalues --- 0.34486 0.34488 0.34525 0.34552 0.34567 Eigenvalues --- 0.34579 0.34640 0.35239 0.36398 0.37259 Eigenvalues --- 0.38071 0.38470 0.39206 0.39857 0.41065 Eigenvalues --- 0.41739 0.42081 0.42187 0.42705 0.43738 Eigenvalues --- 0.43839 0.44213 0.44328 0.44746 0.44757 Eigenvalues --- 0.45010 0.45063 0.45156 0.45199 0.45534 Eigenvalues --- 0.46148 0.48233 0.50772 0.56188 0.61808 Eigenvalues --- 0.73333 0.78251 0.81761 Eigenvalue 1 is 4.23D-05 Eigenvector: D47 D131 D50 D134 D48 1 -0.29404 -0.29274 -0.29023 -0.28868 -0.28833 D132 D49 D133 D51 D135 1 -0.28707 -0.28622 -0.28496 -0.28452 -0.28301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.35739432D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.58D-07 SmlDif= 1.00D-05 RMS Error= 0.1044695308D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.18646 0.08440 -0.40812 -0.63803 0.77528 Iteration 1 RMS(Cart)= 0.00199034 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ITry= 1 IFail=0 DXMaxC= 1.59D-02 DCOld= 1.00D+10 DXMaxT= 7.26D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50511 -0.00000 -0.00001 -0.00000 -0.00002 3.50509 R2 3.54490 -0.00002 -0.00007 -0.00002 -0.00008 3.54482 R3 4.41660 -0.00001 -0.00011 -0.00001 -0.00012 4.41648 R4 3.50509 -0.00000 -0.00001 0.00000 -0.00000 3.50509 R5 3.54490 -0.00001 -0.00006 -0.00001 -0.00008 3.54482 R6 4.41659 -0.00001 -0.00010 -0.00001 -0.00011 4.41648 R7 2.68327 0.00001 0.00009 0.00003 0.00012 2.68340 R8 2.68255 -0.00002 -0.00010 -0.00002 -0.00013 2.68243 R9 2.64854 -0.00001 -0.00010 -0.00001 -0.00011 2.64843 R10 2.86132 -0.00000 -0.00001 -0.00000 -0.00001 2.86132 R11 2.06161 -0.00000 -0.00000 0.00000 0.00000 2.06161 R12 2.63874 0.00001 0.00009 0.00002 0.00011 2.63885 R13 2.64334 -0.00002 -0.00011 -0.00001 -0.00012 2.64323 R14 2.85688 0.00000 0.00001 0.00001 0.00002 2.85689 R15 2.06188 -0.00000 -0.00002 0.00000 -0.00001 2.06187 R16 2.64441 0.00001 0.00009 0.00002 0.00011 2.64452 R17 2.86288 0.00000 0.00002 0.00000 0.00002 2.86290 R18 2.07570 0.00000 -0.00000 0.00001 0.00000 2.07571 R19 2.07297 0.00000 0.00000 0.00001 0.00001 2.07298 R20 2.07664 -0.00000 -0.00001 0.00000 -0.00001 2.07664 R21 2.07312 0.00000 0.00000 0.00000 0.00001 2.07312 R22 2.07349 -0.00000 -0.00001 0.00000 -0.00001 2.07348 R23 2.07791 -0.00000 -0.00001 0.00000 -0.00000 2.07791 R24 2.70641 -0.00001 -0.00002 0.00000 -0.00001 2.70640 R25 2.70447 -0.00000 0.00001 0.00001 0.00002 2.70449 R26 2.63389 0.00001 0.00003 0.00001 0.00004 2.63393 R27 2.85844 -0.00000 -0.00001 -0.00000 -0.00001 2.85843 R28 2.06063 -0.00000 -0.00001 0.00000 -0.00000 2.06063 R29 2.64986 -0.00001 -0.00004 0.00000 -0.00004 2.64982 R30 2.63091 0.00001 0.00002 0.00001 0.00003 2.63094 R31 2.85277 0.00000 0.00001 -0.00000 0.00001 2.85278 R32 2.06033 -0.00000 -0.00001 0.00000 -0.00001 2.06032 R33 2.65627 -0.00001 -0.00003 -0.00001 -0.00004 2.65624 R34 2.86162 -0.00000 -0.00001 -0.00001 -0.00001 2.86161 R35 2.07491 0.00001 0.00002 0.00001 0.00002 2.07493 R36 2.07331 -0.00000 -0.00001 0.00001 -0.00001 2.07331 R37 2.07610 -0.00000 -0.00001 -0.00000 -0.00002 2.07608 R38 2.06593 -0.00000 -0.00001 0.00001 -0.00001 2.06593 R39 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 R40 2.07252 -0.00000 -0.00000 0.00000 0.00000 2.07252 R41 2.68327 0.00001 0.00009 0.00004 0.00013 2.68340 R42 2.68254 -0.00001 -0.00010 -0.00002 -0.00012 2.68242 R43 2.64854 -0.00001 -0.00010 -0.00001 -0.00011 2.64843 R44 2.86132 -0.00000 -0.00000 -0.00000 -0.00000 2.86132 R45 2.06161 -0.00000 -0.00000 0.00000 0.00000 2.06161 R46 2.63874 0.00001 0.00009 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-1.85946 0.00000 0.00010 0.00008 0.00017 -1.85929 D121 0.24511 0.00000 0.00008 0.00006 0.00014 0.24525 D122 2.34744 -0.00000 0.00007 0.00007 0.00014 2.34758 D123 0.02851 -0.00000 0.00005 -0.00002 0.00003 0.02853 D124 -3.11627 -0.00000 0.00003 -0.00007 -0.00004 -3.11631 D125 -3.09452 -0.00000 0.00007 -0.00007 -0.00000 -3.09452 D126 0.04389 -0.00000 0.00005 -0.00012 -0.00007 0.04382 D127 3.09689 0.00000 0.00001 0.00005 0.00006 3.09695 D128 -0.03585 0.00000 -0.00003 0.00005 0.00001 -0.03583 D129 -0.04153 0.00000 0.00003 0.00009 0.00013 -0.04140 D130 3.10892 0.00000 -0.00001 0.00009 0.00008 3.10900 D131 1.73095 -0.00000 -0.00746 -0.00050 -0.00796 1.72299 D132 -2.47006 0.00000 -0.00726 -0.00043 -0.00769 -2.47775 D133 -0.35897 -0.00000 -0.00728 -0.00051 -0.00778 -0.36676 D134 -1.41394 -0.00000 -0.00748 -0.00055 -0.00803 -1.42197 D135 0.66824 0.00000 -0.00728 -0.00048 -0.00775 0.66048 D136 2.77933 -0.00000 -0.00730 -0.00055 -0.00785 2.77148 D137 -0.01134 0.00000 -0.00003 -0.00002 -0.00005 -0.01139 D138 3.11401 0.00000 0.00007 -0.00011 -0.00004 3.11396 D139 3.13904 -0.00000 -0.00007 -0.00002 -0.00009 3.13895 D140 -0.01879 -0.00000 0.00003 -0.00012 -0.00009 -0.01888 D141 0.79774 -0.00000 -0.00018 -0.00005 -0.00023 0.79751 D142 2.90156 0.00000 -0.00015 -0.00007 -0.00022 2.90134 D143 -1.29457 -0.00000 -0.00019 -0.00007 -0.00026 -1.29483 D144 -2.32703 -0.00000 -0.00028 0.00004 -0.00024 -2.32727 D145 -0.22322 0.00000 -0.00025 0.00003 -0.00023 -0.22344 D146 1.86384 -0.00000 -0.00029 0.00003 -0.00026 1.86358 D147 3.05603 0.00000 -0.00012 -0.00010 -0.00021 3.05581 D148 -0.10769 0.00000 -0.00006 -0.00007 -0.00013 -0.10781 D149 -0.04082 -0.00000 -0.00004 -0.00008 -0.00012 -0.04095 D150 3.07864 -0.00000 0.00001 -0.00005 -0.00003 3.07861 D151 -3.04587 -0.00000 0.00007 0.00006 0.00013 -3.04574 D152 0.16008 0.00000 0.00010 0.00007 0.00017 0.16025 D153 0.04613 0.00000 -0.00001 0.00004 0.00003 0.04616 D154 -3.03111 0.00000 0.00002 0.00005 0.00007 -3.03104 D155 3.14137 0.00000 0.00004 0.00003 0.00006 3.14144 D156 0.00064 0.00000 0.00006 0.00006 0.00012 0.00075 D157 0.02102 0.00000 -0.00002 -0.00000 -0.00002 0.02100 D158 -3.11971 0.00000 0.00000 0.00003 0.00003 -3.11968 D159 1.16722 0.00000 0.00035 0.00012 0.00047 1.16769 D160 -3.01656 -0.00000 0.00031 0.00012 0.00042 -3.01614 D161 -0.90695 0.00000 0.00035 0.00013 0.00048 -0.90647 D162 -1.99617 0.00000 0.00041 0.00015 0.00055 -1.99562 D163 0.10323 0.00000 0.00036 0.00015 0.00051 0.10374 D164 2.21284 0.00000 0.00041 0.00016 0.00057 2.21341 D165 0.03377 -0.00000 -0.00002 0.00001 -0.00001 0.03376 D166 -3.09332 -0.00000 -0.00004 -0.00005 -0.00009 -3.09342 D167 -3.10696 0.00000 0.00000 0.00004 0.00004 -3.10692 D168 0.04913 -0.00000 -0.00002 -0.00002 -0.00004 0.04909 D169 3.11610 -0.00000 -0.00003 -0.00002 -0.00005 3.11605 D170 -0.02796 -0.00000 -0.00004 -0.00005 -0.00009 -0.02805 D171 -0.04013 -0.00000 -0.00001 0.00004 0.00003 -0.04010 D172 3.09899 -0.00000 -0.00002 0.00001 -0.00000 3.09899 D173 -2.91263 0.00000 -0.00030 -0.00031 -0.00060 -2.91324 D174 -0.79730 0.00000 -0.00030 -0.00032 -0.00062 -0.79792 D175 1.27722 0.00000 -0.00031 -0.00032 -0.00063 1.27659 D176 0.24399 -0.00000 -0.00032 -0.00037 -0.00069 0.24330 D177 2.35933 -0.00000 -0.00032 -0.00038 -0.00071 2.35862 D178 -1.84934 -0.00000 -0.00033 -0.00038 -0.00072 -1.85006 D179 -0.01195 0.00000 0.00005 0.00002 0.00008 -0.01187 D180 3.07001 -0.00000 0.00003 0.00001 0.00004 3.07005 D181 3.12719 0.00000 0.00005 -0.00001 0.00004 3.12723 D182 -0.07403 -0.00000 0.00002 -0.00002 0.00000 -0.07403 D183 -0.71082 -0.00000 0.00001 -0.00011 -0.00010 -0.71092 D184 1.36642 -0.00000 -0.00001 -0.00011 -0.00012 1.36630 D185 -2.83150 -0.00000 -0.00001 -0.00011 -0.00012 -2.83161 D186 2.49378 0.00000 0.00004 -0.00010 -0.00006 2.49372 D187 -1.71217 0.00000 0.00002 -0.00010 -0.00008 -1.71225 D188 0.37310 0.00000 0.00002 -0.00010 -0.00008 0.37302 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.015940 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-7.162274D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:53:29 2016, MaxMem= 2147483648 cpu: 14.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.97D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732114 0.202843 0.958658 2 15 0 1.732115 -0.202859 0.958646 3 6 0 -3.333475 -0.179893 0.104552 4 6 0 -4.455617 0.662352 0.323178 5 6 0 -5.688962 0.326793 -0.251651 6 1 0 -6.540914 0.986544 -0.081074 7 6 0 -5.865662 -0.830123 -1.013430 8 6 0 -4.766763 -1.682330 -1.163839 9 1 0 -4.888122 -2.614012 -1.718572 10 6 0 -3.512179 -1.388696 -0.617792 11 6 0 -4.385093 1.912206 1.174956 12 1 0 -3.859017 2.729970 0.664051 13 6 0 -2.399409 -2.398725 -0.809505 14 1 0 -1.853946 -2.597792 0.121279 15 6 0 -1.307052 1.980363 0.536152 16 6 0 -0.612276 2.712797 1.551986 17 6 0 -0.165830 4.006287 1.286864 18 1 0 0.361023 4.547914 2.073072 19 6 0 -0.372776 4.629800 0.048059 20 6 0 -1.085224 3.929949 -0.921962 21 1 0 -1.278781 4.404951 -1.884045 22 6 0 -1.567254 2.625995 -0.714314 23 6 0 -0.364334 2.140555 2.930051 24 1 0 0.328603 1.289765 2.889874 25 6 0 -2.407100 2.025736 -1.822213 26 1 0 -2.228056 0.956780 -1.965230 27 6 0 3.333462 0.179901 0.104531 28 6 0 4.455619 -0.662327 0.323158 29 6 0 5.688967 -0.326733 -0.251643 30 1 0 6.540932 -0.986465 -0.081053 31 6 0 5.865653 0.830196 -1.013409 32 6 0 4.766735 1.682373 -1.163836 33 1 0 4.888081 2.614058 -1.718566 34 6 0 3.512147 1.388706 -0.617812 35 6 0 4.385110 -1.912193 1.174918 36 1 0 3.859045 -2.729955 0.663998 37 6 0 2.399355 2.398707 -0.809550 38 1 0 1.853920 2.597826 0.121241 39 6 0 1.307061 -1.980379 0.536130 40 6 0 0.612286 -2.712831 1.551963 41 6 0 0.165829 -4.006306 1.286824 42 1 0 -0.361038 -4.547931 2.073025 43 6 0 0.372775 -4.629807 0.048006 44 6 0 1.085215 -3.929948 -0.922006 45 1 0 1.278741 -4.404932 -1.884104 46 6 0 1.567252 -2.625993 -0.714344 47 6 0 0.364353 -2.140597 2.930033 48 1 0 -0.328579 -1.289802 2.889870 49 6 0 2.407085 -2.025716 -1.822241 50 1 0 2.227999 -0.956768 -1.965271 51 14 0 -0.000009 -0.000053 -0.597201 52 1 0 3.476706 -2.131974 -1.592899 53 1 0 2.203491 -2.543337 -2.767457 54 1 0 -2.807216 -3.349786 -1.174342 55 1 0 -1.657918 -2.051995 -1.543703 56 1 0 -3.476720 2.132041 -1.592885 57 1 0 -2.203476 2.543337 -2.767433 58 1 0 5.395270 -2.258504 1.425905 59 1 0 3.837224 -1.725523 2.109035 60 1 0 2.807139 3.349750 -1.174460 61 1 0 1.657844 2.051920 -1.543700 62 1 0 -0.066182 -2.905489 3.588296 63 1 0 1.298485 -1.770539 3.374338 64 1 0 -5.395250 2.258525 1.425947 65 1 0 -3.837211 1.725514 2.109070 66 1 0 0.066204 2.905445 3.588317 67 1 0 -1.298460 1.770489 3.374362 68 6 0 -7.197312 -1.155468 -1.650929 69 1 0 -7.207679 -0.863249 -2.712308 70 1 0 -7.405944 -2.232905 -1.607310 71 1 0 -8.016756 -0.622625 -1.151749 72 6 0 7.197305 1.155565 -1.650889 73 1 0 7.207838 0.862960 -2.712162 74 1 0 7.405726 2.233056 -1.607637 75 1 0 8.016800 0.623054 -1.151438 76 6 0 0.180456 6.008448 -0.220704 77 1 0 1.271744 5.967127 -0.357548 78 1 0 -0.256666 6.444464 -1.127358 79 1 0 -0.014899 6.685055 0.622453 80 6 0 -0.180365 -6.008508 -0.220684 81 1 0 0.255230 -6.443693 -1.128468 82 1 0 0.016941 -6.685634 0.621615 83 1 0 -1.271932 -5.967598 -0.355352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121297 0.0719889 0.0513160 Leave Link 202 at Fri Jul 1 00:53:29 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1804907453 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906451437 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9898456017 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:53:30 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1192263214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 00:55:45 2016, MaxMem= 2147483648 cpu: 1073.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 00:55:45 2016, MaxMem= 2147483648 cpu: 2.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000004 0.000027 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 00:55:48 2016, MaxMem= 2147483648 cpu: 25.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92567562346 DIIS: error= 1.29D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92567562346 IErMin= 1 ErrMin= 1.29D-04 ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-05 BMatP= 1.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=4.38D-06 MaxDP=5.55D-04 OVMax= 1.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.38D-06 CP: 1.00D+00 E= -2369.92570100835 Delta-E= -0.000025384892 Rises=F Damp=F DIIS: error= 3.72D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92570100835 IErMin= 2 ErrMin= 3.72D-06 ErrMax= 3.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.101D+01 Coeff: -0.542D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.45D-07 MaxDP=2.70D-05 DE=-2.54D-05 OVMax= 6.60D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.45D-07 CP: 1.00D+00 9.98D-01 E= -2369.92570098419 Delta-E= 0.000000024166 Rises=F Damp=F DIIS: error= 5.56D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92570100835 IErMin= 2 ErrMin= 3.72D-06 ErrMax= 5.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.392D-02 0.619D+00 0.385D+00 Coeff: -0.392D-02 0.619D+00 0.385D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=3.25D-05 DE= 2.42D-08 OVMax= 7.18D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 9.99D-01 3.37D-01 E= -2369.92570101362 Delta-E= -0.000000029432 Rises=F Damp=F DIIS: error= 2.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570101362 IErMin= 4 ErrMin= 2.97D-06 ErrMax= 2.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.233D+00 0.307D+00 0.461D+00 Coeff: -0.163D-02 0.233D+00 0.307D+00 0.461D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=9.48D-08 MaxDP=1.58D-05 DE=-2.94D-08 OVMax= 2.76D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 9.99D-01 4.99D-01 4.25D-01 E= -2369.92570102292 Delta-E= -0.000000009300 Rises=F Damp=F DIIS: error= 7.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570102292 IErMin= 5 ErrMin= 7.96D-07 ErrMax= 7.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-10 BMatP= 8.40D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-03 0.626D-01 0.148D+00 0.307D+00 0.484D+00 Coeff: -0.483D-03 0.626D-01 0.148D+00 0.307D+00 0.484D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.96D-08 MaxDP=3.28D-06 DE=-9.30D-09 OVMax= 9.36D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 9.99D-01 4.85D-01 5.26D-01 5.43D-01 E= -2369.92570102384 Delta-E= -0.000000000926 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570102384 IErMin= 6 ErrMin= 2.75D-07 ErrMax= 2.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-10 BMatP= 8.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.688D-04 0.507D-02 0.538D-01 0.141D+00 0.339D+00 0.462D+00 Coeff: -0.688D-04 0.507D-02 0.538D-01 0.141D+00 0.339D+00 0.462D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=8.70D-07 DE=-9.26D-10 OVMax= 4.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 6.59D-09 CP: 1.00D+00 9.99D-01 4.89D-01 5.27D-01 6.21D-01 CP: 4.04D-01 E= -2369.92570102384 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2369.92570102384 IErMin= 7 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 1.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.187D-04-0.547D-03 0.308D-01 0.864D-01 0.226D+00 0.353D+00 Coeff-Com: 0.304D+00 Coeff: -0.187D-04-0.547D-03 0.308D-01 0.864D-01 0.226D+00 0.353D+00 Coeff: 0.304D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.80D-09 MaxDP=4.06D-07 DE= 6.37D-12 OVMax= 1.45D-06 SCF Done: E(RB97D) = -2369.92570102 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0032 KE= 2.362363882429D+03 PE=-1.602557570540D+04 EE= 6.060296276344D+03 Leave Link 502 at Fri Jul 1 00:58:12 2016, MaxMem= 2147483648 cpu: 1140.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 00:58:14 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 00:58:14 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 00:58:50 2016, MaxMem= 2147483648 cpu: 293.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 8.57428730D-05-1.49120220D-04-4.32125878D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000837 0.000000386 0.000000744 2 15 0.000001340 0.000000013 0.000000623 3 6 0.000000062 0.000000593 -0.000001078 4 6 -0.000002895 -0.000001244 -0.000007201 5 6 -0.000001510 -0.000000172 -0.000001531 6 1 -0.000000762 0.000007611 0.000001436 7 6 0.000002277 0.000007836 0.000014577 8 6 0.000000323 0.000001727 -0.000002325 9 1 -0.000002543 0.000003738 0.000003271 10 6 0.000000620 -0.000001675 -0.000003591 11 6 -0.000001033 0.000002056 0.000004484 12 1 0.000000377 0.000002623 -0.000000674 13 6 -0.000002050 0.000002860 -0.000000291 14 1 -0.000000959 0.000000196 -0.000000381 15 6 0.000001745 0.000001146 0.000004055 16 6 0.000002120 0.000002141 -0.000003125 17 6 0.000002077 -0.000001816 -0.000001726 18 1 0.000001945 0.000001190 0.000000093 19 6 0.000001534 0.000001509 0.000002929 20 6 0.000002708 0.000003623 -0.000000752 21 1 0.000001507 0.000000714 0.000000713 22 6 0.000000925 -0.000001766 -0.000000315 23 6 0.000000471 0.000001425 0.000001268 24 1 0.000000652 -0.000000592 0.000000078 25 6 0.000001284 0.000002926 -0.000001868 26 1 -0.000000084 0.000000737 0.000000362 27 6 -0.000001156 0.000000417 -0.000001840 28 6 0.000003128 0.000000017 -0.000006385 29 6 0.000001512 0.000000273 -0.000001776 30 1 0.000000705 -0.000007618 0.000001318 31 6 -0.000002366 -0.000007701 0.000014204 32 6 -0.000000328 -0.000001712 -0.000002488 33 1 0.000002481 -0.000003706 0.000003307 34 6 -0.000000414 0.000001485 -0.000003367 35 6 0.000001138 -0.000001944 0.000004470 36 1 -0.000000205 -0.000002528 -0.000000584 37 6 0.000002317 -0.000002546 0.000000260 38 1 0.000000611 0.000000145 -0.000000686 39 6 -0.000002101 -0.000000419 0.000003970 40 6 -0.000001345 -0.000003282 -0.000003411 41 6 -0.000002881 0.000001832 -0.000001570 42 1 -0.000001935 -0.000001148 0.000000001 43 6 -0.000002069 -0.000001190 0.000003907 44 6 -0.000001260 -0.000003616 -0.000001624 45 1 -0.000001612 -0.000000777 0.000000702 46 6 -0.000000677 0.000001547 0.000000419 47 6 -0.000000485 -0.000001244 0.000001197 48 1 -0.000000542 0.000000592 -0.000000269 49 6 -0.000002013 -0.000002926 -0.000002501 50 1 -0.000000276 -0.000000732 0.000000228 51 14 0.000000665 -0.000001155 0.000001259 52 1 0.000000456 -0.000001486 0.000000010 53 1 -0.000000600 -0.000001760 0.000000956 54 1 -0.000001759 -0.000000504 0.000000260 55 1 -0.000000676 0.000000734 0.000000530 56 1 -0.000000629 0.000001779 0.000000187 57 1 0.000000722 0.000001654 0.000000885 58 1 0.000000370 -0.000002933 -0.000000030 59 1 -0.000000831 -0.000001342 -0.000000889 60 1 0.000001794 0.000000335 0.000000335 61 1 0.000000478 -0.000000597 0.000000528 62 1 -0.000001216 -0.000000859 -0.000000310 63 1 -0.000000241 -0.000000334 -0.000000392 64 1 -0.000000398 0.000002920 -0.000000099 65 1 0.000000814 0.000001312 -0.000000797 66 1 0.000001235 0.000000873 -0.000000308 67 1 0.000000204 0.000000372 -0.000000546 68 6 0.000003027 0.000002227 0.000005217 69 1 0.000000093 0.000005438 -0.000007916 70 1 -0.000005571 0.000000266 -0.000004042 71 1 -0.000006981 -0.000000370 -0.000002101 72 6 -0.000003086 -0.000002194 0.000005206 73 1 0.000000064 -0.000005415 -0.000007819 74 1 0.000005560 -0.000000372 -0.000003922 75 1 0.000006903 0.000000358 -0.000002012 76 6 0.000001623 -0.000001373 -0.000001668 77 1 0.000003383 0.000000657 0.000000983 78 1 0.000002266 0.000001640 0.000000483 79 1 0.000003328 0.000001274 -0.000000340 80 6 -0.000002066 0.000001554 -0.000001013 81 1 -0.000002643 -0.000001535 0.000000581 82 1 -0.000002485 -0.000001622 -0.000000237 83 1 -0.000003321 -0.000000543 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014577 RMS 0.000002724 Leave Link 716 at Fri Jul 1 00:58:51 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007138 RMS 0.000001500 Search for a local minimum. Step number 37 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14997D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 6.81D-08 DEPred=-7.16D-10 R=-9.50D+01 Trust test=-9.50D+01 RLast= 2.76D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 -1 ITU= 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00042 0.00231 0.00361 0.00390 Eigenvalues --- 0.00446 0.00458 0.00471 0.00476 0.00481 Eigenvalues --- 0.00484 0.00519 0.01069 0.01160 0.01214 Eigenvalues --- 0.01250 0.01266 0.01302 0.01315 0.01327 Eigenvalues --- 0.01358 0.01418 0.01435 0.01453 0.01465 Eigenvalues --- 0.01504 0.01674 0.01733 0.01824 0.01869 Eigenvalues --- 0.01900 0.01926 0.01985 0.02026 0.02032 Eigenvalues --- 0.02037 0.02040 0.02040 0.02045 0.02055 Eigenvalues --- 0.02058 0.02063 0.02077 0.02084 0.02111 Eigenvalues --- 0.02183 0.02355 0.02975 0.03456 0.03674 Eigenvalues --- 0.05536 0.06104 0.06655 0.06813 0.06877 Eigenvalues --- 0.06882 0.06936 0.07007 0.07011 0.07012 Eigenvalues --- 0.07033 0.07040 0.07043 0.07068 0.07076 Eigenvalues --- 0.07090 0.07094 0.07102 0.07115 0.07121 Eigenvalues --- 0.07150 0.07156 0.07169 0.07174 0.07207 Eigenvalues --- 0.07293 0.08249 0.09804 0.11580 0.13550 Eigenvalues --- 0.13887 0.14042 0.14516 0.14652 0.15704 Eigenvalues --- 0.15915 0.15947 0.15956 0.15979 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16008 0.16009 0.16018 Eigenvalues --- 0.16030 0.16037 0.16046 0.16055 0.16063 Eigenvalues --- 0.16111 0.16129 0.16160 0.16257 0.16385 Eigenvalues --- 0.16451 0.16731 0.20609 0.20761 0.21371 Eigenvalues --- 0.21612 0.22680 0.22822 0.22905 0.23399 Eigenvalues --- 0.23466 0.23472 0.23484 0.23490 0.23510 Eigenvalues --- 0.23570 0.24350 0.24736 0.24859 0.24910 Eigenvalues --- 0.24924 0.24940 0.24991 0.24999 0.25000 Eigenvalues --- 0.25036 0.25224 0.26022 0.26691 0.27377 Eigenvalues --- 0.28952 0.29336 0.29872 0.30052 0.30075 Eigenvalues --- 0.30157 0.30180 0.30238 0.30272 0.30396 Eigenvalues --- 0.30505 0.30516 0.31366 0.32913 0.33058 Eigenvalues --- 0.33134 0.33161 0.33182 0.33186 0.33229 Eigenvalues --- 0.33277 0.33281 0.33320 0.33355 0.33376 Eigenvalues --- 0.33387 0.33390 0.33407 0.33414 0.33416 Eigenvalues --- 0.33424 0.33429 0.33432 0.33444 0.33452 Eigenvalues --- 0.33464 0.33480 0.33489 0.33495 0.33498 Eigenvalues --- 0.33506 0.33515 0.33547 0.33614 0.33721 Eigenvalues --- 0.33771 0.33957 0.33983 0.34281 0.34480 Eigenvalues --- 0.34483 0.34488 0.34526 0.34538 0.34552 Eigenvalues --- 0.34578 0.34580 0.35262 0.35991 0.36933 Eigenvalues --- 0.38064 0.38247 0.39150 0.39686 0.40079 Eigenvalues --- 0.41041 0.42076 0.42159 0.42659 0.43584 Eigenvalues --- 0.43739 0.44200 0.44232 0.44458 0.44752 Eigenvalues --- 0.44973 0.45060 0.45158 0.45203 0.45464 Eigenvalues --- 0.46132 0.46847 0.50418 0.56395 0.61689 Eigenvalues --- 0.71636 0.77482 0.81253 Eigenvalue 1 is 3.48D-05 Eigenvector: D47 D131 D48 D132 D50 1 -0.29590 -0.29490 -0.29175 -0.29075 -0.28947 D134 D49 D133 D51 D135 1 -0.28815 -0.28763 -0.28667 -0.28532 -0.28401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.53004937D-09. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 3.08D-07 SmlDif= 1.00D-05 RMS Error= 0.7744850089D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.71463 0.35934 0.08907 -0.39417 0.23113 Iteration 1 RMS(Cart)= 0.00044888 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.22D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50509 -0.00000 0.00000 -0.00001 -0.00000 3.50509 R2 3.54482 -0.00000 0.00001 -0.00002 -0.00001 3.54481 R3 4.41648 -0.00000 0.00001 -0.00002 -0.00001 4.41647 R4 3.50509 -0.00000 0.00000 -0.00001 -0.00000 3.50508 R5 3.54482 -0.00000 0.00001 -0.00002 -0.00001 3.54481 R6 4.41648 -0.00000 0.00001 -0.00002 -0.00001 4.41647 R7 2.68340 -0.00000 -0.00002 0.00001 -0.00002 2.68338 R8 2.68243 -0.00000 0.00002 -0.00001 0.00001 2.68243 R9 2.64843 0.00000 0.00001 -0.00000 0.00001 2.64844 R10 2.86132 0.00000 0.00001 -0.00000 0.00000 2.86132 R11 2.06161 -0.00000 -0.00000 -0.00000 -0.00000 2.06161 R12 2.63885 -0.00000 -0.00002 0.00001 -0.00001 2.63884 R13 2.64323 -0.00000 0.00001 -0.00001 0.00001 2.64323 R14 2.85689 -0.00000 0.00000 -0.00000 -0.00000 2.85689 R15 2.06187 0.00000 -0.00000 0.00000 0.00000 2.06187 R16 2.64452 -0.00000 -0.00002 0.00001 -0.00001 2.64451 R17 2.86290 0.00000 -0.00000 -0.00000 -0.00000 2.86290 R18 2.07571 -0.00000 -0.00000 0.00000 0.00000 2.07571 R19 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 R20 2.07664 -0.00000 -0.00000 -0.00000 -0.00000 2.07663 R21 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 R22 2.07348 -0.00000 -0.00000 0.00000 -0.00000 2.07348 R23 2.07791 -0.00000 -0.00000 0.00000 -0.00000 2.07790 R24 2.70640 -0.00000 -0.00001 0.00000 -0.00000 2.70639 R25 2.70449 -0.00000 -0.00001 0.00001 0.00000 2.70449 R26 2.63393 0.00000 -0.00001 0.00001 0.00000 2.63393 R27 2.85843 0.00000 0.00001 -0.00001 -0.00000 2.85842 R28 2.06063 -0.00000 -0.00000 0.00000 -0.00000 2.06063 R29 2.64982 -0.00000 0.00000 -0.00001 -0.00000 2.64981 R30 2.63094 0.00000 -0.00001 0.00001 0.00000 2.63094 R31 2.85278 0.00000 0.00000 -0.00000 0.00000 2.85278 R32 2.06032 -0.00000 -0.00000 0.00000 -0.00000 2.06032 R33 2.65624 -0.00000 0.00001 -0.00001 -0.00000 2.65623 R34 2.86161 0.00000 0.00001 -0.00001 0.00000 2.86161 R35 2.07493 -0.00000 -0.00001 0.00001 0.00000 2.07493 R36 2.07331 -0.00000 -0.00000 0.00000 -0.00000 2.07331 R37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 R38 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R39 2.07696 -0.00000 -0.00000 0.00000 -0.00000 2.07696 R40 2.07252 -0.00000 -0.00000 0.00000 -0.00000 2.07252 R41 2.68340 -0.00000 -0.00002 0.00001 -0.00002 2.68338 R42 2.68242 -0.00000 0.00002 -0.00001 0.00001 2.68243 R43 2.64843 0.00000 0.00001 -0.00000 0.00001 2.64844 R44 2.86132 0.00000 0.00000 -0.00000 0.00000 2.86132 R45 2.06161 -0.00000 -0.00000 -0.00000 -0.00000 2.06161 R46 2.63885 -0.00000 -0.00002 0.00001 -0.00001 2.63884 R47 2.64322 -0.00000 0.00001 -0.00001 0.00001 2.64323 R48 2.85689 -0.00000 0.00000 -0.00000 -0.00000 2.85689 R49 2.06187 0.00000 -0.00000 0.00000 0.00000 2.06187 R50 2.64452 -0.00000 -0.00002 0.00001 -0.00001 2.64451 R51 2.86290 -0.00000 -0.00000 0.00000 -0.00000 2.86290 R52 2.07571 -0.00000 -0.00000 0.00000 0.00000 2.07571 R53 2.07298 -0.00000 -0.00000 0.00000 -0.00000 2.07298 R54 2.07664 -0.00000 -0.00000 -0.00000 -0.00000 2.07663 R55 2.07312 -0.00000 -0.00000 -0.00000 -0.00000 2.07312 R56 2.07348 -0.00000 -0.00000 0.00000 -0.00000 2.07348 R57 2.07790 -0.00000 -0.00000 0.00000 -0.00000 2.07790 R58 2.70641 -0.00000 -0.00001 0.00000 -0.00000 2.70641 R59 2.70449 0.00000 -0.00001 0.00001 -0.00000 2.70449 R60 2.63392 0.00000 -0.00001 0.00001 0.00000 2.63392 R61 2.85843 0.00000 0.00001 -0.00001 -0.00000 2.85842 R62 2.06063 -0.00000 -0.00000 0.00000 -0.00000 2.06063 R63 2.64983 -0.00000 0.00000 -0.00001 -0.00000 2.64983 R64 2.63093 0.00000 -0.00001 0.00001 0.00000 2.63093 R65 2.85278 0.00000 0.00000 -0.00000 0.00000 2.85278 R66 2.06032 -0.00000 -0.00000 0.00000 -0.00000 2.06032 R67 2.65625 -0.00000 0.00000 -0.00001 -0.00000 2.65624 R68 2.86160 0.00000 0.00001 -0.00001 0.00000 2.86160 R69 2.07493 -0.00000 -0.00001 0.00001 0.00000 2.07493 R70 2.07331 -0.00000 -0.00000 0.00000 -0.00000 2.07331 R71 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 R72 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R73 2.07696 -0.00000 -0.00000 0.00000 0.00000 2.07696 R74 2.07252 -0.00000 -0.00000 0.00000 -0.00000 2.07252 R75 2.08044 0.00001 -0.00001 0.00001 0.00001 2.08045 R76 2.07552 -0.00000 0.00000 0.00000 0.00001 2.07553 R77 2.07405 -0.00000 -0.00001 -0.00001 -0.00002 2.07403 R78 2.08044 0.00001 -0.00001 0.00001 0.00001 2.08045 R79 2.07552 -0.00000 0.00000 0.00000 0.00001 2.07552 R80 2.07405 -0.00000 -0.00001 -0.00000 -0.00002 2.07403 R81 2.07985 -0.00000 -0.00000 -0.00000 -0.00000 2.07985 R82 2.07285 -0.00000 -0.00000 -0.00000 -0.00000 2.07285 R83 2.07601 -0.00000 -0.00001 0.00001 0.00000 2.07602 R84 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-0.00001 0.02099 D158 -3.11968 -0.00000 -0.00001 -0.00001 -0.00002 -3.11970 D159 1.16769 0.00000 -0.00010 0.00012 0.00002 1.16771 D160 -3.01614 -0.00000 -0.00010 0.00011 0.00001 -3.01612 D161 -0.90647 -0.00000 -0.00011 0.00013 0.00002 -0.90645 D162 -1.99562 0.00000 -0.00012 0.00015 0.00003 -1.99559 D163 0.10374 0.00000 -0.00012 0.00014 0.00002 0.10376 D164 2.21341 0.00000 -0.00013 0.00016 0.00003 2.21344 D165 0.03376 -0.00000 0.00002 -0.00005 -0.00003 0.03373 D166 -3.09342 0.00000 0.00002 -0.00004 -0.00002 -3.09343 D167 -3.10692 -0.00000 0.00000 -0.00004 -0.00004 -3.10695 D168 0.04909 -0.00000 0.00000 -0.00003 -0.00003 0.04907 D169 3.11605 0.00000 -0.00001 0.00005 0.00003 3.11608 D170 -0.02805 0.00000 0.00001 0.00002 0.00003 -0.02802 D171 -0.04010 -0.00000 -0.00001 0.00004 0.00002 -0.04007 D172 3.09899 -0.00000 0.00001 0.00001 0.00002 3.09901 D173 -2.91324 0.00000 0.00014 -0.00053 -0.00038 -2.91362 D174 -0.79792 -0.00000 0.00015 -0.00054 -0.00040 -0.79832 D175 1.27659 0.00000 0.00015 -0.00055 -0.00040 1.27618 D176 0.24330 0.00000 0.00014 -0.00052 -0.00037 0.24293 D177 2.35862 0.00000 0.00015 -0.00053 -0.00039 2.35823 D178 -1.85006 0.00000 0.00015 -0.00054 -0.00039 -1.85045 D179 -0.01187 -0.00000 -0.00003 0.00004 0.00001 -0.01186 D180 3.07005 -0.00000 -0.00003 0.00006 0.00003 3.07008 D181 3.12723 0.00000 -0.00000 0.00001 0.00000 3.12724 D182 -0.07403 0.00000 -0.00001 0.00003 0.00002 -0.07401 D183 -0.71092 0.00000 0.00006 0.00000 0.00006 -0.71086 D184 1.36630 0.00000 0.00006 -0.00000 0.00006 1.36636 D185 -2.83161 0.00000 0.00006 -0.00001 0.00006 -2.83156 D186 2.49372 0.00000 0.00006 -0.00002 0.00004 2.49376 D187 -1.71225 0.00000 0.00007 -0.00003 0.00004 -1.71220 D188 0.37302 0.00000 0.00007 -0.00003 0.00004 0.37306 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003222 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.257441D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 00:58:53 2016, MaxMem= 2147483648 cpu: 18.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.51D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732105 0.202828 0.958640 2 15 0 1.732119 -0.202836 0.958628 3 6 0 -3.333450 -0.179962 0.104536 4 6 0 -4.455608 0.662255 0.323133 5 6 0 -5.688957 0.326615 -0.251653 6 1 0 -6.540943 0.986322 -0.081087 7 6 0 -5.865635 -0.830349 -1.013356 8 6 0 -4.766702 -1.682520 -1.163754 9 1 0 -4.888028 -2.614246 -1.718422 10 6 0 -3.512119 -1.388800 -0.617766 11 6 0 -4.385125 1.912114 1.174907 12 1 0 -3.859153 2.729921 0.663958 13 6 0 -2.399309 -2.398791 -0.809449 14 1 0 -1.853828 -2.597795 0.121336 15 6 0 -1.307144 1.980366 0.536127 16 6 0 -0.612398 2.712840 1.551951 17 6 0 -0.166057 4.006369 1.286833 18 1 0 0.360778 4.548020 2.073037 19 6 0 -0.373077 4.629878 0.048042 20 6 0 -1.085470 3.929972 -0.921982 21 1 0 -1.279057 4.404964 -1.884064 22 6 0 -1.567388 2.625978 -0.714340 23 6 0 -0.364354 2.140601 2.929999 24 1 0 0.328678 1.289890 2.889782 25 6 0 -2.407148 2.025636 -1.822261 26 1 0 -2.228006 0.956696 -1.965266 27 6 0 3.333456 0.179956 0.104514 28 6 0 4.455621 -0.662254 0.323113 29 6 0 5.688975 -0.326591 -0.251644 30 1 0 6.540966 -0.986291 -0.081072 31 6 0 5.865653 0.830390 -1.013323 32 6 0 4.766714 1.682550 -1.163727 33 1 0 4.888042 2.614286 -1.718378 34 6 0 3.512123 1.388805 -0.617768 35 6 0 4.385136 -1.912129 1.174865 36 1 0 3.859165 -2.729926 0.663903 37 6 0 2.399304 2.398785 -0.809457 38 1 0 1.853840 2.597811 0.121335 39 6 0 1.307140 -1.980371 0.536114 40 6 0 0.612363 -2.712836 1.551933 41 6 0 0.166000 -4.006348 1.286810 42 1 0 -0.360869 -4.547979 2.073006 43 6 0 0.373037 -4.629869 0.048020 44 6 0 1.085441 -3.929976 -0.921995 45 1 0 1.279007 -4.404964 -1.884082 46 6 0 1.567382 -2.625983 -0.714349 47 6 0 0.364307 -2.140581 2.929972 48 1 0 -0.328701 -1.289852 2.889740 49 6 0 2.407155 -2.025655 -1.822265 50 1 0 2.228022 -0.956716 -1.965281 51 14 0 -0.000002 -0.000034 -0.597214 52 1 0 3.476787 -2.131870 -1.592954 53 1 0 2.203558 -2.543276 -2.767479 54 1 0 -2.807081 -3.349882 -1.174245 55 1 0 -1.657843 -2.052055 -1.543668 56 1 0 -3.476783 2.131847 -1.592965 57 1 0 -2.203540 2.543250 -2.767477 58 1 0 5.395303 -2.258370 1.425921 59 1 0 3.837172 -1.725506 2.108944 60 1 0 2.807065 3.349867 -1.174288 61 1 0 1.657825 2.052022 -1.543649 62 1 0 -0.066196 -2.905491 3.588235 63 1 0 1.298379 -1.770424 3.374320 64 1 0 -5.395292 2.258351 1.425966 65 1 0 -3.837163 1.725476 2.108983 66 1 0 0.066119 2.905526 3.588265 67 1 0 -1.298422 1.770420 3.374334 68 6 0 -7.197246 -1.155768 -1.650895 69 1 0 -7.206958 -0.865309 -2.712769 70 1 0 -7.406660 -2.232988 -1.605623 71 1 0 -8.016501 -0.621531 -1.152915 72 6 0 7.197273 1.155824 -1.650837 73 1 0 7.207150 0.864986 -2.712606 74 1 0 7.406488 2.233097 -1.605922 75 1 0 8.016572 0.621906 -1.152586 76 6 0 0.180029 6.008581 -0.220709 77 1 0 1.271382 5.967437 -0.357074 78 1 0 -0.256791 6.444375 -1.127612 79 1 0 -0.015807 6.685287 0.622260 80 6 0 -0.179983 -6.008625 -0.220644 81 1 0 0.255389 -6.443642 -1.128614 82 1 0 0.017706 -6.685812 0.621516 83 1 0 -1.271599 -5.967876 -0.354944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121275 0.0719894 0.0513154 Leave Link 202 at Fri Jul 1 00:58:53 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1722543720 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906444247 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9816099473 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 00:58:54 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1192720540 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 01:01:08 2016, MaxMem= 2147483648 cpu: 1066.5 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 01:01:08 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000001 -0.000019 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 01:01:11 2016, MaxMem= 2147483648 cpu: 25.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92569971494 DIIS: error= 2.97D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92569971494 IErMin= 1 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-07 BMatP= 8.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=1.26D-04 OVMax= 3.06D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 E= -2369.92570109723 Delta-E= -0.000001382288 Rises=F Damp=F DIIS: error= 8.52D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92570109723 IErMin= 2 ErrMin= 8.52D-07 ErrMax= 8.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-10 BMatP= 8.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-02 0.101D+01 Coeff: -0.577D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=5.45D-06 DE=-1.38D-06 OVMax= 1.42D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.87D-08 CP: 1.00D+00 9.98D-01 E= -2369.92570109613 Delta-E= 0.000000001101 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92570109723 IErMin= 2 ErrMin= 8.52D-07 ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-02 0.619D+00 0.385D+00 Coeff: -0.401D-02 0.619D+00 0.385D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.71D-08 MaxDP=5.83D-06 DE= 1.10D-09 OVMax= 1.41D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.57D-08 CP: 1.00D+00 1.00D+00 3.29D-01 E= -2369.92570109758 Delta-E= -0.000000001451 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570109758 IErMin= 4 ErrMin= 5.42D-07 ErrMax= 5.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 7.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-02 0.210D+00 0.296D+00 0.495D+00 Coeff: -0.147D-02 0.210D+00 0.296D+00 0.495D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=1.40D-06 DE=-1.45D-09 OVMax= 6.29D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.15D-08 CP: 1.00D+00 9.99D-01 4.41D-01 4.89D-01 E= -2369.92570109795 Delta-E= -0.000000000368 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570109795 IErMin= 5 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.590D-01 0.164D+00 0.375D+00 0.403D+00 Coeff: -0.461D-03 0.590D-01 0.164D+00 0.375D+00 0.403D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=8.59D-09 MaxDP=1.38D-06 DE=-3.68D-10 OVMax= 2.79D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 4.37D-09 CP: 1.00D+00 9.99D-01 4.63D-01 5.81D-01 4.03D-01 E= -2369.92570109790 Delta-E= 0.000000000045 Rises=F Damp=F DIIS: error= 7.01D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -2369.92570109795 IErMin= 6 ErrMin= 7.01D-08 ErrMax= 7.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-12 BMatP= 7.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04 0.224D-02 0.611D-01 0.174D+00 0.279D+00 0.484D+00 Coeff: -0.495D-04 0.224D-02 0.611D-01 0.174D+00 0.279D+00 0.484D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=2.66D-09 MaxDP=4.84D-07 DE= 4.46D-11 OVMax= 8.55D-07 SCF Done: E(RB97D) = -2369.92570110 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0032 KE= 2.362363981245D+03 PE=-1.602555921271D+04 EE= 6.060287920420D+03 Leave Link 502 at Fri Jul 1 01:03:15 2016, MaxMem= 2147483648 cpu: 977.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 01:03:16 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 01:03:16 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 01:03:53 2016, MaxMem= 2147483648 cpu: 293.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 6.71723010D-05-1.25310215D-04-4.32090292D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000001191 0.000000218 -0.000001426 2 15 -0.000000149 -0.000000058 -0.000000543 3 6 -0.000000984 0.000000258 -0.000001511 4 6 -0.000002826 0.000002607 0.000001174 5 6 -0.000000427 0.000002081 -0.000001600 6 1 -0.000000330 0.000005037 0.000000642 7 6 0.000001547 0.000001103 0.000004179 8 6 -0.000002619 0.000002155 -0.000001118 9 1 -0.000002085 0.000002760 0.000001638 10 6 0.000001484 0.000002842 -0.000000859 11 6 0.000001824 0.000000827 0.000000905 12 1 0.000000056 0.000002390 -0.000000286 13 6 -0.000001433 0.000001235 -0.000001067 14 1 -0.000001255 0.000000775 0.000000026 15 6 -0.000001619 0.000000012 0.000002717 16 6 0.000002096 -0.000000339 -0.000002625 17 6 0.000002052 -0.000000109 -0.000000398 18 1 0.000002021 0.000000647 -0.000000075 19 6 0.000000656 0.000001530 0.000000182 20 6 0.000001655 0.000001605 0.000000332 21 1 0.000001678 0.000001009 0.000000240 22 6 0.000000589 0.000000646 -0.000000464 23 6 0.000000186 0.000001818 0.000000778 24 1 0.000001024 -0.000000029 0.000000323 25 6 0.000003261 0.000001216 -0.000000861 26 1 -0.000000647 0.000001530 0.000000194 27 6 0.000000297 -0.000000297 -0.000000665 28 6 0.000002679 -0.000002695 0.000000841 29 6 0.000000457 -0.000001922 -0.000001641 30 1 0.000000335 -0.000005041 0.000000689 31 6 -0.000001600 -0.000001217 0.000004249 32 6 0.000002742 -0.000001933 -0.000001484 33 1 0.000002100 -0.000002787 0.000001700 34 6 -0.000001344 -0.000002876 -0.000000689 35 6 -0.000001687 -0.000001026 0.000001206 36 1 0.000000021 -0.000002369 -0.000000281 37 6 0.000001860 -0.000001074 -0.000001013 38 1 0.000001333 -0.000000758 -0.000000078 39 6 0.000001672 0.000000202 0.000002288 40 6 -0.000002194 -0.000000465 -0.000002391 41 6 -0.000003170 0.000000442 -0.000000339 42 1 -0.000002058 -0.000000651 -0.000000141 43 6 -0.000000573 -0.000001364 0.000001288 44 6 -0.000000778 -0.000001921 -0.000000405 45 1 -0.000001845 -0.000001034 0.000000239 46 6 -0.000000407 -0.000000508 -0.000000087 47 6 -0.000000407 -0.000001608 0.000001030 48 1 -0.000001283 0.000000275 0.000000511 49 6 -0.000003353 -0.000001254 -0.000001160 50 1 0.000000692 -0.000001507 0.000000264 51 14 -0.000000448 -0.000000650 0.000000619 52 1 0.000000389 -0.000001441 -0.000000554 53 1 -0.000000595 -0.000001360 0.000000484 54 1 -0.000002194 0.000000435 0.000000124 55 1 -0.000001311 0.000000760 0.000000321 56 1 -0.000000258 0.000001572 -0.000000265 57 1 0.000000626 0.000001407 0.000000455 58 1 -0.000000054 -0.000002836 -0.000000249 59 1 -0.000000377 -0.000001997 -0.000000449 60 1 0.000002119 -0.000000449 0.000000226 61 1 0.000001456 -0.000000668 0.000000345 62 1 -0.000001227 -0.000000668 -0.000000038 63 1 -0.000000824 -0.000000613 -0.000000236 64 1 -0.000000053 0.000002804 -0.000000317 65 1 0.000000288 0.000002021 -0.000000388 66 1 0.000001203 0.000000659 -0.000000032 67 1 0.000000735 0.000000667 -0.000000310 68 6 0.000001516 0.000003695 0.000004627 69 1 -0.000002038 0.000003787 -0.000002799 70 1 -0.000003640 0.000002325 -0.000002601 71 1 -0.000003561 0.000001368 -0.000001194 72 6 -0.000001540 -0.000003560 0.000004538 73 1 0.000002083 -0.000003815 -0.000002758 74 1 0.000003646 -0.000002343 -0.000002510 75 1 0.000003577 -0.000001369 -0.000001156 76 6 0.000002053 -0.000000756 -0.000000476 77 1 0.000003111 0.000000918 0.000000647 78 1 0.000002792 0.000001152 0.000000163 79 1 0.000003477 0.000000922 -0.000000262 80 6 -0.000002625 0.000000868 0.000000050 81 1 -0.000003129 -0.000001028 0.000000230 82 1 -0.000002680 -0.000001200 -0.000000176 83 1 -0.000002945 -0.000000988 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005041 RMS 0.000001719 Leave Link 716 at Fri Jul 1 01:03:53 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004747 RMS 0.000000887 Search for a local minimum. Step number 38 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .88670D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -7.41D-08 DEPred=-1.26D-08 R= 5.89D+00 Trust test= 5.89D+00 RLast= 6.45D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 1 ITU= -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00040 0.00209 0.00375 0.00399 Eigenvalues --- 0.00447 0.00456 0.00468 0.00474 0.00480 Eigenvalues --- 0.00484 0.00508 0.01078 0.01159 0.01219 Eigenvalues --- 0.01258 0.01266 0.01301 0.01316 0.01329 Eigenvalues --- 0.01365 0.01418 0.01436 0.01453 0.01469 Eigenvalues --- 0.01533 0.01700 0.01751 0.01801 0.01869 Eigenvalues --- 0.01884 0.01911 0.01955 0.02022 0.02029 Eigenvalues --- 0.02035 0.02037 0.02040 0.02044 0.02052 Eigenvalues --- 0.02055 0.02060 0.02065 0.02079 0.02089 Eigenvalues --- 0.02115 0.02376 0.02980 0.03446 0.03676 Eigenvalues --- 0.05533 0.06138 0.06732 0.06825 0.06840 Eigenvalues --- 0.06878 0.06937 0.07007 0.07007 0.07012 Eigenvalues --- 0.07033 0.07038 0.07046 0.07066 0.07071 Eigenvalues --- 0.07084 0.07094 0.07096 0.07111 0.07119 Eigenvalues --- 0.07149 0.07158 0.07168 0.07171 0.07205 Eigenvalues --- 0.07297 0.08310 0.09805 0.11681 0.13507 Eigenvalues --- 0.13882 0.14007 0.14503 0.14668 0.15712 Eigenvalues --- 0.15768 0.15919 0.15953 0.15958 0.15988 Eigenvalues --- 0.15993 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16006 0.16006 0.16008 0.16010 Eigenvalues --- 0.16026 0.16030 0.16042 0.16057 0.16063 Eigenvalues --- 0.16109 0.16116 0.16175 0.16227 0.16352 Eigenvalues --- 0.16474 0.16733 0.20678 0.20789 0.21353 Eigenvalues --- 0.21603 0.22733 0.22847 0.22997 0.23408 Eigenvalues --- 0.23460 0.23470 0.23481 0.23489 0.23517 Eigenvalues --- 0.23555 0.24355 0.24657 0.24740 0.24909 Eigenvalues --- 0.24914 0.24929 0.24989 0.24994 0.25000 Eigenvalues --- 0.25035 0.25236 0.26020 0.26782 0.27377 Eigenvalues --- 0.28744 0.29208 0.29870 0.30050 0.30052 Eigenvalues --- 0.30151 0.30160 0.30237 0.30279 0.30360 Eigenvalues --- 0.30457 0.30505 0.31416 0.32518 0.32972 Eigenvalues --- 0.33110 0.33165 0.33180 0.33184 0.33198 Eigenvalues --- 0.33245 0.33280 0.33320 0.33349 0.33365 Eigenvalues --- 0.33376 0.33389 0.33396 0.33414 0.33416 Eigenvalues --- 0.33424 0.33428 0.33432 0.33437 0.33444 Eigenvalues --- 0.33464 0.33473 0.33487 0.33493 0.33498 Eigenvalues --- 0.33504 0.33514 0.33520 0.33567 0.33660 Eigenvalues --- 0.33725 0.33960 0.33997 0.34273 0.34479 Eigenvalues --- 0.34480 0.34488 0.34525 0.34552 0.34566 Eigenvalues --- 0.34579 0.34708 0.35188 0.35909 0.37146 Eigenvalues --- 0.38060 0.38307 0.38751 0.39389 0.40084 Eigenvalues --- 0.40963 0.42072 0.42149 0.42647 0.43414 Eigenvalues --- 0.43741 0.44178 0.44215 0.44450 0.44751 Eigenvalues --- 0.44973 0.45061 0.45161 0.45211 0.45407 Eigenvalues --- 0.46126 0.46498 0.50433 0.55882 0.61399 Eigenvalues --- 0.70557 0.78261 0.81084 Eigenvalue 1 is 4.83D-05 Eigenvector: D47 D131 D48 D132 D50 1 -0.29689 -0.29582 -0.29210 -0.29104 -0.28947 D49 D134 D133 D51 D135 1 -0.28892 -0.28839 -0.28789 -0.28468 -0.28361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-8.22935810D-10. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 5.33D-08 SmlDif= 1.00D-05 RMS Error= 0.4679971808D-05 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.20450 -0.32262 0.13964 0.08582 -0.10733 Iteration 1 RMS(Cart)= 0.00131675 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 1.01D-02 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50509 0.00000 -0.00000 0.00000 -0.00000 3.50509 R2 3.54481 0.00000 0.00001 -0.00001 -0.00000 3.54481 R3 4.41647 -0.00000 0.00002 -0.00002 0.00000 4.41647 R4 3.50508 0.00000 -0.00000 0.00000 -0.00000 3.50508 R5 3.54481 0.00000 0.00001 -0.00001 -0.00000 3.54481 R6 4.41647 0.00000 0.00002 -0.00002 0.00000 4.41647 R7 2.68338 -0.00000 -0.00004 0.00000 -0.00004 2.68333 R8 2.68243 0.00000 0.00005 0.00000 0.00005 2.68248 R9 2.64844 0.00000 0.00005 -0.00000 0.00005 2.64848 R10 2.86132 0.00000 -0.00000 0.00001 0.00000 2.86132 R11 2.06161 -0.00000 -0.00000 -0.00000 -0.00000 2.06161 R12 2.63884 -0.00000 -0.00005 -0.00000 -0.00005 2.63879 R13 2.64323 0.00000 0.00005 -0.00000 0.00005 2.64328 R14 2.85689 -0.00000 -0.00000 0.00000 0.00000 2.85689 R15 2.06187 0.00000 0.00001 -0.00000 0.00000 2.06188 R16 2.64451 -0.00000 -0.00005 0.00000 -0.00005 2.64446 R17 2.86290 0.00000 -0.00001 0.00001 0.00000 2.86290 R18 2.07571 -0.00000 0.00000 -0.00000 0.00000 2.07571 R19 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 R20 2.07663 -0.00000 0.00000 -0.00000 -0.00000 2.07663 R21 2.07312 -0.00000 -0.00000 0.00000 0.00000 2.07312 R22 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07347 R23 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 R24 2.70639 -0.00000 0.00000 -0.00001 -0.00000 2.70639 R25 2.70449 0.00000 0.00000 0.00000 0.00000 2.70450 R26 2.63393 0.00000 -0.00000 0.00000 -0.00000 2.63393 R27 2.85842 0.00000 -0.00000 0.00001 0.00000 2.85843 R28 2.06063 -0.00000 0.00000 -0.00000 -0.00000 2.06063 R29 2.64981 -0.00000 0.00001 -0.00001 -0.00000 2.64981 R30 2.63094 0.00000 -0.00000 0.00000 0.00000 2.63094 R31 2.85278 0.00000 -0.00000 0.00001 0.00000 2.85278 R32 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R33 2.65623 -0.00000 0.00000 -0.00000 -0.00000 2.65623 R34 2.86161 0.00000 -0.00000 0.00001 0.00000 2.86161 R35 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 R36 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 R37 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 R38 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06593 R39 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 R40 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07251 R41 2.68338 -0.00000 -0.00004 -0.00000 -0.00004 2.68334 R42 2.68243 0.00000 0.00004 0.00000 0.00005 2.68248 R43 2.64844 0.00000 0.00005 -0.00000 0.00005 2.64848 R44 2.86132 0.00000 -0.00000 0.00001 0.00000 2.86132 R45 2.06161 -0.00000 -0.00000 -0.00000 -0.00000 2.06161 R46 2.63884 -0.00000 -0.00005 -0.00000 -0.00005 2.63879 R47 2.64323 0.00000 0.00005 -0.00000 0.00005 2.64328 R48 2.85689 -0.00000 -0.00000 0.00000 0.00000 2.85689 R49 2.06187 0.00000 0.00001 -0.00000 0.00000 2.06188 R50 2.64451 -0.00000 -0.00005 -0.00000 -0.00005 2.64446 R51 2.86290 0.00000 -0.00001 0.00001 0.00000 2.86290 R52 2.07571 0.00000 0.00000 -0.00000 0.00000 2.07571 R53 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 R54 2.07663 -0.00000 0.00000 -0.00000 -0.00000 2.07663 R55 2.07312 -0.00000 0.00000 -0.00000 -0.00000 2.07312 R56 2.07348 -0.00000 0.00000 -0.00000 -0.00000 2.07347 R57 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 R58 2.70641 -0.00000 0.00001 -0.00001 -0.00000 2.70640 R59 2.70449 0.00000 0.00000 0.00000 0.00000 2.70449 R60 2.63392 0.00000 -0.00000 0.00000 -0.00000 2.63392 R61 2.85842 0.00000 -0.00000 0.00001 0.00000 2.85843 R62 2.06063 -0.00000 0.00000 -0.00000 -0.00000 2.06063 R63 2.64983 -0.00000 0.00001 -0.00001 -0.00000 2.64983 R64 2.63093 0.00000 -0.00000 0.00000 0.00000 2.63093 R65 2.85278 0.00000 -0.00000 0.00001 0.00000 2.85279 R66 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R67 2.65624 -0.00000 0.00000 -0.00000 -0.00000 2.65624 R68 2.86160 0.00000 -0.00001 0.00001 0.00000 2.86161 R69 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 R70 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 R71 2.07608 -0.00000 0.00000 -0.00000 -0.00000 2.07608 R72 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06593 R73 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 R74 2.07252 -0.00000 0.00000 -0.00000 -0.00000 2.07251 R75 2.08045 0.00000 -0.00001 -0.00000 -0.00001 2.08044 R76 2.07553 -0.00000 0.00003 0.00000 0.00003 2.07556 R77 2.07403 -0.00000 -0.00002 -0.00000 -0.00003 2.07400 R78 2.08045 0.00000 -0.00001 -0.00000 -0.00001 2.08044 R79 2.07552 -0.00000 0.00003 0.00000 0.00003 2.07555 R80 2.07403 -0.00000 -0.00002 -0.00000 -0.00003 2.07400 R81 2.07985 -0.00000 0.00000 -0.00000 -0.00000 2.07985 R82 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 R83 2.07602 0.00000 -0.00000 0.00000 -0.00000 2.07601 R84 2.07285 -0.00000 0.00000 -0.00000 -0.00000 2.07285 R85 2.07603 -0.00000 -0.00000 -0.00000 -0.00000 2.07603 R86 2.07984 -0.00000 0.00000 -0.00000 -0.00000 2.07983 A1 1.86234 0.00000 -0.00000 0.00002 0.00002 1.86236 A2 1.89167 0.00000 0.00003 -0.00000 0.00002 1.89169 A3 1.33297 -0.00000 -0.00001 -0.00001 -0.00002 1.33295 A4 1.86235 0.00000 -0.00000 0.00001 0.00001 1.86236 A5 1.89167 0.00000 0.00002 -0.00001 0.00002 1.89169 A6 1.33293 -0.00000 -0.00001 0.00000 -0.00001 1.33292 A7 2.08171 -0.00000 -0.00000 0.00001 0.00001 2.08172 A8 2.11617 0.00000 0.00000 -0.00001 -0.00001 2.11616 A9 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A10 2.08320 -0.00000 -0.00001 -0.00000 -0.00001 2.08319 A11 2.14053 0.00000 0.00002 0.00001 0.00003 2.14055 A12 2.05937 -0.00000 -0.00001 -0.00000 -0.00002 2.05935 A13 2.06953 0.00000 0.00001 0.00001 0.00002 2.06955 A14 2.13350 0.00000 0.00001 0.00000 0.00001 2.13351 A15 2.08001 -0.00000 -0.00002 -0.00001 -0.00003 2.07998 A16 2.05333 0.00000 -0.00000 0.00000 0.00000 2.05333 A17 2.11743 0.00000 0.00009 0.00000 0.00009 2.11752 A18 2.11243 -0.00000 -0.00009 -0.00000 -0.00009 2.11234 A19 2.08008 0.00000 0.00002 0.00001 0.00003 2.08011 A20 2.13474 -0.00000 -0.00001 -0.00000 -0.00001 2.13473 A21 2.06833 -0.00000 -0.00001 -0.00000 -0.00002 2.06831 A22 2.08302 0.00000 0.00001 0.00000 0.00001 2.08303 A23 2.14084 0.00000 -0.00002 -0.00000 -0.00002 2.14081 A24 2.05921 -0.00000 0.00002 -0.00000 0.00001 2.05923 A25 1.95540 -0.00000 0.00001 -0.00000 0.00000 1.95540 A26 1.92455 -0.00000 0.00000 -0.00000 -0.00000 1.92455 A27 1.94033 -0.00000 -0.00000 0.00000 -0.00000 1.94033 A28 1.88853 0.00000 -0.00000 0.00000 0.00000 1.88853 A29 1.85779 0.00000 -0.00000 0.00000 -0.00000 1.85779 A30 1.89468 0.00000 -0.00000 0.00000 0.00000 1.89468 A31 1.95931 -0.00000 -0.00000 -0.00000 -0.00000 1.95931 A32 1.92512 0.00000 0.00000 0.00000 0.00001 1.92513 A33 1.94934 0.00000 0.00001 -0.00000 0.00000 1.94935 A34 1.88560 -0.00000 -0.00000 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0.02099 0.00000 -0.00000 0.00001 0.00000 0.02099 D158 -3.11970 0.00000 -0.00000 -0.00000 -0.00000 -3.11970 D159 1.16771 0.00000 -0.00003 -0.00001 -0.00004 1.16767 D160 -3.01612 0.00000 -0.00002 -0.00001 -0.00003 -3.01616 D161 -0.90645 0.00000 -0.00003 -0.00001 -0.00004 -0.90648 D162 -1.99559 -0.00000 -0.00003 -0.00001 -0.00004 -1.99563 D163 0.10376 -0.00000 -0.00003 -0.00001 -0.00004 0.10373 D164 2.21344 -0.00000 -0.00003 -0.00001 -0.00004 2.21340 D165 0.03373 0.00000 -0.00001 0.00002 0.00001 0.03374 D166 -3.09343 0.00000 0.00001 -0.00001 0.00000 -3.09343 D167 -3.10695 0.00000 -0.00000 0.00001 0.00001 -3.10695 D168 0.04907 0.00000 0.00001 -0.00002 -0.00001 0.04906 D169 3.11608 -0.00000 0.00001 -0.00003 -0.00002 3.11607 D170 -0.02802 -0.00000 0.00001 -0.00001 -0.00000 -0.02802 D171 -0.04007 -0.00000 -0.00001 0.00000 -0.00000 -0.04008 D172 3.09901 0.00000 -0.00001 0.00002 0.00001 3.09902 D173 -2.91362 0.00000 0.00013 -0.00003 0.00010 -2.91352 D174 -0.79832 0.00000 0.00013 -0.00003 0.00010 -0.79822 D175 1.27618 0.00000 0.00014 -0.00003 0.00010 1.27629 D176 0.24293 0.00000 0.00015 -0.00006 0.00009 0.24302 D177 2.35823 0.00000 0.00015 -0.00006 0.00009 2.35832 D178 -1.85045 0.00000 0.00015 -0.00006 0.00009 -1.85036 D179 -0.01186 -0.00000 -0.00000 -0.00001 -0.00001 -0.01187 D180 3.07008 -0.00000 0.00000 -0.00002 -0.00002 3.07006 D181 3.12724 -0.00000 -0.00000 0.00000 0.00000 3.12724 D182 -0.07401 0.00000 0.00000 -0.00001 -0.00000 -0.07401 D183 -0.71086 -0.00000 -0.00004 0.00007 0.00003 -0.71083 D184 1.36636 0.00000 -0.00004 0.00007 0.00003 1.36639 D185 -2.83156 0.00000 -0.00003 0.00007 0.00003 -2.83152 D186 2.49376 -0.00000 -0.00004 0.00008 0.00003 2.49380 D187 -1.71220 0.00000 -0.00004 0.00008 0.00004 -1.71217 D188 0.37306 0.00000 -0.00004 0.00008 0.00004 0.37310 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.010133 0.001800 NO RMS Displacement 0.001317 0.001200 NO Predicted change in Energy=-6.205099D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Fri Jul 1 01:03:55 2016, MaxMem= 2147483648 cpu: 13.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 4.96D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732100 0.202906 0.958633 2 15 0 1.732102 -0.202930 0.958628 3 6 0 -3.333480 -0.179825 0.104569 4 6 0 -4.455566 0.662462 0.323113 5 6 0 -5.688954 0.326846 -0.251664 6 1 0 -6.540903 0.986621 -0.081187 7 6 0 -5.865717 -0.830161 -1.013232 8 6 0 -4.766824 -1.682434 -1.163570 9 1 0 -4.888193 -2.614217 -1.718139 10 6 0 -3.512237 -1.388732 -0.617644 11 6 0 -4.385033 1.912400 1.174768 12 1 0 -3.859045 2.730145 0.663737 13 6 0 -2.399459 -2.398769 -0.809276 14 1 0 -1.854043 -2.597805 0.121542 15 6 0 -1.307035 1.980410 0.536085 16 6 0 -0.612278 2.712878 1.551902 17 6 0 -0.165894 4.006388 1.286769 18 1 0 0.360947 4.548036 2.072971 19 6 0 -0.372873 4.629880 0.047963 20 6 0 -1.085284 3.929982 -0.922055 21 1 0 -1.278852 4.404968 -1.884143 22 6 0 -1.567254 2.626010 -0.714394 23 6 0 -0.364277 2.140647 2.929962 24 1 0 0.328697 1.289888 2.889770 25 6 0 -2.407051 2.025687 -1.822298 26 1 0 -2.227955 0.956735 -1.965282 27 6 0 3.333468 0.179836 0.104557 28 6 0 4.455575 -0.662427 0.323097 29 6 0 5.688957 -0.326776 -0.251667 30 1 0 6.540921 -0.986530 -0.081190 31 6 0 5.865696 0.830246 -1.013222 32 6 0 4.766783 1.682492 -1.163560 33 1 0 4.888135 2.614281 -1.718119 34 6 0 3.512198 1.388753 -0.617645 35 6 0 4.385064 -1.912376 1.174738 36 1 0 3.859082 -2.730121 0.663703 37 6 0 2.399396 2.398763 -0.809280 38 1 0 1.853993 2.597810 0.121543 39 6 0 1.307057 -1.980437 0.536068 40 6 0 0.612288 -2.712916 1.551879 41 6 0 0.165889 -4.006410 1.286730 42 1 0 -0.360972 -4.548053 2.072922 43 6 0 0.372874 -4.629895 0.047914 44 6 0 1.085277 -3.929991 -0.922095 45 1 0 1.278815 -4.404958 -1.884197 46 6 0 1.567264 -2.626021 -0.714418 47 6 0 0.364287 -2.140692 2.929943 48 1 0 -0.328669 -1.289917 2.889756 49 6 0 2.407050 -2.025691 -1.822326 50 1 0 2.227972 -0.956734 -1.965286 51 14 0 -0.000005 -0.000049 -0.597219 52 1 0 3.476681 -2.131979 -1.593049 53 1 0 2.203396 -2.543255 -2.767559 54 1 0 -2.807243 -3.349838 -1.174108 55 1 0 -1.657928 -2.052051 -1.543438 56 1 0 -3.476679 2.131949 -1.593000 57 1 0 -2.203422 2.543271 -2.767525 58 1 0 5.395224 -2.258656 1.425767 59 1 0 3.837099 -1.725826 2.108829 60 1 0 2.807159 3.349832 -1.174140 61 1 0 1.657860 2.052016 -1.543421 62 1 0 -0.066250 -2.905597 3.588188 63 1 0 1.298389 -1.770606 3.374286 64 1 0 -5.395187 2.258688 1.425809 65 1 0 -3.837063 1.725832 2.108852 66 1 0 0.066241 2.905555 3.588218 67 1 0 -1.298373 1.770536 3.374297 68 6 0 -7.197330 -1.155703 -1.650708 69 1 0 -7.205064 -0.870704 -2.714072 70 1 0 -7.409304 -2.232210 -1.600258 71 1 0 -8.015905 -0.617077 -1.156387 72 6 0 7.197304 1.155814 -1.650694 73 1 0 7.205199 0.870411 -2.713949 74 1 0 7.409059 2.232381 -1.600627 75 1 0 8.015940 0.617533 -1.156096 76 6 0 0.180279 6.008561 -0.220806 77 1 0 1.271624 5.967371 -0.357206 78 1 0 -0.256553 6.444372 -1.127696 79 1 0 -0.015505 6.685276 0.622167 80 6 0 -0.180184 -6.008630 -0.220781 81 1 0 0.255226 -6.443666 -1.128724 82 1 0 0.017425 -6.685823 0.621392 83 1 0 -1.271790 -5.967835 -0.355150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121273 0.0719898 0.0513150 Leave Link 202 at Fri Jul 1 01:03:55 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l301.exe) Standard basis: 6-311G(2d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 1263 symmetry adapted cartesian basis functions of A symmetry. There are 1185 symmetry adapted basis functions of A symmetry. 1185 basis functions, 1876 primitive gaussians, 1263 cartesian basis functions 152 alpha electrons 152 beta electrons nuclear repulsion energy 5233.1707416495 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= 83 NActive= 83 NUniq= 83 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D2 Dispersion energy= -0.1906447401 Hartrees. Nuclear repulsion after empirical dispersion term = 5232.9800969093 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 5165 Density fitting functions There are 5165 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Fri Jul 1 01:03:55 2016, MaxMem= 2147483648 cpu: 0.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 1185 RedAO= T EigKep= 3.85D-05 NBF= 1185 NBsUse= 1185 1.00D-06 EigRej= -1.00D+00 NBFU= 1185 NBasis= 1185 NBas6D= 1263 NTT= 702705 NTT6D= 798216 NDBShl= 865 NDBF= 5165 NDBF6D= 6058 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 6058 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 8.51D-07 NDBF= 5165 NBFD= 5165 NRank= 5123 NBFDU= 5123 S*AI*S= 14.1193134950 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1133 1133 1133 1133 1133 MxSgAt= 83 MxSgA2= 83. Leave Link 302 at Fri Jul 1 01:06:10 2016, MaxMem= 2147483648 cpu: 1067.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Jul 1 01:06:10 2016, MaxMem= 2147483648 cpu: 2.4 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l401.exe) Initial guess from the checkpoint file: "mespsi_pyr_6311g.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000001 0.000017 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Fri Jul 1 01:06:13 2016, MaxMem= 2147483648 cpu: 25.3 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 4824386 IEndB= 4824386 NGot= 2147483648 MDV= 2144272335 LenX= 2144272335 LenY= 2142675903 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 710000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. E= -2369.92568888064 DIIS: error= 9.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2369.92568888064 IErMin= 1 ErrMin= 9.07D-05 ErrMax= 9.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-06 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.424 Goal= None Shift= 0.000 RMSDP=3.02D-06 MaxDP=3.90D-04 OVMax= 9.34D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.02D-06 CP: 1.00D+00 E= -2369.92570104153 Delta-E= -0.000012160885 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2369.92570104153 IErMin= 2 ErrMin= 2.61D-06 ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-09 BMatP= 7.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-02 0.101D+01 Coeff: -0.600D-02 0.101D+01 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.05D-05 DE=-1.22D-05 OVMax= 3.36D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.22D-07 CP: 1.00D+00 9.98D-01 E= -2369.92570103802 Delta-E= 0.000000003504 Rises=F Damp=F DIIS: error= 3.39D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2369.92570104153 IErMin= 2 ErrMin= 2.61D-06 ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-09 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.366D-02 0.557D+00 0.446D+00 Coeff: -0.366D-02 0.557D+00 0.446D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=6.54D-06 DE= 3.50D-09 OVMax= 4.12D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 7.04D-08 CP: 1.00D+00 9.99D-01 4.06D-01 E= -2369.92570104288 Delta-E= -0.000000004860 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2369.92570104288 IErMin= 4 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-09 BMatP= 5.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02 0.171D+00 0.372D+00 0.459D+00 Coeff: -0.124D-02 0.171D+00 0.372D+00 0.459D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=5.61D-06 DE=-4.86D-09 OVMax= 2.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.39D-08 CP: 1.00D+00 9.99D-01 5.65D-01 4.52D-01 E= -2369.92570104643 Delta-E= -0.000000003544 Rises=F Damp=F DIIS: error= 4.57D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2369.92570104643 IErMin= 5 ErrMin= 4.57D-07 ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 3.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-03 0.283D-01 0.167D+00 0.274D+00 0.532D+00 Coeff: -0.248D-03 0.283D-01 0.167D+00 0.274D+00 0.532D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=3.14D-06 DE=-3.54D-09 OVMax= 4.17D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.55D-09 CP: 1.00D+00 9.99D-01 5.71D-01 5.39D-01 5.24D-01 E= -2369.92570104665 Delta-E= -0.000000000219 Rises=F Damp=F DIIS: error= 2.00D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2369.92570104665 IErMin= 6 ErrMin= 2.00D-07 ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-04 0.152D-03 0.796D-01 0.149D+00 0.392D+00 0.379D+00 Coeff: -0.333D-04 0.152D-03 0.796D-01 0.149D+00 0.392D+00 0.379D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=7.34D-09 MaxDP=1.22D-06 DE=-2.19D-10 OVMax= 2.02D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-09 CP: 1.00D+00 9.99D-01 5.79D-01 5.29D-01 6.25D-01 CP: 3.40D-01 E= -2369.92570104659 Delta-E= 0.000000000058 Rises=F Damp=F DIIS: error= 6.94D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -2369.92570104665 IErMin= 7 ErrMin= 6.94D-08 ErrMax= 6.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 6.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-04-0.134D-02 0.505D-01 0.969D-01 0.264D+00 0.281D+00 Coeff-Com: 0.309D+00 Coeff: -0.122D-04-0.134D-02 0.505D-01 0.969D-01 0.264D+00 0.281D+00 Coeff: 0.309D+00 Gap= 0.069 Goal= None Shift= 0.000 RMSDP=1.89D-09 MaxDP=1.04D-07 DE= 5.82D-11 OVMax= 6.37D-07 SCF Done: E(RB97D) = -2369.92570105 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0032 KE= 2.362363992682D+03 PE=-1.602555608409D+04 EE= 6.060286293453D+03 Leave Link 502 at Fri Jul 1 01:08:37 2016, MaxMem= 2147483648 cpu: 1138.7 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. Leave Link 701 at Fri Jul 1 01:08:39 2016, MaxMem= 2147483648 cpu: 7.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Fri Jul 1 01:08:39 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Fri Jul 1 01:09:15 2016, MaxMem= 2147483648 cpu: 292.9 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l716.exe) Dipole = 6.00071277D-05-1.24163386D-04-4.32117461D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000000211 0.000001264 -0.000000527 2 15 -0.000000051 -0.000000627 -0.000000608 3 6 -0.000000201 0.000000531 0.000000452 4 6 -0.000000074 0.000003279 0.000000220 5 6 -0.000000668 0.000002277 0.000000612 6 1 -0.000000411 0.000002615 -0.000000220 7 6 -0.000002162 0.000001795 -0.000002255 8 6 -0.000001108 0.000002272 0.000000266 9 1 -0.000001751 0.000001458 -0.000000282 10 6 -0.000001483 0.000001808 0.000000429 11 6 0.000000132 0.000001377 0.000000077 12 1 0.000000615 0.000002157 0.000000234 13 6 -0.000001279 0.000000721 -0.000000616 14 1 -0.000001511 0.000000466 0.000000299 15 6 0.000001198 0.000000949 0.000001477 16 6 0.000001230 0.000000159 -0.000000855 17 6 0.000001384 0.000000357 0.000000224 18 1 0.000001951 0.000000594 0.000000132 19 6 0.000002134 0.000001200 -0.000000192 20 6 0.000001865 0.000001147 -0.000000015 21 1 0.000001537 0.000001055 -0.000000017 22 6 0.000001562 0.000000678 -0.000000055 23 6 0.000000321 0.000000931 0.000000387 24 1 0.000000778 -0.000000156 0.000000029 25 6 0.000001064 0.000001350 -0.000000677 26 1 -0.000000120 0.000001379 -0.000000052 27 6 -0.000000122 -0.000000607 0.000000319 28 6 0.000000296 -0.000002943 -0.000000378 29 6 0.000000689 -0.000002223 0.000000673 30 1 0.000000381 -0.000002622 -0.000000182 31 6 0.000002110 -0.000001815 -0.000002201 32 6 0.000001101 -0.000002179 0.000000192 33 1 0.000001738 -0.000001495 -0.000000241 34 6 0.000001555 -0.000001672 0.000000293 35 6 -0.000000231 -0.000001409 0.000000108 36 1 -0.000000496 -0.000002192 0.000000104 37 6 0.000001308 -0.000000493 -0.000000294 38 1 0.000001264 -0.000000257 0.000000094 39 6 -0.000000551 -0.000000662 0.000001586 40 6 -0.000000987 -0.000000929 -0.000001261 41 6 -0.000002185 0.000000050 0.000000124 42 1 -0.000002081 -0.000000531 0.000000119 43 6 -0.000002107 -0.000000906 0.000000894 44 6 -0.000001206 -0.000001465 -0.000000648 45 1 -0.000001723 -0.000001061 0.000000003 46 6 -0.000000849 -0.000000433 -0.000000098 47 6 -0.000000343 -0.000001044 0.000000371 48 1 -0.000000640 0.000000157 -0.000000051 49 6 -0.000001143 -0.000001870 -0.000000616 50 1 0.000000009 -0.000001157 -0.000000089 51 14 0.000000174 -0.000001001 0.000000534 52 1 -0.000000303 -0.000001739 0.000000232 53 1 -0.000000735 -0.000001275 0.000000097 54 1 -0.000001871 0.000000751 -0.000000127 55 1 -0.000001038 0.000000869 0.000000072 56 1 -0.000000167 0.000001470 -0.000000222 57 1 0.000000697 0.000001249 0.000000022 58 1 -0.000000113 -0.000002719 -0.000000080 59 1 -0.000000014 -0.000002113 0.000000048 60 1 0.000001825 -0.000000751 -0.000000089 61 1 0.000000904 -0.000000680 0.000000120 62 1 -0.000001186 -0.000000299 0.000000042 63 1 -0.000000911 -0.000000801 -0.000000077 64 1 0.000000031 0.000002708 -0.000000131 65 1 -0.000000009 0.000002083 -0.000000001 66 1 0.000001196 0.000000256 0.000000037 67 1 0.000000930 0.000000777 -0.000000113 68 6 -0.000001179 0.000003240 0.000000326 69 1 -0.000001887 0.000002496 0.000000842 70 1 -0.000001679 0.000003292 -0.000000015 71 1 -0.000000808 0.000003837 0.000000157 72 6 0.000001132 -0.000003208 0.000000312 73 1 0.000001894 -0.000002528 0.000000836 74 1 0.000001666 -0.000003309 0.000000030 75 1 0.000000806 -0.000003813 0.000000166 76 6 0.000002110 0.000000242 -0.000000430 77 1 0.000002839 0.000000482 0.000000594 78 1 0.000002700 0.000001143 -0.000000058 79 1 0.000003397 0.000000864 -0.000000033 80 6 -0.000002697 -0.000000081 0.000000047 81 1 -0.000002996 -0.000001019 0.000000025 82 1 -0.000002597 -0.000001127 0.000000043 83 1 -0.000002640 -0.000000579 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003837 RMS 0.000001315 Leave Link 716 at Fri Jul 1 01:09:16 2016, MaxMem= 2147483648 cpu: 0.2 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003446 RMS 0.000000450 Search for a local minimum. Step number 39 out of a maximum of 435 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44953D-06 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 5.13D-08 DEPred=-6.21D-09 R=-8.27D+00 Trust test=-8.27D+00 RLast= 1.94D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 0 0 0 1 1 1 1 0 1 1 ITU= 1 -1 1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00006 0.00040 0.00213 0.00358 0.00399 Eigenvalues --- 0.00447 0.00456 0.00468 0.00474 0.00480 Eigenvalues --- 0.00484 0.00510 0.01079 0.01160 0.01219 Eigenvalues --- 0.01258 0.01266 0.01302 0.01316 0.01334 Eigenvalues --- 0.01369 0.01420 0.01443 0.01453 0.01469 Eigenvalues --- 0.01559 0.01711 0.01777 0.01808 0.01880 Eigenvalues --- 0.01899 0.01912 0.01957 0.02023 0.02029 Eigenvalues --- 0.02036 0.02037 0.02040 0.02044 0.02053 Eigenvalues --- 0.02056 0.02062 0.02068 0.02081 0.02091 Eigenvalues --- 0.02114 0.02362 0.02980 0.03471 0.03685 Eigenvalues --- 0.05531 0.06172 0.06822 0.06826 0.06861 Eigenvalues --- 0.06890 0.06939 0.07005 0.07007 0.07012 Eigenvalues --- 0.07033 0.07040 0.07044 0.07064 0.07073 Eigenvalues --- 0.07084 0.07094 0.07097 0.07111 0.07119 Eigenvalues --- 0.07149 0.07159 0.07168 0.07172 0.07205 Eigenvalues --- 0.07291 0.08461 0.09994 0.11597 0.13519 Eigenvalues --- 0.13881 0.13999 0.14557 0.14764 0.15747 Eigenvalues --- 0.15763 0.15933 0.15953 0.15961 0.15989 Eigenvalues --- 0.15994 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16001 0.16003 Eigenvalues --- 0.16004 0.16006 0.16007 0.16009 0.16010 Eigenvalues --- 0.16026 0.16030 0.16043 0.16061 0.16070 Eigenvalues --- 0.16115 0.16121 0.16183 0.16248 0.16374 Eigenvalues --- 0.16547 0.16736 0.20700 0.20840 0.21331 Eigenvalues --- 0.21672 0.22761 0.22870 0.23060 0.23412 Eigenvalues --- 0.23457 0.23470 0.23482 0.23489 0.23512 Eigenvalues --- 0.23561 0.24379 0.24630 0.24742 0.24912 Eigenvalues --- 0.24915 0.24929 0.24988 0.24994 0.25000 Eigenvalues --- 0.25033 0.25238 0.26061 0.26796 0.27375 Eigenvalues --- 0.28729 0.29250 0.29868 0.30052 0.30073 Eigenvalues --- 0.30158 0.30160 0.30237 0.30267 0.30357 Eigenvalues --- 0.30464 0.30505 0.31382 0.32778 0.32998 Eigenvalues --- 0.33130 0.33167 0.33183 0.33191 0.33221 Eigenvalues --- 0.33251 0.33282 0.33320 0.33350 0.33364 Eigenvalues --- 0.33376 0.33389 0.33399 0.33414 0.33416 Eigenvalues --- 0.33424 0.33427 0.33432 0.33442 0.33449 Eigenvalues --- 0.33464 0.33478 0.33485 0.33495 0.33498 Eigenvalues --- 0.33503 0.33513 0.33519 0.33580 0.33667 Eigenvalues --- 0.33733 0.33960 0.34003 0.34273 0.34480 Eigenvalues --- 0.34482 0.34488 0.34525 0.34552 0.34566 Eigenvalues --- 0.34579 0.34668 0.35322 0.36046 0.37106 Eigenvalues --- 0.38041 0.38316 0.38674 0.39408 0.40232 Eigenvalues --- 0.40985 0.42076 0.42163 0.42663 0.43408 Eigenvalues --- 0.43740 0.44184 0.44213 0.44495 0.44750 Eigenvalues --- 0.44984 0.45062 0.45161 0.45210 0.45407 Eigenvalues --- 0.46173 0.46946 0.50329 0.56025 0.62018 Eigenvalues --- 0.70666 0.78362 0.81517 Eigenvalue 1 is 6.13D-05 Eigenvector: D47 D131 D48 D132 D50 1 -0.29668 -0.29586 -0.29152 -0.29071 -0.28980 D134 D49 D133 D51 D135 1 -0.28885 -0.28881 -0.28802 -0.28464 -0.28371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.82107549D-10. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -2.69D-07 SmlDif= 1.00D-05 RMS Error= 0.2783169861D-05 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62064 0.38723 -0.03047 0.00835 0.01426 Iteration 1 RMS(Cart)= 0.00052661 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.96D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50509 -0.00000 0.00000 -0.00000 -0.00000 3.50508 R2 3.54481 0.00000 0.00000 -0.00000 0.00000 3.54481 R3 4.41647 0.00000 0.00000 -0.00001 -0.00000 4.41647 R4 3.50508 0.00000 0.00000 -0.00000 0.00000 3.50508 R5 3.54481 -0.00000 0.00000 -0.00000 -0.00000 3.54481 R6 4.41647 -0.00000 0.00000 -0.00000 -0.00000 4.41647 R7 2.68333 -0.00000 0.00001 0.00000 0.00002 2.68335 R8 2.68248 0.00000 -0.00002 -0.00000 -0.00002 2.68246 R9 2.64848 -0.00000 -0.00002 -0.00000 -0.00002 2.64847 R10 2.86132 0.00000 0.00000 0.00000 0.00000 2.86132 R11 2.06161 0.00000 0.00000 -0.00000 0.00000 2.06161 R12 2.63879 0.00000 0.00002 0.00000 0.00002 2.63881 R13 2.64328 0.00000 -0.00002 -0.00000 -0.00002 2.64326 R14 2.85689 0.00000 -0.00000 0.00000 -0.00000 2.85689 R15 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R16 2.64446 0.00000 0.00002 0.00000 0.00002 2.64448 R17 2.86290 0.00000 -0.00000 0.00000 0.00000 2.86290 R18 2.07571 -0.00000 -0.00000 -0.00000 -0.00000 2.07571 R19 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 R20 2.07663 0.00000 0.00000 -0.00000 -0.00000 2.07663 R21 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 R22 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 R23 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 R24 2.70639 -0.00000 0.00000 -0.00000 -0.00000 2.70639 R25 2.70450 0.00000 -0.00000 0.00000 0.00000 2.70450 R26 2.63393 -0.00000 -0.00000 0.00000 -0.00000 2.63393 R27 2.85843 0.00000 -0.00000 0.00000 0.00000 2.85843 R28 2.06063 0.00000 0.00000 -0.00000 -0.00000 2.06063 R29 2.64981 0.00000 0.00000 -0.00000 0.00000 2.64981 R30 2.63094 -0.00000 -0.00000 0.00000 -0.00000 2.63094 R31 2.85278 0.00000 -0.00000 0.00000 0.00000 2.85279 R32 2.06032 0.00000 0.00000 -0.00000 -0.00000 2.06032 R33 2.65623 0.00000 0.00000 -0.00000 -0.00000 2.65623 R34 2.86161 0.00000 -0.00000 0.00000 0.00000 2.86161 R35 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07493 R36 2.07331 0.00000 0.00000 -0.00000 -0.00000 2.07331 R37 2.07608 0.00000 0.00000 -0.00000 -0.00000 2.07608 R38 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R39 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07696 R40 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 R41 2.68334 -0.00000 0.00002 0.00000 0.00002 2.68335 R42 2.68248 0.00000 -0.00002 -0.00000 -0.00002 2.68246 R43 2.64848 -0.00000 -0.00002 -0.00000 -0.00002 2.64846 R44 2.86132 0.00000 0.00000 0.00000 0.00000 2.86132 R45 2.06161 0.00000 0.00000 -0.00000 0.00000 2.06161 R46 2.63879 0.00000 0.00002 0.00000 0.00002 2.63881 R47 2.64328 0.00000 -0.00002 -0.00000 -0.00002 2.64326 R48 2.85689 0.00000 -0.00000 0.00000 -0.00000 2.85689 R49 2.06188 -0.00000 -0.00000 -0.00000 -0.00000 2.06187 R50 2.64446 0.00000 0.00002 0.00000 0.00002 2.64448 R51 2.86290 -0.00000 -0.00000 0.00000 0.00000 2.86290 R52 2.07571 -0.00000 -0.00000 -0.00000 -0.00000 2.07571 R53 2.07298 -0.00000 0.00000 -0.00000 -0.00000 2.07298 R54 2.07663 0.00000 0.00000 -0.00000 -0.00000 2.07663 R55 2.07312 0.00000 -0.00000 0.00000 0.00000 2.07312 R56 2.07347 0.00000 0.00000 -0.00000 -0.00000 2.07347 R57 2.07790 -0.00000 0.00000 -0.00000 -0.00000 2.07790 R58 2.70640 -0.00000 0.00000 -0.00000 -0.00000 2.70640 R59 2.70449 0.00000 -0.00000 0.00000 -0.00000 2.70449 R60 2.63392 0.00000 -0.00000 0.00000 0.00000 2.63392 R61 2.85843 0.00000 -0.00000 0.00000 0.00000 2.85843 R62 2.06063 0.00000 0.00000 -0.00000 -0.00000 2.06063 R63 2.64983 0.00000 0.00000 -0.00000 -0.00000 2.64983 R64 2.63093 0.00000 -0.00000 0.00000 0.00000 2.63093 R65 2.85279 0.00000 -0.00000 0.00000 0.00000 2.85279 R66 2.06032 0.00000 0.00000 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R85 2.07603 -0.00000 0.00000 -0.00000 -0.00000 2.07603 R86 2.07983 0.00000 0.00000 -0.00000 -0.00000 2.07983 A1 1.86236 -0.00000 -0.00001 0.00001 -0.00000 1.86235 A2 1.89169 0.00000 -0.00001 0.00001 0.00000 1.89169 A3 1.33295 0.00000 0.00001 -0.00000 0.00000 1.33295 A4 1.86236 -0.00000 -0.00001 0.00000 -0.00000 1.86236 A5 1.89169 0.00000 -0.00000 0.00000 -0.00000 1.89168 A6 1.33292 0.00000 0.00000 0.00000 0.00001 1.33293 A7 2.08172 -0.00000 -0.00000 -0.00001 -0.00001 2.08171 A8 2.11616 0.00000 0.00000 0.00001 0.00001 2.11616 A9 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A10 2.08319 0.00000 0.00000 0.00000 0.00000 2.08319 A11 2.14055 -0.00000 -0.00001 -0.00000 -0.00001 2.14054 A12 2.05935 0.00000 0.00001 0.00000 0.00001 2.05936 A13 2.06955 -0.00000 -0.00001 0.00000 -0.00000 2.06955 A14 2.13351 -0.00000 -0.00000 -0.00000 -0.00000 2.13350 A15 2.07998 0.00000 0.00001 -0.00000 0.00001 2.07999 A16 2.05333 0.00000 -0.00000 0.00000 0.00000 2.05333 A17 2.11752 -0.00000 -0.00003 -0.00000 -0.00003 2.11748 A18 2.11234 0.00000 0.00003 0.00000 0.00003 2.11237 A19 2.08011 -0.00000 -0.00001 0.00000 -0.00001 2.08010 A20 2.13473 0.00000 0.00000 -0.00000 0.00000 2.13473 A21 2.06831 0.00000 0.00001 -0.00000 0.00001 2.06832 A22 2.08303 -0.00000 -0.00000 0.00000 -0.00000 2.08302 A23 2.14081 0.00000 0.00001 0.00000 0.00001 2.14082 A24 2.05923 -0.00000 -0.00000 -0.00000 -0.00001 2.05922 A25 1.95540 0.00000 -0.00000 -0.00000 -0.00000 1.95540 A26 1.92455 -0.00000 0.00000 -0.00000 0.00000 1.92455 A27 1.94033 -0.00000 0.00000 -0.00000 -0.00000 1.94033 A28 1.88853 0.00000 0.00000 0.00000 0.00000 1.88854 A29 1.85779 0.00000 0.00000 0.00000 0.00000 1.85779 A30 1.89468 0.00000 -0.00000 0.00000 0.00000 1.89469 A31 1.95931 -0.00000 0.00000 -0.00000 -0.00000 1.95931 A32 1.92513 -0.00000 -0.00000 0.00000 -0.00000 1.92513 A33 1.94935 0.00000 -0.00000 0.00000 0.00000 1.94935 A34 1.88560 0.00000 0.00000 -0.00000 -0.00000 1.88560 A35 1.86339 -0.00000 0.00000 0.00000 0.00000 1.86339 A36 1.87752 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D156 0.00074 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D157 0.02099 -0.00000 -0.00000 0.00001 0.00000 0.02100 D158 -3.11970 -0.00000 0.00000 0.00000 0.00000 -3.11970 D159 1.16767 0.00000 -0.00000 0.00002 0.00001 1.16768 D160 -3.01616 0.00000 -0.00000 0.00002 0.00001 -3.01614 D161 -0.90648 -0.00000 -0.00000 0.00002 0.00001 -0.90647 D162 -1.99563 -0.00000 -0.00000 0.00001 0.00001 -1.99562 D163 0.10373 -0.00000 -0.00000 0.00001 0.00000 0.10373 D164 2.21340 -0.00000 -0.00000 0.00001 0.00000 2.21340 D165 0.03374 0.00000 -0.00001 0.00001 0.00000 0.03375 D166 -3.09343 0.00000 0.00000 0.00001 0.00001 -3.09343 D167 -3.10695 -0.00000 -0.00000 0.00001 0.00000 -3.10695 D168 0.04906 0.00000 0.00000 0.00000 0.00001 0.04907 D169 3.11607 0.00000 0.00001 -0.00001 -0.00000 3.11607 D170 -0.02802 0.00000 0.00000 -0.00000 0.00000 -0.02802 D171 -0.04008 -0.00000 0.00000 -0.00001 -0.00000 -0.04008 D172 3.09902 -0.00000 -0.00000 -0.00000 -0.00000 3.09901 D173 -2.91352 0.00000 -0.00004 0.00005 0.00002 -2.91351 D174 -0.79822 0.00000 -0.00004 0.00005 0.00002 -0.79820 D175 1.27629 0.00000 -0.00004 0.00005 0.00002 1.27630 D176 0.24302 0.00000 -0.00003 0.00005 0.00002 0.24304 D177 2.35832 0.00000 -0.00003 0.00005 0.00002 2.35834 D178 -1.85036 0.00000 -0.00003 0.00005 0.00002 -1.85034 D179 -0.01187 -0.00000 0.00000 -0.00001 -0.00000 -0.01188 D180 3.07006 -0.00000 0.00001 -0.00001 -0.00001 3.07005 D181 3.12724 0.00000 -0.00000 0.00000 -0.00000 3.12724 D182 -0.07401 -0.00000 0.00000 -0.00001 -0.00001 -0.07402 D183 -0.71083 -0.00000 -0.00000 -0.00002 -0.00002 -0.71085 D184 1.36639 -0.00000 -0.00000 -0.00002 -0.00002 1.36637 D185 -2.83152 -0.00000 -0.00001 -0.00002 -0.00002 -2.83155 D186 2.49380 0.00000 -0.00001 -0.00001 -0.00002 2.49378 D187 -1.71217 -0.00000 -0.00001 -0.00001 -0.00002 -1.71219 D188 0.37310 -0.00000 -0.00001 -0.00001 -0.00002 0.37308 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003955 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.397259D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.8548 -DE/DX = 0.0 ! ! R2 R(1,15) 1.8758 -DE/DX = 0.0 ! ! R3 R(1,51) 2.3371 -DE/DX = 0.0 ! ! R4 R(2,27) 1.8548 -DE/DX = 0.0 ! ! R5 R(2,39) 1.8758 -DE/DX = 0.0 ! ! R6 R(2,51) 2.3371 -DE/DX = 0.0 ! ! R7 R(3,4) 1.42 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4195 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R10 R(4,11) 1.5141 -DE/DX = 0.0 ! ! R11 R(5,6) 1.091 -DE/DX = 0.0 ! ! R12 R(5,7) 1.3964 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3988 -DE/DX = 0.0 ! ! R14 R(7,68) 1.5118 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0911 -DE/DX = 0.0 ! ! R16 R(8,10) 1.3994 -DE/DX = 0.0 ! ! R17 R(10,13) 1.515 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0984 -DE/DX = 0.0 ! ! R19 R(11,64) 1.097 -DE/DX = 0.0 ! ! R20 R(11,65) 1.0989 -DE/DX = 0.0 ! ! R21 R(13,14) 1.097 -DE/DX = 0.0 ! ! R22 R(13,54) 1.0972 -DE/DX = 0.0 ! ! R23 R(13,55) 1.0996 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4322 -DE/DX = 0.0 ! ! R25 R(15,22) 1.4312 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3938 -DE/DX = 0.0 ! ! R27 R(16,23) 1.5126 -DE/DX = 0.0 ! ! R28 R(17,18) 1.0904 -DE/DX = 0.0 ! ! R29 R(17,19) 1.4022 -DE/DX = 0.0 ! ! R30 R(19,20) 1.3922 -DE/DX = 0.0 ! ! R31 R(19,76) 1.5096 -DE/DX = 0.0 ! ! R32 R(20,21) 1.0903 -DE/DX = 0.0 ! ! R33 R(20,22) 1.4056 -DE/DX = 0.0 ! ! R34 R(22,25) 1.5143 -DE/DX = 0.0 ! ! R35 R(23,24) 1.098 -DE/DX = 0.0 ! ! R36 R(23,66) 1.0971 -DE/DX = 0.0 ! ! R37 R(23,67) 1.0986 -DE/DX = 0.0 ! ! R38 R(25,26) 1.0932 -DE/DX = 0.0 ! ! R39 R(25,56) 1.0991 -DE/DX = 0.0 ! ! R40 R(25,57) 1.0967 -DE/DX = 0.0 ! ! R41 R(27,28) 1.42 -DE/DX = 0.0 ! ! R42 R(27,34) 1.4195 -DE/DX = 0.0 ! ! R43 R(28,29) 1.4015 -DE/DX = 0.0 ! ! R44 R(28,35) 1.5141 -DE/DX = 0.0 ! ! R45 R(29,30) 1.091 -DE/DX = 0.0 ! ! R46 R(29,31) 1.3964 -DE/DX = 0.0 ! ! R47 R(31,32) 1.3988 -DE/DX = 0.0 ! ! R48 R(31,72) 1.5118 -DE/DX = 0.0 ! ! R49 R(32,33) 1.0911 -DE/DX = 0.0 ! ! R50 R(32,34) 1.3994 -DE/DX = 0.0 ! ! R51 R(34,37) 1.515 -DE/DX = 0.0 ! ! R52 R(35,36) 1.0984 -DE/DX = 0.0 ! ! R53 R(35,58) 1.097 -DE/DX = 0.0 ! ! R54 R(35,59) 1.0989 -DE/DX = 0.0 ! ! R55 R(37,38) 1.097 -DE/DX = 0.0 ! ! R56 R(37,60) 1.0972 -DE/DX = 0.0 ! ! R57 R(37,61) 1.0996 -DE/DX = 0.0 ! ! R58 R(39,40) 1.4322 -DE/DX = 0.0 ! ! R59 R(39,46) 1.4312 -DE/DX = 0.0 ! ! R60 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R61 R(40,47) 1.5126 -DE/DX = 0.0 ! ! R62 R(41,42) 1.0904 -DE/DX = 0.0 ! ! R63 R(41,43) 1.4022 -DE/DX = 0.0 ! ! R64 R(43,44) 1.3922 -DE/DX = 0.0 ! ! R65 R(43,80) 1.5096 -DE/DX = 0.0 ! ! R66 R(44,45) 1.0903 -DE/DX = 0.0 ! ! R67 R(44,46) 1.4056 -DE/DX = 0.0 ! ! R68 R(46,49) 1.5143 -DE/DX = 0.0 ! ! R69 R(47,48) 1.098 -DE/DX = 0.0 ! ! R70 R(47,62) 1.0971 -DE/DX = 0.0 ! ! R71 R(47,63) 1.0986 -DE/DX = 0.0 ! ! R72 R(49,50) 1.0932 -DE/DX = 0.0 ! ! R73 R(49,52) 1.0991 -DE/DX = 0.0 ! ! R74 R(49,53) 1.0967 -DE/DX = 0.0 ! ! R75 R(68,69) 1.1009 -DE/DX = 0.0 ! ! R76 R(68,70) 1.0983 -DE/DX = 0.0 ! ! R77 R(68,71) 1.0975 -DE/DX = 0.0 ! ! R78 R(72,73) 1.1009 -DE/DX = 0.0 ! ! R79 R(72,74) 1.0983 -DE/DX = 0.0 ! ! R80 R(72,75) 1.0975 -DE/DX = 0.0 ! ! R81 R(76,77) 1.1006 -DE/DX = 0.0 ! ! R82 R(76,78) 1.0969 -DE/DX = 0.0 ! ! R83 R(76,79) 1.0986 -DE/DX = 0.0 ! ! R84 R(80,81) 1.0969 -DE/DX = 0.0 ! ! R85 R(80,82) 1.0986 -DE/DX = 0.0 ! ! R86 R(80,83) 1.1006 -DE/DX = 0.0 ! ! A1 A(3,1,15) 106.7051 -DE/DX = 0.0 ! ! A2 A(3,1,51) 108.3857 -DE/DX = 0.0 ! ! A3 A(15,1,51) 76.3723 -DE/DX = 0.0 ! ! A4 A(27,2,39) 106.7053 -DE/DX = 0.0 ! ! A5 A(27,2,51) 108.3858 -DE/DX = 0.0 ! ! A6 A(39,2,51) 76.3707 -DE/DX = 0.0 ! ! A7 A(1,3,4) 119.2739 -DE/DX = 0.0 ! ! A8 A(1,3,10) 121.2468 -DE/DX = 0.0 ! ! A9 A(4,3,10) 118.9447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3578 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.6448 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.992 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5766 -DE/DX = 0.0 ! ! A14 A(4,5,7) 122.2411 -DE/DX = 0.0 ! ! A15 A(6,5,7) 119.174 -DE/DX = 0.0 ! ! A16 A(5,7,8) 117.647 -DE/DX = 0.0 ! ! A17 A(5,7,68) 121.3248 -DE/DX = 0.0 ! ! A18 A(8,7,68) 121.028 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.1815 -DE/DX = 0.0 ! ! A20 A(7,8,10) 122.3111 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.5055 -DE/DX = 0.0 ! ! A22 A(3,10,8) 119.3487 -DE/DX = 0.0 ! ! A23 A(3,10,13) 122.6595 -DE/DX = 0.0 ! ! A24 A(8,10,13) 117.985 -DE/DX = 0.0 ! ! A25 A(4,11,12) 112.0363 -DE/DX = 0.0 ! ! A26 A(4,11,64) 110.2683 -DE/DX = 0.0 ! ! A27 A(4,11,65) 111.1727 -DE/DX = 0.0 ! ! A28 A(12,11,64) 108.205 -DE/DX = 0.0 ! ! A29 A(12,11,65) 106.4437 -DE/DX = 0.0 ! ! A30 A(64,11,65) 108.5574 -DE/DX = 0.0 ! ! A31 A(10,13,14) 112.26 -DE/DX = 0.0 ! ! A32 A(10,13,54) 110.3017 -DE/DX = 0.0 ! ! A33 A(10,13,55) 111.6893 -DE/DX = 0.0 ! ! A34 A(14,13,54) 108.0369 -DE/DX = 0.0 ! ! A35 A(14,13,55) 106.7643 -DE/DX = 0.0 ! ! A36 A(54,13,55) 107.5742 -DE/DX = 0.0 ! ! A37 A(1,15,16) 115.7717 -DE/DX = 0.0 ! ! A38 A(1,15,22) 125.6672 -DE/DX = 0.0 ! ! A39 A(16,15,22) 118.505 -DE/DX = 0.0 ! ! A40 A(15,16,17) 119.6749 -DE/DX = 0.0 ! ! A41 A(15,16,23) 122.1576 -DE/DX = 0.0 ! ! A42 A(17,16,23) 118.1559 -DE/DX = 0.0 ! ! A43 A(16,17,18) 118.5915 -DE/DX = 0.0 ! ! A44 A(16,17,19) 122.2372 -DE/DX = 0.0 ! ! A45 A(18,17,19) 119.1712 -DE/DX = 0.0 ! ! A46 A(17,19,20) 117.8746 -DE/DX = 0.0 ! ! A47 A(17,19,76) 120.6158 -DE/DX = 0.0 ! ! A48 A(20,19,76) 121.5042 -DE/DX = 0.0 ! ! A49 A(19,20,21) 119.1209 -DE/DX = 0.0 ! ! A50 A(19,20,22) 122.6078 -DE/DX = 0.0 ! ! A51 A(21,20,22) 118.2711 -DE/DX = 0.0 ! ! A52 A(15,22,20) 119.027 -DE/DX = 0.0 ! ! A53 A(15,22,25) 124.1433 -DE/DX = 0.0 ! ! A54 A(20,22,25) 116.7334 -DE/DX = 0.0 ! ! A55 A(16,23,24) 111.2997 -DE/DX = 0.0 ! ! A56 A(16,23,66) 110.3155 -DE/DX = 0.0 ! ! A57 A(16,23,67) 110.8864 -DE/DX = 0.0 ! ! A58 A(24,23,66) 108.3307 -DE/DX = 0.0 ! ! A59 A(24,23,67) 106.8811 -DE/DX = 0.0 ! ! A60 A(66,23,67) 109.0171 -DE/DX = 0.0 ! ! A61 A(22,25,26) 113.108 -DE/DX = 0.0 ! ! A62 A(22,25,56) 110.4109 -DE/DX = 0.0 ! ! A63 A(22,25,57) 109.9074 -DE/DX = 0.0 ! ! A64 A(26,25,56) 106.335 -DE/DX = 0.0 ! ! A65 A(26,25,57) 108.5609 -DE/DX = 0.0 ! ! A66 A(56,25,57) 108.3532 -DE/DX = 0.0 ! ! A67 A(2,27,28) 119.2738 -DE/DX = 0.0 ! ! A68 A(2,27,34) 121.2467 -DE/DX = 0.0 ! ! A69 A(28,27,34) 118.9447 -DE/DX = 0.0 ! ! A70 A(27,28,29) 119.3578 -DE/DX = 0.0 ! ! A71 A(27,28,35) 122.6446 -DE/DX = 0.0 ! ! A72 A(29,28,35) 117.9921 -DE/DX = 0.0 ! ! A73 A(28,29,30) 118.5766 -DE/DX = 0.0 ! ! A74 A(28,29,31) 122.241 -DE/DX = 0.0 ! ! A75 A(30,29,31) 119.1741 -DE/DX = 0.0 ! ! A76 A(29,31,32) 117.647 -DE/DX = 0.0 ! ! A77 A(29,31,72) 121.3244 -DE/DX = 0.0 ! ! A78 A(32,31,72) 121.0283 -DE/DX = 0.0 ! ! A79 A(31,32,33) 119.1813 -DE/DX = 0.0 ! ! A80 A(31,32,34) 122.3112 -DE/DX = 0.0 ! ! A81 A(33,32,34) 118.5056 -DE/DX = 0.0 ! ! A82 A(27,34,32) 119.3486 -DE/DX = 0.0 ! ! A83 A(27,34,37) 122.6596 -DE/DX = 0.0 ! ! A84 A(32,34,37) 117.9849 -DE/DX = 0.0 ! ! A85 A(28,35,36) 112.0363 -DE/DX = 0.0 ! ! A86 A(28,35,58) 110.2683 -DE/DX = 0.0 ! ! A87 A(28,35,59) 111.1727 -DE/DX = 0.0 ! ! A88 A(36,35,58) 108.205 -DE/DX = 0.0 ! ! A89 A(36,35,59) 106.4436 -DE/DX = 0.0 ! ! A90 A(58,35,59) 108.5574 -DE/DX = 0.0 ! ! A91 A(34,37,38) 112.2601 -DE/DX = 0.0 ! ! A92 A(34,37,60) 110.3015 -DE/DX = 0.0 ! ! A93 A(34,37,61) 111.6893 -DE/DX = 0.0 ! ! A94 A(38,37,60) 108.037 -DE/DX = 0.0 ! ! A95 A(38,37,61) 106.7643 -DE/DX = 0.0 ! ! A96 A(60,37,61) 107.5743 -DE/DX = 0.0 ! ! A97 A(2,39,40) 115.7716 -DE/DX = 0.0 ! ! A98 A(2,39,46) 125.6673 -DE/DX = 0.0 ! ! A99 A(40,39,46) 118.505 -DE/DX = 0.0 ! ! A100 A(39,40,41) 119.6749 -DE/DX = 0.0 ! ! A101 A(39,40,47) 122.1573 -DE/DX = 0.0 ! ! A102 A(41,40,47) 118.1561 -DE/DX = 0.0 ! ! A103 A(40,41,42) 118.5913 -DE/DX = 0.0 ! ! A104 A(40,41,43) 122.2372 -DE/DX = 0.0 ! ! A105 A(42,41,43) 119.1715 -DE/DX = 0.0 ! ! A106 A(41,43,44) 117.8746 -DE/DX = 0.0 ! ! A107 A(41,43,80) 120.6141 -DE/DX = 0.0 ! ! A108 A(44,43,80) 121.5059 -DE/DX = 0.0 ! ! A109 A(43,44,45) 119.1208 -DE/DX = 0.0 ! ! A110 A(43,44,46) 122.6079 -DE/DX = 0.0 ! ! A111 A(45,44,46) 118.2712 -DE/DX = 0.0 ! ! A112 A(39,46,44) 119.027 -DE/DX = 0.0 ! ! A113 A(39,46,49) 124.1436 -DE/DX = 0.0 ! ! A114 A(44,46,49) 116.7332 -DE/DX = 0.0 ! ! A115 A(40,47,48) 111.2999 -DE/DX = 0.0 ! ! A116 A(40,47,62) 110.3155 -DE/DX = 0.0 ! ! A117 A(40,47,63) 110.8862 -DE/DX = 0.0 ! ! A118 A(48,47,62) 108.3308 -DE/DX = 0.0 ! ! A119 A(48,47,63) 106.8811 -DE/DX = 0.0 ! ! A120 A(62,47,63) 109.0171 -DE/DX = 0.0 ! ! A121 A(46,49,50) 113.1081 -DE/DX = 0.0 ! ! A122 A(46,49,52) 110.4108 -DE/DX = 0.0 ! ! A123 A(46,49,53) 109.9075 -DE/DX = 0.0 ! ! A124 A(50,49,52) 106.335 -DE/DX = 0.0 ! ! A125 A(50,49,53) 108.5609 -DE/DX = 0.0 ! ! A126 A(52,49,53) 108.3531 -DE/DX = 0.0 ! ! A127 A(1,51,2) 96.525 -DE/DX = 0.0 ! ! A128 A(7,68,69) 110.9606 -DE/DX = 0.0 ! ! A129 A(7,68,70) 111.2033 -DE/DX = 0.0 ! ! A130 A(7,68,71) 111.1832 -DE/DX = 0.0 ! ! A131 A(69,68,70) 107.2618 -DE/DX = 0.0 ! ! A132 A(69,68,71) 107.6227 -DE/DX = 0.0 ! ! A133 A(70,68,71) 108.4442 -DE/DX = 0.0 ! ! A134 A(31,72,73) 110.9606 -DE/DX = 0.0 ! ! A135 A(31,72,74) 111.2033 -DE/DX = 0.0 ! ! A136 A(31,72,75) 111.1832 -DE/DX = 0.0 ! ! A137 A(73,72,74) 107.2621 -DE/DX = 0.0 ! ! A138 A(73,72,75) 107.6222 -DE/DX = 0.0 ! ! A139 A(74,72,75) 108.4444 -DE/DX = 0.0 ! ! A140 A(19,76,77) 110.5618 -DE/DX = 0.0 ! ! A141 A(19,76,78) 111.3534 -DE/DX = 0.0 ! ! A142 A(19,76,79) 111.1398 -DE/DX = 0.0 ! ! A143 A(77,76,78) 107.8963 -DE/DX = 0.0 ! ! A144 A(77,76,79) 107.1495 -DE/DX = 0.0 ! ! A145 A(78,76,79) 108.584 -DE/DX = 0.0 ! ! A146 A(43,80,81) 111.3534 -DE/DX = 0.0 ! ! A147 A(43,80,82) 111.1389 -DE/DX = 0.0 ! ! A148 A(43,80,83) 110.563 -DE/DX = 0.0 ! ! A149 A(81,80,82) 108.5819 -DE/DX = 0.0 ! ! A150 A(81,80,83) 107.8994 -DE/DX = 0.0 ! ! A151 A(82,80,83) 107.1483 -DE/DX = 0.0 ! ! D1 D(15,1,3,4) -54.1843 -DE/DX = 0.0 ! ! D2 D(15,1,3,10) 134.2918 -DE/DX = 0.0 ! ! D3 D(51,1,3,4) -135.0079 -DE/DX = 0.0 ! ! D4 D(51,1,3,10) 53.4682 -DE/DX = 0.0 ! ! D5 D(3,1,15,16) 147.3193 -DE/DX = 0.0 ! ! D6 D(3,1,15,22) -35.4569 -DE/DX = 0.0 ! ! D7 D(51,1,15,16) -107.2489 -DE/DX = 0.0 ! ! D8 D(51,1,15,22) 69.9748 -DE/DX = 0.0 ! ! D9 D(3,1,51,2) -161.2272 -DE/DX = 0.0 ! ! D10 D(15,1,51,2) 95.4109 -DE/DX = 0.0 ! ! D11 D(39,2,27,28) -54.1851 -DE/DX = 0.0 ! ! D12 D(39,2,27,34) 134.2917 -DE/DX = 0.0 ! ! D13 D(51,2,27,28) -135.007 -DE/DX = 0.0 ! ! D14 D(51,2,27,34) 53.4698 -DE/DX = 0.0 ! ! D15 D(27,2,39,40) 147.3207 -DE/DX = 0.0 ! ! D16 D(27,2,39,46) -35.4574 -DE/DX = 0.0 ! ! D17 D(51,2,39,40) -107.2479 -DE/DX = 0.0 ! ! D18 D(51,2,39,46) 69.9741 -DE/DX = 0.0 ! ! D19 D(27,2,51,1) -161.2246 -DE/DX = 0.0 ! ! D20 D(39,2,51,1) 95.4137 -DE/DX = 0.0 ! ! D21 D(1,3,4,5) -175.8914 -DE/DX = 0.0 ! ! D22 D(1,3,4,11) 3.2422 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -4.171 -DE/DX = 0.0 ! ! D24 D(10,3,4,11) 174.9626 -DE/DX = 0.0 ! ! D25 D(1,3,10,8) 175.3232 -DE/DX = 0.0 ! ! D26 D(1,3,10,13) -3.6999 -DE/DX = 0.0 ! ! D27 D(4,3,10,8) 3.772 -DE/DX = 0.0 ! ! D28 D(4,3,10,13) -175.2511 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -179.5829 -DE/DX = 0.0 ! ! D30 D(3,4,5,7) 1.4748 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) 1.2433 -DE/DX = 0.0 ! ! D32 D(11,4,5,7) -177.699 -DE/DX = 0.0 ! ! D33 D(3,4,11,12) 74.3315 -DE/DX = 0.0 ! ! D34 D(3,4,11,64) -165.0873 -DE/DX = 0.0 ! ! D35 D(3,4,11,65) -44.6328 -DE/DX = 0.0 ! ! D36 D(5,4,11,12) -106.5238 -DE/DX = 0.0 ! ! D37 D(5,4,11,64) 14.0574 -DE/DX = 0.0 ! ! D38 D(5,4,11,65) 134.512 -DE/DX = 0.0 ! ! D39 D(4,5,7,8) 1.6323 -DE/DX = 0.0 ! ! D40 D(4,5,7,68) -178.5531 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -177.304 -DE/DX = 0.0 ! ! D42 D(6,5,7,68) 2.5107 -DE/DX = 0.0 ! ! D43 D(5,7,8,9) 177.4414 -DE/DX = 0.0 ! ! D44 D(5,7,8,10) -2.0536 -DE/DX = 0.0 ! ! D45 D(68,7,8,9) -2.3738 -DE/DX = 0.0 ! ! D46 D(68,7,8,10) 178.1311 -DE/DX = 0.0 ! ! D47 D(5,7,68,69) 99.1751 -DE/DX = 0.0 ! ! D48 D(5,7,68,70) -141.5205 -DE/DX = 0.0 ! ! D49 D(5,7,68,71) -20.5706 -DE/DX = 0.0 ! ! D50 D(8,7,68,69) -81.0165 -DE/DX = 0.0 ! ! D51 D(8,7,68,70) 38.2879 -DE/DX = 0.0 ! ! D52 D(8,7,68,71) 159.2378 -DE/DX = 0.0 ! ! D53 D(7,8,10,3) -0.6499 -DE/DX = 0.0 ! ! D54 D(7,8,10,13) 178.4188 -DE/DX = 0.0 ! ! D55 D(9,8,10,3) 179.8518 -DE/DX = 0.0 ! ! D56 D(9,8,10,13) -1.0795 -DE/DX = 0.0 ! ! D57 D(3,10,13,14) 45.6966 -DE/DX = 0.0 ! ! D58 D(3,10,13,54) 166.2371 -DE/DX = 0.0 ! ! D59 D(3,10,13,55) -74.1848 -DE/DX = 0.0 ! ! D60 D(8,10,13,14) -133.3391 -DE/DX = 0.0 ! ! D61 D(8,10,13,54) -12.7986 -DE/DX = 0.0 ! ! D62 D(8,10,13,55) 106.7795 -DE/DX = 0.0 ! ! D63 D(1,15,16,17) 175.0898 -DE/DX = 0.0 ! ! D64 D(1,15,16,23) -6.173 -DE/DX = 0.0 ! ! D65 D(22,15,16,17) -2.3438 -DE/DX = 0.0 ! ! D66 D(22,15,16,23) 176.3934 -DE/DX = 0.0 ! ! D67 D(1,15,22,20) -174.512 -DE/DX = 0.0 ! ! D68 D(1,15,22,25) 9.1774 -DE/DX = 0.0 ! ! D69 D(16,15,22,20) 2.643 -DE/DX = 0.0 ! ! D70 D(16,15,22,25) -173.6676 -DE/DX = 0.0 ! ! D71 D(15,16,17,18) 179.9897 -DE/DX = 0.0 ! ! D72 D(15,16,17,19) 0.0414 -DE/DX = 0.0 ! ! D73 D(23,16,17,18) 1.2023 -DE/DX = 0.0 ! ! D74 D(23,16,17,19) -178.7461 -DE/DX = 0.0 ! ! D75 D(15,16,23,24) 66.9035 -DE/DX = 0.0 ! ! D76 D(15,16,23,66) -172.8123 -DE/DX = 0.0 ! ! D77 D(15,16,23,67) -51.9368 -DE/DX = 0.0 ! ! D78 D(17,16,23,24) -114.3409 -DE/DX = 0.0 ! ! D79 D(17,16,23,66) 5.9433 -DE/DX = 0.0 ! ! D80 D(17,16,23,67) 126.8188 -DE/DX = 0.0 ! ! D81 D(16,17,19,20) 1.9348 -DE/DX = 0.0 ! ! D82 D(16,17,19,76) -177.2339 -DE/DX = 0.0 ! ! D83 D(18,17,19,20) -178.0133 -DE/DX = 0.0 ! ! D84 D(18,17,19,76) 2.8181 -DE/DX = 0.0 ! ! D85 D(17,19,20,21) 178.5352 -DE/DX = 0.0 ! ! D86 D(17,19,20,22) -1.6069 -DE/DX = 0.0 ! ! D87 D(76,19,20,21) -2.3039 -DE/DX = 0.0 ! ! D88 D(76,19,20,22) 177.554 -DE/DX = 0.0 ! ! D89 D(17,19,76,77) 73.2377 -DE/DX = 0.0 ! ! D90 D(17,19,76,78) -166.8251 -DE/DX = 0.0 ! ! D91 D(17,19,76,79) -45.6239 -DE/DX = 0.0 ! ! D92 D(20,19,76,77) -105.9003 -DE/DX = 0.0 ! ! D93 D(20,19,76,78) 14.0368 -DE/DX = 0.0 ! ! D94 D(20,19,76,79) 135.2381 -DE/DX = 0.0 ! ! D95 D(19,20,22,15) -0.68 -DE/DX = 0.0 ! ! D96 D(19,20,22,25) 175.9014 -DE/DX = 0.0 ! ! D97 D(21,20,22,15) 179.1791 -DE/DX = 0.0 ! ! D98 D(21,20,22,25) -4.2396 -DE/DX = 0.0 ! ! D99 D(15,22,25,26) -40.7287 -DE/DX = 0.0 ! ! D100 D(15,22,25,56) 78.2873 -DE/DX = 0.0 ! ! D101 D(15,22,25,57) -162.2355 -DE/DX = 0.0 ! ! D102 D(20,22,25,26) 142.8834 -DE/DX = 0.0 ! ! D103 D(20,22,25,56) -98.1007 -DE/DX = 0.0 ! ! D104 D(20,22,25,57) 21.3765 -DE/DX = 0.0 ! ! D105 D(2,27,28,29) -175.8904 -DE/DX = 0.0 ! ! D106 D(2,27,28,35) 3.2431 -DE/DX = 0.0 ! ! D107 D(34,27,28,29) -4.1707 -DE/DX = 0.0 ! ! D108 D(34,27,28,35) 174.9628 -DE/DX = 0.0 ! ! D109 D(2,27,34,32) 175.3221 -DE/DX = 0.0 ! ! D110 D(2,27,34,37) -3.701 -DE/DX = 0.0 ! ! D111 D(28,27,34,32) 3.7717 -DE/DX = 0.0 ! ! D112 D(28,27,34,37) -175.2514 -DE/DX = 0.0 ! ! D113 D(27,28,29,30) -179.5832 -DE/DX = 0.0 ! ! D114 D(27,28,29,31) 1.4747 -DE/DX = 0.0 ! ! D115 D(35,28,29,30) 1.2432 -DE/DX = 0.0 ! ! D116 D(35,28,29,31) -177.699 -DE/DX = 0.0 ! ! D117 D(27,28,35,36) 74.3304 -DE/DX = 0.0 ! ! D118 D(27,28,35,58) -165.0884 -DE/DX = 0.0 ! ! D119 D(27,28,35,59) -44.6338 -DE/DX = 0.0 ! ! D120 D(29,28,35,36) -106.5249 -DE/DX = 0.0 ! ! D121 D(29,28,35,58) 14.0563 -DE/DX = 0.0 ! ! D122 D(29,28,35,59) 134.5109 -DE/DX = 0.0 ! ! D123 D(28,29,31,32) 1.6322 -DE/DX = 0.0 ! ! D124 D(28,29,31,72) -178.5525 -DE/DX = 0.0 ! ! D125 D(30,29,31,32) -177.3039 -DE/DX = 0.0 ! ! D126 D(30,29,31,72) 2.5114 -DE/DX = 0.0 ! ! D127 D(29,31,32,33) 177.4415 -DE/DX = 0.0 ! ! D128 D(29,31,32,34) -2.0536 -DE/DX = 0.0 ! ! D129 D(72,31,32,33) -2.3744 -DE/DX = 0.0 ! ! D130 D(72,31,32,34) 178.1306 -DE/DX = 0.0 ! ! D131 D(29,31,72,73) 99.1496 -DE/DX = 0.0 ! ! D132 D(29,31,72,74) -141.5456 -DE/DX = 0.0 ! ! D133 D(29,31,72,75) -20.5954 -DE/DX = 0.0 ! ! D134 D(32,31,72,73) -81.0414 -DE/DX = 0.0 ! ! D135 D(32,31,72,74) 38.2635 -DE/DX = 0.0 ! ! D136 D(32,31,72,75) 159.2137 -DE/DX = 0.0 ! ! D137 D(31,32,34,27) -0.6498 -DE/DX = 0.0 ! ! D138 D(31,32,34,37) 178.4189 -DE/DX = 0.0 ! ! D139 D(33,32,34,27) 179.8519 -DE/DX = 0.0 ! ! D140 D(33,32,34,37) -1.0794 -DE/DX = 0.0 ! ! D141 D(27,34,37,38) 45.6989 -DE/DX = 0.0 ! ! D142 D(27,34,37,60) 166.2394 -DE/DX = 0.0 ! ! D143 D(27,34,37,61) -74.1826 -DE/DX = 0.0 ! ! D144 D(32,34,37,38) -133.3368 -DE/DX = 0.0 ! ! D145 D(32,34,37,60) -12.7964 -DE/DX = 0.0 ! ! D146 D(32,34,37,61) 106.7817 -DE/DX = 0.0 ! ! D147 D(2,39,40,41) 175.0882 -DE/DX = 0.0 ! ! D148 D(2,39,40,47) -6.174 -DE/DX = 0.0 ! ! D149 D(46,39,40,41) -2.3437 -DE/DX = 0.0 ! ! D150 D(46,39,40,47) 176.3941 -DE/DX = 0.0 ! ! D151 D(2,39,46,44) -174.5104 -DE/DX = 0.0 ! ! D152 D(2,39,46,49) 9.1785 -DE/DX = 0.0 ! ! D153 D(40,39,46,44) 2.6427 -DE/DX = 0.0 ! ! D154 D(40,39,46,49) -173.6684 -DE/DX = 0.0 ! ! D155 D(39,40,41,42) 179.9908 -DE/DX = 0.0 ! ! D156 D(39,40,41,43) 0.0421 -DE/DX = 0.0 ! ! D157 D(47,40,41,42) 1.2028 -DE/DX = 0.0 ! ! D158 D(47,40,41,43) -178.7459 -DE/DX = 0.0 ! ! D159 D(39,40,47,48) 66.9026 -DE/DX = 0.0 ! ! D160 D(39,40,47,62) -172.813 -DE/DX = 0.0 ! ! D161 D(39,40,47,63) -51.9377 -DE/DX = 0.0 ! ! D162 D(41,40,47,48) -114.3412 -DE/DX = 0.0 ! ! D163 D(41,40,47,62) 5.9431 -DE/DX = 0.0 ! ! D164 D(41,40,47,63) 126.8184 -DE/DX = 0.0 ! ! D165 D(40,41,43,44) 1.9334 -DE/DX = 0.0 ! ! D166 D(40,41,43,80) -177.2406 -DE/DX = 0.0 ! ! D167 D(42,41,43,44) -178.015 -DE/DX = 0.0 ! ! D168 D(42,41,43,80) 2.811 -DE/DX = 0.0 ! ! D169 D(41,43,44,45) 178.5375 -DE/DX = 0.0 ! ! D170 D(41,43,44,46) -1.6057 -DE/DX = 0.0 ! ! D171 D(80,43,44,45) -2.2963 -DE/DX = 0.0 ! ! D172 D(80,43,44,46) 177.5606 -DE/DX = 0.0 ! ! D173 D(41,43,80,81) -166.9324 -DE/DX = 0.0 ! ! D174 D(41,43,80,82) -45.7345 -DE/DX = 0.0 ! ! D175 D(41,43,80,83) 73.1258 -DE/DX = 0.0 ! ! D176 D(44,43,80,81) 13.924 -DE/DX = 0.0 ! ! D177 D(44,43,80,82) 135.1219 -DE/DX = 0.0 ! ! D178 D(44,43,80,83) -106.0178 -DE/DX = 0.0 ! ! D179 D(43,44,46,39) -0.6804 -DE/DX = 0.0 ! ! D180 D(43,44,46,49) 175.9015 -DE/DX = 0.0 ! ! D181 D(45,44,46,39) 179.1777 -DE/DX = 0.0 ! ! D182 D(45,44,46,49) -4.2405 -DE/DX = 0.0 ! ! D183 D(39,46,49,50) -40.7275 -DE/DX = 0.0 ! ! D184 D(39,46,49,52) 78.2885 -DE/DX = 0.0 ! ! D185 D(39,46,49,53) -162.2344 -DE/DX = 0.0 ! ! D186 D(44,46,49,50) 142.884 -DE/DX = 0.0 ! ! D187 D(44,46,49,52) -98.1 -DE/DX = 0.0 ! ! D188 D(44,46,49,53) 21.3771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 82 0.499 Angstoms. Leave Link 103 at Fri Jul 1 01:09:18 2016, MaxMem= 2147483648 cpu: 15.0 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l202.exe) Stoichiometry C36H44P2Si Framework group C1[X(C36H44P2Si)] Deg. of freedom 243 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.77D-15 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.732100 0.202906 0.958633 2 15 0 1.732102 -0.202930 0.958628 3 6 0 -3.333480 -0.179825 0.104569 4 6 0 -4.455566 0.662462 0.323113 5 6 0 -5.688954 0.326846 -0.251664 6 1 0 -6.540903 0.986621 -0.081187 7 6 0 -5.865717 -0.830161 -1.013232 8 6 0 -4.766824 -1.682434 -1.163570 9 1 0 -4.888193 -2.614217 -1.718139 10 6 0 -3.512237 -1.388732 -0.617644 11 6 0 -4.385033 1.912400 1.174768 12 1 0 -3.859045 2.730145 0.663737 13 6 0 -2.399459 -2.398769 -0.809276 14 1 0 -1.854043 -2.597805 0.121542 15 6 0 -1.307035 1.980410 0.536085 16 6 0 -0.612278 2.712878 1.551902 17 6 0 -0.165894 4.006388 1.286769 18 1 0 0.360947 4.548036 2.072971 19 6 0 -0.372873 4.629880 0.047963 20 6 0 -1.085284 3.929982 -0.922055 21 1 0 -1.278852 4.404968 -1.884143 22 6 0 -1.567254 2.626010 -0.714394 23 6 0 -0.364277 2.140647 2.929962 24 1 0 0.328697 1.289888 2.889770 25 6 0 -2.407051 2.025687 -1.822298 26 1 0 -2.227955 0.956735 -1.965282 27 6 0 3.333468 0.179836 0.104557 28 6 0 4.455575 -0.662427 0.323097 29 6 0 5.688957 -0.326776 -0.251667 30 1 0 6.540921 -0.986530 -0.081190 31 6 0 5.865696 0.830246 -1.013222 32 6 0 4.766783 1.682492 -1.163560 33 1 0 4.888135 2.614281 -1.718119 34 6 0 3.512198 1.388753 -0.617645 35 6 0 4.385064 -1.912376 1.174738 36 1 0 3.859082 -2.730121 0.663703 37 6 0 2.399396 2.398763 -0.809280 38 1 0 1.853993 2.597810 0.121543 39 6 0 1.307057 -1.980437 0.536068 40 6 0 0.612288 -2.712916 1.551879 41 6 0 0.165889 -4.006410 1.286730 42 1 0 -0.360972 -4.548053 2.072922 43 6 0 0.372874 -4.629895 0.047914 44 6 0 1.085277 -3.929991 -0.922095 45 1 0 1.278815 -4.404958 -1.884197 46 6 0 1.567264 -2.626021 -0.714418 47 6 0 0.364287 -2.140692 2.929943 48 1 0 -0.328669 -1.289917 2.889756 49 6 0 2.407050 -2.025691 -1.822326 50 1 0 2.227972 -0.956734 -1.965286 51 14 0 -0.000005 -0.000049 -0.597219 52 1 0 3.476681 -2.131979 -1.593049 53 1 0 2.203396 -2.543255 -2.767559 54 1 0 -2.807243 -3.349838 -1.174108 55 1 0 -1.657928 -2.052051 -1.543438 56 1 0 -3.476679 2.131949 -1.593000 57 1 0 -2.203422 2.543271 -2.767525 58 1 0 5.395224 -2.258656 1.425767 59 1 0 3.837099 -1.725826 2.108829 60 1 0 2.807159 3.349832 -1.174140 61 1 0 1.657860 2.052016 -1.543421 62 1 0 -0.066250 -2.905597 3.588188 63 1 0 1.298389 -1.770606 3.374286 64 1 0 -5.395187 2.258688 1.425809 65 1 0 -3.837063 1.725832 2.108852 66 1 0 0.066241 2.905555 3.588218 67 1 0 -1.298373 1.770536 3.374297 68 6 0 -7.197330 -1.155703 -1.650708 69 1 0 -7.205064 -0.870704 -2.714072 70 1 0 -7.409304 -2.232210 -1.600258 71 1 0 -8.015905 -0.617077 -1.156387 72 6 0 7.197304 1.155814 -1.650694 73 1 0 7.205199 0.870411 -2.713949 74 1 0 7.409059 2.232381 -1.600627 75 1 0 8.015940 0.617533 -1.156096 76 6 0 0.180279 6.008561 -0.220806 77 1 0 1.271624 5.967371 -0.357206 78 1 0 -0.256553 6.444372 -1.127696 79 1 0 -0.015505 6.685276 0.622167 80 6 0 -0.180184 -6.008630 -0.220781 81 1 0 0.255226 -6.443666 -1.128724 82 1 0 0.017425 -6.685823 0.621392 83 1 0 -1.271790 -5.967835 -0.355150 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1121273 0.0719898 0.0513150 Leave Link 202 at Fri Jul 1 01:09:18 2016, MaxMem= 2147483648 cpu: 0.1 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.24549 -76.24549 -65.37900 -9.91944 -9.91943 Alpha occ. eigenvalues -- -9.91813 -9.91813 -9.91457 -9.91457 -9.91184 Alpha occ. eigenvalues -- -9.91184 -9.90335 -9.90335 -9.90313 -9.90313 Alpha occ. eigenvalues -- -9.90046 -9.90046 -9.90042 -9.90042 -9.89892 Alpha occ. eigenvalues -- -9.89892 -9.89506 -9.89506 -9.89466 -9.89466 Alpha occ. eigenvalues -- -9.89249 -9.89249 -9.88756 -9.88755 -9.88633 Alpha occ. eigenvalues -- -9.88633 -9.88593 -9.88593 -9.88511 -9.88511 Alpha occ. eigenvalues -- -9.88500 -9.88500 -9.88460 -9.88460 -6.31878 Alpha occ. eigenvalues -- -6.31878 -5.08341 -4.54365 -4.54365 -4.54152 Alpha occ. eigenvalues -- -4.54152 -4.53859 -4.53859 -3.50371 -3.49732 Alpha occ. eigenvalues -- -3.49562 -0.78821 -0.78763 -0.77654 -0.77634 Alpha occ. eigenvalues -- -0.71672 -0.71561 -0.71121 -0.71084 -0.70267 Alpha occ. eigenvalues -- -0.70259 -0.70166 -0.70160 -0.63613 -0.63346 Alpha occ. eigenvalues -- -0.63161 -0.63014 -0.62682 -0.62677 -0.61297 Alpha occ. eigenvalues -- -0.61286 -0.60968 -0.60908 -0.60486 -0.60454 Alpha occ. eigenvalues -- -0.55328 -0.54294 -0.51667 -0.51644 -0.50947 Alpha occ. eigenvalues -- -0.50931 -0.50833 -0.50826 -0.49088 -0.48378 Alpha occ. eigenvalues -- -0.43570 -0.43511 -0.43457 -0.43054 -0.43035 Alpha occ. eigenvalues -- -0.42381 -0.41385 -0.40301 -0.38857 -0.38841 Alpha occ. eigenvalues -- -0.38203 -0.38159 -0.37890 -0.37792 -0.37576 Alpha occ. eigenvalues -- -0.37306 -0.37163 -0.36991 -0.36746 -0.36484 Alpha occ. eigenvalues -- -0.36467 -0.36092 -0.35778 -0.35686 -0.35386 Alpha occ. eigenvalues -- -0.35319 -0.35202 -0.35107 -0.35045 -0.35001 Alpha occ. eigenvalues -- -0.34960 -0.34787 -0.34711 -0.34551 -0.34427 Alpha occ. eigenvalues -- -0.34130 -0.34113 -0.33315 -0.32933 -0.32147 Alpha occ. eigenvalues -- -0.31983 -0.31536 -0.31517 -0.30894 -0.30392 Alpha occ. eigenvalues -- -0.30232 -0.29647 -0.29618 -0.29430 -0.28833 Alpha occ. eigenvalues -- -0.28832 -0.28761 -0.28446 -0.27454 -0.27222 Alpha occ. eigenvalues -- -0.23986 -0.23846 -0.22531 -0.21709 -0.21582 Alpha occ. eigenvalues -- -0.21248 -0.20889 -0.20324 -0.20261 -0.19907 Alpha occ. eigenvalues -- -0.17674 -0.15044 Alpha virt. eigenvalues -- -0.08163 -0.04343 -0.04287 -0.03545 -0.03020 Alpha virt. eigenvalues -- -0.02968 -0.02307 -0.02213 -0.01118 -0.00630 Alpha virt. eigenvalues -- -0.00354 0.02297 0.02483 0.02802 0.03538 Alpha virt. eigenvalues -- 0.03863 0.04283 0.04454 0.04796 0.05385 Alpha virt. eigenvalues -- 0.05759 0.05762 0.06187 0.06485 0.06505 Alpha virt. eigenvalues -- 0.06793 0.07265 0.07291 0.07592 0.07637 Alpha virt. eigenvalues -- 0.07701 0.08168 0.08611 0.09116 0.09417 Alpha virt. eigenvalues -- 0.09695 0.10026 0.10058 0.10127 0.10381 Alpha virt. eigenvalues -- 0.11003 0.11047 0.11307 0.11588 0.11637 Alpha virt. eigenvalues -- 0.12267 0.12565 0.12877 0.12930 0.13033 Alpha virt. eigenvalues -- 0.13272 0.13487 0.13715 0.14277 0.14846 Alpha virt. eigenvalues -- 0.15486 0.15505 0.15880 0.16160 0.16660 Alpha virt. eigenvalues -- 0.16875 0.17162 0.17523 0.17772 0.17932 Alpha virt. eigenvalues -- 0.18185 0.18276 0.18643 0.18982 0.19178 Alpha virt. eigenvalues -- 0.19428 0.19812 0.19928 0.20048 0.20732 Alpha virt. eigenvalues -- 0.20821 0.20887 0.20980 0.21744 0.22780 Alpha virt. eigenvalues -- 0.23795 0.24027 0.24418 0.24692 0.24862 Alpha virt. eigenvalues -- 0.25254 0.25410 0.25561 0.25809 0.25854 Alpha virt. eigenvalues -- 0.26524 0.26906 0.27021 0.27331 0.27401 Alpha virt. eigenvalues -- 0.27465 0.27891 0.28276 0.28357 0.28459 Alpha virt. eigenvalues -- 0.28788 0.28913 0.29176 0.29390 0.29740 Alpha virt. eigenvalues -- 0.29898 0.30016 0.30347 0.30365 0.30692 Alpha virt. eigenvalues -- 0.30765 0.31389 0.31556 0.31609 0.31827 Alpha virt. eigenvalues -- 0.31844 0.32599 0.32766 0.32783 0.33070 Alpha virt. eigenvalues -- 0.33293 0.33481 0.34131 0.34136 0.34334 Alpha virt. eigenvalues -- 0.35422 0.35647 0.36192 0.36553 0.36719 Alpha virt. eigenvalues -- 0.37300 0.37432 0.37607 0.38023 0.38501 Alpha virt. eigenvalues -- 0.38846 0.39199 0.39661 0.39679 0.40468 Alpha virt. eigenvalues -- 0.40703 0.40720 0.40775 0.41006 0.41398 Alpha virt. eigenvalues -- 0.41594 0.41721 0.42061 0.42299 0.43015 Alpha virt. eigenvalues -- 0.43292 0.43652 0.43727 0.44151 0.44472 Alpha virt. eigenvalues -- 0.44836 0.45020 0.45072 0.45521 0.45547 Alpha virt. eigenvalues -- 0.45825 0.45961 0.46531 0.46694 0.46927 Alpha virt. eigenvalues -- 0.47354 0.47389 0.48259 0.48317 0.48739 Alpha virt. eigenvalues -- 0.49044 0.49152 0.49453 0.49560 0.49654 Alpha virt. eigenvalues -- 0.50139 0.50363 0.50520 0.50938 0.51047 Alpha virt. eigenvalues -- 0.51131 0.51618 0.51773 0.51905 0.51968 Alpha virt. eigenvalues -- 0.52315 0.52430 0.52439 0.52738 0.52787 Alpha virt. eigenvalues -- 0.52996 0.53143 0.53460 0.53703 0.54307 Alpha virt. eigenvalues -- 0.54387 0.54469 0.54792 0.55023 0.55072 Alpha virt. eigenvalues -- 0.55441 0.55478 0.55832 0.56029 0.56363 Alpha virt. eigenvalues -- 0.56402 0.56627 0.56886 0.57000 0.57282 Alpha virt. eigenvalues -- 0.57332 0.57407 0.57837 0.57879 0.58014 Alpha virt. eigenvalues -- 0.58918 0.59138 0.59485 0.59708 0.59711 Alpha virt. eigenvalues -- 0.60035 0.60036 0.60556 0.60672 0.60673 Alpha virt. eigenvalues -- 0.61119 0.61547 0.61740 0.62045 0.62428 Alpha virt. eigenvalues -- 0.62560 0.63028 0.63445 0.63580 0.63613 Alpha virt. eigenvalues -- 0.63996 0.64066 0.64225 0.64524 0.64873 Alpha virt. eigenvalues -- 0.65252 0.65859 0.66082 0.66337 0.66653 Alpha virt. eigenvalues -- 0.67078 0.67571 0.67838 0.67971 0.68303 Alpha virt. eigenvalues -- 0.68712 0.68905 0.69208 0.69216 0.69470 Alpha virt. eigenvalues -- 0.70291 0.70474 0.70854 0.71252 0.71766 Alpha virt. eigenvalues -- 0.72067 0.72180 0.72661 0.72676 0.73547 Alpha virt. eigenvalues -- 0.73614 0.73684 0.73827 0.74224 0.74231 Alpha virt. eigenvalues -- 0.75002 0.75338 0.75739 0.75799 0.76313 Alpha virt. eigenvalues -- 0.76569 0.76873 0.77005 0.77340 0.77625 Alpha virt. eigenvalues -- 0.77696 0.78203 0.78466 0.78524 0.79265 Alpha virt. eigenvalues -- 0.79523 0.79808 0.80111 0.80150 0.80867 Alpha virt. eigenvalues -- 0.80914 0.81391 0.81539 0.82219 0.82441 Alpha virt. eigenvalues -- 0.82572 0.82836 0.83449 0.83866 0.83999 Alpha virt. eigenvalues -- 0.84567 0.84584 0.85159 0.85459 0.86499 Alpha virt. eigenvalues -- 0.86714 0.86892 0.88000 0.88099 0.88123 Alpha virt. eigenvalues -- 0.89049 0.89394 0.89481 0.90080 0.90730 Alpha virt. eigenvalues -- 0.91348 0.91752 0.91914 0.92181 0.92640 Alpha virt. eigenvalues -- 0.93165 0.93222 0.93315 0.94127 0.94297 Alpha virt. eigenvalues -- 0.94484 0.94898 0.95120 0.95691 0.96074 Alpha virt. eigenvalues -- 0.96150 0.96370 0.96930 0.97881 0.97915 Alpha virt. eigenvalues -- 0.97948 0.98121 0.98533 0.99037 0.99116 Alpha virt. eigenvalues -- 0.99393 0.99999 1.00062 1.00143 1.01021 Alpha virt. eigenvalues -- 1.01604 1.01645 1.02356 1.02543 1.02983 Alpha virt. eigenvalues -- 1.02985 1.03721 1.04007 1.04322 1.04607 Alpha virt. eigenvalues -- 1.05286 1.05682 1.05921 1.07060 1.07368 Alpha virt. eigenvalues -- 1.07612 1.08335 1.08847 1.09171 1.09546 Alpha virt. eigenvalues -- 1.09680 1.10266 1.10392 1.10614 1.10664 Alpha virt. eigenvalues -- 1.11527 1.11713 1.12146 1.12546 1.12929 Alpha virt. eigenvalues -- 1.13497 1.13602 1.14440 1.14888 1.14998 Alpha virt. eigenvalues -- 1.15693 1.16508 1.16666 1.16789 1.17068 Alpha virt. eigenvalues -- 1.17428 1.17468 1.17976 1.17981 1.18556 Alpha virt. eigenvalues -- 1.18747 1.19031 1.19567 1.19699 1.20107 Alpha virt. eigenvalues -- 1.20449 1.20578 1.21114 1.21184 1.21384 Alpha virt. eigenvalues -- 1.21883 1.22510 1.22862 1.22891 1.23497 Alpha virt. eigenvalues -- 1.24094 1.24530 1.24602 1.25519 1.25661 Alpha virt. eigenvalues -- 1.26887 1.26905 1.27148 1.27901 1.28101 Alpha virt. eigenvalues -- 1.28320 1.28437 1.28601 1.29210 1.29239 Alpha virt. eigenvalues -- 1.29586 1.29820 1.30004 1.30051 1.31170 Alpha virt. eigenvalues -- 1.31266 1.31765 1.32380 1.32786 1.33150 Alpha virt. eigenvalues -- 1.33480 1.33553 1.34037 1.34261 1.34724 Alpha virt. eigenvalues -- 1.35259 1.35512 1.36672 1.36797 1.36868 Alpha virt. eigenvalues -- 1.37612 1.38215 1.38618 1.38756 1.38861 Alpha virt. eigenvalues -- 1.39741 1.39985 1.40145 1.40437 1.40820 Alpha virt. eigenvalues -- 1.41549 1.41566 1.42437 1.42678 1.43027 Alpha virt. eigenvalues -- 1.43067 1.45501 1.46190 1.46258 1.47201 Alpha virt. eigenvalues -- 1.48204 1.48393 1.49222 1.49338 1.50925 Alpha virt. eigenvalues -- 1.51844 1.52493 1.53264 1.54302 1.54534 Alpha virt. eigenvalues -- 1.54888 1.56001 1.58246 1.58524 1.58897 Alpha virt. eigenvalues -- 1.59083 1.59871 1.59981 1.60702 1.61177 Alpha virt. eigenvalues -- 1.61523 1.61788 1.62262 1.62341 1.63971 Alpha virt. eigenvalues -- 1.64033 1.64747 1.65494 1.66343 1.66592 Alpha virt. eigenvalues -- 1.66727 1.67224 1.68329 1.68502 1.68860 Alpha virt. eigenvalues -- 1.70008 1.70492 1.71487 1.71664 1.72138 Alpha virt. eigenvalues -- 1.73389 1.73728 1.73811 1.73849 1.74712 Alpha virt. eigenvalues -- 1.74870 1.75700 1.76116 1.76377 1.77227 Alpha virt. eigenvalues -- 1.77835 1.77887 1.78481 1.78851 1.78953 Alpha virt. eigenvalues -- 1.79237 1.79602 1.80016 1.81334 1.81378 Alpha virt. eigenvalues -- 1.82094 1.82354 1.82652 1.83587 1.83885 Alpha virt. eigenvalues -- 1.84652 1.84692 1.85189 1.85725 1.85754 Alpha virt. eigenvalues -- 1.86311 1.87035 1.88343 1.88516 1.88883 Alpha virt. eigenvalues -- 1.88996 1.89469 1.89608 1.90181 1.90192 Alpha virt. eigenvalues -- 1.91063 1.91210 1.91653 1.92005 1.92047 Alpha virt. eigenvalues -- 1.92656 1.94523 1.95142 1.95206 1.96078 Alpha virt. eigenvalues -- 1.97155 1.97359 1.97650 1.97798 1.98196 Alpha virt. eigenvalues -- 1.98559 1.99556 2.00286 2.00414 2.03718 Alpha virt. eigenvalues -- 2.07456 2.07516 2.08834 2.09318 2.09610 Alpha virt. eigenvalues -- 2.09744 2.10623 2.10871 2.12076 2.12337 Alpha virt. eigenvalues -- 2.12816 2.13451 2.13665 2.14121 2.14516 Alpha virt. eigenvalues -- 2.14803 2.14842 2.15009 2.15402 2.16020 Alpha virt. eigenvalues -- 2.16396 2.16399 2.16988 2.17778 2.17879 Alpha virt. eigenvalues -- 2.18820 2.18889 2.19115 2.19499 2.19567 Alpha virt. eigenvalues -- 2.19736 2.20072 2.20615 2.20984 2.21234 Alpha virt. eigenvalues -- 2.21477 2.21684 2.22558 2.23382 2.23914 Alpha virt. eigenvalues -- 2.24521 2.25258 2.25964 2.26010 2.26354 Alpha virt. eigenvalues -- 2.26363 2.27497 2.27589 2.27788 2.27973 Alpha virt. eigenvalues -- 2.28134 2.28636 2.28740 2.29505 2.29715 Alpha virt. eigenvalues -- 2.29983 2.30801 2.30874 2.32111 2.33390 Alpha virt. eigenvalues -- 2.34226 2.34273 2.34515 2.35530 2.36003 Alpha virt. eigenvalues -- 2.36640 2.36805 2.37123 2.38127 2.38433 Alpha virt. eigenvalues -- 2.38889 2.39305 2.39921 2.40339 2.40831 Alpha virt. eigenvalues -- 2.41121 2.41378 2.41520 2.46120 2.46650 Alpha virt. eigenvalues -- 2.46873 2.47020 2.47800 2.48167 2.48375 Alpha virt. eigenvalues -- 2.49143 2.50376 2.50390 2.50890 2.51397 Alpha virt. eigenvalues -- 2.51409 2.51870 2.52665 2.53264 2.53293 Alpha virt. eigenvalues -- 2.53590 2.54276 2.54558 2.54660 2.55216 Alpha virt. eigenvalues -- 2.55967 2.56832 2.57097 2.57953 2.59138 Alpha virt. eigenvalues -- 2.61141 2.61323 2.62169 2.63694 2.63975 Alpha virt. eigenvalues -- 2.64272 2.64464 2.65666 2.66071 2.66637 Alpha virt. eigenvalues -- 2.68435 2.68577 2.70266 2.70578 2.70660 Alpha virt. eigenvalues -- 2.71144 2.71305 2.72932 2.73319 2.73865 Alpha virt. eigenvalues -- 2.75696 2.77224 2.79292 2.79849 2.80058 Alpha virt. eigenvalues -- 2.80585 2.81493 2.81520 2.81832 2.82568 Alpha virt. eigenvalues -- 2.82674 2.83724 2.83736 2.84909 2.85090 Alpha virt. eigenvalues -- 2.86459 2.87093 2.87458 2.87516 2.87644 Alpha virt. eigenvalues -- 2.88145 2.89445 2.89694 2.90274 2.91342 Alpha virt. eigenvalues -- 2.92321 2.92728 2.94655 2.95615 2.97862 Alpha virt. eigenvalues -- 2.97872 2.98490 2.99413 2.99871 3.00099 Alpha virt. eigenvalues -- 3.00531 3.02238 3.02962 3.03535 3.04193 Alpha virt. eigenvalues -- 3.04420 3.04897 3.06332 3.06472 3.06483 Alpha virt. eigenvalues -- 3.07028 3.07346 3.08220 3.08630 3.08965 Alpha virt. eigenvalues -- 3.09155 3.09678 3.10255 3.10660 3.11129 Alpha virt. eigenvalues -- 3.11286 3.11664 3.12021 3.13001 3.13093 Alpha virt. eigenvalues -- 3.13829 3.14000 3.14599 3.14729 3.15496 Alpha virt. eigenvalues -- 3.16025 3.16286 3.17081 3.17105 3.17549 Alpha virt. eigenvalues -- 3.18004 3.18912 3.19432 3.20464 3.20911 Alpha virt. eigenvalues -- 3.21117 3.21696 3.21983 3.22321 3.22981 Alpha virt. eigenvalues -- 3.23160 3.23749 3.24655 3.25250 3.25764 Alpha virt. eigenvalues -- 3.26587 3.26798 3.27096 3.27954 3.28587 Alpha virt. eigenvalues -- 3.28592 3.29105 3.29124 3.29382 3.29570 Alpha virt. eigenvalues -- 3.30391 3.30994 3.32117 3.32361 3.32568 Alpha virt. eigenvalues -- 3.32662 3.33701 3.33813 3.34440 3.34527 Alpha virt. eigenvalues -- 3.34747 3.35931 3.36679 3.36802 3.37563 Alpha virt. eigenvalues -- 3.37774 3.38742 3.38954 3.39341 3.39621 Alpha virt. eigenvalues -- 3.39805 3.39836 3.40513 3.40586 3.41067 Alpha virt. eigenvalues -- 3.41285 3.41580 3.41638 3.41963 3.42393 Alpha virt. eigenvalues -- 3.42685 3.43058 3.43365 3.43532 3.44080 Alpha virt. eigenvalues -- 3.44159 3.44601 3.44810 3.44964 3.45058 Alpha virt. eigenvalues -- 3.45712 3.45939 3.47458 3.47922 3.48517 Alpha virt. eigenvalues -- 3.48776 3.49327 3.49554 3.50451 3.50992 Alpha virt. eigenvalues -- 3.51143 3.51475 3.51629 3.52168 3.52221 Alpha virt. eigenvalues -- 3.53079 3.53813 3.54539 3.54862 3.55854 Alpha virt. eigenvalues -- 3.55926 3.56444 3.57162 3.57282 3.57571 Alpha virt. eigenvalues -- 3.58659 3.59027 3.59175 3.59407 3.59593 Alpha virt. eigenvalues -- 3.60180 3.61310 3.61524 3.62335 3.62650 Alpha virt. eigenvalues -- 3.63165 3.63279 3.63623 3.64577 3.64635 Alpha virt. eigenvalues -- 3.65013 3.65693 3.66224 3.66854 3.66899 Alpha virt. eigenvalues -- 3.67483 3.68397 3.69447 3.69639 3.70294 Alpha virt. eigenvalues -- 3.70866 3.71187 3.71701 3.71775 3.71963 Alpha virt. eigenvalues -- 3.72474 3.72988 3.73059 3.74097 3.74115 Alpha virt. eigenvalues -- 3.74754 3.74886 3.75472 3.76078 3.77615 Alpha virt. eigenvalues -- 3.77671 3.77856 3.78741 3.78792 3.79369 Alpha virt. eigenvalues -- 3.81077 3.82693 3.83812 3.83995 3.84555 Alpha virt. eigenvalues -- 3.84580 3.85315 3.85678 3.86738 3.87188 Alpha virt. eigenvalues -- 3.87719 3.87901 3.88778 3.88890 3.89345 Alpha virt. eigenvalues -- 3.90276 3.94559 3.95324 3.95866 3.95885 Alpha virt. eigenvalues -- 4.00263 4.00288 4.00730 4.01020 4.01988 Alpha virt. eigenvalues -- 4.02525 4.02995 4.03336 4.05321 4.05460 Alpha virt. eigenvalues -- 4.06297 4.06652 4.09303 4.09415 4.09885 Alpha virt. eigenvalues -- 4.09979 4.10302 4.10802 4.11515 4.11770 Alpha virt. eigenvalues -- 4.12336 4.12415 4.13489 4.13716 4.13797 Alpha virt. eigenvalues -- 4.14045 4.15067 4.15385 4.16029 4.16575 Alpha virt. eigenvalues -- 4.17674 4.17746 4.19190 4.19988 4.20651 Alpha virt. eigenvalues -- 4.21256 4.22218 4.22312 4.23617 4.23957 Alpha virt. eigenvalues -- 4.26699 4.27020 4.27309 4.27417 4.28353 Alpha virt. eigenvalues -- 4.28945 4.30935 4.31509 4.41428 4.41459 Alpha virt. eigenvalues -- 4.43500 4.43587 4.51001 4.51257 4.51623 Alpha virt. eigenvalues -- 4.51710 4.60605 4.60630 4.61640 4.61809 Alpha virt. eigenvalues -- 4.75743 4.75794 4.76213 4.76325 4.77486 Alpha virt. eigenvalues -- 4.77812 4.78439 4.78805 5.15509 5.15758 Alpha virt. eigenvalues -- 5.17746 5.17944 5.59737 7.22902 7.23377 Alpha virt. eigenvalues -- 11.24887 11.32134 11.54758 13.93609 13.94682 Alpha virt. eigenvalues -- 14.11338 14.14315 14.26649 14.27035 23.40086 Alpha virt. eigenvalues -- 23.41488 23.42640 23.44066 23.75452 23.75524 Alpha virt. eigenvalues -- 23.75809 23.76322 23.76820 23.77739 23.77797 Alpha virt. eigenvalues -- 23.77974 23.83415 23.83863 23.84730 23.84940 Alpha virt. eigenvalues -- 23.92607 23.92753 23.94466 23.94517 23.98264 Alpha virt. eigenvalues -- 23.98712 23.99593 23.99943 24.00136 24.00473 Alpha virt. eigenvalues -- 24.01067 24.01582 24.01637 24.02232 24.02243 Alpha virt. eigenvalues -- 24.02651 24.10706 24.10901 24.12243 24.12697 Alpha virt. eigenvalues -- 140.73043 163.08473 163.09627 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.029394 2 P 0.029399 3 C -0.165856 4 C 0.052453 5 C -0.163187 6 H 0.024525 7 C 0.144621 8 C -0.175101 9 H 0.022008 10 C 0.095599 11 C -0.254331 12 H 0.105243 13 C -0.302830 14 H 0.134562 15 C -0.355620 16 C 0.171481 17 C -0.215762 18 H 0.025853 19 C 0.182881 20 C -0.187604 21 H 0.029247 22 C 0.140617 23 C -0.259827 24 H 0.143599 25 C -0.231970 26 H 0.119984 27 C -0.165856 28 C 0.052460 29 C -0.163199 30 H 0.024523 31 C 0.144626 32 C -0.175093 33 H 0.022010 34 C 0.095598 35 C -0.254332 36 H 0.105241 37 C -0.302833 38 H 0.134564 39 C -0.355638 40 C 0.171492 41 C -0.215754 42 H 0.025846 43 C 0.182831 44 C -0.187556 45 H 0.029252 46 C 0.140621 47 C -0.259828 48 H 0.143599 49 C -0.231970 50 H 0.119986 51 Si 0.198032 52 H 0.102257 53 H 0.078777 54 H 0.074210 55 H 0.110783 56 H 0.102257 57 H 0.078774 58 H 0.077036 59 H 0.108962 60 H 0.074209 61 H 0.110782 62 H 0.072513 63 H 0.108757 64 H 0.077036 65 H 0.108962 66 H 0.072513 67 H 0.108757 68 C -0.251195 69 H 0.095748 70 H 0.090522 71 H 0.086181 72 C -0.251198 73 H 0.095750 74 H 0.090517 75 H 0.086188 76 C -0.247374 77 H 0.100171 78 H 0.087547 79 H 0.096108 80 C -0.247353 81 H 0.087519 82 H 0.096126 83 H 0.100157 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.029394 2 P 0.029399 3 C -0.165856 4 C 0.052453 5 C -0.138662 7 C 0.144621 8 C -0.153093 10 C 0.095599 11 C 0.036910 13 C 0.016725 15 C -0.355620 16 C 0.171481 17 C -0.189910 19 C 0.182881 20 C -0.158357 22 C 0.140617 23 C 0.065042 25 C 0.069046 27 C -0.165856 28 C 0.052460 29 C -0.138675 31 C 0.144626 32 C -0.153084 34 C 0.095598 35 C 0.036907 37 C 0.016721 39 C -0.355638 40 C 0.171492 41 C -0.189908 43 C 0.182831 44 C -0.158304 46 C 0.140621 47 C 0.065041 49 C 0.069050 51 Si 0.198032 68 C 0.021256 72 C 0.021256 76 C 0.036452 80 C 0.036450 Electronic spatial extent (au): = 21951.8920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= -1.0983 Tot= 1.0983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.4884 YY= -233.9651 ZZ= -256.5655 XY= 0.7453 XZ= 0.0001 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1487 YY= 13.3745 ZZ= -9.2258 XY= 0.7453 XZ= 0.0001 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0021 YYY= -0.0129 ZZZ= 3.5191 XYY= 0.0020 XXY= -0.0019 XXZ= -38.5611 XZZ= 0.0012 YZZ= -0.0003 YYZ= -12.4937 XYZ= -9.9001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16684.2116 YYYY= -9979.1064 ZZZZ= -2779.7814 XXXY= -56.3536 XXXZ= 0.0034 YYYX= 148.4367 YYYZ= -0.0467 ZZZX= 0.0027 ZZZY= 0.0212 XXYY= -4652.5934 XXZZ= -3398.7104 YYZZ= -2134.3168 XXYZ= -0.0145 YYXZ= 0.0142 ZZXY= 4.4211 N-N= 5.232980096909D+03 E-N=-1.602555614308D+04 KE= 2.362363992682D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jul 1 01:09:19 2016, MaxMem= 2147483648 cpu: 9.8 (Enter /usr/local/Chem-Apps/Gaussian/g09_e01/l9999.exe) 1\1\ RAL UV 2000-SLATER\FOpt\RB97D\6-311G(2d,p)/Auto\C36H44P2Si1\KJI\0 1-Jul-2016\0\\#p opt b97d/6-311g(2d,p)/auto guess=read geom=checkpoint \\mespsi_pyr_321g\\0,1\P,1.7061170516,0.3358625525,0.8266381683\P,-1.7 169250066,-0.3333877437,0.8096930338\C,3.1190722972,1.1874613442,-0.02 11008711\C,4.4433286533,0.7274713216,0.2048189211\C,5.5187173605,1.422 3622706,-0.3651960574\H,6.5303171563,1.053817279,-0.1890648396\C,5.338 3998291,2.5773290744,-1.1290247538\C,4.0328364144,3.0539771092,-1.2866 613301\H,3.8673298764,3.9777875381,-1.843147047\C,2.9246333858,2.39251 1941,-0.7457041272\C,4.7526771475,-0.4835270767,1.0594668709\H,4.50357 63527,-1.42325553,0.5482129134\C,1.5579795704,3.0151382464,-0.94511732 26\H,0.973044988,3.0395414982,-0.0173399012\C,1.8451740747,-1.48710628 4,0.4068827957\C,1.4014492193,-2.3953094366,1.4214544032\C,1.371885740 2,-3.7636280757,1.157725745\H,1.031120726,-4.4391752316,1.9429464465\C ,1.7654379271,-4.2957892284,-0.0784554174\C,2.2356651533,-3.4131744587 ,-1.0470613625\H,2.5697552012,-3.8076672651,-2.0069850724\C,2.29623027 04,-2.02411222,-0.8406688239\C,0.9837290755,-1.9243131757,2.7968367414 \H,0.0646612834,-1.3252705888,2.7512068528\C,2.9188417975,-1.197668648 2,-1.9463111124\H,2.4232350186,-0.2343176721,-2.0929581947\C,-3.121021 9761,-1.1869639376,-0.0506786095\C,-4.4475513673,-0.7265041389,0.16047 80842\C,-5.5169782702,-1.4227387063,-0.4190306746\H,-6.5303501038,-1.0 538289143,-0.2542127095\C,-5.3287558929,-2.5794487743,-1.1783038197\C, -4.0216274555,-3.0564074511,-1.3213390842\H,-3.8503653389,-3.981484707 3,-1.873964944\C,-2.9190842139,-2.3936627436,-0.7704697755\C,-4.765733 5728,0.4864401979,1.0091021602\H,-4.5113518529,1.4250017209,0.49830534 58\C,-1.5504338679,-3.0166940637,-0.9543183294\H,-0.975135737,-3.03898 80476,-0.0204819894\C,-1.8516310172,1.4886137804,0.3843523615\C,-1.418 4053253,2.3991478456,1.4013798877\C,-1.3860809098,3.7668511736,1.13483 41089\H,-1.0534262987,4.4441927647,1.9219851544\C,-1.7668220864,4.2961 789396,-0.1065723301\C,-2.2270064903,3.4113476206,-1.0779653235\H,-2.5 511098244,3.8036375145,-2.0422050743\C,-2.289735802,2.0227553382,-0.86 90266403\C,-1.0149420395,1.9313014006,2.7820830049\H,-0.0954717318,1.3 321469064,2.7473337861\C,-2.9008757343,1.1937823495,-1.9791656157\H,-2 .4038056289,0.2300938071,-2.1184579873\Si,0.0026368739,-0.0005000915,- 0.737662094\H,-3.9531863482,0.9692853375,-1.7550711747\H,-2.8597559548 ,1.7477128639,-2.9248303332\H,1.6583997497,4.0448254461,-1.3106099508\ H,0.9611964195,2.458083262,-1.6817413186\H,3.9687712889,-0.9726255658, -1.7118358932\H,2.8875301613,-1.7537673087,-2.8910784869\H,-5.83465576 93,0.508667012,1.2545807376\H,-4.1918216704,0.4768322307,1.9461855368\ H,-1.6470599188,-4.0472057144,-1.3185085281\H,-0.946060315,-2.46128330 28,-1.6859781007\H,-0.8414081238,2.7917817952,3.4402539169\H,-1.794106 4456,1.294644106,3.2231282157\H,5.8189996952,-0.5051916085,1.316051466 7\H,4.1690927123,-0.4717733424,1.9905325415\H,0.8034053921,-2.78328822 2,3.4551487984\H,1.7582841547,-1.2866202851,3.2444558817\C,6.510733142 5,3.2924905326,-1.7612622991\H,6.6104555673,3.0221944619,-2.8238171335 \H,6.3842853021,4.3824438495,-1.7127085571\H,7.4519517943,3.029528449, -1.2617663622\C,-6.4944831163,-3.296087921,-1.820995928\H,-6.583482815 ,-3.0278807675,-2.8850320589\H,-6.3683273688,-4.3859164782,-1.76903346 6\H,-7.4407693369,-3.0323451611,-1.3315862835\C,1.660162854,-5.7777711 503,-0.3460824758\H,0.6089006475,-6.0713033593,-0.4875866135\H,2.21371 58864,-6.0607501263,-1.2497992539\H,2.0485051238,-6.3616614455,0.49957 70004\C,-1.6588728563,5.7775695486,-0.3764025237\H,-2.2014495134,6.058 174114,-1.28748392\H,-2.0578156358,6.3632811799,0.4630513232\H,-0.6060 828027,6.0712489869,-0.5056633991\\Version=ES64L-G09RevE.01\State=1-A\ HF=-2369.925701\RMSD=1.894e-09\RMSF=1.315e-06\Dipole=0.0021399,-0.0003 928,-0.432112\Quadrupole=-2.196232,9.0552078,-6.8589758,-3.3303426,0.0 276328,-0.0347182\PG=C01 [X(C36H44P2Si1)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 2 days 16 hours 39 minutes 41.9 seconds. File lengths (MBytes): RWF= 1031 Int= 0 D2E= 0 Chk= 304 Scr= 1 Normal termination of Gaussian 09 at Fri Jul 1 01:09:23 2016.