Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2656. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\wj811\Desktop\WILLIAM JOYCE TRYING OUT GAUSSIAN\new folder \Aromaticity\boratabenzene pop analysis.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9 pop=full ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; -------------------------- optimisation Boratabenzene -------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -0.76336 1.87779 0.00007 C 0.64179 1.88277 0.00053 C 1.34885 3.09707 -0.00004 C 0.70062 4.33663 -0.0011 C -1.51255 3.05907 -0.00097 H -1.26565 0.90264 0.00056 H 1.18747 0.93748 0.00134 H 2.44449 3.04433 0.00036 H 1.35117 5.21968 -0.00148 H -2.60259 2.93737 -0.00126 B -0.81207 4.40137 -0.00165 H -1.42123 5.45661 -0.00257 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763363 1.877788 0.000074 2 6 0 0.641786 1.882770 0.000530 3 6 0 1.348853 3.097069 -0.000040 4 6 0 0.700621 4.336628 -0.001096 5 6 0 -1.512553 3.059072 -0.000975 6 1 0 -1.265648 0.902638 0.000560 7 1 0 1.187465 0.937475 0.001339 8 1 0 2.444493 3.044327 0.000359 9 1 0 1.351174 5.219677 -0.001477 10 1 0 -2.602590 2.937373 -0.001259 11 5 0 -0.812072 4.401374 -0.001649 12 1 0 -1.421228 5.456613 -0.002570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405158 0.000000 3 C 2.438872 1.405156 0.000000 4 C 2.861668 2.454563 1.398825 0.000000 5 C 1.398827 2.454560 2.861658 2.555443 0.000000 6 H 1.096909 2.144520 3.413377 3.957083 2.170523 7 H 2.165622 1.091489 2.165616 3.433840 3.433843 8 H 3.413378 2.144520 1.096909 2.170514 3.957073 9 H 3.954679 3.411477 2.122609 1.096811 3.587359 10 H 2.122612 3.411476 3.954669 3.587356 1.096810 11 B 2.524057 2.908105 2.524046 1.514078 1.514084 12 H 3.638788 4.126547 3.638791 2.399295 2.399280 6 7 8 9 10 6 H 0.000000 7 H 2.453361 0.000000 8 H 4.283921 2.453354 0.000000 9 H 5.048226 4.285330 2.434645 0.000000 10 H 2.434659 4.285338 5.048216 4.565212 0.000000 11 B 3.528016 3.999594 3.528001 2.312844 2.312846 12 H 4.556633 5.218036 4.556636 2.782508 2.782479 11 12 11 B 0.000000 12 H 1.218442 0.000000 Symmetry turned off by external request. Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5097017 5.3411299 2.7120532 Standard basis: 6-31G(d,p) (6D, 7F) 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3720361711 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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= 0 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367010. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522932 A.U. after 15 cycles NFock= 15 Conv=0.24D-09 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41019 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50922 0.51675 0.61209 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73806 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00623 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18821 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55974 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84652 1.86832 2.00413 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08976 2.11660 2.11760 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20394 2.28186 2.36343 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50354 2.52050 2.53013 2.53655 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73908 2.74838 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93108 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31690 3.41496 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66281 3.86816 4.07554 4.38386 Alpha virt. eigenvalues -- 4.41709 4.61102 4.68164 4.95135 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 1 1 C 1S 0.71238 -0.69096 -0.02757 -0.00512 0.00498 2 2S 0.03524 -0.03432 -0.00191 -0.00073 0.00038 3 2PX -0.00004 -0.00006 -0.00030 0.00014 -0.00019 4 2PY -0.00014 0.00015 -0.00001 -0.00022 0.00023 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01151 0.01047 0.00831 0.00899 -0.00233 7 3PX -0.00093 0.00054 0.00287 0.00037 0.00028 8 3PY -0.00158 0.00147 0.00243 0.00439 -0.00072 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00642 0.00635 -0.00019 -0.00017 0.00022 11 4YY -0.00640 0.00628 0.00000 -0.00020 0.00029 12 4ZZ -0.00681 0.00657 0.00008 -0.00012 0.00000 13 4XY 0.00003 -0.00001 0.00003 0.00015 -0.00017 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03841 0.00060 0.99210 0.00012 0.00000 17 2S 0.00133 0.00002 0.04954 0.00022 0.00000 18 2PX 0.00014 -0.00033 0.00004 0.00000 0.00002 19 2PY -0.00023 -0.00019 -0.00008 0.00000 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00698 0.00011 -0.01834 -0.00514 -0.00007 22 3PX -0.00142 0.00162 0.00222 0.00178 -0.00010 23 3PY 0.00240 0.00099 -0.00384 -0.00308 -0.00012 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00096 0.00008 -0.00904 0.00013 -0.00005 26 4YY -0.00083 -0.00011 -0.00900 0.00011 0.00005 27 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00000 28 4XY -0.00013 -0.00007 -0.00004 0.00002 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.69041 0.71291 -0.02757 -0.00498 -0.00512 32 2S 0.03415 0.03541 -0.00191 -0.00072 -0.00040 33 2PX 0.00014 0.00010 0.00016 0.00012 0.00011 34 2PY -0.00003 -0.00013 0.00025 -0.00022 -0.00028 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.01118 -0.01083 0.00831 0.00892 0.00258 37 3PX 0.00179 0.00160 -0.00354 -0.00397 -0.00060 38 3PY 0.00002 -0.00026 -0.00127 0.00185 0.00065 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00619 -0.00649 -0.00003 -0.00008 -0.00015 41 4YY -0.00623 -0.00654 -0.00017 -0.00028 -0.00037 42 4ZZ -0.00661 -0.00678 0.00008 -0.00012 0.00000 43 4XY 0.00001 -0.00003 -0.00008 0.00009 0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00469 0.00489 -0.00017 0.69244 0.71166 47 2S 0.00006 -0.00001 0.00018 0.03512 0.03539 48 2PX -0.00008 -0.00013 -0.00004 0.00042 0.00041 49 2PY 0.00014 0.00020 0.00002 -0.00015 0.00003 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00251 0.00312 -0.00395 -0.01886 -0.01037 52 3PX 0.00074 0.00063 0.00088 0.00233 0.00077 53 3PY -0.00111 -0.00193 0.00181 0.00521 0.00026 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00026 -0.00025 0.00008 -0.00613 -0.00648 56 4YY -0.00026 -0.00026 0.00014 -0.00598 -0.00632 57 4ZZ -0.00010 -0.00011 0.00007 -0.00634 -0.00675 58 4XY 0.00006 0.00006 0.00000 0.00012 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00484 -0.00474 -0.00017 0.71182 -0.69228 62 2S 0.00006 0.00001 0.00018 0.03609 -0.03440 63 2PX -0.00009 0.00011 0.00001 -0.00008 0.00022 64 2PY 0.00015 -0.00021 0.00004 -0.00045 0.00033 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00260 -0.00304 -0.00395 -0.01913 0.00984 67 3PX 0.00064 -0.00134 -0.00201 -0.00569 0.00045 68 3PY -0.00124 0.00147 0.00014 0.00057 0.00055 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 0.00021 0.00012 -0.00610 0.00619 71 4YY -0.00031 0.00029 0.00010 -0.00636 0.00627 72 4ZZ -0.00010 0.00011 0.00007 -0.00652 0.00657 73 4XY 0.00003 -0.00003 -0.00003 -0.00002 0.00008 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 H 1S -0.00039 0.00037 0.00004 0.00001 0.00003 77 2S 0.00111 -0.00091 0.00063 0.00082 0.00002 78 3PX -0.00010 0.00014 0.00004 0.00004 -0.00001 79 3PY -0.00022 0.00020 0.00007 0.00001 -0.00005 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00002 0.00000 -0.00062 -0.00015 0.00000 82 2S 0.00055 0.00001 0.00090 -0.00072 -0.00001 83 3PX -0.00005 -0.00001 0.00016 -0.00001 0.00002 84 3PY 0.00008 0.00000 -0.00028 0.00001 0.00001 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00038 -0.00038 0.00004 0.00001 -0.00003 87 2S 0.00108 0.00095 0.00063 0.00082 0.00001 88 3PX 0.00023 0.00025 -0.00008 -0.00003 -0.00005 89 3PY -0.00003 0.00002 0.00000 -0.00003 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00004 0.00001 -0.00005 -0.00055 -0.00033 92 2S -0.00002 0.00018 -0.00026 0.00029 0.00115 93 3PX -0.00004 -0.00005 0.00003 0.00021 0.00016 94 3PY -0.00004 -0.00003 -0.00003 0.00023 0.00025 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00056 0.00031 97 2S -0.00002 -0.00018 -0.00026 0.00032 -0.00114 98 3PX 0.00005 -0.00005 0.00001 -0.00031 0.00029 99 3PY 0.00002 -0.00002 -0.00004 -0.00007 0.00001 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 102 2S -0.00057 -0.00001 0.00005 -0.00039 -0.00001 103 2PX -0.00010 -0.00009 0.00005 0.00007 -0.00014 104 2PY 0.00017 -0.00005 -0.00009 -0.00011 -0.00008 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00089 0.00001 0.00223 0.01116 0.00015 107 3PX 0.00075 0.00062 0.00121 0.00441 0.00272 108 3PY -0.00132 0.00033 -0.00210 -0.00773 0.00143 109 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 4XX 0.00012 0.00003 0.00010 -0.00009 -0.00014 111 4YY 0.00014 -0.00003 0.00011 0.00010 0.00014 112 4ZZ -0.00015 0.00000 -0.00001 -0.00011 0.00000 113 4XY -0.00001 -0.00002 -0.00001 -0.00020 0.00009 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00007 0.00000 -0.00004 -0.00019 0.00000 117 2S 0.00093 0.00001 0.00102 0.00306 0.00004 118 3PX 0.00001 -0.00001 0.00000 -0.00001 -0.00012 119 3PY -0.00001 0.00000 0.00001 0.00002 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 1 1 C 1S -0.00010 -0.11460 -0.12305 -0.00127 0.07111 2 2S -0.00072 0.22054 0.24206 0.00260 -0.14803 3 2PX -0.00014 0.04922 -0.04031 0.14185 -0.09490 4 2PY -0.00001 0.03414 0.02920 -0.09146 0.13901 5 2PZ 0.00000 -0.00001 -0.00003 0.00011 -0.00012 6 3S 0.00858 0.14278 0.18090 0.01031 -0.11219 7 3PX 0.00453 0.00524 -0.01116 0.03409 -0.01202 8 3PY 0.00558 -0.00126 -0.00414 -0.01799 0.05165 9 3PZ 0.00000 0.00000 0.00000 0.00002 -0.00004 10 4XX 0.00003 0.00420 -0.00357 0.00906 0.00226 11 4YY 0.00026 -0.00277 0.00016 -0.00841 0.00558 12 4ZZ -0.00018 -0.01261 -0.01221 -0.00027 0.00574 13 4XY -0.00001 -0.00111 -0.00541 0.00484 -0.00611 14 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 15 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 16 2 C 1S 0.00012 -0.12989 0.00000 -0.12555 0.00000 17 2S 0.00064 0.24751 0.00000 0.25058 0.00000 18 2PX 0.00002 -0.03087 -0.11181 0.02048 0.18451 19 2PY -0.00003 0.05347 -0.06454 -0.03547 0.10651 20 2PZ 0.00000 -0.00005 0.00001 0.00003 -0.00001 21 3S 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-0.00053 -0.00169 0.00000 -0.00003 0.00000 118 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 119 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 B 1S 2.04676 102 2S -0.00109 0.18419 103 2PX 0.00000 0.00000 0.29792 104 2PY 0.00000 0.00000 0.00000 0.28776 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.13300 106 3S -0.02233 0.12943 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.06559 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.04900 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.06903 110 4XX -0.00186 0.00224 0.00000 0.00000 0.00000 111 4YY -0.00190 0.00252 0.00000 0.00000 0.00000 112 4ZZ -0.00143 -0.00575 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00163 0.02209 0.01982 0.05947 0.00000 117 2S -0.00436 0.03354 0.02720 0.08164 0.00000 118 3PX -0.00003 0.00030 0.00002 0.00084 0.00000 119 3PY -0.00009 0.00089 0.00084 0.00081 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 106 107 108 109 110 106 3S 0.15330 107 3PX 0.00000 0.04536 108 3PY 0.00000 0.00000 0.02955 109 3PZ 0.00000 0.00000 0.00000 0.09266 110 4XX 0.00267 0.00000 0.00000 0.00000 0.00160 111 4YY 0.00162 0.00000 0.00000 0.00000 -0.00030 112 4ZZ -0.00327 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.01006 0.00587 0.01763 0.00000 -0.00071 117 2S -0.00316 0.01036 0.03109 0.00000 -0.00277 118 3PX 0.00010 0.00005 0.00012 0.00000 0.00000 119 3PY 0.00029 0.00012 -0.00002 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000 111 112 113 114 115 111 4YY 0.00157 112 4ZZ -0.00001 0.00050 113 4XY 0.00000 0.00000 0.00143 114 4XZ 0.00000 0.00000 0.00000 0.00036 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 116 12 H 1S 0.00244 -0.00030 0.00291 0.00000 0.00000 117 2S 0.00403 -0.00100 0.00155 0.00000 0.00000 118 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00007 -0.00001 0.00006 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 116 117 118 119 120 116 12 H 1S 0.20566 117 2S 0.18120 0.38917 118 3PX 0.00000 0.00000 0.00011 119 3PY 0.00000 0.00000 0.00000 0.00026 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71146 3 2PX 0.74750 4 2PY 0.72659 5 2PZ 0.57133 6 3S 0.49825 7 3PX 0.20861 8 3PY 0.18651 9 3PZ 0.47023 10 4XX -0.00060 11 4YY -0.00086 12 4ZZ -0.02462 13 4XY 0.01217 14 4XZ 0.00674 15 4YZ 0.00308 16 2 C 1S 1.99185 17 2S 0.69914 18 2PX 0.73768 19 2PY 0.71524 20 2PZ 0.62506 21 3S 0.49663 22 3PX 0.17210 23 3PY 0.16671 24 3PZ 0.51419 25 4XX -0.00088 26 4YY -0.00112 27 4ZZ -0.02441 28 4XY 0.01263 29 4XZ 0.00521 30 4YZ 0.00276 31 3 C 1S 1.99189 32 2S 0.71146 33 2PX 0.70687 34 2PY 0.76722 35 2PZ 0.57133 36 3S 0.49825 37 3PX 0.19844 38 3PY 0.19668 39 3PZ 0.47023 40 4XX -0.00069 41 4YY 0.00088 42 4ZZ -0.02462 43 4XY 0.01052 44 4XZ 0.00137 45 4YZ 0.00845 46 4 C 1S 1.99220 47 2S 0.70194 48 2PX 0.78061 49 2PY 0.69643 50 2PZ 0.56414 51 3S 0.57518 52 3PX 0.17577 53 3PY 0.14431 54 3PZ 0.49087 55 4XX -0.00608 56 4YY -0.00327 57 4ZZ -0.02167 58 4XY 0.01254 59 4XZ 0.00188 60 4YZ 0.00292 61 5 C 1S 1.99220 62 2S 0.70194 63 2PX 0.69705 64 2PY 0.77999 65 2PZ 0.56414 66 3S 0.57518 67 3PX 0.13866 68 3PY 0.18143 69 3PZ 0.49087 70 4XX -0.00133 71 4YY -0.00317 72 4ZZ -0.02167 73 4XY 0.00768 74 4XZ 0.00117 75 4YZ 0.00362 76 6 H 1S 0.54552 77 2S 0.46803 78 3PX 0.00322 79 3PY 0.00630 80 3PZ 0.00301 81 7 H 1S 0.54450 82 2S 0.46888 83 3PX 0.00338 84 3PY 0.00609 85 3PZ 0.00364 86 8 H 1S 0.54552 87 2S 0.46803 88 3PX 0.00750 89 3PY 0.00203 90 3PZ 0.00301 91 9 H 1S 0.54364 92 2S 0.48378 93 3PX 0.00453 94 3PY 0.00580 95 3PZ 0.00327 96 10 H 1S 0.54364 97 2S 0.48378 98 3PX 0.00731 99 3PY 0.00302 100 3PZ 0.00327 101 11 B 1S 1.99142 102 2S 0.52329 103 2PX 0.62293 104 2PY 0.60673 105 2PZ 0.30110 106 3S 0.36547 107 3PX 0.16476 108 3PY 0.14716 109 3PZ 0.30464 110 4XX 0.01644 111 4YY 0.01786 112 4ZZ -0.01500 113 4XY 0.01539 114 4XZ 0.00416 115 4YZ 0.00339 116 12 H 1S 0.52187 117 2S 0.69702 118 3PX 0.00160 119 3PY 0.00330 120 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860421 0.528388 -0.039742 -0.031097 0.574412 0.322490 2 C 0.528388 4.990318 0.528392 -0.037409 -0.037409 -0.070278 3 C -0.039742 0.528392 4.860415 0.574412 -0.031097 0.007307 4 C -0.031097 -0.037409 0.574412 4.812619 -0.011775 0.000212 5 C 0.574412 -0.037409 -0.031097 -0.011775 4.812621 -0.052680 6 H 0.322490 -0.070278 0.007307 0.000212 -0.052680 0.836437 7 H -0.054930 0.340042 -0.054929 0.006201 0.006201 -0.009969 8 H 0.007307 -0.070277 0.322491 -0.052681 0.000212 -0.000271 9 H 0.000827 0.008780 -0.043544 0.310668 0.003114 0.000018 10 H -0.043545 0.008780 0.000827 0.003114 0.310668 -0.016106 11 B -0.017381 -0.078130 -0.017382 0.559745 0.559744 0.009123 12 H 0.001129 0.001589 0.001128 -0.026251 -0.026252 -0.000189 7 8 9 10 11 12 1 C -0.054930 0.007307 0.000827 -0.043545 -0.017381 0.001129 2 C 0.340042 -0.070277 0.008780 0.008780 -0.078130 0.001589 3 C -0.054929 0.322491 -0.043544 0.000827 -0.017382 0.001128 4 C 0.006201 -0.052681 0.310668 0.003114 0.559745 -0.026251 5 C 0.006201 0.000212 0.003114 0.310668 0.559744 -0.026252 6 H -0.009969 -0.000271 0.000018 -0.016106 0.009123 -0.000189 7 H 0.803714 -0.009969 -0.000283 -0.000283 0.000675 0.000012 8 H -0.009969 0.836438 -0.016107 0.000018 0.009124 -0.000189 9 H -0.000283 -0.016107 0.840713 -0.000154 -0.060624 -0.002386 10 H -0.000283 0.000018 -0.000154 0.840712 -0.060623 -0.002386 11 B 0.000675 0.009124 -0.060624 -0.060623 3.844641 0.320822 12 H 0.000012 -0.000189 -0.002386 -0.002386 0.320822 0.957652 Mulliken charges: 1 1 C -0.108281 2 C -0.112788 3 C -0.108280 4 C -0.107758 5 C -0.107759 6 H -0.026096 7 H -0.026483 8 H -0.026096 9 H -0.041023 10 H -0.041023 11 B -0.069734 12 H -0.224679 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134377 2 C -0.139271 3 C -0.134376 4 C -0.148781 5 C -0.148782 11 B -0.294413 Electronic spatial extent (au): = 1927.6372 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6421 Y= -17.2283 Z= 0.0045 Tot= 17.3064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.5207 YY= -108.9642 ZZ= -41.9730 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9652 YY= -43.4782 ZZ= 23.5130 XY= 7.8033 XZ= -0.0038 YZ= 0.0204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.9994 YYY= -677.4144 ZZZ= 0.0684 XYY= 42.4152 XXY= -147.3168 XXZ= 0.0297 XZZ= 3.2291 YZZ= -131.2852 YYZ= 0.1205 XYZ= -0.0194 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.7589 YYYY= -4130.2057 ZZZZ= -47.1657 XXXY= 56.4277 XXXZ= -0.0675 YYYX= 238.0337 YYYZ= 0.8090 ZZZX= -0.0630 ZZZY= 0.3296 XXYY= -609.9739 XXZZ= -71.7230 YYZZ= -483.1875 XXYZ= 0.1399 YYXZ= -0.1208 ZZXY= 11.0290 N-N= 1.883720361711D+02 E-N=-8.921758354425D+02 KE= 2.169336593212D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983694 15.881610 2 O -9.983682 15.881910 3 O -9.974437 15.881888 4 O -9.945110 15.885276 5 O -9.945099 15.882190 6 O -6.473508 10.794164 7 O -0.604370 1.482786 8 O -0.519544 1.545496 9 O -0.460826 1.456063 10 O -0.366487 1.372261 11 O -0.321692 1.195501 12 O -0.289486 1.007692 13 O -0.209361 1.125883 14 O -0.203724 1.191597 15 O -0.189950 1.356825 16 O -0.168848 1.194407 17 O -0.132094 0.906045 18 O -0.091688 1.084275 19 O -0.083754 1.295847 20 O -0.034927 1.075211 21 O 0.010948 0.969905 22 V 0.214721 1.289219 23 V 0.232488 1.099621 24 V 0.268332 0.888362 25 V 0.315178 0.947929 26 V 0.335098 0.981599 27 V 0.352886 1.100909 28 V 0.357846 1.100435 29 V 0.370254 1.382095 30 V 0.410187 1.125465 31 V 0.452211 0.955162 32 V 0.489628 1.085625 33 V 0.509224 1.511996 34 V 0.516746 1.425019 35 V 0.612090 1.544987 36 V 0.617843 1.446942 37 V 0.679232 1.651908 38 V 0.690853 1.428429 39 V 0.738062 1.921132 40 V 0.760965 1.994118 41 V 0.788307 1.970321 42 V 0.802270 2.084135 43 V 0.804198 2.149365 44 V 0.817540 2.119900 45 V 0.825916 2.289959 46 V 0.837383 2.667369 47 V 0.856132 2.206463 48 V 0.868629 2.260719 49 V 0.936997 2.300764 50 V 0.989323 2.232337 51 V 1.006235 2.605995 52 V 1.011660 2.496196 53 V 1.032371 2.519748 54 V 1.034800 2.496501 55 V 1.055999 2.570096 56 V 1.113524 2.435401 57 V 1.134126 2.828518 58 V 1.163354 2.259024 59 V 1.188206 2.367791 60 V 1.266275 2.038016 61 V 1.282796 2.041608 62 V 1.306466 2.270057 63 V 1.394409 2.305658 64 V 1.397468 2.146155 65 V 1.409136 2.067972 66 V 1.488290 2.376436 67 V 1.559737 2.400137 68 V 1.583200 2.453166 69 V 1.617831 2.466776 70 V 1.622273 2.488411 71 V 1.637271 2.536529 72 V 1.755732 2.534552 73 V 1.846525 2.881364 74 V 1.868324 2.740654 75 V 2.004127 3.012181 76 V 2.069913 3.104566 77 V 2.072540 3.203687 78 V 2.089764 2.872189 79 V 2.116603 3.220026 80 V 2.117598 2.876572 81 V 2.152679 3.228541 82 V 2.186108 3.296772 83 V 2.203944 2.970406 84 V 2.281862 3.355278 85 V 2.363434 3.298116 86 V 2.456287 3.442380 87 V 2.481778 3.438531 88 V 2.503544 3.432246 89 V 2.520503 3.565119 90 V 2.530131 3.130150 91 V 2.536546 3.482603 92 V 2.587956 3.342032 93 V 2.591886 3.315372 94 V 2.603335 3.310573 95 V 2.666475 3.945634 96 V 2.668490 3.774729 97 V 2.676809 3.775431 98 V 2.739077 3.473973 99 V 2.748375 3.775544 100 V 2.779166 3.589765 101 V 2.810203 3.812656 102 V 2.880845 3.957073 103 V 2.919799 3.747139 104 V 2.931075 4.242889 105 V 3.133266 4.236036 106 V 3.194717 4.507543 107 V 3.242009 4.699240 108 V 3.316895 4.544101 109 V 3.414964 4.723886 110 V 3.422557 4.843685 111 V 3.508847 4.934450 112 V 3.620227 5.378350 113 V 3.662806 5.261569 114 V 3.868155 7.271382 115 V 4.075542 6.016435 116 V 4.383859 10.062345 117 V 4.417090 10.158630 118 V 4.611024 10.126512 119 V 4.681641 9.930508 120 V 4.951346 10.037988 Total kinetic energy from orbitals= 2.169336593212D+02 1|1| IMPERIAL COLLEGE-CHWS-133|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|WJ811|1 9-Nov-2013|0||# b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafin e scf=conver=9 pop=full||optimisation Boratabenzene||-1,1|C,0,-0.76336 265,1.87778813,0.0000736|C,0,0.64178634,1.88277036,0.0005302|C,0,1.348 8525,3.097069,-0.00004044|C,0,0.70062133,4.33662766,-0.00109646|C,0,-1 .51255278,3.05907161,-0.00097462|H,0,-1.26564843,0.90263773,0.00055989 |H,0,1.18746543,0.93747533,0.00133878|H,0,2.44449276,3.04432733,0.0003 5851|H,0,1.3511737,5.21967656,-0.00147703|H,0,-2.6025903,2.93737277,-0 .00125921|B,0,-0.81207174,4.40137427,-0.00164861|H,0,-1.42122837,5.456 61268,-0.00257039||Version=EM64W-G09RevD.01|HF=-219.0205229|RMSD=2.402 e-010|Dipole=0.5596613,-0.9695242,0.0008382|Quadrupole=14.8436748,-32. 3249801,17.4813053,5.8015593,-0.0028577,0.0151307|PG=C01 [X(C5H6B1)]|| @ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 15:14:47 2013.