Entering Link 1 = C:\G09W\l1.exe PID= 1352. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2\BH3_mo.chk ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------ BH3 mo ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19143 0. H 1.03181 -0.59572 0. H -1.03181 -0.59572 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.191435 0.000000 3 1 0 1.031810 -0.595717 0.000000 4 1 0 -1.031810 -0.595717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191435 0.000000 3 H 1.191432 2.063624 0.000000 4 H 1.191432 2.063624 2.063620 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 235.5063887 235.5051410 117.7528824 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4315718347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153226410 A.U. after 8 cycles Convg = 0.3645D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77112 -0.51267 -0.35088 -0.35088 Alpha virt. eigenvalues -- -0.06602 0.16878 0.17950 0.17950 0.38103 Alpha virt. eigenvalues -- 0.38103 0.44421 0.47361 0.90367 0.90367 Alpha virt. eigenvalues -- 0.91361 1.17084 1.17084 1.57674 1.62154 Alpha virt. eigenvalues -- 1.62155 2.00617 2.21238 2.39322 2.39322 Alpha virt. eigenvalues -- 2.55366 2.55366 3.00375 3.24690 3.24690 Alpha virt. eigenvalues -- 3.46191 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77112 -0.51267 -0.35088 -0.35088 -0.06602 1 1 B 1S 0.99266 -0.19941 0.00000 0.00000 0.00000 2 2S 0.05463 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40998 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40998 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48404 6 3S -0.01702 0.27953 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12732 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12732 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61550 10 4XX -0.00975 0.00897 0.00000 -0.02255 0.00000 11 4YY -0.00975 0.00897 0.00000 0.02255 0.00000 12 4ZZ -0.01015 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 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 H 1S -0.00069 0.16265 0.00000 0.28059 0.00000 17 2S 0.00307 0.11347 0.00000 0.29198 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00032 -0.01022 0.00000 -0.00847 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 21 3 H 1S -0.00069 0.16265 0.24300 -0.14030 0.00000 22 2S 0.00307 0.11347 0.25286 -0.14599 0.00000 23 3PX -0.00028 -0.00885 -0.00489 0.00621 0.00000 24 3PY 0.00016 0.00511 0.00621 0.00229 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 26 4 H 1S -0.00069 0.16265 -0.24300 -0.14030 0.00000 27 2S 0.00307 0.11347 -0.25286 -0.14599 0.00000 28 3PX 0.00028 0.00885 -0.00489 -0.00621 0.00000 29 3PY 0.00016 0.00511 -0.00621 0.00229 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 6 7 8 9 10 V V V V V Eigenvalues -- 0.16878 0.17950 0.17950 0.38103 0.38103 1 1 B 1S -0.16520 -0.00001 0.00000 0.00000 0.00000 2 2S 0.24491 0.00001 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31773 0.00000 -0.98388 4 2PY 0.00002 -0.31773 0.00000 -0.98388 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57708 0.00015 0.00000 0.00001 0.00000 7 3PX 0.00000 0.00000 1.85000 0.00000 1.33870 8 3PY 0.00009 -1.85001 0.00000 1.33870 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00880 -0.02910 0.00000 0.03323 0.00000 11 4YY 0.00879 0.02911 0.00000 -0.03323 0.00000 12 4ZZ 0.02883 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03361 0.00000 0.03837 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 H 1S -0.07786 0.11072 0.00000 -0.22081 0.00000 17 2S -1.26626 1.92152 0.00000 -0.09839 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00409 19 3PY -0.00562 0.00362 0.00000 0.03939 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07785 -0.05537 -0.09589 0.11041 -0.19123 22 2S -1.26612 -0.96087 -1.66415 0.04919 -0.08521 23 3PX -0.00486 -0.01180 0.00319 -0.01529 0.03056 24 3PY 0.00281 -0.01682 0.01180 0.01291 -0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07785 -0.05537 0.09589 0.11041 0.19123 27 2S -1.26612 -0.96087 1.66415 0.04919 0.08521 28 3PX 0.00486 0.01180 0.00319 0.01529 0.03056 29 3PY 0.00281 -0.01682 -0.01180 0.01291 0.01529 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44421 0.47361 0.90367 0.90367 0.91361 1 1 B 1S 0.00000 -0.03927 0.00000 -0.00001 0.05078 2 2S 0.00000 -1.49831 0.00000 0.00020 -1.40831 3 2PX 0.00000 0.00000 0.59277 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59277 0.00009 5 2PZ 1.17922 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74957 0.00000 -0.00047 3.38570 7 3PX 0.00000 0.00000 -1.46176 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46176 -0.00021 9 3PZ -1.12329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14027 0.00000 0.37143 0.15937 11 4YY 0.00000 -0.14027 0.00000 -0.37147 0.15927 12 4ZZ 0.00000 0.04421 0.00000 0.00004 -0.26158 13 4XY 0.00000 0.00000 0.42891 0.00000 0.00000 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 H 1S 0.00000 -0.28158 0.00000 -0.84306 0.61199 17 2S 0.00000 -0.36671 0.00000 1.87883 -1.40706 18 3PX 0.00000 0.00000 0.04961 0.00000 0.00000 19 3PY 0.00000 -0.00449 0.00000 -0.07743 0.05348 20 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28158 -0.73004 0.42140 0.61217 22 2S 0.00000 -0.36671 1.62694 -0.93912 -1.40746 23 3PX 0.00000 -0.00389 -0.04566 0.05500 0.04633 24 3PY 0.00000 0.00224 0.05501 0.01786 -0.02674 25 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28158 0.73004 0.42140 0.61217 27 2S 0.00000 -0.36671 -1.62694 -0.93912 -1.40746 28 3PX 0.00000 0.00389 -0.04566 -0.05500 -0.04633 29 3PY 0.00000 0.00224 -0.05501 0.01786 -0.02674 30 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17084 1.57674 1.62154 1.62155 1 1 B 1S 0.00000 0.00000 0.06792 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01409 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18846 4 2PY 0.00000 0.00000 0.00000 -0.18846 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57307 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40371 8 3PY 0.00000 0.00000 0.00000 -0.40371 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42606 0.69885 0.00000 11 4YY 0.00000 0.00000 -0.42608 -0.69884 0.00000 12 4ZZ 0.00000 0.00000 1.08930 -0.00002 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80696 14 4XZ 0.86891 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86891 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41438 0.74638 0.00000 17 2S 0.00000 0.00000 0.00179 -0.11435 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28457 19 3PY 0.00000 0.00000 0.07629 0.15190 0.00000 20 3PZ 0.00000 0.22775 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41436 -0.37320 0.64639 22 2S 0.00000 0.00000 0.00180 0.05717 -0.09903 23 3PX 0.00000 0.00000 0.06606 0.05745 0.18507 24 3PY 0.00000 0.00000 -0.03814 0.25140 0.05745 25 3PZ 0.19724 -0.11388 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41436 -0.37320 -0.64639 27 2S 0.00000 0.00000 0.00180 0.05717 0.09903 28 3PX 0.00000 0.00000 -0.06606 -0.05745 0.18507 29 3PY 0.00000 0.00000 -0.03814 0.25140 -0.05745 30 3PZ -0.19724 -0.11388 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00617 2.21238 2.39322 2.39322 2.55366 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29905 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17354 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47751 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.19993 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39890 14 4XZ 0.00000 0.00000 0.00000 -0.61651 0.00000 15 4YZ 0.00000 0.00000 -0.61651 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57798 0.00000 0.00000 0.00000 0.80728 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60461 0.83965 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12524 22 2S 0.00000 0.00000 0.00000 0.00000 0.51352 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05529 24 3PY -0.50055 0.00000 0.00000 0.00000 0.49801 25 3PZ 0.00000 0.60460 -0.41984 0.72717 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12524 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51352 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05529 29 3PY 0.50055 0.00000 0.00000 0.00000 -0.49801 30 3PZ 0.00000 0.60460 -0.41984 -0.72717 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55366 3.00375 3.24690 3.24690 3.46191 1 1 B 1S 0.00000 -0.13479 0.00000 0.00000 -0.45609 2 2S 0.00000 1.18888 0.00002 0.00000 4.04146 3 2PX 0.00000 0.00000 0.00000 -0.97896 0.00000 4 2PY -0.29905 0.00000 0.97895 0.00000 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84398 0.00001 0.00000 0.72981 7 3PX 0.00000 0.00000 0.00000 -0.18053 0.00000 8 3PY -0.47751 0.00000 0.18053 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34546 0.14354 -0.94326 0.00000 -2.35335 11 4YY 0.34546 0.14355 0.94322 0.00000 -2.35336 12 4ZZ 0.00000 -0.79249 -0.00001 0.00000 -1.89267 13 4XY 0.00000 0.00000 0.00000 1.08916 0.00000 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 H 1S -0.14461 -0.24958 -0.66649 0.00000 0.31134 17 2S 0.59296 -0.45629 -0.39099 0.00000 -0.17023 18 3PX 0.00000 0.00000 0.00000 -0.30425 0.00000 19 3PY -0.34282 0.74144 1.07891 0.00000 -0.30043 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07231 -0.24958 0.33325 0.57721 0.31134 22 2S -0.29648 -0.45629 0.19549 0.33861 -0.17023 23 3PX 0.49801 0.64210 -0.33544 -0.88525 -0.26017 24 3PY 0.51975 -0.37071 0.49792 0.33544 0.15021 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07231 -0.24958 0.33325 -0.57721 0.31134 27 2S -0.29648 -0.45629 0.19549 -0.33861 -0.17023 28 3PX -0.49801 -0.64210 0.33544 -0.88525 0.26017 29 3PY 0.51975 -0.37071 0.49792 -0.33544 0.15021 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05027 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33616 4 2PY 0.00000 0.00000 0.00000 0.33616 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14527 0.18404 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10440 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10440 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02294 0.00490 0.00000 -0.01849 0.00000 11 4YY -0.02294 0.00490 0.00000 0.01849 0.00000 12 4ZZ -0.01482 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02135 0.00000 0.00000 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 H 1S -0.06624 0.10809 0.00000 0.23007 0.00000 17 2S -0.03915 0.07580 0.00000 0.23941 0.00000 18 3PX 0.00000 0.00000 0.00482 0.00000 0.00000 19 3PY 0.00344 -0.00683 0.00000 -0.00695 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06624 0.10809 0.19925 -0.11504 0.00000 22 2S -0.03915 0.07580 0.20734 -0.11971 0.00000 23 3PX 0.00298 -0.00592 -0.00401 0.00509 0.00000 24 3PY -0.00172 0.00342 0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06624 0.10809 -0.19925 -0.11504 0.00000 27 2S -0.03915 0.07580 -0.20734 -0.11971 0.00000 28 3PX -0.00298 0.00592 -0.00401 -0.00509 0.00000 29 3PY -0.00172 0.00342 -0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15686 7 3PX 0.00000 0.03242 8 3PY 0.00000 0.00000 0.03242 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00534 0.00000 -0.00574 0.00000 0.00137 11 4YY 0.00534 0.00000 0.00574 0.00000 -0.00067 12 4ZZ -0.00712 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00663 0.00000 0.00000 0.00000 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 H 1S 0.09096 0.00000 0.07145 0.00000 -0.00972 17 2S 0.06333 0.00000 0.07435 0.00000 -0.01119 18 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09095 0.06188 -0.03573 0.00000 0.00926 22 2S 0.06333 0.06439 -0.03718 0.00000 0.00856 23 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 24 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09095 -0.06188 -0.03573 0.00000 0.00926 27 2S 0.06333 -0.06439 -0.03718 0.00000 0.00856 28 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 29 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01558 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01514 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00340 -0.00433 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 -0.01317 0.00000 0.00000 23 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00340 -0.00433 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 0.01317 0.00000 0.00000 28 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21037 17 2S 0.20076 0.19628 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00808 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02582 -0.04502 0.00285 -0.00095 0.00000 22 2S -0.04502 -0.05948 0.00297 0.00015 0.00000 23 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 24 3PY 0.00295 0.00250 0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02582 -0.04502 -0.00285 -0.00095 0.00000 27 2S -0.04502 -0.05948 -0.00297 0.00015 0.00000 28 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 29 3PY 0.00295 0.00250 -0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21037 22 2S 0.20076 0.19628 23 3PX -0.00700 -0.00630 0.00028 24 3PY 0.00404 0.00364 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02582 -0.04502 -0.00225 -0.00200 0.00000 27 2S -0.04502 -0.05948 -0.00135 -0.00265 0.00000 28 3PX 0.00225 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21037 27 2S 0.20076 0.19628 28 3PX 0.00700 0.00630 0.00028 29 3PY 0.00404 0.00364 0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05027 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33616 4 2PY 0.00000 0.00000 0.00000 0.33616 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02887 0.15603 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06511 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06511 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00354 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00354 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S -0.00197 0.03040 0.00000 0.09283 0.00000 17 2S -0.00422 0.03988 0.00000 0.08681 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00197 0.03040 0.06962 0.02321 0.00000 22 2S -0.00422 0.03988 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00126 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00197 0.03040 0.06962 0.02321 0.00000 27 2S -0.00422 0.03988 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00126 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15686 7 3PX 0.00000 0.03242 8 3PY 0.00000 0.00000 0.03242 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00337 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00337 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 H 1S 0.03080 0.00000 0.03286 0.00000 -0.00094 17 2S 0.04372 0.00000 0.04607 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 22 2S 0.04372 0.03455 0.01152 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 27 2S 0.04372 0.03455 0.01152 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00743 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21037 17 2S 0.13216 0.19628 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01745 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01745 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21037 22 2S 0.13216 0.19628 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00404 0.00001 0.00000 0.00000 27 2S -0.00404 -0.01745 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21037 27 2S 0.13216 0.19628 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59351 3 2PX 0.67504 4 2PY 0.67504 5 2PZ 0.00000 6 3S 0.51207 7 3PX 0.21638 8 3PY 0.21638 9 3PZ 0.00000 10 4XX 0.01589 11 4YY 0.01589 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52521 17 2S 0.50007 18 3PX 0.00115 19 3PY 0.00503 20 3PZ 0.00000 21 3 H 1S 0.52521 22 2S 0.50007 23 3PX 0.00406 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52521 27 2S 0.50007 28 3PX 0.00406 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672719 0.410967 0.410967 0.410967 2 H 0.410967 0.671392 -0.025450 -0.025450 3 H 0.410967 -0.025450 0.671395 -0.025450 4 H 0.410967 -0.025450 -0.025450 0.671395 Mulliken atomic charges: 1 1 B 0.094381 2 H -0.031459 3 H -0.031461 4 H -0.031461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.7963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0141 YY= -9.0141 ZZ= -6.9743 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3599 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1127 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1127 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5056 YYYY= -22.5056 ZZZZ= -6.6171 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5019 XXZZ= -5.0842 YYZZ= -5.0842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.431571834670D+00 E-N=-7.543806811554D+01 KE= 2.632062117974D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771122 10.797475 2 O -0.512674 0.905366 3 O -0.350883 0.728735 4 O -0.350883 0.728734 5 V -0.066017 0.640311 6 V 0.168777 0.934521 7 V 0.179501 0.644102 8 V 0.179501 0.644105 9 V 0.381029 1.275937 10 V 0.381030 1.275933 11 V 0.444208 1.575596 12 V 0.473614 1.099740 13 V 0.903674 2.068777 14 V 0.903674 2.068777 15 V 0.913611 2.207159 16 V 1.170842 1.998493 17 V 1.170843 1.998492 18 V 1.576743 2.552641 19 V 1.621543 2.664265 20 V 1.621546 2.664269 21 V 2.006167 2.767976 22 V 2.212382 2.993192 23 V 2.393222 3.187733 24 V 2.393222 3.187734 25 V 2.553658 3.396125 26 V 2.553661 3.396129 27 V 3.003753 4.296850 28 V 3.246897 4.549845 29 V 3.246899 4.549852 30 V 3.461910 7.480713 Total kinetic energy from orbitals= 2.632062117974D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 mo Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68846 2 B 1 S Val( 2S) 0.98238 -0.10328 3 B 1 S Ryd( 3S) 0.00000 0.54812 4 B 1 S Ryd( 4S) 0.00000 3.40453 5 B 1 px Val( 2p) 0.85888 0.10746 6 B 1 px Ryd( 3p) 0.00000 0.37490 7 B 1 py Val( 2p) 0.85888 0.10746 8 B 1 py Ryd( 3p) 0.00000 0.37490 9 B 1 pz Val( 2p) 0.00000 -0.03557 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01499 12 B 1 dxz Ryd( 3d) 0.00000 1.39292 13 B 1 dyz Ryd( 3d) 0.00000 1.39292 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01499 15 B 1 dz2 Ryd( 3d) 0.00060 1.67425 16 H 2 S Val( 1S) 1.09860 -0.03942 17 H 2 S Ryd( 2S) 0.00013 0.73972 18 H 2 px Ryd( 2p) 0.00001 2.26042 19 H 2 py Ryd( 2p) 0.00045 2.89319 20 H 2 pz Ryd( 2p) 0.00000 2.18418 21 H 3 S Val( 1S) 1.09860 -0.03942 22 H 3 S Ryd( 2S) 0.00013 0.73972 23 H 3 px Ryd( 2p) 0.00034 2.73500 24 H 3 py Ryd( 2p) 0.00012 2.41862 25 H 3 pz Ryd( 2p) 0.00000 2.18418 26 H 4 S Val( 1S) 1.09860 -0.03942 27 H 4 S Ryd( 2S) 0.00013 0.73972 28 H 4 px Ryd( 2p) 0.00034 2.73500 29 H 4 py Ryd( 2p) 0.00012 2.41862 30 H 4 pz Ryd( 2p) 0.00000 2.18418 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29756 1.99964 2.70015 0.00266 4.70244 H 2 -0.09918 0.00000 1.09860 0.00059 1.09918 H 3 -0.09919 0.00000 1.09860 0.00059 1.09919 H 4 -0.09919 0.00000 1.09860 0.00059 1.09919 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9324% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99450 0.00550 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99486 ( 99.914% of 6) ================== ============================ Total Lewis 7.99450 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00508 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00550 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99829) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7414* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 2. (1.99829) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7414* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 3. (1.99829) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7414* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 4. (1.99964) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 0.0000 -0.0685 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.51%)p99.99( 99.49%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 -0.0593 0.0343 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.38%)p99.99( 99.62%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 0.0593 0.0343 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.38%)p99.99( 99.62%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00169) BD*( 1) B 1 - H 2 ( 54.96%) 0.7414* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 29. (0.00169) BD*( 1) B 1 - H 3 ( 54.96%) 0.7414* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0244 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00169) BD*( 1) B 1 - H 4 ( 54.96%) 0.7414* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.019 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.019 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.019 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.019 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.019 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.019 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99829 -0.43106 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99829 -0.43106 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99829 -0.43106 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68849 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54812 6. RY*( 1) B 1 0.00000 3.40453 7. RY*( 2) B 1 0.00000 0.37490 8. RY*( 3) B 1 0.00000 0.37490 9. RY*( 4) B 1 0.00000 -0.03557 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00463 12. RY*( 7) B 1 0.00000 1.39292 13. RY*( 8) B 1 0.00000 1.39292 14. RY*( 9) B 1 0.00000 2.00463 15. RY*( 10) B 1 0.00001 1.67024 16. RY*( 1) H 2 0.00013 0.75906 17. RY*( 2) H 2 0.00001 2.26042 18. RY*( 3) H 2 0.00000 2.87142 19. RY*( 4) H 2 0.00000 2.18418 20. RY*( 1) H 3 0.00013 0.75906 21. RY*( 2) H 3 0.00000 2.71919 22. RY*( 3) H 3 0.00001 2.41266 23. RY*( 4) H 3 0.00000 2.18418 24. RY*( 1) H 4 0.00013 0.75906 25. RY*( 2) H 4 0.00000 2.71919 26. RY*( 3) H 4 0.00001 2.41266 27. RY*( 4) H 4 0.00000 2.18418 28. BD*( 1) B 1 - H 2 0.00169 0.43953 29. BD*( 1) B 1 - H 3 0.00169 0.43953 30. BD*( 1) B 1 - H 4 0.00169 0.43953 ------------------------------- Total Lewis 7.99450 ( 99.9312%) Valence non-Lewis 0.00508 ( 0.0635%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP78|SP|RB3LYP|6-31G(d,p)|B1H3|ABC08|11-Oct-2012|0||# b 3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||BH3 mo||0,1|B ,0,0.,-0.00000004,0.|H,0,0.,1.19143459,0.|H,0,1.03180988,-0.59571728,0 .|H,0,-1.03180988,-0.59571728,0.||Version=EM64W-G09RevC.01|HF=-26.6153 226|RMSD=3.645e-009|Dipole=0.,0.0000033,0.|Quadrupole=-0.5055116,-0.50 55036,1.0110152,0.,0.,0.|PG=C02V [C2(B1H1),SGV(H2)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 12:45:40 2012.