Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1700. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\bh3-opt-3H(higherbasisset) \JW_bh3_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=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=1,40=1/1,7; 99/5=1,9=1/99; ----------- JW_bh3_freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00002 0. H 0.47415 1.094 0. H 0.71034 -0.95762 0. H -1.18449 -0.13646 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 0.474150 1.094002 0.000000 3 1 0 0.710339 -0.957620 0.000000 4 1 0 -1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192319 0.000000 3 H 1.192329 2.065173 0.000000 4 H 1.192326 2.065218 2.065110 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000016 0.000000 2 1 0 -0.474150 1.094002 0.000000 3 1 0 -0.710339 -0.957620 0.000000 4 1 0 1.184489 -0.136462 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1680127 235.1392287 117.5768099 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260136476 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 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 on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991291. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236075 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35078 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17928 0.17930 0.38114 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90327 0.90330 Alpha virt. eigenvalues -- 0.91301 1.17084 1.17086 1.57603 1.62058 Alpha virt. eigenvalues -- 1.62065 2.00618 2.21192 2.39231 2.39237 Alpha virt. eigenvalues -- 2.55210 2.55218 3.00182 3.24485 3.24491 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77140 -0.51254 -0.35080 -0.35078 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00001 0.00000 3 2PX 0.00000 0.00000 -0.23687 0.33444 0.00000 4 2PY 0.00000 -0.00001 0.33445 0.23687 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.07363 0.10397 0.00000 8 3PY 0.00000 0.00000 0.10396 0.07364 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00898 -0.01848 0.01293 0.00000 11 4YY -0.00974 0.00898 0.01848 -0.01293 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01493 -0.02134 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 -0.00070 0.16257 0.27454 0.05774 0.00000 17 2S 0.00307 0.11350 0.28587 0.06013 0.00000 18 3PX 0.00013 0.00406 0.00219 0.00596 0.00000 19 3PY -0.00029 -0.00937 -0.00808 0.00068 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.08727 -0.26662 0.00000 22 2S 0.00307 0.11350 -0.09087 -0.27765 0.00000 23 3PX 0.00019 0.00608 -0.00605 -0.00333 0.00000 24 3PY 0.00025 0.00820 0.00121 -0.00755 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.18727 0.20889 0.00000 27 2S 0.00307 0.11350 -0.19500 0.21752 0.00000 28 3PX -0.00031 -0.01015 0.00611 -0.00581 0.00000 29 3PY 0.00004 0.00117 0.00369 0.00461 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16839 0.17928 0.17930 0.38114 0.38115 1 1 B 1S -0.16530 0.00008 -0.00009 0.00000 0.00000 2 2S 0.24495 -0.00013 0.00015 -0.00004 -0.00004 3 2PX 0.00003 0.26361 0.17861 0.64214 -0.74589 4 2PY 0.00022 0.17860 -0.26363 -0.74587 -0.64215 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57139 -0.00129 0.00146 0.00000 0.00002 7 3PX 0.00017 1.52916 1.03619 -0.87471 1.01590 8 3PY 0.00126 1.03601 -1.52939 1.01605 0.87463 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00875 -0.01717 -0.02346 0.02900 -0.01646 11 4YY 0.00874 0.01715 0.02347 -0.02901 0.01645 12 4ZZ 0.02881 -0.00001 0.00002 0.00000 0.00000 13 4XY 0.00003 0.02710 -0.01981 0.01900 0.03349 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 -0.07818 -0.02051 0.10880 -0.21070 -0.06561 17 2S -1.26501 -0.35514 1.88487 -0.09606 -0.02987 18 3PX 0.00225 0.02157 0.00260 -0.01612 -0.00102 19 3PY -0.00518 0.00861 0.00503 0.03408 0.01234 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07803 0.10458 -0.03666 0.04853 0.21526 22 2S -1.26264 1.81130 -0.63537 0.02218 0.09803 23 3PX 0.00336 0.00422 0.01863 0.00191 0.02367 24 3PY 0.00454 -0.00742 -0.01231 0.00939 0.03038 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.08397 -0.07224 0.16215 -0.14967 27 2S -1.26386 -1.45421 -1.25173 0.07396 -0.06811 28 3PX -0.00561 -0.00098 -0.00441 -0.02849 0.02694 29 3PY 0.00066 0.01562 -0.01753 0.00613 -0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44414 0.47384 0.90327 0.90330 0.91301 1 1 B 1S 0.00000 -0.03927 0.00004 -0.00005 0.05073 2 2S 0.00000 -1.49866 -0.00123 0.00137 -1.40816 3 2PX 0.00000 0.00000 -0.48661 -0.33818 0.00010 4 2PY 0.00000 0.00004 -0.33816 0.48663 0.00079 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74751 0.00295 -0.00329 3.38215 7 3PX 0.00000 0.00000 1.19897 0.83330 -0.00024 8 3PY 0.00000 -0.00022 0.83320 -1.19911 -0.00199 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.21549 0.30181 0.15910 11 4YY 0.00000 -0.14031 -0.21522 -0.30211 0.15891 12 4ZZ 0.00000 0.04425 -0.00022 0.00025 -0.26094 13 4XY 0.00000 0.00001 -0.34867 0.24867 0.00053 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 -0.28177 0.16677 -0.82765 0.61127 17 2S 0.00000 -0.36571 -0.37114 1.84177 -1.40411 18 3PX 0.00000 0.00173 -0.05058 0.02109 -0.02111 19 3PY 0.00000 -0.00400 -0.00533 -0.07320 0.04880 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28178 -0.79883 0.26897 0.61320 22 2S 0.00000 -0.36596 1.77750 -0.59847 -1.40842 23 3PX 0.00000 0.00260 0.03074 -0.05230 -0.03181 24 3PY 0.00000 0.00350 0.06799 0.00823 -0.04282 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.63365 0.55692 0.61222 27 2S 0.00000 -0.36586 -1.41002 -1.23923 -1.40623 28 3PX 0.00000 -0.00433 0.05371 0.05476 0.05291 29 3PY 0.00000 0.00050 -0.03912 0.03109 -0.00603 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17086 1.57603 1.62058 1.62065 1 1 B 1S 0.00000 0.00000 0.06778 0.00002 -0.00001 2 2S 0.00000 0.00000 -0.01252 -0.00003 0.00002 3 2PX 0.00000 0.00000 0.00000 0.10890 0.15188 4 2PY 0.00000 0.00000 0.00005 -0.15190 0.10888 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57335 -0.00008 0.00006 7 3PX 0.00000 0.00000 0.00000 0.23566 0.32863 8 3PY 0.00000 0.00000 0.00017 -0.32873 0.23559 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42604 0.57497 0.39762 11 4YY 0.00000 0.00000 -0.42590 -0.57516 -0.39749 12 4ZZ 0.00000 0.00000 1.08899 0.00026 -0.00018 13 4XY 0.00000 0.00000 -0.00023 0.45906 -0.66402 14 4XZ -0.49908 0.71147 0.00000 0.00000 0.00000 15 4YZ 0.71146 0.49908 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41345 0.72873 -0.15769 17 2S 0.00000 0.00000 0.00187 -0.11118 0.02409 18 3PX 0.00000 0.00000 -0.03037 -0.11418 -0.24224 19 3PY 0.00000 0.00000 0.07001 0.11222 -0.13998 20 3PZ 0.22314 0.04587 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41384 -0.22770 0.70973 22 2S 0.00000 0.00000 0.00187 0.03473 -0.10839 23 3PX 0.00000 0.00000 -0.04548 -0.18976 -0.15585 24 3PY 0.00000 0.00000 -0.06137 0.19848 -0.06435 25 3PZ -0.07184 -0.21618 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41368 -0.50067 -0.55229 27 2S 0.00000 0.00000 0.00187 0.07637 0.08436 28 3PX 0.00000 0.00000 0.07585 -0.07716 -0.13358 29 3PY 0.00000 0.00000 -0.00880 0.22091 -0.17682 30 3PZ -0.15131 0.17030 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21192 2.39231 2.39237 2.55210 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 0.00001 0.00000 0.00000 0.00000 -0.24230 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.17338 5 2PZ 0.00000 -0.17265 -0.00001 0.00001 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.00006 0.00000 0.00000 0.00000 -0.38862 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.27809 9 3PZ 0.00000 -0.20021 -0.00001 0.00002 0.00000 10 4XX -0.00005 0.00000 0.00000 0.00000 0.19620 11 4YY 0.00005 0.00000 0.00000 0.00000 -0.19630 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00002 0.00000 0.00000 0.00000 -0.32718 14 4XZ 0.00000 0.00000 0.50441 0.35314 0.00000 15 4YZ 0.00000 -0.00004 0.35312 -0.50444 0.00000 16 2 H 1S -0.00003 0.00000 0.00000 0.00000 -0.03044 17 2S 0.00001 0.00000 0.00000 0.00000 0.12479 18 3PX -0.53023 0.00000 0.00000 0.00000 0.75270 19 3PY -0.22984 0.00000 0.00000 0.00000 0.24760 20 3PZ 0.00000 0.60460 -0.16822 0.82229 0.00000 21 3 H 1S -0.00004 0.00000 0.00000 0.00000 0.13762 22 2S 0.00001 0.00000 0.00000 0.00000 -0.56401 23 3PX 0.46428 0.00000 0.00000 0.00000 0.00451 24 3PY -0.34434 0.00000 0.00000 0.00000 -0.40907 25 3PZ 0.00000 0.60445 0.79633 -0.26551 0.00000 26 4 H 1S 0.00007 0.00000 0.00000 0.00000 -0.10717 27 2S -0.00002 0.00000 0.00000 0.00000 0.43929 28 3PX 0.06621 0.00000 0.00000 0.00000 -0.19021 29 3PY 0.57418 0.00000 0.00000 0.00000 0.56720 30 3PZ 0.00000 0.60452 -0.62800 -0.55694 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55218 3.00182 3.24485 3.24491 3.46267 1 1 B 1S 0.00001 -0.13588 -0.00006 0.00005 -0.45576 2 2S -0.00001 1.19271 0.00057 -0.00044 4.04082 3 2PX -0.17340 0.00000 -0.56555 -0.79545 -0.00001 4 2PY 0.24232 -0.00023 0.79548 -0.56553 -0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84633 0.00019 -0.00014 0.72671 7 3PX -0.27814 0.00000 -0.10510 -0.14784 0.00000 8 3PY 0.38869 -0.00012 0.14783 -0.10510 -0.00002 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.28343 0.13891 -0.77260 -0.53841 -2.35324 11 4YY -0.28329 0.13886 0.77225 0.53870 -2.35334 12 4ZZ 0.00002 -0.79561 -0.00031 0.00024 -1.89164 13 4XY 0.22662 0.00006 -0.62180 0.89202 0.00019 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 0.14129 -0.24760 -0.64925 0.13779 0.31092 17 2S -0.57936 -0.45650 -0.38292 0.08129 -0.16880 18 3PX 0.02281 -0.29430 -0.47730 -0.18354 0.12003 19 3PY 0.37480 0.67909 0.94268 -0.32353 -0.27701 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.04429 -0.24774 0.20526 -0.63115 0.31074 22 2S 0.18157 -0.45677 0.12099 -0.37211 -0.16886 23 3PX 0.67956 -0.44119 -0.03327 -0.68619 0.17977 24 3PY -0.37352 -0.59473 0.43981 -0.76748 0.24228 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.09700 -0.24769 0.44387 0.49342 0.31082 27 2S 0.39770 -0.45666 0.26170 0.29099 -0.16883 28 3PX -0.29672 0.73549 -0.69046 -0.81952 -0.29981 29 3PY -0.56816 -0.08469 0.30681 -0.10997 0.03447 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.01740 -0.00623 0.00000 11 4YY -0.02293 0.00491 -0.01740 0.00623 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.00720 -0.02009 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 -0.06620 0.10805 -0.09144 0.21099 0.00000 17 2S -0.03916 0.07582 -0.09521 0.21970 0.00000 18 3PX -0.00137 0.00271 0.00295 0.00429 0.00000 19 3PY 0.00316 -0.00626 0.00429 -0.00508 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.13700 -0.18468 0.00000 22 2S -0.03915 0.07582 -0.14266 -0.19231 0.00000 23 3PX -0.00205 0.00407 0.00064 -0.00562 0.00000 24 3PY -0.00277 0.00548 -0.00562 -0.00277 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 0.22844 -0.02631 0.00000 27 2S -0.03916 0.07582 0.23788 -0.02739 0.00000 28 3PX 0.00342 -0.00678 -0.00678 0.00134 0.00000 29 3PY -0.00039 0.00078 0.00134 0.00465 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00541 -0.00194 0.00000 0.00137 11 4YY 0.00536 -0.00541 0.00194 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00224 -0.00625 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 0.09100 -0.02842 0.06558 0.00000 -0.00572 17 2S 0.06342 -0.02960 0.06829 0.00000 -0.00703 18 3PX 0.00227 0.00092 0.00133 0.00000 0.00014 19 3PY -0.00523 0.00133 -0.00158 0.00000 0.00015 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.04259 -0.05741 0.00000 -0.00074 22 2S 0.06341 -0.04435 -0.05978 0.00000 -0.00184 23 3PX 0.00340 0.00020 -0.00175 0.00000 0.00024 24 3PY 0.00458 -0.00175 -0.00086 0.00000 -0.00010 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 0.07101 -0.00817 0.00000 0.01526 27 2S 0.06341 0.07395 -0.00851 0.00000 0.01481 28 3PX -0.00567 -0.00211 0.00042 0.00000 -0.00055 29 3PY 0.00065 0.00042 0.00145 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 -0.00004 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 0.01159 -0.00433 -0.01066 0.00000 0.00000 17 2S 0.01099 -0.00309 -0.01110 0.00000 0.00000 18 3PX 0.00000 -0.00011 -0.00032 0.00000 0.00000 19 3PY -0.00048 0.00026 0.00021 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00661 -0.00433 0.01398 0.00000 0.00000 22 2S 0.00580 -0.00309 0.01456 0.00000 0.00000 23 3PX -0.00003 -0.00017 0.00032 0.00000 0.00000 24 3PY 0.00038 -0.00022 0.00029 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00939 -0.00433 -0.00332 0.00000 0.00000 27 2S -0.01085 -0.00309 -0.00346 0.00000 0.00000 28 3PX 0.00020 0.00028 0.00007 0.00000 0.00000 29 3PY 0.00004 -0.00003 -0.00031 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 0.21027 17 2S 0.20081 0.19646 18 3PX 0.00321 0.00289 0.00011 19 3PY -0.00740 -0.00667 -0.00010 0.00031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04506 -0.00224 -0.00200 0.00000 22 2S -0.04505 -0.05956 -0.00278 -0.00104 0.00000 23 3PX -0.00173 -0.00247 -0.00002 -0.00002 0.00000 24 3PY 0.00246 0.00165 -0.00002 -0.00018 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00299 0.00027 0.00000 27 2S -0.04505 -0.05955 0.00266 0.00132 0.00000 28 3PX -0.00061 0.00049 -0.00013 0.00008 0.00000 29 3PY 0.00294 0.00293 0.00008 -0.00008 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19647 23 3PX 0.00481 0.00433 0.00017 24 3PY 0.00648 0.00584 0.00014 0.00025 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 0.00285 -0.00094 0.00000 27 2S -0.04506 -0.05956 0.00229 -0.00189 0.00000 28 3PX -0.00127 -0.00019 -0.00016 -0.00006 0.00000 29 3PY -0.00272 -0.00297 -0.00006 -0.00004 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.20081 0.19647 28 3PX -0.00802 -0.00722 0.00035 29 3PY 0.00092 0.00083 -0.00003 0.00007 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 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 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 -0.00196 0.03034 0.01465 0.07801 0.00000 17 2S -0.00421 0.03986 0.01373 0.07309 0.00000 18 3PX -0.00002 0.00026 0.00022 0.00072 0.00000 19 3PY -0.00011 0.00141 0.00072 0.00121 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.03289 0.05977 0.00000 22 2S -0.00421 0.03986 0.03082 0.05600 0.00000 23 3PX -0.00005 0.00059 -0.00001 0.00123 0.00000 24 3PY -0.00008 0.00108 0.00123 0.00041 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.09144 0.00121 0.00000 27 2S -0.00421 0.03986 0.08568 0.00114 0.00000 28 3PX -0.00013 0.00165 0.00207 0.00007 0.00000 29 3PY 0.00000 0.00002 0.00007 0.00066 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 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 0.00520 0.02768 0.00000 -0.00090 17 2S 0.04375 0.00729 0.03884 0.00000 -0.00261 18 3PX 0.00012 0.00012 0.00009 0.00000 -0.00001 19 3PY 0.00063 0.00009 -0.00001 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.01167 0.02121 0.00000 -0.00017 22 2S 0.04375 0.01638 0.02976 0.00000 -0.00073 23 3PX 0.00026 0.00002 0.00016 0.00000 0.00000 24 3PY 0.00048 0.00016 -0.00004 0.00000 -0.00002 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.03244 0.00043 0.00000 0.00718 27 2S 0.04375 0.04553 0.00060 0.00000 0.00701 28 3PX 0.00073 0.00005 0.00001 0.00000 0.00022 29 3PY 0.00001 0.00001 0.00023 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 0.00482 -0.00042 0.00255 0.00000 0.00000 17 2S 0.00501 -0.00109 0.00086 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 19 3PY 0.00013 -0.00002 0.00005 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00226 -0.00042 0.00439 0.00000 0.00000 22 2S 0.00250 -0.00109 0.00148 0.00000 0.00000 23 3PX -0.00001 -0.00001 0.00003 0.00000 0.00000 24 3PY 0.00005 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00042 0.00025 0.00000 0.00000 27 2S -0.00384 -0.00109 0.00008 0.00000 0.00000 28 3PX -0.00002 -0.00002 0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00008 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 0.21027 17 2S 0.13219 0.19646 18 3PX 0.00000 0.00000 0.00011 19 3PY 0.00000 0.00000 0.00000 0.00031 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 22 2S -0.00403 -0.01744 0.00002 0.00007 0.00000 23 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00011 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 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 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 0.21027 22 2S 0.13219 0.19647 23 3PX 0.00000 0.00000 0.00017 24 3PY 0.00000 0.00000 0.00000 0.00025 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 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00008 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 0.21027 27 2S 0.13219 0.19647 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.67455 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21655 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00176 19 3PY 0.00441 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00252 24 3PY 0.00365 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00497 29 3PY 0.00120 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410815 0.410813 0.410813 2 H 0.410815 0.671537 -0.025421 -0.025418 3 H 0.410813 -0.025421 0.671550 -0.025426 4 H 0.410813 -0.025418 -0.025426 0.671545 Mulliken charges: 1 1 B 0.094546 2 H -0.031514 3 H -0.031516 4 H -0.031516 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0170 ZZ= -6.9774 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6798 ZZ= 1.3598 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1069 YYY= 0.0383 ZZZ= 0.0000 XYY= -0.1069 XXY= -0.0383 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5343 ZZZZ= -6.6224 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.426013647592D+00 E-N=-7.542477183732D+01 KE= 2.631792451086D+01 Symmetry A' KE= 2.631792451086D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771401 10.797555 2 O -0.512536 0.904876 3 O -0.350802 0.728267 4 O -0.350785 0.728265 5 V -0.066052 0.640364 6 V 0.168390 0.935062 7 V 0.179280 0.644594 8 V 0.179300 0.644601 9 V 0.381144 1.276253 10 V 0.381149 1.276285 11 V 0.444138 1.575600 12 V 0.473845 1.100125 13 V 0.903267 2.068370 14 V 0.903304 2.068454 15 V 0.913009 2.206177 16 V 1.170845 1.998400 17 V 1.170859 1.998410 18 V 1.576027 2.551405 19 V 1.620580 2.662700 20 V 1.620654 2.662782 21 V 2.006182 2.767805 22 V 2.211920 2.992403 23 V 2.392311 3.186713 24 V 2.392366 3.186777 25 V 2.552096 3.394105 26 V 2.552175 3.394189 27 V 3.001822 4.298306 28 V 3.244849 4.546077 29 V 3.244907 4.546138 30 V 3.462673 7.477850 Total kinetic energy from orbitals= 2.631792451086D+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: JW_bh3_freq Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40510 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10696 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01323 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01319 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00008 2.35976 19 H 2 py Ryd( 2p) 0.00038 2.79187 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09853 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73982 23 H 3 px Ryd( 2p) 0.00017 2.48413 24 H 3 py Ryd( 2p) 0.00029 2.66749 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00044 2.88353 29 H 4 py Ryd( 2p) 0.00002 2.26810 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09853 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% 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 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) 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 -0.3245 0.0000 0.7487 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0193 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0081 -0.0186 0.0000 2. (1.99827) 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 -0.4862 0.0000 -0.6554 0.0000 0.0000 0.0000 0.0270 0.0000 0.0000 -0.0082 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0121 0.0163 0.0000 3. (1.99827) 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 0.8107 0.0000 -0.0934 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0275 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0201 0.0023 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( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0274 -0.0633 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.08%)p99.99( 99.92%) 18. (0.00000) RY*( 3) H 2 s( 0.44%)p99.99( 99.56%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0412 0.0554 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.18%)p99.99( 99.82%) 22. (0.00000) RY*( 3) H 3 s( 0.33%)p99.99( 99.67%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0686 0.0077 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 0.52%)p99.99( 99.48%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.3245 0.0000 0.7487 0.0000 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0193 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0081 -0.0186 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4862 0.0000 -0.6554 0.0000 0.0000 0.0000 0.0270 0.0000 0.0000 -0.0082 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0121 0.0163 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8107 0.0000 -0.0934 0.0000 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0275 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0201 0.0023 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 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 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 1.99827 -0.43090 30(g),29(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43088 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40510 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00289 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00285 15. RY*( 10) B 1 0.00001 1.66962 16. RY*( 1) H 2 0.00013 0.75927 17. RY*( 2) H 2 0.00001 2.35587 18. RY*( 3) H 2 0.00000 2.77386 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75930 21. RY*( 2) H 3 0.00001 2.47702 22. RY*( 3) H 3 0.00000 2.65269 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00001 2.25982 26. RY*( 3) H 4 0.00000 2.86990 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43841 29. BD*( 1) B 1 - H 3 0.00171 0.43840 30. BD*( 1) B 1 - H 4 0.00171 0.43840 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RB3LYP|6-31G(d,p)|B1H3|JCW311|27-Feb -2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||JW_bh3_f req||0,1|B,0,0.,0.00001597,0.|H,0,0.47415015,1.09400226,0.|H,0,0.71033 932,-0.95762028,0.|H,0,-1.18448947,-0.13646184,0.||Version=EM64W-G09Re vD.01|State=1-A'|HF=-26.6153236|RMSD=6.532e-009|Dipole=-0.0000022,0.00 00243,0.|Quadrupole=-0.505502,-0.5054394,1.0109414,0.0000874,0.,0.|PG= CS [SG(B1H3)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 17:09:41 2014.