Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Day 4\jg2710_BH3opt_hpcinput_NBO.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; ---------- BH3 Opt MO ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.57091 -1.04722 0. H 0.62117 1.01814 0. H -1.19208 0.02894 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000028 0.000000 2 1 0 0.570912 -1.047225 0.000000 3 1 0 0.621171 1.018137 0.000000 4 1 0 -1.192083 0.028945 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192761 0.000000 3 H 1.192644 2.065973 0.000000 4 H 1.192434 2.065500 2.065525 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 0.000028 0.000000 2 1 0 -0.570912 -1.047225 0.000000 3 1 0 -0.621171 1.018137 0.000000 4 1 0 1.192083 0.028945 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1099676 234.9700430 117.5199922 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 7.4242193017 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) = -26.6153235834 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06606 0.16826 0.17920 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44412 0.47392 0.90313 0.90319 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62051 2.00619 2.21177 2.39199 2.39212 Alpha virt. eigenvalues -- 2.55149 2.55180 3.00120 3.24403 3.24442 Alpha virt. eigenvalues -- 3.46292 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 -0.06606 1 1 B 1S 0.99266 -0.19933 -0.00002 0.00003 0.00000 2 2S 0.05461 0.33252 0.00003 -0.00004 0.00000 3 2PX 0.00000 0.00011 -0.28092 0.29837 0.00000 4 2PY 0.00000 0.00002 0.29835 0.28088 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27990 0.00006 -0.00010 0.00000 7 3PX 0.00000 0.00001 -0.08734 0.09278 0.00000 8 3PY 0.00000 0.00000 0.09277 0.08736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 -0.01422 0.01750 0.00000 11 4YY -0.00974 0.00899 0.01423 -0.01751 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02021 -0.01642 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16249 -0.08723 -0.26664 0.00000 17 2S 0.00307 0.11348 -0.09085 -0.27774 0.00000 18 3PX 0.00015 0.00489 -0.00615 -0.00225 0.00000 19 3PY 0.00027 0.00896 0.00036 -0.00793 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16253 0.27453 0.05772 0.00000 22 2S 0.00307 0.11351 0.28593 0.06011 0.00000 23 3PX 0.00016 0.00532 0.00328 0.00580 0.00000 24 3PY -0.00027 -0.00871 -0.00770 0.00150 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16262 -0.18727 0.20884 0.00000 27 2S 0.00307 0.11355 -0.19502 0.21751 0.00000 28 3PX -0.00031 -0.01021 0.00554 -0.00639 0.00000 29 3PY -0.00001 -0.00025 0.00450 0.00376 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 -- 0.16826 0.17920 0.17924 0.38117 0.38120 1 1 B 1S -0.16533 -0.00064 -0.00050 -0.00001 0.00000 2 2S 0.24496 0.00096 0.00077 -0.00043 -0.00040 3 2PX -0.00164 0.22772 0.22277 -0.95518 -0.23771 4 2PY -0.00023 0.22291 -0.22783 0.23768 -0.95522 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56952 0.01102 0.00837 0.00084 0.00057 7 3PX -0.00851 1.31955 1.29134 1.30117 0.32375 8 3PY -0.00102 1.29099 -1.31993 -0.32401 1.30191 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00887 -0.02216 -0.01872 -0.03174 -0.01043 11 4YY 0.00858 0.02224 0.01879 0.03169 0.01038 12 4ZZ 0.02881 0.00011 0.00009 0.00001 0.00000 13 4XY 0.00000 0.02166 -0.02563 -0.01201 0.03665 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 -0.07851 0.10566 -0.03261 0.05563 0.21338 17 2S -1.26821 1.82824 -0.56558 0.02518 0.09824 18 3PX 0.00263 0.00441 0.02035 0.00833 0.01736 19 3PY 0.00503 -0.00636 -0.00986 0.00682 0.03408 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07844 -0.02514 0.10773 0.15690 -0.15508 22 2S -1.26687 -0.43602 1.86495 0.07185 -0.07153 23 3PX 0.00286 0.02009 0.00268 0.01714 -0.01191 24 3PY -0.00489 0.01127 0.00579 -0.02247 0.02524 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07761 -0.08135 -0.07573 -0.21285 -0.05855 27 2S -1.25414 -1.40825 -1.31176 -0.09733 -0.02671 28 3PX -0.00563 -0.00308 -0.00208 0.03808 0.01036 29 3PY -0.00015 0.01603 -0.01734 -0.00019 0.00428 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44412 0.47392 0.90313 0.90319 0.91282 1 1 B 1S 0.00000 -0.03926 -0.00037 -0.00032 0.05071 2 2S 0.00000 -1.49877 0.01026 0.00880 -1.40804 3 2PX 0.00000 0.00044 -0.39901 -0.43800 -0.00575 4 2PY 0.00000 0.00022 -0.43797 0.39907 -0.00070 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74684 -0.02421 -0.02088 3.38086 7 3PX 0.00000 -0.00014 0.98286 1.07899 0.01439 8 3PY 0.00000 -0.00043 1.07887 -0.98315 0.00173 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.26788 0.25419 0.16252 11 4YY 0.00000 -0.14034 -0.27010 -0.25609 0.15527 12 4ZZ 0.00000 0.04427 0.00183 0.00157 -0.26073 13 4XY 0.00000 0.00000 -0.29450 0.31056 -0.00027 14 4XZ 0.00001 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 -0.28194 -0.82420 0.19654 0.60755 17 2S 0.00000 -0.36553 1.83305 -0.43677 -1.39511 18 3PX 0.00000 0.00205 0.02559 -0.05075 -0.02559 19 3PY 0.00000 0.00375 0.07146 0.00728 -0.04609 20 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28186 0.23198 -0.81383 0.60889 22 2S 0.00000 -0.36527 -0.51563 1.81030 -1.39829 23 3PX 0.00000 0.00224 -0.05154 0.02677 -0.02792 24 3PY 0.00000 -0.00368 -0.00667 -0.07048 0.04489 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28171 0.57870 0.60582 0.62029 27 2S 0.00000 -0.36588 -1.28706 -1.34747 -1.42414 28 3PX 0.00000 -0.00436 0.05365 0.05443 0.05395 29 3PY 0.00000 -0.00011 -0.03446 0.03553 0.00126 30 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17087 1.57580 1.62013 1.62051 1 1 B 1S 0.00000 0.00000 0.06773 0.00009 0.00016 2 2S 0.00000 0.00000 -0.01201 -0.00015 -0.00027 3 2PX 0.00000 0.00000 0.00019 0.00683 -0.18635 4 2PY 0.00000 0.00000 0.00016 -0.18617 -0.00673 5 2PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57343 -0.00053 -0.00116 7 3PX 0.00000 0.00000 0.00071 0.01479 -0.40423 8 3PY 0.00000 0.00000 0.00054 -0.40450 -0.01465 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42450 -0.02603 -0.69962 11 4YY 0.00000 0.00000 -0.42737 0.02508 0.69785 12 4ZZ 0.00000 0.00000 1.08889 0.00125 0.00229 13 4XY 0.00000 0.00000 -0.00086 0.80680 -0.02954 14 4XZ -0.42279 0.75934 0.00000 0.00000 0.00000 15 4YZ 0.75933 0.42282 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41483 -0.64016 -0.37947 17 2S 0.00000 0.00000 0.00165 0.09756 0.05814 18 3PX 0.00000 0.00000 -0.03703 -0.06504 0.25159 19 3PY 0.00000 0.00000 -0.06716 0.18396 -0.04907 20 3PZ -0.12171 -0.19260 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41338 0.65024 -0.36393 22 2S 0.00000 0.00000 0.00183 -0.09896 0.05564 23 3PX 0.00000 0.00000 -0.04035 0.04988 0.25028 24 3PY 0.00000 0.00000 0.06486 0.18552 0.06585 25 3PZ 0.22764 -0.00907 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41206 -0.00848 0.74614 27 2S 0.00000 0.00000 0.00220 0.00125 -0.11371 28 3PX 0.00000 0.00000 0.07605 -0.00861 0.15180 29 3PY 0.00000 0.00000 0.00155 0.28389 0.00703 30 3PZ -0.10596 0.20168 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00619 2.21177 2.39199 2.39212 2.55149 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 2 2S 0.00000 0.00000 0.00000 0.00000 0.00038 3 2PX 0.00003 0.00000 0.00000 0.00000 -0.29621 4 2PY -0.00005 0.00000 0.00000 0.00000 -0.02679 5 2PZ 0.00000 -0.17237 0.00018 0.00018 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00014 7 3PX -0.00013 0.00000 0.00000 0.00000 -0.47604 8 3PY 0.00003 0.00000 0.00000 0.00000 -0.04290 9 3PZ 0.00000 -0.20030 0.00006 0.00010 0.00000 10 4XX -0.00008 0.00000 0.00000 0.00000 0.34453 11 4YY 0.00008 0.00000 0.00000 0.00000 -0.34434 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00030 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.00672 14 4XZ 0.00000 0.00028 0.31926 0.52628 0.00000 15 4YZ 0.00000 0.00003 0.52616 -0.31928 0.00000 16 2 H 1S -0.00016 0.00000 0.00000 0.00000 0.08033 17 2S 0.00014 0.00000 0.00000 0.00000 -0.32933 18 3PX 0.50759 0.00000 0.00000 0.00000 0.49791 19 3PY -0.27654 0.00000 0.00000 0.00000 -0.48841 20 3PZ 0.00000 0.60482 0.83809 -0.03900 0.00000 21 3 H 1S 0.00009 0.00000 0.00000 0.00000 0.06395 22 2S -0.00016 0.00000 0.00000 0.00000 -0.26208 23 3PX -0.49332 0.00000 0.00000 0.00000 0.53913 24 3PY -0.30087 0.00000 0.00000 0.00000 0.50646 25 3PZ 0.00000 0.60476 -0.38598 0.74504 0.00000 26 4 H 1S 0.00007 0.00000 0.00000 0.00000 -0.14441 27 2S 0.00002 0.00000 0.00000 0.00000 0.59103 28 3PX -0.01397 0.00000 0.00000 0.00000 -0.34224 29 3PY 0.57788 0.00000 0.00000 0.00000 0.04462 30 3PZ 0.00000 0.60392 -0.45295 -0.70714 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55180 3.00120 3.24403 3.24442 3.46292 1 1 B 1S -0.00003 -0.13623 0.00003 0.00032 -0.45566 2 2S 0.00010 1.19392 -0.00060 -0.00191 4.04062 3 2PX 0.02670 0.00000 -0.00109 0.97543 0.00053 4 2PY -0.29659 -0.00041 -0.97469 -0.00135 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.84708 -0.00030 -0.00035 0.72572 7 3PX 0.04302 0.00012 -0.00024 0.18165 0.00025 8 3PY -0.47618 -0.00018 -0.18167 -0.00022 0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00603 0.13658 -0.07012 0.94068 -2.35253 11 4YY 0.00578 0.13819 0.06955 -0.93673 -2.35402 12 4ZZ -0.00011 -0.79661 0.00035 0.00096 -1.89132 13 4XY -0.39759 0.00037 1.08357 0.08052 0.00011 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 0.12002 -0.24736 -0.58170 0.31616 0.31076 17 2S -0.49249 -0.45690 -0.34368 0.18692 -0.16811 18 3PX -0.53005 -0.35490 -0.32558 0.48001 0.14512 19 3PY -0.03519 -0.65004 -0.90036 0.32402 0.26565 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12954 -0.24699 0.56535 0.34559 0.31089 22 2S 0.53150 -0.45649 0.33409 0.20430 -0.16824 23 3PX 0.46459 -0.38575 0.34366 0.51360 0.15779 24 3PY -0.07640 0.63117 -0.86772 -0.34501 -0.25820 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00950 -0.24683 0.01719 -0.66348 0.31033 27 2S -0.03889 -0.45688 0.01019 -0.39150 -0.16879 28 3PX 0.00280 0.73937 -0.02063 1.07831 -0.30128 29 3PY 0.80574 0.01784 -0.30406 0.01836 -0.00735 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX -0.00002 0.00003 0.33587 4 2PY -0.00001 0.00001 -0.00001 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14535 0.18429 -0.00004 -0.00001 0.00000 7 3PX 0.00000 -0.00001 0.10444 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.01844 0.00135 0.00000 11 4YY -0.02292 0.00492 -0.01844 -0.00135 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00156 -0.02128 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 -0.06617 0.10800 -0.11007 -0.20183 0.00000 17 2S -0.03916 0.07582 -0.11467 -0.21023 0.00000 18 3PX -0.00165 0.00327 0.00212 -0.00493 0.00000 19 3PY -0.00303 0.00599 -0.00493 -0.00424 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10803 -0.11976 0.19624 0.00000 22 2S -0.03916 0.07583 -0.12475 0.20439 0.00000 23 3PX -0.00180 0.00355 0.00162 0.00522 0.00000 24 3PY 0.00294 -0.00582 0.00522 -0.00375 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10805 0.22987 0.00558 0.00000 27 2S -0.03915 0.07583 0.23939 0.00582 0.00000 28 3PX 0.00345 -0.00682 -0.00693 -0.00028 0.00000 29 3PY 0.00008 -0.00017 -0.00028 0.00480 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX -0.00002 0.03247 8 3PY -0.00001 0.00001 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00573 0.00042 0.00000 0.00137 11 4YY 0.00537 -0.00573 -0.00042 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00048 -0.00662 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 0.09103 -0.03424 -0.06277 0.00000 -0.00392 17 2S 0.06347 -0.03567 -0.06538 0.00000 -0.00516 18 3PX 0.00273 0.00066 -0.00153 0.00000 0.00018 19 3PY 0.00501 -0.00153 -0.00132 0.00000 -0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09103 -0.03724 0.06102 0.00000 -0.00285 22 2S 0.06346 -0.03879 0.06356 0.00000 -0.00405 23 3PX 0.00297 0.00050 0.00162 0.00000 0.00020 24 3PY -0.00487 0.00162 -0.00117 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09099 0.07147 0.00174 0.00000 0.01558 27 2S 0.06339 0.07443 0.00182 0.00000 0.01514 28 3PX -0.00570 -0.00215 -0.00009 0.00000 -0.00056 29 3PY -0.00014 -0.00009 0.00149 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 0.00979 -0.00432 0.01228 0.00000 0.00000 17 2S 0.00912 -0.00309 0.01279 0.00000 0.00000 18 3PX -0.00001 -0.00013 0.00032 0.00000 0.00000 19 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00873 -0.00433 -0.01299 0.00000 0.00000 22 2S 0.00801 -0.00309 -0.01353 0.00000 0.00000 23 3PX -0.00002 -0.00015 -0.00032 0.00000 0.00000 24 3PY -0.00042 0.00024 0.00026 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00971 -0.00433 0.00071 0.00000 0.00000 27 2S -0.01119 -0.00309 0.00074 0.00000 0.00000 28 3PX 0.00020 0.00028 -0.00001 0.00000 0.00000 29 3PY -0.00001 0.00001 -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 0.21022 17 2S 0.20084 0.19657 18 3PX 0.00386 0.00348 0.00013 19 3PY 0.00708 0.00638 0.00012 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00205 0.00219 0.00000 22 2S -0.04506 -0.05957 -0.00268 0.00129 0.00000 23 3PX -0.00194 -0.00261 -0.00001 0.00001 0.00000 24 3PY -0.00229 -0.00141 0.00000 -0.00019 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04508 0.00295 -0.00053 0.00000 27 2S -0.04507 -0.05959 0.00253 -0.00155 0.00000 28 3PX -0.00088 0.00022 -0.00014 -0.00008 0.00000 29 3PY -0.00287 -0.00296 -0.00007 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21023 22 2S 0.20083 0.19653 23 3PX 0.00420 0.00378 0.00015 24 3PY -0.00689 -0.00620 -0.00013 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 0.00292 0.00068 0.00000 27 2S -0.04506 -0.05958 0.00245 0.00168 0.00000 28 3PX -0.00101 0.00008 -0.00015 0.00007 0.00000 29 3PY 0.00283 0.00297 0.00007 -0.00005 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.20082 0.19649 28 3PX -0.00806 -0.00726 0.00035 29 3PY -0.00020 -0.00018 0.00001 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33587 4 2PY 0.00000 0.00000 0.00000 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15624 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 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 0.03030 0.02122 0.07136 0.00000 17 2S -0.00421 0.03985 0.01990 0.06692 0.00000 18 3PX -0.00003 0.00038 0.00009 0.00095 0.00000 19 3PY -0.00010 0.00129 0.00095 0.00088 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03032 0.02512 0.06747 0.00000 22 2S -0.00421 0.03986 0.02356 0.06326 0.00000 23 3PX -0.00004 0.00045 0.00004 0.00106 0.00000 24 3PY -0.00009 0.00122 0.00106 0.00070 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.09258 0.00005 0.00000 27 2S -0.00421 0.03986 0.08677 0.00005 0.00000 28 3PX -0.00013 0.00167 0.00215 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00070 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03248 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 0.03079 0.00754 0.02535 0.00000 -0.00072 17 2S 0.04378 0.01058 0.03558 0.00000 -0.00196 18 3PX 0.00017 0.00008 0.00012 0.00000 -0.00001 19 3PY 0.00057 0.00012 -0.00002 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.00892 0.02396 0.00000 -0.00057 22 2S 0.04377 0.01252 0.03363 0.00000 -0.00156 23 3PX 0.00020 0.00006 0.00014 0.00000 -0.00001 24 3PY 0.00054 0.00014 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.03286 0.00002 0.00000 0.00741 27 2S 0.04373 0.04612 0.00003 0.00000 0.00719 28 3PX 0.00074 0.00005 0.00000 0.00000 0.00023 29 3PY 0.00000 0.00000 0.00024 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 0.00381 -0.00042 0.00339 0.00000 0.00000 17 2S 0.00408 -0.00109 0.00114 0.00000 0.00000 18 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 19 3PY 0.00010 -0.00002 0.00007 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00325 -0.00042 0.00379 0.00000 0.00000 22 2S 0.00354 -0.00109 0.00127 0.00000 0.00000 23 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 24 3PY 0.00008 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 -0.00042 0.00001 0.00000 0.00000 27 2S -0.00395 -0.00109 0.00000 0.00000 0.00000 28 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00009 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 0.21022 17 2S 0.13221 0.19657 18 3PX 0.00000 0.00000 0.00013 19 3PY 0.00000 0.00000 0.00000 0.00029 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00000 0.00001 0.00000 22 2S -0.00402 -0.01743 0.00000 0.00009 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00009 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 -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 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 0.21023 22 2S 0.13220 0.19653 23 3PX 0.00000 0.00000 0.00015 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 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 0.21026 27 2S 0.13220 0.19649 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 0.59337 3 2PX 0.67444 4 2PY 0.67435 5 2PZ 0.00000 6 3S 0.51277 7 3PX 0.21659 8 3PY 0.21661 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01101 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52479 17 2S 0.50060 18 3PX 0.00203 19 3PY 0.00413 20 3PZ 0.00000 21 3 H 1S 0.52482 22 2S 0.50055 23 3PX 0.00220 24 3PY 0.00397 25 3PZ 0.00000 26 4 H 1S 0.52489 27 2S 0.50045 28 3PX 0.00502 29 3PY 0.00115 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673111 0.410749 0.410763 0.410781 2 H 0.410749 0.671625 -0.025395 -0.025423 3 H 0.410763 -0.025395 0.671584 -0.025418 4 H 0.410781 -0.025423 -0.025418 0.671567 Mulliken charges: 1 1 B 0.094596 2 H -0.031555 3 H -0.031534 4 H -0.031507 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9785 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1145 YYY= -0.0079 ZZZ= 0.0000 XYY= -0.1131 XXY= 0.0084 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5398 YYYY= -22.5469 ZZZZ= -6.6242 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5145 XXZZ= -5.0918 YYZZ= -5.0933 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424219301730D+00 E-N=-7.542047842490D+01 KE= 2.631705412058D+01 Symmetry A' KE= 2.631705412058D+01 Symmetry A" KE= 2.239378851501D-65 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771491 10.797581 2 O -0.512492 0.904718 3 O -0.350779 0.728127 4 O -0.350750 0.728101 5 V -0.066064 0.640382 6 V 0.168264 0.935230 7 V 0.179204 0.644772 8 V 0.179238 0.644748 9 V 0.381166 1.276358 10 V 0.381203 1.276397 11 V 0.444116 1.575601 12 V 0.473919 1.100250 13 V 0.903127 2.068238 14 V 0.903192 2.068358 15 V 0.912815 2.205849 16 V 1.170842 1.998364 17 V 1.170868 1.998390 18 V 1.575796 2.551005 19 V 1.620125 2.662019 20 V 1.620511 2.662478 21 V 2.006186 2.767750 22 V 2.211770 2.992149 23 V 2.391990 3.186349 24 V 2.392117 3.186503 25 V 2.551488 3.393309 26 V 2.551800 3.393708 27 V 3.001198 4.298768 28 V 3.244034 4.544467 29 V 3.244418 4.545334 30 V 3.462919 7.476934 Total kinetic energy from orbitals= 2.631705412058D+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 Opt MO 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 -6.68905 2 B 1 S Val( 2S) 0.98310 -0.10418 3 B 1 S Ryd( 3S) 0.00000 0.54796 4 B 1 S Ryd( 4S) 0.00000 3.40528 5 B 1 px Val( 2p) 0.85868 0.10681 6 B 1 px Ryd( 3p) 0.00000 0.37505 7 B 1 py Val( 2p) 0.85866 0.10677 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03572 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01243 12 B 1 dxz Ryd( 3d) 0.00000 1.39242 13 B 1 dyz Ryd( 3d) 0.00000 1.39239 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01285 15 B 1 dz2 Ryd( 3d) 0.00060 1.67340 16 H 2 S Val( 1S) 1.09849 -0.03997 17 H 2 S Ryd( 2S) 0.00012 0.73990 18 H 2 px Ryd( 2p) 0.00011 2.40427 19 H 2 py Ryd( 2p) 0.00035 2.74643 20 H 2 pz Ryd( 2p) 0.00000 2.18349 21 H 3 S Val( 1S) 1.09849 -0.03993 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00013 2.43096 24 H 3 py Ryd( 2p) 0.00033 2.71994 25 H 3 pz Ryd( 2p) 0.00000 2.18354 26 H 4 S Val( 1S) 1.09852 -0.03983 27 H 4 S Ryd( 2S) 0.00012 0.73978 28 H 4 px Ryd( 2p) 0.00045 2.89125 29 H 4 py Ryd( 2p) 0.00001 2.26009 30 H 4 pz Ryd( 2p) 0.00000 2.18364 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29726 1.99964 2.70044 0.00266 4.70274 H 2 -0.09908 0.00000 1.09849 0.00059 1.09908 H 3 -0.09908 0.00000 1.09849 0.00059 1.09908 H 4 -0.09910 0.00000 1.09852 0.00059 1.09910 ======================================================================= * 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 7.99442 0.00558 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99478 ( 99.913% of 6) ================== ============================ Total Lewis 7.99442 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00558 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) 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 -0.3907 0.0000 -0.7164 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 -0.0153 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0097 0.0178 0.0000 2. (1.99826) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4251 0.0000 0.6965 0.0000 0.0000 0.0000 -0.0251 0.0000 0.0000 -0.0129 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0105 -0.0173 0.0000 3. (1.99826) 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 0.8158 0.0000 0.0198 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0282 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0005 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 0.0335 0.0606 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 18. (0.00000) RY*( 3) H 2 s( 0.40%)p99.99( 99.60%) 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 0.0362 -0.0589 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 22. (0.00000) RY*( 3) H 3 s( 0.38%)p99.99( 99.62%) 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 -0.0691 -0.0018 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. (0.00172) 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 -0.3907 0.0000 -0.7164 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 -0.0153 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0097 0.0178 0.0000 29. (0.00172) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4251 0.0000 0.6965 0.0000 0.0000 0.0000 -0.0251 0.0000 0.0000 -0.0129 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0105 -0.0173 0.0000 30. (0.00172) 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 0.8158 0.0000 0.0198 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0282 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0005 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 1.99826 -0.43079 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43084 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43087 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68908 24(v),20(v),16(v) 5. LP*( 1) B 1 0.00000 0.54796 6. RY*( 1) B 1 0.00000 3.40528 7. RY*( 2) B 1 0.00000 0.37504 8. RY*( 3) B 1 0.00000 0.37505 9. RY*( 4) B 1 0.00000 -0.03572 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00211 12. RY*( 7) B 1 0.00000 1.39242 13. RY*( 8) B 1 0.00000 1.39239 14. RY*( 9) B 1 0.00000 2.00251 15. RY*( 10) B 1 0.00001 1.66941 16. RY*( 1) H 2 0.00013 0.75943 17. RY*( 2) H 2 0.00001 2.39972 18. RY*( 3) H 2 0.00000 2.72903 19. RY*( 4) H 2 0.00000 2.18349 20. RY*( 1) H 3 0.00013 0.75935 21. RY*( 2) H 3 0.00001 2.42558 22. RY*( 3) H 3 0.00000 2.70339 23. RY*( 4) H 3 0.00000 2.18354 24. RY*( 1) H 4 0.00013 0.75931 25. RY*( 2) H 4 0.00001 2.25972 26. RY*( 3) H 4 0.00000 2.86966 27. RY*( 4) H 4 0.00000 2.18364 28. BD*( 1) B 1 - H 2 0.00172 0.43784 29. BD*( 1) B 1 - H 3 0.00172 0.43799 30. BD*( 1) B 1 - H 4 0.00172 0.43828 ------------------------------- Total Lewis 7.99442 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-105|SP|RB3LYP|6-31G(d,p)|B1H3|JG2710|15-Nov -2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BH3 Opt MO||0,1|B,0,0.,0.00002848,0.|H,0,0.57091189,-1.04722451,0.|H,0,0.62117 124,1.01813737,0.|H,0,-1.19208313,0.02894476,0.||Version=EM64W-G09RevD .01|State=1-A'|HF=-26.6153236|RMSD=2.306e-009|Dipole=-0.0000945,0.0000 753,0.|Quadrupole=-0.5055585,-0.5053573,1.0109158,0.0001354,0.,0.|PG=C S [SG(B1H3)]||@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney 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 Fri Nov 15 16:32:54 2013.