Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69296/Gau-20382.inp -scrdir=/home/scan-user-1/run/69296/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20383. 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: EM64L-G09RevC.01 23-Sep-2011 17-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3614035.cx1b/rwf --------------------------------------------------- # 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=1/1,7; 99/5=1,9=1/99; ---------------- BH3 optimisation ---------------- 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 1.191433 0.000000 3 1 0 -1.031811 -0.595717 0.000000 4 1 0 1.031811 -0.595717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191433 0.000000 3 H 1.191433 2.063623 0.000000 4 H 1.191433 2.063623 2.063623 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard 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 1.191433 0.000000 3 1 0 -1.031811 -0.595717 0.000000 4 1 0 1.031811 -0.595717 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.5057266 235.5057266 117.7528633 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4315712310 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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=1020667. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153225232 A.U. after 9 cycles Convg = 0.1346D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. 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 -- 1.62154 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 (A1')--O (A1')--O (E')--O (E')--O (A2")--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 0.00000 0.40998 0.00000 4 2PY 0.00000 0.00000 0.40998 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48404 6 3S -0.01702 0.27954 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12732 0.00000 8 3PY 0.00000 0.00000 0.12732 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61551 10 4XX -0.00975 0.00897 -0.02255 0.00000 0.00000 11 4YY -0.00975 0.00897 0.02255 0.00000 0.00000 12 4ZZ -0.01015 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 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 0.28059 0.00000 0.00000 17 2S 0.00307 0.11347 0.29198 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00587 0.00000 19 3PY -0.00032 -0.01022 -0.00847 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 21 3 H 1S -0.00069 0.16265 -0.14030 -0.24300 0.00000 22 2S 0.00307 0.11347 -0.14599 -0.25286 0.00000 23 3PX 0.00028 0.00885 -0.00621 -0.00489 0.00000 24 3PY 0.00016 0.00511 0.00229 -0.00621 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 26 4 H 1S -0.00069 0.16265 -0.14030 0.24300 0.00000 27 2S 0.00307 0.11347 -0.14599 0.25286 0.00000 28 3PX -0.00028 -0.00885 0.00621 -0.00489 0.00000 29 3PY 0.00016 0.00511 0.00229 0.00621 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16878 0.17950 0.17950 0.38103 0.38103 1 1 B 1S -0.16520 0.00000 0.00000 0.00000 0.00000 2 2S 0.24490 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31773 -0.98388 0.00000 4 2PY 0.00000 -0.31773 0.00000 0.00000 -0.98388 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57710 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.85001 1.33870 0.00000 8 3PY 0.00000 -1.85001 0.00000 0.00000 1.33870 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00880 -0.02910 0.00000 0.00000 0.03323 11 4YY 0.00880 0.02910 0.00000 0.00000 -0.03323 12 4ZZ 0.02883 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03361 0.03837 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 -0.07786 0.11073 0.00000 0.00000 -0.22081 17 2S -1.26617 1.92160 0.00000 0.00000 -0.09839 18 3PX 0.00000 0.00000 0.02363 0.00409 0.00000 19 3PY -0.00562 0.00362 0.00000 0.00000 0.03939 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07786 -0.05536 0.09589 0.19123 0.11040 22 2S -1.26617 -0.96080 1.66415 0.08521 0.04919 23 3PX 0.00487 0.01180 0.00319 0.03056 0.01529 24 3PY 0.00281 -0.01682 -0.01180 0.01529 0.01291 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07786 -0.05536 -0.09589 -0.19123 0.11040 27 2S -1.26617 -0.96080 -1.66415 -0.08521 0.04919 28 3PX -0.00487 -0.01180 0.00319 0.03056 -0.01529 29 3PY 0.00281 -0.01682 0.01180 -0.01529 0.01291 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44421 0.47361 0.90367 0.90367 0.91361 1 1 B 1S 0.00000 -0.03927 0.00000 0.00000 0.05078 2 2S 0.00000 -1.49832 0.00000 0.00000 -1.40830 3 2PX 0.00000 0.00000 0.00000 -0.59277 0.00000 4 2PY 0.00000 0.00000 0.59277 0.00000 0.00000 5 2PZ 1.17922 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74957 0.00000 0.00000 3.38568 7 3PX 0.00000 0.00000 0.00000 1.46176 0.00000 8 3PY 0.00000 0.00000 -1.46176 0.00000 0.00000 9 3PZ -1.12329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14027 0.37145 0.00000 0.15932 11 4YY 0.00000 -0.14027 -0.37145 0.00000 0.15932 12 4ZZ 0.00000 0.04421 0.00000 0.00000 -0.26159 13 4XY 0.00000 0.00000 0.00000 -0.42891 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 -0.84298 0.00000 0.61211 17 2S 0.00000 -0.36671 1.87863 0.00000 -1.40732 18 3PX 0.00000 0.00000 0.00000 -0.04961 0.00000 19 3PY 0.00000 -0.00449 -0.07742 0.00000 0.05349 20 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28158 0.42149 -0.73004 0.61211 22 2S 0.00000 -0.36671 -0.93932 1.62694 -1.40732 23 3PX 0.00000 0.00389 -0.05501 0.04566 -0.04632 24 3PY 0.00000 0.00224 0.01785 0.05501 -0.02675 25 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28158 0.42149 0.73004 0.61211 27 2S 0.00000 -0.36671 -0.93932 -1.62694 -1.40732 28 3PX 0.00000 -0.00389 0.05501 0.04566 0.04632 29 3PY 0.00000 0.00224 0.01785 -0.05501 -0.02675 30 3PZ 0.01333 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17084 1.17084 1.57674 1.62154 1.62154 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 -0.18846 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57307 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40371 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40371 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42607 0.00000 0.69885 11 4YY 0.00000 0.00000 -0.42607 0.00000 -0.69885 12 4ZZ 0.00000 0.00000 1.08930 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80696 0.00000 14 4XZ 0.00000 0.86891 0.00000 0.00000 0.00000 15 4YZ 0.86891 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41437 0.00000 0.74639 17 2S 0.00000 0.00000 0.00180 0.00000 -0.11435 18 3PX 0.00000 0.00000 0.00000 0.28457 0.00000 19 3PY 0.00000 0.00000 0.07628 0.00000 0.15190 20 3PZ 0.22775 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41437 -0.64639 -0.37319 22 2S 0.00000 0.00000 0.00180 0.09903 0.05717 23 3PX 0.00000 0.00000 -0.06606 0.18507 -0.05745 24 3PY 0.00000 0.00000 -0.03814 -0.05745 0.25140 25 3PZ -0.11388 -0.19724 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41437 0.64639 -0.37319 27 2S 0.00000 0.00000 0.00180 -0.09903 0.05717 28 3PX 0.00000 0.00000 0.06606 0.18507 0.05745 29 3PY 0.00000 0.00000 -0.03814 0.05745 0.25140 30 3PZ -0.11388 0.19724 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--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 0.60460 0.83966 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 -0.05530 24 3PY 0.50055 0.00000 0.00000 0.00000 -0.49801 25 3PZ 0.00000 0.60460 -0.41983 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 -0.05530 29 3PY -0.50055 0.00000 0.00000 0.00000 0.49801 30 3PZ 0.00000 0.60460 -0.41983 -0.72717 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--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 0.00000 0.00000 4.04146 3 2PX 0.00000 0.00000 0.00000 -0.97895 0.00000 4 2PY -0.29905 0.00000 0.97895 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84397 0.00000 0.00000 0.72980 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 0.14355 -0.94324 0.00000 -2.35335 11 4YY 0.34546 0.14355 0.94324 0.00000 -2.35335 12 4ZZ 0.00000 -0.79249 0.00000 0.00000 -1.89266 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 -0.66650 0.00000 0.31134 17 2S 0.59296 -0.45629 -0.39099 0.00000 -0.17023 18 3PX 0.00000 0.00000 0.00000 -0.30426 0.00000 19 3PY -0.34282 0.74143 1.07892 0.00000 -0.30042 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 -0.37072 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 -0.37072 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 0.09096 -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 0.09096 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 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -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 3.672723 0.410967 0.410967 0.410967 2 H 0.410967 0.671392 -0.025450 -0.025450 3 H 0.410967 -0.025450 0.671392 -0.025450 4 H 0.410967 -0.025450 -0.025450 0.671392 Mulliken atomic charges: 1 1 B 0.094377 2 H -0.031459 3 H -0.031459 4 H -0.031459 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= 1.3598 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= 7.431571231003D+00 E-N=-7.543806702268D+01 KE= 2.632062094402D+01 Symmetry A1 KE= 2.486315165816D+01 Symmetry A2 KE= 5.932516637401D-34 Symmetry B1 KE= 1.457469285863D+00 Symmetry B2 KE= 3.780309405702D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771122 10.797475 2 (A1')--O -0.512674 0.905366 3 (E')--O -0.350883 0.728735 4 (E')--O -0.350883 0.728735 5 (A2")--V -0.066018 0.640307 6 (A1')--V 0.168777 0.934518 7 (E')--V 0.179500 0.644102 8 (E')--V 0.179500 0.644102 9 (E')--V 0.381029 1.275937 10 (E')--V 0.381029 1.275937 11 (A2")--V 0.444206 1.575599 12 (A1')--V 0.473612 1.099741 13 (E')--V 0.903674 2.068777 14 (E')--V 0.903674 2.068777 15 (A1')--V 0.913609 2.207161 16 (E")--V 1.170843 1.998492 17 (E")--V 1.170843 1.998492 18 (A1')--V 1.576743 2.552641 19 (E')--V 1.621544 2.664267 20 (E')--V 1.621544 2.664267 21 (A2')--V 2.006167 2.767976 22 (A2")--V 2.212382 2.993192 23 (E")--V 2.393222 3.187733 24 (E")--V 2.393222 3.187733 25 (E')--V 2.553659 3.396127 26 (E')--V 2.553659 3.396127 27 (A1')--V 3.003752 4.296850 28 (E')--V 3.246898 4.549848 29 (E')--V 3.246898 4.549848 30 (A1')--V 3.461910 7.480712 Total kinetic energy from orbitals= 2.632062094402D+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 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 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 2.26043 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 -0.09919 0.00000 1.09860 0.00059 1.09919 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 2.26043 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\GINC-CX1-27-2-4\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\17-Jan-2013\ 0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 optimisati on\\0,1\B,0,0.,0.,0.\H,0,0.00000004,1.1914331,0.\H,0,-1.03181135,-0.59 571651,0.\H,0,1.03181131,-0.59571658,0.\\Version=EM64L-G09RevC.01\Stat e=1-A1'\HF=-26.6153225\RMSD=1.346e-09\Dipole=0.,0.,0.\Quadrupole=-0.50 55059,-0.5055059,1.0110118,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 18.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 16:06:16 2013.