Entering Link 1 = C:\G03W\l1.exe PID= 5204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 07-Mar-2011 ****************************************** %chk=D:\Computational Lab\3rdyearlab\BH3MOs.chk ----------------------------------------------- # rb3lyp/6-31g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19435 0. H 1.03434 -0.59718 0. H -1.03434 -0.59718 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 1.194353 0.000000 3 1 0 1.034340 -0.597176 0.000000 4 1 0 -1.034340 -0.597176 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194353 0.000000 3 H 1.194353 2.068680 0.000000 4 H 1.194353 2.068680 2.068680 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H 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 1.194353 0.000000 3 1 0 1.034340 -0.597176 0.000000 4 1 0 -1.034340 -0.597176 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3556771 234.3556771 117.1778385 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4134036503 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 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= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1711536. SCF Done: E(RB+HF-LYP) = -26.6059619715 A.U. after 5 cycles Convg = 0.6820D-06 -V/T = 2.0064 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76636 -0.51518 -0.35291 -0.35291 Alpha virt. eigenvalues -- -0.06820 0.16597 0.17932 0.17932 0.38597 Alpha virt. eigenvalues -- 0.38597 0.44243 0.48827 0.95239 1.00826 Alpha virt. eigenvalues -- 1.00826 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V EIGENVALUES -- -6.76636 -0.51518 -0.35291 -0.35291 -0.06820 1 1 B 1S 0.99478 -0.20042 0.00000 0.00000 0.00000 2 2S 0.03635 0.34949 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41615 0.00000 4 2PY 0.00000 0.00000 0.41615 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49025 6 3S -0.02289 0.27808 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12167 0.00000 8 3PY 0.00000 0.00000 0.12167 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61791 10 2 H 1S -0.00153 0.16453 0.28681 0.00000 0.00000 11 2S 0.00473 0.11049 0.29322 0.00000 0.00000 12 3 H 1S -0.00153 0.16453 -0.14340 0.24838 0.00000 13 2S 0.00473 0.11049 -0.14661 0.25394 0.00000 14 4 H 1S -0.00153 0.16453 -0.14340 -0.24838 0.00000 15 2S 0.00473 0.11049 -0.14661 -0.25394 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V EIGENVALUES -- 0.16597 0.17932 0.17932 0.38597 0.38597 1 1 B 1S -0.16991 0.00000 0.00000 0.00000 0.00000 2 2S 0.28034 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33358 0.00000 -1.01801 4 2PY 0.00000 -0.33358 0.00000 -1.01801 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57899 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.87195 0.00000 1.41525 8 3PY 0.00000 -1.87195 0.00000 1.41525 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08125 0.11582 0.00000 -0.22166 0.00000 11 2S -1.26700 1.95537 0.00000 -0.15816 0.00000 12 3 H 1S -0.08125 -0.05791 -0.10031 0.11083 -0.19197 13 2S -1.26700 -0.97768 -1.69340 0.07908 -0.13697 14 4 H 1S -0.08125 -0.05791 0.10031 0.11083 0.19197 15 2S -1.26700 -0.97768 1.69340 0.07908 0.13697 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V EIGENVALUES -- 0.44243 0.48827 0.95239 1.00826 1.00826 1 1 B 1S 0.00000 -0.02442 0.06537 0.00000 0.00000 2 2S 0.00000 -1.72769 -1.32011 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.71118 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.71118 5 2PZ 1.18157 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94129 3.01212 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.18085 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.18085 9 3PZ -1.12011 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29610 0.72118 0.00000 -1.12124 11 2S 0.00000 -0.43405 -1.31893 0.00000 1.73619 12 3 H 1S 0.00000 -0.29610 0.72118 -0.97102 0.56062 13 2S 0.00000 -0.43405 -1.31893 1.50359 -0.86810 14 4 H 1S 0.00000 -0.29610 0.72118 0.97102 0.56062 15 2S 0.00000 -0.43405 -1.31893 -1.50359 -0.86810 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.05952 2 2S -0.06777 0.24693 3 2PX 0.00000 0.00000 0.34636 4 2PY 0.00000 0.00000 0.00000 0.34636 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15700 0.19271 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10127 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10127 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06898 0.11489 0.00000 0.23871 0.00000 11 2S -0.03487 0.07758 0.00000 0.24405 0.00000 12 3 H 1S -0.06898 0.11489 0.20673 -0.11935 0.00000 13 2S -0.03487 0.07758 0.21135 -0.12202 0.00000 14 4 H 1S -0.06898 0.11489 -0.20673 -0.11935 0.00000 15 2S -0.03487 0.07758 -0.21135 -0.12202 0.00000 6 7 8 9 10 6 3S 0.15570 7 3PX 0.00000 0.02961 8 3PY 0.00000 0.00000 0.02961 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09157 0.00000 0.06979 0.00000 0.21866 11 2S 0.06123 0.00000 0.07135 0.00000 0.20454 12 3 H 1S 0.09157 0.06044 -0.03490 0.00000 -0.02812 13 2S 0.06123 0.06179 -0.03568 0.00000 -0.04776 14 4 H 1S 0.09157 -0.06044 -0.03490 0.00000 -0.02812 15 2S 0.06123 -0.06179 -0.03568 0.00000 -0.04776 11 12 13 14 15 11 2S 0.19642 12 3 H 1S -0.04776 0.21866 13 2S -0.06152 0.20454 0.19642 14 4 H 1S -0.04776 -0.02812 -0.04776 0.21866 15 2S -0.06152 -0.04776 -0.06152 0.20454 0.19642 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05952 2 2S -0.01510 0.24693 3 2PX 0.00000 0.00000 0.34636 4 2PY 0.00000 0.00000 0.00000 0.34636 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03120 0.16337 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06315 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06315 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00203 0.03214 0.00000 0.09590 0.00000 11 2S -0.00374 0.04071 0.00000 0.08846 0.00000 12 3 H 1S -0.00203 0.03214 0.07193 0.02398 0.00000 13 2S -0.00374 0.04071 0.06634 0.02211 0.00000 14 4 H 1S -0.00203 0.03214 0.07193 0.02398 0.00000 15 2S -0.00374 0.04071 0.06634 0.02211 0.00000 6 7 8 9 10 6 3S 0.15570 7 3PX 0.00000 0.02961 8 3PY 0.00000 0.00000 0.02961 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03093 0.00000 0.03209 0.00000 0.21866 11 2S 0.04220 0.00000 0.04424 0.00000 0.13465 12 3 H 1S 0.03093 0.02407 0.00802 0.00000 -0.00014 13 2S 0.04220 0.03318 0.01106 0.00000 -0.00424 14 4 H 1S 0.03093 0.02407 0.00802 0.00000 -0.00014 15 2S 0.04220 0.03318 0.01106 0.00000 -0.00424 11 12 13 14 15 11 2S 0.19642 12 3 H 1S -0.00424 0.21866 13 2S -0.01794 0.13465 0.19642 14 4 H 1S -0.00424 -0.00014 -0.00424 0.21866 15 2S -0.01794 -0.00424 -0.01794 0.13465 0.19642 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61373 3 2PX 0.68605 4 2PY 0.68605 5 2PZ 0.00000 6 3S 0.50725 7 3PX 0.20727 8 3PY 0.20727 9 3PZ 0.00000 10 2 H 1S 0.53358 11 2S 0.49857 12 3 H 1S 0.53358 13 2S 0.49857 14 4 H 1S 0.53358 15 2S 0.49857 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700831 0.400898 0.400898 0.400898 2 H 0.400898 0.684378 -0.026559 -0.026559 3 H 0.400898 -0.026559 0.684378 -0.026559 4 H 0.400898 -0.026559 -0.026559 0.684378 Mulliken atomic charges: 1 1 B 0.096474 2 H -0.032158 3 H -0.032158 4 H -0.032158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 34.0286 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= -9.1067 YY= -9.1067 ZZ= -7.0012 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7018 YY= -0.7018 ZZ= 1.4037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0043 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8223 YYYY= -22.8223 ZZZZ= -6.6023 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6074 XXZZ= -5.0674 YYZZ= -5.0674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413403650310D+00 E-N=-7.549740676576D+01 KE= 2.643637359688D+01 Symmetry A1 KE= 2.497958070941D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456792887476D+00 Symmetry B2 KE= 2.258034144049D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.76636 10.84869 2 (A1')--O -0.51518 0.91271 3 (E')--O -0.35291 0.72840 4 (E')--O -0.35291 0.72840 5 (A2")--V -0.06820 0.64454 6 (A1')--V 0.16597 0.95674 7 (E')--V 0.17932 0.64292 8 (E')--V 0.17932 0.64292 9 (E')--V 0.38597 1.29193 10 (E')--V 0.38597 1.29193 11 (A2")--V 0.44243 1.58021 12 (A1')--V 0.48827 1.16342 13 (A1')--V 0.95239 2.40378 14 (E')--V 1.00826 2.44376 15 (E')--V 1.00826 2.44376 Total kinetic energy from orbitals= 2.643637359688D+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: 789 in NPA, 970 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68436 2 B 1 S Val( 2S) 0.98411 -0.10339 3 B 1 S Ryd( 3S) 0.00000 0.53933 4 B 1 px Val( 2p) 0.86923 0.09800 5 B 1 px Ryd( 3p) 0.00000 0.37521 6 B 1 py Val( 2p) 0.86923 0.09800 7 B 1 py Ryd( 3p) 0.00000 0.37521 8 B 1 pz Val( 2p) 0.00000 -0.04076 9 B 1 pz Ryd( 3p) 0.00000 0.41498 10 H 2 S Val( 1S) 1.09248 -0.04382 11 H 2 S Ryd( 2S) 0.00015 0.73327 12 H 3 S Val( 1S) 1.09248 -0.04382 13 H 3 S Ryd( 2S) 0.00015 0.73327 14 H 4 S Val( 1S) 1.09248 -0.04382 15 H 4 S Ryd( 2S) 0.00015 0.73327 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27790 1.99954 2.72256 0.00000 4.72210 H 2 -0.09263 0.00000 1.09248 0.00015 1.09263 H 3 -0.09263 0.00000 1.09248 0.00015 1.09263 H 4 -0.09263 0.00000 1.09248 0.00015 1.09263 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.99511 0.00489 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99557 ( 99.926% of 6) ================== ============================ Total Lewis 7.99511 ( 99.939% of 8) ----------------------------------------------------- Valence non-Lewis 0.00443 ( 0.055% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00489 ( 0.061% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) B 1 - H 2 ( 45.37%) 0.6736* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* H 2 s(100.00%) 1.0000 0.0001 2. (1.99852) BD ( 1) B 1 - H 3 ( 45.37%) 0.6736* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* H 3 s(100.00%) 1.0000 0.0001 3. (1.99852) BD ( 1) B 1 - H 4 ( 45.37%) 0.6736* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(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. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00148) BD*( 1) B 1 - H 2 ( 54.63%) 0.7391* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* H 2 s(100.00%) 1.0000 0.0001 14. (0.00148) BD*( 1) B 1 - H 3 ( 54.63%) 0.7391* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* H 3 s(100.00%) 1.0000 0.0001 15. (0.00148) BD*( 1) B 1 - H 4 ( 54.63%) 0.7391* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* H 4 s(100.00%) 1.0000 0.0001 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99852 -0.43312 2. BD ( 1) B 1 - H 3 1.99852 -0.43312 3. BD ( 1) B 1 - H 4 1.99852 -0.43312 4. CR ( 1) B 1 1.99954 -6.68435 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53933 6. RY*( 1) B 1 0.00000 0.37521 7. RY*( 2) B 1 0.00000 0.37521 8. RY*( 3) B 1 0.00000 -0.04076 9. RY*( 4) B 1 0.00000 0.41498 10. RY*( 1) H 2 0.00015 0.73324 11. RY*( 1) H 3 0.00015 0.73324 12. RY*( 1) H 4 0.00015 0.73324 13. BD*( 1) B 1 - H 2 0.00148 0.42019 14. BD*( 1) B 1 - H 3 0.00148 0.42019 15. BD*( 1) B 1 - H 4 0.00148 0.42019 ------------------------------- Total Lewis 7.99511 ( 99.9389%) Valence non-Lewis 0.00443 ( 0.0553%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G|B1H3|PCUSER|07-Mar-2011|0||# rb3lyp/6-31g pop=(nbo,full) geom=connectivity||BH3 optimisation||0,1|B,0,0.,0.,0.| H,0,0.,1.19435287,0.|H,0,1.03433993,-0.59717644,0.|H,0,-1.03433993,-0. 59717644,0.||Version=IA32W-G03RevE.01|State=1-A1'|HF=-26.605962|RMSD=6 .820e-007|Thermal=0.|Dipole=0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 07 15:41:49 2011.