Entering Link 1 = C:\G03W\l1.exe PID= 2808. 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. 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 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 31-Jan-2011 ****************************************** %chk=C:\comp lab 2\BH3\bh3_opt1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------- # rb3lyp/3-21g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=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 H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.19461 B2 1.19461 B3 1.19458 A1 120.03741 A2 119.98129 D1 180. 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 0.000000 1.194609 3 1 0 1.034172 0.000000 -0.597980 4 1 0 -1.034735 0.000000 -0.596954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194609 0.000000 3 H 1.194609 2.069514 0.000000 4 H 1.194584 2.068907 2.068907 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V 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 0.000081 2 1 0 0.000000 -1.034757 0.597048 3 1 0 0.000000 1.034757 0.597048 4 1 0 0.000000 0.000000 -1.194503 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3499175 234.1668001 117.1291615 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 4 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, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4118636934 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.33D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+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) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) 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= 1711500. SCF Done: E(RB+HF-LYP) = -26.4622629375 A.U. after 5 cycles Convg = 0.4099D-06 -V/T = 2.0130 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73056 -0.51761 -0.35683 -0.35674 Alpha virt. eigenvalues -- -0.07459 0.18846 0.18860 0.19179 0.40230 Alpha virt. eigenvalues -- 0.40234 0.46359 0.60792 1.09322 1.14235 Alpha virt. eigenvalues -- 1.14249 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V EIGENVALUES -- -6.73056 -0.51761 -0.35683 -0.35674 -0.07459 1 1 B 1S 0.98594 -0.20027 0.00000 -0.00003 0.00000 2 2S 0.09751 0.24626 0.00000 0.00004 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45124 4 2PY 0.00000 0.00000 0.38550 0.00000 0.00000 5 2PZ 0.00000 -0.00007 0.00000 0.38549 0.00000 6 3S -0.05566 0.43249 0.00000 0.00008 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67767 8 3PY 0.00000 0.00000 0.18791 0.00000 0.00000 9 3PZ 0.00001 -0.00005 0.00000 0.18795 0.00000 10 2 H 1S -0.00559 0.15387 -0.22412 0.12941 0.00000 11 2S 0.01300 0.10231 -0.26180 0.15121 0.00000 12 3 H 1S -0.00559 0.15387 0.22412 0.12941 0.00000 13 2S 0.01300 0.10231 0.26180 0.15121 0.00000 14 4 H 1S -0.00559 0.15390 0.00000 -0.25879 0.00000 15 2S 0.01301 0.10230 0.00000 -0.30236 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V EIGENVALUES -- 0.18846 0.18860 0.19179 0.40230 0.40234 1 1 B 1S -0.00310 0.00000 -0.16018 0.00000 0.00000 2 2S 0.00321 0.00000 0.16680 0.00000 -0.00009 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.24872 0.00000 1.03266 0.00000 5 2PZ 0.24870 0.00000 -0.00482 0.00000 1.03268 6 3S 0.05087 0.00000 2.65729 0.00000 0.00017 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.93070 0.00000 -1.00818 0.00000 9 3PZ 1.92856 0.00000 -0.03826 0.00000 -1.00796 10 2 H 1S -0.06101 0.10236 -0.09307 -0.11929 0.06884 11 2S -0.93226 1.57430 -1.25234 0.07793 -0.04514 12 3 H 1S -0.06101 -0.10236 -0.09307 0.11929 0.06884 13 2S -0.93226 -1.57430 -1.25234 -0.07793 -0.04514 14 4 H 1S 0.11640 0.00000 -0.09646 0.00000 -0.13776 15 2S 1.79185 0.00000 -1.30591 0.00000 0.09019 11 12 13 14 15 (B1)--V (A1)--V (A1)--V (A1)--V (B2)--V EIGENVALUES -- 0.46359 0.60792 1.09322 1.14235 1.14249 1 1 B 1S 0.00000 0.02246 0.08338 -0.00011 0.00000 2 2S 0.00000 -1.41130 -0.92371 0.00121 0.00000 3 2PX 1.11039 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.49920 5 2PZ 0.00000 -0.00011 -0.00055 -0.49907 0.00000 6 3S 0.00000 1.85937 2.50701 -0.00348 0.00000 7 3PX -0.98861 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.05274 9 3PZ 0.00000 -0.00044 0.00090 1.05212 0.00000 10 2 H 1S 0.00000 -0.29651 0.70942 0.56283 -0.97657 11 2S 0.00000 -0.12680 -1.26564 -0.84336 1.46408 12 3 H 1S 0.00000 -0.29651 0.70942 0.56283 0.97657 13 2S 0.00000 -0.12680 -1.26564 -0.84336 -1.46408 14 4 H 1S 0.00000 -0.29645 0.70720 -1.12856 0.00000 15 2S 0.00000 -0.12746 -1.26260 1.69203 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.09365 0.14031 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29722 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.29721 6 3S -0.28299 0.20215 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14488 0.00000 9 3PZ 0.00002 -0.00001 0.00000 0.00000 0.14491 10 2 H 1S -0.07265 0.07470 0.00000 -0.17280 0.09975 11 2S -0.01535 0.05294 0.00000 -0.20185 0.11656 12 3 H 1S -0.07265 0.07470 0.00000 0.17280 0.09975 13 2S -0.01535 0.05294 0.00000 0.20185 0.11656 14 4 H 1S -0.07264 0.07469 0.00000 0.00000 -0.19954 15 2S -0.01530 0.05290 0.00000 0.00000 -0.23313 6 7 8 9 10 6 3S 0.38029 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ -0.00001 0.00000 0.00000 0.07065 10 2 H 1S 0.13374 0.00000 -0.08423 0.04863 0.18136 11 2S 0.08708 0.00000 -0.09839 0.05683 0.18782 12 3 H 1S 0.13374 0.00000 0.08423 0.04863 -0.01955 13 2S 0.08708 0.00000 0.09839 0.05683 -0.04687 14 4 H 1S 0.13370 0.00000 0.00000 -0.09729 -0.01956 15 2S 0.08699 0.00000 0.00000 -0.11367 -0.04692 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.04687 0.18136 13 2S -0.07008 0.18782 0.20408 14 4 H 1S -0.04691 -0.01956 -0.04691 0.18137 15 2S -0.07017 -0.04692 -0.07017 0.18783 0.20411 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.01712 0.14031 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29722 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29721 6 3S -0.04920 0.15673 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07987 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.07988 10 2 H 1S -0.00113 0.01644 0.00000 0.05248 0.01748 11 2S -0.00143 0.02464 0.00000 0.06094 0.02030 12 3 H 1S -0.00113 0.01644 0.00000 0.05248 0.01748 13 2S -0.00143 0.02464 0.00000 0.06094 0.02030 14 4 H 1S -0.00113 0.01643 0.00000 0.00000 0.06997 15 2S -0.00143 0.02462 0.00000 0.00000 0.08125 6 7 8 9 10 6 3S 0.38029 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.07065 10 2 H 1S 0.04048 0.00000 0.03072 0.01023 0.18136 11 2S 0.05805 0.00000 0.05388 0.01796 0.12131 12 3 H 1S 0.04048 0.00000 0.03072 0.01023 -0.00003 13 2S 0.05805 0.00000 0.05388 0.01796 -0.00300 14 4 H 1S 0.04047 0.00000 0.00000 0.04097 -0.00003 15 2S 0.05799 0.00000 0.00000 0.07187 -0.00301 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.00300 0.18136 13 2S -0.01727 0.12131 0.20408 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18137 15 2S -0.01730 -0.00301 -0.01730 0.12132 0.20411 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43738 3 2PX 0.00000 4 2PY 0.60392 5 2PZ 0.60388 6 3S 0.78336 7 3PX 0.00000 8 3PY 0.31971 9 3PZ 0.31975 10 2 H 1S 0.46331 11 2S 0.51915 12 3 H 1S 0.46331 13 2S 0.51915 14 4 H 1S 0.46333 15 2S 0.51911 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849493 0.401049 0.401049 0.401031 2 H 0.401049 0.628073 -0.023304 -0.023354 3 H 0.401049 -0.023304 0.628073 -0.023354 4 H 0.401031 -0.023354 -0.023354 0.628125 Mulliken atomic charges: 1 1 B -0.052623 2 H 0.017536 3 H 0.017536 4 H 0.017551 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): = 34.5381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2614 YY= -9.3144 ZZ= -9.3156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3691 YY= -0.6839 ZZ= -0.6851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0785 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0783 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4142 YYYY= -23.5555 ZZZZ= -23.5501 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3496 XXZZ= -5.3483 YYZZ= -7.8513 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.411863693394D+00 E-N=-7.496071618614D+01 KE= 2.612341969860D+01 Symmetry A1 KE= 2.468214498318D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.226417740159D-33 Symmetry B2 KE= 1.441274715423D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.73056 10.74495 2 (A1)--O -0.51761 0.87547 3 (B2)--O -0.35683 0.72064 4 (A1)--O -0.35674 0.72065 5 (B1)--V -0.07459 0.62678 6 (A1)--V 0.18846 0.62845 7 (B2)--V 0.18860 0.62832 8 (A1)--V 0.19179 0.96887 9 (B2)--V 0.40230 1.45177 10 (A1)--V 0.40234 1.45183 11 (B1)--V 0.46359 1.62198 12 (A1)--V 0.60792 1.41557 13 (A1)--V 1.09322 2.50593 14 (A1)--V 1.14235 2.50009 15 (B2)--V 1.14249 2.50046 Total kinetic energy from orbitals= 2.612341969860D+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) 1.99904 -6.64526 2 B 1 S Val( 2S) 0.96693 -0.09734 3 B 1 S Ryd( 3S) 0.00000 0.67709 4 B 1 px Val( 2p) 0.00000 -0.04547 5 B 1 px Ryd( 3p) 0.00000 0.43447 6 B 1 py Val( 2p) 0.85142 0.09553 7 B 1 py Ryd( 3p) 0.00000 0.37185 8 B 1 pz Val( 2p) 0.85145 0.09537 9 B 1 pz Ryd( 3p) 0.00000 0.37192 10 H 2 S Val( 1S) 1.11006 -0.05751 11 H 2 S Ryd( 2S) 0.00032 0.90036 12 H 3 S Val( 1S) 1.11006 -0.05751 13 H 3 S Ryd( 2S) 0.00032 0.90036 14 H 4 S Val( 1S) 1.11009 -0.05748 15 H 4 S Ryd( 2S) 0.00032 0.90036 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33117 1.99904 2.66980 0.00000 4.66883 H 2 -0.11038 0.00000 1.11006 0.00032 1.11038 H 3 -0.11038 0.00000 1.11006 0.00032 1.11038 H 4 -0.11041 0.00000 1.11009 0.00032 1.11041 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00096 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99904 ( 99.9879% of 8) Natural Rydberg Basis 0.00096 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99455 0.00545 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99551 ( 99.925% of 6) ================== ============================ Total Lewis 7.99455 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00449 ( 0.056% of 8) Rydberg non-Lewis 0.00096 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00545 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99850) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 55.51%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99851) BD ( 1) B 1 - H 4 ( 44.49%) 0.6670* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) 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. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00150) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00150) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 44.49%) -0.6670* H 3 s(100.00%) 1.0000 0.0000 15. (0.00149) BD*( 1) B 1 - H 4 ( 55.51%) 0.7451* B 1 s( 33.32%)p 2.00( 66.68%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8166 0.0000 ( 44.49%) -0.6670* H 4 s(100.00%) 1.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99850 -0.43694 2. BD ( 1) B 1 - H 3 1.99850 -0.43694 3. BD ( 1) B 1 - H 4 1.99851 -0.43690 4. CR ( 1) B 1 1.99904 -6.64526 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67709 6. RY*( 1) B 1 0.00000 -0.04547 7. RY*( 2) B 1 0.00000 0.43447 8. RY*( 3) B 1 0.00000 0.37185 9. RY*( 4) B 1 0.00000 0.37192 10. RY*( 1) H 2 0.00032 0.90037 11. RY*( 1) H 3 0.00032 0.90037 12. RY*( 1) H 4 0.00032 0.90037 13. BD*( 1) B 1 - H 2 0.00150 0.41058 14. BD*( 1) B 1 - H 3 0.00150 0.41058 15. BD*( 1) B 1 - H 4 0.00149 0.41064 ------------------------------- Total Lewis 7.99455 ( 99.9319%) Valence non-Lewis 0.00449 ( 0.0561%) Rydberg non-Lewis 0.00096 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|3-21G|B1H3|PCUSER|31-Jan-2011|0||# rb3lyp/3-21g pop=(nbo,full) geom=connectivity||BH3 optimisation||0,1|B|H,1,1.19460 938|H,1,1.19460938,2,120.03741363|H,1,1.19458432,2,119.98129318,3,180. ,0||Version=IA32W-G03RevE.01|State=1-A1|HF=-26.4622629|RMSD=4.099e-007 |Thermal=0.|Dipole=0.00008,0.,0.0000462|PG=C02V [C2(H1B1),SGV(H2)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) 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 Jan 31 12:54:57 2011.