Entering Link 1 = C:\G03W\l1.exe PID= 4144. 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=BH3_opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/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//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 3 A2 2 D1 0 Variables: B1 1.19435 B2 1.19435 B3 1.19435 A1 119.99998 A2 120.00004 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 1.194353 3 1 0 1.034340 0.000000 -0.597176 4 1 0 -1.034340 0.000000 -0.597176 --------------------------------------------------------------------- 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 C3H[O(B),SGH(H3)] Deg. of freedom 1 Full point group C3H 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 0.000000 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): 234.3556754 234.3556754 117.1778377 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 7.4134036240 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= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 2 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 (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (A') (E') (E') The electronic state of the initial guess is 1-A'. 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= 1711502. SCF Done: E(RB+HF-LYP) = -26.4622633382 A.U. after 5 cycles Convg = 0.4081D-06 -V/T = 2.0129 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (E') (E') (A') (E') (E') (A") (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18859 0.19191 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09341 1.14259 Alpha virt. eigenvalues -- 1.14259 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V EIGENVALUES -- -6.73049 -0.51765 -0.35681 -0.35681 -0.07458 1 1 B 1S 0.98594 -0.20028 0.00000 0.00000 0.00000 2 2S 0.09752 0.24627 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.30549 -0.23519 0.00000 4 2PY 0.00000 0.00000 0.23519 0.30549 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45122 6 3S -0.05567 0.43241 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14890 -0.11463 0.00000 8 3PY 0.00000 0.00000 0.11463 0.14890 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67769 10 2 H 1S -0.00559 0.15390 0.15788 0.20508 0.00000 11 2S 0.01301 0.10230 0.18441 0.23953 0.00000 12 3 H 1S -0.00559 0.15390 0.09866 -0.23927 0.00000 13 2S 0.01301 0.10230 0.11524 -0.27947 0.00000 14 4 H 1S -0.00559 0.15390 -0.25654 0.03419 0.00000 15 2S 0.01301 0.10230 -0.29965 0.03993 0.00000 6 7 8 9 10 (E')--V (E')--V (A')--V (E')--V (E')--V EIGENVALUES -- 0.18859 0.18859 0.19191 0.40231 0.40231 1 1 B 1S 0.00000 0.00000 -0.16017 0.00000 0.00000 2 2S 0.00000 0.00000 0.16676 0.00000 0.00000 3 2PX 0.24196 0.05649 0.00000 1.02341 -0.13777 4 2PY -0.05649 0.24196 0.00000 0.13777 1.02341 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.65949 0.00000 0.00000 7 3PX 1.87998 0.43894 0.00000 -0.99818 0.13436 8 3PY -0.43894 1.87998 0.00000 -0.13436 -0.99818 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.02689 -0.11515 -0.09418 0.01838 0.13653 11 2S 0.41328 -1.77011 -1.27107 -0.01215 -0.09024 12 3 H 1S -0.11317 0.03429 -0.09418 0.10905 -0.08418 13 2S -1.73960 0.52715 -1.27107 -0.07207 0.05564 14 4 H 1S 0.08628 0.08086 -0.09418 -0.12743 -0.05235 15 2S 1.32632 1.24297 -1.27107 0.08422 0.03459 11 12 13 14 15 (A")--V (A')--V (A')--V (E')--V (E')--V EIGENVALUES -- 0.46361 0.60780 1.09341 1.14259 1.14259 1 1 B 1S 0.00000 0.02248 0.08343 0.00000 0.00000 2 2S 0.00000 -1.41117 -0.92380 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.48550 -0.11735 4 2PY 0.00000 0.00000 0.00000 -0.11735 0.48550 5 2PZ 1.11040 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85922 2.50763 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.02334 0.24735 8 3PY 0.00000 0.00000 0.00000 0.24735 -1.02334 9 3PZ -0.98859 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29644 0.70875 0.26495 -1.09613 11 2S 0.00000 -0.12694 -1.26483 -0.39723 1.64341 12 3 H 1S 0.00000 -0.29644 0.70875 0.81680 0.77752 13 2S 0.00000 -0.12694 -1.26483 -1.22462 -1.16572 14 4 H 1S 0.00000 -0.29644 0.70875 -1.08175 0.31862 15 2S 0.00000 -0.12694 -1.26483 1.62185 -0.47769 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09364 0.14032 3 2PX 0.00000 0.00000 0.29728 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28298 0.20212 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14489 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07267 0.07471 0.00000 0.19956 0.00000 11 2S -0.01533 0.05292 0.00000 0.23309 0.00000 12 3 H 1S -0.07267 0.07471 0.17283 -0.09978 0.00000 13 2S -0.01533 0.05292 0.20187 -0.11655 0.00000 14 4 H 1S -0.07267 0.07471 -0.17283 -0.09978 0.00000 15 2S -0.01533 0.05292 -0.20186 -0.11655 0.00000 6 7 8 9 10 6 3S 0.38016 7 3PX 0.00000 0.07062 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13372 0.00000 0.09727 0.00000 0.18140 11 2S 0.08702 0.00000 0.11361 0.00000 0.18782 12 3 H 1S 0.13372 0.08424 -0.04863 0.00000 -0.01955 13 2S 0.08702 0.09839 -0.05680 0.00000 -0.04689 14 4 H 1S 0.13372 -0.08424 -0.04863 0.00000 -0.01955 15 2S 0.08702 -0.09839 -0.05681 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20403 12 3 H 1S -0.04690 0.18140 13 2S -0.07012 0.18782 0.20403 14 4 H 1S -0.04689 -0.01955 -0.04690 0.18140 15 2S -0.07012 -0.04689 -0.07012 0.18782 0.20403 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14032 3 2PX 0.00000 0.00000 0.29728 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15671 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07988 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07988 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01645 0.00000 0.07001 0.00000 11 2S -0.00143 0.02464 0.00000 0.08125 0.00000 12 3 H 1S -0.00113 0.01645 0.05250 0.01750 0.00000 13 2S -0.00143 0.02464 0.06093 0.02031 0.00000 14 4 H 1S -0.00113 0.01645 0.05250 0.01750 0.00000 15 2S -0.00143 0.02464 0.06093 0.02031 0.00000 6 7 8 9 10 6 3S 0.38016 7 3PX 0.00000 0.07062 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04049 0.00000 0.04096 0.00000 0.18140 11 2S 0.05802 0.00000 0.07183 0.00000 0.12131 12 3 H 1S 0.04049 0.03072 0.01024 0.00000 -0.00003 13 2S 0.05802 0.05387 0.01796 0.00000 -0.00301 14 4 H 1S 0.04049 0.03072 0.01024 0.00000 -0.00003 15 2S 0.05802 0.05387 0.01796 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20403 12 3 H 1S -0.00301 0.18140 13 2S -0.01729 0.12131 0.20403 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18140 15 2S -0.01729 -0.00301 -0.01729 0.12131 0.20403 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43741 3 2PX 0.60403 4 2PY 0.60403 5 2PZ 0.00000 6 3S 0.78320 7 3PX 0.31968 8 3PY 0.31968 9 3PZ 0.00000 10 2 H 1S 0.46340 11 2S 0.51904 12 3 H 1S 0.46340 13 2S 0.51904 14 4 H 1S 0.46340 15 2S 0.51904 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849419 0.401084 0.401084 0.401084 2 H 0.401084 0.628053 -0.023347 -0.023347 3 H 0.401084 -0.023347 0.628053 -0.023347 4 H 0.401084 -0.023347 -0.023347 0.628053 Mulliken atomic charges: 1 1 B -0.052672 2 H 0.017557 3 H 0.017557 4 H 0.017557 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): = 34.5298 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= -9.3142 YY= -9.3142 ZZ= -7.2605 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0781 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0781 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5453 YYYY= -23.5453 ZZZZ= -7.4126 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8484 XXZZ= -5.3472 YYZZ= -5.3472 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413403624045D+00 E-N=-7.496436551564D+01 KE= 2.612413927963D+01 Symmetry A' KE= 2.612413927963D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.73049 10.74493 2 (A')--O -0.51765 0.87559 3 (E')--O -0.35681 0.72078 4 (E')--O -0.35681 0.72078 5 (A")--V -0.07458 0.62675 6 (E')--V 0.18859 0.62814 7 (E')--V 0.18859 0.62814 8 (A')--V 0.19191 0.96879 9 (E')--V 0.40231 1.45178 10 (E')--V 0.40231 1.45178 11 (A")--V 0.46361 1.62201 12 (A')--V 0.60780 1.41545 13 (A')--V 1.09341 2.50644 14 (E')--V 1.14259 2.50067 15 (E')--V 1.14259 2.50067 Total kinetic energy from orbitals= 2.612413927963D+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 -6.64514 2 B 1 S Val( 2S) 0.96674 -0.09710 3 B 1 S Ryd( 3S) 0.00000 0.67699 4 B 1 px Val( 2p) 0.85148 0.09559 5 B 1 px Ryd( 3p) 0.00000 0.37185 6 B 1 py Val( 2p) 0.85148 0.09559 7 B 1 py Ryd( 3p) 0.00000 0.37185 8 B 1 pz Val( 2p) 0.00000 -0.04544 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11010 -0.05740 11 H 2 S Ryd( 2S) 0.00032 0.90031 12 H 3 S Val( 1S) 1.11010 -0.05740 13 H 3 S Ryd( 2S) 0.00032 0.90031 14 H 4 S Val( 1S) 1.11010 -0.05740 15 H 4 S Ryd( 2S) 0.00032 0.90031 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33126 1.99904 2.66970 0.00000 4.66874 H 2 -0.11042 0.00000 1.11010 0.00032 1.11042 H 3 -0.11042 0.00000 1.11010 0.00032 1.11042 H 4 -0.11042 0.00000 1.11010 0.00032 1.11042 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 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 7.99457 0.00543 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99553 ( 99.926% of 6) ================== ============================ Total Lewis 7.99457 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00447 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00543 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99851) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* 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 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99851) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* 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 ( 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( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 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. (0.00149) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* 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 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00149) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* 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 ( 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( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 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 1.99851 -0.43697 2. BD ( 1) B 1 - H 3 1.99851 -0.43697 3. BD ( 1) B 1 - H 4 1.99851 -0.43697 4. CR ( 1) B 1 1.99904 -6.64515 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67699 6. RY*( 1) B 1 0.00000 0.37185 7. RY*( 2) B 1 0.00000 0.37185 8. RY*( 3) B 1 0.00000 -0.04544 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90032 11. RY*( 1) H 3 0.00032 0.90032 12. RY*( 1) H 4 0.00032 0.90032 13. BD*( 1) B 1 - H 2 0.00149 0.41092 14. BD*( 1) B 1 - H 3 0.00149 0.41092 15. BD*( 1) B 1 - H 4 0.00149 0.41092 ------------------------------- Total Lewis 7.99457 ( 99.9321%) Valence non-Lewis 0.00447 ( 0.0559%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|3-21G|B1H3|PCUSER|07-Mar-2011|0||# b3lyp/3-21g pop=(nbo,full) geom=connectivity||BH3 optimisation||0,1|B|H,1,1.194353 |H,1,1.19435272,2,119.99998016|H,1,1.19435272,3,120.00003967,2,180.,0| |Version=IA32W-G03RevE.01|State=1-A'|HF=-26.4622633|RMSD=4.081e-007|Th ermal=0.|Dipole=0.,0.,0.|PG=C03H [O(B1),SGH(H3)]||@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 07 13:43:07 2011.