Entering Link 1 = C:\G03W\l1.exe PID= 2104. 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 28-Oct-2010 ****************************************** %chk=bh3op.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- 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 1.19453 B2 1.19453 B3 1.19453 A1 120. A2 120. D1 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1945 calculate D2E/DX2 analytically ! ! B2 1.1945 calculate D2E/DX2 analytically ! ! B3 1.1945 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 -180.0 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.194527 3 1 0 1.034491 0.000000 -0.597264 4 1 0 -1.034491 0.000000 -0.597264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 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 1.194527 0.000000 3 1 0 1.034491 -0.597264 0.000000 4 1 0 -1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2873060 234.2873060 117.1436530 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 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, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123221760 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= 1.24D-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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') 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 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622643291 A.U. after 9 cycles Convg = 0.2596D-08 -V/T = 2.0130 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807555. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18855 0.18855 0.19183 0.40232 Alpha virt. eigenvalues -- 0.40232 0.46359 0.60788 1.09327 1.14247 Alpha virt. eigenvalues -- 1.14247 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V EIGENVALUES -- -6.73054 -0.51762 -0.35679 -0.35679 -0.07459 1 1 B 1S 0.98594 -0.20028 0.00000 0.00000 0.00000 2 2S 0.09751 0.24626 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.38551 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.38551 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45124 6 3S -0.05566 0.43247 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.18792 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18792 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67767 10 2 H 1S -0.00559 0.15388 0.00000 0.25880 0.00000 11 2S 0.01301 0.10230 0.00000 0.30233 0.00000 12 3 H 1S -0.00559 0.15388 0.22413 -0.12940 0.00000 13 2S 0.01301 0.10230 0.26183 -0.15117 0.00000 14 4 H 1S -0.00559 0.15388 -0.22413 -0.12940 0.00000 15 2S 0.01301 0.10230 -0.26183 -0.15117 0.00000 6 7 8 9 10 (E')--V (E')--V (A1')--V (E')--V (E')--V EIGENVALUES -- 0.18855 0.18855 0.19183 0.40232 0.40232 1 1 B 1S 0.00000 0.00000 -0.16020 0.00000 0.00000 2 2S 0.00000 0.00000 0.16681 0.00000 0.00000 3 2PX 0.00000 0.24867 0.00000 0.00000 1.03265 4 2PY 0.24867 0.00000 0.00000 1.03265 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.65830 0.00000 0.00000 7 3PX 0.00000 1.93002 0.00000 0.00000 -1.00783 8 3PY 1.93002 0.00000 0.00000 -1.00783 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.11824 0.00000 -0.09421 0.13775 0.00000 11 2S -1.81731 0.00000 -1.27062 -0.09036 0.00000 12 3 H 1S 0.05912 -0.10240 -0.09421 -0.06888 0.11930 13 2S 0.90866 -1.57384 -1.27062 0.04518 -0.07826 14 4 H 1S 0.05912 0.10240 -0.09421 -0.06888 -0.11930 15 2S 0.90866 1.57384 -1.27062 0.04518 0.07826 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V EIGENVALUES -- 0.46359 0.60788 1.09327 1.14247 1.14247 1 1 B 1S 0.00000 0.02247 0.08340 0.00000 0.00000 2 2S 0.00000 -1.41126 -0.92374 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.49924 4 2PY 0.00000 0.00000 0.00000 0.49924 0.00000 5 2PZ 1.11039 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85932 2.50719 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.05254 8 3PY 0.00000 0.00000 0.00000 -1.05254 0.00000 9 3PZ -0.98860 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29648 0.70870 -1.12764 0.00000 11 2S 0.00000 -0.12699 -1.26469 1.69051 0.00000 12 3 H 1S 0.00000 -0.29648 0.70870 0.56382 -0.97657 13 2S 0.00000 -0.12699 -1.26469 -0.84526 1.46403 14 4 H 1S 0.00000 -0.29648 0.70870 0.56382 0.97657 15 2S 0.00000 -0.12699 -1.26469 -0.84526 -1.46403 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09365 0.14031 3 2PX 0.00000 0.00000 0.29724 4 2PY 0.00000 0.00000 0.00000 0.29724 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28298 0.20215 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 -0.07265 0.07470 0.00000 0.19954 0.00000 11 2S -0.01533 0.05292 0.00000 0.23310 0.00000 12 3 H 1S -0.07265 0.07470 0.17281 -0.09977 0.00000 13 2S -0.01533 0.05292 0.20187 -0.11655 0.00000 14 4 H 1S -0.07265 0.07470 -0.17281 -0.09977 0.00000 15 2S -0.01533 0.05292 -0.20187 -0.11655 0.00000 6 7 8 9 10 6 3S 0.38025 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13372 0.00000 0.09727 0.00000 0.18138 11 2S 0.08704 0.00000 0.11363 0.00000 0.18783 12 3 H 1S 0.13372 0.08424 -0.04863 0.00000 -0.01955 13 2S 0.08704 0.09840 -0.05681 0.00000 -0.04690 14 4 H 1S 0.13372 -0.08424 -0.04863 0.00000 -0.01955 15 2S 0.08704 -0.09840 -0.05681 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.04690 0.18138 13 2S -0.07013 0.18783 0.20408 14 4 H 1S -0.04690 -0.01955 -0.04690 0.18138 15 2S -0.07013 -0.04690 -0.07013 0.18783 0.20408 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14031 3 2PX 0.00000 0.00000 0.29724 4 2PY 0.00000 0.00000 0.00000 0.29724 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15672 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07987 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 0.00000 10 2 H 1S -0.00113 0.01644 0.00000 0.06998 0.00000 11 2S -0.00143 0.02464 0.00000 0.08125 0.00000 12 3 H 1S -0.00113 0.01644 0.05248 0.01749 0.00000 13 2S -0.00143 0.02464 0.06093 0.02031 0.00000 14 4 H 1S -0.00113 0.01644 0.05248 0.01749 0.00000 15 2S -0.00143 0.02464 0.06093 0.02031 0.00000 6 7 8 9 10 6 3S 0.38025 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04048 0.00000 0.04096 0.00000 0.18138 11 2S 0.05803 0.00000 0.07184 0.00000 0.12132 12 3 H 1S 0.04048 0.03072 0.01024 0.00000 -0.00003 13 2S 0.05803 0.05388 0.01796 0.00000 -0.00301 14 4 H 1S 0.04048 0.03072 0.01024 0.00000 -0.00003 15 2S 0.05803 0.05388 0.01796 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.00301 0.18138 13 2S -0.01729 0.12132 0.20408 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18138 15 2S -0.01729 -0.00301 -0.01729 0.12132 0.20408 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43739 3 2PX 0.60394 4 2PY 0.60394 5 2PZ 0.00000 6 3S 0.78331 7 3PX 0.31970 8 3PY 0.31970 9 3PZ 0.00000 10 2 H 1S 0.46334 11 2S 0.51912 12 3 H 1S 0.46334 13 2S 0.51912 14 4 H 1S 0.46334 15 2S 0.51912 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849445 0.401054 0.401054 0.401054 2 H 0.401054 0.628093 -0.023342 -0.023342 3 H 0.401054 -0.023342 0.628093 -0.023342 4 H 0.401054 -0.023342 -0.023342 0.628093 Mulliken atomic charges: 1 1 B -0.052607 2 H 0.017536 3 H 0.017536 4 H 0.017536 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 APT atomic charges: 1 1 B 0.482524 2 H -0.160833 3 H -0.160839 4 H -0.160839 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.5356 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= -9.3148 YY= -9.3148 ZZ= -7.2611 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= 0.0783 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0783 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5508 YYYY= -23.5508 ZZZZ= -7.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8503 XXZZ= -5.3484 YYZZ= -5.3484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412322175958D+00 E-N=-7.496180370141D+01 KE= 2.612363659588D+01 Symmetry A1 KE= 2.468226609270D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441370503179D+00 Symmetry B2 KE= 2.253838872849D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.73054 10.74494 2 (A1')--O -0.51762 0.87551 3 (E')--O -0.35679 0.72069 4 (E')--O -0.35679 0.72069 5 (A2")--V -0.07459 0.62677 6 (E')--V 0.18855 0.62828 7 (E')--V 0.18855 0.62828 8 (A1')--V 0.19183 0.96893 9 (E')--V 0.40232 1.45178 10 (E')--V 0.40232 1.45178 11 (A2")--V 0.46359 1.62199 12 (A1')--V 0.60788 1.41553 13 (A1')--V 1.09327 2.50609 14 (E')--V 1.14247 2.50039 15 (E')--V 1.14247 2.50039 Total kinetic energy from orbitals= 2.612363659588D+01 Exact polarizability: 14.992 0.000 14.993 0.000 0.000 8.083 Approx polarizability: 17.866 0.000 17.866 0.000 0.000 9.304 ******************************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: Title Card Required 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 -6.64522 2 B 1 S Val( 2S) 0.96687 -0.09727 3 B 1 S Ryd( 3S) 0.00000 0.67706 4 B 1 px Val( 2p) 0.85144 0.09549 5 B 1 px Ryd( 3p) 0.00000 0.37188 6 B 1 py Val( 2p) 0.85144 0.09549 7 B 1 py Ryd( 3p) 0.00000 0.37188 8 B 1 pz Val( 2p) 0.00000 -0.04547 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11008 -0.05747 11 H 2 S Ryd( 2S) 0.00032 0.90034 12 H 3 S Val( 1S) 1.11008 -0.05747 13 H 3 S Ryd( 2S) 0.00032 0.90034 14 H 4 S Val( 1S) 1.11008 -0.05747 15 H 4 S Ryd( 2S) 0.00032 0.90034 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33121 1.99904 2.66976 0.00000 4.66879 H 2 -0.11040 0.00000 1.11008 0.00032 1.11040 H 3 -0.11040 0.00000 1.11008 0.00032 1.11040 H 4 -0.11040 0.00000 1.11008 0.00032 1.11040 ======================================================================= * 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 7.99455 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 5.99552 ( 99.925% of 6) ================== ============================ Total Lewis 7.99455 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00448 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00545 ( 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 -0.43694 2. BD ( 1) B 1 - H 3 1.99851 -0.43694 3. BD ( 1) B 1 - H 4 1.99851 -0.43694 4. CR ( 1) B 1 1.99904 -6.64523 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67706 6. RY*( 1) B 1 0.00000 0.37188 7. RY*( 2) B 1 0.00000 0.37188 8. RY*( 3) B 1 0.00000 -0.04547 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90035 11. RY*( 1) H 3 0.00032 0.90035 12. RY*( 1) H 4 0.00032 0.90035 13. BD*( 1) B 1 - H 2 0.00149 0.41070 14. BD*( 1) B 1 - H 3 0.00149 0.41070 15. BD*( 1) B 1 - H 4 0.00149 0.41070 ------------------------------- Total Lewis 7.99455 ( 99.9319%) Valence non-Lewis 0.00448 ( 0.0560%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.3716 -0.0099 -0.0022 37.2448 37.9578 37.9596 Low frequencies --- 1146.0293 1204.8631 1204.8641 Diagonal vibrational polarizability: 0.6047526 0.6046823 1.8987108 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1146.0293 1204.8631 1204.8641 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9697 0.9481 0.9481 IR Inten -- 92.6653 12.3919 12.3944 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2591.6539 2730.0723 2730.0730 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9883 4.9447 4.9447 IR Inten -- 0.0000 103.8565 103.8497 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7.70311 7.70311 15.40622 X -0.49270 0.87020 0.00000 Y 0.87020 0.49270 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.24400 11.24400 5.62200 Rotational constants (GHZ): 234.28731 234.28731 117.14365 Zero-point vibrational energy 69428.6 (Joules/Mol) 16.59383 (Kcal/Mol) Vibrational temperatures: 1648.88 1733.53 1733.53 3728.81 3927.96 (Kelvin) 3927.96 Zero-point correction= 0.026444 (Hartree/Particle) Thermal correction to Energy= 0.029330 Thermal correction to Enthalpy= 0.030274 Thermal correction to Gibbs Free Energy= 0.008887 Sum of electronic and zero-point Energies= -26.435820 Sum of electronic and thermal Energies= -26.432934 Sum of electronic and thermal Enthalpies= -26.431990 Sum of electronic and thermal Free Energies= -26.453378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.405 6.610 45.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.017 Vibrational 16.628 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.817249D-04 -4.087646 -9.412152 Total V=0 0.119043D+09 8.075705 18.594998 Vib (Bot) 0.693384D-12 -12.159026 -27.997192 Vib (V=0) 0.101001D+01 0.004325 0.009958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570439D+02 1.756209 4.043822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000090138 3 1 -0.000078062 0.000000000 0.000045069 4 1 0.000078062 0.000000000 0.000045069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090138 RMS 0.000045069 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000090( 1) 3 H 1 -0.000090( 2) 2 0.000000( 4) 4 H 1 -0.000090( 3) 2 0.000000( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000090138 RMS 0.000063737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: B1 B2 B3 A1 A2 B1 0.25322 B2 0.00148 0.25322 B3 0.00148 0.00148 0.25322 A1 0.01421 0.00000 -0.01421 0.16812 A2 0.01421 -0.01421 0.00000 0.08403 0.16812 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05005 Eigenvalues --- 0.05005 0.08290 0.22733 0.25293 0.25617 Eigenvalues --- 0.27655 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 B2 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 B3 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-4.757499D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1945 -DE/DX = -0.0001 ! ! B2 1.1945 -DE/DX = -0.0001 ! ! B3 1.1945 -DE/DX = -0.0001 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 -180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|28-Oct-2010|1||# freq b3lyp /3-21g geom=connectivity pop=(full,nbo)||Title Card Required||0,1|B|H, 1,B1|H,1,B2,2,A1|H,1,B3,2,A2,3,D1,0||B1=1.19452713|B2=1.19452713|B3=1. 19452713|A1=120.|A2=120.|D1=-180.||Version=IA32W-G03RevE.01|State=1-A1 '|HF=-26.4622643|RMSD=2.596e-009|RMSF=4.507e-005|ZeroPoint=0.026444|Th ermal=0.0293303|Dipole=0.,0.,0.|DipoleDeriv=0.486369,0.,0.,0.,0.474872 7,0.,0.,0.,0.4863297,-0.0811365,0.,0.,0.,-0.1582602,0.,0.,0.,-0.243102 8,-0.2026137,0.,0.0701291,0.,-0.1582832,0.,0.0701309,0.,-0.1216208,-0. 2026137,0.,-0.0701291,0.,-0.1582832,0.,-0.0701309,0.,-0.1216208|Polar= 14.9924961,0.,8.0826658,0.,0.,14.993007|PG=D03H [O(B1),3C2(H1)]|NImag= 0||0.41918063,0.,0.11789002,0.,0.,0.41918118,-0.03862088,0.,0.,0.03303 298,0.,-0.03929995,0.,0.,0.01313662,0.,0.,-0.24083438,0.,0.,0.25321521 ,-0.19028044,0.,0.08756101,0.00279380,0.,-0.00186721,0.19816965,0.,-0. 03929749,0.,0.,0.01308167,0.,0.,0.01313662,0.08756074,0.,-0.08917383,0 .01742805,0.,-0.00619026,-0.09534171,0.,0.08807854,-0.19028044,0.,-0.0 8756101,0.00279380,0.,0.00186721,-0.01068229,0.,-0.00964763,0.19816965 ,0.,-0.03929749,0.,0.,0.01308167,0.,0.,0.01308167,0.,0.,0.01313662,-0. 08756074,0.,-0.08917383,-0.01742805,0.,-0.00619026,0.00964763,0.,0.007 28583,0.09534171,0.,0.08807854||0.,0.,0.,0.,0.,0.00009014,0.00007806,0 .,-0.00004507,-0.00007806,0.,-0.00004507|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Oct 28 15:59:56 2010.