Entering Link 1 = C:\G03W\l1.exe PID= 4032. 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 05-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dr708\3rdyearlab\BH3 optimisation.chk --------------------------------------------------- # 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; ------------- BH3 frequency ------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1944 calculate D2E/DX2 analytically ! ! B2 1.1944 calculate D2E/DX2 analytically ! ! B3 1.1944 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 1.194353 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'. 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= 1712258. 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) = -26.4622643765 A.U. after 9 cycles Convg = 0.3705D-08 -V/T = 2.0129 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= 807501. 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= 6.85D-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 (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 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60781 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 0.30150 -0.24029 0.00000 4 2PY 0.00000 0.00000 0.24029 0.30150 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45123 6 3S -0.05567 0.43241 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14694 -0.11711 0.00000 8 3PY 0.00000 0.00000 0.11711 0.14694 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67768 10 2 H 1S -0.00559 0.15390 0.16130 0.20240 0.00000 11 2S 0.01301 0.10230 0.18841 0.23641 0.00000 12 3 H 1S -0.00559 0.15390 0.09463 -0.24089 0.00000 13 2S 0.01301 0.10230 0.11053 -0.28137 0.00000 14 4 H 1S -0.00559 0.15390 -0.25593 0.03849 0.00000 15 2S 0.01301 0.10230 -0.29894 0.04496 0.00000 6 7 8 9 10 (E')--V (E')--V (A')--V (E')--V (E')--V EIGENVALUES -- 0.18859 0.18859 0.19192 0.40231 0.40231 1 1 B 1S 0.00000 0.00000 -0.16017 0.00000 0.00000 2 2S 0.00000 0.00000 0.16677 0.00000 0.00000 3 2PX 0.24849 -0.00110 0.00000 1.02710 0.10674 4 2PY 0.00110 0.24849 0.00000 -0.10674 1.02710 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.65948 0.00000 0.00000 7 3PX 1.93051 -0.00854 0.00000 -1.00183 -0.10412 8 3PY 0.00854 1.93051 0.00000 0.10412 -1.00183 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00052 -0.11825 -0.09418 -0.01424 0.13703 11 2S -0.00804 -1.81770 -1.27107 0.00941 -0.09053 12 3 H 1S -0.10214 0.05958 -0.09418 0.12579 -0.05618 13 2S -1.57015 0.91582 -1.27107 -0.08311 0.03712 14 4 H 1S 0.10267 0.05867 -0.09418 -0.11155 -0.08085 15 2S 1.57820 0.90188 -1.27107 0.07370 0.05342 11 12 13 14 15 (A")--V (A')--V (A')--V (E')--V (E')--V EIGENVALUES -- 0.46361 0.60781 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 -0.92381 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.38727 0.31544 4 2PY 0.00000 0.00000 0.00000 -0.31544 -0.38727 5 2PZ 1.11039 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85922 2.50764 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.81630 -0.66488 8 3PY 0.00000 0.00000 0.00000 0.66488 0.81630 9 3PZ -0.98860 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29644 0.70875 0.71217 0.87436 11 2S 0.00000 -0.12694 -1.26483 -1.06775 -1.31092 12 3 H 1S 0.00000 -0.29644 0.70875 0.40113 -1.05394 13 2S 0.00000 -0.12694 -1.26483 -0.60141 1.58016 14 4 H 1S 0.00000 -0.29644 0.70875 -1.11331 0.17958 15 2S 0.00000 -0.12694 -1.26483 1.66917 -0.26924 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 -0.28297 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 0.23310 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 -0.20187 -0.11655 0.00000 6 7 8 9 10 6 3S 0.38015 7 3PX 0.00000 0.07061 8 3PY 0.00000 0.00000 0.07061 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13372 0.00000 0.09726 0.00000 0.18140 11 2S 0.08702 0.00000 0.11361 0.00000 0.18782 12 3 H 1S 0.13372 0.08423 -0.04863 0.00000 -0.01955 13 2S 0.08702 0.09839 -0.05680 0.00000 -0.04690 14 4 H 1S 0.13372 -0.08423 -0.04863 0.00000 -0.01955 15 2S 0.08702 -0.09839 -0.05680 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.04690 0.18140 13 2S -0.07012 0.18782 0.20404 14 4 H 1S -0.04690 -0.01955 -0.04690 0.18140 15 2S -0.07012 -0.04690 -0.07012 0.18782 0.20404 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 0.07987 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 0.01645 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 0.06094 0.02031 0.00000 14 4 H 1S -0.00113 0.01645 0.05250 0.01750 0.00000 15 2S -0.00143 0.02464 0.06094 0.02031 0.00000 6 7 8 9 10 6 3S 0.38015 7 3PX 0.00000 0.07061 8 3PY 0.00000 0.00000 0.07061 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 0.20404 12 3 H 1S -0.00301 0.18140 13 2S -0.01730 0.12131 0.20404 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18140 15 2S -0.01730 -0.00301 -0.01730 0.12131 0.20404 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 0.31966 8 3PY 0.31966 9 3PZ 0.00000 10 2 H 1S 0.46340 11 2S 0.51906 12 3 H 1S 0.46340 13 2S 0.51906 14 4 H 1S 0.46340 15 2S 0.51906 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849384 0.401083 0.401083 0.401083 2 H 0.401083 0.628069 -0.023349 -0.023349 3 H 0.401083 -0.023349 0.628069 -0.023349 4 H 0.401083 -0.023349 -0.023349 0.628069 Mulliken atomic charges: 1 1 B -0.052633 2 H 0.017544 3 H 0.017544 4 H 0.017544 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 0.482489 2 H -0.160821 3 H -0.160827 4 H -0.160827 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): = 34.5298 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= -7.2604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3692 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= -7.4125 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8484 XXZZ= -5.3471 YYZZ= -5.3471 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413403624045D+00 E-N=-7.496436644224D+01 KE= 2.612414189692D+01 Symmetry A' KE= 2.612414189692D+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 0.62676 6 (E')--V 0.18859 0.62815 7 (E')--V 0.18859 0.62815 8 (A')--V 0.19192 0.96880 9 (E')--V 0.40231 1.45177 10 (E')--V 0.40231 1.45177 11 (A")--V 0.46361 1.62200 12 (A')--V 0.60781 1.41544 13 (A')--V 1.09341 2.50644 14 (E')--V 1.14259 2.50068 15 (E')--V 1.14259 2.50068 Total kinetic energy from orbitals= 2.612414189692D+01 Exact polarizability: 14.988 0.000 14.989 0.000 0.000 8.081 Approx polarizability: 17.860 0.000 17.860 0.000 0.000 9.302 ******************************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 frequency 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 0.37186 6 B 1 py Val( 2p) 0.85148 0.09559 7 B 1 py Ryd( 3p) 0.00000 0.37186 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 0.33127 1.99904 2.66969 0.00000 4.66873 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 0.37186 7. RY*( 2) B 1 0.00000 0.37186 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 Full mass-weighted force constant matrix: Low frequencies --- -0.6560 -0.0171 -0.0021 20.1987 21.4875 21.4975 Low frequencies --- 1145.7148 1204.6589 1204.6599 Diagonal vibrational polarizability: 0.6041804 0.6041102 1.9004460 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 A" E' E' Frequencies -- 1145.7148 1204.6589 1204.6599 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9691 0.9478 0.9478 IR Inten -- 92.6991 12.3789 12.3814 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 A' E' E' Frequencies -- 2592.7908 2731.3088 2731.3095 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9918 4.9491 4.9491 IR Inten -- 0.0000 103.8370 103.8302 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 -- 7.70086 7.70086 15.40173 X -0.56288 0.82654 0.00000 Y 0.82654 0.56288 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 11.24729 11.24729 5.62364 Rotational constants (GHZ): 234.35568 234.35568 117.17784 Zero-point vibrational energy 69445.9 (Joules/Mol) 16.59796 (Kcal/Mol) Vibrational temperatures: 1648.43 1733.23 1733.23 3730.44 3929.74 (Kelvin) 3929.74 Zero-point correction= 0.026451 (Hartree/Particle) Thermal correction to Energy= 0.029337 Thermal correction to Enthalpy= 0.030281 Thermal correction to Gibbs Free Energy= 0.008239 Sum of electronic and zero-point Energies= -26.435814 Sum of electronic and thermal Energies= -26.432927 Sum of electronic and thermal Enthalpies= -26.431983 Sum of electronic and thermal Free Energies= -26.454025 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.409 6.611 46.391 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 12.393 Vibrational 16.632 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.162246D-03 -3.789826 -8.726396 Total V=0 0.237985D+09 8.376550 19.287719 Vib (Bot) 0.688580D-12 -12.162046 -28.004146 Vib (V=0) 0.101002D+01 0.004330 0.009970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.114038D+03 2.057049 4.736531 ***** 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 -0.000001270 0.000000000 -0.000005746 3 1 -0.000004341 0.000000000 0.000003973 4 1 0.000005611 0.000000000 0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005746 RMS 0.000002942 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 -0.000006( 1) 3 H 1 -0.000006( 2) 2 -0.000006( 4) 4 H 1 -0.000006( 3) 3 -0.000003( 5) 2 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000005746 RMS 0.000004833 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 0.25344 B2 0.00148 0.25344 B3 0.00148 0.00148 0.25344 A1 -0.00001 0.01430 -0.01412 0.16821 A2 -0.01421 0.01421 0.00009 0.08410 0.16814 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05006 Eigenvalues --- 0.05006 0.08287 0.22750 0.25316 0.25640 Eigenvalues --- 0.27674 Angle between quadratic step and forces= 18.36 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25700 -0.00001 0.00000 -0.00002 -0.00002 2.25698 B2 2.25700 -0.00001 0.00000 -0.00002 -0.00002 2.25698 B3 2.25700 -0.00001 0.00000 -0.00002 -0.00002 2.25698 A1 2.09439 -0.00001 0.00000 -0.00003 -0.00003 2.09436 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 0.000006 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000034 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.916848D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1944 -DE/DX = 0.0 ! ! B2 1.1944 -DE/DX = 0.0 ! ! B3 1.1944 -DE/DX = 0.0 ! ! 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|05-Dec-2010|1||# freq b3lyp /3-21g geom=connectivity pop=(full,nbo)||BH3 frequency||0,1|B|H,1,B1|H ,1,B2,2,A1|H,1,B3,3,A2,2,D1,0||B1=1.194353|B2=1.19435272|B3=1.19435272 |A1=119.99998016|A2=120.00003967|D1=180.||Version=IA32W-G03RevE.01|Sta te=1-A'|HF=-26.4622644|RMSD=3.705e-009|RMSF=2.942e-006|ZeroPoint=0.026 4505|Thermal=0.0293369|Dipole=0.,0.,0.|DipoleDeriv=0.4862727,0.,0.0000 053,0.,0.4749593,0.,-0.0000053,0.,0.4862335,-0.0810918,0.,-0.0000077,0 .,-0.1582891,0.,-0.0000042,0.,-0.2430834,-0.2025828,0.,0.0701413,0.,-0 .1583121,0.,0.0701467,0.,-0.1215875,-0.2025932,0.,-0.0701388,0.,-0.158 3121,0.,-0.0701371,0.,-0.1215772|Polar=14.9881325,0.,8.0814887,0.,0.,1 4.9886438|PG=C03H [O(B1),SGH(H3)]|NImag=0||0.41948580,0.,0.11782532,0. ,0.,0.41948635,-0.03860058,0.,-0.00004123,0.03300946,0.,-0.03927838,0. ,0.,0.01310453,-0.00004123,0.,-0.24105813,0.00003989,0.,0.25344178,-0. 19040748,0.,0.08768730,0.00279425,0.,-0.00186837,0.19829916,0.,-0.0392 7592,0.,0.,0.01308692,0.,0.,0.01310453,0.08768703,0.,-0.08925024,0.017 43578,0.,-0.00619051,-0.09546994,0.,0.08815208,-0.19047888,0.,-0.08764 607,0.00279656,0.,0.00186971,-0.01068521,0.,-0.00965341,0.19836824,0., -0.03927592,0.,0.,0.01308692,0.,0.,0.01308692,0.,0.,0.01310453,-0.0876 4580,0.,-0.08917884,-0.01743444,0.,-0.00619283,0.00965073,0.,0.0072889 4,0.09543005,0.,0.08808300||0.,0.,0.,0.00000127,0.,0.00000575,0.000004 34,0.,-0.00000397,-0.00000561,0.,-0.00000177|||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 5 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 05 18:13:42 2010.