Entering Link 1 = C:\G03W\l1.exe PID= 1952. 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 08-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\afa108\Desktop\3rdyearlab\Francis_bh3_freq(trial_3).ch k --------------------------------------------------- # freq b3lyp/6-31g 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=1,6=6,11=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(trial_3) ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19336 0. H 1.03348 -0.59668 0. H -1.03348 -0.59668 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 1.193359 0.000000 3 1 0 1.033479 -0.596680 0.000000 4 1 0 -1.033479 -0.596680 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193359 0.000000 3 H 1.193359 2.066959 0.000000 4 H 1.193359 2.066959 2.066959 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 1.193359 0.000000 3 1 0 1.033479 -0.596680 0.000000 4 1 0 -1.033479 -0.596680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7461517 234.7461517 117.3730758 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4195770469 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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) = -26.6059593399 A.U. after 9 cycles Convg = 0.1642D-08 -V/T = 2.0063 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. 2 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.94D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 12.98 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") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76605 -0.51533 -0.35301 -0.35301 Alpha virt. eigenvalues -- -0.06815 0.16640 0.17957 0.17957 0.38581 Alpha virt. eigenvalues -- 0.38581 0.44252 0.48799 0.95326 1.00906 Alpha virt. eigenvalues -- 1.00906 Molecular Orbital Coefficients 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V EIGENVALUES -- -6.76605 -0.51533 -0.35301 -0.35301 -0.06815 1 1 B 1S 0.99478 -0.20047 0.00000 0.00000 0.00000 2 2S 0.03636 0.34952 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41632 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41632 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49020 6 3S -0.02291 0.27773 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12157 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12157 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61796 10 2 H 1S -0.00153 0.16461 0.00000 0.28688 0.00000 11 2S 0.00474 0.11045 0.00000 0.29305 0.00000 12 3 H 1S -0.00153 0.16461 0.24845 -0.14344 0.00000 13 2S 0.00474 0.11045 0.25379 -0.14652 0.00000 14 4 H 1S -0.00153 0.16461 -0.24845 -0.14344 0.00000 15 2S 0.00474 0.11045 -0.25379 -0.14652 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V EIGENVALUES -- 0.16640 0.17957 0.17957 0.38581 0.38581 1 1 B 1S -0.16980 0.00000 0.00000 0.00000 0.00000 2 2S 0.28038 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33285 0.00000 -1.01754 4 2PY 0.00000 -0.33285 0.00000 -1.01754 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.58529 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.87514 0.00000 1.41301 8 3PY 0.00000 -1.87514 0.00000 1.41301 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08096 0.11579 0.00000 -0.22186 0.00000 11 2S -1.26957 1.95864 0.00000 -0.15565 0.00000 12 3 H 1S -0.08096 -0.05790 -0.10028 0.11093 -0.19214 13 2S -1.26957 -0.97932 -1.69623 0.07783 -0.13480 14 4 H 1S -0.08096 -0.05790 0.10028 0.11093 0.19214 15 2S -1.26957 -0.97932 1.69623 0.07783 0.13480 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V EIGENVALUES -- 0.44252 0.48799 0.95326 1.00906 1.00906 1 1 B 1S 0.00000 -0.02444 0.06548 0.00000 0.00000 2 2S 0.00000 -1.72691 -1.32117 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.71276 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.71276 5 2PZ 1.18159 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94364 3.01543 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.18257 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.18257 9 3PZ -1.12008 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29598 0.72151 0.00000 -1.12155 11 2S 0.00000 -0.43507 -1.31983 0.00000 1.73751 12 3 H 1S 0.00000 -0.29598 0.72151 -0.97129 0.56078 13 2S 0.00000 -0.43507 -1.31983 1.50473 -0.86875 14 4 H 1S 0.00000 -0.29598 0.72151 0.97129 0.56078 15 2S 0.00000 -0.43507 -1.31983 -1.50473 -0.86875 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.06780 0.24697 3 2PX 0.00000 0.00000 0.34664 4 2PY 0.00000 0.00000 0.00000 0.34664 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15694 0.19248 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10122 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10122 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06904 0.11496 0.00000 0.23887 0.00000 11 2S -0.03486 0.07755 0.00000 0.24400 0.00000 12 3 H 1S -0.06904 0.11496 0.20687 -0.11943 0.00000 13 2S -0.03486 0.07755 0.21131 -0.12200 0.00000 14 4 H 1S -0.06904 0.11496 -0.20687 -0.11943 0.00000 15 2S -0.03486 0.07755 -0.21131 -0.12200 0.00000 6 7 8 9 10 6 3S 0.15532 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09150 0.00000 0.06975 0.00000 0.21880 11 2S 0.06114 0.00000 0.07125 0.00000 0.20449 12 3 H 1S 0.09150 0.06041 -0.03488 0.00000 -0.02810 13 2S 0.06114 0.06171 -0.03563 0.00000 -0.04772 14 4 H 1S 0.09150 -0.06041 -0.03488 0.00000 -0.02810 15 2S 0.06114 -0.06171 -0.03563 0.00000 -0.04772 11 12 13 14 15 11 2S 0.19620 12 3 H 1S -0.04772 0.21880 13 2S -0.06143 0.20449 0.19620 14 4 H 1S -0.04772 -0.02810 -0.04772 0.21880 15 2S -0.06143 -0.04772 -0.06143 0.20449 0.19620 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.01511 0.24697 3 2PX 0.00000 0.00000 0.34664 4 2PY 0.00000 0.00000 0.00000 0.34664 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03118 0.16318 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00204 0.03222 0.00000 0.09611 0.00000 11 2S -0.00375 0.04073 0.00000 0.08845 0.00000 12 3 H 1S -0.00204 0.03222 0.07208 0.02403 0.00000 13 2S -0.00375 0.04073 0.06634 0.02211 0.00000 14 4 H 1S -0.00204 0.03222 0.07208 0.02403 0.00000 15 2S -0.00375 0.04073 0.06634 0.02211 0.00000 6 7 8 9 10 6 3S 0.15532 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00000 0.03208 0.00000 0.21880 11 2S 0.04215 0.00000 0.04417 0.00000 0.13461 12 3 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 13 2S 0.04215 0.03313 0.01104 0.00000 -0.00425 14 4 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 15 2S 0.04215 0.03313 0.01104 0.00000 -0.00425 11 12 13 14 15 11 2S 0.19620 12 3 H 1S -0.00425 0.21880 13 2S -0.01795 0.13461 0.19620 14 4 H 1S -0.00425 -0.00014 -0.00425 0.21880 15 2S -0.01795 -0.00425 -0.01795 0.13461 0.19620 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61389 3 2PX 0.68661 4 2PY 0.68661 5 2PZ 0.00000 6 3S 0.50658 7 3PX 0.20706 8 3PY 0.20706 9 3PZ 0.00000 10 2 H 1S 0.53392 11 2S 0.49817 12 3 H 1S 0.53392 13 2S 0.49817 14 4 H 1S 0.53392 15 2S 0.49817 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700527 0.401063 0.401063 0.401063 2 H 0.401063 0.684218 -0.026594 -0.026594 3 H 0.401063 -0.026594 0.684218 -0.026594 4 H 0.401063 -0.026594 -0.026594 0.684218 Mulliken atomic charges: 1 1 B 0.096284 2 H -0.032095 3 H -0.032095 4 H -0.032095 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 0.520944 2 H -0.173641 3 H -0.173646 4 H -0.173646 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000010 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 33.9951 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= -9.1031 YY= -9.1031 ZZ= -6.9975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0050 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0050 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7885 YYYY= -22.7885 ZZZZ= -6.5959 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5962 XXZZ= -5.0601 YYZZ= -5.0601 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.419577046919D+00 E-N=-7.551220179357D+01 KE= 2.643936927053D+01 Symmetry A1 KE= 2.498153610321D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.457833167326D+00 Symmetry B2 KE= 2.259562733635D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.76605 10.84863 2 (A1')--O -0.51533 0.91322 3 (E')--O -0.35301 0.72892 4 (E')--O -0.35301 0.72892 5 (A2")--V -0.06815 0.64448 6 (A1')--V 0.16640 0.95615 7 (E')--V 0.17957 0.64233 8 (E')--V 0.17957 0.64233 9 (E')--V 0.38581 1.29141 10 (E')--V 0.38581 1.29141 11 (A2")--V 0.44252 1.58027 12 (A1')--V 0.48799 1.16284 13 (A1')--V 0.95326 2.40589 14 (E')--V 1.00906 2.44573 15 (E')--V 1.00906 2.44573 Total kinetic energy from orbitals= 2.643936927053D+01 Exact polarizability: 15.779 0.000 15.780 0.000 0.000 7.394 Approx polarizability: 18.467 0.000 18.467 0.000 0.000 8.521 ******************************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(trial_3) Storage needed: 789 in NPA, 970 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68388 2 B 1 S Val( 2S) 0.98347 -0.10254 3 B 1 S Ryd( 3S) 0.00000 0.53913 4 B 1 px Val( 2p) 0.86940 0.09858 5 B 1 px Ryd( 3p) 0.00000 0.37511 6 B 1 py Val( 2p) 0.86940 0.09858 7 B 1 py Ryd( 3p) 0.00000 0.37511 8 B 1 pz Val( 2p) 0.00000 -0.04062 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09258 -0.04340 11 H 2 S Ryd( 2S) 0.00015 0.73308 12 H 3 S Val( 1S) 1.09258 -0.04340 13 H 3 S Ryd( 2S) 0.00015 0.73308 14 H 4 S Val( 1S) 1.09258 -0.04340 15 H 4 S Ryd( 2S) 0.00015 0.73308 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27819 1.99954 2.72227 0.00000 4.72181 H 2 -0.09273 0.00000 1.09258 0.00015 1.09273 H 3 -0.09273 0.00000 1.09258 0.00015 1.09273 H 4 -0.09273 0.00000 1.09258 0.00015 1.09273 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99517 0.00483 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99563 ( 99.927% of 6) ================== ============================ Total Lewis 7.99517 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00436 ( 0.055% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00483 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99854) BD ( 1) B 1 - H 2 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 2 s(100.00%) 1.0000 0.0001 2. (1.99854) BD ( 1) B 1 - H 3 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 3 s(100.00%) 1.0000 0.0001 3. (1.99854) BD ( 1) B 1 - H 4 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00145) BD*( 1) B 1 - H 2 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 2 s(100.00%) 1.0000 0.0001 14. (0.00145) BD*( 1) B 1 - H 3 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 3 s(100.00%) 1.0000 0.0001 15. (0.00145) BD*( 1) B 1 - H 4 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 4 s(100.00%) 1.0000 0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99854 -0.43330 2. BD ( 1) B 1 - H 3 1.99854 -0.43330 3. BD ( 1) B 1 - H 4 1.99854 -0.43330 4. CR ( 1) B 1 1.99954 -6.68386 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53913 6. RY*( 1) B 1 0.00000 0.37511 7. RY*( 2) B 1 0.00000 0.37511 8. RY*( 3) B 1 0.00000 -0.04062 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73306 11. RY*( 1) H 3 0.00015 0.73306 12. RY*( 1) H 4 0.00015 0.73306 13. BD*( 1) B 1 - H 2 0.00145 0.42147 14. BD*( 1) B 1 - H 3 0.00145 0.42147 15. BD*( 1) B 1 - H 4 0.00145 0.42147 ------------------------------- Total Lewis 7.99517 ( 99.9397%) Valence non-Lewis 0.00436 ( 0.0545%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Full mass-weighted force constant matrix: Low frequencies --- -0.7480 -0.0898 -0.0046 10.4532 13.5122 13.5329 Low frequencies --- 1152.5369 1209.4913 1209.4936 Diagonal vibrational polarizability: 0.7387536 0.7386486 1.8892257 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 -- 1152.5369 1209.4913 1209.4936 Red. masses -- 1.2531 1.1081 1.1081 Frc consts -- 0.9807 0.9551 0.9551 IR Inten -- 93.2525 13.2700 13.2732 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 -- 2577.2322 2715.5848 2715.5854 Red. masses -- 1.0078 1.1263 1.1263 Frc consts -- 3.9440 4.8938 4.8938 IR Inten -- 0.0000 135.5280 135.5150 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 -- 7.68805 7.68805 15.37611 X -0.47186 0.88167 0.00000 Y 0.88167 0.47186 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.26603 11.26603 5.63301 Rotational constants (GHZ): 234.74615 234.74615 117.37308 Zero-point vibrational energy 69263.3 (Joules/Mol) 16.55433 (Kcal/Mol) Vibrational temperatures: 1658.24 1740.19 1740.19 3708.06 3907.12 (Kelvin) 3907.12 Zero-point correction= 0.026381 (Hartree/Particle) Thermal correction to Energy= 0.029266 Thermal correction to Enthalpy= 0.030210 Thermal correction to Gibbs Free Energy= 0.008827 Sum of electronic and zero-point Energies= -26.579578 Sum of electronic and thermal Energies= -26.576693 Sum of electronic and thermal Enthalpies= -26.575749 Sum of electronic and thermal Free Energies= -26.597132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.365 6.600 45.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.011 Vibrational 16.587 0.638 0.130 Q Log10(Q) Ln(Q) Total Bot 0.870810D-04 -4.060076 -9.348671 Total V=0 0.118664D+09 8.074320 18.591808 Vib (Bot) 0.741000D-12 -12.130182 -27.930776 Vib (V=0) 0.100975D+01 0.004214 0.009703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568768D+02 1.754935 4.040887 ***** 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 -0.000005827 0.000000000 3 1 -0.000005046 0.000002913 0.000000000 4 1 0.000005046 0.000002913 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005827 RMS 0.000002913 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 0.000000( 1) 0.000000( 5) 0.000000( 9) 2 H 0.000000( 2) -0.000006( 6) 0.000000( 10) 3 H -0.000005( 3) 0.000003( 7) 0.000000( 11) 4 H 0.000005( 4) 0.000003( 8) 0.000000( 12) ------------------------------------------------------------------------ Internal Forces: Max 0.000005827 RMS 0.000002913 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: X1 Y1 Z1 X2 Y2 X1 0.41660 Y1 0.00000 0.41660 Z1 0.00000 0.00000 0.11923 X2 -0.03930 0.00000 0.00000 0.03326 Y2 0.00000 -0.23844 0.00000 0.00000 0.25046 Z2 0.00000 0.00000 -0.03975 0.00000 0.00000 X3 -0.18865 0.08623 0.00000 0.00302 -0.00181 Y3 0.08623 -0.08908 0.00000 0.01746 -0.00601 Z3 0.00000 0.00000 -0.03975 0.00000 0.00000 X4 -0.18865 -0.08623 0.00000 0.00302 0.00181 Y4 -0.08623 -0.08908 0.00000 -0.01746 -0.00601 Z4 0.00000 0.00000 -0.03975 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01325 X3 0.00000 0.19616 Y3 0.00000 -0.09405 0.08756 Z3 0.01325 0.00000 0.00000 0.01325 X4 0.00000 -0.01053 -0.00964 0.00000 0.19616 Y4 0.00000 0.00964 0.00754 0.00000 0.09405 Z4 0.01325 0.00000 0.00000 0.01325 0.00000 Y4 Z4 Y4 0.08756 Z4 0.00000 0.01325 Eigenvalues --- 0.07525 0.07525 0.13621 0.25333 0.56070 Eigenvalues --- 0.56070 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25512 -0.00001 0.00000 -0.00002 -0.00002 2.25510 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95299 -0.00001 0.00000 -0.00002 -0.00002 1.95297 Y3 -1.12756 0.00000 0.00000 0.00001 0.00001 -1.12755 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95299 0.00001 0.00000 0.00002 0.00002 -1.95297 Y4 -1.12756 0.00000 0.00000 0.00001 0.00001 -1.12755 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-2.010387D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|B1H3|PCUSER|08-Mar-2011|0||# freq b3lyp /6-31g geom=connectivity pop=(full,nbo)||bh3_frequency(trial_3)||0,1|B ,0.,0.,0.|H,0.0000000031,1.19335912,0.|H,1.0334793122,-0.5966795627,0. |H,-1.0334793153,-0.5966795573,0.||Version=IA32W-G03RevE.01|State=1-A1 '|HF=-26.6059593|RMSD=1.642e-009|RMSF=2.913e-006|ZeroPoint=0.026381|Th ermal=0.0292662|Dipole=0.,0.,0.|DipoleDeriv=0.5432625,0.,0.,0.,0.54320 52,0.,0.,0.,0.4763635,-0.0837157,0.,0.,0.,-0.2784408,0.,0.,0.,-0.15876 68,-0.2297664,0.0843148,0.,0.0843169,-0.1323896,0.,0.,0.,-0.1587826,-0 .2297664,-0.0843148,0.,-0.0843169,-0.1323896,0.,0.,0.,-0.1587826|Polar =15.7794417,0.,15.7799105,0.,0.,7.3944607|PG=D03H [O(B1),3C2(H1)]|NIma g=0||0.41660034,0.,0.41659949,0.,0.,0.11923494,-0.03929966,0.,0.,0.033 26007,0.,-0.23843594,0.,0.,0.25045984,0.,0.,-0.03974733,0.,0.,0.013253 75,-0.18865111,0.08622850,0.,0.00301946,-0.00181472,0.,0.19615990,0.08 622823,-0.08908275,0.,0.01745702,-0.00601162,0.,-0.09405026,0.08756002 ,0.,0.,-0.03974557,0.,0.,0.01324679,0.,0.,0.01325375,-0.18865111,-0.08 622850,0.,0.00301946,0.00181472,0.,-0.01052717,-0.00963587,0.,0.196159 90,-0.08622823,-0.08908275,0.,-0.01745702,-0.00601162,0.,0.00963587,0. 00753501,0.,0.09405026,0.08756001,0.,0.,-0.03974557,0.,0.,0.01324679,0 .,0.,0.01324679,0.,0.,0.01325375||0.,0.,0.,0.,0.00000583,0.,0.00000505 ,-0.00000291,0.,-0.00000505,-0.00000291,0.|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 08 15:58:41 2011.