Entering Link 1 = C:\G03W\l1.exe PID= 3536. 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 09-Mar-2010 ****************************************** %chk=D:/ypl07M2/ypl07_bh3_freq.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------- # freq b3lyp/3-21g pop=(nbo,full) geom=connectivity --------------------------------------------------- 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 2 A2 3 D1 0 Variables: B1 1.19428 B2 1.1943 B3 1.19467 A1 119.99128 A2 120.00224 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 calculate D2E/DX2 analytically ! ! B2 1.1943 calculate D2E/DX2 analytically ! ! B3 1.1947 calculate D2E/DX2 analytically ! ! A1 119.9913 calculate D2E/DX2 analytically ! ! A2 120.0022 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 1.194281 3 1 0 1.034383 0.000000 -0.596991 4 1 0 -1.034595 0.000000 -0.597378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194281 0.000000 3 H 1.194298 2.068479 0.000000 4 H 1.194675 2.068920 2.068978 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS 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 0.000029 0.000000 2 1 0 1.103548 0.456636 0.000000 3 1 0 -0.947110 0.727580 0.000000 4 1 0 -0.156438 -1.184359 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4015677 234.2587761 117.1650751 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 7.4130001337 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 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') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') 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= 1712240. 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) = -26.4622642162 A.U. after 9 cycles Convg = 0.6167D-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= 807475. There are 15 degrees of freedom in the 1st order CPHF. 12 vectors were produced by pass 0. AX will form 12 AO Fock derivatives at one time. 12 vectors were produced by pass 1. 8 vectors were produced by pass 2. 7 vectors were produced by pass 3. 3 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 6.63D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 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') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73051 -0.51764 -0.35681 -0.35679 Alpha virt. eigenvalues -- -0.07458 0.18856 0.18859 0.19189 0.40230 Alpha virt. eigenvalues -- 0.40233 0.46360 0.60784 1.09336 1.14248 Alpha virt. eigenvalues -- 1.14260 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A")--V EIGENVALUES -- -6.73051 -0.51764 -0.35681 -0.35679 -0.07458 1 1 B 1S 0.98594 -0.20028 0.00000 0.00004 0.00000 2 2S 0.09752 0.24627 0.00000 -0.00004 0.00000 3 2PX 0.00000 0.00003 0.37612 0.08477 0.00000 4 2PY 0.00000 0.00013 -0.08477 0.37607 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45123 6 3S -0.05566 0.43243 0.00001 -0.00019 0.00000 7 3PX 0.00000 0.00001 0.18329 0.04132 0.00000 8 3PY 0.00000 0.00003 -0.04131 0.18333 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67767 10 2 H 1S -0.00559 0.15395 0.21156 0.14906 0.00000 11 2S 0.01301 0.10233 0.24711 0.17411 0.00000 12 3 H 1S -0.00559 0.15394 -0.23490 0.10861 0.00000 13 2S 0.01301 0.10233 -0.27438 0.12687 0.00000 14 4 H 1S -0.00558 0.15380 0.02335 -0.25777 0.00000 15 2S 0.01300 0.10225 0.02727 -0.30114 0.00000 6 7 8 9 10 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.18856 0.18859 0.19189 0.40230 0.40233 1 1 B 1S 0.00346 -0.00019 -0.16015 0.00000 -0.00003 2 2S -0.00362 0.00020 0.16675 0.00000 0.00040 3 2PX 0.06509 0.23976 0.00108 1.01775 0.17464 4 2PY 0.23995 -0.06511 0.00502 -0.17464 1.01778 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05571 0.00305 2.65845 -0.00001 0.00028 7 3PX 0.50548 1.86310 0.00882 -0.99248 -0.17040 8 3PY 1.86233 -0.50564 0.04130 0.17036 -0.99340 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07019 -0.09373 -0.09560 0.11657 0.07351 11 2S -1.08338 -1.44049 -1.29308 -0.07725 -0.04856 12 3 H 1S -0.04289 0.10927 -0.09526 -0.12188 0.06431 13 2S -0.66390 1.67977 -1.28769 0.08071 -0.04243 14 4 H 1S 0.11919 -0.01586 -0.09165 0.00531 -0.13757 15 2S 1.82754 -0.24372 -1.23109 -0.00346 0.08982 11 12 13 14 15 (A")--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.46360 0.60784 1.09336 1.14248 1.14260 1 1 B 1S 0.00000 0.02247 0.08342 0.00027 0.00001 2 2S 0.00000 -1.41120 -0.92378 -0.00280 -0.00011 3 2PX 0.00000 0.00008 0.00022 -0.07291 -0.49419 4 2PY 0.00000 0.00044 0.00119 -0.49388 0.07294 5 2PZ 1.11039 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85926 2.50747 0.00774 0.00032 7 3PX 0.00000 -0.00005 -0.00048 0.15370 1.04154 8 3PY 0.00000 -0.00048 -0.00261 1.04131 -0.15376 9 3PZ -0.98860 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29643 0.70700 0.58065 0.96802 11 2S 0.00000 -0.12691 -1.26230 -0.87120 -1.45140 12 3 H 1S 0.00000 -0.29644 0.70731 0.55095 -0.98500 13 2S 0.00000 -0.12688 -1.26273 -0.82668 1.47679 14 4 H 1S 0.00000 -0.29650 0.71186 -1.12546 0.01723 15 2S 0.00000 -0.12710 -1.26930 1.68655 -0.02587 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09364 0.14031 3 2PX 0.00000 0.00001 0.29730 4 2PY -0.00002 0.00003 -0.00001 0.29723 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28298 0.20213 -0.00001 -0.00003 0.00000 7 3PX 0.00000 0.00000 0.14488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14490 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07268 0.07472 0.18442 0.07628 0.00000 11 2S -0.01532 0.05292 0.21541 0.08909 0.00000 12 3 H 1S -0.07267 0.07472 -0.15828 0.12156 0.00000 13 2S -0.01532 0.05293 -0.18488 0.14197 0.00000 14 4 H 1S -0.07264 0.07468 -0.02613 -0.19780 0.00000 15 2S -0.01534 0.05292 -0.03053 -0.23110 0.00000 6 7 8 9 10 6 3S 0.38018 7 3PX -0.00001 0.07060 8 3PY -0.00005 0.00001 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13371 0.08987 0.03718 0.00000 0.18141 11 2S 0.08699 0.10497 0.04343 0.00000 0.18782 12 3 H 1S 0.13371 -0.07713 0.05924 0.00000 -0.01955 13 2S 0.08700 -0.09009 0.06920 0.00000 -0.04691 14 4 H 1S 0.13373 -0.01274 -0.09644 0.00000 -0.01955 15 2S 0.08710 -0.01489 -0.11267 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.04691 0.18141 13 2S -0.07014 0.18782 0.20404 14 4 H 1S -0.04689 -0.01955 -0.04689 0.18136 15 2S -0.07012 -0.04689 -0.07011 0.18783 0.20410 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 0.29730 4 2PY 0.00000 0.00000 0.00000 0.29723 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 0.07988 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01645 0.05979 0.01023 0.00000 11 2S -0.00143 0.02464 0.06938 0.01187 0.00000 12 3 H 1S -0.00113 0.01645 0.04404 0.02598 0.00000 13 2S -0.00143 0.02465 0.05110 0.03014 0.00000 14 4 H 1S -0.00113 0.01643 0.00120 0.06875 0.00000 15 2S -0.00143 0.02463 0.00139 0.07985 0.00000 6 7 8 9 10 6 3S 0.38018 7 3PX 0.00000 0.07060 8 3PY 0.00000 0.00000 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04049 0.03497 0.00599 0.00000 0.18141 11 2S 0.05801 0.06132 0.01050 0.00000 0.12131 12 3 H 1S 0.04049 0.02576 0.01520 0.00000 -0.00003 13 2S 0.05801 0.04517 0.02665 0.00000 -0.00301 14 4 H 1S 0.04048 0.00070 0.04026 0.00000 -0.00003 15 2S 0.05806 0.00123 0.07062 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.00301 0.18141 13 2S -0.01731 0.12131 0.20404 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18136 15 2S -0.01729 -0.00301 -0.01729 0.12132 0.20410 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43741 3 2PX 0.60407 4 2PY 0.60393 5 2PZ 0.00000 6 3S 0.78324 7 3PX 0.31963 8 3PY 0.31973 9 3PZ 0.00000 10 2 H 1S 0.46343 11 2S 0.51902 12 3 H 1S 0.46342 13 2S 0.51903 14 4 H 1S 0.46329 15 2S 0.51919 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849401 0.401080 0.401080 0.401058 2 H 0.401080 0.628072 -0.023364 -0.023339 3 H 0.401080 -0.023364 0.628068 -0.023335 4 H 0.401058 -0.023339 -0.023335 0.628099 Mulliken atomic charges: 1 1 B -0.052619 2 H 0.017551 3 H 0.017550 4 H 0.017517 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 0.482506 2 H -0.160828 3 H -0.160841 4 H -0.160838 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 34.5320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3144 YY= -9.3144 ZZ= -7.2607 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6845 ZZ= 1.3692 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0302 YYY= -0.0709 ZZZ= 0.0000 XYY= -0.0299 XXY= 0.0725 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5432 YYYY= -23.5514 ZZZZ= -7.4130 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8492 XXZZ= -5.3468 YYZZ= -5.3485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 7.413000133735D+00 E-N=-7.496341138240D+01 KE= 2.612395402654D+01 Symmetry A' KE= 2.612395402654D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.73051 10.74493 2 (A')--O -0.51764 0.87556 3 (A')--O -0.35681 0.72082 4 (A')--O -0.35679 0.72067 5 (A")--V -0.07458 0.62677 6 (A')--V 0.18856 0.62845 7 (A')--V 0.18859 0.62811 8 (A')--V 0.19189 0.96869 9 (A')--V 0.40230 1.45176 10 (A')--V 0.40233 1.45178 11 (A")--V 0.46360 1.62199 12 (A')--V 0.60784 1.41547 13 (A')--V 1.09336 2.50630 14 (A')--V 1.14248 2.50041 15 (A')--V 1.14260 2.50073 Total kinetic energy from orbitals= 2.612395402654D+01 Exact polarizability: 14.988 0.001 14.993 0.000 0.000 8.082 Approx polarizability: 17.858 0.001 17.867 0.000 0.000 9.303 ******************************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 -6.64517 2 B 1 S Val( 2S) 0.96679 -0.09716 3 B 1 S Ryd( 3S) 0.00000 0.67702 4 B 1 px Val( 2p) 0.85148 0.09560 5 B 1 px Ryd( 3p) 0.00000 0.37187 6 B 1 py Val( 2p) 0.85145 0.09551 7 B 1 py Ryd( 3p) 0.00000 0.37186 8 B 1 pz Val( 2p) 0.00000 -0.04545 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11011 -0.05738 11 H 2 S Ryd( 2S) 0.00032 0.90027 12 H 3 S Val( 1S) 1.11011 -0.05739 13 H 3 S Ryd( 2S) 0.00032 0.90028 14 H 4 S Val( 1S) 1.11007 -0.05752 15 H 4 S Ryd( 2S) 0.00032 0.90042 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33125 1.99904 2.66971 0.00000 4.66875 H 2 -0.11043 0.00000 1.11011 0.00032 1.11043 H 3 -0.11043 0.00000 1.11011 0.00032 1.11043 H 4 -0.11039 0.00000 1.11007 0.00032 1.11039 ======================================================================= * 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 7.99456 0.00544 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 ( 99.925% of 6) ================== ============================ Total Lewis 7.99456 ( 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 0.00544 ( 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 0.7545 0.0000 0.3121 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 -0.6475 0.0000 0.4973 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 0.5773 0.0000 -0.1069 0.0000 -0.8095 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 0.7545 0.0000 0.3121 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 -0.6475 0.0000 0.4973 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 0.5773 0.0000 -0.1069 0.0000 -0.8095 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 -0.43699 2. BD ( 1) B 1 - H 3 1.99851 -0.43699 3. BD ( 1) B 1 - H 4 1.99851 -0.43689 4. CR ( 1) B 1 1.99904 -6.64518 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67702 6. RY*( 1) B 1 0.00000 0.37186 7. RY*( 2) B 1 0.00000 0.37187 8. RY*( 3) B 1 0.00000 -0.04545 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90028 11. RY*( 1) H 3 0.00032 0.90029 12. RY*( 1) H 4 0.00032 0.90043 13. BD*( 1) B 1 - H 2 0.00149 0.41101 14. BD*( 1) B 1 - H 3 0.00149 0.41099 15. BD*( 1) B 1 - H 4 0.00149 0.41051 ------------------------------- Total Lewis 7.99456 ( 99.9320%) 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 --- -20.9152 -0.0001 0.0003 0.0006 25.0252 40.4883 Low frequencies --- 1145.8288 1204.5697 1204.7885 Diagonal vibrational polarizability: 0.6038660 0.6048994 1.9001196 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" A' A' Frequencies -- 1145.8282 1204.5697 1204.7882 Red. masses -- 1.2531 1.1084 1.1085 Frc consts -- 0.9693 0.9476 0.9480 IR Inten -- 92.7015 12.3907 12.3760 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.03 0.09 0.00 0.09 -0.03 0.00 2 1 0.00 0.00 -0.57 0.28 -0.53 0.00 -0.16 0.53 0.00 3 1 0.00 0.00 -0.57 -0.49 -0.60 0.00 -0.09 -0.24 0.00 4 1 0.00 0.00 -0.57 -0.16 0.10 0.00 -0.78 0.09 0.00 4 5 6 A' A' A' Frequencies -- 2592.3236 2729.9917 2731.6490 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9904 4.9444 4.9503 IR Inten -- 0.0076 103.8686 103.8190 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.01 0.11 0.00 0.11 -0.01 0.00 2 1 -0.53 -0.22 0.00 -0.36 -0.13 0.00 -0.66 -0.28 0.00 3 1 0.46 -0.35 0.00 0.36 -0.26 0.00 -0.53 0.42 0.00 4 1 0.08 0.58 0.00 -0.11 -0.80 0.00 0.01 -0.04 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 -- 7.69936 7.70405 15.40341 X 0.07785 0.99697 0.00000 Y 0.99697 -0.07785 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.24949 11.24264 5.62303 Rotational constants (GHZ): 234.40157 234.25878 117.16508 Zero-point vibrational energy 69438.1 (Joules/Mol) 16.59611 (Kcal/Mol) Vibrational temperatures: 1648.59 1733.11 1733.42 3729.77 3927.84 (Kelvin) 3930.23 Zero-point correction= 0.026448 (Hartree/Particle) Thermal correction to Energy= 0.029334 Thermal correction to Enthalpy= 0.030278 Thermal correction to Gibbs Free Energy= 0.007199 Sum of electronic and zero-point Energies= -26.435817 Sum of electronic and thermal Energies= -26.432930 Sum of electronic and thermal Enthalpies= -26.431986 Sum of electronic and thermal Free Energies= -26.455065 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.407 6.611 48.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.577 Vibrational 16.630 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.488337D-03 -3.311281 -7.624505 Total V=0 0.714070D+09 8.853741 20.386492 Vib (Bot) 0.690728D-12 -12.160693 -28.001030 Vib (V=0) 0.101002D+01 0.004329 0.009967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.342170D+03 2.534242 5.835307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000142377 0.000000000 -0.000080408 2 1 -0.000012443 0.000000000 0.000027605 3 1 0.000013060 0.000000000 -0.000024095 4 1 0.000141760 0.000000000 0.000076898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142377 RMS 0.000067339 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 H 1 0.000028( 1) 3 H 1 0.000023( 2) 2 0.000032( 4) 4 H 1 -0.000161( 3) 2 0.000010( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000161217 RMS 0.000068847 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 0.25354 B2 0.00148 0.25348 B3 0.00148 0.00147 0.25304 A1 0.01421 -0.00007 -0.01421 0.16812 A2 0.01421 -0.01420 0.00000 0.08401 0.16807 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.05009 Eigenvalues --- 0.05009 0.08290 0.22740 0.25296 0.25632 Eigenvalues --- 0.27667 Angle between quadratic step and forces= 4.35 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.25686 0.00003 0.00000 0.00011 0.00011 2.25697 B2 2.25690 0.00002 0.00000 0.00009 0.00009 2.25699 B3 2.25761 -0.00016 0.00000 -0.00063 -0.00063 2.25698 A1 2.09424 0.00003 0.00000 0.00014 0.00014 2.09438 A2 2.09443 0.00001 0.00000 -0.00001 -0.00001 2.09442 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-5.553613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.1943 -DE/DX = 0.0 ! ! B2 1.1943 -DE/DX = 0.0 ! ! B3 1.1947 -DE/DX = -0.0002 ! ! A1 119.9913 -DE/DX = 0.0 ! ! A2 120.0022 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|09-Mar-2010|1||# freq b3lyp /3-21g pop=(nbo,full) geom=connectivity||BH3 frequency||0,1|B|H,1,B1|H ,1,B2,2,A1|H,1,B3,2,A2,3,D1,0||B1=1.19428134|B2=1.19429756|B3=1.194674 83|A1=119.99128216|A2=120.00224049|D1=180.||Version=IA32W-G03RevE.01|S tate=1-A'|HF=-26.4622642|RMSD=6.167e-009|RMSF=6.734e-005|ZeroPoint=0.0 264476|Thermal=0.0293339|Dipole=0.0001311,0.,0.0000742|DipoleDeriv=0.4 863657,0.,0.0000608,0.,0.4749294,0.,0.0000878,0.,0.4862243,-0.0811117, 0.,-0.0000404,0.,-0.158292,0.,-0.0000109,0.,-0.2430789,-0.2026406,0.,0 .0701415,0.,-0.1583329,0.,0.0700926,0.,-0.1215481,-0.2026134,0.,-0.070 1619,0.,-0.1583045,0.,-0.0701695,0.,-0.1215973|Polar=14.9916682,0.,8.0 821763,0.0024851,0.,14.9889613|PG=CS [SG(B1H3)]|NImag=0||0.41925284,0. ,0.11785637,-0.00017489,0.,0.41945751,-0.03858268,0.,-0.00001050,0.032 99723,0.,-0.03924803,0.,0.,0.01306679,0.00000044,0.,-0.24115425,0.0000 0259,0.,0.25353933,-0.19052547,0.,0.08766471,0.00279489,0.,-0.00186856 ,0.19840717,0.,-0.03926132,0.,0.,0.01309249,0.,0.,0.01308756,0.0876500 3,0.,-0.08915526,0.01744195,0.,-0.00619359,-0.09544024,0.,0.08806428,- 0.19014469,0.,-0.08747932,0.00279056,0.,0.00186552,-0.01067659,0.,-0.0 0965174,0.19803072,0.,-0.03934702,0.,0.,0.01308876,0.,0.,0.01308127,0. ,0.,0.01317700,-0.08747557,0.,-0.08914800,-0.01743405,0.,-0.00619148,0 .00964408,0.,0.00728457,0.09526554,0.,0.08805491||0.00014238,0.,0.0000 8041,0.00001244,0.,-0.00002761,-0.00001306,0.,0.00002410,-0.00014176,0 .,-0.00007690|||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 09 15:39:04 2010.