Entering Link 1 = C:\G09W\l1.exe PID= 3296. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 29-Nov-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jsm108\Desktop\3rd yer lab- inorganic computational\js m108_BH3_freq.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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 0. 0. 0. H 0. 1.1935 0. H 1.0336 -0.5967 0. H -1.0336 -0.5967 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 1.193500 0.000000 3 1 0 1.033600 -0.596700 0.000000 4 1 0 -1.033600 -0.596700 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193500 0.000000 3 H 1.193474 2.067159 0.000000 4 H 1.193474 2.067159 2.067200 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 0.000012 2 1 0 0.000000 0.000000 -1.193488 3 1 0 0.000000 1.033600 0.596713 4 1 0 0.000000 -1.033600 0.596713 --------------------------------------------------------------------- Rotational constants (GHZ): 234.7038457 234.6913353 117.3487952 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 2 symmetry adapted basis functions of B1 symmetry. There are 4 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 7.4188095820 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 2 4 NBsUse= 15 1.00D-06 NBFU= 9 0 2 4 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) 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 ints in memory in canonical form, NReq=913380. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622634590 A.U. after 10 cycles Convg = 0.9714D-09 -V/T = 2.0128 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=808106. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4. 12 vectors produced by pass 0 Test12= 3.67D-16 8.33D-09 XBig12= 7.90D+00 2.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.67D-16 8.33D-09 XBig12= 2.53D-02 7.84D-02. 8 vectors produced by pass 2 Test12= 3.67D-16 8.33D-09 XBig12= 4.92D-05 3.62D-03. 7 vectors produced by pass 3 Test12= 3.67D-16 8.33D-09 XBig12= 7.80D-09 4.05D-05. 2 vectors produced by pass 4 Test12= 3.67D-16 8.33D-09 XBig12= 2.37D-12 6.95D-07. 1 vectors produced by pass 5 Test12= 3.67D-16 8.33D-09 XBig12= 1.85D-16 9.93D-09. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 12.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35690 -0.35689 Alpha virt. eigenvalues -- -0.07454 0.18879 0.18881 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46369 0.60742 1.09411 1.14317 Alpha virt. eigenvalues -- 1.14320 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--V Eigenvalues -- -6.73023 -0.51778 -0.35690 -0.35689 -0.07454 1 1 B 1S 0.98593 -0.20032 0.00000 0.00000 0.00000 2 2S 0.09752 0.24631 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45119 4 2PY 0.00000 0.00000 0.38568 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.38568 0.00000 6 3S -0.05569 0.43212 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67771 8 3PY 0.00000 0.00000 0.18782 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.18783 0.00000 10 2 H 1S -0.00560 0.15397 0.00000 -0.25887 0.00000 11 2S 0.01302 0.10226 0.00000 -0.30217 0.00000 12 3 H 1S -0.00560 0.15398 0.22419 0.12943 0.00000 13 2S 0.01302 0.10227 0.26168 0.15108 0.00000 14 4 H 1S -0.00560 0.15398 -0.22419 0.12943 0.00000 15 2S 0.01302 0.10227 -0.26168 0.15108 0.00000 6 7 8 9 10 (A1)--V (B2)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.18879 0.18881 0.19236 0.40227 0.40227 1 1 B 1S -0.00010 0.00000 -0.16002 0.00000 0.00000 2 2S 0.00010 0.00000 0.16656 0.00000 0.00002 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.24757 0.00000 1.03250 0.00000 5 2PZ 0.24759 0.00000 -0.00017 0.00000 1.03251 6 3S 0.00169 0.00000 2.66541 0.00000 0.00004 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 1.93317 0.00000 -1.00415 0.00000 9 3PZ 1.93293 0.00000 -0.00126 0.00000 -1.00419 10 2 H 1S 0.11822 0.00000 -0.09413 0.00000 -0.13784 11 2S 1.81886 0.00000 -1.27449 0.00000 0.09425 12 3 H 1S -0.05921 -0.10243 -0.09402 0.11938 0.06893 13 2S -0.91061 -1.57604 -1.27275 -0.08169 -0.04718 14 4 H 1S -0.05921 0.10243 -0.09402 -0.11938 0.06893 15 2S -0.91061 1.57604 -1.27275 0.08169 -0.04718 11 12 13 14 15 (B1)--V (A1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.46369 0.60742 1.09411 1.14317 1.14320 1 1 B 1S 0.00000 0.02252 0.08360 0.00001 0.00000 2 2S 0.00000 -1.41070 -0.92415 -0.00006 0.00000 3 2PX 1.11041 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.50070 5 2PZ 0.00000 0.00002 0.00002 -0.50066 0.00000 6 3S 0.00000 1.85870 2.50991 0.00016 0.00000 7 3PX -0.98857 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.05419 9 3PZ 0.00000 -0.00009 -0.00009 1.05409 0.00000 10 2 H 1S 0.00000 -0.29627 0.70904 -1.12792 0.00000 11 2S 0.00000 -0.12676 -1.26566 1.69178 0.00000 12 3 H 1S 0.00000 -0.29627 0.70896 0.56401 -0.97685 13 2S 0.00000 -0.12666 -1.26552 -0.84599 1.46524 14 4 H 1S 0.00000 -0.29627 0.70896 0.56401 0.97685 15 2S 0.00000 -0.12666 -1.26552 -0.84599 -1.46524 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.09362 0.14035 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29750 6 3S -0.28293 0.20201 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14488 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14488 10 2 H 1S -0.07273 0.07476 0.00000 0.00000 -0.19968 11 2S -0.01530 0.05291 0.00000 0.00000 -0.23308 12 3 H 1S -0.07273 0.07476 0.00000 0.17293 0.09984 13 2S -0.01530 0.05292 0.00000 0.20185 0.11654 14 4 H 1S -0.07273 0.07476 0.00000 -0.17293 0.09984 15 2S -0.01530 0.05292 0.00000 -0.20185 0.11654 6 7 8 9 10 6 3S 0.37966 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07055 9 3PZ 0.00000 0.00000 0.00000 0.07056 10 2 H 1S 0.13370 0.00000 0.00000 -0.09725 0.18150 11 2S 0.08693 0.00000 0.00000 -0.11351 0.18779 12 3 H 1S 0.13370 0.00000 0.08421 0.04862 -0.01953 13 2S 0.08693 0.00000 0.09830 0.05675 -0.04687 14 4 H 1S 0.13370 0.00000 -0.08421 0.04862 -0.01953 15 2S 0.08693 0.00000 -0.09830 0.05675 -0.04687 11 12 13 14 15 11 2S 0.20387 12 3 H 1S -0.04687 0.18151 13 2S -0.07005 0.18779 0.20386 14 4 H 1S -0.04687 -0.01953 -0.04687 0.18151 15 2S -0.07005 -0.04687 -0.07004 0.18779 0.20386 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.01712 0.14035 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29750 6 3S -0.04919 0.15662 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 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 0.07987 10 2 H 1S -0.00114 0.01649 0.00000 0.00000 0.07016 11 2S -0.00143 0.02466 0.00000 0.00000 0.08126 12 3 H 1S -0.00114 0.01649 0.00000 0.05262 0.01754 13 2S -0.00143 0.02466 0.00000 0.06095 0.02031 14 4 H 1S -0.00114 0.01649 0.00000 0.05262 0.01754 15 2S -0.00143 0.02466 0.00000 0.06095 0.02031 6 7 8 9 10 6 3S 0.37966 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07055 9 3PZ 0.00000 0.00000 0.00000 0.07056 10 2 H 1S 0.04051 0.00000 0.00000 0.04095 0.18150 11 2S 0.05800 0.00000 0.00000 0.07175 0.12129 12 3 H 1S 0.04051 0.00000 0.03071 0.01024 -0.00003 13 2S 0.05800 0.00000 0.05381 0.01794 -0.00302 14 4 H 1S 0.04051 0.00000 0.03071 0.01024 -0.00003 15 2S 0.05800 0.00000 0.05381 0.01794 -0.00302 11 12 13 14 15 11 2S 0.20387 12 3 H 1S -0.00302 0.18151 13 2S -0.01731 0.12129 0.20386 14 4 H 1S -0.00302 -0.00003 -0.00302 0.18151 15 2S -0.01731 -0.00302 -0.01731 0.12129 0.20386 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43755 3 2PX 0.00000 4 2PY 0.60451 5 2PZ 0.60449 6 3S 0.78262 7 3PX 0.00000 8 3PY 0.31947 9 3PZ 0.31948 10 2 H 1S 0.46368 11 2S 0.51873 12 3 H 1S 0.46369 13 2S 0.51873 14 4 H 1S 0.46369 15 2S 0.51873 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849076 0.401226 0.401229 0.401229 2 H 0.401226 0.627956 -0.023385 -0.023385 3 H 0.401229 -0.023385 0.627949 -0.023381 4 H 0.401229 -0.023385 -0.023381 0.627949 Mulliken atomic charges: 1 1 B -0.052761 2 H 0.017588 3 H 0.017587 4 H 0.017587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.482309 2 H -0.160764 3 H -0.160773 4 H -0.160773 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): = 34.5009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2571 YY= -9.3113 ZZ= -9.3114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3695 YY= -0.6847 ZZ= -0.6848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0770 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0771 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4068 YYYY= -23.5181 ZZZZ= -23.5181 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3410 XXZZ= -5.3410 YYZZ= -7.8394 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418809581956D+00 E-N=-7.497717610974D+01 KE= 2.612666913498D+01 Symmetry A1 KE= 2.468419878045D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.229521862609D-33 Symmetry B2 KE= 1.442470354530D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.730229 10.744845 2 (A1)--O -0.517780 0.876029 3 (B2)--O -0.356902 0.721235 4 (A1)--O -0.356889 0.721225 5 (B1)--V -0.074544 0.626718 6 (A1)--V 0.188786 0.627535 7 (B2)--V 0.188806 0.627523 8 (A1)--V 0.192365 0.968120 9 (B2)--V 0.402268 1.451689 10 (A1)--V 0.402274 1.451700 11 (B1)--V 0.463686 1.622043 12 (A1)--V 0.607424 1.415011 13 (A1)--V 1.094107 2.508183 14 (A1)--V 1.143174 2.502043 15 (B2)--V 1.143201 2.502115 Total kinetic energy from orbitals= 2.612666913498D+01 Exact polarizability: 8.076 0.000 14.966 0.000 0.000 14.967 Approx polarizability: 9.295 0.000 17.830 0.000 0.000 17.829 ******************************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 ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99903 -6.64475 2 B 1 S Val( 2S) 0.96607 -0.09626 3 B 1 S Ryd( 3S) 0.00000 0.67666 4 B 1 px Val( 2p) 0.00000 -0.04532 5 B 1 px Ryd( 3p) 0.00000 0.43447 6 B 1 py Val( 2p) 0.85164 0.09609 7 B 1 py Ryd( 3p) 0.00000 0.37177 8 B 1 pz Val( 2p) 0.85164 0.09606 9 B 1 pz Ryd( 3p) 0.00000 0.37177 10 H 2 S Val( 1S) 1.11022 -0.05706 11 H 2 S Ryd( 2S) 0.00032 0.90016 12 H 3 S Val( 1S) 1.11022 -0.05706 13 H 3 S Ryd( 2S) 0.00032 0.90014 14 H 4 S Val( 1S) 1.11022 -0.05706 15 H 4 S Ryd( 2S) 0.00032 0.90014 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33161 1.99903 2.66935 0.00000 4.66839 H 2 -0.11054 0.00000 1.11022 0.00032 1.11054 H 3 -0.11054 0.00000 1.11022 0.00032 1.11054 H 4 -0.11054 0.00000 1.11022 0.00032 1.11054 ======================================================================= * Total * 0.00000 1.99903 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99903 ( 99.9517% 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 7.99463 0.00537 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99903 ( 99.952% of 2) Valence Lewis 5.99559 ( 99.927% of 6) ================== ============================ Total Lewis 7.99463 ( 99.933% of 8) ----------------------------------------------------- Valence non-Lewis 0.00440 ( 0.055% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00537 ( 0.067% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99853) BD ( 1) B 1 - H 2 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8165 0.0000 ( 55.52%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99853) BD ( 1) B 1 - H 3 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 55.52%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99853) BD ( 1) B 1 - H 4 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 55.52%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99903) 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. (0.00147) BD*( 1) B 1 - H 2 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8165 0.0000 ( 44.48%) -0.6669* H 2 s(100.00%) 1.0000 0.0000 14. (0.00147) BD*( 1) B 1 - H 3 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.7071 0.0000 0.4082 0.0000 ( 44.48%) -0.6669* H 3 s(100.00%) 1.0000 0.0000 15. (0.00147) BD*( 1) B 1 - H 4 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 -0.7071 0.0000 0.4082 0.0000 ( 44.48%) -0.6669* 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 7.54 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.54 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.54 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 1.99853 -0.43712 2. BD ( 1) B 1 - H 3 1.99853 -0.43713 3. BD ( 1) B 1 - H 4 1.99853 -0.43713 4. CR ( 1) B 1 1.99903 -6.64476 11(v),12(v),10(v) 5. LP*( 1) B 1 0.00000 0.67666 6. RY*( 1) B 1 0.00000 -0.04532 7. RY*( 2) B 1 0.00000 0.43447 8. RY*( 3) B 1 0.00000 0.37177 9. RY*( 4) B 1 0.00000 0.37177 10. RY*( 1) H 2 0.00032 0.90017 11. RY*( 1) H 3 0.00032 0.90016 12. RY*( 1) H 4 0.00032 0.90016 13. BD*( 1) B 1 - H 2 0.00147 0.41200 14. BD*( 1) B 1 - H 3 0.00147 0.41203 15. BD*( 1) B 1 - H 4 0.00147 0.41203 ------------------------------- Total Lewis 7.99463 ( 99.9329%) Valence non-Lewis 0.00440 ( 0.0551%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -69.0233 -66.0138 -64.7529 -0.0003 -0.0001 0.0005 Low frequencies --- 1144.1790 1203.5717 1203.8101 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 B1 A1 B2 Frequencies -- 1144.1790 1203.5717 1203.8101 Red. masses -- 1.2531 1.1085 1.1084 Frc consts -- 0.9665 0.9461 0.9464 IR Inten -- 92.8787 12.3215 12.3078 Atom AN X Y Z X Y Z X Y Z 1 5 0.16 0.00 0.00 0.00 0.00 0.10 0.00 -0.10 0.00 2 1 -0.57 0.00 0.00 0.00 0.00 0.08 0.00 0.81 0.00 3 1 -0.57 0.00 0.00 0.00 0.38 -0.59 0.00 0.14 -0.38 4 1 -0.57 0.00 0.00 0.00 -0.38 -0.59 0.00 0.14 0.38 4 5 6 A1 A1 B2 Frequencies -- 2598.4854 2737.4207 2737.5751 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 4.0094 4.9712 4.9720 IR Inten -- 0.0000 103.7315 103.7407 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.11 0.00 2 1 0.00 0.00 0.58 0.00 0.00 -0.81 0.00 0.02 0.00 3 1 0.00 -0.50 -0.29 0.00 -0.36 -0.19 0.00 -0.60 -0.36 4 1 0.00 0.50 -0.29 0.00 0.36 -0.19 0.00 -0.60 0.36 ------------------- - 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 -- 7.68944 7.68985 15.37929 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.26399 11.26339 5.63185 Rotational constants (GHZ): 234.70385 234.69134 117.34880 Zero-point vibrational energy 69533.2 (Joules/Mol) 16.61883 (Kcal/Mol) Vibrational temperatures: 1646.22 1731.67 1732.01 3738.64 3938.53 (Kelvin) 3938.75 Zero-point correction= 0.026484 (Hartree/Particle) Thermal correction to Energy= 0.029370 Thermal correction to Enthalpy= 0.030315 Thermal correction to Gibbs Free Energy= 0.007892 Sum of electronic and zero-point Energies= -26.435780 Sum of electronic and thermal Energies= -26.432893 Sum of electronic and thermal Enthalpies= -26.431949 Sum of electronic and thermal Free Energies= -26.454372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.430 6.613 47.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.195 Vibrational 16.653 0.652 0.134 Q Log10(Q) Ln(Q) Total Bot 0.234446D-03 -3.629957 -8.358285 Total V=0 0.356219D+09 8.551717 19.691055 Vib (Bot) 0.664785D-12 -12.177319 -28.039313 Vib (V=0) 0.101008D+01 0.004355 0.010028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.170683D+03 2.232191 5.139809 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000018272 0.000000000 2 1 0.000000000 0.000408639 0.000000000 3 1 0.000361988 -0.000213456 0.000000000 4 1 -0.000361988 -0.000213456 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408639 RMS 0.000208270 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 0.42113 Y1 0.00000 0.42092 Z1 0.00000 0.00000 0.11752 X2 -0.03852 0.00000 0.00000 0.03291 Y2 0.00000 -0.24216 0.00000 0.00000 0.25456 Z2 0.00000 0.00000 -0.03919 0.00000 0.00000 X3 -0.19131 0.08818 0.00000 0.00280 -0.00188 Y3 0.08818 -0.08938 0.00000 0.01747 -0.00620 Z3 0.00000 0.00000 -0.03916 0.00000 0.00000 X4 -0.19131 -0.08818 0.00000 0.00280 0.00188 Y4 -0.08818 -0.08938 0.00000 -0.01747 -0.00620 Z4 0.00000 0.00000 -0.03916 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01296 X3 0.00000 0.19920 Y3 0.00000 -0.09597 0.08828 Z3 0.01311 0.00000 0.00000 0.01293 X4 0.00000 -0.01070 -0.00967 0.00000 0.19920 Y4 0.00000 0.00967 0.00730 0.00000 0.09597 Z4 0.01311 0.00000 0.00000 0.01312 0.00000 Y4 Z4 Y4 0.08828 Z4 0.00000 0.01293 ITU= 0 Eigenvalues --- 0.07470 0.07471 0.13425 0.25752 0.56835 Eigenvalues --- 0.56854 Angle between quadratic step and forces= 1.54 degrees. ClnCor: largest displacement from symmetrization is 5.41D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.45D-29 for atom 1. TrRot= 0.000000 0.000012 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 0.00002 0.00000 0.00004 0.00005 0.00005 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 2.25539 0.00041 0.00000 0.00162 0.00163 2.25702 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95322 0.00036 0.00000 0.00137 0.00137 1.95459 Y3 -1.12760 -0.00021 0.00000 -0.00085 -0.00084 -1.12844 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95322 -0.00036 0.00000 -0.00137 -0.00137 -1.95459 Y4 -1.12760 -0.00021 0.00000 -0.00085 -0.00084 -1.12844 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000208 0.000300 YES Maximum Displacement 0.001632 0.001800 YES RMS Displacement 0.000809 0.001200 YES Predicted change in Energy=-1.010279D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP25|Freq|RB3LYP|3-21G|B1H3|JSM108|29-Nov-2010|0||# fre q b3lyp/3-21g geom=connectivity pop=(full,nbo)||BH3 frequency||0,1|B,0 .,0.,0.|H,0.,1.1935,0.|H,1.0336,-0.5967,0.|H,-1.0336,-0.5967,0.||Versi on=IA32W-G09RevB.01|State=1-A1|HF=-26.4622635|RMSD=9.714e-010|RMSF=2.0 83e-004|ZeroPoint=0.0264838|Thermal=0.0293704|Dipole=0.,-0.0000207,0.| DipoleDeriv=0.4857771,0.,0.,0.,0.4857682,0.,0.,0.,0.475383,-0.0808594, 0.,0.,0.,-0.2430126,0.,0.,0.,-0.1584188,-0.2024589,0.0701896,0.,0.0701 802,-0.1213778,0.,0.,0.,-0.1584821,-0.2024589,-0.0701896,0.,-0.0701802 ,-0.1213778,0.,0.,0.,-0.1584821|Polar=14.9663598,0.,14.9668096,0.,0.,8 .0755792|PG=C02V [C2(H1B1),SGV(H2)]|NImag=0||0.42112896,0.,0.42091850, 0.,0.,0.11751735,-0.03851640,0.,0.,0.03290759,0.,-0.24216014,0.,0.,0.2 5456009,0.,0.,-0.03918820,0.,0.,0.01296138,-0.19130628,0.08818057,0.,0 .00280440,-0.00187841,0.,0.19920050,0.08817644,-0.08937918,0.,0.017471 21,-0.00619997,0.,-0.09597490,0.08827651,0.,0.,-0.03916457,0.,0.,0.013 11341,0.,0.,0.01293473,-0.19130628,-0.08818057,0.,0.00280440,0.0018784 1,0.,-0.01069863,-0.00967274,0.,0.19920050,-0.08817644,-0.08937918,0., -0.01747121,-0.00619997,0.,0.00967274,0.00730264,0.,0.09597490,0.08827 651,0.,0.,-0.03916457,0.,0.,0.01311341,0.,0.,0.01311643,0.,0.,0.012934 73||0.,-0.00001827,0.,0.,-0.00040864,0.,-0.00036199,0.00021346,0.,0.00 036199,0.00021346,0.|||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 29 12:34:31 2010.