Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\Non Mini Project\StuartHaylock_BH3_Freq.chk --------------------------------------------------- # freq b3lyp/3-21g pop=(nbo,full) geom=connectivity --------------------------------------------------- 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. 0.00001 H 0. 0. 1.19433 H 0. 1.03434 -0.59718 H 0. -1.03434 -0.59718 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 0.000005 2 1 0 0.000000 0.000000 1.194333 3 1 0 0.000000 1.034335 -0.597180 4 1 0 0.000000 -1.034335 -0.597180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194328 0.000000 3 H 1.194353 2.068663 0.000000 4 H 1.194353 2.068663 2.068670 0.000000 Stoichiometry BH3 Framework group C2V[C2(BH),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 0.000005 2 1 0 0.000000 0.000000 1.194333 3 1 0 0.000000 1.034335 -0.597180 4 1 0 0.000000 -1.034335 -0.597180 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3599431 234.3579098 117.1794632 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 7.4134550531 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) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) 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) = -26.4622644705 A.U. after 10 cycles Convg = 0.9736D-09 -V/T = 2.0129 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= 7.92D+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= 2.54D-02 7.85D-02. 8 vectors produced by pass 2 Test12= 3.67D-16 8.33D-09 XBig12= 4.93D-05 3.61D-03. 7 vectors produced by pass 3 Test12= 3.67D-16 8.33D-09 XBig12= 7.83D-09 4.07D-05. 1 vectors produced by pass 4 Test12= 3.67D-16 8.33D-09 XBig12= 2.34D-12 6.94D-07. 1 vectors produced by pass 5 Test12= 3.67D-16 8.33D-09 XBig12= 1.77D-15 2.89D-08. Inverted reduced A of dimension 41 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. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) Virtual (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 Alpha virt. eigenvalues -- -0.07458 0.18859 0.18860 0.19192 0.40231 Alpha virt. eigenvalues -- 0.40231 0.46361 0.60780 1.09342 1.14259 Alpha virt. eigenvalues -- 1.14260 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (B1)--V Eigenvalues -- -6.73049 -0.51765 -0.35681 -0.35681 -0.07458 1 1 B 1S 0.98594 -0.20028 0.00000 0.00000 0.00000 2 2S 0.09752 0.24627 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.45123 4 2PY 0.00000 0.00000 0.00000 0.38554 0.00000 5 2PZ 0.00000 0.00001 0.38554 0.00000 0.00000 6 3S -0.05567 0.43240 -0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.67768 8 3PY 0.00000 0.00000 0.00000 0.18790 0.00000 9 3PZ 0.00000 0.00000 0.18790 0.00000 0.00000 10 2 H 1S -0.00559 0.15391 0.25881 0.00000 0.00000 11 2S 0.01301 0.10230 0.30230 0.00000 0.00000 12 3 H 1S -0.00559 0.15390 -0.12941 0.22414 0.00000 13 2S 0.01301 0.10230 -0.15115 0.26180 0.00000 14 4 H 1S -0.00559 0.15390 -0.12941 -0.22414 0.00000 15 2S 0.01301 0.10230 -0.15115 -0.26180 0.00000 6 7 8 9 10 (B2)--V (A1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 0.18859 0.18860 0.19192 0.40231 0.40231 1 1 B 1S 0.00000 0.00005 -0.16017 0.00000 0.00000 2 2S 0.00000 -0.00006 0.16677 0.00003 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.24849 0.00000 0.00000 0.00000 1.03263 5 2PZ 0.00000 0.24847 0.00007 1.03263 0.00000 6 3S 0.00000 -0.00080 2.65953 0.00002 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.93050 0.00000 0.00000 0.00000 -1.00723 9 3PZ 0.00000 1.93060 0.00064 -1.00716 0.00000 10 2 H 1S 0.00000 -0.11822 -0.09422 0.13777 0.00000 11 2S 0.00000 -1.81738 -1.27170 -0.09111 0.00000 12 3 H 1S -0.10241 0.05915 -0.09416 -0.06888 0.11931 13 2S -1.57417 0.90928 -1.27079 0.04551 -0.07882 14 4 H 1S 0.10241 0.05915 -0.09416 -0.06888 -0.11931 15 2S 1.57417 0.90928 -1.27079 0.04551 0.07882 11 12 13 14 15 (B1)--V (A1)--V (A1)--V (B2)--V (A1)--V Eigenvalues -- 0.46361 0.60780 1.09342 1.14259 1.14260 1 1 B 1S 0.00000 0.02248 0.08343 0.00000 -0.00001 2 2S 0.00000 -1.41116 -0.92381 0.00000 0.00012 3 2PX 1.11039 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.49948 0.00000 5 2PZ 0.00000 0.00003 0.00005 0.00000 0.49950 6 3S 0.00000 1.85922 2.50767 0.00000 -0.00033 7 3PX -0.98860 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.05281 0.00000 9 3PZ 0.00000 -0.00005 -0.00013 0.00000 -1.05284 10 2 H 1S 0.00000 -0.29644 0.70862 0.00000 -1.12779 11 2S 0.00000 -0.12691 -1.26465 0.00000 1.69093 12 3 H 1S 0.00000 -0.29644 0.70881 -0.97661 0.56376 13 2S 0.00000 -0.12695 -1.26494 1.46422 -0.84522 14 4 H 1S 0.00000 -0.29644 0.70881 0.97661 0.56376 15 2S 0.00000 -0.12695 -1.26494 -1.46422 -0.84522 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09364 0.14032 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29729 6 3S -0.28297 0.20212 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 0.14489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.14489 10 2 H 1S -0.07267 0.07472 0.00000 0.00000 0.19957 11 2S -0.01533 0.05292 0.00000 0.00000 0.23310 12 3 H 1S -0.07267 0.07471 0.00000 0.17283 -0.09978 13 2S -0.01533 0.05292 0.00000 0.20187 -0.11655 14 4 H 1S -0.07267 0.07471 0.00000 -0.17283 -0.09978 15 2S -0.01533 0.05292 0.00000 -0.20187 -0.11655 6 7 8 9 10 6 3S 0.38014 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.07061 10 2 H 1S 0.13372 0.00000 0.00000 0.09726 0.18140 11 2S 0.08702 0.00000 0.00000 0.11360 0.18782 12 3 H 1S 0.13372 0.00000 0.08423 -0.04863 -0.01955 13 2S 0.08702 0.00000 0.09839 -0.05680 -0.04690 14 4 H 1S 0.13372 0.00000 -0.08423 -0.04863 -0.01955 15 2S 0.08702 0.00000 -0.09839 -0.05680 -0.04690 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.04690 0.18140 13 2S -0.07012 0.18782 0.20405 14 4 H 1S -0.04690 -0.01955 -0.04690 0.18140 15 2S -0.07012 -0.04690 -0.07012 0.18782 0.20405 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14032 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.29728 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29729 6 3S -0.04920 0.15671 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 -0.00113 0.01645 0.00000 0.00000 0.07001 11 2S -0.00143 0.02464 0.00000 0.00000 0.08125 12 3 H 1S -0.00113 0.01645 0.00000 0.05250 0.01750 13 2S -0.00143 0.02464 0.00000 0.06094 0.02031 14 4 H 1S -0.00113 0.01645 0.00000 0.05250 0.01750 15 2S -0.00143 0.02464 0.00000 0.06094 0.02031 6 7 8 9 10 6 3S 0.38014 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.07062 9 3PZ 0.00000 0.00000 0.00000 0.07061 10 2 H 1S 0.04049 0.00000 0.00000 0.04096 0.18140 11 2S 0.05802 0.00000 0.00000 0.07182 0.12131 12 3 H 1S 0.04049 0.00000 0.03072 0.01024 -0.00003 13 2S 0.05803 0.00000 0.05387 0.01796 -0.00301 14 4 H 1S 0.04049 0.00000 0.03072 0.01024 -0.00003 15 2S 0.05803 0.00000 0.05387 0.01796 -0.00301 11 12 13 14 15 11 2S 0.20404 12 3 H 1S -0.00301 0.18140 13 2S -0.01730 0.12131 0.20405 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18140 15 2S -0.01730 -0.00301 -0.01730 0.12131 0.20405 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43742 3 2PX 0.00000 4 2PY 0.60403 5 2PZ 0.60404 6 3S 0.78319 7 3PX 0.00000 8 3PY 0.31967 9 3PZ 0.31966 10 2 H 1S 0.46341 11 2S 0.51904 12 3 H 1S 0.46340 13 2S 0.51906 14 4 H 1S 0.46340 15 2S 0.51906 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849377 0.401086 0.401084 0.401084 2 H 0.401086 0.628064 -0.023349 -0.023349 3 H 0.401084 -0.023349 0.628071 -0.023349 4 H 0.401084 -0.023349 -0.023349 0.628071 Mulliken atomic charges: 1 1 B -0.052632 2 H 0.017547 3 H 0.017543 4 H 0.017543 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 0.482484 2 H -0.160815 3 H -0.160835 4 H -0.160835 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): = 34.5296 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= -7.2604 YY= -9.3142 ZZ= -9.3141 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3692 YY= -0.6846 ZZ= -0.6846 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0781 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4125 YYYY= -23.5453 ZZZZ= -23.5449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3471 XXZZ= -5.3471 YYZZ= -7.8484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413455053088D+00 E-N=-7.496448885531D+01 KE= 2.612416631511D+01 Symmetry A1 KE= 2.468261493545D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.227101317570D-33 Symmetry B2 KE= 1.441551379666D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.730485 10.744925 2 (A1)--O -0.517646 0.875598 3 (A1)--O -0.356811 0.720785 4 (B2)--O -0.356806 0.720776 5 (B1)--V -0.074581 0.626767 6 (B2)--V 0.188592 0.628155 7 (A1)--V 0.188597 0.628139 8 (A1)--V 0.191921 0.968794 9 (A1)--V 0.402309 1.451767 10 (B2)--V 0.402313 1.451767 11 (B1)--V 0.463611 1.621994 12 (A1)--V 0.607805 1.415438 13 (A1)--V 1.093420 2.506452 14 (B2)--V 1.142586 2.500670 15 (A1)--V 1.142599 2.500707 Total kinetic energy from orbitals= 2.612416631511D+01 Exact polarizability: 8.081 0.000 14.988 0.000 0.000 14.988 Approx polarizability: 9.302 0.000 17.860 0.000 0.000 17.860 ******************************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) 1.99904 -6.64514 2 B 1 S Val( 2S) 0.96673 -0.09709 3 B 1 S Ryd( 3S) 0.00000 0.67699 4 B 1 px Ryd( 2p) 0.00000 -0.04544 5 B 1 px Val( 3p) 0.00000 0.43447 6 B 1 py Val( 2p) 0.85148 0.09559 7 B 1 py Ryd( 3p) 0.00000 0.37186 8 B 1 pz Val( 2p) 0.85148 0.09560 9 B 1 pz Ryd( 3p) 0.00000 0.37186 10 H 2 S Val( 1S) 1.11010 -0.05739 11 H 2 S Ryd( 2S) 0.00032 0.90030 12 H 3 S Val( 1S) 1.11010 -0.05740 13 H 3 S Ryd( 2S) 0.00032 0.90031 14 H 4 S Val( 1S) 1.11010 -0.05740 15 H 4 S Ryd( 2S) 0.00032 0.90031 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33128 1.99904 2.66969 0.00000 4.66872 H 2 -0.11043 0.00000 1.11010 0.00032 1.11043 H 3 -0.11043 0.00000 1.11010 0.00032 1.11043 H 4 -0.11043 0.00000 1.11010 0.00032 1.11043 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99457 0.00543 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99553 ( 99.926% of 6) ================== ============================ Total Lewis 7.99457 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00447 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00543 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99851) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 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 0.5773 0.0000 0.0000 0.0000 0.7071 0.0000 -0.4083 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 0.0000 0.0000 -0.7071 0.0000 -0.4083 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00149) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.0000 0.0000 0.8165 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 0.5773 0.0000 0.0000 0.0000 0.7071 0.0000 -0.4083 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 0.0000 0.0000 -0.7071 0.0000 -0.4083 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 -0.43698 2. BD ( 1) B 1 - H 3 1.99851 -0.43697 3. BD ( 1) B 1 - H 4 1.99851 -0.43697 4. CR ( 1) B 1 1.99904 -6.64515 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67699 6. RY*( 1) B 1 0.00000 -0.04544 7. RY*( 2) B 1 0.00000 0.43447 8. RY*( 3) B 1 0.00000 0.37186 9. RY*( 4) B 1 0.00000 0.37186 10. RY*( 1) H 2 0.00032 0.90031 11. RY*( 1) H 3 0.00032 0.90032 12. RY*( 1) H 4 0.00032 0.90032 13. BD*( 1) B 1 - H 2 0.00149 0.41095 14. BD*( 1) B 1 - H 3 0.00149 0.41092 15. BD*( 1) B 1 - H 4 0.00149 0.41092 ------------------------------- Total Lewis 7.99457 ( 99.9321%) Valence non-Lewis 0.00447 ( 0.0558%) 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 --- -0.0005 0.0006 0.0007 12.5159 22.3755 24.6446 Low frequencies --- 1145.7436 1204.6364 1204.7773 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 -- 1145.7436 1204.6364 1204.7773 Red. masses -- 1.2531 1.1085 1.1084 Frc consts -- 0.9692 0.9477 0.9479 IR Inten -- 92.7114 12.3842 12.3733 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 B2 A1 Frequencies -- 2592.8547 2731.3179 2731.4304 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9920 4.9493 4.9495 IR Inten -- 0.0000 103.8462 103.8196 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 2 1 0.00 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 3 1 0.00 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 4 1 0.00 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 ------------------- - 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 -- 7.70072 7.70079 15.40151 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) 11.24749 11.24739 5.62372 Rotational constants (GHZ): 234.35994 234.35791 117.17946 Zero-point vibrational energy 69447.8 (Joules/Mol) 16.59841 (Kcal/Mol) Vibrational temperatures: 1648.47 1733.20 1733.40 3730.53 3929.75 (Kelvin) 3929.91 Zero-point correction= 0.026451 (Hartree/Particle) Thermal correction to Energy= 0.029338 Thermal correction to Enthalpy= 0.030282 Thermal correction to Gibbs Free Energy= 0.007857 Sum of electronic and zero-point Energies= -26.435813 Sum of electronic and thermal Energies= -26.432927 Sum of electronic and thermal Enthalpies= -26.431983 Sum of electronic and thermal Free Energies= -26.454407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.410 6.611 47.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 13.199 Vibrational 16.632 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.243177D-03 -3.614077 -8.321719 Total V=0 0.356970D+09 8.552631 19.693162 Vib (Bot) 0.688052D-12 -12.162379 -28.004913 Vib (V=0) 0.101002D+01 0.004329 0.009968 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.171053D+03 2.233132 5.141975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000011527 2 1 0.000000000 0.000000000 0.000005026 3 1 0.000000000 -0.000004888 0.000003251 4 1 0.000000000 0.000004888 0.000003251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011527 RMS 0.000004350 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 0.11784 Y1 0.00000 0.41956 Z1 0.00000 0.00000 0.41946 X2 -0.03929 0.00000 0.00000 0.01312 Y2 0.00000 -0.03861 0.00000 0.00000 0.03302 Z2 0.00000 0.00000 -0.24110 0.00000 0.00000 X3 -0.03927 0.00000 0.00000 0.01309 0.00000 Y3 0.00000 -0.19048 0.08765 0.00000 0.00280 Z3 0.00000 0.08765 -0.08918 0.00000 0.01744 X4 -0.03927 0.00000 0.00000 0.01309 0.00000 Y4 0.00000 -0.19048 -0.08765 0.00000 0.00280 Z4 0.00000 -0.08765 -0.08918 0.00000 -0.01744 Z2 X3 Y3 Z3 X4 Z2 0.25348 X3 0.00000 0.01310 Y3 -0.00187 0.00000 0.19837 Z3 -0.00619 0.00000 -0.09543 0.08809 X4 0.00000 0.01309 0.00000 0.00000 0.01310 Y4 0.00187 0.00000 -0.01069 -0.00965 0.00000 Z4 -0.00619 0.00000 0.00965 0.00729 0.00000 Y4 Z4 Y4 0.19837 Z4 0.09543 0.08809 ITU= 0 Eigenvalues --- 0.07481 0.07481 0.13461 0.25641 0.56604 Eigenvalues --- 0.56610 Angle between quadratic step and forces= 25.48 degrees. ClnCor: largest displacement from symmetrization is 3.01D-15 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000004 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 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.25696 0.00001 0.00000 0.00001 0.00000 2.25697 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 1.95461 0.00000 0.00000 -0.00001 -0.00001 1.95460 Z3 -1.12851 0.00000 0.00000 0.00001 0.00001 -1.12850 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.95461 0.00000 0.00000 0.00001 0.00001 -1.95460 Z4 -1.12851 0.00000 0.00000 0.00001 0.00001 -1.12850 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000017 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.942819D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP15|Freq|RB3LYP|3-21G|B1H3|SH1308|01-Nov-2010|0||# fre q b3lyp/3-21g pop=(nbo,full) geom=connectivity||BH3 Frequency||0,1|B,0 .,0.,0.000005|H,0.,0.,1.194333|H,0.,1.034335,-0.59718|H,0.,-1.034335,- 0.59718||Version=IA32W-G09RevB.01|State=1-A1|HF=-26.4622645|RMSD=9.736 e-010|RMSF=4.350e-006|ZeroPoint=0.0264513|Thermal=0.0293376|Dipole=0., 0.,0.0000166|DipoleDeriv=0.4749547,0.,0.,0.,0.4862706,0.,0.,0.,0.48622 77,-0.1582776,0.,0.,0.,-0.0810814,0.,0.,0.,-0.2430862,-0.1583385,0.,0. ,0.,-0.2025946,0.0701377,0.,0.0701337,-0.1215708,-0.1583385,0.,0.,0.,- 0.2025946,-0.0701377,0.,-0.0701337,-0.1215708|Polar=8.0814021,0.,14.98 79968,0.,0.,14.9883192|PG=C02V [C2(B1H1),SGV(H2)]|NImag=0||0.11783895, 0.,0.41956237,0.,0.,0.41945843,-0.03928960,0.,0.,0.01311529,0.,-0.0386 1147,0.,0.,0.03301801,0.,0.,-0.24109635,0.,0.,0.25348054,-0.03927468,0 .,0.,0.01308715,0.,0.,0.01309675,0.,-0.19047545,0.08764914,0.,0.002796 73,-0.00186971,0.,0.19836527,0.,0.08764530,-0.08918104,0.,0.01743580,- 0.00619209,0.,-0.09543026,0.08808608,-0.03927468,0.,0.,0.01308715,0.,0 .,0.01309078,0.,0.,0.01309675,0.,-0.19047545,-0.08764914,0.,0.00279673 ,0.00186971,0.,-0.01068654,-0.00965083,0.,0.19836527,0.,-0.08764530,-0 .08918104,0.,-0.01743580,-0.00619209,0.,0.00965083,0.00728705,0.,0.095 43026,0.08808608||0.,0.,0.00001153,0.,0.,-0.00000503,0.,0.00000489,-0. 00000325,0.,-0.00000489,-0.00000325|||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 16:52:21 2010.