Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yf1716\Year two MO lab\YF1_BH3_FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 Frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.1929 0. H 1.03309 -0.59645 0. H -1.03309 -0.59645 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 1.192904 0.000000 3 1 0 1.033085 -0.596452 0.000000 4 1 0 -1.033085 -0.596452 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192904 0.000000 3 H 1.192904 2.066170 0.000000 4 H 1.192904 2.066170 2.066170 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192904 0.000000 3 1 0 -1.033085 -0.596452 0.000000 4 1 0 1.033085 -0.596452 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9253076 234.9253076 117.4626538 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4224077883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.20D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153231844 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.60D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.74D-05 4.85D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.91D-07 5.55D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.73D-10 8.04D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.78D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77158 -0.51245 -0.35074 -0.35074 Alpha virt. eigenvalues -- -0.06608 0.16814 0.17915 0.17915 0.38122 Alpha virt. eigenvalues -- 0.38122 0.44409 0.47399 0.90303 0.90303 Alpha virt. eigenvalues -- 0.91262 1.17086 1.17086 1.57556 1.62002 Alpha virt. eigenvalues -- 1.62002 2.00619 2.21162 2.39176 2.39176 Alpha virt. eigenvalues -- 2.55115 2.55115 3.00057 3.24357 3.24357 Alpha virt. eigenvalues -- 3.46317 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77158 -0.51245 -0.35074 -0.35074 -0.06608 1 1 B 1S 0.99266 -0.19931 0.00000 0.00000 0.00000 2 2S 0.05460 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40974 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40974 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48414 6 3S -0.01700 0.27999 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12745 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61544 10 4XX -0.00974 0.00899 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00899 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16252 0.00000 0.28051 0.00000 17 2S 0.00307 0.11352 0.00000 0.29223 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 21 3 H 1S -0.00070 0.16252 -0.24293 -0.14026 0.00000 22 2S 0.00307 0.11352 -0.25308 -0.14612 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00510 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 26 4 H 1S -0.00070 0.16252 0.24293 -0.14026 0.00000 27 2S 0.00307 0.11352 0.25308 -0.14612 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00510 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16814 0.17915 0.17915 0.38122 0.38122 1 1 B 1S -0.16537 0.00000 0.00000 0.00000 0.00000 2 2S 0.24497 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31888 0.00000 -0.98444 0.00000 4 2PY 0.00000 0.00000 -0.31888 0.00000 -0.98444 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56772 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84540 0.00000 1.34185 0.00000 8 3PY 0.00000 0.00000 -1.84540 0.00000 1.34185 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00871 0.00000 -0.02905 0.00000 0.03343 11 4YY 0.00871 0.00000 0.02905 0.00000 -0.03343 12 4ZZ 0.02880 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03355 0.00000 0.03860 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07827 0.00000 0.11080 0.00000 -0.22058 17 2S -1.26234 0.00000 1.91692 0.00000 -0.10194 18 3PX 0.00000 0.02362 0.00000 0.00421 0.00000 19 3PY -0.00567 0.00000 0.00366 0.00000 0.03952 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07827 0.09595 -0.05540 0.19102 0.11029 22 2S -1.26234 1.66010 -0.95846 0.08828 0.05097 23 3PX 0.00491 0.00316 0.01181 0.03069 0.01529 24 3PY 0.00283 -0.01181 -0.01680 0.01529 0.01304 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07827 -0.09595 -0.05540 -0.19102 0.11029 27 2S -1.26234 -1.66010 -0.95846 -0.08828 0.05097 28 3PX -0.00491 0.00316 -0.01181 0.03069 -0.01529 29 3PY 0.00283 0.01181 -0.01680 -0.01529 0.01304 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44409 0.47399 0.90303 0.90303 0.91262 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05069 2 2S 0.00000 -1.49888 0.00000 0.00000 -1.40805 3 2PX 0.00000 0.00000 0.00000 -0.59246 0.00000 4 2PY 0.00000 0.00000 0.59246 0.00000 0.00000 5 2PZ 1.17925 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74618 0.00000 0.00000 3.37984 7 3PX 0.00000 0.00000 0.00000 1.45909 0.00000 8 3PY 0.00000 0.00000 -1.45909 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14033 0.37052 0.00000 0.15880 11 4YY 0.00000 -0.14033 -0.37052 0.00000 0.15880 12 4ZZ 0.00000 0.04428 0.00000 0.00000 -0.26053 13 4XY 0.00000 0.00000 0.00000 -0.42784 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28190 -0.84400 0.00000 0.61231 17 2S 0.00000 -0.36528 1.87623 0.00000 -1.40556 18 3PX 0.00000 0.00000 0.00000 -0.04943 0.00000 19 3PY 0.00000 -0.00427 -0.07673 0.00000 0.05311 20 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28190 0.42200 -0.73092 0.61231 22 2S 0.00000 -0.36528 -0.93811 1.62486 -1.40556 23 3PX 0.00000 0.00370 -0.05463 0.04519 -0.04599 24 3PY 0.00000 0.00214 0.01789 0.05463 -0.02655 25 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28190 0.42200 0.73092 0.61231 27 2S 0.00000 -0.36528 -0.93811 -1.62486 -1.40556 28 3PX 0.00000 -0.00370 0.05463 0.04519 0.04599 29 3PY 0.00000 0.00214 0.01789 -0.05463 -0.02655 30 3PZ 0.01324 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57556 1.62002 1.62002 1 1 B 1S 0.00000 0.00000 0.06769 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01150 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18587 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18587 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57352 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40486 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40486 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42591 0.00000 0.69927 11 4YY 0.00000 0.00000 -0.42591 0.00000 -0.69927 12 4ZZ 0.00000 0.00000 1.08879 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80745 0.00000 14 4XZ 0.86916 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86916 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41319 0.00000 0.74487 17 2S 0.00000 0.00000 0.00191 0.00000 -0.11343 18 3PX 0.00000 0.00000 0.00000 0.28412 0.00000 19 3PY 0.00000 0.00000 0.07640 0.00000 0.15172 20 3PZ 0.00000 0.22784 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41319 -0.64508 -0.37244 22 2S 0.00000 0.00000 0.00191 0.09823 0.05671 23 3PX 0.00000 0.00000 -0.06617 0.18482 -0.05733 24 3PY 0.00000 0.00000 -0.03820 -0.05733 0.25102 25 3PZ -0.19732 -0.11392 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41319 0.64508 -0.37244 27 2S 0.00000 0.00000 0.00191 -0.09823 0.05671 28 3PX 0.00000 0.00000 0.06617 0.18482 0.05733 29 3PY 0.00000 0.00000 -0.03820 0.05733 0.25102 30 3PZ 0.19732 -0.11392 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21162 2.39176 2.39176 2.55115 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29725 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17208 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47817 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20039 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39742 14 4XZ 0.00000 0.00000 0.61526 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61526 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80710 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60447 0.00000 0.83919 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12515 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51297 23 3PX -0.28898 0.00000 0.00000 0.00000 -0.05483 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49763 25 3PZ 0.00000 0.60447 0.72676 -0.41960 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12515 27 2S 0.00000 0.00000 0.00000 0.00000 0.51297 28 3PX -0.28898 0.00000 0.00000 0.00000 -0.05483 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49763 30 3PZ 0.00000 0.60447 -0.72676 -0.41960 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55115 3.00057 3.24357 3.24357 3.46317 1 1 B 1S 0.00000 -0.13657 0.00000 0.00000 -0.45555 2 2S 0.00000 1.19514 0.00000 0.00000 4.04043 3 2PX 0.00000 0.00000 -0.97410 0.00000 0.00000 4 2PY -0.29725 0.00000 0.00000 0.97410 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84784 0.00000 0.00000 0.72471 7 3PX 0.00000 0.00000 -0.18194 0.00000 0.00000 8 3PY -0.47817 0.00000 0.00000 0.18194 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34418 0.13589 0.00000 -0.94063 -2.35325 11 4YY 0.34418 0.13589 0.00000 0.94063 -2.35325 12 4ZZ 0.00000 -0.79761 0.00000 0.00000 -1.89099 13 4XY 0.00000 0.00000 1.08614 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.14452 -0.24645 0.00000 -0.66188 0.31049 17 2S 0.59233 -0.45687 0.00000 -0.39161 -0.16793 18 3PX 0.00000 0.00000 -0.30325 0.00000 0.00000 19 3PY -0.34213 0.73961 0.00000 1.07766 -0.30266 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07226 -0.24645 -0.57320 0.33094 0.31049 22 2S -0.29616 -0.45687 -0.33914 0.19580 -0.16793 23 3PX -0.49763 -0.64052 -0.88406 0.33533 0.26211 24 3PY 0.51979 -0.36981 -0.33533 0.49685 0.15133 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07226 -0.24645 0.57320 0.33094 0.31049 27 2S -0.29616 -0.45687 0.33914 0.19580 -0.16793 28 3PX 0.49763 0.64052 -0.88406 -0.33533 -0.26211 29 3PY 0.51979 -0.36981 0.33533 0.49685 0.15133 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33577 4 2PY 0.00000 0.00000 0.00000 0.33577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14537 0.18435 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00492 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00492 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06617 0.10801 0.00000 0.22987 0.00000 17 2S -0.03916 0.07583 0.00000 0.23947 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06617 0.10801 -0.19907 -0.11494 0.00000 22 2S -0.03916 0.07583 -0.20739 -0.11974 0.00000 23 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 24 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06617 0.10801 0.19907 -0.11494 0.00000 27 2S -0.03916 0.07583 0.20739 -0.11974 0.00000 28 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 29 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15737 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00537 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00537 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09103 0.00000 0.07150 0.00000 -0.00972 17 2S 0.06347 0.00000 0.07449 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09103 -0.06192 -0.03575 0.00000 0.00926 22 2S 0.06347 -0.06451 -0.03725 0.00000 0.00857 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09103 0.06192 -0.03575 0.00000 0.00926 27 2S 0.06347 0.06451 -0.03725 0.00000 0.00857 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01318 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21020 17 2S 0.20084 0.19659 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02586 -0.04508 -0.00285 -0.00094 0.00000 22 2S -0.04508 -0.05960 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02586 -0.04508 0.00285 -0.00094 0.00000 27 2S -0.04508 -0.05960 0.00297 0.00015 0.00000 28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 29 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21020 22 2S 0.20084 0.19659 23 3PX 0.00698 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02586 -0.04508 0.00224 -0.00199 0.00000 27 2S -0.04508 -0.05960 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21020 27 2S 0.20084 0.19659 28 3PX -0.00698 -0.00629 0.00028 29 3PY 0.00403 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33577 4 2PY 0.00000 0.00000 0.00000 0.33577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02889 0.15629 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00356 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00356 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03030 0.00000 0.09255 0.00000 17 2S -0.00421 0.03985 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03030 0.06941 0.02314 0.00000 22 2S -0.00421 0.03985 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03030 0.06941 0.02314 0.00000 27 2S -0.00421 0.03985 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15737 7 3PX 0.00000 0.03249 8 3PY 0.00000 0.00000 0.03249 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04377 0.00000 0.04617 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04377 0.03463 0.01154 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04377 0.03463 0.01154 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00741 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21020 17 2S 0.13221 0.19659 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -0.01743 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21020 22 2S 0.13221 0.19659 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01743 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21020 27 2S 0.13221 0.19659 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59334 3 2PX 0.67424 4 2PY 0.67424 5 2PZ 0.00000 6 3S 0.51295 7 3PX 0.21665 8 3PY 0.21665 9 3PZ 0.00000 10 4XX 0.01593 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52474 17 2S 0.50064 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52474 22 2S 0.50064 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52474 27 2S 0.50064 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673212 0.410715 0.410715 0.410715 2 H 0.410715 0.671639 -0.025403 -0.025403 3 H 0.410715 -0.025403 0.671639 -0.025403 4 H 0.410715 -0.025403 -0.025403 0.671639 Mulliken charges: 1 1 B 0.094644 2 H -0.031548 3 H -0.031548 4 H -0.031548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513869 2 H -0.171282 3 H -0.171288 4 H -0.171288 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0190 YY= -9.0190 ZZ= -6.9795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1140 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1140 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5527 YYYY= -22.5527 ZZZZ= -6.6259 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5176 XXZZ= -5.0946 YYZZ= -5.0946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.422407788334D+00 E-N=-7.541614421847D+01 KE= 2.631617572528D+01 Symmetry A1 KE= 2.486025269925D+01 Symmetry A2 KE= 5.903061803452D-34 Symmetry B1 KE= 1.455923026035D+00 Symmetry B2 KE= 3.770505593477D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771583 10.797607 2 (A1')--O -0.512447 0.904558 3 (E')--O -0.350735 0.727962 4 (E')--O -0.350735 0.727962 5 (A2")--V -0.066076 0.640396 6 (A1')--V 0.168137 0.935409 7 (E')--V 0.179152 0.644916 8 (E')--V 0.179152 0.644916 9 (E')--V 0.381223 1.276489 10 (E')--V 0.381223 1.276489 11 (A2")--V 0.444091 1.575605 12 (A1')--V 0.473992 1.100377 13 (E')--V 0.903033 2.068174 14 (E')--V 0.903033 2.068174 15 (A1')--V 0.912616 2.205540 16 (E")--V 1.170858 1.998349 17 (E")--V 1.170858 1.998349 18 (A1')--V 1.575563 2.550603 19 (E')--V 1.620016 2.661752 20 (E')--V 1.620016 2.661752 21 (A2')--V 2.006191 2.767694 22 (A2")--V 2.211620 2.991893 23 (E")--V 2.391765 3.186104 24 (E")--V 2.391765 3.186104 25 (E')--V 2.551148 3.392864 26 (E')--V 2.551148 3.392864 27 (A1')--V 3.000568 4.299232 28 (E')--V 3.243568 4.543682 29 (E')--V 3.243568 4.543682 30 (A1')--V 3.463168 7.476013 Total kinetic energy from orbitals= 2.631617572528D+01 Exact polarizability: 15.883 0.000 15.884 0.000 0.000 8.188 Approx polarizability: 18.749 0.000 18.749 0.000 0.000 10.597 ******************************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 and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68920 2 B 1 S Val( 2S) 0.98328 -0.10441 3 B 1 S Ryd( 3S) 0.00000 0.54792 4 B 1 S Ryd( 4S) 0.00000 3.40547 5 B 1 px Val( 2p) 0.85862 0.10662 6 B 1 px Ryd( 3p) 0.00000 0.37508 7 B 1 py Val( 2p) 0.85862 0.10662 8 B 1 py Ryd( 3p) 0.00000 0.37508 9 B 1 pz Val( 2p) 0.00000 -0.03576 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01206 12 B 1 dxz Ryd( 3d) 0.00000 1.39228 13 B 1 dyz Ryd( 3d) 0.00000 1.39228 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01206 15 B 1 dz2 Ryd( 3d) 0.00060 1.67319 16 H 2 S Val( 1S) 1.09847 -0.04003 17 H 2 S Ryd( 2S) 0.00012 0.73987 18 H 2 px Ryd( 2p) 0.00001 2.25942 19 H 2 py Ryd( 2p) 0.00045 2.89091 20 H 2 pz Ryd( 2p) 0.00000 2.18340 21 H 3 S Val( 1S) 1.09847 -0.04003 22 H 3 S Ryd( 2S) 0.00012 0.73987 23 H 3 px Ryd( 2p) 0.00034 2.73303 24 H 3 py Ryd( 2p) 0.00012 2.41729 25 H 3 pz Ryd( 2p) 0.00000 2.18340 26 H 4 S Val( 1S) 1.09847 -0.04003 27 H 4 S Ryd( 2S) 0.00012 0.73987 28 H 4 px Ryd( 2p) 0.00034 2.73303 29 H 4 py Ryd( 2p) 0.00012 2.41729 30 H 4 pz Ryd( 2p) 0.00000 2.18340 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 0.29718 1.99964 2.70052 0.00266 4.70282 H 2 -0.09906 0.00000 1.09847 0.00059 1.09906 H 3 -0.09906 0.00000 1.09847 0.00059 1.09906 H 4 -0.09906 0.00000 1.09847 0.00059 1.09906 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) 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 7.99440 0.00560 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99476 ( 99.913% of 6) ================== ============================ Total Lewis 7.99440 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00518 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00560 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99825) BD ( 1) B 1 - H 2 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99825) BD ( 1) B 1 - H 3 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99825) BD ( 1) B 1 - H 4 ( 45.04%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 4. (1.99964) 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 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(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. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0693 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0600 0.0347 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0600 0.0347 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00173) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0142 ( 45.04%) -0.6712* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00173) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6712* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 30. (0.00173) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6712* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 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 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99825 -0.43078 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99825 -0.43078 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99825 -0.43078 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68922 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54792 6. RY*( 1) B 1 0.00000 3.40547 7. RY*( 2) B 1 0.00000 0.37508 8. RY*( 3) B 1 0.00000 0.37508 9. RY*( 4) B 1 0.00000 -0.03576 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00174 12. RY*( 7) B 1 0.00000 1.39228 13. RY*( 8) B 1 0.00000 1.39228 14. RY*( 9) B 1 0.00000 2.00174 15. RY*( 10) B 1 0.00001 1.66921 16. RY*( 1) H 2 0.00013 0.75944 17. RY*( 2) H 2 0.00001 2.25942 18. RY*( 3) H 2 0.00000 2.86892 19. RY*( 4) H 2 0.00000 2.18340 20. RY*( 1) H 3 0.00013 0.75944 21. RY*( 2) H 3 0.00000 2.71707 22. RY*( 3) H 3 0.00001 2.41127 23. RY*( 4) H 3 0.00000 2.18340 24. RY*( 1) H 4 0.00013 0.75944 25. RY*( 2) H 4 0.00000 2.71707 26. RY*( 3) H 4 0.00001 2.41127 27. RY*( 4) H 4 0.00000 2.18340 28. BD*( 1) B 1 - H 2 0.00173 0.43767 29. BD*( 1) B 1 - H 3 0.00173 0.43767 30. BD*( 1) B 1 - H 4 0.00173 0.43767 ------------------------------- Total Lewis 7.99440 ( 99.9300%) Valence non-Lewis 0.00518 ( 0.0648%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- 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 --- -0.1906 -0.0869 -0.0055 57.3412 58.2234 58.2237 Low frequencies --- 1164.0353 1213.8820 1213.8847 Diagonal vibrational polarizability: 0.7205227 0.7204224 1.8359880 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1164.0353 1213.8820 1213.8847 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 1.0004 0.9612 0.9612 IR Inten -- 92.4419 14.1036 14.1073 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2578.6453 2711.4648 2711.4659 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9484 4.8833 4.8833 IR Inten -- 0.0000 126.4566 126.4470 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.68219 7.68219 15.36438 X 0.97685 0.21394 0.00000 Y -0.21394 0.97685 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27462 11.27462 5.63731 Rotational constants (GHZ): 234.92531 234.92531 117.46265 Zero-point vibrational energy 69343.8 (Joules/Mol) 16.57357 (Kcal/Mol) Vibrational temperatures: 1674.79 1746.50 1746.51 3710.09 3901.19 (Kelvin) 3901.19 Zero-point correction= 0.026412 (Hartree/Particle) Thermal correction to Energy= 0.029295 Thermal correction to Enthalpy= 0.030240 Thermal correction to Gibbs Free Energy= 0.008859 Sum of electronic and zero-point Energies= -26.588912 Sum of electronic and thermal Energies= -26.586028 Sum of electronic and thermal Enthalpies= -26.585084 Sum of electronic and thermal Free Energies= -26.606464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.383 6.586 44.999 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.009 Vibrational 16.606 0.624 0.126 Q Log10(Q) Ln(Q) Total Bot 0.841754D-04 -4.074815 -9.382607 Total V=0 0.118489D+09 8.073679 18.590333 Vib (Bot) 0.717095D-12 -12.144423 -27.963568 Vib (V=0) 0.100942D+01 0.004070 0.009373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568117D+02 1.754438 4.039742 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000274033 0.000000000 3 1 -0.000237319 0.000137016 0.000000000 4 1 0.000237319 0.000137016 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274033 RMS 0.000137016 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 0.41810 Y1 0.00000 0.41810 Z1 0.00000 0.00000 0.12163 X2 -0.04042 0.00000 0.00000 0.03352 Y2 0.00000 -0.23832 0.00000 0.00000 0.24994 Z2 0.00000 0.00000 -0.04054 0.00000 0.00000 X3 -0.18884 0.08569 0.00000 0.00345 -0.00124 Y3 0.08569 -0.08989 0.00000 0.01729 -0.00581 Z3 0.00000 0.00000 -0.04054 0.00000 0.00000 X4 -0.18884 -0.08569 0.00000 0.00345 0.00124 Y4 -0.08569 -0.08989 0.00000 -0.01729 -0.00581 Z4 0.00000 0.00000 -0.04054 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01360 X3 0.00000 0.19584 Y3 0.00000 -0.09372 0.08763 Z3 0.01347 0.00000 0.00000 0.01360 X4 0.00000 -0.01045 -0.00927 0.00000 0.19584 Y4 0.00000 0.00927 0.00808 0.00000 0.09372 Z4 0.01347 0.00000 0.00000 0.01347 0.00000 Y4 Z4 Y4 0.08763 Z4 0.00000 0.01360 ITU= 0 Eigenvalues --- 0.07552 0.07552 0.13894 0.25361 0.56106 Eigenvalues --- 0.56106 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.60D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25426 -0.00027 0.00000 -0.00108 -0.00108 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95225 -0.00024 0.00000 -0.00094 -0.00094 1.95131 Y3 -1.12713 0.00014 0.00000 0.00054 0.00054 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95225 0.00024 0.00000 0.00094 0.00094 -1.95131 Y4 -1.12713 0.00014 0.00000 0.00054 0.00054 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-4.441573D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d,p)|B1H3|YF1716|01-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||B H3 Frequency and MOs||0,1|B,0.,0.,0.|H,-0.0000000841,1.192904,0.|H,1.0 330852103,-0.5964519271,0.|H,-1.0330851262,-0.5964520729,0.||Version=E M64W-G09RevD.01|State=1-A1'|HF=-26.6153232|RMSD=1.298e-009|RMSF=1.370e -004|ZeroPoint=0.0264117|Thermal=0.0292954|Dipole=0.,0.,0.|DipoleDeriv =0.5336909,0.,0.,0.,0.5336389,0.,0.,0.,0.4742768,-0.0878643,0.,0.,0.,- 0.2678992,0.,0.,0.,-0.1580814,-0.2229019,0.0779488,0.,0.077941,-0.1328 714,0.,0.,0.,-0.1580896,-0.2229019,-0.0779488,0.,-0.077941,-0.1328715, 0.,0.,0.,-0.1580896|Polar=15.8834841,0.,15.883577,0.,0.,8.1875997|PG=D 03H [O(B1),3C2(H1)]|NImag=0||0.41809752,0.,0.41809738,0.,0.,0.12162553 ,-0.04041958,0.00000001,0.,0.03351890,0.00000001,-0.23831528,0.,-0.000 00002,0.24994473,0.,0.,-0.04054441,0.,0.,0.01360100,-0.18884017,0.0856 9169,0.,0.00344967,-0.00124282,0.,0.19583829,0.08569136,-0.08989227,0. ,0.01728808,-0.00581406,0.,-0.09371513,0.08762535,0.,0.,-0.04054249,0. ,0.,0.01347171,0.,0.,0.01360100,-0.18884015,-0.08569171,0.,0.00344968, 0.00124282,0.,-0.01044592,-0.00926545,0.,0.19583826,-0.08569137,-0.089 89229,0.,-0.01728807,-0.00581406,0.,0.00926545,0.00808154,0.,0.0937151 4,0.08762537,0.,0.,-0.04054249,0.,0.,0.01347171,0.,0.,0.01347171,0.,0. ,0.01360100||0.,0.,0.,0.,0.00027403,0.,0.00023732,-0.00013702,0.,-0.00 023732,-0.00013702,0.|||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 15:44:33 2018.