Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7328. 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=H:\yr2 labs\Summer term computational\MJB_BH3_OPT_631g.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. 1.1926 0. H 1.03282 -0.5963 0. H -1.03282 -0.5963 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 1.192599 0.000000 3 1 0 1.032821 -0.596300 0.000000 4 1 0 -1.032821 -0.596300 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192599 0.000000 3 H 1.192599 2.065642 0.000000 4 H 1.192599 2.065642 2.065642 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 1.192599 0.000000 3 1 0 1.032821 -0.596300 0.000000 4 1 0 -1.032821 -0.596300 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0454351 235.0454351 117.5227176 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 7.4243052462 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) = -26.6153235317 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 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= 8.59D+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= 9.77D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.87D-07 5.53D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.72D-10 8.02D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.74D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.00D-17 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.31 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 -- -6.77149 -0.51249 -0.35077 -0.35077 Alpha virt. eigenvalues -- -0.06606 0.16827 0.17922 0.17922 0.38118 Alpha virt. eigenvalues -- 0.38118 0.44411 0.47391 0.90317 0.90317 Alpha virt. eigenvalues -- 0.91282 1.17086 1.17086 1.57581 1.62033 Alpha virt. eigenvalues -- 1.62033 2.00619 2.21178 2.39207 2.39207 Alpha virt. eigenvalues -- 2.55167 2.55167 3.00123 3.24426 3.24426 Alpha virt. eigenvalues -- 3.46291 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77149 -0.51249 -0.35077 -0.35077 -0.06606 1 1 B 1S 0.99266 -0.19933 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40979 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40979 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27989 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12742 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12742 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 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 0.16255 0.00000 0.28053 0.00000 17 2S 0.00307 0.11351 0.00000 0.29218 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 0.01424 21 3 H 1S -0.00070 0.16255 0.24294 -0.14026 0.00000 22 2S 0.00307 0.11351 0.25303 -0.14609 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 0.01424 26 4 H 1S -0.00070 0.16255 -0.24294 -0.14026 0.00000 27 2S 0.00307 0.11351 -0.25303 -0.14609 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 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16827 0.17922 0.17922 0.38118 0.38118 1 1 B 1S -0.16534 0.00000 0.00000 0.00000 0.00000 2 2S 0.24496 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31864 0.00000 0.00000 -0.98433 4 2PY 0.00000 0.00000 -0.31864 -0.98433 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56966 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84636 0.00000 0.00000 1.34120 8 3PY 0.00000 0.00000 -1.84636 1.34120 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00873 0.00000 -0.02906 0.03339 0.00000 11 4YY 0.00873 0.00000 0.02906 -0.03339 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03356 0.00000 0.00000 0.03855 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 -0.07818 0.00000 0.11078 -0.22062 0.00000 17 2S -1.26313 0.00000 1.91789 -0.10121 0.00000 18 3PX 0.00000 0.02362 0.00000 0.00000 0.00418 19 3PY -0.00566 0.00000 0.00365 0.03949 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07818 -0.09594 -0.05539 0.11031 -0.19107 22 2S -1.26313 -1.66094 -0.95894 0.05060 -0.08765 23 3PX -0.00490 0.00317 -0.01181 -0.01529 0.03067 24 3PY 0.00283 0.01181 -0.01680 0.01301 -0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07818 0.09594 -0.05539 0.11031 0.19107 27 2S -1.26313 1.66094 -0.95894 0.05060 0.08765 28 3PX 0.00490 0.00317 0.01181 0.01529 0.03067 29 3PY 0.00283 -0.01181 -0.01680 0.01301 0.01529 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 -- 0.44411 0.47391 0.90317 0.90317 0.91282 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05071 2 2S 0.00000 -1.49877 0.00000 0.00000 -1.40811 3 2PX 0.00000 0.00000 0.00000 0.59252 0.00000 4 2PY 0.00000 0.00000 0.59252 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74688 0.00000 0.00000 3.38105 7 3PX 0.00000 0.00000 0.00000 -1.45964 0.00000 8 3PY 0.00000 0.00000 -1.45964 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14032 0.37072 0.00000 0.15891 11 4YY 0.00000 -0.14032 -0.37072 0.00000 0.15891 12 4ZZ 0.00000 0.04426 0.00000 0.00000 -0.26075 13 4XY 0.00000 0.00000 0.00000 0.42807 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 -0.28183 -0.84379 0.00000 0.61227 17 2S 0.00000 -0.36558 1.87673 0.00000 -1.40592 18 3PX 0.00000 0.00000 0.00000 0.04947 0.00000 19 3PY 0.00000 -0.00432 -0.07688 0.00000 0.05319 20 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28183 0.42189 -0.73074 0.61227 22 2S 0.00000 -0.36558 -0.93836 1.62529 -1.40592 23 3PX 0.00000 -0.00374 0.05471 -0.04529 0.04606 24 3PY 0.00000 0.00216 0.01788 0.05471 -0.02659 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28183 0.42189 0.73074 0.61227 27 2S 0.00000 -0.36558 -0.93836 -1.62529 -1.40592 28 3PX 0.00000 0.00374 -0.05471 -0.04529 -0.04606 29 3PY 0.00000 0.00216 0.01788 -0.05471 -0.02659 30 3PZ 0.01326 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 1.57581 1.62033 1.62033 1 1 B 1S 0.00000 0.00000 0.06773 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01204 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18641 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18641 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57343 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40463 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40463 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42594 0.00000 0.69919 11 4YY 0.00000 0.00000 -0.42594 0.00000 -0.69919 12 4ZZ 0.00000 0.00000 1.08890 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80735 0.00000 14 4XZ 0.86911 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86911 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41344 0.00000 0.74519 17 2S 0.00000 0.00000 0.00189 0.00000 -0.11362 18 3PX 0.00000 0.00000 0.00000 0.28421 0.00000 19 3PY 0.00000 0.00000 0.07638 0.00000 0.15176 20 3PZ 0.00000 0.22782 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41344 0.64535 -0.37259 22 2S 0.00000 0.00000 0.00189 -0.09839 0.05681 23 3PX 0.00000 0.00000 0.06615 0.18487 0.05735 24 3PY 0.00000 0.00000 -0.03819 0.05735 0.25110 25 3PZ 0.19730 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41344 -0.64535 -0.37259 27 2S 0.00000 0.00000 0.00189 0.09839 0.05681 28 3PX 0.00000 0.00000 -0.06615 0.18487 -0.05735 29 3PY 0.00000 0.00000 -0.03819 -0.05735 0.25110 30 3PZ -0.19730 -0.11391 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21178 2.39207 2.39207 2.55167 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 -0.29762 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17238 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 -0.47804 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20029 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 -0.39773 14 4XZ 0.00000 0.00000 -0.61552 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61552 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 0.80713 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60450 0.00000 0.83929 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12517 22 2S 0.00000 0.00000 0.00000 0.00000 0.51309 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05492 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49771 25 3PZ 0.00000 0.60450 0.72685 -0.41965 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12517 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51309 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05492 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49771 30 3PZ 0.00000 0.60450 -0.72685 -0.41965 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55167 3.00123 3.24426 3.24426 3.46291 1 1 B 1S 0.00000 -0.13621 0.00000 0.00000 -0.45566 2 2S 0.00000 1.19386 0.00000 0.00000 4.04063 3 2PX 0.00000 0.00000 -0.97510 0.00000 0.00000 4 2PY -0.29762 0.00000 0.00000 0.97510 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84704 0.00000 0.00000 0.72576 7 3PX 0.00000 0.00000 -0.18165 0.00000 0.00000 8 3PY -0.47804 0.00000 0.00000 0.18165 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34444 0.13746 0.00000 -0.94117 -2.35327 11 4YY 0.34444 0.13746 0.00000 0.94117 -2.35327 12 4ZZ 0.00000 -0.79656 0.00000 0.00000 -1.89133 13 4XY 0.00000 0.00000 1.08677 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 -0.14454 -0.24709 0.00000 -0.66284 0.31067 17 2S 0.59246 -0.45675 0.00000 -0.39148 -0.16840 18 3PX 0.00000 0.00000 -0.30346 0.00000 0.00000 19 3PY -0.34228 0.73999 0.00000 1.07792 -0.30220 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07227 -0.24709 0.57403 0.33142 0.31067 22 2S -0.29623 -0.45675 0.33903 0.19574 -0.16840 23 3PX 0.49771 0.64085 -0.88430 -0.33535 -0.26171 24 3PY 0.51978 -0.36999 0.33535 0.49707 0.15110 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07227 -0.24709 -0.57403 0.33142 0.31067 27 2S -0.29623 -0.45675 -0.33903 0.19574 -0.16840 28 3PX -0.49771 -0.64085 -0.88430 0.33535 0.26171 29 3PY 0.51978 -0.36999 -0.33535 0.49707 0.15110 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33585 4 2PY 0.00000 0.00000 0.00000 0.33585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14535 0.18429 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00491 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 -0.06619 0.10803 0.00000 0.22991 0.00000 17 2S -0.03916 0.07583 0.00000 0.23946 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 -0.06619 0.10803 0.19911 -0.11496 0.00000 22 2S -0.03916 0.07583 0.20738 -0.11973 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 -0.06619 0.10803 -0.19911 -0.11496 0.00000 27 2S -0.03916 0.07583 -0.20738 -0.11973 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 0.15726 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 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 0.09102 0.00000 0.07149 0.00000 -0.00972 17 2S 0.06344 0.00000 0.07446 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 0.09102 0.06191 -0.03575 0.00000 0.00926 22 2S 0.06344 0.06449 -0.03723 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 0.09102 -0.06191 -0.03575 0.00000 0.00926 27 2S 0.06344 -0.06449 -0.03723 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 0.21024 17 2S 0.20083 0.19653 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04507 0.00285 -0.00094 0.00000 22 2S -0.04507 -0.05958 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 -0.02585 -0.04507 -0.00285 -0.00094 0.00000 27 2S -0.04507 -0.05958 -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 0.21024 22 2S 0.20083 0.19653 23 3PX -0.00699 -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 -0.02585 -0.04507 -0.00224 -0.00199 0.00000 27 2S -0.04507 -0.05958 -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 0.21024 27 2S 0.20083 0.19653 28 3PX 0.00699 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33585 4 2PY 0.00000 0.00000 0.00000 0.33585 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15623 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 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 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 0.03032 0.00000 0.09261 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 0.03032 0.06945 0.02315 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 0.03032 0.06945 0.02315 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 0.15726 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 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 0.04376 0.00000 0.04615 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 0.04376 0.03461 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 0.04376 0.03461 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 0.00742 -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 0.00360 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 0.00360 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 0.21024 17 2S 0.13220 0.19653 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 -0.01744 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 -0.01744 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 0.21024 22 2S 0.13220 0.19653 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 -0.01744 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 0.21024 27 2S 0.13220 0.19653 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 0.59337 3 2PX 0.67441 4 2PY 0.67441 5 2PZ 0.00000 6 3S 0.51277 7 3PX 0.21660 8 3PY 0.21660 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52484 17 2S 0.50052 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52484 22 2S 0.50052 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52484 27 2S 0.50052 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673111 0.410767 0.410767 0.410767 2 H 0.410767 0.671588 -0.025413 -0.025413 3 H 0.410767 -0.025413 0.671588 -0.025413 4 H 0.410767 -0.025413 -0.025413 0.671588 Mulliken charges: 1 1 B 0.094589 2 H -0.031530 3 H -0.031530 4 H -0.031530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513770 2 H -0.171249 3 H -0.171255 4 H -0.171255 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8349 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= -9.0180 YY= -9.0180 ZZ= -6.9784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1138 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1138 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5429 YYYY= -22.5429 ZZZZ= -6.6241 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5143 XXZZ= -5.0924 YYZZ= -5.0924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424305246187D+00 E-N=-7.542068432109D+01 KE= 2.631709581237D+01 Symmetry A1 KE= 2.486085262572D+01 Symmetry A2 KE= 5.909155059890D-34 Symmetry B1 KE= 1.456243186650D+00 Symmetry B2 KE= 3.772533926195D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771487 10.797580 2 (A1')--O -0.512494 0.904725 3 (E')--O -0.350766 0.728122 4 (E')--O -0.350766 0.728122 5 (A2")--V -0.066064 0.640377 6 (A1')--V 0.168270 0.935225 7 (E')--V 0.179224 0.644747 8 (E')--V 0.179224 0.644747 9 (E')--V 0.381183 1.276375 10 (E')--V 0.381183 1.276375 11 (A2")--V 0.444115 1.575604 12 (A1')--V 0.473913 1.100245 13 (E')--V 0.903166 2.068299 14 (E')--V 0.903166 2.068299 15 (A1')--V 0.912822 2.205876 16 (E")--V 1.170855 1.998378 17 (E")--V 1.170855 1.998378 18 (A1')--V 1.575807 2.551025 19 (E')--V 1.620332 2.662272 20 (E')--V 1.620332 2.662272 21 (A2')--V 2.006186 2.767752 22 (A2")--V 2.211778 2.992162 23 (E")--V 2.392067 3.186441 24 (E")--V 2.392067 3.186441 25 (E')--V 2.551667 3.393539 26 (E')--V 2.551667 3.393539 27 (A1')--V 3.001228 4.298746 28 (E')--V 3.244257 4.544958 29 (E')--V 3.244257 4.544958 30 (A1')--V 3.462907 7.476978 Total kinetic energy from orbitals= 2.631709581237D+01 Exact polarizability: 15.876 0.000 15.876 0.000 0.000 8.186 Approx polarizability: 18.739 0.000 18.739 0.000 0.000 10.595 ******************************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 -6.68905 2 B 1 S Val( 2S) 0.98309 -0.10417 3 B 1 S Ryd( 3S) 0.00000 0.54796 4 B 1 S Ryd( 4S) 0.00000 3.40527 5 B 1 px Val( 2p) 0.85867 0.10680 6 B 1 px Ryd( 3p) 0.00000 0.37504 7 B 1 py Val( 2p) 0.85867 0.10680 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03572 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01267 12 B 1 dxz Ryd( 3d) 0.00000 1.39241 13 B 1 dyz Ryd( 3d) 0.00000 1.39241 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01267 15 B 1 dz2 Ryd( 3d) 0.00060 1.67341 16 H 2 S Val( 1S) 1.09850 -0.03990 17 H 2 S Ryd( 2S) 0.00012 0.73984 18 H 2 px Ryd( 2p) 0.00001 2.25963 19 H 2 py Ryd( 2p) 0.00045 2.89138 20 H 2 pz Ryd( 2p) 0.00000 2.18356 21 H 3 S Val( 1S) 1.09850 -0.03990 22 H 3 S Ryd( 2S) 0.00012 0.73984 23 H 3 px Ryd( 2p) 0.00034 2.73344 24 H 3 py Ryd( 2p) 0.00012 2.41757 25 H 3 pz Ryd( 2p) 0.00000 2.18356 26 H 4 S Val( 1S) 1.09850 -0.03990 27 H 4 S Ryd( 2S) 0.00012 0.73984 28 H 4 px Ryd( 2p) 0.00034 2.73344 29 H 4 py Ryd( 2p) 0.00012 2.41757 30 H 4 pz Ryd( 2p) 0.00000 2.18356 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 0.29726 1.99964 2.70044 0.00266 4.70274 H 2 -0.09909 0.00000 1.09850 0.00059 1.09909 H 3 -0.09909 0.00000 1.09850 0.00059 1.09909 H 4 -0.09909 0.00000 1.09850 0.00059 1.09909 ======================================================================= * 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 7.99442 0.00558 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99478 ( 99.913% of 6) ================== ============================ Total Lewis 7.99442 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00558 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* 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. (1.99826) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* 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. (1.99826) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* 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 -0.0691 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 -0.0599 0.0346 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 0.0599 0.0346 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. (0.00172) 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%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00172) 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%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00172) 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%) -0.6711* 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 1.99826 -0.43084 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43084 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43084 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68907 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54796 6. RY*( 1) B 1 0.00000 3.40527 7. RY*( 2) B 1 0.00000 0.37504 8. RY*( 3) B 1 0.00000 0.37504 9. RY*( 4) B 1 0.00000 -0.03572 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00233 12. RY*( 7) B 1 0.00000 1.39241 13. RY*( 8) B 1 0.00000 1.39241 14. RY*( 9) B 1 0.00000 2.00233 15. RY*( 10) B 1 0.00001 1.66942 16. RY*( 1) H 2 0.00013 0.75936 17. RY*( 2) H 2 0.00001 2.25963 18. RY*( 3) H 2 0.00000 2.86944 19. RY*( 4) H 2 0.00000 2.18356 20. RY*( 1) H 3 0.00013 0.75936 21. RY*( 2) H 3 0.00000 2.71751 22. RY*( 3) H 3 0.00001 2.41156 23. RY*( 4) H 3 0.00000 2.18356 24. RY*( 1) H 4 0.00013 0.75936 25. RY*( 2) H 4 0.00000 2.71751 26. RY*( 3) H 4 0.00001 2.41156 27. RY*( 4) H 4 0.00000 2.18356 28. BD*( 1) B 1 - H 2 0.00172 0.43805 29. BD*( 1) B 1 - H 3 0.00172 0.43805 30. BD*( 1) B 1 - H 4 0.00172 0.43805 ------------------------------- Total Lewis 7.99442 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) 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 --- -0.2698 -0.1246 -0.0054 39.8419 41.1217 41.1226 Low frequencies --- 1163.4929 1213.5170 1213.5197 Diagonal vibrational polarizability: 0.7192627 0.7191625 1.8388048 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 -- 1163.4929 1213.5170 1213.5197 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9995 0.9606 0.9606 IR Inten -- 92.4975 14.0783 14.0819 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 -- 2580.5432 2713.5459 2713.5471 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9542 4.8908 4.8908 IR Inten -- 0.0000 126.3905 126.3809 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 -- 7.67827 7.67827 15.35653 X -0.55470 0.83205 0.00000 Y 0.83205 0.55470 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28039 11.28039 5.64019 Rotational constants (GHZ): 235.04544 235.04544 117.52272 Zero-point vibrational energy 69372.4 (Joules/Mol) 16.58041 (Kcal/Mol) Vibrational temperatures: 1674.00 1745.98 1745.98 3712.82 3904.18 (Kelvin) 3904.18 Zero-point correction= 0.026423 (Hartree/Particle) Thermal correction to Energy= 0.029306 Thermal correction to Enthalpy= 0.030251 Thermal correction to Gibbs Free Energy= 0.008871 Sum of electronic and zero-point Energies= -26.588901 Sum of electronic and thermal Energies= -26.586017 Sum of electronic and thermal Enthalpies= -26.585073 Sum of electronic and thermal Free Energies= -26.606453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.390 6.587 44.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.007 Vibrational 16.613 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.831465D-04 -4.080156 -9.394907 Total V=0 0.118401D+09 8.073355 18.589586 Vib (Bot) 0.708873D-12 -12.149432 -27.975100 Vib (V=0) 0.100944D+01 0.004079 0.009392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567682D+02 1.754105 4.038976 ***** 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 -0.000127817 0.000000000 3 1 -0.000110693 0.000063908 0.000000000 4 1 0.000110693 0.000063908 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127817 RMS 0.000063908 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 0.41861 Y1 0.00000 0.41861 Z1 0.00000 0.00000 0.12151 X2 -0.04039 0.00000 0.00000 0.03348 Y2 0.00000 -0.23869 0.00000 0.00000 0.25032 Z2 0.00000 0.00000 -0.04051 0.00000 0.00000 X3 -0.18911 0.08587 0.00000 0.00345 -0.00125 Y3 0.08587 -0.08996 0.00000 0.01730 -0.00582 Z3 0.00000 0.00000 -0.04050 0.00000 0.00000 X4 -0.18911 -0.08587 0.00000 0.00345 0.00125 Y4 -0.08587 -0.08996 0.00000 -0.01730 -0.00582 Z4 0.00000 0.00000 -0.04050 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01355 X3 0.00000 0.19611 Y3 0.00000 -0.09390 0.08769 Z3 0.01348 0.00000 0.00000 0.01355 X4 0.00000 -0.01045 -0.00927 0.00000 0.19611 Y4 0.00000 0.00927 0.00809 0.00000 0.09390 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08769 Z4 0.00000 0.01355 ITU= 0 Eigenvalues --- 0.07548 0.07548 0.13881 0.25398 0.56186 Eigenvalues --- 0.56186 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 7.44D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. 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 2.25369 -0.00013 0.00000 -0.00050 -0.00050 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95175 -0.00011 0.00000 -0.00044 -0.00044 1.95131 Y3 -1.12684 0.00006 0.00000 0.00025 0.00025 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95175 0.00011 0.00000 0.00044 0.00044 -1.95131 Y4 -1.12684 0.00006 0.00000 0.00025 0.00025 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-9.648680D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-104|Freq|RB3LYP|6-31G(d,p)|B1H3|MJB216|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.,-0.000000125,0.|H,0.0000002012,1.192599 ,0.|H,1.0328210382,-0.5962998618,0.|H,-1.0328212394,-0.5962995132,0.|| Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153235|RMSD=1.306e-009|RM SF=6.391e-005|ZeroPoint=0.0264226|Thermal=0.0293064|Dipole=0.,0.,0.|Di poleDeriv=0.533471,0.,0.,0.,0.5334191,0.,0.,0.,0.4744193,-0.0877815,0. ,0.,0.,-0.2678354,0.,0.,0.,-0.1581289,-0.2228333,0.077957,0.,0.0779492 ,-0.1327934,0.,0.,0.,-0.1581371,-0.2228334,-0.077957,0.,-0.0779492,-0. 1327934,0.,0.,0.,-0.1581371|Polar=15.8758974,0.,15.8759904,0.,0.,8.185 8043|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41860931,0.,0.41860918,0.,0.,0 .12151219,-0.04038521,-0.00000003,0.,0.03347728,-0.00000003,-0.2386908 7,0.,0.00000004,0.25032253,0.,0.,-0.04050664,0.,0.,0.01354521,-0.18911 322,0.08586923,0.,0.00345330,-0.00124596,0.,0.19611118,0.08586890,-0.0 8996042,0.,0.01729940,-0.00581517,0.,-0.09389676,0.08768862,0.,0.,-0.0 4050471,0.,0.,0.01348072,0.,0.,0.01354521,-0.18911328,-0.08586920,0.,0 .00345329,0.00124596,0.,-0.01044939,-0.00927268,0.,0.19611125,-0.08586 886,-0.08996036,0.,-0.01729940,-0.00581516,0.,0.00927269,0.00808752,0. ,0.09389673,0.08768856,0.,0.,-0.04050471,0.,0.,0.01348072,0.,0.,0.0134 8072,0.,0.,0.01354521||0.,0.,0.,0.,0.00012782,0.,0.00011069,-0.0000639 1,0.,-0.00011069,-0.00006391,0.|||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 15:49:01 2018.