Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6336. 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 14-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\am9017\Desktop\Mod 2nd year labs\AM9017_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. 1.1925 0. H 1.03273 -0.59625 0. H -1.03273 -0.59625 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 1.192497 0.000000 3 1 0 1.032733 -0.596248 0.000000 4 1 0 -1.032733 -0.596248 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192497 0.000000 3 H 1.192497 2.065465 0.000000 4 H 1.192497 2.065465 2.065466 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 1.192497 0.000000 3 1 0 -1.032733 -0.596248 0.000000 4 1 0 1.032733 -0.596248 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0857445 235.0857445 117.5428723 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 7.4249418392 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) = -26.6153235915 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= 9.78D-05 4.86D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.86D-07 5.53D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.71D-10 8.01D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.73D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.14D-16 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 -- -6.77146 -0.51251 -0.35078 -0.35078 Alpha virt. eigenvalues -- -0.06606 0.16831 0.17925 0.17925 0.38117 Alpha virt. eigenvalues -- 0.38117 0.44412 0.47389 0.90321 0.90321 Alpha virt. eigenvalues -- 0.91289 1.17085 1.17085 1.57589 1.62044 Alpha virt. eigenvalues -- 1.62044 2.00618 2.21183 2.39217 2.39217 Alpha virt. eigenvalues -- 2.55184 2.55184 3.00145 3.24449 3.24449 Alpha virt. eigenvalues -- 3.46282 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77146 -0.51251 -0.35078 -0.35078 -0.06606 1 1 B 1S 0.99266 -0.19934 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40980 0.00000 4 2PY 0.00000 0.00000 0.40980 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48411 6 3S -0.01701 0.27986 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12742 0.00000 8 3PY 0.00000 0.00000 0.12742 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00899 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00899 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 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 0.16256 0.28053 0.00000 0.00000 17 2S 0.00307 0.11351 0.29216 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00586 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16256 -0.14027 -0.24295 0.00000 22 2S 0.00307 0.11351 -0.14608 -0.25302 0.00000 23 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 -0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16256 -0.14027 0.24295 0.00000 27 2S 0.00307 0.11351 -0.14608 0.25302 0.00000 28 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 0.00620 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 -- 0.16831 0.17925 0.17925 0.38117 0.38117 1 1 B 1S -0.16532 0.00000 0.00000 0.00000 0.00000 2 2S 0.24495 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31856 -0.98429 0.00000 4 2PY 0.00000 -0.31856 0.00000 0.00000 -0.98429 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57031 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84668 1.34098 0.00000 8 3PY 0.00000 -1.84668 0.00000 0.00000 1.34098 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00873 -0.02907 0.00000 0.00000 0.03337 11 4YY 0.00873 0.02907 0.00000 0.00000 -0.03337 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03356 0.03854 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 -0.07815 0.11078 0.00000 0.00000 -0.22064 17 2S -1.26340 1.91821 0.00000 0.00000 -0.10096 18 3PX 0.00000 0.00000 0.02362 0.00417 0.00000 19 3PY -0.00565 0.00365 0.00000 0.00000 0.03949 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07815 -0.05539 0.09594 0.19108 0.11032 22 2S -1.26340 -0.95911 1.66122 0.08743 0.05048 23 3PX 0.00489 0.01181 0.00317 0.03066 0.01529 24 3PY 0.00283 -0.01681 -0.01181 0.01529 0.01300 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07815 -0.05539 -0.09594 -0.19108 0.11032 27 2S -1.26340 -0.95911 -1.66122 -0.08743 0.05048 28 3PX -0.00489 -0.01181 0.00317 0.03066 -0.01529 29 3PY 0.00283 -0.01681 0.01181 -0.01529 0.01300 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 -- 0.44412 0.47389 0.90321 0.90321 0.91289 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05072 2 2S 0.00000 -1.49873 0.00000 0.00000 -1.40812 3 2PX 0.00000 0.00000 0.00000 -0.59255 0.00000 4 2PY 0.00000 0.00000 0.59255 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74712 0.00000 0.00000 3.38145 7 3PX 0.00000 0.00000 0.00000 1.45983 0.00000 8 3PY 0.00000 0.00000 -1.45983 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.37078 0.00000 0.15894 11 4YY 0.00000 -0.14031 -0.37078 0.00000 0.15894 12 4ZZ 0.00000 0.04426 0.00000 0.00000 -0.26082 13 4XY 0.00000 0.00000 0.00000 -0.42814 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 -0.28181 -0.84372 0.00000 0.61226 17 2S 0.00000 -0.36568 1.87689 0.00000 -1.40605 18 3PX 0.00000 0.00000 0.00000 -0.04948 0.00000 19 3PY 0.00000 -0.00433 -0.07692 0.00000 0.05321 20 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28181 0.42186 -0.73068 0.61226 22 2S 0.00000 -0.36568 -0.93845 1.62544 -1.40605 23 3PX 0.00000 0.00375 -0.05473 0.04532 -0.04608 24 3PY 0.00000 0.00217 0.01788 0.05473 -0.02661 25 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28181 0.42186 0.73068 0.61226 27 2S 0.00000 -0.36568 -0.93845 -1.62544 -1.40605 28 3PX 0.00000 -0.00375 0.05473 0.04532 0.04608 29 3PY 0.00000 0.00217 0.01788 -0.05473 -0.02661 30 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17085 1.17085 1.57589 1.62044 1.62044 1 1 B 1S 0.00000 0.00000 0.06775 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01222 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18659 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18659 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57340 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40454 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40454 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42595 0.00000 0.69916 11 4YY 0.00000 0.00000 -0.42595 0.00000 -0.69916 12 4ZZ 0.00000 0.00000 1.08893 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80732 0.00000 14 4XZ 0.86909 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86909 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41352 0.00000 0.74529 17 2S 0.00000 0.00000 0.00188 0.00000 -0.11368 18 3PX 0.00000 0.00000 0.00000 0.28425 0.00000 19 3PY 0.00000 0.00000 0.07637 0.00000 0.15177 20 3PZ 0.00000 0.22782 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41352 -0.64544 -0.37265 22 2S 0.00000 0.00000 0.00188 0.09845 0.05684 23 3PX 0.00000 0.00000 -0.06614 0.18489 -0.05736 24 3PY 0.00000 0.00000 -0.03819 -0.05736 0.25113 25 3PZ -0.19729 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41352 0.64544 -0.37265 27 2S 0.00000 0.00000 0.00188 -0.09845 0.05684 28 3PX 0.00000 0.00000 0.06614 0.18489 0.05736 29 3PY 0.00000 0.00000 -0.03819 0.05736 0.25113 30 3PZ 0.19729 -0.11391 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21183 2.39217 2.39217 2.55184 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29775 5 2PZ 0.00000 -0.17248 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47799 9 3PZ 0.00000 -0.20026 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34453 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34453 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.61560 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61560 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14454 17 2S 0.00000 0.00000 0.00000 0.00000 0.59250 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34232 20 3PZ 0.00000 0.60451 0.00000 0.83932 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29625 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.49774 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51978 25 3PZ 0.00000 0.60451 0.72688 -0.41966 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29625 28 3PX -0.28899 0.00000 0.00000 0.00000 0.49774 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51978 30 3PZ 0.00000 0.60451 -0.72688 -0.41966 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55184 3.00145 3.24449 3.24449 3.46282 1 1 B 1S 0.00000 -0.13609 0.00000 0.00000 -0.45570 2 2S 0.00000 1.19343 0.00000 0.00000 4.04071 3 2PX -0.29775 0.00000 0.00000 -0.97544 0.00000 4 2PY 0.00000 0.00000 0.97544 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84678 0.00000 0.00000 0.72612 7 3PX -0.47799 0.00000 0.00000 -0.18155 0.00000 8 3PY 0.00000 0.00000 0.18155 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13799 -0.94135 0.00000 -2.35328 11 4YY 0.00000 0.13799 0.94135 0.00000 -2.35328 12 4ZZ 0.00000 -0.79621 0.00000 0.00000 -1.89145 13 4XY -0.39783 0.00000 0.00000 1.08698 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 -0.24731 -0.66316 0.00000 0.31072 17 2S 0.00000 -0.45671 -0.39144 0.00000 -0.16856 18 3PX 0.80715 0.00000 0.00000 -0.30353 0.00000 19 3PY 0.00000 0.74011 1.07800 0.00000 -0.30205 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12518 -0.24731 0.33158 -0.57431 0.31072 22 2S -0.51312 -0.45671 0.19572 -0.33899 -0.16856 23 3PX -0.05496 -0.64096 0.33536 -0.88439 0.26158 24 3PY -0.49774 -0.37006 0.49715 -0.33536 0.15102 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12518 -0.24731 0.33158 0.57431 0.31072 27 2S 0.51312 -0.45671 0.19572 0.33899 -0.16856 28 3PX -0.05496 0.64096 -0.33536 -0.88439 -0.26158 29 3PY 0.49774 -0.37006 0.49715 0.33536 0.15102 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 0.33588 4 2PY 0.00000 0.00000 0.00000 0.33588 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14534 0.18426 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 -0.01481 -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 0.22993 0.00000 17 2S -0.03916 0.07582 0.00000 0.23946 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10803 -0.19912 -0.11496 0.00000 22 2S -0.03916 0.07582 -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 0.19912 -0.11496 0.00000 27 2S -0.03916 0.07582 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 0.15723 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 0.09101 0.00000 0.07149 0.00000 -0.00972 17 2S 0.06343 0.00000 0.07445 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 0.09101 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06343 -0.06448 -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 0.09101 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06343 0.06448 -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 0.21025 17 2S 0.20082 0.19650 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 -0.04506 -0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05957 -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 -0.04506 0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05957 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 0.21025 22 2S 0.20082 0.19650 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 -0.04506 0.00224 -0.00199 0.00000 27 2S -0.04506 -0.05957 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 0.21025 27 2S 0.20082 0.19650 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 0.33588 4 2PY 0.00000 0.00000 0.00000 0.33588 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15622 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 0.03033 0.00000 0.09262 0.00000 17 2S -0.00421 0.03986 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 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 0.03033 0.06947 0.02316 0.00000 22 2S -0.00421 0.03986 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 0.03033 0.06947 0.02316 0.00000 27 2S -0.00421 0.03986 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 0.15723 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 0.21025 17 2S 0.13220 0.19650 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 0.21025 22 2S 0.13220 0.19650 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 0.21025 27 2S 0.13220 0.19650 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 0.59338 3 2PX 0.67446 4 2PY 0.67446 5 2PZ 0.00000 6 3S 0.51271 7 3PX 0.21658 8 3PY 0.21658 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 0.52487 17 2S 0.50048 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52487 22 2S 0.50048 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52487 27 2S 0.50048 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673077 0.410784 0.410784 0.410784 2 H 0.410784 0.671571 -0.025416 -0.025416 3 H 0.410784 -0.025416 0.671571 -0.025416 4 H 0.410784 -0.025416 -0.025416 0.671571 Mulliken charges: 1 1 B 0.094570 2 H -0.031523 3 H -0.031523 4 H -0.031523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513737 2 H -0.171238 3 H -0.171244 4 H -0.171244 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8315 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= -9.0176 YY= -9.0176 ZZ= -6.9781 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= 0.1137 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1137 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5397 YYYY= -22.5397 ZZZZ= -6.6235 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5132 XXZZ= -5.0917 YYZZ= -5.0917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.424941839227D+00 E-N=-7.542220744724D+01 KE= 2.631740454372D+01 Symmetry A1 KE= 2.486105394144D+01 Symmetry A2 KE= 5.911200025553D-34 Symmetry B1 KE= 1.456350602280D+00 Symmetry B2 KE= 3.773214629371D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771455 10.797571 2 (A1')--O -0.512510 0.904781 3 (E')--O -0.350776 0.728175 4 (E')--O -0.350776 0.728175 5 (A2")--V -0.066060 0.640371 6 (A1')--V 0.168314 0.935163 7 (E')--V 0.179248 0.644690 8 (E')--V 0.179248 0.644690 9 (E')--V 0.381169 1.276336 10 (E')--V 0.381169 1.276336 11 (A2")--V 0.444123 1.575604 12 (A1')--V 0.473887 1.100201 13 (E')--V 0.903210 2.068341 14 (E')--V 0.903210 2.068341 15 (A1')--V 0.912891 2.205989 16 (E")--V 1.170854 1.998388 17 (E")--V 1.170854 1.998388 18 (A1')--V 1.575889 2.551167 19 (E')--V 1.620438 2.662447 20 (E')--V 1.620438 2.662447 21 (A2')--V 2.006184 2.767772 22 (A2")--V 2.211830 2.992252 23 (E")--V 2.392168 3.186555 24 (E")--V 2.392168 3.186555 25 (E')--V 2.551842 3.393766 26 (E')--V 2.551842 3.393766 27 (A1')--V 3.001449 4.298583 28 (E')--V 3.244488 4.545386 29 (E')--V 3.244488 4.545386 30 (A1')--V 3.462820 7.477303 Total kinetic energy from orbitals= 2.631740454372D+01 Exact polarizability: 15.873 0.000 15.873 0.000 0.000 8.185 Approx polarizability: 18.735 0.000 18.735 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 -6.68899 2 B 1 S Val( 2S) 0.98303 -0.10409 3 B 1 S Ryd( 3S) 0.00000 0.54797 4 B 1 S Ryd( 4S) 0.00000 3.40521 5 B 1 px Val( 2p) 0.85869 0.10685 6 B 1 px Ryd( 3p) 0.00000 0.37503 7 B 1 py Val( 2p) 0.85869 0.10685 8 B 1 py Ryd( 3p) 0.00000 0.37503 9 B 1 pz Val( 2p) 0.00000 -0.03570 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01287 12 B 1 dxz Ryd( 3d) 0.00000 1.39246 13 B 1 dyz Ryd( 3d) 0.00000 1.39246 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01287 15 B 1 dz2 Ryd( 3d) 0.00060 1.67348 16 H 2 S Val( 1S) 1.09851 -0.03986 17 H 2 S Ryd( 2S) 0.00012 0.73983 18 H 2 px Ryd( 2p) 0.00001 2.25970 19 H 2 py Ryd( 2p) 0.00045 2.89154 20 H 2 pz Ryd( 2p) 0.00000 2.18362 21 H 3 S Val( 1S) 1.09851 -0.03986 22 H 3 S Ryd( 2S) 0.00012 0.73983 23 H 3 px Ryd( 2p) 0.00034 2.73358 24 H 3 py Ryd( 2p) 0.00012 2.41766 25 H 3 pz Ryd( 2p) 0.00000 2.18362 26 H 4 S Val( 1S) 1.09851 -0.03986 27 H 4 S Ryd( 2S) 0.00012 0.73983 28 H 4 px Ryd( 2p) 0.00034 2.73358 29 H 4 py Ryd( 2p) 0.00012 2.41766 30 H 4 pz Ryd( 2p) 0.00000 2.18362 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29729 1.99964 2.70041 0.00266 4.70271 H 2 -0.09910 0.00000 1.09851 0.00059 1.09910 H 3 -0.09910 0.00000 1.09851 0.00059 1.09910 H 4 -0.09910 0.00000 1.09851 0.00059 1.09910 ======================================================================= * 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 7.99443 0.00557 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99479 ( 99.913% of 6) ================== ============================ Total Lewis 7.99443 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00515 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00557 ( 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 0.0598 0.0345 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 -0.0598 0.0345 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 -0.43086 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43086 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43086 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68902 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54797 6. RY*( 1) B 1 0.00000 3.40521 7. RY*( 2) B 1 0.00000 0.37503 8. RY*( 3) B 1 0.00000 0.37503 9. RY*( 4) B 1 0.00000 -0.03570 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00254 12. RY*( 7) B 1 0.00000 1.39246 13. RY*( 8) B 1 0.00000 1.39246 14. RY*( 9) B 1 0.00000 2.00254 15. RY*( 10) B 1 0.00001 1.66950 16. RY*( 1) H 2 0.00013 0.75933 17. RY*( 2) H 2 0.00001 2.25970 18. RY*( 3) H 2 0.00000 2.86961 19. RY*( 4) H 2 0.00000 2.18362 20. RY*( 1) H 3 0.00013 0.75933 21. RY*( 2) H 3 0.00000 2.71766 22. RY*( 3) H 3 0.00001 2.41165 23. RY*( 4) H 3 0.00000 2.18362 24. RY*( 1) H 4 0.00013 0.75933 25. RY*( 2) H 4 0.00000 2.71766 26. RY*( 3) H 4 0.00001 2.41165 27. RY*( 4) H 4 0.00000 2.18362 28. BD*( 1) B 1 - H 2 0.00172 0.43818 29. BD*( 1) B 1 - H 3 0.00172 0.43818 30. BD*( 1) B 1 - H 4 0.00172 0.43818 ------------------------------- Total Lewis 7.99443 ( 99.9304%) Valence non-Lewis 0.00515 ( 0.0644%) 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 --- -0.3314 -0.1556 -0.0055 31.8788 33.4729 33.4746 Low frequencies --- 1163.3106 1213.3942 1213.3969 Diagonal vibrational polarizability: 0.7188406 0.7187404 1.8397519 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 -- 1163.3106 1213.3942 1213.3969 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9991 0.9604 0.9604 IR Inten -- 92.5161 14.0698 14.0734 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 -- 2581.1800 2714.2442 2714.2454 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9561 4.8933 4.8933 IR Inten -- 0.0000 126.3683 126.3588 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 -- 7.67695 7.67695 15.35390 X 0.40390 0.91480 0.00000 Y 0.91480 -0.40390 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28232 11.28232 5.64116 Rotational constants (GHZ): 235.08574 235.08574 117.54287 Zero-point vibrational energy 69382.0 (Joules/Mol) 16.58271 (Kcal/Mol) Vibrational temperatures: 1673.74 1745.80 1745.81 3713.74 3905.19 (Kelvin) 3905.19 Zero-point correction= 0.026426 (Hartree/Particle) Thermal correction to Energy= 0.029310 Thermal correction to Enthalpy= 0.030254 Thermal correction to Gibbs Free Energy= 0.008874 Sum of electronic and zero-point Energies= -26.588897 Sum of electronic and thermal Energies= -26.586014 Sum of electronic and thermal Enthalpies= -26.585069 Sum of electronic and thermal Free Energies= -26.606449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.392 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 16.615 0.625 0.127 Q Log10(Q) Ln(Q) Total Bot 0.828042D-04 -4.081947 -9.399031 Total V=0 0.118371D+09 8.073246 18.589335 Vib (Bot) 0.706137D-12 -12.151111 -27.978968 Vib (V=0) 0.100944D+01 0.004082 0.009399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567536D+02 1.753993 4.038718 ***** 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 -0.000078730 0.000000000 3 1 -0.000068182 0.000039365 0.000000000 4 1 0.000068182 0.000039365 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078730 RMS 0.000039365 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 0.41878 Y1 0.00000 0.41878 Z1 0.00000 0.00000 0.12147 X2 -0.04037 0.00000 0.00000 0.03346 Y2 0.00000 -0.23882 0.00000 0.00000 0.25045 Z2 0.00000 0.00000 -0.04049 0.00000 0.00000 X3 -0.18920 0.08593 0.00000 0.00345 -0.00125 Y3 0.08593 -0.08998 0.00000 0.01730 -0.00582 Z3 0.00000 0.00000 -0.04049 0.00000 0.00000 X4 -0.18920 -0.08593 0.00000 0.00345 0.00125 Y4 -0.08593 -0.08998 0.00000 -0.01730 -0.00582 Z4 0.00000 0.00000 -0.04049 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01353 X3 0.00000 0.19620 Y3 0.00000 -0.09396 0.08771 Z3 0.01348 0.00000 0.00000 0.01353 X4 0.00000 -0.01045 -0.00928 0.00000 0.19620 Y4 0.00000 0.00928 0.00809 0.00000 0.09396 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08771 Z4 0.00000 0.01353 ITU= 0 Eigenvalues --- 0.07547 0.07547 0.13877 0.25410 0.56213 Eigenvalues --- 0.56213 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 4.59D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. 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 2.25349 -0.00008 0.00000 -0.00031 -0.00031 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95158 -0.00007 0.00000 -0.00027 -0.00027 1.95131 Y3 -1.12675 0.00004 0.00000 0.00015 0.00015 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95158 0.00007 0.00000 0.00027 0.00027 -1.95131 Y4 -1.12675 0.00004 0.00000 0.00015 0.00015 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.658976D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|B1H3|AM9017| 14-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||BH3 frequency and MOs||0,1|B,0.,0.000000125,0.|H,-0.0000000645,1.19 2497,0.|H,1.0327326199,-0.5962482567,0.|H,-1.0327325554,-0.5962483683, 0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.309e-00 9|RMSF=3.937e-005|ZeroPoint=0.0264262|Thermal=0.02931|Dipole=0.,0.,0.| DipoleDeriv=0.5333972,0.,0.,0.,0.5333453,0.,0.,0.,0.4744671,-0.0877537 ,0.,0.,0.,-0.267814,0.,0.,0.,-0.1581449,-0.2228103,0.0779598,0.,0.0779 519,-0.1327672,0.,0.,0.,-0.158153,-0.2228103,-0.0779598,0.,-0.0779519, -0.1327672,0.,0.,0.,-0.158153|Polar=15.8733537,0.,15.8734467,0.,0.,8.1 852021|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41878111,0.,0.41878097,0.,0. ,0.12147411,-0.04037365,0.00000001,0.,0.03346330,0.00000001,-0.2388169 5,0.,-0.00000001,0.25044935,0.,0.,-0.04049395,0.,0.,0.01352647,-0.1892 0494,0.08592881,0.,0.00345451,-0.00124702,0.,0.19620285,0.08592847,-0. 08998324,0.,0.01730320,-0.00581553,0.,-0.09395771,0.08770980,0.,0.,-0. 04049201,0.,0.,0.01348374,0.,0.,0.01352647,-0.18920492,-0.08592882,0., 0.00345451,0.00124702,0.,-0.01045055,-0.00927511,0.,0.19620283,-0.0859 2848,-0.08998325,0.,-0.01730320,-0.00581553,0.,0.00927511,0.00808953,0 .,0.09395772,0.08770982,0.,0.,-0.04049201,0.,0.,0.01348374,0.,0.,0.013 48374,0.,0.,0.01352647||0.,0.,0.,0.,0.00007873,0.,0.00006818,-0.000039 37,0.,-0.00006818,-0.00003937,0.|||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 15:39:33 2019.