Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8088. 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 20-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\SG2317_BH3_SYM_OPT_d3h.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19243 0. H 1.03267 -0.59622 0. H -1.03267 -0.59622 0. 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 1.192429 0.000000 3 1 0 1.032674 -0.596215 0.000000 4 1 0 -1.032674 -0.596215 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192429 0.000000 3 H 1.192429 2.065348 0.000000 4 H 1.192429 2.065348 2.065348 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 1.192429 0.000000 3 1 0 1.032674 -0.596215 0.000000 4 1 0 -1.032674 -0.596215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1124589 235.1124589 117.5562295 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 7.4253637006 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) = -26.6153236155 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 ********************************************************************** 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 -- -6.77143 -0.51252 -0.35078 -0.35078 Alpha virt. eigenvalues -- -0.06606 0.16834 0.17926 0.17926 0.38116 Alpha virt. eigenvalues -- 0.38116 0.44413 0.47387 0.90324 0.90324 Alpha virt. eigenvalues -- 0.91294 1.17085 1.17085 1.57594 1.62051 Alpha virt. eigenvalues -- 1.62051 2.00618 2.21187 2.39224 2.39224 Alpha virt. eigenvalues -- 2.55196 2.55196 3.00160 3.24464 3.24464 Alpha virt. eigenvalues -- 3.46276 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77143 -0.51252 -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 0.40981 0.00000 4 2PY 0.00000 0.00000 0.40981 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48411 6 3S -0.01701 0.27984 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12741 0.00000 8 3PY 0.00000 0.00000 0.12741 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 0.28054 0.00000 0.00000 17 2S 0.00307 0.11351 0.29215 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 0.25301 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 -0.25301 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 -- 0.16834 0.17926 0.17926 0.38116 0.38116 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 0.31851 -0.98426 0.00000 4 2PY 0.00000 -0.31851 0.00000 0.00000 -0.98426 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57074 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84689 1.34083 0.00000 8 3PY 0.00000 -1.84689 0.00000 0.00000 1.34083 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02907 0.00000 0.00000 0.03336 11 4YY 0.00874 0.02907 0.00000 0.00000 -0.03336 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03357 0.03853 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 -0.07814 0.11077 0.00000 0.00000 -0.22065 17 2S -1.26357 1.91843 0.00000 0.00000 -0.10080 18 3PX 0.00000 0.00000 0.02362 0.00417 0.00000 19 3PY -0.00565 0.00365 0.00000 0.00000 0.03948 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07814 -0.05539 -0.09593 -0.19109 0.11033 22 2S -1.26357 -0.95921 -1.66141 -0.08729 0.05040 23 3PX -0.00489 -0.01181 0.00317 0.03065 -0.01529 24 3PY 0.00282 -0.01681 0.01181 -0.01529 0.01300 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07814 -0.05539 0.09593 0.19109 0.11033 27 2S -1.26357 -0.95921 1.66141 0.08729 0.05040 28 3PX 0.00489 0.01181 0.00317 0.03065 0.01529 29 3PY 0.00282 -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 -- 0.44413 0.47387 0.90324 0.90324 0.91294 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05072 2 2S 0.00000 -1.49870 0.00000 0.00000 -1.40813 3 2PX 0.00000 0.00000 0.59256 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59256 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74727 0.00000 0.00000 3.38172 7 3PX 0.00000 0.00000 -1.45995 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45995 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.00000 0.37082 0.15897 11 4YY 0.00000 -0.14031 0.00000 -0.37082 0.15897 12 4ZZ 0.00000 0.04426 0.00000 0.00000 -0.26087 13 4XY 0.00000 0.00000 0.42819 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 0.00000 -0.28179 0.00000 -0.84367 0.61225 17 2S 0.00000 -0.36574 0.00000 1.87700 -1.40613 18 3PX 0.00000 0.00000 0.04949 0.00000 0.00000 19 3PY 0.00000 -0.00434 0.00000 -0.07696 0.05323 20 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28179 -0.73064 0.42183 0.61225 22 2S 0.00000 -0.36574 1.62553 -0.93850 -1.40613 23 3PX 0.00000 -0.00376 -0.04535 0.05475 0.04610 24 3PY 0.00000 0.00217 0.05475 0.01788 -0.02662 25 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28179 0.73064 0.42183 0.61225 27 2S 0.00000 -0.36574 -1.62553 -0.93850 -1.40613 28 3PX 0.00000 0.00376 -0.04535 -0.05475 -0.04610 29 3PY 0.00000 0.00217 -0.05475 0.01788 -0.02662 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 1.57594 1.62051 1.62051 1 1 B 1S 0.00000 0.00000 0.06776 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01234 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18671 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18671 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57338 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40449 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40449 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42596 0.00000 0.69914 11 4YY 0.00000 0.00000 -0.42596 0.00000 -0.69914 12 4ZZ 0.00000 0.00000 1.08896 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80729 0.00000 14 4XZ 0.86908 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86908 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41357 0.00000 0.74536 17 2S 0.00000 0.00000 0.00188 0.00000 -0.11372 18 3PX 0.00000 0.00000 0.00000 0.28427 0.00000 19 3PY 0.00000 0.00000 0.07636 0.00000 0.15178 20 3PZ 0.00000 0.22781 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41357 0.64550 -0.37268 22 2S 0.00000 0.00000 0.00188 -0.09849 0.05686 23 3PX 0.00000 0.00000 0.06613 0.18490 0.05737 24 3PY 0.00000 0.00000 -0.03818 0.05737 0.25114 25 3PZ 0.19729 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41357 -0.64550 -0.37268 27 2S 0.00000 0.00000 0.00188 0.09849 0.05686 28 3PX 0.00000 0.00000 -0.06613 0.18490 -0.05737 29 3PY 0.00000 0.00000 -0.03818 -0.05737 0.25114 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 2.21187 2.39224 2.39224 2.55196 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 -0.29783 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17255 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 -0.47796 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20024 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 -0.39790 14 4XZ 0.00000 0.00000 -0.61566 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61566 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 0.80716 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60452 0.00000 0.83934 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12518 22 2S 0.00000 0.00000 0.00000 0.00000 0.51315 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05498 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49775 25 3PZ 0.00000 0.60452 0.72689 -0.41967 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12518 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51315 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05498 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49775 30 3PZ 0.00000 0.60452 -0.72689 -0.41967 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55196 3.00160 3.24464 3.24464 3.46276 1 1 B 1S 0.00000 -0.13600 0.00000 0.00000 -0.45572 2 2S 0.00000 1.19315 0.00000 0.00000 4.04075 3 2PX 0.00000 0.00000 -0.97567 0.00000 0.00000 4 2PY -0.29783 0.00000 0.00000 0.97567 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84660 0.00000 0.00000 0.72635 7 3PX 0.00000 0.00000 -0.18149 0.00000 0.00000 8 3PY -0.47796 0.00000 0.00000 0.18149 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34459 0.13834 0.00000 -0.94147 -2.35329 11 4YY 0.34459 0.13834 0.00000 0.94147 -2.35329 12 4ZZ 0.00000 -0.79597 0.00000 0.00000 -1.89153 13 4XY 0.00000 0.00000 1.08711 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 -0.14455 -0.24745 0.00000 -0.66337 0.31076 17 2S 0.59253 -0.45669 0.00000 -0.39141 -0.16867 18 3PX 0.00000 0.00000 -0.30358 0.00000 0.00000 19 3PY -0.34236 0.74020 0.00000 1.07806 -0.30195 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07227 -0.24745 0.57449 0.33168 0.31076 22 2S -0.29627 -0.45669 0.33897 0.19570 -0.16867 23 3PX 0.49775 0.64103 -0.88444 -0.33536 -0.26149 24 3PY 0.51978 -0.37010 0.33536 0.49720 0.15097 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07227 -0.24745 -0.57449 0.33168 0.31076 27 2S -0.29627 -0.45669 -0.33897 0.19570 -0.16867 28 3PX -0.49775 -0.64103 -0.88444 0.33536 0.26149 29 3PY 0.51978 -0.37010 -0.33536 0.49720 0.15097 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 0.33589 4 2PY 0.00000 0.00000 0.00000 0.33589 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14534 0.18425 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 -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 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 0.10804 0.00000 0.22994 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10804 0.19913 -0.11497 0.00000 22 2S -0.03916 0.07582 0.20737 -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 0.10804 -0.19913 -0.11497 0.00000 27 2S -0.03916 0.07582 -0.20737 -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 0.15720 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 0.06342 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 0.06342 0.06447 -0.03722 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 0.06342 -0.06447 -0.03722 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 0.21026 17 2S 0.20082 0.19649 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 0.21026 22 2S 0.20082 0.19649 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 -0.00200 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 -0.00200 -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 0.21026 27 2S 0.20082 0.19649 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 0.33589 4 2PY 0.00000 0.00000 0.00000 0.33589 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15620 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 0.09264 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 0.06948 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 0.06948 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 0.15720 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 0.04375 0.00000 0.04614 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 0.04375 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 0.04375 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 0.21026 17 2S 0.13220 0.19649 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 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -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 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -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 0.21026 22 2S 0.13220 0.19649 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 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -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 0.21026 27 2S 0.13220 0.19649 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 0.59339 3 2PX 0.67450 4 2PY 0.67450 5 2PZ 0.00000 6 3S 0.51267 7 3PX 0.21656 8 3PY 0.21656 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 0.52489 17 2S 0.50046 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52489 22 2S 0.50046 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52489 27 2S 0.50046 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673054 0.410796 0.410796 0.410796 2 H 0.410796 0.671560 -0.025418 -0.025418 3 H 0.410796 -0.025418 0.671560 -0.025418 4 H 0.410796 -0.025418 -0.025418 0.671560 Mulliken charges: 1 1 B 0.094558 2 H -0.031519 3 H -0.031519 4 H -0.031519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8292 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= -9.0174 YY= -9.0174 ZZ= -6.9778 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= 0.1136 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1136 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5375 YYYY= -22.5375 ZZZZ= -6.6231 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5125 XXZZ= -5.0912 YYZZ= -5.0912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425363700619D+00 E-N=-7.542321678287D+01 KE= 2.631760914791D+01 Symmetry A1 KE= 2.486118736211D+01 Symmetry A2 KE= 5.912555387249D-34 Symmetry B1 KE= 1.456421785800D+00 Symmetry B2 KE= 3.773665777821D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771434 10.797565 2 (A1')--O -0.512520 0.904818 3 (E')--O -0.350783 0.728211 4 (E')--O -0.350783 0.728211 5 (A2")--V -0.066057 0.640367 6 (A1')--V 0.168344 0.935122 7 (E')--V 0.179264 0.644653 8 (E')--V 0.179264 0.644653 9 (E')--V 0.381160 1.276311 10 (E')--V 0.381160 1.276311 11 (A2")--V 0.444128 1.575604 12 (A1')--V 0.473870 1.100171 13 (E')--V 0.903240 2.068369 14 (E')--V 0.903240 2.068369 15 (A1')--V 0.912937 2.206064 16 (E")--V 1.170853 1.998395 17 (E")--V 1.170853 1.998395 18 (A1')--V 1.575943 2.551260 19 (E')--V 1.620509 2.662563 20 (E')--V 1.620509 2.662563 21 (A2')--V 2.006183 2.767785 22 (A2")--V 2.211866 2.992312 23 (E")--V 2.392235 3.186630 24 (E")--V 2.392235 3.186630 25 (E')--V 2.551957 3.393916 26 (E')--V 2.551957 3.393916 27 (A1')--V 3.001596 4.298474 28 (E')--V 3.244642 4.545670 29 (E')--V 3.244642 4.545670 30 (A1')--V 3.462762 7.477518 Total kinetic energy from orbitals= 2.631760914791D+01 ******************************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 -6.68896 2 B 1 S Val( 2S) 0.98299 -0.10404 3 B 1 S Ryd( 3S) 0.00000 0.54798 4 B 1 S Ryd( 4S) 0.00000 3.40517 5 B 1 px Val( 2p) 0.85870 0.10689 6 B 1 px Ryd( 3p) 0.00000 0.37502 7 B 1 py Val( 2p) 0.85870 0.10689 8 B 1 py Ryd( 3p) 0.00000 0.37502 9 B 1 pz Ryd( 2p) 0.00000 -0.03570 10 B 1 pz Val( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01301 12 B 1 dxz Ryd( 3d) 0.00000 1.39249 13 B 1 dyz Ryd( 3d) 0.00000 1.39249 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01301 15 B 1 dz2 Ryd( 3d) 0.00060 1.67353 16 H 2 S Val( 1S) 1.09851 -0.03983 17 H 2 S Ryd( 2S) 0.00012 0.73982 18 H 2 px Ryd( 2p) 0.00001 2.25975 19 H 2 py Ryd( 2p) 0.00045 2.89164 20 H 2 pz Ryd( 2p) 0.00000 2.18365 21 H 3 S Val( 1S) 1.09851 -0.03983 22 H 3 S Ryd( 2S) 0.00012 0.73982 23 H 3 px Ryd( 2p) 0.00034 2.73367 24 H 3 py Ryd( 2p) 0.00012 2.41772 25 H 3 pz Ryd( 2p) 0.00000 2.18365 26 H 4 S Val( 1S) 1.09851 -0.03983 27 H 4 S Ryd( 2S) 0.00012 0.73982 28 H 4 px Ryd( 2p) 0.00034 2.73367 29 H 4 py Ryd( 2p) 0.00012 2.41772 30 H 4 pz Ryd( 2p) 0.00000 2.18365 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 0.29730 1.99964 2.70040 0.00266 4.70270 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 -0.0282 -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 -0.0282 -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 -0.43087 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43087 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43087 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68899 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54798 6. RY*( 1) B 1 0.00000 3.40517 7. RY*( 2) B 1 0.00000 0.37502 8. RY*( 3) B 1 0.00000 0.37502 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 2.00267 12. RY*( 7) B 1 0.00000 1.39249 13. RY*( 8) B 1 0.00000 1.39249 14. RY*( 9) B 1 0.00000 2.00267 15. RY*( 10) B 1 0.00001 1.66954 16. RY*( 1) H 2 0.00013 0.75932 17. RY*( 2) H 2 0.00001 2.25975 18. RY*( 3) H 2 0.00000 2.86973 19. RY*( 4) H 2 0.00000 2.18365 20. RY*( 1) H 3 0.00013 0.75932 21. RY*( 2) H 3 0.00000 2.71775 22. RY*( 3) H 3 0.00001 2.41172 23. RY*( 4) H 3 0.00000 2.18365 24. RY*( 1) H 4 0.00013 0.75932 25. RY*( 2) H 4 0.00000 2.71775 26. RY*( 3) H 4 0.00001 2.41172 27. RY*( 4) H 4 0.00000 2.18365 28. BD*( 1) B 1 - H 2 0.00172 0.43827 29. BD*( 1) B 1 - H 3 0.00172 0.43827 30. BD*( 1) B 1 - H 4 0.00172 0.43827 ------------------------------- 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 1|1| IMPERIAL COLLEGE-SKCH-135-031|SP|RB3LYP|6-31G(d,p)|B1H3|SG2317|20 -May-2019|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BH3 frequency and MOs||0,1|B,0,0.,0.,0.|H,0,0.,1.192429,0.|H,0,1.032674,-0 .596215,0.|H,0,-1.032674,-0.596215,0.||Version=EM64W-G09RevD.01|State= 1-A1'|HF=-26.6153236|RMSD=1.311e-009|Dipole=0.,0.,0.|Quadrupole=-0.505 464,-0.505464,1.010928,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 16:26:23 2019.