Entering Link 1 = C:\G09W\l1.exe PID= 3344. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\xl3209\Desktop\3rdyearlab\Day1andday2\bh3'\bh3.chk ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) geom=connectivity pop=(full,nbo) ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1,7; 99/9=1/99; -------------- bh3 frequency1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 estimate D2E/DX2 ! ! R2 R(1,3) 1.1935 estimate D2E/DX2 ! ! R3 R(1,4) 1.1935 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. 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 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193489 2.067185 0.000000 4 H 1.193489 2.067185 2.067184 0.000000 Stoichiometry BH3 Framework group C3H[O(B),SGH(H3)] Deg. of freedom 1 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187634084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 23 7 NBsUse= 30 1.00D-06 NBFU= 23 7 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1016702. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153218079 A.U. after 9 cycles Convg = 0.2159D-08 -V/T = 2.0114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77177 -0.51236 -0.35068 -0.35068 Alpha virt. eigenvalues -- -0.06610 0.16788 0.17901 0.17901 0.38130 Alpha virt. eigenvalues -- 0.38130 0.44405 0.47414 0.90278 0.90278 Alpha virt. eigenvalues -- 0.91222 1.17087 1.17087 1.57509 1.61941 Alpha virt. eigenvalues -- 1.61941 2.00620 2.21132 2.39118 2.39118 Alpha virt. eigenvalues -- 2.55015 2.55015 2.99930 3.24224 3.24224 Alpha virt. eigenvalues -- 3.46367 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V Eigenvalues -- -6.77177 -0.51236 -0.35068 -0.35068 -0.06610 1 1 B 1S 0.99267 -0.19928 0.00000 0.00000 0.00000 2 2S 0.05459 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.14194 0.38426 0.00000 4 2PY 0.00000 0.00000 0.38426 0.14194 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48418 6 3S -0.01700 0.28017 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04418 0.11960 0.00000 8 3PY 0.00000 0.00000 0.11960 0.04418 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61541 10 4XX -0.00973 0.00901 -0.02116 -0.00782 0.00000 11 4YY -0.00973 0.00901 0.02116 0.00782 0.00000 12 4ZZ -0.01013 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00903 -0.02443 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 0.16247 0.26310 0.09719 0.00000 17 2S 0.00307 0.11355 0.27422 0.10130 0.00000 18 3PX 0.00000 0.00000 -0.00203 0.00549 0.00000 19 3PY -0.00031 -0.01020 -0.00793 -0.00293 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 21 3 H 1S -0.00070 0.16247 -0.21572 0.17926 0.00000 22 2S 0.00307 0.11355 -0.22483 0.18683 0.00000 23 3PX -0.00027 -0.00883 0.00750 -0.00243 0.00000 24 3PY 0.00015 0.00510 -0.00001 0.00660 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 26 4 H 1S -0.00070 0.16247 -0.04738 -0.27645 0.00000 27 2S 0.00307 0.11355 -0.04938 -0.28813 0.00000 28 3PX 0.00027 0.00883 -0.00412 -0.00672 0.00000 29 3PY 0.00015 0.00510 0.00428 -0.00502 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01423 6 7 8 9 10 (A')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16788 0.17901 0.17901 0.38130 0.38130 1 1 B 1S -0.16544 0.00000 0.00000 0.00000 0.00000 2 2S 0.24500 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.29299 -0.12700 0.07868 -0.98152 4 2PY 0.00000 0.12700 -0.29299 -0.98152 -0.07868 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56400 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -1.69151 -0.73318 -0.10732 1.33881 8 3PY 0.00000 0.73318 -1.69151 1.33881 0.10732 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00867 0.01155 -0.02664 0.03340 0.00268 11 4YY 0.00867 -0.01155 0.02664 -0.03340 -0.00268 12 4ZZ 0.02879 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.03076 -0.01333 -0.00309 0.03857 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 -0.07843 -0.04407 0.10168 -0.21978 -0.01762 17 2S -1.26082 -0.76161 1.75710 -0.10302 -0.00826 18 3PX 0.00000 -0.02167 -0.00939 -0.00034 0.00424 19 3PY -0.00568 -0.00146 0.00337 0.03945 0.00316 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07843 0.11010 -0.01267 0.12515 -0.18152 22 2S -1.26082 1.90250 -0.21897 0.05866 -0.08509 23 3PX -0.00492 0.00181 -0.01210 -0.01770 0.02942 24 3PY 0.00284 -0.00416 -0.02011 0.01426 -0.01420 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07843 -0.06602 -0.08901 0.09463 0.19914 27 2S -1.26082 -1.14088 -1.53812 0.04436 0.09335 28 3PX 0.00492 -0.00759 0.00959 0.01279 0.03187 29 3PY 0.00284 0.01752 -0.01071 0.01182 0.01629 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A")--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 0.44405 0.47414 0.90278 0.90278 0.91222 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05066 2 2S 0.00000 -1.49911 0.00000 0.00000 -1.40795 3 2PX 0.00000 0.00000 0.55891 0.19616 0.00000 4 2PY 0.00000 0.00000 -0.19616 0.55891 0.00000 5 2PZ 1.17926 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74483 0.00000 0.00000 3.37751 7 3PX 0.00000 0.00000 -1.37575 -0.48285 0.00000 8 3PY 0.00000 0.00000 0.48285 -1.37575 0.00000 9 3PZ -1.12331 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14035 -0.12258 0.34927 0.15859 11 4YY 0.00000 -0.14035 0.12258 -0.34927 0.15859 12 4ZZ 0.00000 0.04430 0.00000 0.00000 -0.26011 13 4XY 0.00000 0.00000 0.40330 0.14155 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 -0.28202 0.27964 -0.79676 0.61239 17 2S 0.00000 -0.36471 -0.62103 1.76945 -1.40486 18 3PX 0.00000 0.00000 0.04657 0.01634 0.00000 19 3PY 0.00000 -0.00419 0.02532 -0.07215 0.05295 20 3PZ 0.01321 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28202 -0.82983 0.15620 0.61239 22 2S 0.00000 -0.36471 1.84291 -0.34690 -1.40486 23 3PX 0.00000 -0.00363 -0.06051 0.03650 0.04586 24 3PY 0.00000 0.00209 0.04548 0.03493 -0.02648 25 3PZ 0.01321 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28202 0.55019 0.64055 0.61239 27 2S 0.00000 -0.36471 -1.22188 -1.42256 -1.40486 28 3PX 0.00000 0.00363 -0.02442 -0.06631 -0.04586 29 3PY 0.00000 0.00209 -0.05733 -0.00115 -0.02648 30 3PZ 0.01321 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A')--V (E')--V (E')--V Eigenvalues -- 1.17087 1.17087 1.57509 1.61941 1.61941 1 1 B 1S 0.00000 0.00000 0.06759 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01047 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.15872 0.09474 4 2PY 0.00000 0.00000 0.00000 0.09474 0.15872 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57369 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.34803 0.20774 8 3PY 0.00000 0.00000 0.00000 0.20774 0.34803 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42585 -0.35849 -0.60058 11 4YY 0.00000 0.00000 -0.42585 0.35849 0.60058 12 4ZZ 0.00000 0.00000 1.08859 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.69350 -0.41395 14 4XZ 0.57770 0.64952 0.00000 0.00000 0.00000 15 4YZ 0.64952 -0.57770 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41273 -0.38147 -0.63908 17 2S 0.00000 0.00000 0.00196 0.05795 0.09708 18 3PX 0.00000 0.00000 0.00000 0.24381 -0.14553 19 3PY 0.00000 0.00000 0.07645 -0.07773 -0.13022 20 3PZ 0.17027 -0.15144 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41273 0.74419 -0.01082 22 2S 0.00000 0.00000 0.00196 -0.11305 0.00164 23 3PX 0.00000 0.00000 0.06621 0.12926 -0.14387 24 3PY 0.00000 0.00000 -0.03823 -0.07940 -0.24477 25 3PZ 0.04602 0.22318 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41273 -0.36272 0.64990 27 2S 0.00000 0.00000 0.00196 0.05510 -0.09873 28 3PX 0.00000 0.00000 -0.06621 0.18798 -0.04550 29 3PY 0.00000 0.00000 -0.03823 -0.17777 -0.18606 30 3PZ -0.21629 -0.07174 0.00000 0.00000 0.00000 21 22 23 24 25 (A')--V (A")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00620 2.21132 2.39118 2.39118 2.55015 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 0.18073 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.23509 5 2PZ 0.00000 -0.17150 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 0.29160 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.37931 9 3PZ 0.00000 -0.20057 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.27246 11 4YY 0.00000 0.00000 0.00000 0.00000 0.27246 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.24186 14 4XZ 0.00000 0.00000 -0.41761 0.45114 0.00000 15 4YZ 0.00000 0.00000 0.45114 0.41761 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.11454 17 2S 0.00000 0.00000 0.00000 0.00000 0.46940 18 3PX 0.57797 0.00000 0.00000 0.00000 -0.49187 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.27103 20 3PZ 0.00000 0.60442 -0.61571 -0.56995 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.13353 22 2S 0.00000 0.00000 0.00000 0.00000 -0.54721 23 3PX -0.28898 0.00000 0.00000 0.00000 0.42771 24 3PY -0.50053 0.00000 0.00000 0.00000 0.10890 25 3PZ 0.00000 0.60442 0.80144 -0.24824 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.01899 27 2S 0.00000 0.00000 0.00000 0.00000 0.07781 28 3PX -0.28898 0.00000 0.00000 0.00000 -0.36110 29 3PY 0.50053 0.00000 0.00000 0.00000 0.71531 30 3PZ 0.00000 0.60442 -0.18574 0.81819 0.00000 26 27 28 29 30 (E')--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 2.55015 2.99930 3.24224 3.24224 3.46367 1 1 B 1S 0.00000 -0.13727 0.00000 0.00000 -0.45534 2 2S 0.00000 1.19757 0.00000 0.00000 4.04003 3 2PX -0.23509 0.00000 0.36053 -0.90285 0.00000 4 2PY -0.18073 0.00000 0.90285 0.36053 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84935 0.00000 0.00000 0.72270 7 3PX -0.37931 0.00000 0.06768 -0.16948 0.00000 8 3PY -0.29160 0.00000 0.16948 0.06768 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.20946 0.13288 -0.87259 -0.34844 -2.35319 11 4YY 0.20946 0.13288 0.87259 0.34844 -2.35319 12 4ZZ 0.00000 -0.79962 0.00000 0.00000 -1.89033 13 4XY -0.31461 0.00000 -0.40235 1.00758 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 -0.08806 -0.24521 -0.61298 -0.24477 0.31014 17 2S 0.36086 -0.45710 -0.36391 -0.14532 -0.16702 18 3PX 0.63981 0.00000 0.11231 -0.28126 0.00000 19 3PY -0.20836 0.73889 1.00035 0.39946 -0.30353 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.05517 -0.24521 0.09451 0.65324 0.31014 22 2S 0.22608 -0.45710 0.05611 0.38782 -0.16702 23 3PX 0.25989 0.63990 0.01630 -0.94491 -0.26287 24 3PY 0.71122 -0.36945 0.33669 0.49547 0.15177 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.14322 -0.24521 0.51847 -0.40847 0.31014 27 2S -0.58694 -0.45710 0.30781 -0.24250 -0.16702 28 3PX -0.34652 -0.63990 0.63905 -0.69624 0.26287 29 3PY -0.07759 -0.36945 0.58537 -0.12728 0.15177 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05020 2 2S -0.02415 0.22710 3 2PX 0.00000 0.00000 0.33561 4 2PY 0.00000 0.00000 0.00000 0.33561 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14541 0.18447 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10446 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10446 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02291 0.00493 0.00000 -0.01848 0.00000 11 4YY -0.02291 0.00493 0.00000 0.01848 0.00000 12 4ZZ -0.01479 -0.00998 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 -0.06614 0.10797 0.00000 0.22979 0.00000 17 2S -0.03917 0.07585 0.00000 0.23950 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00692 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06614 0.10797 0.19900 -0.11490 0.00000 22 2S -0.03917 0.07585 0.20741 -0.11975 0.00000 23 3PX 0.00299 -0.00590 -0.00399 0.00508 0.00000 24 3PY -0.00173 0.00341 0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06614 0.10797 -0.19900 -0.11490 0.00000 27 2S -0.03917 0.07585 -0.20741 -0.11975 0.00000 28 3PX -0.00299 0.00590 -0.00399 -0.00508 0.00000 29 3PY -0.00173 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 0.15757 7 3PX 0.00000 0.03251 8 3PY 0.00000 0.00000 0.03251 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00538 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00538 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00714 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 0.09106 0.00000 0.07152 0.00000 -0.00971 17 2S 0.06352 0.00000 0.07454 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 0.09106 0.06194 -0.03576 0.00000 0.00927 22 2S 0.06352 0.06456 -0.03727 0.00000 0.00858 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 0.09106 -0.06194 -0.03576 0.00000 0.00927 27 2S 0.06352 -0.06456 -0.03727 0.00000 0.00858 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 -0.00432 0.00000 0.00000 0.00000 17 2S 0.01517 -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 -0.00432 -0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 -0.01319 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 -0.00432 0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 0.01319 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 0.21013 17 2S 0.20088 0.19672 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00805 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02587 -0.04510 0.00284 -0.00094 0.00000 22 2S -0.04510 -0.05965 0.00296 0.00015 0.00000 23 3PX 0.00061 0.00161 -0.00006 0.00008 0.00000 24 3PY 0.00293 0.00249 0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02587 -0.04510 -0.00284 -0.00094 0.00000 27 2S -0.04510 -0.05965 -0.00296 0.00015 0.00000 28 3PX -0.00061 -0.00161 -0.00006 -0.00008 0.00000 29 3PY 0.00293 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 0.21013 22 2S 0.20088 0.19672 23 3PX -0.00698 -0.00629 0.00028 24 3PY 0.00403 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02587 -0.04510 -0.00224 -0.00199 0.00000 27 2S -0.04510 -0.05965 -0.00135 -0.00264 0.00000 28 3PX 0.00224 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -0.00264 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 0.21013 27 2S 0.20088 0.19672 28 3PX 0.00698 0.00629 0.00028 29 3PY 0.00403 0.00363 0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05020 2 2S -0.00538 0.22710 3 2PX 0.00000 0.00000 0.33561 4 2PY 0.00000 0.00000 0.00000 0.33561 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02889 0.15639 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06515 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06515 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00356 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00356 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00195 0.03025 0.00000 0.09244 0.00000 17 2S -0.00421 0.03983 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 0.00215 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00195 0.03025 0.06933 0.02311 0.00000 22 2S -0.00421 0.03983 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 -0.00195 0.03025 0.06933 0.02311 0.00000 27 2S -0.00421 0.03983 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 0.15757 7 3PX 0.00000 0.03251 8 3PY 0.00000 0.00000 0.03251 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00339 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00339 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00450 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 0.03078 0.00000 0.03289 0.00000 -0.00094 17 2S 0.04379 0.00000 0.04621 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 0.03078 0.02467 0.00822 0.00000 0.00353 22 2S 0.04379 0.03466 0.01155 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 0.03078 0.02467 0.00822 0.00000 0.00353 27 2S 0.04379 0.03466 0.01155 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00741 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 22 2S -0.00176 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 27 2S -0.00176 -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 0.21013 17 2S 0.13223 0.19672 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 -0.00401 0.00001 0.00000 0.00000 22 2S -0.00401 -0.01743 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00401 0.00001 0.00000 0.00000 27 2S -0.00401 -0.01743 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21013 22 2S 0.13223 0.19672 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 -0.00401 0.00001 0.00000 0.00000 27 2S -0.00401 -0.01743 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21013 27 2S 0.13223 0.19672 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 0.59327 3 2PX 0.67392 4 2PY 0.67392 5 2PZ 0.00000 6 3S 0.51330 7 3PX 0.21676 8 3PY 0.21676 9 3PZ 0.00000 10 4XX 0.01594 11 4YY 0.01594 12 4ZZ -0.01712 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52456 17 2S 0.50087 18 3PX 0.00114 19 3PY 0.00501 20 3PZ 0.00000 21 3 H 1S 0.52456 22 2S 0.50087 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52456 27 2S 0.50087 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673407 0.410614 0.410614 0.410614 2 H 0.410614 0.671738 -0.025384 -0.025384 3 H 0.410614 -0.025384 0.671738 -0.025384 4 H 0.410614 -0.025384 -0.025384 0.671738 Mulliken atomic charges: 1 1 B 0.094751 2 H -0.031584 3 H -0.031584 4 H -0.031584 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8643 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= -9.0209 YY= -9.0209 ZZ= -6.9815 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1145 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1145 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5715 YYYY= -22.5715 ZZZZ= -6.6294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5238 XXZZ= -5.0988 YYZZ= -5.0988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.540742335576D+01 KE= 2.631440910332D+01 Symmetry A' KE= 2.631440910332D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.771766 10.797660 2 (A')--O -0.512356 0.904237 3 (E')--O -0.350676 0.727654 4 (E')--O -0.350676 0.727654 5 (A")--V -0.066099 0.640431 6 (A')--V 0.167882 0.935763 7 (E')--V 0.179013 0.645240 8 (E')--V 0.179013 0.645240 9 (E')--V 0.381300 1.276710 10 (E')--V 0.381300 1.276710 11 (A")--V 0.444045 1.575607 12 (A')--V 0.474143 1.100630 13 (E')--V 0.902778 2.067931 14 (E')--V 0.902778 2.067931 15 (A')--V 0.912222 2.204893 16 (E")--V 1.170865 1.998292 17 (E")--V 1.170865 1.998292 18 (A')--V 1.575093 2.549794 19 (E')--V 1.619408 2.660753 20 (E')--V 1.619408 2.660753 21 (A')--V 2.006201 2.767583 22 (A")--V 2.211318 2.991378 23 (E")--V 2.391185 3.185455 24 (E")--V 2.391185 3.185455 25 (E')--V 2.550150 3.391567 26 (E')--V 2.550150 3.391567 27 (A')--V 2.999300 4.300153 28 (E')--V 3.242244 4.541231 29 (E')--V 3.242244 4.541231 30 (A')--V 3.463669 7.474172 Total kinetic energy from orbitals= 2.631440910332D+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 frequency1 Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68949 2 B 1 S Val( 2S) 0.98364 -0.10485 3 B 1 S Ryd( 3S) 0.00000 0.54784 4 B 1 S Ryd( 4S) 0.00000 3.40583 5 B 1 px Val( 2p) 0.85851 0.10629 6 B 1 px Ryd( 3p) 0.00000 0.37515 7 B 1 py Val( 2p) 0.85851 0.10629 8 B 1 py Ryd( 3p) 0.00000 0.37515 9 B 1 pz Val( 2p) 0.00000 -0.03583 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01090 12 B 1 dxz Ryd( 3d) 0.00000 1.39202 13 B 1 dyz Ryd( 3d) 0.00000 1.39202 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01090 15 B 1 dz2 Ryd( 3d) 0.00060 1.67277 16 H 2 S Val( 1S) 1.09843 -0.04027 17 H 2 S Ryd( 2S) 0.00012 0.73993 18 H 2 px Ryd( 2p) 0.00001 2.25902 19 H 2 py Ryd( 2p) 0.00045 2.88999 20 H 2 pz Ryd( 2p) 0.00000 2.18309 21 H 3 S Val( 1S) 1.09843 -0.04027 22 H 3 S Ryd( 2S) 0.00012 0.73993 23 H 3 px Ryd( 2p) 0.00034 2.73225 24 H 3 py Ryd( 2p) 0.00012 2.41677 25 H 3 pz Ryd( 2p) 0.00000 2.18309 26 H 4 S Val( 1S) 1.09843 -0.04027 27 H 4 S Ryd( 2S) 0.00012 0.73993 28 H 4 px Ryd( 2p) 0.00034 2.73225 29 H 4 py Ryd( 2p) 0.00012 2.41677 30 H 4 pz Ryd( 2p) 0.00000 2.18309 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29703 1.99964 2.70066 0.00266 4.70297 H 2 -0.09901 0.00000 1.09843 0.00059 1.09901 H 3 -0.09901 0.00000 1.09843 0.00059 1.09901 H 4 -0.09901 0.00000 1.09843 0.00059 1.09901 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9821% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9447% of 8) Natural Rydberg Basis 0.00442 ( 0.0553% 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 7.99436 0.00564 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99472 ( 99.912% of 6) ================== ============================ Total Lewis 7.99436 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00522 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00564 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99824) BD ( 1) B 1 - H 2 ( 45.05%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0142 ( 54.95%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 2. (1.99824) BD ( 1) B 1 - H 3 ( 45.05%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.95%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 3. (1.99824) BD ( 1) B 1 - H 4 ( 45.05%) 0.6712* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.95%) 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 -0.0696 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( 0.53%)p99.99( 99.47%) 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 -0.0603 0.0348 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 0.0603 0.0348 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. (0.00174) BD*( 1) B 1 - H 2 ( 54.95%) 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 ( 45.05%) -0.6712* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0202 0.0000 29. (0.00174) BD*( 1) B 1 - H 3 ( 54.95%) 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 ( 45.05%) -0.6712* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 30. (0.00174) BD*( 1) B 1 - H 4 ( 54.95%) 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 ( 45.05%) -0.6712* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.56 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.56 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.56 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.56 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.56 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.56 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.56 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.56 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.56 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 1.99824 -0.43067 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99824 -0.43067 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99824 -0.43067 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68952 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54784 6. RY*( 1) B 1 0.00000 3.40583 7. RY*( 2) B 1 0.00000 0.37515 8. RY*( 3) B 1 0.00000 0.37515 9. RY*( 4) B 1 0.00000 -0.03583 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00059 12. RY*( 7) B 1 0.00000 1.39202 13. RY*( 8) B 1 0.00000 1.39202 14. RY*( 9) B 1 0.00000 2.00059 15. RY*( 10) B 1 0.00001 1.66880 16. RY*( 1) H 2 0.00013 0.75959 17. RY*( 2) H 2 0.00001 2.25902 18. RY*( 3) H 2 0.00000 2.86793 19. RY*( 4) H 2 0.00000 2.18309 20. RY*( 1) H 3 0.00013 0.75959 21. RY*( 2) H 3 0.00000 2.71623 22. RY*( 3) H 3 0.00001 2.41072 23. RY*( 4) H 3 0.00000 2.18309 24. RY*( 1) H 4 0.00013 0.75959 25. RY*( 2) H 4 0.00000 2.71623 26. RY*( 3) H 4 0.00001 2.41072 27. RY*( 4) H 4 0.00000 2.18309 28. BD*( 1) B 1 - H 2 0.00174 0.43693 29. BD*( 1) B 1 - H 3 0.00174 0.43693 30. BD*( 1) B 1 - H 4 0.00174 0.43693 ------------------------------- Total Lewis 7.99436 ( 99.9295%) Valence non-Lewis 0.00522 ( 0.0652%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.000001028 -0.000554471 0.000000000 3 1 -0.000479672 0.000278126 0.000000000 4 1 0.000480700 0.000276345 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554471 RMS 0.000277236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000554471 RMS 0.000362986 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25147 R2 0.00000 0.25147 R3 0.00000 0.00000 0.25147 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25147 0.25147 Eigenvalues --- 0.25147 RFO step: Lambda=-3.66774378D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00144346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 R2 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 R3 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-1.833872D-06 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065164 0.000000 4 H 1.192323 2.065164 2.065164 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=C03H [O(B1),SGH(H3)] New FWG=D03H [O(B1),3C2(H1)] 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260233180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1016756. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 5 cycles Convg = 0.6221D-08 -V/T = 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.000004697 0.000000000 3 1 0.000004068 -0.000002348 0.000000000 4 1 -0.000004068 -0.000002348 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000002348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004697 RMS 0.000003075 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.82D-06 DEPred=-1.83D-06 R= 9.92D-01 SS= 1.41D+00 RLast= 3.82D-03 DXNew= 5.0454D-01 1.1457D-02 Trust test= 9.92D-01 RLast= 3.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25218 R2 0.00071 0.25218 R3 0.00071 0.00071 0.25218 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25147 0.25147 Eigenvalues --- 0.25360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.30895462D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99160 0.00840 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.39D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 R2 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 R3 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.304899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065164 0.000000 4 H 1.192323 2.065164 2.065164 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161 ********************************************************************** 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 -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.39520 -0.10853 0.00000 4 2PY 0.00000 0.00000 0.10853 0.39520 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12285 -0.03374 0.00000 8 3PY 0.00000 0.00000 0.03374 0.12285 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.00597 -0.02175 0.00000 11 4YY -0.00974 0.00898 0.00597 0.02175 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02511 0.00690 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 0.16257 0.07429 0.27053 0.00000 17 2S 0.00307 0.11350 0.07736 0.28170 0.00000 18 3PX 0.00000 0.00000 0.00566 -0.00155 0.00000 19 3PY -0.00031 -0.01021 -0.00224 -0.00816 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 0.19714 -0.19960 0.00000 22 2S 0.00307 0.11350 0.20528 -0.20785 0.00000 23 3PX -0.00027 -0.00884 -0.00306 0.00728 0.00000 24 3PY 0.00016 0.00511 0.00659 0.00056 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.27143 -0.07092 0.00000 27 2S 0.00307 0.11350 -0.28264 -0.07385 0.00000 28 3PX 0.00027 0.00884 -0.00635 -0.00469 0.00000 29 3PY 0.00016 0.00511 -0.00538 0.00384 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 -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.06981 0.31068 0.06577 -0.98202 4 2PY 0.00000 -0.31068 0.06981 -0.98202 -0.06577 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57142 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.40498 1.80228 -0.08959 1.33761 8 3PY 0.00000 -1.80228 0.40498 1.33761 0.08959 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02837 0.00637 0.03328 0.00223 11 4YY 0.00874 0.02837 -0.00637 -0.03328 -0.00223 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00736 0.03275 -0.00257 0.03842 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 -0.07811 0.10807 -0.02428 -0.22017 -0.01475 17 2S -1.26385 1.87208 -0.42067 -0.10032 -0.00672 18 3PX 0.00000 0.00518 0.02305 -0.00028 0.00415 19 3PY -0.00565 0.00356 -0.00080 0.03938 0.00264 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 -0.07507 -0.08145 0.12286 -0.18330 22 2S -1.26385 -1.30035 -1.41094 0.05598 -0.08352 23 3PX -0.00489 -0.01083 0.00568 -0.01730 0.02955 24 3PY 0.00282 -0.01381 0.01521 0.01398 -0.01439 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.03301 0.10574 0.09732 0.19805 27 2S -1.26385 -0.57173 1.83161 0.04434 0.09024 28 3PX 0.00489 0.01222 0.00051 0.01321 0.03160 29 3PY 0.00282 -0.01899 -0.00784 0.01194 0.01612 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 -- 0.44414 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 -0.03365 -0.59163 0.00000 4 2PY 0.00000 0.00000 0.59163 -0.03365 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74752 0.00000 0.00000 3.38214 7 3PX 0.00000 0.00000 0.08290 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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 0.21027 17 2S 0.13219 0.19647 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 0.21027 22 2S 0.13219 0.19647 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 0.21027 27 2S 0.13219 0.19647 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 0.59340 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8257 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= -9.0171 YY= -9.0171 ZZ= -6.9774 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= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426023318024D+00 E-N=-7.542479493628D+01 KE= 2.631792908229D+01 Symmetry A1 KE= 2.486139599407D+01 Symmetry A2 KE= 3.257148691290D-32 Symmetry B1 KE= 1.456533088220D+00 Symmetry B2 KE= 2.275623808495D-29 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771401 10.797555 2 (A1')--O -0.512537 0.904876 3 (E')--O -0.350794 0.728267 4 (E')--O -0.350794 0.728267 5 (A2")--V -0.066053 0.640361 6 (A1')--V 0.168390 0.935058 7 (E')--V 0.179289 0.644594 8 (E')--V 0.179289 0.644594 9 (E')--V 0.381146 1.276271 10 (E')--V 0.381146 1.276271 11 (A2")--V 0.444136 1.575603 12 (A1')--V 0.473842 1.100126 13 (E')--V 0.903286 2.068413 14 (E')--V 0.903286 2.068413 15 (A1')--V 0.913008 2.206181 16 (E")--V 1.170852 1.998405 17 (E")--V 1.170852 1.998405 18 (A1')--V 1.576028 2.551407 19 (E')--V 1.620619 2.662744 20 (E')--V 1.620619 2.662744 21 (A2')--V 2.006181 2.767805 22 (A2")--V 2.211920 2.992405 23 (E")--V 2.392340 3.186747 24 (E")--V 2.392340 3.186747 25 (E')--V 2.552138 3.394151 26 (E')--V 2.552138 3.394151 27 (A1')--V 3.001825 4.298303 28 (E')--V 3.244881 4.546114 29 (E')--V 3.244881 4.546114 30 (A1')--V 3.462671 7.477856 Total kinetic energy from orbitals= 2.631792908229D+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 frequency1 Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40510 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10695 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01322 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01322 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89181 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73381 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73381 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 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 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * 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 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) 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. (1.99827) 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. (1.99827) 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 -0.0690 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. (0.00171) 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. (0.00171) 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. (0.00171) 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 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40510 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00288 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00288 15. RY*( 10) B 1 0.00001 1.66962 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25982 18. RY*( 3) H 2 0.00000 2.86991 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43840 29. BD*( 1) B 1 - H 3 0.00171 0.43840 30. BD*( 1) B 1 - H 4 0.00171 0.43840 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-132|FOpt|RB3LYP|6-31G(d,p)|B1H3|XL3209|07-Mar-2012|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity pop=(full,nbo)||bh3 freque ncy1||0,1|B,0.,0.,0.|H,0.,1.1923232073,0.|H,1.0325821871,-0.5961616037 ,0.|H,-1.0325821871,-0.5961616037,0.||Version=IA32W-G09RevB.01|State=1 -A1'|HF=-26.6153236|RMSD=6.221e-009|RMSF=2.348e-006|Dipole=0.,0.,0.|Qu adrupole=-0.5054685,-0.5054685,1.010937,0.,0.,0.|PG=D03H [O(B1),3C2(H1 )]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:22:00 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- bh3 frequency1 -------------- Redundant internal coordinates taken from checkpoint file: \\icfs18.cc.ic.ac.uk\xl3209\Desktop\3rdyearlab\Day1andday2\bh3'\bh3.chk Charge = 0 Multiplicity = 1 B,0,0.,0.,0. H,0,0.,1.1923232073,0. H,0,1.0325821871,-0.5961616037,0. H,0,-1.0325821871,-0.5961616037,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1923 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1923 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065164 0.000000 4 H 1.192323 2.065164 2.065164 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161 Standard basis: 6-31G(d,p) (6D, 7F) 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. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260233180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 Initial guess read from the checkpoint file: \\icfs18.cc.ic.ac.uk\xl3209\Desktop\3rdyearlab\Day1andday2\bh3'\bh3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1016756. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 1 cycles Convg = 0.1401D-09 -V/T = 2.0113 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=929335. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+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= 6.51D-02 1.13D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.79D-05 4.78D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 4.24D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 7.96D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.71D-14 9.63D-08. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (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 -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.26226 0.31493 0.00000 4 2PY 0.00000 0.00000 0.31493 -0.26226 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08153 0.09790 0.00000 8 3PY 0.00000 0.00000 0.09790 -0.08153 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 -0.01733 0.01443 0.00000 11 4YY -0.00974 0.00898 0.01733 -0.01443 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01666 -0.02001 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 0.16257 0.21558 -0.17953 0.00000 17 2S 0.00307 0.11350 0.22448 -0.18695 0.00000 18 3PX 0.00000 0.00000 0.00375 0.00451 0.00000 19 3PY -0.00031 -0.01021 -0.00650 0.00542 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 0.04769 0.27646 0.00000 22 2S 0.00307 0.11350 0.04966 0.28788 0.00000 23 3PX -0.00027 -0.00884 0.00164 -0.00772 0.00000 24 3PY 0.00016 0.00511 0.00572 0.00331 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.26327 -0.09693 0.00000 27 2S 0.00307 0.11350 -0.27414 -0.10094 0.00000 28 3PX 0.00027 0.00884 -0.00789 0.00022 0.00000 29 3PY 0.00016 0.00511 -0.00222 -0.00623 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 -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.06127 0.31247 0.47642 -0.86123 4 2PY 0.00000 -0.31247 0.06127 -0.86123 -0.47642 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57142 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.35542 1.81271 -0.64894 1.17308 8 3PY 0.00000 -1.81271 0.35542 1.17308 0.64894 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02853 0.00559 0.02918 0.01614 11 4YY 0.00874 0.02853 -0.00559 -0.02918 -0.01614 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00646 0.03294 -0.01864 0.03370 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 -0.07811 0.10870 -0.02131 -0.19309 -0.10682 17 2S -1.26385 1.88291 -0.36919 -0.08798 -0.04867 18 3PX 0.00000 0.00455 0.02318 -0.00201 0.00364 19 3PY -0.00565 0.00358 -0.00070 0.03454 0.01911 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07811 -0.07281 -0.08348 0.18905 -0.11381 22 2S -1.26385 -1.26118 -1.44606 0.08614 -0.05186 23 3PX -0.00489 -0.01098 0.00539 -0.02821 0.01941 24 3PY 0.00282 -0.01422 0.01482 0.01877 -0.00709 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07811 -0.03589 0.10479 0.00404 0.22063 27 2S -1.26385 -0.62173 1.81524 0.00184 0.10052 28 3PX 0.00489 0.01220 0.00084 -0.00145 0.03421 29 3PY 0.00282 -0.01877 -0.00835 0.00396 0.01967 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 -- 0.44414 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 0.38676 -0.44897 0.00000 4 2PY 0.00000 0.00000 -0.44897 -0.38676 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74752 0.00000 0.00000 3.38214 7 3PX 0.00000 0.00000 -0.95298 1.10627 0.00000 8 3PY 0.00000 0.00000 1.10627 0.95298 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 -0.28100 -0.24207 0.15901 11 4YY 0.00000 -0.14030 0.28100 0.24207 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095 13 4XY 0.00000 0.00000 0.27951 -0.32447 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 -0.28177 0.63915 0.55058 0.61223 17 2S 0.00000 -0.36584 -1.42224 -1.22516 -1.40625 18 3PX 0.00000 0.00000 0.03231 -0.03750 0.00000 19 3PY 0.00000 -0.00436 0.05834 0.05026 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 -0.79639 0.27823 0.61223 22 2S 0.00000 -0.36584 1.77214 -0.61911 -1.40625 23 3PX 0.00000 -0.00377 -0.07112 -0.00137 0.04612 24 3PY 0.00000 0.00218 0.02221 -0.05317 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.15724 -0.82881 0.61223 27 2S 0.00000 -0.36584 -0.34990 1.84428 -1.40625 28 3PX 0.00000 0.00377 0.01189 0.07013 -0.04612 29 3PY 0.00000 0.00218 -0.04929 0.02984 -0.02663 30 3PZ 0.01328 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 1.57603 1.62062 1.62062 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01252 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00767 -0.18674 4 2PY 0.00000 0.00000 0.00000 -0.18674 -0.00767 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.01659 -0.40407 8 3PY 0.00000 0.00000 0.00000 -0.40407 -0.01659 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.69852 0.02868 11 4YY 0.00000 0.00000 -0.42597 -0.69852 -0.02868 12 4ZZ 0.00000 0.00000 1.08899 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.03312 0.80658 14 4XZ 0.29530 0.81735 0.00000 0.00000 0.00000 15 4YZ 0.81735 -0.29530 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41366 0.74484 0.03058 17 2S 0.00000 0.00000 0.00187 -0.11369 -0.00467 18 3PX 0.00000 0.00000 0.00000 -0.01166 0.28406 19 3PY 0.00000 0.00000 0.07636 0.15166 0.00623 20 3PZ 0.21425 -0.07741 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.39891 0.62976 22 2S 0.00000 0.00000 0.00187 0.06089 -0.09613 23 3PX 0.00000 0.00000 0.06613 0.04974 0.18712 24 3PY 0.00000 0.00000 -0.03818 0.24861 0.06763 25 3PZ -0.04009 0.22425 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41366 -0.34594 -0.66034 27 2S 0.00000 0.00000 0.00187 0.05280 0.10079 28 3PX 0.00000 0.00000 -0.06613 -0.06491 0.18241 29 3PY 0.00000 0.00000 -0.03818 0.25331 -0.04702 30 3PZ -0.17416 -0.14684 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21192 2.39234 2.39234 2.55214 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 0.23310 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18559 5 2PZ 0.00000 -0.17265 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 0.37389 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.29767 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.21469 11 4YY 0.00000 0.00000 0.00000 0.00000 0.21469 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.31137 14 4XZ 0.00000 0.00000 0.37699 -0.48685 0.00000 15 4YZ 0.00000 0.00000 0.48685 0.37699 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09004 17 2S 0.00000 0.00000 0.00000 0.00000 0.36910 18 3PX 0.57797 0.00000 0.00000 0.00000 -0.63147 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.21327 20 3PZ 0.00000 0.60452 -0.66367 -0.51391 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.14296 22 2S 0.00000 0.00000 0.00000 0.00000 -0.58603 23 3PX -0.28899 0.00000 0.00000 0.00000 0.35309 24 3PY -0.50054 0.00000 0.00000 0.00000 -0.06568 25 3PZ 0.00000 0.60452 -0.11322 0.83171 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05292 27 2S 0.00000 0.00000 0.00000 0.00000 0.21694 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.26701 29 3PY 0.50054 0.00000 0.00000 0.00000 0.71318 30 3PZ 0.00000 0.60452 0.77689 -0.31780 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55214 3.00183 3.24488 3.24488 3.46267 1 1 B 1S 0.00000 -0.13588 0.00000 0.00000 -0.45576 2 2S 0.00000 1.19270 0.00000 0.00000 4.04083 3 2PX -0.18559 0.00000 -0.97088 0.09997 0.00000 4 2PY -0.23310 0.00000 0.09997 0.97088 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84632 0.00000 0.00000 0.72672 7 3PX -0.29767 0.00000 -0.18043 0.01858 0.00000 8 3PY -0.37389 0.00000 0.01858 0.18043 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.26966 0.13889 -0.09645 -0.93670 -2.35329 11 4YY 0.26966 0.13889 0.09645 0.93670 -2.35329 12 4ZZ 0.00000 -0.79561 0.00000 0.00000 -1.89165 13 4XY -0.24790 0.00000 1.08161 -0.11138 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 -0.11309 -0.24768 -0.06798 -0.66021 0.31083 17 2S 0.46359 -0.45664 -0.04009 -0.38931 -0.16883 18 3PX 0.50275 0.00000 -0.30205 0.03110 0.00000 19 3PY -0.26787 0.74033 0.11044 1.07248 -0.30178 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02143 -0.24768 0.60575 0.27123 0.31083 22 2S 0.08785 -0.45664 0.35719 0.15994 -0.16883 23 3PX 0.35516 0.64114 -0.91423 -0.24300 -0.26135 24 3PY 0.71668 -0.37016 0.38454 0.46031 0.15089 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.13452 -0.24768 -0.53777 0.38898 0.31083 27 2S -0.55144 -0.45664 -0.31710 0.22937 -0.16883 28 3PX -0.42369 -0.64114 -0.84552 0.42421 0.26135 29 3PY 0.09659 -0.37016 -0.28267 0.52901 0.15089 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 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 -0.06620 0.10804 0.00000 0.22995 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 -0.06620 0.10804 0.19914 -0.11497 0.00000 22 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 23 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 24 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 -0.19914 -0.11497 0.00000 27 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 28 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 29 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 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 0.09100 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06341 0.00000 0.07444 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 0.09100 0.06191 -0.03574 0.00000 0.00926 22 2S 0.06341 0.06446 -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 0.09100 -0.06191 -0.03574 0.00000 0.00926 27 2S 0.06341 -0.06446 -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 0.21027 17 2S 0.20081 0.19647 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04506 0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05956 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 -0.02584 -0.04506 -0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05956 -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 0.21027 22 2S 0.20081 0.19647 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 -0.02584 -0.04506 -0.00224 -0.00200 0.00000 27 2S -0.04506 -0.05956 -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 0.21027 27 2S 0.20081 0.19647 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 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15619 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 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 0.03034 0.00000 0.09266 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 0.03034 0.06949 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 0.03034 0.06949 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 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 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 0.03080 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 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 0.03080 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03460 0.01153 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 0.03080 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 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 0.21027 17 2S 0.13219 0.19647 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 0.21027 22 2S 0.13219 0.19647 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 0.21027 27 2S 0.13219 0.19647 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 0.59340 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50042 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.513680 2 H -0.171219 3 H -0.171225 4 H -0.171225 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 33.8257 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= -9.0171 YY= -9.0171 ZZ= -6.9774 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= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426023318024D+00 E-N=-7.542479492508D+01 KE= 2.631792907762D+01 Symmetry A1 KE= 2.486139599056D+01 Symmetry A2 KE= 1.427936800055D-31 Symmetry B1 KE= 1.456533087065D+00 Symmetry B2 KE= 3.693994619854D-31 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771401 10.797555 2 (A1')--O -0.512537 0.904876 3 (E')--O -0.350794 0.728267 4 (E')--O -0.350794 0.728267 5 (A2")--V -0.066053 0.640361 6 (A1')--V 0.168390 0.935058 7 (E')--V 0.179289 0.644594 8 (E')--V 0.179289 0.644594 9 (E')--V 0.381146 1.276271 10 (E')--V 0.381146 1.276271 11 (A2")--V 0.444136 1.575603 12 (A1')--V 0.473842 1.100126 13 (E')--V 0.903286 2.068413 14 (E')--V 0.903286 2.068413 15 (A1')--V 0.913008 2.206181 16 (E")--V 1.170852 1.998405 17 (E")--V 1.170852 1.998405 18 (A1')--V 1.576028 2.551407 19 (E')--V 1.620619 2.662744 20 (E')--V 1.620619 2.662744 21 (A2')--V 2.006181 2.767805 22 (A2")--V 2.211920 2.992405 23 (E")--V 2.392340 3.186747 24 (E")--V 2.392340 3.186747 25 (E')--V 2.552138 3.394151 26 (E')--V 2.552138 3.394151 27 (A1')--V 3.001825 4.298303 28 (E')--V 3.244881 4.546114 29 (E')--V 3.244881 4.546114 30 (A1')--V 3.462671 7.477856 Total kinetic energy from orbitals= 2.631792907762D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.730 0.000 18.730 0.000 0.000 10.593 ******************************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 frequency1 Storage needed: 2904 in NPA, 3721 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98292 -0.10396 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40510 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10695 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01322 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01322 15 B 1 dz2 Ryd( 3d) 0.00060 1.67361 16 H 2 S Val( 1S) 1.09852 -0.03979 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25982 19 H 2 py Ryd( 2p) 0.00045 2.89181 20 H 2 pz Ryd( 2p) 0.00000 2.18371 21 H 3 S Val( 1S) 1.09852 -0.03979 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73381 24 H 3 py Ryd( 2p) 0.00012 2.41782 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09852 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73381 29 H 4 py Ryd( 2p) 0.00012 2.41782 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09911 0.00000 1.09852 0.00059 1.09911 ======================================================================= * 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 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) 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. (1.99827) 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. (1.99827) 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 -0.0690 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. (0.00171) 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. (0.00171) 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. (0.00171) 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 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43089 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43089 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68893 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40510 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00288 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00288 15. RY*( 10) B 1 0.00001 1.66962 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25982 18. RY*( 3) H 2 0.00000 2.86991 19. RY*( 4) H 2 0.00000 2.18371 20. RY*( 1) H 3 0.00013 0.75929 21. RY*( 2) H 3 0.00000 2.71791 22. RY*( 3) H 3 0.00001 2.41182 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00000 2.71791 26. RY*( 3) H 4 0.00001 2.41182 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43840 29. BD*( 1) B 1 - H 3 0.00171 0.43840 30. BD*( 1) B 1 - H 4 0.00171 0.43840 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) 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 --- -0.9019 -0.7307 -0.0054 6.7710 12.2677 12.3008 Low frequencies --- 1163.0005 1213.1854 1213.1881 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 -- 1163.0005 1213.1854 1213.1881 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5478 14.0553 14.0589 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 -- 2582.2619 2715.4306 2715.4317 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9595 4.8976 4.8976 IR Inten -- 0.0000 126.3307 126.3211 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 -- 7.67471 7.67471 15.34943 X -0.38268 0.92388 0.00000 Y 0.92388 0.38268 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28561 11.28561 5.64280 Rotational constants (GHZ): 235.15423 235.15423 117.57712 Zero-point vibrational energy 69398.4 (Joules/Mol) 16.58660 (Kcal/Mol) Vibrational temperatures: 1673.30 1745.50 1745.50 3715.29 3906.89 (Kelvin) 3906.90 Zero-point correction= 0.026432 (Hartree/Particle) Thermal correction to Energy= 0.029316 Thermal correction to Enthalpy= 0.030260 Thermal correction to Gibbs Free Energy= 0.008881 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585063 Sum of electronic and thermal Free Energies= -26.606443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.396 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.822262D-04 -4.084990 -9.406036 Total V=0 0.118321D+09 8.073061 18.588910 Vib (Bot) 0.701514D-12 -12.153964 -27.985536 Vib (V=0) 0.100945D+01 0.004087 0.009410 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567288D+02 1.753803 4.038281 ***** 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 0.000004697 0.000000000 3 1 0.000004068 -0.000002348 0.000000000 4 1 -0.000004068 -0.000002348 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000002348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004697 RMS 0.000003075 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: R1 R2 R3 A1 A2 R1 0.25066 R2 0.00183 0.25066 R3 0.00183 0.00183 0.25066 A1 0.00425 0.00425 -0.00850 0.05659 A2 0.00425 -0.00850 0.00425 -0.02830 0.05659 A3 -0.00850 0.00425 0.00425 -0.02829 -0.02829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.05659 D1 0.00000 0.05137 ITU= 0 Eigenvalues --- 0.05137 0.08390 0.08390 0.24982 0.24982 Eigenvalues --- 0.25432 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.52D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R2 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 R3 2.25316 0.00000 0.00000 0.00002 0.00002 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.301153D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-132|Freq|RB3LYP|6-31G(d,p)|B1H3|XL3209|07-Mar-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| bh3 frequency1||0,1|B,0.,0.,0.|H,0.,1.1923232073,0.|H,1.0325821871,-0. 5961616037,0.|H,-1.0325821871,-0.5961616037,0.||Version=IA32W-G09RevB. 01|State=1-A1'|HF=-26.6153236|RMSD=1.401e-010|RMSF=2.348e-006|ZeroPoin t=0.0264324|Thermal=0.0293163|Dipole=0.,0.,0.|DipoleDeriv=0.5332719,0. ,0.,0.,0.53322,0.,0.,0.,0.4745483,-0.0877065,0.,0.,0.,-0.2677776,0.,0. ,0.,-0.1581719,-0.2227713,0.0779645,0.,0.0779566,-0.1327227,0.,0.,0.,- 0.1581801,-0.2227713,-0.0779645,0.,-0.0779566,-0.1327227,0.,0.,0.,-0.1 581801|Polar=15.8690339,0.,15.869127,0.,0.,8.1841794|PG=D03H [O(B1),3C 2(H1)]|NImag=0||0.41907306,0.,0.41907293,0.,0.,0.12140935,-0.04035401, 0.,0.,0.03343952,0.,-0.23903123,0.,0.,0.25066489,0.,0.,-0.04047236,0., 0.,0.01349461,-0.18936073,0.08603011,0.,0.00345658,-0.00124881,0.,0.19 635854,0.08602977,-0.09002208,0.,0.01730966,-0.00581616,0.,-0.09406134 ,0.08774586,0.,0.,-0.04047043,0.,0.,0.01348887,0.,0.,0.01349461,-0.189 36073,-0.08603011,0.,0.00345658,0.00124881,0.,-0.01045253,-0.00927924, 0.,0.19635854,-0.08602977,-0.09002208,0.,-0.01730966,-0.00581616,0.,0. 00927924,0.00809295,0.,0.09406134,0.08774586,0.,0.,-0.04047043,0.,0.,0 .01348887,0.,0.,0.01348887,0.,0.,0.01349461||0.,0.,0.,0.,-0.00000470,0 .,-0.00000407,0.00000235,0.,0.00000407,0.00000235,0.|||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:22:05 2012.