Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65917/Gau-12780.inp -scrdir=/home/scan-user-1/run/65917/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 12781. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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: EM64L-G09RevC.01 23-Sep-2011 18-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2944784.cx1b/rwf ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --------------------- lm2510_BH3_MOanalysis --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19349 0. H -1.03359 -0.59675 0. H 1.03359 -0.59675 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.193490 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 (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 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= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 2 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') (A') (E') (E') 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=917024. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6059593124 A.U. after 9 cycles Convg = 0.2688D-08 -V/T = 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.76609 -0.51531 -0.35299 -0.35299 Alpha virt. eigenvalues -- -0.06816 0.16635 0.17954 0.17954 0.38583 Alpha virt. eigenvalues -- 0.38583 0.44251 0.48802 0.95315 1.00895 Alpha virt. eigenvalues -- 1.00895 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V Eigenvalues -- -6.76609 -0.51531 -0.35299 -0.35299 -0.06816 1 1 B 1S 0.99478 -0.20046 0.00000 0.00000 0.00000 2 2S 0.03636 0.34951 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.25110 0.33204 0.00000 4 2PY 0.00000 0.00000 0.33204 -0.25110 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49021 6 3S -0.02291 0.27778 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07334 0.09697 0.00000 8 3PY 0.00000 0.00000 0.09697 -0.07334 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61795 10 2 H 1S -0.00153 0.16460 0.22881 -0.17304 0.00000 11 2S 0.00474 0.11046 0.23375 -0.17677 0.00000 12 3 H 1S -0.00153 0.16460 0.03545 0.28467 0.00000 13 2S 0.00474 0.11046 0.03621 0.29082 0.00000 14 4 H 1S -0.00153 0.16460 -0.26426 -0.11164 0.00000 15 2S 0.00474 0.11046 -0.26997 -0.11405 0.00000 6 7 8 9 10 (A')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16635 0.17954 0.17954 0.38583 0.38583 1 1 B 1S -0.16981 0.00000 0.00000 0.00000 0.00000 2 2S 0.28037 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.32762 0.05934 -0.00178 -1.01760 4 2PY 0.00000 0.05934 -0.32762 -1.01760 0.00178 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.58446 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84470 0.33412 0.00247 1.41331 8 3PY 0.00000 0.33412 -1.84470 1.41331 -0.00247 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08100 -0.02064 0.11394 -0.22183 0.00039 11 2S -1.26923 -0.34900 1.92686 -0.15599 0.00027 12 3 H 1S -0.08100 -0.08836 -0.07484 0.11058 -0.19231 13 2S -1.26923 -1.49421 -1.26567 0.07776 -0.13523 14 4 H 1S -0.08100 0.10900 -0.03910 0.11125 0.19192 15 2S -1.26923 1.84321 -0.66119 0.07823 0.13495 11 12 13 14 15 (A")--V (A')--V (A')--V (E')--V (E')--V Eigenvalues -- 0.44251 0.48802 0.95315 1.00895 1.00895 1 1 B 1S 0.00000 -0.02444 0.06546 0.00000 0.00000 2 2S 0.00000 -1.72702 -1.32103 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.54949 -0.45365 4 2PY 0.00000 0.00000 0.00000 -0.45365 -0.54949 5 2PZ 1.18159 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94333 3.01499 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.91177 0.75273 8 3PY 0.00000 0.00000 0.00000 0.75273 0.91177 9 3PZ -1.12009 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29600 0.72146 0.71401 0.86486 11 2S 0.00000 -0.43494 -1.31971 -1.10607 -1.33975 12 3 H 1S 0.00000 -0.29600 0.72146 -1.10599 0.18592 13 2S 0.00000 -0.43494 -1.31971 1.71330 -0.28801 14 4 H 1S 0.00000 -0.29600 0.72146 0.39199 -1.05078 15 2S 0.00000 -0.43494 -1.31971 -0.60723 1.62776 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.06779 0.24696 3 2PX 0.00000 0.00000 0.34661 4 2PY 0.00000 0.00000 0.00000 0.34661 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15694 0.19251 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10123 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10123 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06903 0.11495 0.00000 0.23885 0.00000 11 2S -0.03486 0.07756 0.00000 0.24401 0.00000 12 3 H 1S -0.06903 0.11495 0.20685 -0.11942 0.00000 13 2S -0.03486 0.07756 0.21132 -0.12200 0.00000 14 4 H 1S -0.06903 0.11495 -0.20685 -0.11942 0.00000 15 2S -0.03486 0.07756 -0.21132 -0.12200 0.00000 6 7 8 9 10 6 3S 0.15537 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09151 0.00000 0.06976 0.00000 0.21878 11 2S 0.06115 0.00000 0.07126 0.00000 0.20449 12 3 H 1S 0.09151 0.06041 -0.03488 0.00000 -0.02810 13 2S 0.06115 0.06172 -0.03563 0.00000 -0.04773 14 4 H 1S 0.09151 -0.06041 -0.03488 0.00000 -0.02810 15 2S 0.06115 -0.06172 -0.03563 0.00000 -0.04773 11 12 13 14 15 11 2S 0.19623 12 3 H 1S -0.04773 0.21878 13 2S -0.06144 0.20449 0.19623 14 4 H 1S -0.04773 -0.02810 -0.04773 0.21878 15 2S -0.06144 -0.04773 -0.06144 0.20449 0.19623 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05955 2 2S -0.01511 0.24696 3 2PX 0.00000 0.00000 0.34661 4 2PY 0.00000 0.00000 0.00000 0.34661 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03119 0.16320 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06313 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06313 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00204 0.03221 0.00000 0.09608 0.00000 11 2S -0.00375 0.04073 0.00000 0.08845 0.00000 12 3 H 1S -0.00204 0.03221 0.07206 0.02402 0.00000 13 2S -0.00375 0.04073 0.06634 0.02211 0.00000 14 4 H 1S -0.00204 0.03221 0.07206 0.02402 0.00000 15 2S -0.00375 0.04073 0.06634 0.02211 0.00000 6 7 8 9 10 6 3S 0.15537 7 3PX 0.00000 0.02956 8 3PY 0.00000 0.00000 0.02956 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00000 0.03208 0.00000 0.21878 11 2S 0.04216 0.00000 0.04418 0.00000 0.13462 12 3 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 13 2S 0.04216 0.03314 0.01105 0.00000 -0.00425 14 4 H 1S 0.03094 0.02406 0.00802 0.00000 -0.00014 15 2S 0.04216 0.03314 0.01105 0.00000 -0.00425 11 12 13 14 15 11 2S 0.19623 12 3 H 1S -0.00425 0.21878 13 2S -0.01795 0.13462 0.19623 14 4 H 1S -0.00425 -0.00014 -0.00425 0.21878 15 2S -0.01795 -0.00425 -0.01795 0.13462 0.19623 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61387 3 2PX 0.68654 4 2PY 0.68654 5 2PZ 0.00000 6 3S 0.50667 7 3PX 0.20708 8 3PY 0.20708 9 3PZ 0.00000 10 2 H 1S 0.53388 11 2S 0.49823 12 3 H 1S 0.53388 13 2S 0.49823 14 4 H 1S 0.53388 15 2S 0.49823 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700562 0.401041 0.401041 0.401041 2 H 0.401041 0.684242 -0.026589 -0.026589 3 H 0.401041 -0.026589 0.684242 -0.026589 4 H 0.401041 -0.026589 -0.026589 0.684242 Mulliken atomic charges: 1 1 B 0.096314 2 H -0.032105 3 H -0.032105 4 H -0.032105 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): = 33.9995 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= -9.1036 YY= -9.1036 ZZ= -6.9980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0049 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0049 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7930 YYYY= -22.7930 ZZZZ= -6.5967 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5977 XXZZ= -5.0611 YYZZ= -5.0611 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.551025095696D+01 KE= 2.643897402316D+01 Symmetry A' KE= 2.643897402316D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.766091 10.848634 2 (A')--O -0.515310 0.913157 3 (E')--O -0.352995 0.728848 4 (E')--O -0.352995 0.728848 5 (A")--V -0.068159 0.644489 6 (A')--V 0.166347 0.956225 7 (E')--V 0.179539 0.642411 8 (E')--V 0.179539 0.642411 9 (E')--V 0.385831 1.291478 10 (E')--V 0.385831 1.291478 11 (A")--V 0.442508 1.580261 12 (A')--V 0.488024 1.162915 13 (A')--V 0.953148 2.405613 14 (E')--V 1.008953 2.445473 15 (E')--V 1.008953 2.445473 Total kinetic energy from orbitals= 2.643897402316D+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: lm2510_BH3_MOanalysis Storage needed: 789 in NPA, 970 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68394 2 B 1 S Val( 2S) 0.98355 -0.10265 3 B 1 S Ryd( 3S) 0.00000 0.53915 4 B 1 px Val( 2p) 0.86938 0.09850 5 B 1 px Ryd( 3p) 0.00000 0.37512 6 B 1 py Val( 2p) 0.86938 0.09850 7 B 1 py Ryd( 3p) 0.00000 0.37512 8 B 1 pz Val( 2p) 0.00000 -0.04064 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09256 -0.04345 11 H 2 S Ryd( 2S) 0.00015 0.73311 12 H 3 S Val( 1S) 1.09256 -0.04345 13 H 3 S Ryd( 2S) 0.00015 0.73311 14 H 4 S Val( 1S) 1.09256 -0.04345 15 H 4 S Ryd( 2S) 0.00015 0.73311 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27816 1.99954 2.72230 0.00000 4.72184 H 2 -0.09272 0.00000 1.09256 0.00015 1.09272 H 3 -0.09272 0.00000 1.09256 0.00015 1.09272 H 4 -0.09272 0.00000 1.09256 0.00015 1.09272 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.99516 0.00484 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99562 ( 99.927% of 6) ================== ============================ Total Lewis 7.99516 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00437 ( 0.055% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00484 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99854) BD ( 1) B 1 - H 2 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 2 s(100.00%) 1.0000 0.0001 2. (1.99854) BD ( 1) B 1 - H 3 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 3 s(100.00%) 1.0000 0.0001 3. (1.99854) BD ( 1) B 1 - H 4 ( 45.36%) 0.6735* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.64%) 0.7392* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(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. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00146) BD*( 1) B 1 - H 2 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 2 s(100.00%) 1.0000 0.0001 14. (0.00146) BD*( 1) B 1 - H 3 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 3 s(100.00%) 1.0000 0.0001 15. (0.00146) BD*( 1) B 1 - H 4 ( 54.64%) 0.7392* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.36%) -0.6735* H 4 s(100.00%) 1.0000 0.0001 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99854 -0.43328 2. BD ( 1) B 1 - H 3 1.99854 -0.43328 3. BD ( 1) B 1 - H 4 1.99854 -0.43328 4. CR ( 1) B 1 1.99954 -6.68393 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53915 6. RY*( 1) B 1 0.00000 0.37512 7. RY*( 2) B 1 0.00000 0.37512 8. RY*( 3) B 1 0.00000 -0.04064 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73308 11. RY*( 1) H 3 0.00015 0.73308 12. RY*( 1) H 4 0.00015 0.73308 13. BD*( 1) B 1 - H 2 0.00146 0.42130 14. BD*( 1) B 1 - H 3 0.00146 0.42130 15. BD*( 1) B 1 - H 4 0.00146 0.42130 ------------------------------- Total Lewis 7.99516 ( 99.9396%) Valence non-Lewis 0.00437 ( 0.0547%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G\B1H3\SCAN-USER-1\18-Nov-2012\0\\# b3lyp/6-31g pop=(nbo,full) geom=connectivity\\lm2510_BH3_MOanalysis\\0 ,1\B,0,0.,0.,0.\H,0,0.,1.19349,0.\H,0,-1.033592,-0.596745,0.\H,0,1.033 592,-0.596745,0.\\Version=EM64L-G09RevC.01\State=1-A'\HF=-26.6059593\R MSD=2.688e-09\Dipole=0.,0.,0.\Quadrupole=-0.5218314,-0.5218314,1.04366 27,0.,0.,0.\PG=C03H [O(B1),SGH(H3)]\\@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 01:47:37 2012.