Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87083/Gau-27296.inp" -scrdir="/home/scan-user-1/run/87083/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27297. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6405551.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=1,40=1/1,7; 99/5=1,9=1/99; ---------------------- BH3 Molecular Orbitals ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.61073 1.0268 0. H -1.19435 0.01559 0. H 0.58361 -1.04253 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 0.610733 1.026797 0.000000 3 1 0 -1.194346 0.015589 0.000000 4 1 0 0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194675 0.000000 3 H 1.194447 2.069022 0.000000 4 H 1.194795 2.069506 2.068999 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 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 0.000029 0.000000 2 1 0 -0.610733 1.026797 0.000000 3 1 0 1.194346 0.015589 0.000000 4 1 0 -0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3182673 234.1686091 117.1217071 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116279924 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 3.87D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6059571597 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.76645 -0.51514 -0.35290 -0.35287 Alpha virt. eigenvalues -- -0.06821 0.16584 0.17923 0.17927 0.38600 Alpha virt. eigenvalues -- 0.38604 0.44241 0.48836 0.95214 1.00797 Alpha virt. eigenvalues -- 1.00808 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.76645 -0.51514 -0.35290 -0.35287 -0.06821 1 1 B 1S 0.99478 -0.20040 -0.00002 0.00003 0.00000 2 2S 0.03634 0.34948 0.00003 -0.00005 0.00000 3 2PX 0.00000 0.00012 -0.27540 0.31194 0.00000 4 2PY 0.00000 0.00002 0.31192 0.27537 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49028 6 3S -0.02289 0.27817 0.00006 -0.00012 0.00000 7 3PX 0.00000 0.00001 -0.08052 0.09122 0.00000 8 3PY 0.00000 0.00000 0.09122 0.08055 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61789 10 2 H 1S -0.00153 0.16448 0.28182 0.05315 0.00000 11 2S 0.00473 0.11050 0.28821 0.05436 0.00000 12 3 H 1S -0.00153 0.16458 -0.18697 0.21744 0.00000 13 2S 0.00473 0.11054 -0.19118 0.22235 0.00000 14 4 H 1S -0.00153 0.16444 -0.09482 -0.27068 0.00000 15 2S 0.00473 0.11047 -0.09696 -0.27684 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.16584 0.17923 0.17927 0.38600 0.38604 1 1 B 1S -0.16994 -0.00058 -0.00045 -0.00002 0.00000 2 2S 0.28034 0.00099 0.00078 -0.00056 -0.00045 3 2PX -0.00152 0.24266 0.22912 -0.99448 -0.21808 4 2PY -0.00020 0.22927 -0.24278 0.21804 -0.99454 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57714 0.01001 0.00745 0.00109 0.00065 7 3PX -0.00753 1.36013 1.28472 1.38268 0.30313 8 3PY -0.00083 1.28437 -1.36053 -0.30339 1.38352 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08156 -0.02551 0.11283 0.15135 -0.16186 11 2S -1.26961 -0.43139 1.90386 0.10837 -0.11648 12 3 H 1S -0.08078 -0.08553 -0.07860 -0.21597 -0.05038 13 2S -1.25830 -1.44310 -1.32696 -0.15449 -0.03597 14 4 H 1S -0.08163 0.11028 -0.03477 0.06423 0.21197 15 2S -1.27082 1.85998 -0.58792 0.04569 0.15239 11 12 13 14 15 V V V V V Eigenvalues -- 0.44241 0.48836 0.95214 1.00797 1.00808 1 1 B 1S 0.00000 -0.02441 0.06533 0.00010 -0.00013 2 2S 0.00000 -1.72790 -1.31981 -0.00191 0.00269 3 2PX 0.00000 0.00056 0.00139 -0.26770 0.65850 4 2PY 0.00000 0.00024 0.00032 -0.65825 -0.26775 5 2PZ 1.18156 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94060 3.01118 0.00439 -0.00621 7 3PX 0.00000 -0.00021 -0.00231 0.44456 -1.09350 8 3PY 0.00000 -0.00046 -0.00061 1.09332 0.44471 9 3PZ -1.12012 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29616 0.72189 0.67758 0.89255 11 2S 0.00000 -0.43346 -1.31986 -1.04932 -1.38149 12 3 H 1S 0.00000 -0.29602 0.71856 0.43688 -1.03440 13 2S 0.00000 -0.43407 -1.31492 -0.67671 1.60202 14 4 H 1S 0.00000 -0.29623 0.72279 -1.11149 0.13754 15 2S 0.00000 -0.43373 -1.32122 1.72047 -0.21253 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05950 2 2S -0.06776 0.24692 3 2PX -0.00002 0.00004 0.34630 4 2PY -0.00001 0.00001 -0.00001 0.34624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15702 0.19277 -0.00004 -0.00001 0.00000 7 3PX 0.00000 -0.00001 0.10126 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10127 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06897 0.11487 -0.12203 0.20509 0.00000 11 2S -0.03489 0.07759 -0.12481 0.20974 0.00000 12 3 H 1S -0.06898 0.11489 0.23868 0.00312 0.00000 13 2S -0.03487 0.07758 0.24405 0.00320 0.00000 14 4 H 1S -0.06896 0.11485 -0.11660 -0.20821 0.00000 15 2S -0.03488 0.07758 -0.11928 -0.21295 0.00000 6 7 8 9 10 6 3S 0.15581 7 3PX -0.00003 0.02961 8 3PY -0.00001 0.00001 0.02962 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09160 -0.03568 0.05998 0.00000 0.21862 11 2S 0.06128 -0.03649 0.06134 0.00000 0.20456 12 3 H 1S 0.09156 0.06978 0.00092 0.00000 -0.02812 13 2S 0.06121 0.07136 0.00094 0.00000 -0.04777 14 4 H 1S 0.09161 -0.03411 -0.06091 0.00000 -0.02812 15 2S 0.06130 -0.03489 -0.06229 0.00000 -0.04776 11 12 13 14 15 11 2S 0.19650 12 3 H 1S -0.04778 0.21865 13 2S -0.06155 0.20456 0.19647 14 4 H 1S -0.04775 -0.02812 -0.04777 0.21860 15 2S -0.06153 -0.04778 -0.06157 0.20457 0.19654 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05950 2 2S -0.01510 0.24692 3 2PX 0.00000 0.00000 0.34630 4 2PY 0.00000 0.00000 0.00000 0.34624 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03120 0.16343 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06315 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06316 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00202 0.03211 0.02505 0.07079 0.00000 11 2S -0.00374 0.04070 0.02313 0.06533 0.00000 12 3 H 1S -0.00203 0.03213 0.09587 0.00002 0.00000 13 2S -0.00374 0.04070 0.08845 0.00002 0.00000 14 4 H 1S -0.00202 0.03210 0.02287 0.07295 0.00000 15 2S -0.00374 0.04069 0.02112 0.06735 0.00000 6 7 8 9 10 6 3S 0.15581 7 3PX 0.00000 0.02961 8 3PY 0.00000 0.00000 0.02962 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03093 0.00839 0.02370 0.00000 0.21862 11 2S 0.04222 0.01157 0.03269 0.00000 0.13466 12 3 H 1S 0.03092 0.03209 0.00001 0.00000 -0.00014 13 2S 0.04217 0.04424 0.00001 0.00000 -0.00424 14 4 H 1S 0.03093 0.00766 0.02444 0.00000 -0.00014 15 2S 0.04223 0.01057 0.03371 0.00000 -0.00423 11 12 13 14 15 11 2S 0.19650 12 3 H 1S -0.00424 0.21865 13 2S -0.01794 0.13466 0.19647 14 4 H 1S -0.00423 -0.00014 -0.00424 0.21860 15 2S -0.01792 -0.00424 -0.01795 0.13467 0.19654 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61368 3 2PX 0.68594 4 2PY 0.68584 5 2PZ 0.00000 6 3S 0.50744 7 3PX 0.20728 8 3PY 0.20733 9 3PZ 0.00000 10 2 H 1S 0.53347 11 2S 0.49873 12 3 H 1S 0.53356 13 2S 0.49861 14 4 H 1S 0.53343 15 2S 0.49878 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700872 0.400848 0.400861 0.400837 2 H 0.400848 0.684437 -0.026559 -0.026530 3 H 0.400861 -0.026559 0.684434 -0.026565 4 H 0.400837 -0.026530 -0.026565 0.684474 Mulliken charges: 1 1 B 0.096583 2 H -0.032196 3 H -0.032170 4 H -0.032216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.0384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1079 YY= -9.1077 ZZ= -7.0023 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7020 YY= -0.7017 ZZ= 1.4037 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= 0.0006 ZZZ= 0.0000 XYY= 0.0046 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0005 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8282 YYYY= -22.8364 ZZZZ= -6.6042 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6108 XXZZ= -5.0687 YYZZ= -5.0704 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411627992411D+00 E-N=-7.549313992215D+01 KE= 2.643550941209D+01 Symmetry A' KE= 2.643550941209D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.766449 10.848700 2 O -0.515140 0.912560 3 O -0.352901 0.728258 4 O -0.352871 0.728236 5 V -0.068212 0.644566 6 V 0.165840 0.956910 7 V 0.179233 0.643119 8 V 0.179268 0.643097 9 V 0.385996 1.292026 10 V 0.386043 1.292089 11 V 0.442410 1.580184 12 V 0.488361 1.163582 13 V 0.952137 2.403169 14 V 1.007971 2.443061 15 V 1.008080 2.443343 Total kinetic energy from orbitals= 2.643550941209D+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 Molecular Orbitals 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 -6.68450 2 B 1 S Val( 2S) 0.98429 -0.10363 3 B 1 S Ryd( 3S) 0.00000 0.53940 4 B 1 px Val( 2p) 0.86918 0.09786 5 B 1 px Ryd( 3p) 0.00000 0.37525 6 B 1 py Val( 2p) 0.86916 0.09782 7 B 1 py Ryd( 3p) 0.00000 0.37524 8 B 1 pz Val( 2p) 0.00000 -0.04079 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09245 -0.04397 11 H 2 S Ryd( 2S) 0.00015 0.73333 12 H 3 S Val( 1S) 1.09247 -0.04387 13 H 3 S Ryd( 2S) 0.00015 0.73324 14 H 4 S Val( 1S) 1.09245 -0.04401 15 H 4 S Ryd( 2S) 0.00015 0.73339 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27783 1.99954 2.72263 0.00000 4.72217 H 2 -0.09260 0.00000 1.09245 0.00015 1.09260 H 3 -0.09263 0.00000 1.09247 0.00015 1.09263 H 4 -0.09260 0.00000 1.09245 0.00015 1.09260 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9771% 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 7.99509 0.00491 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99555 ( 99.926% of 6) ================== ============================ Total Lewis 7.99509 ( 99.939% of 8) ----------------------------------------------------- Valence non-Lewis 0.00445 ( 0.056% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00491 ( 0.061% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) B 1 - H 2 ( 45.37%) 0.6736* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.4175 0.0000 0.7017 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* H 2 s(100.00%) 1.0000 0.0001 2. (1.99852) BD ( 1) B 1 - H 3 ( 45.37%) 0.6736* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.8164 0.0000 0.0107 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* H 3 s(100.00%) 1.0000 0.0001 3. (1.99852) BD ( 1) B 1 - H 4 ( 45.37%) 0.6736* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.3989 0.0000 -0.7124 0.0000 0.0000 0.0000 ( 54.63%) 0.7391* 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. (0.00148) BD*( 1) B 1 - H 2 ( 54.63%) 0.7391* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.4175 0.0000 0.7017 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* H 2 s(100.00%) 1.0000 0.0001 14. (0.00148) BD*( 1) B 1 - H 3 ( 54.63%) 0.7391* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.8164 0.0000 0.0107 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* H 3 s(100.00%) 1.0000 0.0001 15. (0.00148) BD*( 1) B 1 - H 4 ( 54.63%) 0.7391* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.3989 0.0000 -0.7124 0.0000 0.0000 0.0000 ( 45.37%) -0.6736* 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 0.69 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 0.69 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 1.99852 -0.43307 2. BD ( 1) B 1 - H 3 1.99852 -0.43312 3. BD ( 1) B 1 - H 4 1.99852 -0.43303 4. CR ( 1) B 1 1.99954 -6.68449 11(v),10(v),12(v) 5. LP*( 1) B 1 0.00000 0.53940 6. RY*( 1) B 1 0.00000 0.37524 7. RY*( 2) B 1 0.00000 0.37525 8. RY*( 3) B 1 0.00000 -0.04079 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73331 11. RY*( 1) H 3 0.00015 0.73322 12. RY*( 1) H 4 0.00015 0.73337 13. BD*( 1) B 1 - H 2 0.00148 0.41978 14. BD*( 1) B 1 - H 3 0.00148 0.42009 15. BD*( 1) B 1 - H 4 0.00148 0.41963 ------------------------------- Total Lewis 7.99509 ( 99.9387%) Valence non-Lewis 0.00445 ( 0.0556%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\6-31G\B1H3\SCAN-USER-1\30-Jan-2014\0\\# b3lyp/6-31g pop=(nbo,full) geom=connectivity\\BH3 Molecular Orbitals\\ 0,1\B,0,0.,0.000029,0.\H,0,0.610733,1.026797,0.\H,0,-1.194346,0.015589 ,0.\H,0,0.583613,-1.042531,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF= -26.6059572\RMSD=4.730e-10\Dipole=-0.0001087,0.0000772,0.\Quadrupole=- 0.521901,-0.5217235,1.0436244,0.0001297,0.,0.\PG=CS [SG(B1H3)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 13:58:23 2014.