Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101933/Gau-3974.inp" -scrdir="/home/scan-user-1/run/101933/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3975. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8276330.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-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 Energy MO ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H 0.58636 -1.03864 0. H 0.60601 1.02722 0. H -1.19238 0.01127 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 0.586362 -1.038643 0.000000 3 1 0 0.606014 1.027224 0.000000 4 1 0 -1.192376 0.011275 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192753 0.000000 3 H 1.192637 2.065960 0.000000 4 H 1.192429 2.065487 2.065517 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 -0.586362 -1.038643 0.000000 3 1 0 -0.606014 1.027224 0.000000 4 1 0 1.192376 0.011275 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1122410 234.9729878 117.5212969 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242605082 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= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A") (A") (A') (A') (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=993763. 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) = -26.6153234988 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0113 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16827 0.17921 0.17924 0.38117 Alpha virt. eigenvalues -- 0.38120 0.44411 0.47392 0.90313 0.90320 Alpha virt. eigenvalues -- 0.91282 1.17084 1.17087 1.57580 1.62013 Alpha virt. eigenvalues -- 1.62052 2.00619 2.21177 2.39200 2.39212 Alpha virt. eigenvalues -- 2.55150 2.55181 3.00121 3.24405 3.24443 Alpha virt. eigenvalues -- 3.46291 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77149 -0.51249 -0.35078 -0.35075 -0.06607 1 1 B 1S 0.99266 -0.19933 -0.00002 0.00003 0.00000 2 2S 0.05461 0.33253 0.00003 -0.00004 0.00000 3 2PX 0.00000 0.00010 -0.27483 0.30398 0.00000 4 2PY 0.00000 0.00002 0.30396 0.27480 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48412 6 3S -0.01701 0.27990 0.00006 -0.00010 0.00000 7 3PX 0.00000 0.00001 -0.08544 0.09453 0.00000 8 3PY 0.00000 0.00000 0.09452 0.08547 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 -0.01464 0.01716 0.00000 11 4YY -0.00974 0.00899 0.01465 -0.01716 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.01980 -0.01690 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16249 -0.08867 -0.26616 0.00000 17 2S 0.00307 0.11348 -0.09235 -0.27725 0.00000 18 3PX 0.00015 0.00502 -0.00616 -0.00233 0.00000 19 3PY 0.00027 0.00889 0.00040 -0.00790 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16253 0.27484 0.05624 0.00000 22 2S 0.00307 0.11351 0.28625 0.05857 0.00000 23 3PX 0.00016 0.00519 0.00320 0.00581 0.00000 24 3PY -0.00027 -0.00879 -0.00774 0.00146 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16262 -0.18614 0.20985 0.00000 27 2S 0.00307 0.11355 -0.19385 0.21855 0.00000 28 3PX -0.00031 -0.01021 0.00557 -0.00637 0.00000 29 3PY 0.00000 -0.00010 0.00444 0.00383 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16827 0.17921 0.17924 0.38117 0.38120 1 1 B 1S -0.16533 -0.00063 -0.00051 -0.00001 0.00000 2 2S 0.24496 0.00094 0.00078 -0.00041 -0.00040 3 2PX -0.00163 0.23152 0.21882 -0.94951 -0.25942 4 2PY -0.00018 0.21895 -0.23162 0.25938 -0.94955 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56958 0.01085 0.00845 0.00082 0.00057 7 3PX -0.00848 1.34157 1.26845 1.29345 0.35332 8 3PY -0.00075 1.26811 -1.34198 -0.35358 1.29417 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00887 -0.02164 -0.01932 -0.03196 -0.00974 11 4YY 0.00858 0.02172 0.01939 0.03191 0.00969 12 4ZZ 0.02881 0.00011 0.00009 0.00001 0.00000 13 4XY -0.00001 0.02235 -0.02503 -0.01122 0.03690 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 -0.07850 0.10559 -0.03286 0.05393 0.21381 17 2S -1.26808 1.82700 -0.57001 0.02440 0.09842 18 3PX 0.00270 0.00436 0.02020 0.00829 0.01793 19 3PY 0.00499 -0.00645 -0.01014 0.00643 0.03387 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07844 -0.02488 0.10778 0.15813 -0.15383 22 2S -1.26700 -0.43148 1.86595 0.07242 -0.07093 23 3PX 0.00279 0.02026 0.00272 0.01690 -0.01140 24 3PY -0.00493 0.01099 0.00572 -0.02292 0.02523 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07761 -0.08152 -0.07554 -0.21237 -0.06024 27 2S -1.25420 -1.41129 -1.30846 -0.09710 -0.02748 28 3PX -0.00563 -0.00285 -0.00233 0.03799 0.01073 29 3PY -0.00006 0.01604 -0.01735 -0.00078 0.00412 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44411 0.47392 0.90313 0.90320 0.91282 1 1 B 1S 0.00000 -0.03926 -0.00036 -0.00032 0.05071 2 2S 0.00000 -1.49877 0.01019 0.00884 -1.40804 3 2PX 0.00000 0.00043 -0.40923 -0.42847 -0.00576 4 2PY 0.00000 0.00021 -0.42844 0.40929 -0.00053 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74687 -0.02405 -0.02096 3.38087 7 3PX 0.00000 -0.00014 1.00803 1.05552 0.01440 8 3PY 0.00000 -0.00044 1.05540 -1.00833 0.00131 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.26250 0.25974 0.16251 11 4YY 0.00000 -0.14034 -0.26472 -0.26166 0.15530 12 4ZZ 0.00000 0.04426 0.00182 0.00158 -0.26073 13 4XY 0.00000 0.00000 -0.30092 0.30435 -0.00033 14 4XZ 0.00001 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 -0.28194 -0.82238 0.20370 0.60765 17 2S 0.00000 -0.36555 1.82903 -0.45270 -1.39535 18 3PX 0.00000 0.00211 0.02620 -0.05087 -0.02628 19 3PY 0.00000 0.00372 0.07114 0.00741 -0.04571 20 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28185 0.22491 -0.81588 0.60880 22 2S 0.00000 -0.36528 -0.49990 1.81488 -1.39809 23 3PX 0.00000 0.00219 -0.05141 0.02617 -0.02725 24 3PY 0.00000 -0.00371 -0.00652 -0.07083 0.04530 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28171 0.58404 0.60068 0.62028 27 2S 0.00000 -0.36589 -1.29896 -1.33603 -1.42412 28 3PX 0.00000 -0.00436 0.05362 0.05448 0.05396 29 3PY 0.00000 -0.00005 -0.03494 0.03503 0.00047 30 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17087 1.57580 1.62013 1.62052 1 1 B 1S 0.00000 0.00000 0.06773 0.00009 0.00016 2 2S 0.00000 0.00000 -0.01202 -0.00015 -0.00026 3 2PX 0.00000 0.00000 0.00019 0.00509 -0.18642 4 2PY 0.00000 0.00000 0.00016 -0.18624 -0.00499 5 2PZ 0.00001 -0.00006 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57341 -0.00052 -0.00115 7 3PX 0.00000 0.00000 0.00070 0.01101 -0.40435 8 3PY 0.00000 0.00000 0.00053 -0.40462 -0.01087 9 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42455 -0.00148 -0.70007 11 4YY 0.00000 0.00000 -0.42733 0.00055 0.69833 12 4ZZ 0.00000 0.00000 1.08889 0.00123 0.00227 13 4XY 0.00000 0.00000 -0.00091 0.80733 -0.00120 14 4XZ -0.42967 0.75546 0.00000 0.00000 0.00000 15 4YZ 0.75546 0.42969 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41483 -0.63808 -0.38298 17 2S 0.00000 0.00000 0.00164 0.09724 0.05868 18 3PX 0.00000 0.00000 -0.03802 -0.06368 0.25049 19 3PY 0.00000 0.00000 -0.06660 0.18519 -0.05178 20 3PZ -0.11707 -0.19545 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41338 0.65223 -0.36038 22 2S 0.00000 0.00000 0.00182 -0.09927 0.05510 23 3PX 0.00000 0.00000 -0.03937 0.05125 0.25152 24 3PY 0.00000 0.00000 0.06545 0.18442 0.06315 25 3PZ 0.22779 -0.00362 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41209 -0.01256 0.74607 27 2S 0.00000 0.00000 0.00219 0.00187 -0.11371 28 3PX 0.00000 0.00000 0.07607 -0.00524 0.15186 29 3PY 0.00000 0.00000 0.00043 0.28396 0.00633 30 3PZ -0.11075 0.19909 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00619 2.21177 2.39200 2.39212 2.55150 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 2 2S 0.00000 0.00000 0.00000 0.00000 0.00038 3 2PX 0.00003 0.00000 0.00000 0.00000 -0.29644 4 2PY -0.00005 0.00000 0.00000 0.00000 -0.02425 5 2PZ 0.00000 -0.17237 0.00018 0.00017 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00014 7 3PX -0.00013 0.00000 0.00000 0.00000 -0.47639 8 3PY 0.00003 0.00000 0.00000 0.00000 -0.03881 9 3PZ 0.00000 -0.20030 0.00006 0.00010 0.00000 10 4XX -0.00008 0.00000 0.00000 0.00000 0.34411 11 4YY 0.00008 0.00000 0.00000 0.00000 -0.34391 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00030 13 4XY 0.00003 0.00000 0.00000 0.00000 -0.02097 14 4XZ 0.00000 0.00028 0.33178 0.51848 0.00000 15 4YZ 0.00000 0.00002 0.51836 -0.33181 0.00000 16 2 H 1S -0.00016 0.00000 0.00000 0.00000 0.08108 17 2S 0.00014 0.00000 0.00000 0.00000 -0.33239 18 3PX 0.50344 0.00000 0.00000 0.00000 0.48731 19 3PY -0.28403 0.00000 0.00000 0.00000 -0.49590 20 3PZ 0.00000 0.60481 0.83771 -0.04668 0.00000 21 3 H 1S 0.00008 0.00000 0.00000 0.00000 0.06314 22 2S -0.00016 0.00000 0.00000 0.00000 -0.25877 23 3PX -0.49773 0.00000 0.00000 0.00000 0.54945 24 3PY -0.29353 0.00000 0.00000 0.00000 0.49789 25 3PZ 0.00000 0.60476 -0.37914 0.74855 0.00000 26 4 H 1S 0.00008 0.00000 0.00000 0.00000 -0.14435 27 2S 0.00002 0.00000 0.00000 0.00000 0.59077 28 3PX -0.00540 0.00000 0.00000 0.00000 -0.34145 29 3PY 0.57803 0.00000 0.00000 0.00000 0.05470 30 3PZ 0.00000 0.60392 -0.45940 -0.70296 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55181 3.00121 3.24405 3.24443 3.46291 1 1 B 1S -0.00003 -0.13622 0.00004 0.00032 -0.45566 2 2S 0.00010 1.19389 -0.00064 -0.00191 4.04063 3 2PX 0.02415 0.00000 -0.01112 0.97538 0.00053 4 2PY -0.29682 -0.00041 -0.97465 -0.01139 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00002 0.84706 -0.00031 -0.00035 0.72574 7 3PX 0.03892 0.00012 -0.00211 0.18163 0.00025 8 3PY -0.47653 -0.00018 -0.18165 -0.00209 0.00004 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.01838 0.13664 -0.03800 0.94252 -2.35253 11 4YY 0.01812 0.13821 0.03749 -0.93858 -2.35402 12 4ZZ -0.00010 -0.79658 0.00037 0.00096 -1.89133 13 4XY -0.39710 0.00039 1.08570 0.04346 0.00009 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 0.11952 -0.24737 -0.58028 0.31881 0.31076 17 2S -0.49044 -0.45690 -0.34283 0.18848 -0.16812 18 3PX -0.53356 -0.36450 -0.33669 0.48629 0.14903 19 3PY -0.02424 -0.64472 -0.89401 0.32093 0.26345 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12994 -0.24701 0.56693 0.34304 0.31089 22 2S 0.53312 -0.45648 0.33501 0.20279 -0.16825 23 3PX 0.45999 -0.37635 0.33306 0.50694 0.15394 24 3PY -0.08638 0.63682 -0.87431 -0.34863 -0.26051 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.01040 -0.24685 0.01419 -0.66356 0.31033 27 2S -0.04257 -0.45688 0.00842 -0.39153 -0.16880 28 3PX 0.01687 0.73957 -0.02025 1.07856 -0.30135 29 3PY 0.80528 0.00689 -0.30371 0.00375 -0.00289 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX -0.00002 0.00003 0.33588 4 2PY -0.00001 0.00001 -0.00001 0.33582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14535 0.18429 -0.00004 -0.00001 0.00000 7 3PX 0.00000 -0.00001 0.10443 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.01848 0.00053 0.00000 11 4YY -0.02292 0.00492 -0.01848 -0.00053 0.00000 12 4ZZ -0.01480 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00061 -0.02133 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 -0.06617 0.10800 -0.11305 -0.20018 0.00000 17 2S -0.03916 0.07582 -0.11777 -0.20851 0.00000 18 3PX -0.00170 0.00335 0.00197 -0.00502 0.00000 19 3PY -0.00300 0.00594 -0.00502 -0.00410 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06619 0.10803 -0.11684 0.19800 0.00000 22 2S -0.03916 0.07583 -0.12171 0.20622 0.00000 23 3PX -0.00175 0.00347 0.00177 0.00514 0.00000 24 3PY 0.00297 -0.00588 0.00514 -0.00390 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10805 0.22993 0.00218 0.00000 27 2S -0.03915 0.07583 0.23945 0.00227 0.00000 28 3PX 0.00345 -0.00683 -0.00694 -0.00011 0.00000 29 3PY 0.00003 -0.00006 -0.00011 0.00480 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX -0.00002 0.03247 8 3PY -0.00001 0.00001 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00575 0.00016 0.00000 0.00137 11 4YY 0.00537 -0.00575 -0.00017 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00019 -0.00663 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 0.09103 -0.03517 -0.06226 0.00000 -0.00360 17 2S 0.06347 -0.03663 -0.06485 0.00000 -0.00483 18 3PX 0.00280 0.00061 -0.00156 0.00000 0.00019 19 3PY 0.00497 -0.00156 -0.00127 0.00000 -0.00013 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09103 -0.03633 0.06157 0.00000 -0.00318 22 2S 0.06346 -0.03784 0.06412 0.00000 -0.00439 23 3PX 0.00290 0.00055 0.00160 0.00000 0.00020 24 3PY -0.00491 0.00160 -0.00121 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09099 0.07148 0.00068 0.00000 0.01559 27 2S 0.06339 0.07445 0.00071 0.00000 0.01516 28 3PX -0.00570 -0.00216 -0.00003 0.00000 -0.00056 29 3PY -0.00005 -0.00003 0.00149 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 -0.00004 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 0.00947 -0.00432 0.01251 0.00000 0.00000 17 2S 0.00879 -0.00309 0.01303 0.00000 0.00000 18 3PX -0.00001 -0.00014 0.00032 0.00000 0.00000 19 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00906 -0.00433 -0.01279 0.00000 0.00000 22 2S 0.00835 -0.00309 -0.01332 0.00000 0.00000 23 3PX -0.00002 -0.00014 -0.00032 0.00000 0.00000 24 3PY -0.00043 0.00024 0.00026 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00972 -0.00433 0.00028 0.00000 0.00000 27 2S -0.01120 -0.00309 0.00029 0.00000 0.00000 28 3PX 0.00020 0.00028 -0.00001 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00031 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 0.21022 17 2S 0.20084 0.19656 18 3PX 0.00396 0.00357 0.00014 19 3PY 0.00702 0.00633 0.00012 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00202 0.00222 0.00000 22 2S -0.04506 -0.05957 -0.00266 0.00132 0.00000 23 3PX -0.00197 -0.00263 -0.00001 0.00000 0.00000 24 3PY -0.00226 -0.00138 0.00000 -0.00019 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04508 0.00295 -0.00058 0.00000 27 2S -0.04507 -0.05959 0.00251 -0.00159 0.00000 28 3PX -0.00092 0.00018 -0.00014 -0.00008 0.00000 29 3PY -0.00286 -0.00297 -0.00007 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21023 22 2S 0.20083 0.19653 23 3PX 0.00410 0.00369 0.00014 24 3PY -0.00695 -0.00626 -0.00012 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04507 0.00293 0.00063 0.00000 27 2S -0.04506 -0.05958 0.00248 0.00164 0.00000 28 3PX -0.00097 0.00012 -0.00014 0.00007 0.00000 29 3PY 0.00284 0.00297 0.00007 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.20082 0.19650 28 3PX -0.00807 -0.00726 0.00035 29 3PY -0.00008 -0.00007 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33588 4 2PY 0.00000 0.00000 0.00000 0.33582 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15624 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03030 0.02238 0.07020 0.00000 17 2S -0.00421 0.03985 0.02099 0.06583 0.00000 18 3PX -0.00003 0.00040 0.00007 0.00098 0.00000 19 3PY -0.00010 0.00127 0.00098 0.00082 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03032 0.02391 0.06868 0.00000 22 2S -0.00421 0.03986 0.02242 0.06439 0.00000 23 3PX -0.00003 0.00043 0.00005 0.00103 0.00000 24 3PY -0.00010 0.00124 0.00103 0.00075 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.09263 0.00001 0.00000 27 2S -0.00421 0.03986 0.08681 0.00001 0.00000 28 3PX -0.00013 0.00167 0.00216 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15726 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03079 0.00795 0.02493 0.00000 -0.00068 17 2S 0.04378 0.01116 0.03500 0.00000 -0.00184 18 3PX 0.00018 0.00007 0.00013 0.00000 -0.00001 19 3PY 0.00056 0.00013 -0.00003 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.00849 0.02439 0.00000 -0.00062 22 2S 0.04377 0.01192 0.03423 0.00000 -0.00169 23 3PX 0.00019 0.00006 0.00013 0.00000 -0.00001 24 3PY 0.00055 0.00013 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.03287 0.00000 0.00000 0.00742 27 2S 0.04373 0.04614 0.00000 0.00000 0.00720 28 3PX 0.00074 0.00005 0.00000 0.00000 0.00023 29 3PY 0.00000 0.00000 0.00024 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 0.00364 -0.00042 0.00351 0.00000 0.00000 17 2S 0.00391 -0.00109 0.00118 0.00000 0.00000 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00009 -0.00002 0.00007 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00342 -0.00042 0.00367 0.00000 0.00000 22 2S 0.00370 -0.00109 0.00124 0.00000 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00009 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 -0.00042 0.00000 0.00000 0.00000 27 2S -0.00395 -0.00109 0.00000 0.00000 0.00000 28 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 -0.00009 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 0.21022 17 2S 0.13221 0.19656 18 3PX 0.00000 0.00000 0.00014 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00000 0.00001 0.00000 22 2S -0.00402 -0.01743 0.00000 0.00009 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00009 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 -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 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 0.21023 22 2S 0.13220 0.19653 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -0.01744 0.00014 -0.00005 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.13220 0.19650 28 3PX 0.00000 0.00000 0.00035 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59338 3 2PX 0.67445 4 2PY 0.67436 5 2PZ 0.00000 6 3S 0.51277 7 3PX 0.21658 8 3PY 0.21661 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01593 12 4ZZ -0.01713 13 4XY 0.01101 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52479 17 2S 0.50060 18 3PX 0.00208 19 3PY 0.00408 20 3PZ 0.00000 21 3 H 1S 0.52483 22 2S 0.50054 23 3PX 0.00214 24 3PY 0.00402 25 3PZ 0.00000 26 4 H 1S 0.52490 27 2S 0.50045 28 3PX 0.00502 29 3PY 0.00114 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673107 0.410750 0.410764 0.410782 2 H 0.410750 0.671623 -0.025396 -0.025424 3 H 0.410764 -0.025396 0.671584 -0.025418 4 H 0.410782 -0.025424 -0.025418 0.671570 Mulliken charges: 1 1 B 0.094597 2 H -0.031554 3 H -0.031534 4 H -0.031510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0182 YY= -9.0179 ZZ= -6.9784 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6800 YY= -0.6797 ZZ= 1.3597 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1147 YYY= -0.0028 ZZZ= 0.0000 XYY= -0.1134 XXY= 0.0034 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5396 YYYY= -22.5467 ZZZZ= -6.6241 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5144 XXZZ= -5.0918 YYZZ= -5.0932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424260508168D+00 E-N=-7.542057728768D+01 KE= 2.631707495232D+01 Symmetry A' KE= 2.631707495232D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771490 10.797580 2 O -0.512493 0.904723 3 O -0.350780 0.728130 4 O -0.350750 0.728105 5 V -0.066066 0.640382 6 V 0.168266 0.935224 7 V 0.179206 0.644768 8 V 0.179241 0.644746 9 V 0.381167 1.276353 10 V 0.381202 1.276396 11 V 0.444109 1.575600 12 V 0.473915 1.100248 13 V 0.903129 2.068239 14 V 0.903196 2.068363 15 V 0.912816 2.205857 16 V 1.170844 1.998365 17 V 1.170870 1.998390 18 V 1.575796 2.551017 19 V 1.620133 2.662032 20 V 1.620516 2.662488 21 V 2.006186 2.767751 22 V 2.211773 2.992155 23 V 2.391997 3.186357 24 V 2.392124 3.186510 25 V 2.551499 3.393325 26 V 2.551812 3.393722 27 V 3.001212 4.298755 28 V 3.244051 4.544500 29 V 3.244431 4.545357 30 V 3.462910 7.476956 Total kinetic energy from orbitals= 2.631707495232D+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 Energy MO Storage needed: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68905 2 B 1 S Val( 2S) 0.98310 -0.10418 3 B 1 S Ryd( 3S) 0.00000 0.54796 4 B 1 S Ryd( 4S) 0.00000 3.40528 5 B 1 px Val( 2p) 0.85868 0.10681 6 B 1 px Ryd( 3p) 0.00000 0.37505 7 B 1 py Val( 2p) 0.85866 0.10677 8 B 1 py Ryd( 3p) 0.00000 0.37504 9 B 1 pz Val( 2p) 0.00000 -0.03572 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01245 12 B 1 dxz Ryd( 3d) 0.00000 1.39243 13 B 1 dyz Ryd( 3d) 0.00000 1.39239 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01286 15 B 1 dz2 Ryd( 3d) 0.00060 1.67340 16 H 2 S Val( 1S) 1.09849 -0.03996 17 H 2 S Ryd( 2S) 0.00012 0.73990 18 H 2 px Ryd( 2p) 0.00012 2.41221 19 H 2 py Ryd( 2p) 0.00034 2.73851 20 H 2 pz Ryd( 2p) 0.00000 2.18349 21 H 3 S Val( 1S) 1.09849 -0.03992 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00012 2.42271 24 H 3 py Ryd( 2p) 0.00034 2.72821 25 H 3 pz Ryd( 2p) 0.00000 2.18354 26 H 4 S Val( 1S) 1.09852 -0.03983 27 H 4 S Ryd( 2S) 0.00012 0.73978 28 H 4 px Ryd( 2p) 0.00045 2.89157 29 H 4 py Ryd( 2p) 0.00001 2.25978 30 H 4 pz Ryd( 2p) 0.00000 2.18364 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29726 1.99964 2.70044 0.00266 4.70274 H 2 -0.09908 0.00000 1.09849 0.00059 1.09908 H 3 -0.09908 0.00000 1.09849 0.00059 1.09908 H 4 -0.09910 0.00000 1.09852 0.00059 1.09910 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99442 0.00558 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99478 ( 99.913% of 6) ================== ============================ Total Lewis 7.99442 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00558 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4013 0.0000 -0.7105 0.0000 0.0000 0.0000 0.0242 0.0000 0.0000 -0.0146 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 2. (1.99826) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4147 0.0000 0.7028 0.0000 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0137 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 3. (1.99826) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8160 0.0000 0.0077 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0283 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0002 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 0.0343 0.0601 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00000) RY*( 3) H 2 s( 0.39%)p99.99( 99.61%) 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 0.0353 -0.0594 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 22. (0.00000) RY*( 3) H 3 s( 0.38%)p99.99( 99.62%) 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 -0.0691 -0.0008 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 0.52%)p99.99( 99.48%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00172) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4013 0.0000 -0.7105 0.0000 0.0000 0.0000 0.0242 0.0000 0.0000 -0.0146 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0100 0.0176 0.0000 29. (0.00172) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4147 0.0000 0.7028 0.0000 0.0000 0.0000 -0.0247 0.0000 0.0000 -0.0137 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0103 -0.0174 0.0000 30. (0.00172) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8160 0.0000 0.0077 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0283 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0002 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99826 -0.43079 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43084 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43087 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68908 24(v),20(v),16(v) 5. LP*( 1) B 1 0.00000 0.54796 6. RY*( 1) B 1 0.00000 3.40528 7. RY*( 2) B 1 0.00000 0.37505 8. RY*( 3) B 1 0.00000 0.37505 9. RY*( 4) B 1 0.00000 -0.03572 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00212 12. RY*( 7) B 1 0.00000 1.39243 13. RY*( 8) B 1 0.00000 1.39239 14. RY*( 9) B 1 0.00000 2.00252 15. RY*( 10) B 1 0.00001 1.66941 16. RY*( 1) H 2 0.00013 0.75943 17. RY*( 2) H 2 0.00001 2.40741 18. RY*( 3) H 2 0.00000 2.72136 19. RY*( 4) H 2 0.00000 2.18349 20. RY*( 1) H 3 0.00013 0.75935 21. RY*( 2) H 3 0.00001 2.41760 22. RY*( 3) H 3 0.00000 2.71139 23. RY*( 4) H 3 0.00000 2.18354 24. RY*( 1) H 4 0.00013 0.75931 25. RY*( 2) H 4 0.00001 2.25972 26. RY*( 3) H 4 0.00000 2.86967 27. RY*( 4) H 4 0.00000 2.18364 28. BD*( 1) B 1 - H 2 0.00172 0.43785 29. BD*( 1) B 1 - H 3 0.00172 0.43800 30. BD*( 1) B 1 - H 4 0.00172 0.43829 ------------------------------- Total Lewis 7.99442 ( 99.9303%) Valence non-Lewis 0.00516 ( 0.0645%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-15-3\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\13-Nov-2014 \0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid= ultrafine\\BH3 Energy MO\\0,1\B,0,0.,0.00002881,0.\H,0,0.58636189,-1.0 3864273,0.\H,0,0.60601432,1.02722398,0.\H,0,-1.19237621,0.0112747,0.\\ Version=ES64L-G09RevD.01\State=1-A'\HF=-26.6153235\RMSD=1.214e-09\Dipo le=-0.0000901,0.0000732,0.\Quadrupole=-0.5055668,-0.5053495,1.0109164, 0.0001354,0.,0.\PG=CS [SG(B1H3)]\\@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 13 15:37:44 2014.