Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71757/Gau-4194.inp -scrdir=/home/scan-user-1/run/71757/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4195. 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. 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 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 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3811007.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ----------- BH3_NBO_AVC ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -1.06606 0.73574 0. H 0.12626 0.73574 0. H -1.66223 1.76832 0. H -1.66223 -0.29684 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.066061 0.735740 0.000000 2 1 0 0.126260 0.735740 0.000000 3 1 0 -1.662232 1.768317 0.000000 4 1 0 -1.662232 -0.296837 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192322 0.000000 3 H 1.192323 2.065168 0.000000 4 H 1.192323 2.065168 2.065155 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Rotational constants (GHZ): 235.1564583 235.1522852 117.5771859 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260255199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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. Symmetry not used in FoFCou. 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=1020511. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153237449 A.U. after 8 cycles Convg = 0.3226D-08 -V/T = 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.90328 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62061 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55213 2.55214 3.00183 3.24488 3.24489 Alpha virt. eigenvalues -- 3.46267 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O 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 0.40983 0.00130 0.00000 4 2PY 0.00000 0.00000 -0.00130 0.40983 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 0.12740 0.00041 0.00000 8 3PY 0.00000 0.00000 -0.00041 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00898 0.02255 0.00007 0.00000 11 4YY -0.00974 0.00898 -0.02255 -0.00007 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00008 -0.02604 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.28054 0.00089 0.00000 17 2S 0.00307 0.11350 0.29213 0.00093 0.00000 18 3PX -0.00031 -0.01021 -0.00846 -0.00003 0.00000 19 3PY 0.00000 0.00000 -0.00002 0.00587 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.14104 0.24251 0.00000 22 2S 0.00307 0.11350 -0.14687 0.25253 0.00000 23 3PX 0.00016 0.00511 0.00226 0.00621 0.00000 24 3PY -0.00027 -0.00884 0.00622 -0.00486 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 -0.13950 -0.24340 0.00000 27 2S 0.00307 0.11350 -0.14526 -0.25346 0.00000 28 3PX 0.00016 0.00511 0.00230 -0.00620 0.00000 29 3PY 0.00027 0.00884 -0.00619 -0.00490 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 -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 -0.00002 0.00000 0.00000 2 2S 0.24495 0.00000 0.00003 -0.00002 0.00000 3 2PX 0.00003 0.00108 -0.31842 -0.98422 -0.00064 4 2PY 0.00000 0.31843 0.00108 0.00064 -0.98422 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57140 0.00000 0.00027 0.00002 0.00000 7 3PX 0.00017 0.00625 -1.84724 1.34062 0.00087 8 3PY 0.00000 1.84718 0.00625 -0.00087 1.34060 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.00010 0.02907 -0.03335 -0.00002 11 4YY 0.00875 0.00010 -0.02907 0.03335 0.00002 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03357 0.00011 -0.00003 0.03851 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 -0.07812 -0.00037 0.11076 -0.22067 -0.00014 17 2S -1.26403 -0.00649 1.91864 -0.10055 -0.00007 18 3PX -0.00565 -0.00001 0.00364 0.03947 0.00003 19 3PY 0.00000 0.02363 0.00008 0.00000 0.00416 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07810 -0.09574 -0.05571 0.11046 -0.19103 22 2S -1.26375 -1.65842 -0.96514 0.05033 -0.08703 23 3PX 0.00283 0.01187 -0.01677 0.01300 -0.01528 24 3PY -0.00489 0.00321 -0.01180 -0.01531 0.03063 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07810 0.09612 -0.05506 0.11021 0.19118 27 2S -1.26375 1.66492 -0.95391 0.05022 0.08710 28 3PX 0.00283 -0.01175 -0.01685 0.01298 0.01530 29 3PY 0.00489 0.00313 0.01182 0.01527 0.03065 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44414 0.47384 0.90328 0.90329 0.91301 1 1 B 1S 0.00000 -0.03927 0.00000 -0.00001 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00031 -1.40816 3 2PX 0.00000 0.00001 -0.00174 0.59258 0.00014 4 2PY 0.00000 0.00000 -0.59258 -0.00174 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74751 0.00001 -0.00076 3.38216 7 3PX 0.00000 -0.00004 0.00430 -1.46015 -0.00034 8 3PY 0.00000 0.00000 1.46013 0.00430 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.00109 -0.37092 0.15893 11 4YY 0.00000 -0.14030 -0.00109 0.37085 0.15908 12 4ZZ 0.00000 0.04425 0.00000 0.00006 -0.26094 13 4XY 0.00000 0.00000 -0.42826 -0.00126 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 0.00248 -0.84373 0.61204 17 2S 0.00000 -0.36582 -0.00553 1.87749 -1.40584 18 3PX 0.00000 -0.00436 0.00023 -0.07702 0.05324 19 3PY 0.00000 0.00000 -0.04950 -0.00015 0.00000 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 0.72933 0.42381 0.61232 22 2S 0.00000 -0.36585 -1.62291 -0.94306 -1.40646 23 3PX 0.00000 0.00218 -0.05483 0.01772 -0.02662 24 3PY 0.00000 -0.00377 0.04522 0.05490 0.04614 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 -0.73181 0.41951 0.61233 27 2S 0.00000 -0.36585 1.62843 -0.93349 -1.40647 28 3PX 0.00000 0.00218 0.05473 0.01804 -0.02663 29 3PY 0.00000 0.00377 0.04554 -0.05464 -0.04614 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17085 1.17085 1.57603 1.62061 1.62062 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01252 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00001 -0.18689 -0.00097 4 2PY 0.00000 0.00000 0.00000 0.00097 -0.18689 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57335 -0.00002 0.00000 7 3PX 0.00000 0.00000 0.00003 -0.40441 -0.00210 8 3PY 0.00000 0.00000 0.00000 0.00210 -0.40439 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42594 -0.69912 -0.00362 11 4YY 0.00000 0.00000 -0.42601 0.69908 0.00362 12 4ZZ 0.00000 0.00000 1.08899 0.00005 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00419 0.80725 14 4XZ 0.86900 0.01024 0.00000 0.00000 0.00000 15 4YZ -0.01024 0.86900 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41362 0.74549 0.00386 17 2S 0.00000 0.00000 0.00187 -0.11378 -0.00059 18 3PX 0.00000 0.00000 0.07635 0.15179 0.00079 19 3PY 0.00000 0.00000 0.00000 -0.00147 0.28430 20 3PZ 0.22779 0.00268 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41368 -0.37605 0.64366 22 2S 0.00000 0.00000 0.00187 0.05739 -0.09826 23 3PX 0.00000 0.00000 -0.03819 0.25087 0.05867 24 3PY 0.00000 0.00000 0.06612 0.05642 0.18521 25 3PZ -0.11622 0.19593 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41368 -0.36936 -0.64752 27 2S 0.00000 0.00000 0.00187 0.05637 0.09885 28 3PX 0.00000 0.00000 -0.03819 0.25146 -0.05606 29 3PY 0.00000 0.00000 -0.06612 -0.05834 0.18462 30 3PZ -0.11157 -0.19861 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21192 2.39234 2.39234 2.55213 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 -0.00127 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29795 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 -0.00204 8 3PY 0.00001 0.00000 0.00000 0.00000 -0.47790 9 3PZ 0.00000 -0.20021 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00147 11 4YY 0.00000 0.00000 0.00000 0.00000 -0.00147 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY -0.00001 0.00000 0.00000 0.00000 -0.39800 14 4XZ 0.00000 -0.00001 0.00166 -0.61575 0.00000 15 4YZ 0.00000 0.00000 0.61574 0.00166 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00062 17 2S 0.00000 0.00000 0.00000 0.00000 0.00253 18 3PX 0.00000 0.00000 0.00000 0.00000 -0.00146 19 3PY 0.57796 0.00000 0.00000 0.00000 0.80716 20 3PZ 0.00000 0.60454 -0.00226 0.83936 0.00000 21 3 H 1S -0.00001 0.00000 0.00000 0.00000 -0.12488 22 2S 0.00000 0.00000 0.00000 0.00000 0.51192 23 3PX -0.50054 0.00000 0.00000 0.00000 0.49999 24 3PY -0.28900 0.00000 0.00000 0.00000 -0.05288 25 3PZ 0.00000 0.60452 -0.72579 -0.42165 0.00000 26 4 H 1S 0.00001 0.00000 0.00000 0.00000 0.12550 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51444 28 3PX 0.50054 0.00000 0.00000 0.00000 -0.49555 29 3PY -0.28900 0.00000 0.00000 0.00000 -0.05713 30 3PZ 0.00000 0.60452 0.72805 -0.41774 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55214 3.00183 3.24488 3.24489 3.46267 1 1 B 1S 0.00000 -0.13588 -0.00001 0.00000 -0.45576 2 2S 0.00000 1.19270 0.00011 0.00000 4.04083 3 2PX -0.29796 -0.00004 0.97600 -0.00624 -0.00001 4 2PY 0.00127 0.00000 -0.00624 -0.97599 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84632 0.00004 0.00000 0.72672 7 3PX -0.47791 -0.00002 0.18138 -0.00116 0.00000 8 3PY 0.00204 0.00000 -0.00116 -0.18138 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.34467 0.13888 0.94160 -0.00602 -2.35332 11 4YY -0.34469 0.13891 -0.94166 0.00602 -2.35327 12 4ZZ 0.00000 -0.79561 -0.00006 0.00000 -1.89165 13 4XY 0.00170 0.00000 0.00695 1.08732 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.14455 -0.24767 -0.66369 0.00424 0.31084 17 2S 0.59259 -0.45662 -0.39137 0.00250 -0.16883 18 3PX -0.34242 0.74029 1.07815 -0.00689 -0.30180 19 3PY -0.00344 0.00000 -0.00194 -0.30365 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07281 -0.24769 0.33551 0.57265 0.31082 22 2S -0.29847 -0.45666 0.19783 0.33767 -0.16884 23 3PX 0.51765 -0.37017 0.49940 0.33220 0.15088 24 3PY 0.49800 0.64116 -0.34099 -0.88236 -0.26135 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07174 -0.24769 0.32816 -0.57689 0.31082 27 2S -0.29409 -0.45666 0.19350 -0.34017 -0.16884 28 3PX 0.52190 -0.37017 0.49512 -0.33856 0.15088 29 3PY -0.49753 -0.64116 0.32969 -0.88665 0.26135 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 0.10442 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 0.01848 0.00000 0.00000 11 4YY -0.02293 0.00491 -0.01848 0.00000 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02134 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 0.22995 0.00000 0.00000 17 2S -0.03916 0.07582 0.23945 0.00000 0.00000 18 3PX 0.00345 -0.00683 -0.00694 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00481 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.11498 0.19914 0.00000 22 2S -0.03916 0.07582 -0.11972 0.20737 0.00000 23 3PX -0.00172 0.00341 0.00187 0.00509 0.00000 24 3PY 0.00298 -0.00591 0.00509 -0.00400 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 -0.11498 -0.19914 0.00000 27 2S -0.03916 0.07582 -0.11972 -0.20737 0.00000 28 3PX -0.00172 0.00341 0.00187 -0.00509 0.00000 29 3PY -0.00298 0.00591 -0.00509 -0.00400 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 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 0.00575 0.00000 0.00000 0.00137 11 4YY 0.00536 -0.00575 0.00000 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00000 -0.00664 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 0.07148 0.00000 0.00000 0.01559 17 2S 0.06341 0.07443 0.00000 0.00000 0.01515 18 3PX -0.00570 -0.00216 0.00000 0.00000 -0.00056 19 3PY 0.00000 0.00000 0.00149 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.03574 0.06191 0.00000 -0.00339 22 2S 0.06341 -0.03722 0.06446 0.00000 -0.00461 23 3PX 0.00285 0.00058 0.00158 0.00000 0.00019 24 3PY -0.00494 0.00158 -0.00124 0.00000 0.00013 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 -0.03574 -0.06191 0.00000 -0.00339 27 2S 0.06341 -0.03722 -0.06446 0.00000 -0.00461 28 3PX 0.00285 0.00058 -0.00158 0.00000 0.00019 29 3PY 0.00494 -0.00158 -0.00124 0.00000 -0.00013 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 -0.00972 -0.00433 0.00000 0.00000 0.00000 17 2S -0.01120 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00020 0.00028 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00031 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00926 -0.00433 -0.01265 0.00000 0.00000 22 2S 0.00857 -0.00309 -0.01318 0.00000 0.00000 23 3PX -0.00001 -0.00014 -0.00032 0.00000 0.00000 24 3PY -0.00043 0.00024 0.00025 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00926 -0.00433 0.01265 0.00000 0.00000 27 2S 0.00857 -0.00309 0.01318 0.00000 0.00000 28 3PX -0.00001 -0.00014 0.00032 0.00000 0.00000 29 3PY 0.00043 -0.00024 0.00025 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 -0.00807 -0.00727 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04505 -0.00095 0.00285 0.00000 22 2S -0.04505 -0.05956 0.00015 0.00297 0.00000 23 3PX 0.00294 0.00249 -0.00014 0.00007 0.00000 24 3PY 0.00061 0.00162 0.00008 -0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 -0.00095 -0.00285 0.00000 27 2S -0.04505 -0.05956 0.00015 -0.00297 0.00000 28 3PX 0.00294 0.00249 -0.00014 -0.00007 0.00000 29 3PY -0.00061 -0.00162 -0.00008 -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 0.21027 22 2S 0.20081 0.19647 23 3PX 0.00403 0.00363 0.00014 24 3PY -0.00699 -0.00629 -0.00012 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 -0.00200 -0.00224 0.00000 27 2S -0.04506 -0.05956 -0.00265 -0.00135 0.00000 28 3PX -0.00200 -0.00265 -0.00001 0.00000 0.00000 29 3PY 0.00224 0.00135 0.00000 -0.00019 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 0.00403 0.00363 0.00014 29 3PY 0.00699 0.00629 0.00012 0.00028 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 0.15618 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 0.09266 0.00000 0.00000 17 2S -0.00421 0.03986 0.08682 0.00000 0.00000 18 3PX -0.00013 0.00167 0.00216 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.02316 0.06949 0.00000 22 2S -0.00421 0.03986 0.02170 0.06511 0.00000 23 3PX -0.00003 0.00042 0.00006 0.00101 0.00000 24 3PY -0.00010 0.00125 0.00101 0.00079 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.02316 0.06949 0.00000 27 2S -0.00421 0.03986 0.02170 0.06511 0.00000 28 3PX -0.00003 0.00042 0.00006 0.00101 0.00000 29 3PY -0.00010 0.00125 0.00101 0.00079 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 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 0.03288 0.00000 0.00000 0.00742 17 2S 0.04375 0.04613 0.00000 0.00000 0.00720 18 3PX 0.00074 0.00005 0.00000 0.00000 0.00023 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.00822 0.02466 0.00000 -0.00065 22 2S 0.04375 0.01153 0.03460 0.00000 -0.00177 23 3PX 0.00019 0.00007 0.00013 0.00000 -0.00001 24 3PY 0.00056 0.00013 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.00822 0.02466 0.00000 -0.00065 27 2S 0.04375 0.01153 0.03460 0.00000 -0.00177 28 3PX 0.00019 0.00007 0.00013 0.00000 -0.00001 29 3PY 0.00056 0.00013 -0.00003 0.00000 -0.00003 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 -0.00094 -0.00042 0.00000 0.00000 0.00000 17 2S -0.00395 -0.00109 0.00000 0.00000 0.00000 18 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00353 -0.00042 0.00360 0.00000 0.00000 22 2S 0.00381 -0.00109 0.00121 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 0.00353 -0.00042 0.00360 0.00000 0.00000 27 2S 0.00381 -0.00109 0.00121 0.00000 0.00000 28 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 29 3PY 0.00009 -0.00002 0.00007 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 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 22 2S -0.00403 -0.01744 -0.00001 0.00010 0.00000 23 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00005 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 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 -0.00001 0.00010 0.00000 28 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 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 0.00014 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 -0.00403 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 0.00000 0.00009 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00009 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 0.00014 29 3PY 0.00000 0.00000 0.00000 0.00028 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 0.00502 19 3PY 0.00114 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50042 23 3PX 0.00211 24 3PY 0.00405 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50042 28 3PX 0.00211 29 3PY 0.00405 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673014 0.410815 0.410814 0.410814 2 H 0.410815 0.671540 -0.025421 -0.025421 3 H 0.410814 -0.025421 0.671545 -0.025422 4 H 0.410814 -0.025421 -0.025422 0.671545 Mulliken atomic charges: 1 1 B 0.094543 2 H -0.031512 3 H -0.031515 4 H -0.031515 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): = 81.7582 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= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9518 YYY= -19.9027 ZZZ= 0.0000 XYY= 9.4993 XXY= -6.6342 XXZ= 0.0000 XZZ= 7.4384 YZZ= -5.1336 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.5052 YYYY= -51.8205 ZZZZ= -6.6224 XXXY= 21.3010 XXXZ= 0.0000 YYYX= 20.9671 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.3983 XXZZ= -13.0203 YYZZ= -8.8675 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.4727 N-N= 7.426025519911D+00 E-N=-7.542479988138D+01 KE= 2.631793010630D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771401 10.797555 2 O -0.512537 0.904877 3 O -0.350795 0.728267 4 O -0.350792 0.728267 5 V -0.066052 0.640364 6 V 0.168391 0.935061 7 V 0.179289 0.644598 8 V 0.179291 0.644594 9 V 0.381146 1.276269 10 V 0.381147 1.276269 11 V 0.444139 1.575600 12 V 0.473844 1.100125 13 V 0.903283 2.068407 14 V 0.903289 2.068419 15 V 0.913010 2.206179 16 V 1.170852 1.998404 17 V 1.170852 1.998406 18 V 1.576029 2.551407 19 V 1.620614 2.662738 20 V 1.620624 2.662750 21 V 2.006181 2.767805 22 V 2.211921 2.992405 23 V 2.392336 3.186742 24 V 2.392345 3.186752 25 V 2.552133 3.394145 26 V 2.552145 3.394158 27 V 3.001826 4.298302 28 V 3.244879 4.546112 29 V 3.244886 4.546119 30 V 3.462671 7.477857 Total kinetic energy from orbitals= 2.631793010630D+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_NBO_AVC Storage needed: 2904 in NPA, 3721 in NBO (1703935888 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 0.10696 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 Ryd( 2p) 0.00000 -0.03568 10 B 1 pz Val( 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 2.01321 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) 0.00045 2.89181 19 H 2 py Ryd( 2p) 0.00001 2.25982 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) 0.00012 2.41782 24 H 3 py Ryd( 2p) 0.00034 2.73381 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) 0.00012 2.41782 29 H 4 py Ryd( 2p) 0.00034 2.73381 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 0.8160 0.0000 0.0000 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 -0.0202 0.0000 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 -0.4080 0.0000 0.7067 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 0.0101 -0.0175 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 -0.4080 0.0000 -0.7067 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 0.0101 0.0175 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 -0.0690 0.0000 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 0.0345 -0.0598 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00000) RY*( 3) H 3 s( 0.39%)p99.99( 99.61%) 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 0.0345 0.0598 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00000) RY*( 3) H 4 s( 0.39%)p99.99( 99.61%) 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 0.8160 0.0000 0.0000 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 -0.0202 0.0000 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 -0.4080 0.0000 0.7067 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 0.0101 -0.0175 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 -0.4080 0.0000 -0.7067 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 0.0101 0.0175 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 2.00287 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 0.00001 2.41292 22. RY*( 3) H 3 0.00000 2.71681 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75929 25. RY*( 2) H 4 0.00001 2.41292 26. RY*( 3) H 4 0.00000 2.71681 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\GINC-CX1-15-37-1\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\08-Feb-2013 \0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\\BH3_NB O_AVC\\0,1\B,0,-1.06606119,0.73574009,0.\H,0,0.12626043,0.73573999,0.\ H,0,-1.66223182,1.76831738,0.\H,0,-1.66223175,-0.29683722,0.\\Version= EM64L-G09RevC.01\HF=-26.6153237\RMSD=3.226e-09\Dipole=0.000008,0.,0.\Q uadrupole=-0.5054745,-0.5054766,1.0109511,0.000011,0.,0.\PG=CS [SG(B1H 3)]\\@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 12:37:50 2013.