Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2013 ****************************************** %chk=H:\Computational_lab_inorg\SB_BH3_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # b3lyp/6-31g(d,p) 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=6,7=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=1,40=1/1,7; 99/5=1,9=1/99; ---------------------------------- BH3 molecular orbitals computation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00014 0. H -0.65947 0.99337 0. H 1.19005 0.07363 0. H -0.53057 -1.06769 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000138 0.000000 2 1 0 -0.659474 0.993373 0.000000 3 1 0 1.190047 0.073627 0.000000 4 1 0 -0.530573 -1.067689 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192234 0.000000 3 H 1.192314 2.065590 0.000000 4 H 1.192377 2.065089 2.064736 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 0.000138 0.000000 2 1 0 -0.659474 0.993373 0.000000 3 1 0 1.190047 0.073627 0.000000 4 1 0 -0.530573 -1.067689 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2729646 235.0473966 117.5800632 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 7.4261164027 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=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') (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=991291. 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) = -26.6153235740 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -- -6.77140 -0.51254 -0.35087 -0.35072 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17921 0.17938 0.38112 Alpha virt. eigenvalues -- 0.38117 0.44414 0.47384 0.90313 0.90345 Alpha virt. eigenvalues -- 0.91302 1.17079 1.17091 1.57604 1.62034 Alpha virt. eigenvalues -- 1.62092 2.00618 2.21193 2.39211 2.39260 Alpha virt. eigenvalues -- 2.55185 2.55248 3.00186 3.24470 3.24513 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77140 -0.51254 -0.35087 -0.35072 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00002 -0.00002 0.00000 2 2S 0.05462 0.33252 -0.00003 0.00004 0.00000 3 2PX 0.00000 -0.00001 0.31565 0.26140 0.00000 4 2PY 0.00000 -0.00004 -0.26142 0.31563 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27980 -0.00002 0.00004 0.00000 7 3PX 0.00000 0.00000 0.09807 0.08130 0.00000 8 3PY 0.00000 -0.00001 -0.08122 0.09816 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00899 0.01439 0.01736 0.00000 11 4YY -0.00974 0.00898 -0.01439 -0.01737 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.00002 0.02003 -0.01663 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 0.16259 -0.26856 0.08110 0.00000 17 2S 0.00307 0.11352 -0.27961 0.08446 0.00000 18 3PX 0.00017 0.00565 -0.00307 0.00603 0.00000 19 3PY -0.00026 -0.00851 0.00769 0.00107 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 0.20453 0.19202 0.00000 22 2S 0.00307 0.11350 0.21294 0.19999 0.00000 23 3PX -0.00031 -0.01019 -0.00591 -0.00604 0.00000 24 3PY -0.00002 -0.00063 -0.00438 0.00391 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16256 0.06405 -0.27314 0.00000 27 2S 0.00307 0.11349 0.06668 -0.28447 0.00000 28 3PX 0.00014 0.00454 0.00597 -0.00246 0.00000 29 3PY 0.00028 0.00915 -0.00081 -0.00797 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 -- 0.16840 0.17921 0.17938 0.38112 0.38117 1 1 B 1S -0.16530 0.00066 -0.00047 -0.00001 0.00002 2 2S 0.24495 -0.00107 0.00077 0.00041 -0.00044 3 2PX 0.00013 0.20355 0.24487 -0.75113 -0.63596 4 2PY 0.00143 0.24482 -0.20358 0.63585 -0.75127 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57147 -0.01050 0.00738 -0.00021 0.00018 7 3PX 0.00065 1.18016 1.42145 1.02369 0.86578 8 3PY 0.00822 1.41945 -1.18177 -0.86653 1.02270 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00870 -0.02247 -0.01848 -0.02098 -0.02593 11 4YY 0.00878 0.02236 0.01856 0.02105 0.02586 12 4ZZ 0.02881 -0.00012 0.00008 0.00001 -0.00001 13 4XY 0.00017 0.02139 -0.02588 -0.02991 0.02426 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 -0.07859 -0.03161 0.10583 0.21200 -0.06157 17 2S -1.27095 -0.54550 1.83531 0.09693 -0.02762 18 3PX 0.00319 0.01942 0.00374 0.02194 -0.00276 19 3PY -0.00467 0.01166 0.00665 -0.03093 0.01136 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07818 -0.07580 -0.08069 -0.15919 -0.15282 22 2S -1.26511 -1.30989 -1.40102 -0.07316 -0.06899 23 3PX -0.00565 -0.00354 -0.00166 0.02862 0.02708 24 3PY -0.00023 0.01700 -0.01635 -0.00113 0.00467 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07753 0.10814 -0.02563 -0.05263 0.21421 27 2S -1.25554 1.87145 -0.44565 -0.02428 0.09721 28 3PX 0.00246 0.00328 0.02097 -0.00057 0.01794 29 3PY 0.00506 -0.00561 -0.00947 -0.01025 0.03389 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 0.90313 0.90345 0.91302 1 1 B 1S 0.00000 -0.03927 0.00035 -0.00026 0.05073 2 2S 0.00000 -1.49865 -0.00982 0.00715 -1.40811 3 2PX 0.00000 -0.00003 -0.37773 -0.45662 0.00032 4 2PY 0.00000 0.00041 -0.45641 0.37788 0.00525 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74755 0.02353 -0.01717 3.38209 7 3PX 0.00000 0.00001 0.93050 1.12546 -0.00080 8 3PY 0.00000 -0.00189 1.12431 -0.93137 -0.01324 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.28644 0.23612 0.15825 11 4YY 0.00000 -0.14029 -0.28432 -0.23767 0.15976 12 4ZZ 0.00000 0.04425 -0.00176 0.00128 -0.26095 13 4XY 0.00000 0.00006 -0.27352 0.32955 0.00336 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 -0.28172 0.24827 -0.81056 0.60634 17 2S 0.00000 -0.36489 -0.55286 1.80431 -1.39318 18 3PX 0.00000 0.00242 -0.05198 0.02901 -0.02894 19 3PY 0.00000 -0.00367 -0.00732 -0.06960 0.04409 20 3PZ 0.01329 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 0.58131 0.61225 0.61130 22 2S 0.00000 -0.36577 -1.29382 -1.36225 -1.40419 23 3PX 0.00000 -0.00435 0.05517 0.05371 0.05305 24 3PY 0.00000 -0.00029 -0.03275 0.03726 0.00373 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28182 -0.81712 0.18927 0.61898 27 2S 0.00000 -0.36692 1.81761 -0.42089 -1.42130 28 3PX 0.00000 0.00193 0.02308 -0.05089 -0.02413 29 3PY 0.00000 0.00387 0.07181 0.00598 -0.04816 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17079 1.17091 1.57604 1.62034 1.62092 1 1 B 1S 0.00000 0.00000 0.06778 0.00014 -0.00016 2 2S 0.00000 0.00000 -0.01255 -0.00026 0.00030 3 2PX 0.00000 0.00000 -0.00002 0.14645 0.11617 4 2PY 0.00000 0.00000 0.00050 -0.11632 0.14630 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 -0.00071 0.00077 7 3PX 0.00000 0.00000 -0.00005 0.31708 0.25116 8 3PY 0.00000 0.00000 0.00155 -0.25183 0.31628 9 3PZ -0.00002 0.00002 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42569 0.45654 0.52964 11 4YY 0.00000 0.00000 -0.42625 -0.45803 -0.52795 12 4ZZ 0.00000 0.00000 1.08899 0.00202 -0.00230 13 4XY 0.00000 0.00000 -0.00230 0.61065 -0.52798 14 4XZ 0.66864 0.55513 0.00000 0.00000 0.00000 15 4YZ -0.55507 0.66871 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41181 0.70994 -0.23118 17 2S 0.00000 0.00000 0.00195 -0.10789 0.03551 18 3PX 0.00000 0.00000 -0.04227 -0.15333 -0.19955 19 3PY 0.00000 0.00000 0.06315 0.07156 -0.18899 20 3PZ -0.21815 0.06556 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41362 -0.55288 -0.50011 22 2S 0.00000 0.00000 0.00185 0.08396 0.07678 23 3PX 0.00000 0.00000 0.07624 -0.12407 -0.08867 24 3PY 0.00000 0.00000 0.00412 0.18339 -0.21681 25 3PZ 0.16594 0.15607 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41557 -0.15434 0.72814 27 2S 0.00000 0.00000 0.00181 0.02339 -0.11161 28 3PX 0.00000 0.00000 -0.03388 -0.23463 -0.11878 29 3PY 0.00000 0.00000 -0.06884 0.15168 -0.10668 30 3PZ 0.05230 -0.22174 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21193 2.39211 2.39260 2.55185 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00006 2 2S 0.00000 0.00000 0.00000 0.00000 0.00007 3 2PX 0.00007 0.00000 0.00000 0.00000 -0.18648 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.23230 5 2PZ 0.00000 -0.17267 -0.00007 0.00003 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 -0.00003 7 3PX -0.00056 0.00000 0.00000 0.00000 -0.29891 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.37240 9 3PZ 0.00000 -0.20020 -0.00013 0.00010 0.00000 10 4XX -0.00042 0.00000 0.00000 0.00000 0.26126 11 4YY 0.00042 0.00000 0.00000 0.00000 -0.26239 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00016 13 4XY -0.00009 0.00000 0.00000 0.00000 -0.25869 14 4XZ 0.00000 -0.00002 0.39431 0.47299 0.00000 15 4YZ 0.00000 -0.00029 0.47274 -0.39452 0.00000 16 2 H 1S -0.00031 0.00000 0.00000 0.00000 -0.04394 17 2S 0.00008 0.00000 0.00000 0.00000 0.18015 18 3PX -0.48090 0.00000 0.00000 0.00000 0.69862 19 3PY -0.31962 0.00000 0.00000 0.00000 0.33832 20 3PZ 0.00000 0.60503 -0.23948 0.80416 0.00000 21 3 H 1S 0.00055 0.00000 0.00000 0.00000 -0.09740 22 2S -0.00012 0.00000 0.00000 0.00000 0.39900 23 3PX -0.03517 0.00000 0.00000 0.00000 -0.26744 24 3PY 0.57686 0.00000 0.00000 0.00000 0.58128 25 3PZ 0.00000 0.60460 -0.57630 -0.61020 0.00000 26 4 H 1S -0.00024 0.00000 0.00000 0.00000 0.14136 27 2S 0.00005 0.00000 0.00000 0.00000 -0.57840 28 3PX 0.51822 0.00000 0.00000 0.00000 0.00554 29 3PY -0.25727 0.00000 0.00000 0.00000 -0.37553 30 3PZ 0.00000 0.60395 0.81687 -0.19475 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55248 3.00186 3.24470 3.24513 3.46266 1 1 B 1S 0.00005 -0.13586 0.00037 -0.00050 -0.45577 2 2S -0.00009 1.19264 -0.00347 0.00465 4.04083 3 2PX -0.23245 0.00000 0.76796 0.60248 -0.00004 4 2PY 0.18657 -0.00199 -0.60281 0.76765 -0.00072 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00001 0.84628 -0.00120 0.00157 0.72677 7 3PX -0.37298 -0.00001 0.14265 0.11201 -0.00002 8 3PY 0.29940 -0.00104 -0.11196 0.14270 -0.00015 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.22461 0.13889 0.62059 0.70779 -2.35359 11 4YY -0.22371 0.13904 -0.61880 -0.71050 -2.35300 12 4ZZ 0.00015 -0.79556 0.00190 -0.00253 -1.89166 13 4XY 0.30253 0.00074 0.81802 -0.71624 0.00149 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 0.13760 -0.24710 0.63030 -0.20893 0.31151 17 2S -0.56507 -0.45553 0.37211 -0.12357 -0.16870 18 3PX 0.02364 -0.40839 0.64628 0.05249 0.16702 19 3PY 0.40794 0.61552 -0.80030 0.44240 -0.25219 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.10679 -0.24768 -0.49513 -0.44199 0.31091 22 2S 0.43819 -0.45655 -0.29174 -0.26093 -0.16882 23 3PX -0.21879 0.73881 0.81523 0.70272 -0.30127 24 3PY -0.55818 0.04600 -0.15240 0.27025 -0.01922 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.03082 -0.24835 -0.13415 0.64981 0.31008 27 2S 0.12631 -0.45784 -0.07881 0.38254 -0.16905 28 3PX 0.73839 -0.33034 0.16919 0.52436 0.13414 29 3PY -0.28582 -0.66453 -0.32725 0.91759 0.26938 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 0.33593 4 2PY -0.00001 0.00001 -0.00002 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18422 0.00000 0.00001 0.00000 7 3PX 0.00000 0.00000 0.10442 0.00004 0.00000 8 3PY 0.00000 0.00001 0.00004 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.01816 0.00344 0.00000 11 4YY -0.02293 0.00491 -0.01816 -0.00344 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00001 -0.00001 0.00395 -0.02097 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 -0.06622 0.10808 -0.12715 0.19159 0.00000 17 2S -0.03918 0.07585 -0.13236 0.19950 0.00000 18 3PX -0.00191 0.00378 0.00121 0.00541 0.00000 19 3PY 0.00287 -0.00569 0.00541 -0.00335 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 0.22951 0.01427 0.00000 22 2S -0.03916 0.07582 0.23898 0.01491 0.00000 23 3PX 0.00344 -0.00681 -0.00689 -0.00072 0.00000 24 3PY 0.00021 -0.00042 -0.00072 0.00476 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06618 0.10801 -0.10236 -0.20592 0.00000 27 2S -0.03913 0.07579 -0.10662 -0.21445 0.00000 28 3PX -0.00153 0.00304 0.00248 -0.00468 0.00000 29 3PY -0.00309 0.00611 -0.00468 -0.00461 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 0.00001 0.00003 0.03247 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00565 0.00107 0.00000 0.00137 11 4YY 0.00536 -0.00565 -0.00107 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY -0.00001 0.00122 -0.00652 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 -0.03949 0.05955 0.00000 -0.00198 17 2S 0.06344 -0.04111 0.06200 0.00000 -0.00313 18 3PX 0.00316 0.00038 0.00168 0.00000 0.00022 19 3PY -0.00475 0.00168 -0.00104 0.00000 0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 0.07134 0.00447 0.00000 0.01549 22 2S 0.06342 0.07429 0.00467 0.00000 0.01505 23 3PX -0.00569 -0.00214 -0.00023 0.00000 -0.00056 24 3PY -0.00035 -0.00022 0.00148 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09097 -0.03185 -0.06403 0.00000 -0.00471 27 2S 0.06338 -0.03317 -0.06668 0.00000 -0.00598 28 3PX 0.00254 0.00077 -0.00145 0.00000 0.00017 29 3PY 0.00511 -0.00145 -0.00143 0.00000 -0.00014 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 0.00784 -0.00433 -0.01346 0.00000 0.00000 17 2S 0.00709 -0.00309 -0.01402 0.00000 0.00000 18 3PX -0.00002 -0.00015 -0.00032 0.00000 0.00000 19 3PY -0.00041 0.00023 0.00027 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00962 -0.00433 0.00180 0.00000 0.00000 22 2S -0.01110 -0.00309 0.00187 0.00000 0.00000 23 3PX 0.00020 0.00028 -0.00004 0.00000 0.00000 24 3PY -0.00002 0.00002 -0.00031 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.01058 -0.00433 0.01165 0.00000 0.00000 27 2S 0.00994 -0.00309 0.01213 0.00000 0.00000 28 3PX -0.00001 -0.00012 0.00032 0.00000 0.00000 29 3PY 0.00046 -0.00025 0.00023 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 0.21028 17 2S 0.20079 0.19642 18 3PX 0.00447 0.00402 0.00016 19 3PY -0.00672 -0.00605 -0.00013 0.00027 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04503 0.00290 0.00079 0.00000 22 2S -0.04503 -0.05951 0.00239 0.00177 0.00000 23 3PX -0.00112 -0.00003 -0.00015 0.00007 0.00000 24 3PY 0.00279 0.00297 0.00007 -0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 -0.00185 -0.00236 0.00000 27 2S -0.04506 -0.05956 -0.00256 -0.00152 0.00000 28 3PX -0.00213 -0.00272 -0.00002 0.00001 0.00000 29 3PY 0.00211 0.00118 0.00001 -0.00019 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 0.19646 23 3PX -0.00805 -0.00725 0.00035 24 3PY -0.00050 -0.00044 0.00002 0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04507 -0.00077 -0.00290 0.00000 27 2S -0.04507 -0.05960 0.00033 -0.00295 0.00000 28 3PX 0.00297 0.00259 -0.00013 -0.00008 0.00000 29 3PY -0.00042 -0.00146 -0.00008 -0.00007 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 0.20083 0.19651 28 3PX 0.00359 0.00323 0.00012 29 3PY 0.00722 0.00651 0.00011 0.00030 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 0.33593 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 0.06513 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 0.03035 0.02834 0.06432 0.00000 17 2S -0.00422 0.03988 0.02654 0.06026 0.00000 18 3PX -0.00004 0.00051 0.00001 0.00114 0.00000 19 3PY -0.00009 0.00116 0.00114 0.00057 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.09230 0.00035 0.00000 22 2S -0.00421 0.03986 0.08648 0.00033 0.00000 23 3PX -0.00013 0.00166 0.00213 0.00002 0.00000 24 3PY 0.00000 0.00001 0.00002 0.00069 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.01835 0.07430 0.00000 27 2S -0.00421 0.03984 0.01720 0.06963 0.00000 28 3PX -0.00003 0.00033 0.00014 0.00085 0.00000 29 3PY -0.00010 0.00134 0.00085 0.00102 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 0.03247 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 0.03081 0.01005 0.02281 0.00000 -0.00042 17 2S 0.04377 0.01409 0.03201 0.00000 -0.00122 18 3PX 0.00023 0.00004 0.00015 0.00000 0.00000 19 3PY 0.00052 0.00015 -0.00003 0.00000 -0.00003 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.03275 0.00013 0.00000 0.00735 22 2S 0.04375 0.04595 0.00018 0.00000 0.00714 23 3PX 0.00074 0.00005 0.00000 0.00000 0.00022 24 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03078 0.00652 0.02637 0.00000 -0.00081 27 2S 0.04373 0.00915 0.03701 0.00000 -0.00225 28 3PX 0.00015 0.00010 0.00011 0.00000 -0.00001 29 3PY 0.00060 0.00011 -0.00002 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 0.00282 -0.00042 0.00407 0.00000 0.00000 17 2S 0.00310 -0.00109 0.00137 0.00000 0.00000 18 3PX -0.00001 -0.00001 0.00002 0.00000 0.00000 19 3PY 0.00007 -0.00002 0.00007 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00095 -0.00042 0.00007 0.00000 0.00000 22 2S -0.00392 -0.00109 0.00002 0.00000 0.00000 23 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00424 -0.00042 0.00305 0.00000 0.00000 27 2S 0.00448 -0.00109 0.00102 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 29 3PY 0.00011 -0.00002 0.00006 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 0.21028 17 2S 0.13218 0.19642 18 3PX 0.00000 0.00000 0.00016 19 3PY 0.00000 0.00000 0.00000 0.00027 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -0.01742 0.00014 -0.00005 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 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 -0.00001 0.00010 0.00000 28 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00008 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 0.19646 23 3PX 0.00000 0.00000 0.00035 24 3PY 0.00000 0.00000 0.00000 0.00007 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 -0.01746 -0.00002 0.00011 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 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.13221 0.19651 28 3PX 0.00000 0.00000 0.00012 29 3PY 0.00000 0.00000 0.00000 0.00030 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.67457 4 2PY 0.67455 5 2PZ 0.00000 6 3S 0.51259 7 3PX 0.21653 8 3PY 0.21656 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52495 17 2S 0.50037 18 3PX 0.00233 19 3PY 0.00384 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50041 23 3PX 0.00501 24 3PY 0.00116 25 3PZ 0.00000 26 4 H 1S 0.52492 27 2S 0.50045 28 3PX 0.00191 29 3PY 0.00425 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673009 0.410830 0.410817 0.410804 2 H 0.410830 0.671474 -0.025388 -0.025425 3 H 0.410817 -0.025388 0.671536 -0.025453 4 H 0.410804 -0.025425 -0.025453 0.671612 Mulliken charges: 1 1 B 0.094541 2 H -0.031491 3 H -0.031512 4 H -0.031538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8253 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0168 YY= -9.0172 ZZ= -6.9774 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 YY= -0.6801 ZZ= 1.3598 XY= -0.0010 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1115 YYY= -0.0205 ZZZ= 0.0000 XYY= -0.1115 XXY= 0.0212 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5330 ZZZZ= -6.6223 XXXY= 0.0004 XXXZ= 0.0000 YYYX= 0.0013 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0905 YYZZ= -5.0902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0006 N-N= 7.426116402738D+00 E-N=-7.542501717782D+01 KE= 2.631797400598D+01 Symmetry A' KE= 2.631797400598D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771396 10.797554 2 O -0.512539 0.904885 3 O -0.350869 0.728291 4 O -0.350722 0.728257 5 V -0.066052 0.640363 6 V 0.168397 0.935045 7 V 0.179208 0.644587 8 V 0.179379 0.644597 9 V 0.381120 1.276136 10 V 0.381169 1.276391 11 V 0.444140 1.575599 12 V 0.473840 1.100118 13 V 0.903135 2.068070 14 V 0.903450 2.068774 15 V 0.913020 2.206189 16 V 1.170791 1.998370 17 V 1.170913 1.998443 18 V 1.576040 2.551427 19 V 1.620345 2.662455 20 V 1.620924 2.663083 21 V 2.006182 2.767808 22 V 2.211928 2.992418 23 V 2.392110 3.186481 24 V 2.392600 3.187047 25 V 2.551848 3.393853 26 V 2.552479 3.394514 27 V 3.001858 4.298281 28 V 3.244699 4.545982 29 V 3.245132 4.546377 30 V 3.462659 7.477897 Total kinetic energy from orbitals= 2.631797400598D+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 computation Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68890 2 B 1 S Val( 2S) 0.98291 -0.10395 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40509 5 B 1 px Val( 2p) 0.85873 0.10699 6 B 1 px Ryd( 3p) 0.00000 0.37500 7 B 1 py Val( 2p) 0.85873 0.10693 8 B 1 py Ryd( 3p) 0.00000 0.37502 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01317 12 B 1 dxz Ryd( 3d) 0.00000 1.39255 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01332 15 B 1 dz2 Ryd( 3d) 0.00060 1.67362 16 H 2 S Val( 1S) 1.09850 -0.03977 17 H 2 S Ryd( 2S) 0.00013 0.73976 18 H 2 px Ryd( 2p) 0.00015 2.45318 19 H 2 py Ryd( 2p) 0.00032 2.69855 20 H 2 pz Ryd( 2p) 0.00000 2.18373 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) 0.00045 2.88941 24 H 3 py Ryd( 2p) 0.00001 2.26223 25 H 3 pz Ryd( 2p) 0.00000 2.18371 26 H 4 S Val( 1S) 1.09855 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73986 28 H 4 px Ryd( 2p) 0.00010 2.38499 29 H 4 py Ryd( 2p) 0.00036 2.76662 30 H 4 pz Ryd( 2p) 0.00000 2.18371 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09909 0.00000 1.09850 0.00059 1.09909 H 3 -0.09911 0.00000 1.09852 0.00059 1.09911 H 4 -0.09914 0.00000 1.09855 0.00059 1.09914 ======================================================================= * 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 ( 99.931% 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 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.33%)p 2.00( 66.57%)d 0.00( 0.10%) 0.0000 0.5773 0.0000 0.0000 -0.4512 0.0000 0.6798 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 -0.0110 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0112 -0.0169 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 0.8144 0.0000 0.0506 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0280 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0012 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.30%)p 2.00( 66.60%)d 0.00( 0.10%) 0.0000 0.5770 0.0000 0.0000 -0.3633 0.0000 -0.7308 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0171 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0090 0.0181 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( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 0.0374 -0.0577 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.15%)p99.99( 99.85%) 18. (0.00000) RY*( 3) H 2 s( 0.36%)p99.99( 99.64%) 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 -0.0688 -0.0055 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 0.52%)p99.99( 99.48%) 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 0.0313 0.0617 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 26. (0.00000) RY*( 3) H 4 s( 0.41%)p99.99( 99.59%) 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( 33.33%)p 2.00( 66.57%)d 0.00( 0.10%) 0.0000 0.5773 0.0000 0.0000 -0.4512 0.0000 0.6798 0.0000 0.0000 0.0000 -0.0260 0.0000 0.0000 -0.0110 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0112 -0.0169 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 0.8144 0.0000 0.0506 0.0000 0.0000 0.0000 0.0035 0.0000 0.0000 0.0280 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0012 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.30%)p 2.00( 66.60%)d 0.00( 0.10%) 0.0000 0.5770 0.0000 0.0000 -0.3633 0.0000 -0.7308 0.0000 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0171 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0090 0.0181 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 -0.43095 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 -0.43083 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 3.40509 7. RY*( 2) B 1 0.00000 0.37500 8. RY*( 3) B 1 0.00000 0.37502 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 2.00283 12. RY*( 7) B 1 0.00000 1.39255 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00298 15. RY*( 10) B 1 0.00001 1.66963 16. RY*( 1) H 2 0.00013 0.75916 17. RY*( 2) H 2 0.00001 2.44727 18. RY*( 3) H 2 0.00000 2.68264 19. RY*( 4) H 2 0.00000 2.18373 20. RY*( 1) H 3 0.00013 0.75928 21. RY*( 2) H 3 0.00001 2.25982 22. RY*( 3) H 3 0.00000 2.86992 23. RY*( 4) H 3 0.00000 2.18371 24. RY*( 1) H 4 0.00013 0.75942 25. RY*( 2) H 4 0.00001 2.38105 26. RY*( 3) H 4 0.00000 2.74858 27. RY*( 4) H 4 0.00000 2.18371 28. BD*( 1) B 1 - H 2 0.00171 0.43851 29. BD*( 1) B 1 - H 3 0.00171 0.43841 30. BD*( 1) B 1 - H 4 0.00171 0.43835 ------------------------------- 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| IMPERIAL COLLEGE-CHWS-LAP82|SP|RB3LYP|6-31G(d,p)|B1H3|SB4510|15-N ov-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||BH3 mo lecular orbitals computation||0,1|B,0,0.,0.000138,0.|H,0,-0.65947405,0 .99337308,0.|H,0,1.19004709,0.07362701,0.|H,0,-0.53057304,-1.06768908, 0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.6153236|RMSD=5.721e-009 |Dipole=-0.0000024,0.0002257,0.|Quadrupole=-0.5053162,-0.5056257,1.010 9419,-0.0007738,0.,0.|PG=CS [SG(B1H3)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 11:11:40 2013.