Entering Link 1 = C:\G09W\l1.exe PID= 1052. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\bh3_opt_3_NBO.chk ---------------------------------------------------------- # 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_opt_3 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.00002 0. -0.09151 H -0.00001 1.0328 0.50428 H -0.00001 -1.0328 0.50428 H -0.00001 0. -1.28388 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000021 0.000000 -0.091507 2 1 0 -0.000007 1.032798 0.504278 3 1 0 -0.000007 -1.032798 0.504278 4 1 0 -0.000007 0.000000 -1.283882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192322 0.000000 3 H 1.192322 2.065595 0.000000 4 H 1.192375 2.064991 2.064991 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group CS[SG(BH),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 235.2395374 235.0561627 117.5739072 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 7.4259219857 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=1020451. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153237102 A.U. after 8 cycles Convg = 0.3286D-08 -V/T = 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.77141 -0.51253 -0.35085 -0.35074 Alpha virt. eigenvalues -- -0.06605 0.16838 0.17922 0.17935 0.38113 Alpha virt. eigenvalues -- 0.38116 0.44414 0.47385 0.90316 0.90339 Alpha virt. eigenvalues -- 0.91300 1.17081 1.17090 1.57602 1.62036 Alpha virt. eigenvalues -- 1.62084 2.00618 2.21191 2.39215 2.39250 Alpha virt. eigenvalues -- 2.55186 2.55236 3.00179 3.24466 3.24503 Alpha virt. eigenvalues -- 3.46269 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77141 -0.51253 -0.35085 -0.35074 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 -0.00003 -0.00001 2 2S 0.05462 0.33252 0.00000 0.00004 0.00001 3 2PX 0.00000 0.00000 0.00000 0.00000 0.48411 4 2PY 0.00000 0.00000 0.40983 0.00000 0.00000 5 2PZ 0.00000 -0.00004 0.00000 0.40982 0.00000 6 3S -0.01701 0.27981 0.00000 0.00005 0.00004 7 3PX 0.00000 0.00000 0.00000 0.00000 0.61546 8 3PY 0.00000 0.00000 0.12736 0.00000 0.00000 9 3PZ 0.00000 -0.00001 0.00000 0.12744 0.00000 10 4XX -0.01014 -0.01335 0.00000 0.00000 0.00000 11 4YY -0.00974 0.00899 0.00000 0.02256 0.00000 12 4ZZ -0.00974 0.00897 0.00000 -0.02256 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 0.02603 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.24296 0.14027 -0.00001 17 2S 0.00307 0.11351 0.25297 0.14609 -0.00001 18 3PX 0.00000 0.00000 0.00000 0.00000 0.01424 19 3PY -0.00027 -0.00885 -0.00489 -0.00620 0.00000 20 3PZ -0.00016 -0.00510 -0.00620 0.00229 0.00000 21 3 H 1S -0.00070 0.16257 -0.24296 0.14027 -0.00001 22 2S 0.00307 0.11351 -0.25297 0.14609 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.01424 24 3PY 0.00027 0.00885 -0.00489 0.00620 0.00000 25 3PZ -0.00016 -0.00510 0.00620 0.00229 0.00000 26 4 H 1S -0.00070 0.16257 0.00000 -0.28054 -0.00001 27 2S 0.00307 0.11350 0.00000 -0.29217 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.01424 29 3PY 0.00000 0.00000 0.00586 0.00000 0.00000 30 3PZ 0.00031 0.01021 0.00000 -0.00846 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.16838 0.17922 0.17935 0.38113 0.38116 1 1 B 1S -0.16530 0.00071 0.00000 0.00000 0.00002 2 2S 0.24495 -0.00115 0.00000 0.00000 -0.00036 3 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.31848 -0.98416 0.00000 5 2PZ 0.00128 0.31840 0.00000 0.00000 -0.98429 6 3S 2.57127 -0.01135 0.00000 0.00000 0.00006 7 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.84810 1.34116 0.00000 9 3PZ 0.00727 1.84622 0.00000 0.00000 1.34014 10 4XX 0.02881 -0.00012 0.00000 0.00000 -0.00001 11 4YY 0.00861 -0.02913 0.00000 0.00000 -0.03338 12 4ZZ 0.00887 0.02902 0.00000 0.00000 0.03332 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 -0.03357 -0.03852 0.00000 16 2 H 1S -0.07837 -0.05516 -0.09586 -0.19111 -0.11037 17 2S -1.26772 -0.95315 -1.66243 -0.08755 -0.04983 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00494 -0.01178 0.00317 0.03066 0.01529 20 3PZ -0.00275 0.01682 -0.01182 0.01527 0.01297 21 3 H 1S -0.07837 -0.05516 0.09586 0.19111 -0.11037 22 2S -1.26772 -0.95315 1.66243 0.08755 -0.04983 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00494 0.01178 0.00317 0.03066 -0.01529 25 3PZ -0.00275 0.01682 0.01182 -0.01527 0.01297 26 4 H 1S -0.07758 0.11111 0.00000 0.00000 0.22060 27 2S -1.25592 1.92356 0.00000 0.00000 0.10029 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.02362 0.00417 0.00000 30 3PZ 0.00563 -0.00367 0.00000 0.00000 0.03947 11 12 13 14 15 V V V V V Eigenvalues -- 0.44414 0.47385 0.90316 0.90339 0.91300 1 1 B 1S 0.00000 -0.03927 0.00038 0.00000 0.05073 2 2S -0.00003 -1.49866 -0.01059 0.00000 -1.40812 3 2PX 1.17924 -0.00004 0.00000 0.00000 0.00002 4 2PY 0.00000 0.00000 0.00000 0.59267 0.00000 5 2PZ 0.00000 0.00023 -0.59247 0.00000 0.00458 6 3S 0.00007 2.74748 0.02535 0.00000 3.38200 7 3PX -1.12330 0.00000 0.00000 0.00000 -0.00005 8 3PY 0.00000 0.00000 0.00000 -1.46064 0.00000 9 3PZ 0.00000 -0.00136 1.45954 0.00000 -0.01154 10 4XX 0.00000 0.04425 -0.00190 0.00000 -0.26093 11 4YY 0.00000 -0.14035 0.37201 0.00000 0.15634 12 4ZZ 0.00000 -0.14027 -0.36972 0.00000 0.16165 13 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 14 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.42825 0.00000 16 2 H 1S -0.00001 -0.28176 0.42626 -0.73065 0.60902 17 2S -0.00001 -0.36538 -0.94884 1.62594 -1.39905 18 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00377 0.05510 -0.04541 0.04571 20 3PZ 0.00000 -0.00219 -0.01768 -0.05477 0.02676 21 3 H 1S -0.00001 -0.28176 0.42626 0.73065 0.60902 22 2S -0.00001 -0.36538 -0.94884 -1.62594 -1.39905 23 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00377 -0.05510 -0.04541 -0.04571 25 3PZ 0.00000 -0.00219 -0.01768 0.05477 0.02676 26 4 H 1S -0.00001 -0.28180 -0.83901 0.00000 0.61862 27 2S -0.00001 -0.36673 1.86632 0.00000 -1.42050 28 3PX 0.01328 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.04953 0.00000 30 3PZ 0.00000 0.00434 0.07657 0.00000 -0.05383 16 17 18 19 20 V V V V V Eigenvalues -- 1.17081 1.17090 1.57602 1.62036 1.62084 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 -0.00014 2 2S 0.00000 0.00000 -0.01249 0.00000 0.00025 3 2PX 0.00000 0.00001 0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.18693 0.00000 5 2PZ 0.00000 0.00000 0.00034 0.00000 0.18680 6 3S 0.00000 0.00000 -0.57335 0.00000 0.00060 7 3PX 0.00000 0.00001 0.00002 0.00000 0.00000 8 3PY 0.00001 0.00000 0.00000 0.40482 0.00000 9 3PZ 0.00000 0.00001 0.00103 0.00000 0.40402 10 4XX 0.00000 0.00000 1.08899 0.00000 -0.00192 11 4YY 0.00000 0.00004 -0.42470 0.00000 0.69979 12 4ZZ 0.00000 -0.00004 -0.42724 0.00000 -0.69839 13 4XY 0.86903 0.00000 0.00000 -0.00005 0.00000 14 4XZ 0.00000 0.86910 0.00000 0.00000 -0.00005 15 4YZ 0.00004 0.00000 0.00000 0.80728 0.00000 16 2 H 1S -0.00001 0.00000 0.41295 -0.64554 -0.37364 17 2S 0.00000 0.00000 0.00188 0.09817 0.05731 18 3PX 0.19730 0.11386 -0.00002 -0.00001 -0.00001 19 3PY 0.00000 0.00001 0.06617 -0.18502 0.05714 20 3PZ 0.00001 -0.00001 0.03783 0.05780 -0.25132 21 3 H 1S 0.00001 0.00000 0.41295 0.64554 -0.37364 22 2S 0.00000 0.00000 0.00188 -0.09817 0.05731 23 3PX -0.19730 0.11386 -0.00002 0.00001 -0.00001 24 3PY 0.00000 -0.00001 -0.06617 -0.18502 -0.05714 25 3PZ -0.00001 -0.00001 0.03783 -0.05780 -0.25132 26 4 H 1S 0.00000 0.00001 0.41504 0.00000 0.74462 27 2S 0.00000 0.00000 0.00185 0.00000 -0.11399 28 3PX 0.00000 -0.22782 -0.00002 0.00000 0.00001 29 3PY -0.00001 0.00000 0.00000 -0.28385 0.00000 30 3PZ 0.00000 0.00000 -0.07662 0.00000 -0.15172 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21191 2.39215 2.39250 2.55186 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00005 2 2S 0.00000 -0.00002 0.00000 0.00000 -0.00003 3 2PX 0.00000 -0.17264 -0.00008 0.00000 0.00000 4 2PY 0.00005 0.00000 0.00000 -0.00003 0.00000 5 2PZ 0.00000 0.00000 0.00003 0.00000 0.29785 6 3S 0.00000 0.00003 0.00000 0.00000 0.00004 7 3PX 0.00000 -0.20021 -0.00014 0.00000 0.00000 8 3PY -0.00041 0.00000 0.00000 -0.00005 0.00000 9 3PZ 0.00000 0.00000 0.00005 0.00000 0.47763 10 4XX 0.00000 0.00005 0.00000 0.00000 0.00012 11 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.34406 12 4ZZ 0.00000 -0.00001 0.00003 0.00000 0.34514 13 4XY 0.00000 0.00000 0.00000 -0.61585 0.00000 14 4XZ 0.00000 -0.00025 0.61562 0.00000 -0.00008 15 4YZ -0.00037 0.00000 0.00000 0.00003 0.00000 16 2 H 1S 0.00037 0.00001 0.00001 -0.00002 0.07233 17 2S -0.00010 -0.00002 -0.00003 0.00006 -0.29642 18 3PX 0.00000 0.60479 -0.41928 0.72694 0.00004 19 3PY -0.28842 0.00002 0.00004 0.00001 0.49807 20 3PZ 0.50058 0.00001 -0.00005 -0.00004 -0.51965 21 3 H 1S -0.00037 0.00001 0.00001 0.00002 0.07233 22 2S 0.00010 -0.00002 -0.00003 -0.00006 -0.29642 23 3PX 0.00000 0.60479 -0.41928 -0.72694 0.00004 24 3PY -0.28842 -0.00002 -0.00004 0.00001 -0.49807 25 3PZ -0.50058 0.00001 -0.00005 0.00004 -0.51965 26 4 H 1S 0.00000 0.00001 -0.00003 0.00000 -0.14468 27 2S 0.00000 -0.00002 0.00006 0.00000 0.59211 28 3PX 0.00000 0.60399 0.83974 0.00000 -0.00007 29 3PY 0.57847 0.00000 0.00000 0.00007 0.00000 30 3PZ 0.00000 -0.00002 0.00001 0.00000 0.34172 26 27 28 29 30 V V V V V Eigenvalues -- 2.55236 3.00179 3.24466 3.24503 3.46269 1 1 B 1S 0.00000 -0.13590 0.00000 -0.00050 -0.45576 2 2S 0.00000 1.19277 0.00000 0.00450 4.04081 3 2PX 0.00000 -0.00003 0.00000 0.00000 0.00001 4 2PY -0.29803 0.00000 0.97608 0.00000 0.00000 5 2PZ 0.00000 -0.00145 0.00000 0.97584 -0.00060 6 3S 0.00000 0.84637 0.00000 0.00149 0.72666 7 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00001 8 3PY -0.47821 0.00000 0.18138 0.00000 0.00000 9 3PZ 0.00000 -0.00078 0.00000 0.18142 -0.00014 10 4XX 0.00000 -0.79566 0.00000 -0.00244 -1.89163 11 4YY 0.00000 0.13844 0.00000 0.94053 -2.35436 12 4ZZ 0.00000 0.13917 0.00000 -0.94344 -2.35222 13 4XY 0.00008 0.00000 -0.00004 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 15 4YZ 0.39807 0.00000 1.08688 0.00000 0.00000 16 2 H 1S -0.12509 -0.24740 -0.57457 -0.33221 0.31114 17 2S 0.51337 -0.45615 -0.33896 -0.19627 -0.16870 18 3PX -0.00006 -0.00002 -0.00002 -0.00001 0.00001 19 3PY -0.05515 0.64050 0.88473 0.33624 -0.26155 20 3PZ -0.49794 0.36984 0.33470 0.49744 -0.15137 21 3 H 1S 0.12509 -0.24740 0.57457 -0.33221 0.31114 22 2S -0.51337 -0.45615 0.33896 -0.19627 -0.16870 23 3PX 0.00006 -0.00002 0.00002 -0.00001 0.00001 24 3PY -0.05515 -0.64050 0.88473 -0.33624 0.26155 25 3PZ 0.49794 0.36984 -0.33470 0.49744 -0.15137 26 4 H 1S 0.00000 -0.24814 0.00000 0.66356 0.31017 27 2S 0.00000 -0.45764 0.00000 0.39075 -0.16901 28 3PX 0.00000 -0.00002 0.00000 0.00003 0.00001 29 3PY 0.80703 0.00000 0.30343 0.00000 0.00000 30 3PZ 0.00000 -0.74170 0.00000 1.07754 0.30104 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33591 6 3S -0.14533 0.18423 0.00000 0.00000 0.00001 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10439 0.00000 9 3PZ 0.00000 0.00001 0.00000 0.00000 0.10446 10 4XX -0.01481 -0.00999 0.00000 0.00000 0.00000 11 4YY -0.02293 0.00492 0.00000 0.00000 0.01849 12 4ZZ -0.02292 0.00490 0.00000 0.00000 -0.01849 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 0.02133 0.00000 16 2 H 1S -0.06621 0.10805 0.00000 0.19915 0.11495 17 2S -0.03917 0.07583 0.00000 0.20735 0.11973 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00299 -0.00591 0.00000 -0.00401 -0.00508 20 3PZ 0.00172 -0.00341 0.00000 -0.00508 0.00188 21 3 H 1S -0.06621 0.10805 0.00000 -0.19915 0.11495 22 2S -0.03917 0.07583 0.00000 -0.20735 0.11973 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00299 0.00591 0.00000 -0.00401 0.00508 25 3PZ 0.00172 -0.00341 0.00000 0.00508 0.00188 26 4 H 1S -0.06618 0.10802 0.00000 0.00000 -0.22996 27 2S -0.03914 0.07579 0.00000 0.00000 -0.23948 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00481 0.00000 30 3PZ -0.00345 0.00683 0.00000 0.00000 -0.00694 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00001 0.00000 0.00000 0.03248 10 4XX -0.00713 0.00000 0.00000 0.00000 0.00056 11 4YY 0.00537 0.00000 0.00000 0.00575 -0.00004 12 4ZZ 0.00535 0.00000 0.00000 -0.00575 -0.00004 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 0.00663 0.00000 0.00000 16 2 H 1S 0.09102 0.00000 0.06189 0.03575 -0.00433 17 2S 0.06343 0.00000 0.06444 0.03723 -0.00309 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00494 0.00000 -0.00124 -0.00158 0.00024 20 3PZ -0.00285 0.00000 -0.00158 0.00058 0.00014 21 3 H 1S 0.09102 0.00000 -0.06189 0.03575 -0.00433 22 2S 0.06343 0.00000 -0.06444 0.03723 -0.00309 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00494 0.00000 -0.00124 0.00158 -0.00024 25 3PZ -0.00285 0.00000 0.00158 0.00058 0.00014 26 4 H 1S 0.09098 0.00000 0.00000 -0.07151 -0.00433 27 2S 0.06339 0.00000 0.00000 -0.07447 -0.00309 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00149 0.00000 0.00000 30 3PZ 0.00570 0.00000 0.00000 -0.00216 -0.00028 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00067 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 H 1S 0.00927 -0.00340 0.00000 0.00000 0.01265 17 2S 0.00857 -0.00462 0.00000 0.00000 0.01317 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00043 0.00013 0.00000 0.00000 -0.00025 20 3PZ 0.00001 -0.00019 0.00000 0.00000 -0.00032 21 3 H 1S 0.00927 -0.00340 0.00000 0.00000 -0.01265 22 2S 0.00857 -0.00462 0.00000 0.00000 -0.01317 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00043 -0.00013 0.00000 0.00000 -0.00025 25 3PZ 0.00001 -0.00019 0.00000 0.00000 0.00032 26 4 H 1S -0.00972 0.01559 0.00000 0.00000 0.00000 27 2S -0.01120 0.01516 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00031 30 3PZ -0.00020 0.00056 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.20081 0.19645 18 3PX 0.00000 0.00000 0.00000 19 3PY -0.00699 -0.00629 0.00000 0.00028 20 3PZ -0.00403 -0.00363 0.00000 0.00012 0.00014 21 3 H 1S -0.02585 -0.04504 0.00000 -0.00224 0.00200 22 2S -0.04504 -0.05952 0.00000 -0.00135 0.00265 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00224 0.00135 0.00000 -0.00019 0.00000 25 3PZ 0.00200 0.00265 0.00000 0.00000 -0.00001 26 4 H 1S -0.02584 -0.04507 0.00000 0.00061 -0.00294 27 2S -0.04506 -0.05958 0.00000 0.00162 -0.00250 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00285 0.00297 0.00000 -0.00006 -0.00007 30 3PZ 0.00095 -0.00015 0.00000 -0.00008 -0.00014 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19645 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00699 0.00629 0.00000 0.00028 25 3PZ -0.00403 -0.00363 0.00000 -0.00012 0.00014 26 4 H 1S -0.02584 -0.04507 0.00000 -0.00061 -0.00294 27 2S -0.04506 -0.05958 0.00000 -0.00162 -0.00250 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00285 -0.00297 0.00000 -0.00006 0.00007 30 3PZ 0.00095 -0.00015 0.00000 0.00008 -0.00014 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.20083 0.19651 28 3PX 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00807 0.00726 0.00000 0.00000 0.00035 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33591 6 3S -0.02888 0.15619 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06510 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06514 10 4XX -0.00135 -0.00722 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00356 0.00000 0.00000 0.00000 12 4ZZ -0.00209 0.00354 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 0.00000 0.06951 0.02315 17 2S -0.00421 0.03987 0.00000 0.06512 0.02169 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY -0.00010 0.00125 0.00000 0.00079 0.00101 20 3PZ -0.00003 0.00042 0.00000 0.00101 0.00006 21 3 H 1S -0.00196 0.03034 0.00000 0.06951 0.02315 22 2S -0.00421 0.03987 0.00000 0.06512 0.02169 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00010 0.00125 0.00000 0.00079 0.00101 25 3PZ -0.00003 0.00042 0.00000 0.00101 0.00006 26 4 H 1S -0.00196 0.03033 0.00000 0.00000 0.09265 27 2S -0.00421 0.03984 0.00000 0.00000 0.08683 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00071 0.00000 30 3PZ -0.00013 0.00167 0.00000 0.00000 0.00216 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.03248 10 4XX -0.00449 0.00000 0.00000 0.00000 0.00056 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00001 12 4ZZ 0.00337 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 0.00000 0.02465 0.00822 -0.00042 17 2S 0.04376 0.00000 0.03459 0.01153 -0.00109 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00056 0.00000 -0.00003 0.00013 -0.00002 20 3PZ 0.00019 0.00000 0.00013 0.00007 -0.00001 21 3 H 1S 0.03080 0.00000 0.02465 0.00822 -0.00042 22 2S 0.04376 0.00000 0.03459 0.01153 -0.00109 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00056 0.00000 -0.00003 0.00013 -0.00002 25 3PZ 0.00019 0.00000 0.00013 0.00007 -0.00001 26 4 H 1S 0.03078 0.00000 0.00000 0.03289 -0.00042 27 2S 0.04373 0.00000 0.00000 0.04616 -0.00109 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 30 3PZ 0.00074 0.00000 0.00000 0.00005 -0.00002 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00022 0.00137 13 4XY 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00135 16 2 H 1S 0.00353 -0.00065 0.00000 0.00000 0.00359 17 2S 0.00381 -0.00177 0.00000 0.00000 0.00121 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00009 -0.00003 0.00000 0.00000 0.00007 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 3 H 1S 0.00353 -0.00065 0.00000 0.00000 0.00359 22 2S 0.00381 -0.00177 0.00000 0.00000 0.00121 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00009 -0.00003 0.00000 0.00000 0.00007 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 4 H 1S -0.00094 0.00742 0.00000 0.00000 0.00000 27 2S -0.00395 0.00720 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 30 3PZ -0.00002 0.00023 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19645 18 3PX 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00028 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 21 3 H 1S -0.00013 -0.00402 0.00000 0.00001 0.00000 22 2S -0.00402 -0.01742 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 0.00000 0.00000 0.00001 27 2S -0.00403 -0.01745 0.00000 -0.00005 0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19645 23 3PX 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 26 4 H 1S -0.00013 -0.00403 0.00000 0.00000 0.00001 27 2S -0.00403 -0.01745 0.00000 -0.00005 0.00015 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.13220 0.19651 28 3PX 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00035 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59340 3 2PX 0.00000 4 2PY 0.67459 5 2PZ 0.67450 6 3S 0.51261 7 3PX 0.00000 8 3PY 0.21648 9 3PZ 0.21661 10 4XX -0.01713 11 4YY 0.01594 12 4ZZ 0.01590 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.01101 16 2 H 1S 0.52492 17 2S 0.50042 18 3PX 0.00000 19 3PY 0.00406 20 3PZ 0.00211 21 3 H 1S 0.52492 22 2S 0.50042 23 3PX 0.00000 24 3PY 0.00406 25 3PZ 0.00211 26 4 H 1S 0.52492 27 2S 0.50044 28 3PX 0.00000 29 3PY 0.00114 30 3PZ 0.00502 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673020 0.410815 0.410815 0.410803 2 H 0.410815 0.671520 -0.025391 -0.025436 3 H 0.410815 -0.025391 0.671520 -0.025436 4 H 0.410803 -0.025436 -0.025436 0.671598 Mulliken atomic charges: 1 1 B 0.094546 2 H -0.031508 3 H -0.031508 4 H -0.031530 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): = 34.0661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9775 YY= -9.0163 ZZ= -9.0180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6791 ZZ= -0.6807 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 2.3650 XYY= -0.0001 XXY= 0.0000 XXZ= 0.6394 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.9395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6225 YYYY= -22.5360 ZZZZ= -22.9450 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -5.0912 XXZZ= -5.1486 YYZZ= -7.6084 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425921985706D+00 E-N=-7.542455208645D+01 KE= 2.631787984906D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771406 10.797557 2 O -0.512534 0.904868 3 O -0.350846 0.728263 4 O -0.350738 0.728253 5 V -0.066053 0.640365 6 V 0.168383 0.935065 7 V 0.179223 0.644596 8 V 0.179349 0.644620 9 V 0.381133 1.276180 10 V 0.381164 1.276370 11 V 0.444138 1.575600 12 V 0.473848 1.100132 13 V 0.903164 2.068148 14 V 0.903394 2.068668 15 V 0.912999 2.206156 16 V 1.170806 1.998374 17 V 1.170898 1.998433 18 V 1.576015 2.551384 19 V 1.620364 2.662456 20 V 1.620839 2.662976 21 V 2.006182 2.767802 22 V 2.211912 2.992390 23 V 2.392149 3.186527 24 V 2.392499 3.186931 25 V 2.551859 3.393847 26 V 2.552362 3.394382 27 V 3.001790 4.298330 28 V 3.244660 4.545845 29 V 3.245029 4.546250 30 V 3.462686 7.477800 Total kinetic energy from orbitals= 2.631787984906D+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_opt_3 Storage needed: 2904 in NPA, 3721 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68892 2 B 1 S Val( 2S) 0.98293 -0.10397 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40511 5 B 1 px Val( 2p) 0.00000 -0.03568 6 B 1 px Ryd( 3p) 0.00000 0.41588 7 B 1 py Val( 2p) 0.85872 0.10705 8 B 1 py Ryd( 3p) 0.00000 0.37499 9 B 1 pz Val( 2p) 0.85872 0.10684 10 B 1 pz Ryd( 3p) 0.00000 0.37504 11 B 1 dxy Ryd( 3d) 0.00000 1.39258 12 B 1 dxz Ryd( 3d) 0.00000 1.39247 13 B 1 dyz Ryd( 3d) 0.00103 2.01282 14 B 1 dx2y2 Ryd( 3d) 0.00071 1.75885 15 B 1 dz2 Ryd( 3d) 0.00092 1.92830 16 H 2 S Val( 1S) 1.09851 -0.03980 17 H 2 S Ryd( 2S) 0.00012 0.73980 18 H 2 px Ryd( 2p) 0.00000 2.18370 19 H 2 py Ryd( 2p) 0.00034 2.73397 20 H 2 pz Ryd( 2p) 0.00012 2.41762 21 H 3 S Val( 1S) 1.09851 -0.03980 22 H 3 S Ryd( 2S) 0.00012 0.73980 23 H 3 px Ryd( 2p) 0.00000 2.18370 24 H 3 py Ryd( 2p) 0.00034 2.73397 25 H 3 pz Ryd( 2p) 0.00012 2.41762 26 H 4 S Val( 1S) 1.09855 -0.03979 27 H 4 S Ryd( 2S) 0.00012 0.73985 28 H 4 px Ryd( 2p) 0.00000 2.18370 29 H 4 py Ryd( 2p) 0.00001 2.25984 30 H 4 pz Ryd( 2p) 0.00045 2.89175 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 -0.09910 0.00000 1.09851 0.00059 1.09910 H 3 -0.09910 0.00000 1.09851 0.00059 1.09910 H 4 -0.09913 0.00000 1.09855 0.00059 1.09913 ======================================================================= * 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( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.7067 0.0000 0.4079 0.0000 0.0000 0.0000 0.0245 -0.0194 -0.0051 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0175 -0.0101 2. (1.99827) 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 0.0000 0.0000 -0.7067 0.0000 0.4079 0.0000 0.0000 0.0000 -0.0245 -0.0194 -0.0051 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0175 -0.0101 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 0.5771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8161 0.0000 0.0000 0.0000 0.0000 0.0018 0.0316 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0000 0.0202 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 0.00( 0.00%)d 1.00(100.00%) 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 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) B 1 s( 0.05%)p 0.66( 0.03%)d99.99( 99.92%) 15. (0.00000) RY*(10) B 1 s( 0.02%)p 5.95( 0.09%)d99.99( 99.90%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0593 -0.0352 17. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.38%)p99.99( 99.62%) 19. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 0.0593 -0.0352 21. (0.00000) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 3 s( 0.38%)p99.99( 99.62%) 23. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 0.0000 0.0692 25. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 4) H 4 s( 0.52%)p99.99( 99.48%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 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 0.0000 0.0000 0.7067 0.0000 0.4079 0.0000 0.0000 0.0000 0.0245 -0.0194 -0.0051 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0175 -0.0101 29. (0.00171) 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 0.0000 0.0000 -0.7067 0.0000 0.4079 0.0000 0.0000 0.0000 -0.0245 -0.0194 -0.0051 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0175 -0.0101 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 0.5771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8161 0.0000 0.0000 0.0000 0.0000 0.0018 0.0316 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 0.0000 0.0202 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 -0.43091 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43091 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43084 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68894 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40511 7. RY*( 2) B 1 0.00000 -0.03568 8. RY*( 3) B 1 0.00000 0.41588 9. RY*( 4) B 1 0.00000 0.37499 10. RY*( 5) B 1 0.00000 0.37504 11. RY*( 6) B 1 0.00000 1.39258 12. RY*( 7) B 1 0.00000 1.39247 13. RY*( 8) B 1 0.00000 2.00248 14. RY*( 9) B 1 0.00000 1.75323 15. RY*( 10) B 1 0.00000 1.91958 16. RY*( 1) H 2 0.00013 0.75924 17. RY*( 2) H 2 0.00000 2.18370 18. RY*( 3) H 2 0.00000 2.71823 19. RY*( 4) H 2 0.00001 2.41149 20. RY*( 1) H 3 0.00013 0.75924 21. RY*( 2) H 3 0.00000 2.18370 22. RY*( 3) H 3 0.00000 2.71823 23. RY*( 4) H 3 0.00001 2.41149 24. RY*( 1) H 4 0.00013 0.75940 25. RY*( 2) H 4 0.00001 2.25984 26. RY*( 3) H 4 0.00000 2.18370 27. RY*( 4) H 4 0.00000 2.86977 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 0.43835 ------------------------------- 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|UNPC-CHWS-LAP60|SP|RB3LYP|6-31G(d,p)|B1H3|JT2010|18-Oct-2012|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity||BH3_opt_3||0 ,1|B,0,0.00002111,0.,-0.09150682|H,0,-0.00000658,1.03279757,0.50427841 |H,0,-0.00000658,-1.03279757,0.50427841|H,0,-0.00000696,0.,-1.28388202 ||Version=EM64W-G09RevC.01|HF=-26.6153237|RMSD=3.286e-009|Dipole=0.000 0249,0.,0.0001475|Quadrupole=1.010956,-0.5048647,-0.5060913,0.,-0.0000 046,0.|PG=CS [SG(B1H1),X(H2)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 18 18:58:54 2012.