Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10076. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\abr17\Inorganic Year 2 Gaussian\Final versions\ABR_BH3 _FREQ.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19231 0. H 1.03257 -0.59615 0. H -1.03257 -0.59615 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192305 0.000000 3 1 0 1.032566 -0.596152 0.000000 4 1 0 -1.032566 -0.596152 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192305 0.000000 3 H 1.192304 2.065132 0.000000 4 H 1.192304 2.065132 2.065132 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192305 0.000000 3 1 0 -1.032566 -0.596152 0.000000 4 1 0 1.032566 -0.596152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1614636 235.1614636 117.5807318 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4261374972 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 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 (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6153236271 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.80D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.83D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.70D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.70D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77139 -0.51254 -0.35080 -0.35080 Alpha virt. eigenvalues -- -0.06605 0.16840 0.17929 0.17929 0.38114 Alpha virt. eigenvalues -- 0.38114 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91302 1.17085 1.17085 1.57604 1.62064 Alpha virt. eigenvalues -- 1.62064 2.00618 2.21193 2.39236 2.39236 Alpha virt. eigenvalues -- 2.55217 2.55217 3.00187 3.24492 3.24492 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77139 -0.51254 -0.35080 -0.35080 -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 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40983 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27980 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12740 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00898 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 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 -0.00070 0.16257 0.00000 0.28054 0.00000 17 2S 0.00307 0.11350 0.00000 0.29213 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.24296 -0.14027 0.00000 22 2S 0.00307 0.11350 -0.25299 -0.14606 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00511 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 0.24296 -0.14027 0.00000 27 2S 0.00307 0.11350 0.25299 -0.14606 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00511 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16840 0.17929 0.17929 0.38114 0.38114 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31841 0.00000 -0.98421 4 2PY 0.00000 -0.31841 0.00000 -0.98421 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57154 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84728 0.00000 1.34057 8 3PY 0.00000 -1.84728 0.00000 1.34057 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02907 0.00000 0.03335 0.00000 11 4YY 0.00874 0.02907 0.00000 -0.03335 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03357 0.00000 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 -0.07810 0.11077 0.00000 -0.22067 0.00000 17 2S -1.26390 1.91882 0.00000 -0.10050 0.00000 18 3PX 0.00000 0.00000 0.02363 0.00000 0.00416 19 3PY -0.00565 0.00364 0.00000 0.03947 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07810 -0.05538 0.09593 0.11034 0.19111 22 2S -1.26390 -0.95941 1.66175 0.05025 0.08703 23 3PX 0.00489 0.01181 0.00317 0.01529 0.03064 24 3PY 0.00282 -0.01681 -0.01181 0.01299 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07810 -0.05538 -0.09593 0.11034 -0.19111 27 2S -1.26390 -0.95941 -1.66175 0.05025 -0.08703 28 3PX -0.00489 -0.01181 0.00317 -0.01529 0.03064 29 3PY 0.00282 -0.01681 0.01181 0.01299 -0.01529 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44414 0.47384 0.90329 0.90329 0.91302 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49865 0.00000 0.00000 -1.40816 3 2PX 0.00000 0.00000 0.00000 -0.59259 0.00000 4 2PY 0.00000 0.00000 0.59259 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74756 0.00000 0.00000 3.38222 7 3PX 0.00000 0.00000 0.00000 1.46018 0.00000 8 3PY 0.00000 0.00000 -1.46018 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.37090 0.00000 0.15901 11 4YY 0.00000 -0.14030 -0.37090 0.00000 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26096 13 4XY 0.00000 0.00000 0.00000 -0.42828 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 -0.84358 0.00000 0.61223 17 2S 0.00000 -0.36586 1.87721 0.00000 -1.40628 18 3PX 0.00000 0.00000 0.00000 -0.04950 0.00000 19 3PY 0.00000 -0.00436 -0.07701 0.00000 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 0.42179 -0.73056 0.61223 22 2S 0.00000 -0.36586 -0.93860 1.62571 -1.40628 23 3PX 0.00000 0.00378 -0.05478 0.04538 -0.04613 24 3PY 0.00000 0.00218 0.01787 0.05478 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.42179 0.73056 0.61223 27 2S 0.00000 -0.36586 -0.93860 -1.62571 -1.40628 28 3PX 0.00000 -0.00378 0.05478 0.04538 0.04613 29 3PY 0.00000 0.00218 0.01787 -0.05478 -0.02663 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17085 1.17085 1.57604 1.62064 1.62064 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01255 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18693 4 2PY 0.00000 0.00000 0.00000 -0.18693 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40439 8 3PY 0.00000 0.00000 0.00000 -0.40439 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.69910 0.00000 11 4YY 0.00000 0.00000 -0.42597 -0.69910 0.00000 12 4ZZ 0.00000 0.00000 1.08900 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80725 14 4XZ 0.00000 0.86906 0.00000 0.00000 0.00000 15 4YZ 0.86906 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41367 0.74549 0.00000 17 2S 0.00000 0.00000 0.00187 -0.11380 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28430 19 3PY 0.00000 0.00000 0.07635 0.15179 0.00000 20 3PZ 0.22780 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41367 -0.37275 -0.64561 22 2S 0.00000 0.00000 0.00187 0.05690 0.09855 23 3PX 0.00000 0.00000 -0.06612 -0.05738 0.18492 24 3PY 0.00000 0.00000 -0.03818 0.25118 -0.05738 25 3PZ -0.11390 -0.19728 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41367 -0.37275 0.64561 27 2S 0.00000 0.00000 0.00187 0.05690 -0.09855 28 3PX 0.00000 0.00000 0.06612 0.05738 0.18492 29 3PY 0.00000 0.00000 -0.03818 0.25118 0.05738 30 3PZ -0.11390 0.19728 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21193 2.39236 2.39236 2.55217 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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29798 5 2PZ 0.00000 -0.17267 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47790 9 3PZ 0.00000 -0.20020 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34470 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34470 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.61577 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61577 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14456 17 2S 0.00000 0.00000 0.00000 0.00000 0.59259 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34241 20 3PZ 0.00000 0.60453 0.00000 0.83938 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.49778 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51977 25 3PZ 0.00000 0.60453 0.72693 -0.41969 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07228 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29629 28 3PX -0.28899 0.00000 0.00000 0.00000 0.49778 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51977 30 3PZ 0.00000 0.60453 -0.72693 -0.41969 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55217 3.00187 3.24492 3.24492 3.46266 1 1 B 1S 0.00000 -0.13585 0.00000 0.00000 -0.45577 2 2S 0.00000 1.19262 0.00000 0.00000 4.04084 3 2PX -0.29798 0.00000 -0.97607 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97607 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84627 0.00000 0.00000 0.72678 7 3PX -0.47790 0.00000 -0.18137 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18137 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13899 0.00000 -0.94169 -2.35330 11 4YY 0.00000 0.13899 0.00000 0.94169 -2.35330 12 4ZZ 0.00000 -0.79554 0.00000 0.00000 -1.89167 13 4XY -0.39802 0.00000 1.08737 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 0.00000 -0.24772 0.00000 -0.66376 0.31084 17 2S 0.00000 -0.45664 0.00000 -0.39136 -0.16886 18 3PX 0.80717 0.00000 -0.30366 0.00000 0.00000 19 3PY 0.00000 0.74035 0.00000 1.07817 -0.30176 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12519 -0.24772 -0.57483 0.33188 0.31084 22 2S -0.51320 -0.45664 -0.33892 0.19568 -0.16886 23 3PX -0.05502 -0.64116 -0.88454 0.33537 0.26133 24 3PY -0.49778 -0.37018 -0.33537 0.49729 0.15088 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12519 -0.24772 0.57483 0.33188 0.31084 27 2S 0.51320 -0.45664 0.33892 0.19568 -0.16886 28 3PX -0.05502 0.64116 -0.88454 -0.33537 -0.26133 29 3PY 0.49778 -0.37018 0.33537 0.49729 0.15088 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 0.00000 0.00000 0.00000 0.33593 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18422 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 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01848 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 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 -0.06620 0.10804 0.00000 0.22995 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.19914 -0.11498 0.00000 22 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 23 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 0.19914 -0.11498 0.00000 27 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 28 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 29 3PY -0.00172 0.00341 0.00509 0.00187 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 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 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 0.09100 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06341 0.00000 0.07443 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06341 -0.06446 -0.03722 0.00000 0.00857 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06341 0.06446 -0.03722 0.00000 0.00857 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 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 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01318 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 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 0.19646 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04505 -0.00285 -0.00095 0.00000 22 2S -0.04505 -0.05956 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00285 -0.00095 0.00000 27 2S -0.04505 -0.05956 0.00297 0.00015 0.00000 28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 29 3PY 0.00294 0.00249 0.00007 -0.00014 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 0.00699 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00224 -0.00200 0.00000 27 2S -0.04505 -0.05956 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 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 0.19646 28 3PX -0.00699 -0.00629 0.00028 29 3PY 0.00403 0.00363 -0.00012 0.00014 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 0.33593 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 0.00000 0.09266 0.00000 17 2S -0.00421 0.03986 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.06950 0.02317 0.00000 22 2S -0.00421 0.03986 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.06950 0.02317 0.00000 27 2S -0.00421 0.03986 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 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 0.00000 0.03287 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03460 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 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 0.19646 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 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 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 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 0.19646 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 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 0.67457 5 2PZ 0.00000 6 3S 0.51259 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 0.50041 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50041 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50041 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673013 0.410817 0.410817 0.410817 2 H 0.410817 0.671539 -0.025422 -0.025422 3 H 0.410817 -0.025422 0.671539 -0.025422 4 H 0.410817 -0.025422 -0.025422 0.671539 Mulliken charges: 1 1 B 0.094535 2 H -0.031512 3 H -0.031512 4 H -0.031512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513674 2 H -0.171217 3 H -0.171223 4 H -0.171223 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8251 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= -9.0170 YY= -9.0170 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= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5335 YYYY= -22.5335 ZZZZ= -6.6223 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5112 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426137497203D+00 E-N=-7.542506811101D+01 KE= 2.631798446714D+01 Symmetry A1 KE= 2.486143211203D+01 Symmetry A2 KE= 5.915041847109D-34 Symmetry B1 KE= 1.456552355112D+00 Symmetry B2 KE= 3.774493409794D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771395 10.797553 2 (A1')--O -0.512539 0.904886 3 (E')--O -0.350795 0.728276 4 (E')--O -0.350795 0.728276 5 (A2")--V -0.066052 0.640359 6 (A1')--V 0.168398 0.935046 7 (E')--V 0.179294 0.644584 8 (E')--V 0.179294 0.644584 9 (E')--V 0.381144 1.276264 10 (E')--V 0.381144 1.276264 11 (A2")--V 0.444138 1.575603 12 (A1')--V 0.473838 1.100118 13 (E')--V 0.903294 2.068420 14 (E')--V 0.903294 2.068420 15 (A1')--V 0.913020 2.206201 16 (E")--V 1.170852 1.998407 17 (E")--V 1.170852 1.998407 18 (A1')--V 1.576043 2.551432 19 (E')--V 1.620638 2.662775 20 (E')--V 1.620638 2.662775 21 (A2')--V 2.006181 2.767809 22 (A2")--V 2.211930 2.992421 23 (E")--V 2.392358 3.186767 24 (E")--V 2.392358 3.186767 25 (E')--V 2.552169 3.394192 26 (E')--V 2.552169 3.394192 27 (A1')--V 3.001865 4.298274 28 (E')--V 3.244923 4.546191 29 (E')--V 3.244923 4.546191 30 (A1')--V 3.462656 7.477914 Total kinetic energy from orbitals= 2.631798446714D+01 Exact polarizability: 15.869 0.000 15.869 0.000 0.000 8.184 Approx polarizability: 18.729 0.000 18.729 0.000 0.000 10.593 ******************************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 frequency and MOs Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 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 0.10696 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85873 0.10696 8 B 1 py Ryd( 3p) 0.00000 0.37501 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 2.01325 12 B 1 dxz Ryd( 3d) 0.00000 1.39254 13 B 1 dyz Ryd( 3d) 0.00000 1.39254 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01325 15 B 1 dz2 Ryd( 3d) 0.00060 1.67362 16 H 2 S Val( 1S) 1.09852 -0.03978 17 H 2 S Ryd( 2S) 0.00012 0.73981 18 H 2 px Ryd( 2p) 0.00001 2.25983 19 H 2 py Ryd( 2p) 0.00045 2.89184 20 H 2 pz Ryd( 2p) 0.00000 2.18372 21 H 3 S Val( 1S) 1.09852 -0.03978 22 H 3 S Ryd( 2S) 0.00012 0.73981 23 H 3 px Ryd( 2p) 0.00034 2.73384 24 H 3 py Ryd( 2p) 0.00012 2.41783 25 H 3 pz Ryd( 2p) 0.00000 2.18372 26 H 4 S Val( 1S) 1.09852 -0.03978 27 H 4 S Ryd( 2S) 0.00012 0.73981 28 H 4 px Ryd( 2p) 0.00034 2.73384 29 H 4 py Ryd( 2p) 0.00012 2.41783 30 H 4 pz Ryd( 2p) 0.00000 2.18372 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 ( 99.931% 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( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 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 0.0000 -0.0202 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 -0.7067 0.0000 -0.4080 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 0.0175 0.0101 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 0.7067 0.0000 -0.4080 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 -0.0175 0.0101 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 0.0000 -0.0690 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 0.0597 0.0345 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 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 -0.0597 0.0345 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 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 0.0000 0.0000 0.8160 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 0.0000 -0.0202 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 -0.7067 0.0000 -0.4080 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 0.0175 0.0101 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 0.7067 0.0000 -0.4080 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 -0.0175 0.0101 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 -6.68892 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 0.37501 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 2.00291 12. RY*( 7) B 1 0.00000 1.39254 13. RY*( 8) B 1 0.00000 1.39254 14. RY*( 9) B 1 0.00000 2.00291 15. RY*( 10) B 1 0.00001 1.66963 16. RY*( 1) H 2 0.00013 0.75928 17. RY*( 2) H 2 0.00001 2.25983 18. RY*( 3) H 2 0.00000 2.86994 19. RY*( 4) H 2 0.00000 2.18372 20. RY*( 1) H 3 0.00013 0.75928 21. RY*( 2) H 3 0.00000 2.71793 22. RY*( 3) H 3 0.00001 2.41184 23. RY*( 4) H 3 0.00000 2.18372 24. RY*( 1) H 4 0.00013 0.75928 25. RY*( 2) H 4 0.00000 2.71793 26. RY*( 3) H 4 0.00001 2.41184 27. RY*( 4) H 4 0.00000 2.18372 28. BD*( 1) B 1 - H 2 0.00171 0.43843 29. BD*( 1) B 1 - H 3 0.00171 0.43843 30. BD*( 1) B 1 - H 4 0.00171 0.43843 ------------------------------- 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 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5936 -1.5614 -0.0055 0.6514 6.9319 7.1055 Low frequencies --- 1162.9677 1213.1634 1213.1661 Diagonal vibrational polarizability: 0.7180487 0.7179485 1.8415337 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1162.9677 1213.1634 1213.1661 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9986 0.9601 0.9601 IR Inten -- 92.5512 14.0538 14.0574 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2582.3761 2715.5558 2715.5570 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9598 4.8981 4.8981 IR Inten -- 0.0000 126.3267 126.3171 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 -0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 4 1 -0.50 0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.67448 7.67448 15.34895 X 0.27141 0.96246 0.00000 Y 0.96246 -0.27141 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28596 11.28596 5.64298 Rotational constants (GHZ): 235.16146 235.16146 117.58073 Zero-point vibrational energy 69400.1 (Joules/Mol) 16.58702 (Kcal/Mol) Vibrational temperatures: 1673.25 1745.47 1745.47 3715.46 3907.07 (Kelvin) 3907.08 Zero-point correction= 0.026433 (Hartree/Particle) Thermal correction to Energy= 0.029317 Thermal correction to Enthalpy= 0.030261 Thermal correction to Gibbs Free Energy= 0.008882 Sum of electronic and zero-point Energies= -26.588891 Sum of electronic and thermal Energies= -26.586007 Sum of electronic and thermal Enthalpies= -26.585062 Sum of electronic and thermal Free Energies= -26.606442 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.397 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.619 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.821654D-04 -4.085311 -9.406776 Total V=0 0.118315D+09 8.073041 18.588865 Vib (Bot) 0.701027D-12 -12.154265 -27.986229 Vib (V=0) 0.100946D+01 0.004087 0.009411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567262D+02 1.753783 4.038235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000013508 0.000000000 3 1 0.000011698 -0.000006754 0.000000000 4 1 -0.000011698 -0.000006754 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013508 RMS 0.000006754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.41910 Y1 0.00000 0.41910 Z1 0.00000 0.00000 0.12140 X2 -0.04035 0.00000 0.00000 0.03344 Y2 0.00000 -0.23905 0.00000 0.00000 0.25069 Z2 0.00000 0.00000 -0.04047 0.00000 0.00000 X3 -0.18938 0.08604 0.00000 0.00346 -0.00125 Y3 0.08604 -0.09003 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04047 0.00000 0.00000 X4 -0.18938 -0.08604 0.00000 0.00346 0.00125 Y4 -0.08604 -0.09003 0.00000 -0.01731 -0.00582 Z4 0.00000 0.00000 -0.04047 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01349 X3 0.00000 0.19638 Y3 0.00000 -0.09407 0.08775 Z3 0.01349 0.00000 0.00000 0.01349 X4 0.00000 -0.01045 -0.00928 0.00000 0.19637 Y4 0.00000 0.00928 0.00809 0.00000 0.09407 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08775 Z4 0.00000 0.01349 ITU= 0 Eigenvalues --- 0.07544 0.07544 0.13869 0.25434 0.56264 Eigenvalues --- 0.56264 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 7.87D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25313 0.00001 0.00000 0.00005 0.00005 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95127 0.00001 0.00000 0.00005 0.00005 1.95131 Y3 -1.12656 -0.00001 0.00000 -0.00003 -0.00003 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95127 -0.00001 0.00000 -0.00005 -0.00005 -1.95131 Y4 -1.12657 -0.00001 0.00000 -0.00003 -0.00003 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-1.076094D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-009|Freq|RB3LYP|6-31G(d,p)|B1H3|ABR17|1 6-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||BH3 frequency and MOs||0,1|B,0.,0.000000125,0.|H,-0.000000426,1.1923 05,0.|H,1.0325665238,-0.5961519435,0.|H,-1.0325660978,-0.5961526815,0. ||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.315e-009| RMSF=6.754e-006|ZeroPoint=0.0264331|Thermal=0.029317|Dipole=0.,0.,0.|D ipoleDeriv=0.5332586,0.,0.,0.,0.5332067,0.,0.,0.,0.4745569,-0.0877015, 0.,0.,0.,-0.2677738,0.,0.,0.,-0.1581748,-0.2227672,0.0779649,0.,0.0779 571,-0.132718,0.,0.,0.,-0.1581829,-0.2227671,-0.077965,0.,-0.0779572,- 0.1327181,0.,0.,0.,-0.1581829|Polar=15.868578,0.,15.868671,0.,0.,8.184 0714|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41910389,0.,0.41910376,0.,0.,0 .12140250,-0.04035193,0.00000007,0.,0.03343701,0.00000007,-0.23905386, 0.,-0.00000008,0.25068765,0.,0.,-0.04047008,0.,0.,0.01349125,-0.189377 24,0.08604077,0.,0.00345679,-0.00124900,0.,0.19637506,0.08604044,-0.09 002612,0.,0.01731035,-0.00581622,0.,-0.09407225,0.08774960,0.,0.,-0.04 046815,0.,0.,0.01348942,0.,0.,0.01349125,-0.18937712,-0.08604084,0.,0. 00345680,0.00124900,0.,-0.01045273,-0.00927968,0.,0.19637492,-0.086040 51,-0.09002624,0.,-0.01731034,-0.00581623,0.,0.00927967,0.00809331,0., 0.09407233,0.08774973,0.,0.,-0.04046815,0.,0.,0.01348942,0.,0.,0.01348 942,0.,0.,0.01349125||0.,0.,0.,0.,-0.00001351,0.,-0.00001170,0.0000067 5,0.,0.00001170,0.00000675,0.|||@ HO! SUCH BUGS AND GOBLINS IN MY LIFE! -- HAMLET, ACT 5, SCENE 2 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 14:46:37 2019.