Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3504. 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 21-May-2019 ****************************************** %chk=H:\2nd Year Comp Inorganic\mm_bh3_freq_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-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 MO's ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19266 0. H 1.03288 -0.59633 0. H -1.03288 -0.59633 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 1.192662 0.000000 3 1 0 1.032876 -0.596331 0.000000 4 1 0 -1.032876 -0.596331 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192662 0.000000 3 H 1.192662 2.065751 0.000000 4 H 1.192662 2.065751 2.065752 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 1.192662 0.000000 3 1 0 1.032876 -0.596331 0.000000 4 1 0 -1.032876 -0.596331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0206534 235.0206534 117.5103267 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 7.4239138501 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= 4.20D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=994491. 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) = -26.6153234887 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -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=971156. 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= 8.59D+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= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.78D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.88D-07 5.53D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.71D-10 8.01D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.69D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.33D-17 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 -- -6.77151 -0.51248 -0.35076 -0.35076 Alpha virt. eigenvalues -- -0.06607 0.16824 0.17921 0.17921 0.38119 Alpha virt. eigenvalues -- 0.38119 0.44410 0.47393 0.90314 0.90314 Alpha virt. eigenvalues -- 0.91278 1.17086 1.17086 1.57575 1.62027 Alpha virt. eigenvalues -- 1.62027 2.00619 2.21174 2.39201 2.39201 Alpha virt. eigenvalues -- 2.55156 2.55156 3.00109 3.24412 3.24412 Alpha virt. eigenvalues -- 3.46296 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77151 -0.51248 -0.35076 -0.35076 -0.06607 1 1 B 1S 0.99266 -0.19933 0.00000 0.00000 0.00000 2 2S 0.05461 0.33253 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40977 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40977 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48413 6 3S -0.01701 0.27991 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12743 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12743 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00899 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 0.16254 0.00000 0.28052 0.00000 17 2S 0.00307 0.11352 0.00000 0.29219 0.00000 18 3PX 0.00000 0.00000 0.00586 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 0.16254 0.24294 -0.14026 0.00000 22 2S 0.00307 0.11352 0.25304 -0.14610 0.00000 23 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 24 3PY 0.00016 0.00510 0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16254 -0.24294 -0.14026 0.00000 27 2S 0.00307 0.11352 -0.25304 -0.14610 0.00000 28 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 29 3PY 0.00016 0.00510 -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 -- 0.16824 0.17921 0.17921 0.38119 0.38119 1 1 B 1S -0.16534 0.00000 0.00000 0.00000 0.00000 2 2S 0.24496 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31869 0.00000 -0.98435 4 2PY 0.00000 -0.31869 0.00000 -0.98435 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56926 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84615 0.00000 1.34134 8 3PY 0.00000 -1.84615 0.00000 1.34134 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00872 -0.02906 0.00000 0.03340 0.00000 11 4YY 0.00872 0.02906 0.00000 -0.03340 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03356 0.00000 0.03856 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 -0.07820 0.11078 0.00000 -0.22062 0.00000 17 2S -1.26297 1.91768 0.00000 -0.10136 0.00000 18 3PX 0.00000 0.00000 0.02362 0.00000 0.00419 19 3PY -0.00566 0.00365 0.00000 0.03950 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07820 -0.05539 -0.09594 0.11031 -0.19106 22 2S -1.26297 -0.95884 -1.66076 0.05068 -0.08778 23 3PX -0.00490 -0.01181 0.00317 -0.01529 0.03067 24 3PY 0.00283 -0.01680 0.01181 0.01302 -0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07820 -0.05539 0.09594 0.11031 0.19106 27 2S -1.26297 -0.95884 1.66076 0.05068 0.08778 28 3PX 0.00490 0.01181 0.00317 0.01529 0.03067 29 3PY 0.00283 -0.01680 -0.01181 0.01302 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 -- 0.44410 0.47393 0.90314 0.90314 0.91278 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05071 2 2S 0.00000 -1.49879 0.00000 0.00000 -1.40810 3 2PX 0.00000 0.00000 0.00000 0.59251 0.00000 4 2PY 0.00000 0.00000 0.59251 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74674 0.00000 0.00000 3.38080 7 3PX 0.00000 0.00000 0.00000 -1.45953 0.00000 8 3PY 0.00000 0.00000 -1.45953 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14032 0.37068 0.00000 0.15889 11 4YY 0.00000 -0.14032 -0.37068 0.00000 0.15889 12 4ZZ 0.00000 0.04427 0.00000 0.00000 -0.26071 13 4XY 0.00000 0.00000 0.00000 0.42802 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 -0.28184 -0.84383 0.00000 0.61228 17 2S 0.00000 -0.36552 1.87663 0.00000 -1.40585 18 3PX 0.00000 0.00000 0.00000 0.04946 0.00000 19 3PY 0.00000 -0.00431 -0.07685 0.00000 0.05317 20 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28184 0.42192 -0.73078 0.61228 22 2S 0.00000 -0.36552 -0.93831 1.62521 -1.40585 23 3PX 0.00000 -0.00373 0.05469 -0.04527 0.04605 24 3PY 0.00000 0.00215 0.01788 0.05469 -0.02658 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28184 0.42192 0.73078 0.61228 27 2S 0.00000 -0.36552 -0.93831 -1.62521 -1.40585 28 3PX 0.00000 0.00373 -0.05469 -0.04527 -0.04605 29 3PY 0.00000 0.00215 0.01788 -0.05469 -0.02658 30 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57575 1.62027 1.62027 1 1 B 1S 0.00000 0.00000 0.06772 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01192 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18630 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18630 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57343 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40468 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40468 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42594 0.00000 0.69920 11 4YY 0.00000 0.00000 -0.42594 0.00000 -0.69920 12 4ZZ 0.00000 0.00000 1.08887 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80737 0.00000 14 4XZ 0.86912 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86912 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41339 0.00000 0.74512 17 2S 0.00000 0.00000 0.00189 0.00000 -0.11358 18 3PX 0.00000 0.00000 0.00000 0.28420 0.00000 19 3PY 0.00000 0.00000 0.07638 0.00000 0.15175 20 3PZ 0.00000 0.22783 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41339 0.64530 -0.37256 22 2S 0.00000 0.00000 0.00189 -0.09836 0.05679 23 3PX 0.00000 0.00000 0.06615 0.18486 0.05735 24 3PY 0.00000 0.00000 -0.03819 0.05735 0.25108 25 3PZ 0.19730 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41339 -0.64530 -0.37256 27 2S 0.00000 0.00000 0.00189 0.09836 0.05679 28 3PX 0.00000 0.00000 -0.06615 0.18486 -0.05735 29 3PY 0.00000 0.00000 -0.03819 -0.05735 0.25108 30 3PZ -0.19730 -0.11391 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21174 2.39201 2.39201 2.55156 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 -0.29754 5 2PZ 0.00000 -0.17232 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 -0.47807 9 3PZ 0.00000 -0.20031 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34439 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34439 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 -0.61546 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61546 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14453 17 2S 0.00000 0.00000 0.00000 0.00000 0.59243 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34225 20 3PZ 0.00000 0.60449 0.00000 0.83927 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29622 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49769 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51978 25 3PZ 0.00000 0.60449 0.72683 -0.41964 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29622 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49769 29 3PY 0.50054 0.00000 0.00000 0.00000 0.51978 30 3PZ 0.00000 0.60449 -0.72683 -0.41964 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55156 3.00109 3.24412 3.24412 3.46296 1 1 B 1S 0.00000 -0.13628 0.00000 0.00000 -0.45564 2 2S 0.00000 1.19412 0.00000 0.00000 4.04059 3 2PX -0.29754 0.00000 0.00000 -0.97490 0.00000 4 2PY 0.00000 0.00000 0.97490 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84720 0.00000 0.00000 0.72555 7 3PX -0.47807 0.00000 0.00000 -0.18171 0.00000 8 3PY 0.00000 0.00000 0.18171 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13714 -0.94106 0.00000 -2.35327 11 4YY 0.00000 0.13714 0.94106 0.00000 -2.35327 12 4ZZ 0.00000 -0.79678 0.00000 0.00000 -1.89127 13 4XY -0.39766 0.00000 0.00000 1.08664 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 -0.24696 -0.66264 0.00000 0.31063 17 2S 0.00000 -0.45678 -0.39151 0.00000 -0.16830 18 3PX 0.80713 0.00000 0.00000 -0.30342 0.00000 19 3PY 0.00000 0.73991 1.07786 0.00000 -0.30230 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12517 -0.24696 0.33132 0.57386 0.31063 22 2S 0.51306 -0.45678 0.19575 0.33906 -0.16830 23 3PX -0.05490 0.64078 -0.33534 -0.88425 -0.26180 24 3PY 0.49769 -0.36996 0.49703 0.33534 0.15115 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12517 -0.24696 0.33132 -0.57386 0.31063 27 2S -0.51306 -0.45678 0.19575 -0.33906 -0.16830 28 3PX -0.05490 -0.64078 0.33534 -0.88425 0.26180 29 3PY -0.49769 -0.36996 0.49703 -0.33534 0.15115 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33583 4 2PY 0.00000 0.00000 0.00000 0.33583 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14535 0.18430 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00491 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -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 -0.06618 0.10802 0.00000 0.22990 0.00000 17 2S -0.03916 0.07583 0.00000 0.23946 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06618 0.10802 0.19910 -0.11495 0.00000 22 2S -0.03916 0.07583 0.20738 -0.11973 0.00000 23 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 24 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06618 0.10802 -0.19910 -0.11495 0.00000 27 2S -0.03916 0.07583 -0.20738 -0.11973 0.00000 28 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 29 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15728 7 3PX 0.00000 0.03248 8 3PY 0.00000 0.00000 0.03248 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 0.09102 0.00000 0.07149 0.00000 -0.00972 17 2S 0.06344 0.00000 0.07447 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 0.09102 0.06192 -0.03575 0.00000 0.00926 22 2S 0.06344 0.06449 -0.03723 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 0.09102 -0.06192 -0.03575 0.00000 0.00926 27 2S 0.06344 -0.06449 -0.03723 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 0.21023 17 2S 0.20083 0.19654 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04507 0.00285 -0.00094 0.00000 22 2S -0.04507 -0.05958 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 -0.02585 -0.04507 -0.00285 -0.00094 0.00000 27 2S -0.04507 -0.05958 -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 0.21023 22 2S 0.20083 0.19654 23 3PX -0.00698 -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 -0.02585 -0.04507 -0.00224 -0.00199 0.00000 27 2S -0.04507 -0.05958 -0.00135 -0.00265 0.00000 28 3PX 0.00224 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -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 0.21023 27 2S 0.20083 0.19654 28 3PX 0.00698 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33583 4 2PY 0.00000 0.00000 0.00000 0.33583 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15624 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03031 0.00000 0.09259 0.00000 17 2S -0.00421 0.03985 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 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 0.03031 0.06945 0.02315 0.00000 22 2S -0.00421 0.03985 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 0.03031 0.06945 0.02315 0.00000 27 2S -0.00421 0.03985 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 0.15728 7 3PX 0.00000 0.03248 8 3PY 0.00000 0.00000 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04376 0.00000 0.04616 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 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04376 0.03462 0.01154 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 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04376 0.03462 0.01154 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 0.21023 17 2S 0.13221 0.19654 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 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21023 22 2S 0.13221 0.19654 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21023 27 2S 0.13221 0.19654 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 0.59337 3 2PX 0.67437 4 2PY 0.67437 5 2PZ 0.00000 6 3S 0.51280 7 3PX 0.21661 8 3PY 0.21661 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52482 17 2S 0.50055 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52482 22 2S 0.50055 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52482 27 2S 0.50055 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673125 0.410756 0.410756 0.410756 2 H 0.410756 0.671602 -0.025411 -0.025411 3 H 0.410756 -0.025411 0.671602 -0.025411 4 H 0.410756 -0.025411 -0.025411 0.671602 Mulliken charges: 1 1 B 0.094607 2 H -0.031536 3 H -0.031536 4 H -0.031536 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513800 2 H -0.171263 3 H -0.171266 4 H -0.171266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000005 Electronic spatial extent (au): = 33.8370 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= -9.0182 YY= -9.0182 ZZ= -6.9786 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= 0.1138 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1138 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5450 YYYY= -22.5450 ZZZZ= -6.6245 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5150 XXZZ= -5.0929 YYZZ= -5.0929 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423913850140D+00 E-N=-7.541974768354D+01 KE= 2.631690666442D+01 Symmetry A1 KE= 2.486073003024D+01 Symmetry A2 KE= 5.907890609267D-34 Symmetry B1 KE= 1.456176634174D+00 Symmetry B2 KE= 3.772108118246D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771507 10.797585 2 (A1')--O -0.512484 0.904692 3 (E')--O -0.350759 0.728088 4 (E')--O -0.350759 0.728088 5 (A2")--V -0.066068 0.640385 6 (A1')--V 0.168242 0.935264 7 (E')--V 0.179210 0.644785 8 (E')--V 0.179210 0.644785 9 (E')--V 0.381192 1.276395 10 (E')--V 0.381192 1.276395 11 (A2")--V 0.444105 1.575600 12 (A1')--V 0.473930 1.100272 13 (E')--V 0.903139 2.068273 14 (E')--V 0.903139 2.068273 15 (A1')--V 0.912777 2.205805 16 (E")--V 1.170857 1.998372 17 (E")--V 1.170857 1.998372 18 (A1')--V 1.575752 2.550940 19 (E')--V 1.620267 2.662165 20 (E')--V 1.620267 2.662165 21 (A2')--V 2.006187 2.767740 22 (A2")--V 2.211745 2.992106 23 (E")--V 2.392005 3.186372 24 (E")--V 2.392005 3.186372 25 (E')--V 2.551560 3.393400 26 (E')--V 2.551560 3.393400 27 (A1')--V 3.001092 4.298844 28 (E')--V 3.244115 4.544695 29 (E')--V 3.244115 4.544695 30 (A1')--V 3.462957 7.476780 Total kinetic energy from orbitals= 2.631690666442D+01 Exact polarizability: 15.878 0.000 15.877 0.000 0.000 8.186 Approx polarizability: 18.741 0.000 18.741 0.000 0.000 10.596 ******************************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 MO's 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 -6.68908 2 B 1 S Val( 2S) 0.98313 -0.10422 3 B 1 S Ryd( 3S) 0.00000 0.54795 4 B 1 S Ryd( 4S) 0.00000 3.40531 5 B 1 px Val( 2p) 0.85866 0.10676 6 B 1 px Ryd( 3p) 0.00000 0.37505 7 B 1 py Val( 2p) 0.85866 0.10676 8 B 1 py Ryd( 3p) 0.00000 0.37505 9 B 1 pz Val( 2p) 0.00000 -0.03573 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01254 12 B 1 dxz Ryd( 3d) 0.00000 1.39239 13 B 1 dyz Ryd( 3d) 0.00000 1.39239 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01254 15 B 1 dz2 Ryd( 3d) 0.00060 1.67336 16 H 2 S Val( 1S) 1.09850 -0.03993 17 H 2 S Ryd( 2S) 0.00012 0.73985 18 H 2 px Ryd( 2p) 0.00001 2.25959 19 H 2 py Ryd( 2p) 0.00045 2.89128 20 H 2 pz Ryd( 2p) 0.00000 2.18353 21 H 3 S Val( 1S) 1.09850 -0.03993 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00034 2.73336 24 H 3 py Ryd( 2p) 0.00012 2.41751 25 H 3 pz Ryd( 2p) 0.00000 2.18353 26 H 4 S Val( 1S) 1.09850 -0.03993 27 H 4 S Ryd( 2S) 0.00012 0.73985 28 H 4 px Ryd( 2p) 0.00034 2.73336 29 H 4 py Ryd( 2p) 0.00012 2.41751 30 H 4 pz Ryd( 2p) 0.00000 2.18353 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 0.29725 1.99964 2.70045 0.00266 4.70275 H 2 -0.09908 0.00000 1.09850 0.00059 1.09908 H 3 -0.09908 0.00000 1.09850 0.00059 1.09908 H 4 -0.09908 0.00000 1.09850 0.00059 1.09908 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99442 0.00558 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99478 ( 99.913% of 6) ================== ============================ Total Lewis 7.99442 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00516 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00558 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -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. (1.99826) 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. (1.99826) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 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 -0.0692 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 -0.0599 0.0346 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 0.0599 0.0346 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. (0.00172) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -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. (0.00172) 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. (0.00172) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 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 1.99826 -0.43082 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43082 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43082 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68910 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54795 6. RY*( 1) B 1 0.00000 3.40531 7. RY*( 2) B 1 0.00000 0.37505 8. RY*( 3) B 1 0.00000 0.37505 9. RY*( 4) B 1 0.00000 -0.03573 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00221 12. RY*( 7) B 1 0.00000 1.39239 13. RY*( 8) B 1 0.00000 1.39239 14. RY*( 9) B 1 0.00000 2.00221 15. RY*( 10) B 1 0.00001 1.66937 16. RY*( 1) H 2 0.00013 0.75938 17. RY*( 2) H 2 0.00001 2.25959 18. RY*( 3) H 2 0.00000 2.86933 19. RY*( 4) H 2 0.00000 2.18353 20. RY*( 1) H 3 0.00013 0.75938 21. RY*( 2) H 3 0.00000 2.71742 22. RY*( 3) H 3 0.00001 2.41150 23. RY*( 4) H 3 0.00000 2.18353 24. RY*( 1) H 4 0.00013 0.75938 25. RY*( 2) H 4 0.00000 2.71742 26. RY*( 3) H 4 0.00001 2.41150 27. RY*( 4) H 4 0.00000 2.18353 28. BD*( 1) B 1 - H 2 0.00172 0.43798 29. BD*( 1) B 1 - H 3 0.00172 0.43798 30. BD*( 1) B 1 - H 4 0.00172 0.43798 ------------------------------- Total Lewis 7.99442 ( 99.9302%) Valence non-Lewis 0.00516 ( 0.0646%) 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 --- -0.1187 -0.0049 -0.0012 42.2482 42.2484 43.3387 Low frequencies --- 1163.5889 1213.5519 1213.5521 Diagonal vibrational polarizability: 0.7194008 0.7193689 1.8386600 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 -- 1163.5889 1213.5519 1213.5521 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9996 0.9607 0.9607 IR Inten -- 92.5055 14.0836 14.0831 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.10 0.00 0.00 0.00 0.10 0.00 2 1 0.00 0.00 -0.57 0.81 0.00 0.00 0.00 0.08 0.00 3 1 0.00 0.00 -0.57 0.14 0.39 0.00 -0.39 -0.59 0.00 4 1 0.00 0.00 -0.57 0.14 -0.39 0.00 0.39 -0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2580.4349 2713.3643 2713.3652 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9539 4.8902 4.8902 IR Inten -- 0.0000 126.4066 126.4006 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 -- 7.67907 7.67907 15.35815 X 0.98918 0.14672 0.00000 Y -0.14672 0.98918 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27920 11.27920 5.63960 Rotational constants (GHZ): 235.02065 235.02065 117.51033 Zero-point vibrational energy 69370.6 (Joules/Mol) 16.57997 (Kcal/Mol) Vibrational temperatures: 1674.14 1746.03 1746.03 3712.67 3903.92 (Kelvin) 3903.92 Zero-point correction= 0.026422 (Hartree/Particle) Thermal correction to Energy= 0.029306 Thermal correction to Enthalpy= 0.030250 Thermal correction to Gibbs Free Energy= 0.008870 Sum of electronic and zero-point Energies= -26.588902 Sum of electronic and thermal Energies= -26.586018 Sum of electronic and thermal Enthalpies= -26.585074 Sum of electronic and thermal Free Energies= -26.606454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.390 6.586 44.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.007 Vibrational 16.612 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.832213D-04 -4.079765 -9.394007 Total V=0 0.118419D+09 8.073422 18.589741 Vib (Bot) 0.709399D-12 -12.149110 -27.974359 Vib (V=0) 0.100943D+01 0.004078 0.009389 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567771D+02 1.754174 4.039134 ***** 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 -0.000160932 0.000000000 3 1 -0.000139371 0.000080466 0.000000000 4 1 0.000139371 0.000080466 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160932 RMS 0.000080466 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 0.41857 Y1 0.00000 0.41857 Z1 0.00000 0.00000 0.12154 X2 -0.04039 0.00000 0.00000 0.03348 Y2 0.00000 -0.23866 0.00000 0.00000 0.25029 Z2 0.00000 0.00000 -0.04051 0.00000 0.00000 X3 -0.18909 0.08585 0.00000 0.00345 -0.00124 Y3 0.08585 -0.08996 0.00000 0.01730 -0.00582 Z3 0.00000 0.00000 -0.04051 0.00000 0.00000 X4 -0.18909 -0.08585 0.00000 0.00345 0.00124 Y4 -0.08585 -0.08996 0.00000 -0.01730 -0.00582 Z4 0.00000 0.00000 -0.04051 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01355 X3 0.00000 0.19609 Y3 0.00000 -0.09388 0.08769 Z3 0.01348 0.00000 0.00000 0.01355 X4 0.00000 -0.01045 -0.00927 0.00000 0.19609 Y4 0.00000 0.00927 0.00809 0.00000 0.09388 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08769 Z4 0.00000 0.01355 ITU= 0 Eigenvalues --- 0.07548 0.07548 0.13884 0.25396 0.56179 Eigenvalues --- 0.56180 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 6.52D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 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 2.25380 -0.00016 0.00000 -0.00063 -0.00063 2.25317 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95185 -0.00014 0.00000 -0.00055 -0.00055 1.95130 Y3 -1.12690 0.00008 0.00000 0.00032 0.00032 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95185 0.00014 0.00000 0.00055 0.00055 -1.95130 Y4 -1.12690 0.00008 0.00000 0.00032 0.00032 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.529731D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-024|Freq|RB3LYP|6-31G(d,p)|B1H3|MM1517| 21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||BH3 frequency and MO's||0,1|B,0.,0.,0.|H,0. 0000002049,1.192662,0.|H,1.0328754877,-0.5963311775,0.|H,-1.0328756926 ,-0.5963308225,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153235 |RMSD=8.858e-010|RMSF=8.047e-005|ZeroPoint=0.0264219|Thermal=0.0293056 |Dipole=0.,0.,0.|DipoleDeriv=0.5334997,0.,0.,0.,0.5334801,0.,0.,0.,0.4 744205,-0.0877971,0.,0.,0.,-0.2678475,0.,0.,0.,-0.1581457,-0.2228431,0 .0779648,0.,0.0779625,-0.132813,0.,0.,0.,-0.1581415,-0.2228431,-0.0779 648,0.,-0.0779625,-0.132813,0.,0.,0.,-0.1581415|Polar=15.8779338,0.,15 .8773682,0.,0.,8.1864936|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41856707,0 .,0.41856939,0.,0.,0.12154104,-0.04038709,-0.00000003,0.,0.03348289,-0 .00000003,-0.23865910,0.,0.00000004,0.25029301,0.,0.,-0.04051252,0.,0. ,0.01354956,-0.18909051,0.08585427,0.,0.00345214,-0.00124229,0.,0.1960 9045,0.08585402,-0.08995515,0.,0.01729690,-0.00581700,0.,-0.09388155,0 .08768545,0.,0.,-0.04051339,0.,0.,0.01348148,0.,0.,0.01354956,-0.18909 057,-0.08585424,0.,0.00345214,0.00124229,0.,-0.01045156,-0.00926959,0. ,0.19609051,-0.08585399,-0.08995509,0.,-0.01729690,-0.00581699,0.,0.00 926960,0.00808671,0.,0.09388152,0.08768539,0.,0.,-0.04051339,0.,0.,0.0 1348148,0.,0.,0.01348148,0.,0.,0.01354956||0.,0.,0.,0.,0.00016093,0.,0 .00013937,-0.00008047,0.,-0.00013937,-0.00008047,0.|||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 15:10:36 2019.