Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2240. 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 07-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bg1417\Desktop\3rdyearlab\bene_bh3_freq_3_sym.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity -------------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=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; ---- freq ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19268 0. H -1.03289 -0.59634 0. H 1.03289 -0.59634 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 1.192677 0.000000 3 1 0 -1.032888 -0.596338 0.000000 4 1 0 1.032888 -0.596338 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192677 0.000000 3 H 1.192677 2.065777 0.000000 4 H 1.192677 2.065777 2.065777 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 1.192677 0.000000 3 1 0 -1.032888 -0.596338 0.000000 4 1 0 1.032888 -0.596338 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0147892 235.0147892 117.5073946 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 7.4238212284 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=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) = -26.6153234671 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= 8.59D+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= 9.76D-05 4.86D-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= 2.72D-10 8.03D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.75D-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 -- -6.77151 -0.51248 -0.35076 -0.35076 Alpha virt. eigenvalues -- -0.06607 0.16824 0.17921 0.17921 0.38119 Alpha virt. eigenvalues -- 0.38119 0.44411 0.47393 0.90313 0.90313 Alpha virt. eigenvalues -- 0.91277 1.17086 1.17086 1.57574 1.62025 Alpha virt. eigenvalues -- 1.62025 2.00619 2.21174 2.39199 2.39199 Alpha virt. eigenvalues -- 2.55153 2.55153 3.00106 3.24408 3.24408 Alpha virt. eigenvalues -- 3.46297 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 0.33252 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 0.27992 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 -0.25305 -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 0.25305 -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 0.31870 -0.98436 0.00000 4 2PY 0.00000 -0.31870 0.00000 0.00000 -0.98436 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56917 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84611 1.34136 0.00000 8 3PY 0.00000 -1.84611 0.00000 0.00000 1.34136 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00872 -0.02906 0.00000 0.00000 0.03340 11 4YY 0.00872 0.02906 0.00000 0.00000 -0.03340 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03356 0.03857 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 -0.07820 0.11078 0.00000 0.00000 -0.22061 17 2S -1.26293 1.91764 0.00000 0.00000 -0.10139 18 3PX 0.00000 0.00000 0.02362 0.00419 0.00000 19 3PY -0.00566 0.00365 0.00000 0.00000 0.03950 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07820 -0.05539 0.09594 0.19106 0.11031 22 2S -1.26293 -0.95882 1.66073 0.08781 0.05070 23 3PX 0.00490 0.01181 0.00317 0.03067 0.01529 24 3PY 0.00283 -0.01680 -0.01181 0.01529 0.01302 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07820 -0.05539 -0.09594 -0.19106 0.11031 27 2S -1.26293 -0.95882 -1.66073 -0.08781 0.05070 28 3PX -0.00490 -0.01181 0.00317 0.03067 -0.01529 29 3PY 0.00283 -0.01680 0.01181 -0.01529 0.01302 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 -- 0.44411 0.47393 0.90313 0.90313 0.91277 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05071 2 2S 0.00000 -1.49880 0.00000 0.00000 -1.40809 3 2PX 0.00000 0.00000 -0.59251 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59251 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74670 0.00000 0.00000 3.38074 7 3PX 0.00000 0.00000 1.45950 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45950 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14032 0.00000 0.37067 0.15888 11 4YY 0.00000 -0.14032 0.00000 -0.37067 0.15888 12 4ZZ 0.00000 0.04427 0.00000 0.00000 -0.26069 13 4XY 0.00000 0.00000 -0.42801 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 -0.28185 0.00000 -0.84384 0.61228 17 2S 0.00000 -0.36550 0.00000 1.87660 -1.40583 18 3PX 0.00000 0.00000 -0.04946 0.00000 0.00000 19 3PY 0.00000 -0.00431 0.00000 -0.07684 0.05317 20 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28185 -0.73079 0.42192 0.61228 22 2S 0.00000 -0.36550 1.62518 -0.93830 -1.40583 23 3PX 0.00000 0.00373 0.04527 -0.05469 -0.04604 24 3PY 0.00000 0.00215 0.05469 0.01788 -0.02658 25 3PZ 0.01326 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28185 0.73079 0.42192 0.61228 27 2S 0.00000 -0.36550 -1.62518 -0.93830 -1.40583 28 3PX 0.00000 -0.00373 0.04527 0.05469 0.04604 29 3PY 0.00000 0.00215 -0.05469 0.01788 -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 1.57574 1.62025 1.62025 1 1 B 1S 0.00000 0.00000 0.06772 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01190 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18627 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18627 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57345 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40469 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40469 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42593 0.00000 0.69921 11 4YY 0.00000 0.00000 -0.42593 0.00000 -0.69921 12 4ZZ 0.00000 0.00000 1.08887 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80738 0.00000 14 4XZ 0.00000 0.86912 0.00000 0.00000 0.00000 15 4YZ 0.86912 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41337 0.00000 0.74511 17 2S 0.00000 0.00000 0.00190 0.00000 -0.11357 18 3PX 0.00000 0.00000 0.00000 0.28419 0.00000 19 3PY 0.00000 0.00000 0.07639 0.00000 0.15175 20 3PZ 0.22783 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41337 -0.64528 -0.37255 22 2S 0.00000 0.00000 0.00190 0.09835 0.05678 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 -0.11391 -0.19730 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41337 0.64528 -0.37255 27 2S 0.00000 0.00000 0.00190 -0.09835 0.05678 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 -0.11391 0.19730 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 2.39199 2.39199 2.55153 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 -0.29753 5 2PZ 0.00000 -0.17230 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 -0.20032 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34437 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34437 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 0.61545 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61545 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 -0.34224 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 -0.29621 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 -0.41963 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 -0.29621 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 -0.41963 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55153 3.00106 3.24408 3.24408 3.46297 1 1 B 1S 0.00000 -0.13630 0.00000 0.00000 -0.45563 2 2S 0.00000 1.19419 0.00000 0.00000 4.04058 3 2PX -0.29753 0.00000 -0.97485 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97485 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84725 0.00000 0.00000 0.72550 7 3PX -0.47807 0.00000 -0.18172 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18172 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13706 0.00000 -0.94103 -2.35327 11 4YY 0.00000 0.13706 0.00000 0.94103 -2.35327 12 4ZZ 0.00000 -0.79683 0.00000 0.00000 -1.89124 13 4XY -0.39765 0.00000 1.08661 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 -0.24693 0.00000 -0.66259 0.31062 17 2S 0.00000 -0.45678 0.00000 -0.39151 -0.16828 18 3PX 0.80713 0.00000 -0.30341 0.00000 0.00000 19 3PY 0.00000 0.73989 0.00000 1.07785 -0.30232 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12517 -0.24693 -0.57382 0.33130 0.31062 22 2S -0.51306 -0.45678 -0.33906 0.19576 -0.16828 23 3PX -0.05490 -0.64077 -0.88424 0.33534 0.26182 24 3PY -0.49769 -0.36995 -0.33534 0.49702 0.15116 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12517 -0.24693 0.57382 0.33130 0.31062 27 2S 0.51306 -0.45678 0.33906 0.19576 -0.16828 28 3PX -0.05490 0.64077 -0.88424 -0.33534 -0.26182 29 3PY 0.49769 -0.36995 0.33534 0.49702 0.15116 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05022 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 0.10444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10444 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 0.15729 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 0.06345 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 0.06345 -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 0.06345 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 -0.05959 -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 -0.05959 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 -0.05959 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 2.05022 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 0.15625 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 0.06944 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 0.06944 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 0.15729 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 0.59336 3 2PX 0.67436 4 2PY 0.67436 5 2PZ 0.00000 6 3S 0.51282 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 3.673137 0.410753 0.410753 0.410753 2 H 0.410753 0.671601 -0.025410 -0.025410 3 H 0.410753 -0.025410 0.671601 -0.025410 4 H 0.410753 -0.025410 -0.025410 0.671601 Mulliken charges: 1 1 B 0.094603 2 H -0.031534 3 H -0.031534 4 H -0.031534 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513795 2 H -0.171257 3 H -0.171263 4 H -0.171263 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8374 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= -6.9787 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= -22.5454 YYYY= -22.5454 ZZZZ= -6.6246 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5151 XXZZ= -5.0930 YYZZ= -5.0930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423821228374D+00 E-N=-7.541952622665D+01 KE= 2.631686109093D+01 Symmetry A1 KE= 2.486069957428D+01 Symmetry A2 KE= 5.907600453074D-34 Symmetry B1 KE= 1.456161516643D+00 Symmetry B2 KE= 3.772016438211D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771512 10.797587 2 (A1')--O -0.512482 0.904682 3 (E')--O -0.350758 0.728081 4 (E')--O -0.350758 0.728081 5 (A2")--V -0.066067 0.640382 6 (A1')--V 0.168236 0.935272 7 (E')--V 0.179205 0.644790 8 (E')--V 0.179205 0.644790 9 (E')--V 0.381193 1.276404 10 (E')--V 0.381193 1.276404 11 (A2")--V 0.444109 1.575605 12 (A1')--V 0.473933 1.100279 13 (E')--V 0.903132 2.068267 14 (E')--V 0.903132 2.068267 15 (A1')--V 0.912769 2.205790 16 (E")--V 1.170856 1.998371 17 (E")--V 1.170856 1.998371 18 (A1')--V 1.575745 2.550918 19 (E')--V 1.620251 2.662140 20 (E')--V 1.620251 2.662140 21 (A2')--V 2.006187 2.767738 22 (A2")--V 2.211737 2.992093 23 (E")--V 2.391990 3.186355 24 (E")--V 2.391990 3.186355 25 (E')--V 2.551535 3.393367 26 (E')--V 2.551535 3.393367 27 (A1')--V 3.001060 4.298871 28 (E')--V 3.244081 4.544632 29 (E')--V 3.244081 4.544632 30 (A1')--V 3.462974 7.476732 Total kinetic energy from orbitals= 2.631686109093D+01 Exact polarizability: 15.878 0.000 15.878 0.000 0.000 8.186 Approx polarizability: 18.742 0.000 18.742 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: freq 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) 0.98314 -0.10423 3 B 1 S Ryd( 3S) 0.00000 0.54795 4 B 1 S Ryd( 4S) 0.00000 3.40532 5 B 1 px Val( 2p) 0.85866 0.10675 6 B 1 px Ryd( 3p) 0.00000 0.37505 7 B 1 py Val( 2p) 0.85866 0.10675 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 2.01251 12 B 1 dxz Ryd( 3d) 0.00000 1.39238 13 B 1 dyz Ryd( 3d) 0.00000 1.39238 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01251 15 B 1 dz2 Ryd( 3d) 0.00060 1.67336 16 H 2 S Val( 1S) 1.09849 -0.03993 17 H 2 S Ryd( 2S) 0.00012 0.73985 18 H 2 px Ryd( 2p) 0.00001 2.25958 19 H 2 py Ryd( 2p) 0.00045 2.89126 20 H 2 pz Ryd( 2p) 0.00000 2.18352 21 H 3 S Val( 1S) 1.09849 -0.03993 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00034 2.73334 24 H 3 py Ryd( 2p) 0.00012 2.41750 25 H 3 pz Ryd( 2p) 0.00000 2.18352 26 H 4 S Val( 1S) 1.09849 -0.03993 27 H 4 S Ryd( 2S) 0.00012 0.73985 28 H 4 px Ryd( 2p) 0.00034 2.73334 29 H 4 py Ryd( 2p) 0.00012 2.41750 30 H 4 pz Ryd( 2p) 0.00000 2.18352 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 0.29724 1.99964 2.70046 0.00266 4.70276 H 2 -0.09908 0.00000 1.09849 0.00059 1.09908 H 3 -0.09908 0.00000 1.09849 0.00059 1.09908 H 4 -0.09908 0.00000 1.09849 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 0.00517 ( 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 -6.68911 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54795 6. RY*( 1) B 1 0.00000 3.40532 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 2.00218 12. RY*( 7) B 1 0.00000 1.39238 13. RY*( 8) B 1 0.00000 1.39238 14. RY*( 9) B 1 0.00000 2.00218 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 2.25958 18. RY*( 3) H 2 0.00000 2.86931 19. RY*( 4) H 2 0.00000 2.18352 20. RY*( 1) H 3 0.00013 0.75938 21. RY*( 2) H 3 0.00000 2.71740 22. RY*( 3) H 3 0.00001 2.41148 23. RY*( 4) H 3 0.00000 2.18352 24. RY*( 1) H 4 0.00013 0.75938 25. RY*( 2) H 4 0.00000 2.71740 26. RY*( 3) H 4 0.00001 2.41148 27. RY*( 4) H 4 0.00000 2.18352 28. BD*( 1) B 1 - H 2 0.00172 0.43796 29. BD*( 1) B 1 - H 3 0.00172 0.43796 30. BD*( 1) B 1 - H 4 0.00172 0.43796 ------------------------------- Total Lewis 7.99442 ( 99.9302%) Valence non-Lewis 0.00517 ( 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 --- -0.2407 -0.1105 -0.0054 44.9603 46.0936 46.0942 Low frequencies --- 1163.6314 1213.6102 1213.6129 Diagonal vibrational polarizability: 0.7195839 0.7194836 1.8380854 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 -- 1163.6314 1213.6102 1213.6129 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9997 0.9608 0.9608 IR Inten -- 92.4833 14.0847 14.0884 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 -- 2580.0591 2713.0150 2713.0162 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9527 4.8889 4.8889 IR Inten -- 0.0000 126.4074 126.3978 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 -- 7.67927 7.67927 15.35853 X -0.56063 0.82807 0.00000 Y 0.82807 0.56063 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27892 11.27892 5.63946 Rotational constants (GHZ): 235.01479 235.01479 117.50739 Zero-point vibrational energy 69365.1 (Joules/Mol) 16.57866 (Kcal/Mol) Vibrational temperatures: 1674.20 1746.11 1746.12 3712.12 3903.42 (Kelvin) 3903.42 Zero-point correction= 0.026420 (Hartree/Particle) Thermal correction to Energy= 0.029304 Thermal correction to Enthalpy= 0.030248 Thermal correction to Gibbs Free Energy= 0.008868 Sum of electronic and zero-point Energies= -26.588904 Sum of electronic and thermal Energies= -26.586020 Sum of electronic and thermal Enthalpies= -26.585076 Sum of electronic and thermal Free Energies= -26.606456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.388 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 16.611 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.834077D-04 -4.078794 -9.391770 Total V=0 0.118423D+09 8.073437 18.589776 Vib (Bot) 0.710961D-12 -12.148154 -27.972159 Vib (V=0) 0.100943D+01 0.004077 0.009387 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567793D+02 1.754190 4.039171 ***** 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 -0.000165128 0.000000000 3 1 0.000143005 0.000082564 0.000000000 4 1 -0.000143005 0.000082564 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165128 RMS 0.000082564 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 0.41848 Y1 0.00000 0.41848 Z1 0.00000 0.00000 0.12154 X2 -0.04039 0.00000 0.00000 0.03349 Y2 0.00000 -0.23860 0.00000 0.00000 0.25023 Z2 0.00000 0.00000 -0.04052 0.00000 0.00000 X3 -0.18904 -0.08582 0.00000 0.00345 0.00125 Y3 -0.08582 -0.08994 0.00000 -0.01730 -0.00581 Z3 0.00000 0.00000 -0.04051 0.00000 0.00000 X4 -0.18904 0.08582 0.00000 0.00345 -0.00125 Y4 0.08582 -0.08994 0.00000 0.01730 -0.00581 Z4 0.00000 0.00000 -0.04051 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01356 X3 0.00000 0.19604 Y3 0.00000 0.09385 0.08767 Z3 0.01348 0.00000 0.00000 0.01356 X4 0.00000 -0.01045 0.00927 0.00000 0.19604 Y4 0.00000 -0.00927 0.00809 0.00000 -0.09385 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08767 Z4 0.00000 0.01356 ITU= 0 Eigenvalues --- 0.07549 0.07549 0.13885 0.25388 0.56166 Eigenvalues --- 0.56166 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 9.61D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 3. 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 2.25383 -0.00017 0.00000 -0.00065 -0.00065 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95188 0.00014 0.00000 0.00056 0.00056 -1.95131 Y3 -1.12692 0.00008 0.00000 0.00033 0.00033 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95188 -0.00014 0.00000 -0.00056 -0.00056 1.95131 Y4 -1.12692 0.00008 0.00000 0.00033 0.00033 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-1.611005D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-008|Freq|RB3LYP|6-31G(d,p)|B1H3|BG1417| 07-May-2019|0||# freq rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom =connectivity||freq||0,1|B,0.,0.,0.|H,0.0000000033,1.19267688,0.|H,-1. 0328884782,-0.5963384371,0.|H,1.0328884749,-0.5963384429,0.||Version=E M64W-G09RevD.01|State=1-A1'|HF=-26.6153235|RMSD=1.304e-009|RMSF=8.256e -005|ZeroPoint=0.0264198|Thermal=0.0293036|Dipole=0.,0.,0.|DipoleDeriv =0.5335271,0.,0.,0.,0.5334751,0.,0.,0.,0.474383,-0.0878026,0.,0.,0.,-0 .2678517,0.,0.,0.,-0.1581168,-0.2228508,-0.0779549,0.,-0.0779471,-0.13 28133,0.,0.,0.,-0.1581249,-0.2228508,0.0779549,0.,0.0779471,-0.1328133 ,0.,0.,0.,-0.1581249|Polar=15.8778321,0.,15.877925,0.,0.,8.1862622|PG= D03H [O(B1),3C2(H1)]|NImag=0||0.41847872,0.,0.41847859,0.,0.,0.1215411 3,-0.04039398,0.,0.,0.03348791,0.,-0.23859503,0.,0.,0.25022612,0.,0.,- 0.04051628,0.,0.,0.01355945,-0.18904357,-0.08582392,0.,0.00345237,0.00 124516,0.,0.19604157,-0.08582358,-0.08994301,0.,-0.01729651,-0.0058148 8,0.,0.09385040,0.08767246,0.,0.,-0.04051435,0.,0.,0.01347842,0.,0.,0. 01355945,-0.18904357,0.08582392,0.,0.00345237,-0.00124516,0.,-0.010448 51,0.00927084,0.,0.19604157,0.08582358,-0.08994301,0.,0.01729651,-0.00 581488,0.,-0.00927084,0.00808600,0.,-0.09385040,0.08767246,0.,0.,-0.04 051435,0.,0.,0.01347842,0.,0.,0.01347842,0.,0.,0.01355945||0.,0.,0.,0. ,0.00016513,0.,-0.00014301,-0.00008256,0.,0.00014301,-0.00008256,0.||| @ FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON 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 Tue May 07 17:01:30 2019.