Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1300. 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 03-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2216\Year 2\2ndyearlab\BORAZINE_EGM_REDO_SYM_FREQ.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- borazine frequency and mos -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.25641 0.72539 0. H 2.29148 1.32298 0. B -1.25641 0.72539 0. H -2.29148 1.32298 0. B 0. -1.45078 0. H 0. -2.64597 0. N 0. 1.40955 0. H 0. 2.41928 0. N -1.2207 -0.70477 0. H -2.09516 -1.20964 0. N 1.2207 -0.70477 0. H 2.09516 -1.20964 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 1.256410 0.725388 0.000000 2 1 0 2.291475 1.322983 0.000000 3 5 0 -1.256410 0.725388 0.000000 4 1 0 -2.291475 1.322983 0.000000 5 5 0 0.000000 -1.450777 0.000000 6 1 0 0.000000 -2.645967 0.000000 7 7 0 0.000000 1.409548 0.000000 8 1 0 0.000000 2.419277 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095155 -1.209638 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095155 -1.209638 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195190 0.000000 3 B 2.512820 3.597862 0.000000 4 H 3.597862 4.582950 1.195190 0.000000 5 B 2.512819 3.597861 2.512819 3.597861 0.000000 6 H 3.597861 4.582949 3.597861 4.582949 1.195190 7 N 1.430609 2.293109 1.430609 2.293109 2.860325 8 H 2.108987 2.540220 2.108987 2.540220 3.870054 9 N 2.860325 4.055515 1.430608 2.293109 1.430608 10 H 3.870053 5.065244 2.108985 2.540219 2.108986 11 N 1.430608 2.293109 2.860325 4.055515 1.430608 12 H 2.108985 2.540219 3.870053 5.065244 2.108986 6 7 8 9 10 6 H 0.000000 7 N 4.055515 0.000000 8 H 5.065244 1.009729 0.000000 9 N 2.293109 2.441409 3.354074 0.000000 10 H 2.540220 3.354074 4.190310 1.009729 0.000000 11 N 2.293109 2.441409 3.354074 2.441408 3.354073 12 H 2.540220 3.354074 4.190310 3.354073 4.190310 11 12 11 N 0.000000 12 H 1.009729 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 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 1.256410 0.725389 0.000000 2 1 0 2.291475 1.322984 0.000000 3 5 0 -1.256410 0.725389 0.000000 4 1 0 -2.291475 1.322984 0.000000 5 5 0 0.000000 -1.450777 0.000000 6 1 0 0.000000 -2.645967 0.000000 7 7 0 0.000000 1.409548 0.000000 8 1 0 0.000000 2.419277 0.000000 9 7 0 -1.220704 -0.704774 0.000000 10 1 0 -2.095155 -1.209639 0.000000 11 7 0 1.220704 -0.704774 0.000000 12 1 0 2.095155 -1.209639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2686308 5.2686308 2.6343154 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7459495904 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 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= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (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=33473238. 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) = -242.684582338 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.48D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.26D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 5.87D-16 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31548 -14.31548 -14.31548 -6.74682 -6.74681 Alpha occ. eigenvalues -- -6.74681 -0.88855 -0.83516 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43406 -0.43406 -0.43201 Alpha occ. eigenvalues -- -0.38642 -0.36133 -0.31989 -0.31989 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08949 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12498 0.16901 0.19642 0.19642 0.24255 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28702 0.34557 0.34557 Alpha virt. eigenvalues -- 0.42110 0.45506 0.45506 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63684 0.67015 Alpha virt. eigenvalues -- 0.76390 0.76390 0.79016 0.79016 0.83798 Alpha virt. eigenvalues -- 0.83798 0.87421 0.88032 0.88496 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02088 1.07208 1.07208 1.09347 Alpha virt. eigenvalues -- 1.11095 1.12891 1.20967 1.20967 1.24713 Alpha virt. eigenvalues -- 1.24713 1.30847 1.30847 1.31032 1.42167 Alpha virt. eigenvalues -- 1.42167 1.49846 1.66271 1.74476 1.74476 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84804 1.84804 1.91405 Alpha virt. eigenvalues -- 1.93273 1.93273 1.98906 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29926 2.32499 2.33069 2.33069 2.34714 Alpha virt. eigenvalues -- 2.34714 2.35662 2.37696 2.37696 2.44108 Alpha virt. eigenvalues -- 2.47256 2.49601 2.49601 2.59832 2.59832 Alpha virt. eigenvalues -- 2.71120 2.71120 2.73523 2.90031 2.90031 Alpha virt. eigenvalues -- 2.90120 3.11335 3.14792 3.14792 3.15214 Alpha virt. eigenvalues -- 3.44197 3.44197 3.56584 3.62920 3.62920 Alpha virt. eigenvalues -- 4.02041 4.16630 4.16630 4.31290 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31548 -14.31548 -14.31548 -6.74682 -6.74681 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 2 2S -0.00010 0.00006 0.00022 0.03277 0.03997 3 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 4 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00041 -0.00024 -0.00054 -0.00459 -0.00844 7 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 8 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 11 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 12 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 13 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 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 -0.00001 0.00000 0.00001 -0.00061 -0.00052 17 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 18 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 19 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 22 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 23 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 24 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S -0.00041 -0.00024 -0.00054 -0.00459 0.00844 27 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 28 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 31 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 32 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 33 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 37 2S 0.00000 0.00000 0.00006 0.00410 0.00031 38 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 39 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 42 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 43 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 44 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 0.00048 -0.00054 -0.00459 0.00000 47 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 48 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 51 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 52 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 53 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 57 2S 0.00000 0.00000 0.00006 0.00410 0.00000 58 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 59 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 62 2S 0.00000 0.02840 0.02017 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 67 3PX 0.00003 0.00000 0.00000 0.00000 -0.00317 68 3PY 0.00000 -0.00011 0.00010 0.00493 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 71 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 72 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 73 4XY -0.00003 0.00000 0.00000 0.00000 -0.00035 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 77 2S 0.00000 -0.00031 -0.00033 0.00025 0.00000 78 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 79 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 82 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 83 2PX -0.00028 0.00016 -0.00021 0.00033 -0.00003 84 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00318 -0.00184 0.00246 -0.00857 -0.00102 87 3PX 0.00009 -0.00004 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0.00000 0.00000 -0.00092 0.00000 106 3S -0.00109 -0.00395 0.00000 0.00000 0.00031 107 3PX -0.00395 -0.00413 0.00000 0.00000 0.00055 108 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 111 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 117 2S 0.00057 0.00127 0.00006 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 97 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21646 97 2S 0.07938 0.07782 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.50630 104 2PY 0.00000 0.00000 0.00000 0.53801 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30353 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11307 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11647 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.07211 0.02404 0.00000 117 2S -0.00033 0.00214 0.02807 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00017 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41243 107 3PX 0.00000 0.09579 108 3PY 0.00000 0.00000 0.09665 109 3PZ 0.00000 0.00000 0.00000 0.32852 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04687 0.05340 0.01780 0.00000 0.00190 117 2S 0.00345 0.03410 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21646 117 2S 0.07938 0.07782 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54676 3 2PX 0.63442 4 2PY 0.61134 5 2PZ 0.25165 6 3S 0.24550 7 3PX 0.09919 8 3PY 0.05926 9 3PZ 0.16724 10 4XX 0.02597 11 4YY 0.02927 12 4ZZ -0.02133 13 4XY 0.02978 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52868 17 2S 0.55202 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54676 23 2PX 0.63442 24 2PY 0.61134 25 2PZ 0.25165 26 3S 0.24550 27 3PX 0.09919 28 3PY 0.05926 29 3PZ 0.16724 30 4XX 0.02597 31 4YY 0.02927 32 4ZZ -0.02133 33 4XY 0.02978 34 4XZ 0.00820 35 4YZ 0.01361 36 4 H 1S 0.52868 37 2S 0.55202 38 3PX 0.00395 39 3PY 0.00160 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54676 43 2PX 0.59981 44 2PY 0.64595 45 2PZ 0.25165 46 3S 0.24550 47 3PX 0.03930 48 3PY 0.11915 49 3PZ 0.16724 50 4XX 0.02929 51 4YY 0.02267 52 4ZZ -0.02133 53 4XY 0.03307 54 4XZ 0.01632 55 4YZ 0.00549 56 6 H 1S 0.52868 57 2S 0.55202 58 3PX 0.00042 59 3PY 0.00513 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77180 63 2PX 0.88748 64 2PY 0.80677 65 2PZ 0.86382 66 3S 0.79858 67 3PX 0.33530 68 3PY 0.35001 69 3PZ 0.68627 70 4XX -0.00296 71 4YY -0.00371 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52086 77 2S 0.20145 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77180 83 2PX 0.82695 84 2PY 0.86730 85 2PZ 0.86382 86 3S 0.79858 87 3PX 0.34633 88 3PY 0.33897 89 3PZ 0.68627 90 4XX -0.00543 91 4YY -0.00505 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52086 97 2S 0.20145 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77180 103 2PX 0.82695 104 2PY 0.86730 105 2PZ 0.86382 106 3S 0.79858 107 3PX 0.34633 108 3PY 0.33897 109 3PZ 0.68627 110 4XX -0.00543 111 4YY -0.00505 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52086 117 2S 0.20145 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477706 0.383118 -0.009031 0.002908 -0.009031 0.002908 2 H 0.383118 0.779640 0.002908 -0.000098 0.002908 -0.000098 3 B -0.009031 0.002908 3.477706 0.383118 -0.009031 0.002908 4 H 0.002908 -0.000098 0.383118 0.779640 0.002908 -0.000098 5 B -0.009031 0.002908 -0.009031 0.002908 3.477706 0.383118 6 H 0.002908 -0.000098 0.002908 -0.000098 0.383118 0.779640 7 N 0.460178 -0.037334 0.460178 -0.037334 -0.017050 -0.000061 8 H -0.030039 -0.003443 -0.030039 -0.003443 0.000833 0.000008 9 N -0.017050 -0.000061 0.460178 -0.037334 0.460178 -0.037334 10 H 0.000833 0.000008 -0.030039 -0.003443 -0.030039 -0.003443 11 N 0.460178 -0.037334 -0.017050 -0.000061 0.460178 -0.037334 12 H -0.030039 -0.003443 0.000833 0.000008 -0.030039 -0.003443 7 8 9 10 11 12 1 B 0.460178 -0.030039 -0.017050 0.000833 0.460178 -0.030039 2 H -0.037334 -0.003443 -0.000061 0.000008 -0.037334 -0.003443 3 B 0.460178 -0.030039 0.460178 -0.030039 -0.017050 0.000833 4 H -0.037334 -0.003443 -0.037334 -0.003443 -0.000061 0.000008 5 B -0.017050 0.000833 0.460178 -0.030039 0.460178 -0.030039 6 H -0.000061 0.000008 -0.037334 -0.003443 -0.037334 -0.003443 7 N 6.334947 0.356210 -0.026600 0.002240 -0.026600 0.002240 8 H 0.356210 0.455230 0.002240 -0.000107 0.002240 -0.000107 9 N -0.026600 0.002240 6.334947 0.356210 -0.026600 0.002240 10 H 0.002240 -0.000107 0.356210 0.455230 0.002240 -0.000107 11 N -0.026600 0.002240 -0.026600 0.002240 6.334947 0.356210 12 H 0.002240 -0.000107 0.002240 -0.000107 0.356210 0.455230 Mulliken charges: 1 1 B 0.307363 2 H -0.086769 3 B 0.307363 4 H -0.086769 5 B 0.307363 6 H -0.086769 7 N -0.471014 8 H 0.250420 9 N -0.471014 10 H 0.250420 11 N -0.471014 12 H 0.250420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220594 3 B 0.220594 5 B 0.220594 7 N -0.220594 9 N -0.220594 11 N -0.220594 APT charges: 1 1 B 0.838097 2 H -0.206473 3 B 0.838097 4 H -0.206473 5 B 0.838090 6 H -0.206467 7 N -0.820654 8 H 0.188980 9 N -0.820608 10 H 0.188972 11 N -0.820608 12 H 0.188972 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631624 3 B 0.631624 5 B 0.631624 7 N -0.631673 9 N -0.631636 11 N -0.631636 Electronic spatial extent (au): = 476.2597 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= -33.2466 YY= -33.2466 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1916 YY= 1.1916 ZZ= -2.3832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4018 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4018 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8852 YYYY= -303.8852 ZZZZ= -36.6046 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2951 XXZZ= -61.7571 YYZZ= -61.7571 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977459495904D+02 E-N=-9.594935422068D+02 KE= 2.403796415056D+02 Symmetry A1 KE= 1.512547721828D+02 Symmetry A2 KE= 2.950943189621D+00 Symmetry B1 KE= 8.093668026465D+01 Symmetry B2 KE= 5.237245868481D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315479 21.954827 2 (E')--O -14.315479 21.954827 3 (A1')--O -14.315476 21.954760 4 (A1')--O -6.746815 10.796655 5 (E')--O -6.746807 10.794927 6 (E')--O -6.746807 10.794927 7 (A1')--O -0.888549 1.825037 8 (E')--O -0.835162 1.979260 9 (E')--O -0.835162 1.979260 10 (A1')--O -0.551370 1.276551 11 (E')--O -0.524545 1.473207 12 (E')--O -0.524545 1.473207 13 (E')--O -0.434060 1.481395 14 (E')--O -0.434060 1.481395 15 (A2')--O -0.432012 1.596636 16 (A1')--O -0.386420 0.902679 17 (A2")--O -0.361331 1.143151 18 (E')--O -0.319894 1.188088 19 (E')--O -0.319894 1.188088 20 (E")--O -0.275938 1.475472 21 (E")--O -0.275938 1.475472 22 (E")--V 0.024228 1.052974 23 (E")--V 0.024228 1.052974 24 (A1')--V 0.089489 1.039897 25 (E')--V 0.118232 1.085596 26 (E')--V 0.118232 1.085596 27 (A2")--V 0.124977 1.392598 28 (A1')--V 0.169013 1.092131 29 (E')--V 0.196415 1.111631 30 (E')--V 0.196415 1.111631 31 (A2')--V 0.242548 0.752639 32 (E')--V 0.271832 1.069722 33 (E')--V 0.271832 1.069722 34 (A1')--V 0.287024 1.027402 35 (E')--V 0.345569 1.608020 36 (E')--V 0.345569 1.608020 37 (A2")--V 0.421097 1.588697 38 (E')--V 0.455065 1.253747 39 (E')--V 0.455065 1.253747 40 (E")--V 0.479110 1.516994 41 (E")--V 0.479110 1.516994 42 (A1')--V 0.500910 1.391901 43 (E')--V 0.553086 2.133464 44 (E')--V 0.553086 2.133464 45 (A1')--V 0.636841 3.007167 46 (A2')--V 0.670148 2.913960 47 (E')--V 0.763899 2.072676 48 (E')--V 0.763899 2.072676 49 (E")--V 0.790164 2.857703 50 (E")--V 0.790164 2.857703 51 (E')--V 0.837977 2.552671 52 (E')--V 0.837977 2.552671 53 (A1')--V 0.874212 1.929167 54 (A2")--V 0.880318 2.876450 55 (A1')--V 0.884958 2.844504 56 (E')--V 0.889065 2.602162 57 (E')--V 0.889065 2.602162 58 (A2')--V 1.020883 2.261716 59 (E')--V 1.072083 2.406804 60 (E')--V 1.072083 2.406804 61 (A1")--V 1.093466 2.039200 62 (A1')--V 1.110953 2.632461 63 (A2")--V 1.128906 2.032376 64 (E")--V 1.209670 2.101194 65 (E")--V 1.209670 2.101194 66 (E')--V 1.247132 2.313215 67 (E')--V 1.247132 2.313215 68 (E")--V 1.308465 2.291387 69 (E")--V 1.308465 2.291387 70 (A1')--V 1.310317 2.176642 71 (E')--V 1.421670 2.745581 72 (E')--V 1.421670 2.745581 73 (A1')--V 1.498459 2.514442 74 (A2')--V 1.662711 3.325292 75 (E')--V 1.744758 3.158908 76 (E')--V 1.744758 3.158908 77 (E')--V 1.802684 3.023844 78 (E')--V 1.802684 3.023844 79 (E")--V 1.848041 2.818121 80 (E")--V 1.848041 2.818121 81 (A2")--V 1.914051 2.886509 82 (E')--V 1.932732 3.310717 83 (E')--V 1.932732 3.310717 84 (A1')--V 1.989061 3.270453 85 (E")--V 2.148720 3.311215 86 (E")--V 2.148720 3.311215 87 (A2')--V 2.299256 3.603602 88 (A2")--V 2.324992 3.123849 89 (E')--V 2.330689 3.547877 90 (E')--V 2.330689 3.547877 91 (E")--V 2.347135 3.140958 92 (E")--V 2.347135 3.140958 93 (A1')--V 2.356615 3.796418 94 (E')--V 2.376959 3.711889 95 (E')--V 2.376959 3.711889 96 (A2')--V 2.441083 3.419908 97 (A1")--V 2.472563 3.627497 98 (E')--V 2.496006 3.783554 99 (E')--V 2.496006 3.783554 100 (E")--V 2.598315 3.553905 101 (E")--V 2.598315 3.553905 102 (E')--V 2.711204 4.140595 103 (E')--V 2.711204 4.140595 104 (A2")--V 2.735233 3.729351 105 (E')--V 2.900308 4.501212 106 (E')--V 2.900308 4.501212 107 (A1')--V 2.901203 4.661583 108 (A2')--V 3.113346 4.564303 109 (E')--V 3.147918 4.608289 110 (E')--V 3.147918 4.608289 111 (A1')--V 3.152139 5.005349 112 (E')--V 3.441971 5.692494 113 (E')--V 3.441971 5.692494 114 (A1')--V 3.565838 6.696445 115 (E')--V 3.629203 7.638527 116 (E')--V 3.629203 7.638527 117 (A1')--V 4.020409 7.867175 118 (E')--V 4.166301 9.795197 119 (E')--V 4.166301 9.795197 120 (A1')--V 4.312904 8.871556 Total kinetic energy from orbitals= 2.403796415056D+02 Exact polarizability: 62.448 0.000 62.446 0.000 0.000 27.638 Approx polarizability: 84.824 0.000 84.824 0.000 0.000 40.288 ******************************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: borazine frequency and mos Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65185 2 B 1 S Val( 2S) 0.62936 0.06998 3 B 1 S Ryd( 3S) 0.00092 0.77043 4 B 1 S Ryd( 4S) 0.00018 3.14015 5 B 1 px Val( 2p) 0.68984 0.19752 6 B 1 px Ryd( 3p) 0.00366 0.57874 7 B 1 py Val( 2p) 0.54929 0.19361 8 B 1 py Ryd( 3p) 0.00446 0.49240 9 B 1 pz Val( 2p) 0.37016 0.01426 10 B 1 pz Ryd( 3p) 0.00048 0.44325 11 B 1 dxy Ryd( 3d) 0.00150 2.20020 12 B 1 dxz Ryd( 3d) 0.00072 1.52583 13 B 1 dyz Ryd( 3d) 0.00102 1.56181 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08647 15 B 1 dz2 Ryd( 3d) 0.00050 1.90429 16 H 2 S Val( 1S) 1.07585 0.00990 17 H 2 S Ryd( 2S) 0.00025 0.73753 18 H 2 px Ryd( 2p) 0.00032 2.82204 19 H 2 py Ryd( 2p) 0.00011 2.54027 20 H 2 pz Ryd( 2p) 0.00001 2.22589 21 B 3 S Cor( 1S) 1.99917 -6.65185 22 B 3 S Val( 2S) 0.62936 0.06998 23 B 3 S Ryd( 3S) 0.00092 0.77043 24 B 3 S Ryd( 4S) 0.00018 3.14015 25 B 3 px Val( 2p) 0.68984 0.19752 26 B 3 px Ryd( 3p) 0.00366 0.57874 27 B 3 py Val( 2p) 0.54929 0.19361 28 B 3 py Ryd( 3p) 0.00446 0.49240 29 B 3 pz Val( 2p) 0.37016 0.01426 30 B 3 pz Ryd( 3p) 0.00048 0.44325 31 B 3 dxy Ryd( 3d) 0.00150 2.20020 32 B 3 dxz Ryd( 3d) 0.00072 1.52583 33 B 3 dyz Ryd( 3d) 0.00102 1.56181 34 B 3 dx2y2 Ryd( 3d) 0.00177 2.08647 35 B 3 dz2 Ryd( 3d) 0.00050 1.90429 36 H 4 S Val( 1S) 1.07585 0.00990 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00032 2.82204 39 H 4 py Ryd( 2p) 0.00011 2.54027 40 H 4 pz Ryd( 2p) 0.00001 2.22589 41 B 5 S Cor( 1S) 1.99917 -6.65185 42 B 5 S Val( 2S) 0.62936 0.06998 43 B 5 S Ryd( 3S) 0.00092 0.77043 44 B 5 S Ryd( 4S) 0.00018 3.14015 45 B 5 px Val( 2p) 0.47901 0.19165 46 B 5 px Ryd( 3p) 0.00486 0.44923 47 B 5 py Val( 2p) 0.76012 0.19947 48 B 5 py Ryd( 3p) 0.00325 0.62192 49 B 5 pz Val( 2p) 0.37016 0.01426 50 B 5 pz Ryd( 3p) 0.00048 0.44325 51 B 5 dxy Ryd( 3d) 0.00190 2.02961 52 B 5 dxz Ryd( 3d) 0.00118 1.57979 53 B 5 dyz Ryd( 3d) 0.00057 1.50784 54 B 5 dx2y2 Ryd( 3d) 0.00137 2.25707 55 B 5 dz2 Ryd( 3d) 0.00050 1.90429 56 H 6 S Val( 1S) 1.07585 0.00990 57 H 6 S Ryd( 2S) 0.00025 0.73753 58 H 6 px Ryd( 2p) 0.00001 2.39939 59 H 6 py Ryd( 2p) 0.00042 2.96292 60 H 6 pz Ryd( 2p) 0.00001 2.22589 61 N 7 S Cor( 1S) 1.99943 -14.13063 62 N 7 S Val( 2S) 1.38321 -0.58960 63 N 7 S Ryd( 3S) 0.00034 1.59089 64 N 7 S Ryd( 4S) 0.00002 3.78945 65 N 7 px Val( 2p) 1.60175 -0.28168 66 N 7 px Ryd( 3p) 0.00094 1.15445 67 N 7 py Val( 2p) 1.48623 -0.22338 68 N 7 py Ryd( 3p) 0.00238 1.28108 69 N 7 pz Val( 2p) 1.62704 -0.22315 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00014 2.54172 72 N 7 dxz Ryd( 3d) 0.00004 1.98330 73 N 7 dyz Ryd( 3d) 0.00007 1.94402 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73144 75 N 7 dz2 Ryd( 3d) 0.00040 2.36141 76 H 8 S Val( 1S) 0.56569 0.16529 77 H 8 S Ryd( 2S) 0.00101 0.62895 78 H 8 px Ryd( 2p) 0.00035 2.51059 79 H 8 py Ryd( 2p) 0.00053 3.09279 80 H 8 pz Ryd( 2p) 0.00039 2.26810 81 N 9 S Cor( 1S) 1.99943 -14.13063 82 N 9 S Val( 2S) 1.38321 -0.58960 83 N 9 S Ryd( 3S) 0.00034 1.59089 84 N 9 S Ryd( 4S) 0.00002 3.78945 85 N 9 px Val( 2p) 1.51511 -0.23796 86 N 9 px Ryd( 3p) 0.00202 1.24942 87 N 9 py Val( 2p) 1.57287 -0.26711 88 N 9 py Ryd( 3p) 0.00130 1.18611 89 N 9 pz Val( 2p) 1.62704 -0.22315 90 N 9 pz Ryd( 3p) 0.00005 0.82006 91 N 9 dxy Ryd( 3d) 0.00033 2.68401 92 N 9 dxz Ryd( 3d) 0.00006 1.95384 93 N 9 dyz Ryd( 3d) 0.00005 1.97348 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58915 95 N 9 dz2 Ryd( 3d) 0.00040 2.36141 96 H 10 S Val( 1S) 0.56569 0.16529 97 H 10 S Ryd( 2S) 0.00101 0.62895 98 H 10 px Ryd( 2p) 0.00049 2.94724 99 H 10 py Ryd( 2p) 0.00040 2.65614 100 H 10 pz Ryd( 2p) 0.00039 2.26810 101 N 11 S Cor( 1S) 1.99943 -14.13063 102 N 11 S Val( 2S) 1.38321 -0.58960 103 N 11 S Ryd( 3S) 0.00034 1.59089 104 N 11 S Ryd( 4S) 0.00002 3.78945 105 N 11 px Val( 2p) 1.51511 -0.23796 106 N 11 px Ryd( 3p) 0.00202 1.24942 107 N 11 py Val( 2p) 1.57287 -0.26711 108 N 11 py Ryd( 3p) 0.00130 1.18611 109 N 11 pz Val( 2p) 1.62704 -0.22315 110 N 11 pz Ryd( 3p) 0.00005 0.82006 111 N 11 dxy Ryd( 3d) 0.00033 2.68401 112 N 11 dxz Ryd( 3d) 0.00006 1.95384 113 N 11 dyz Ryd( 3d) 0.00005 1.97348 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58915 115 N 11 dz2 Ryd( 3d) 0.00040 2.36141 116 H 12 S Val( 1S) 0.56569 0.16529 117 H 12 S Ryd( 2S) 0.00101 0.62895 118 H 12 px Ryd( 2p) 0.00049 2.94724 119 H 12 py Ryd( 2p) 0.00040 2.65614 120 H 12 pz Ryd( 2p) 0.00039 2.26810 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74696 1.99917 2.23865 0.01521 4.25304 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74696 1.99917 2.23865 0.01521 4.25304 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74696 1.99917 2.23865 0.01521 4.25304 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10244 1.99943 6.09823 0.00478 8.10244 H 8 0.43202 0.00000 0.56569 0.00228 0.56798 N 9 -1.10244 1.99943 6.09823 0.00478 8.10244 H 10 0.43202 0.00000 0.56569 0.00228 0.56798 N 11 -1.10244 1.99943 6.09823 0.00478 8.10244 H 12 0.43202 0.00000 0.56569 0.00228 0.56798 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) 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 40.69817 1.30183 6 12 0 3 3 3 0.03 2(2) 1.90 40.69817 1.30183 6 12 0 3 3 3 0.03 3(1) 1.80 41.27964 0.72036 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28385 ( 97.613% of 30) ================== ============================ Total Lewis 41.27964 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67709 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72036 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 3. (1.98437) BD ( 1) B 1 - N 11 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 4. (1.82090) BD ( 2) B 1 - N 11 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0038 0.0027 0.0000 0.0000 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 7. (1.82090) BD ( 2) B 3 - N 7 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 11. (1.82090) BD ( 2) B 5 - N 9 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 0.0019 0.0000 0.0000 12. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0350 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0116 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0157 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0038 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 -0.5337 -0.2869 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0174 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 34. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0350 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0157 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0038 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.5153 -0.3188 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 45. (0.00001) RY*(10) B 3 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0174 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 48. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0305 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7955 0.0000 0.0184 0.6057 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 58. (0.00000) RY*( 9) B 5 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.75%) 59. (0.00001) RY*(10) B 5 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.55( 6.80%) 0.0000 -0.0249 0.0785 -0.0182 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8802 0.1926 0.0000 0.0000 0.0051 0.0344 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 -0.2083 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 72. (0.00001) RY*( 9) N 7 s( 13.22%)p 0.55( 7.21%)d 6.02( 79.57%) 73. (0.00001) RY*(10) N 7 s( 5.30%)p 0.01( 0.04%)d17.86( 94.66%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.90( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.55( 6.80%) 0.0000 -0.0249 0.0785 -0.0182 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8802 0.1926 -0.0044 -0.0298 -0.0025 -0.0172 0.0000 0.0000 0.3282 0.0000 0.0000 0.1895 -0.2083 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 86. (0.00001) RY*( 9) N 9 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 87. (0.00001) RY*(10) N 9 s( 5.25%)p 0.01( 0.03%)d18.05( 94.72%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.90( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.55( 6.80%) 0.0000 -0.0249 0.0785 -0.0182 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 -0.0002 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8802 0.1926 0.0044 0.0298 -0.0025 -0.0172 0.0000 0.0000 -0.3282 0.0000 0.0000 0.1895 -0.2083 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 101. (0.00001) RY*(10) N 11 s( 5.25%)p 0.01( 0.03%)d18.05( 94.72%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.90( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 108. (0.01540) BD*( 1) B 1 - N 11 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 109. (0.17642) BD*( 2) B 1 - N 11 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0038 0.0027 0.0000 0.0000 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 112. (0.17642) BD*( 2) B 3 - N 7 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 116. (0.17642) BD*( 2) B 5 - N 9 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 0.0019 0.0000 0.0000 117. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.0000 0.0000 -0.8782 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.7606 -0.0113 -0.4391 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.7606 -0.0113 0.4391 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 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 ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 3. BD ( 1) B 1 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 4. BD ( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 7. BD ( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 9 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 5 - N 9 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 11. BD ( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 109. BD*( 2) B 1 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 5 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 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 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 92. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /117. BD*( 1) B 5 - N 11 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /113. BD*( 1) B 3 - N 9 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 3. BD ( 1) B 1 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 3. BD ( 1) B 1 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 3. BD ( 1) B 1 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 3. BD ( 1) B 1 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 3. BD ( 1) B 1 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 4. BD ( 2) B 1 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 4. BD ( 2) B 1 - N 11 / 56. RY*( 7) B 5 1.18 1.08 0.033 4. BD ( 2) B 1 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 4. BD ( 2) B 1 - N 11 /109. BD*( 2) B 1 - N 11 0.72 0.33 0.014 4. BD ( 2) B 1 - N 11 /116. BD*( 2) B 5 - N 9 37.57 0.33 0.100 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /115. BD*( 1) B 5 - N 9 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /108. BD*( 1) B 1 - N 11 0.63 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 7. BD ( 2) B 3 - N 7 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 7 / 28. RY*( 7) B 1 1.18 1.08 0.033 7. BD ( 2) B 3 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 7. BD ( 2) B 3 - N 7 /109. BD*( 2) B 1 - N 11 37.57 0.33 0.100 7. BD ( 2) B 3 - N 7 /112. BD*( 2) B 3 - N 7 0.72 0.33 0.014 8. BD ( 1) B 3 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 8. BD ( 1) B 3 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 8. BD ( 1) B 3 - N 9 /117. BD*( 1) B 5 - N 11 0.63 1.19 0.025 8. BD ( 1) B 3 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 8. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /108. BD*( 1) B 1 - N 11 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 9 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /113. BD*( 1) B 3 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 2) B 5 - N 9 / 38. RY*( 3) B 3 0.95 1.85 0.039 11. BD ( 2) B 5 - N 9 / 42. RY*( 7) B 3 1.18 1.08 0.033 11. BD ( 2) B 5 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 11. BD ( 2) B 5 - N 9 /112. BD*( 2) B 3 - N 7 37.57 0.33 0.100 11. BD ( 2) B 5 - N 9 /116. BD*( 2) B 5 - N 9 0.72 0.33 0.014 12. BD ( 1) B 5 - N 11 / 23. RY*( 2) B 1 1.29 1.11 0.034 12. BD ( 1) B 5 - N 11 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 12. BD ( 1) B 5 - N 11 /108. BD*( 1) B 1 - N 11 5.01 1.19 0.069 12. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 12. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /108. BD*( 1) B 1 - N 11 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /113. BD*( 1) B 3 - N 9 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /117. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 22. RY*( 1) B 1 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /108. BD*( 1) B 1 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /117. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /117. BD*( 1) B 5 - N 11 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /108. BD*( 1) B 1 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /113. BD*( 1) B 3 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 23. RY*( 2) B 1 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /108. BD*( 1) B 1 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 109. BD*( 2) B 1 - N 11 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 11 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 7 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 7 / 42. RY*( 7) B 3 1.60 0.75 0.104 116. BD*( 2) B 5 - N 9 / 52. RY*( 3) B 5 0.52 1.51 0.084 116. BD*( 2) B 5 - N 9 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40384 111(v),117(v),64(v),92(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68875 111(g),120(v),118(g),110(v) 37(v),113(v) 3. BD ( 1) B 1 - N 11 1.98437 -0.68875 117(g),118(v),120(g),114(v) 51(v),115(v) 4. BD ( 2) B 1 - N 11 1.82090 -0.27142 116(v),56(v),52(v),103(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40384 107(v),115(v),64(v),78(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68875 107(g),119(v),118(g),106(v) 23(v),108(v) 7. BD ( 2) B 3 - N 7 1.82090 -0.27142 109(v),28(v),24(v),75(v) 112(g) 8. BD ( 1) B 3 - N 9 1.98437 -0.68875 115(g),118(v),119(g),114(v) 51(v),117(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40384 108(v),113(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68875 113(g),120(v),119(g),110(v) 37(v),111(v) 11. BD ( 2) B 5 - N 9 1.82090 -0.27142 112(v),42(v),38(v),89(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68875 108(g),119(v),120(g),106(v) 23(v),107(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61486 108(v),113(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61486 111(v),117(v),113(g),115(g) 36(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61486 107(v),115(v),108(g),117(g) 22(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65248 111(v),117(v),118(v),120(v) 17. CR ( 1) B 3 1.99917 -6.65248 107(v),115(v),118(v),119(v) 18. CR ( 1) B 5 1.99917 -6.65248 108(v),113(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13096 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13096 37(v),51(v),113(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13096 23(v),51(v),108(g),117(g) 22. RY*( 1) B 1 0.00332 0.91855 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57578 25. RY*( 4) B 1 0.00072 0.92320 26. RY*( 5) B 1 0.00042 2.00892 27. RY*( 6) B 1 0.00021 2.77999 28. RY*( 7) B 1 0.00012 0.81011 29. RY*( 8) B 1 0.00000 2.16659 30. RY*( 9) B 1 0.00000 1.14441 31. RY*( 10) B 1 0.00001 1.89124 32. RY*( 1) H 2 0.00025 0.73519 33. RY*( 2) H 2 0.00001 2.82187 34. RY*( 3) H 2 0.00001 2.54010 35. RY*( 4) H 2 0.00001 2.22589 36. RY*( 1) B 3 0.00332 0.91855 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57578 39. RY*( 4) B 3 0.00072 0.92320 40. RY*( 5) B 3 0.00042 2.00892 41. RY*( 6) B 3 0.00021 2.77999 42. RY*( 7) B 3 0.00012 0.81011 43. RY*( 8) B 3 0.00000 2.16659 44. RY*( 9) B 3 0.00000 1.14441 45. RY*( 10) B 3 0.00001 1.89124 46. RY*( 1) H 4 0.00025 0.73519 47. RY*( 2) H 4 0.00001 2.82187 48. RY*( 3) H 4 0.00001 2.54010 49. RY*( 4) H 4 0.00001 2.22589 50. RY*( 1) B 5 0.00332 0.91855 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57578 53. RY*( 4) B 5 0.00072 0.92320 54. RY*( 5) B 5 0.00042 2.00892 55. RY*( 6) B 5 0.00021 2.77999 56. RY*( 7) B 5 0.00012 0.81011 57. RY*( 8) B 5 0.00000 1.14441 58. RY*( 9) B 5 0.00000 2.16895 59. RY*( 10) B 5 0.00001 1.88888 60. RY*( 1) H 6 0.00025 0.73519 61. RY*( 2) H 6 0.00001 2.39939 62. RY*( 3) H 6 0.00001 2.96257 63. RY*( 4) H 6 0.00001 2.22589 64. RY*( 1) N 7 0.00156 1.47227 65. RY*( 2) N 7 0.00095 1.19030 66. RY*( 3) N 7 0.00010 2.12648 67. RY*( 4) N 7 0.00009 1.25327 68. RY*( 5) N 7 0.00004 1.98325 69. RY*( 6) N 7 0.00003 2.50508 70. RY*( 7) N 7 0.00002 3.43822 71. RY*( 8) N 7 0.00000 1.51075 72. RY*( 9) N 7 0.00001 2.49530 73. RY*( 10) N 7 0.00001 2.22125 74. RY*( 1) H 8 0.00102 0.69909 75. RY*( 2) H 8 0.00039 2.26810 76. RY*( 3) H 8 0.00035 2.51059 77. RY*( 4) H 8 0.00001 3.01239 78. RY*( 1) N 9 0.00156 1.47227 79. RY*( 2) N 9 0.00095 1.19030 80. RY*( 3) N 9 0.00010 2.12648 81. RY*( 4) N 9 0.00009 1.25327 82. RY*( 5) N 9 0.00004 1.98325 83. RY*( 6) N 9 0.00003 2.50508 84. RY*( 7) N 9 0.00002 3.44165 85. RY*( 8) N 9 0.00000 1.51075 86. RY*( 9) N 9 0.00001 2.49067 87. RY*( 10) N 9 0.00001 2.22244 88. RY*( 1) H 10 0.00102 0.69909 89. RY*( 2) H 10 0.00039 2.26810 90. RY*( 3) H 10 0.00035 2.51059 91. RY*( 4) H 10 0.00001 3.01239 92. RY*( 1) N 11 0.00156 1.47227 93. RY*( 2) N 11 0.00095 1.19030 94. RY*( 3) N 11 0.00010 2.12648 95. RY*( 4) N 11 0.00009 1.25327 96. RY*( 5) N 11 0.00004 1.98325 97. RY*( 6) N 11 0.00003 2.50508 98. RY*( 7) N 11 0.00002 3.44165 99. RY*( 8) N 11 0.00000 1.51075 100. RY*( 9) N 11 0.00001 2.49067 101. RY*( 10) N 11 0.00001 2.22244 102. RY*( 1) H 12 0.00102 0.69909 103. RY*( 2) H 12 0.00039 2.26810 104. RY*( 3) H 12 0.00035 2.51059 105. RY*( 4) H 12 0.00001 3.01239 106. BD*( 1) B 1 - H 2 0.00615 0.50941 107. BD*( 1) B 1 - N 7 0.01540 0.50523 108. BD*( 1) B 1 - N 11 0.01540 0.50523 109. BD*( 2) B 1 - N 11 0.17642 0.06323 116(v),112(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00615 0.50941 111. BD*( 1) B 3 - N 7 0.01540 0.50523 112. BD*( 2) B 3 - N 7 0.17642 0.06323 109(v),116(v),42(g),38(g) 113. BD*( 1) B 3 - N 9 0.01540 0.50523 114. BD*( 1) B 5 - H 6 0.00615 0.50941 115. BD*( 1) B 5 - N 9 0.01540 0.50523 116. BD*( 2) B 5 - N 9 0.17642 0.06323 109(v),112(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50523 118. BD*( 1) N 7 - H 8 0.01234 0.49140 119. BD*( 1) N 9 - H 10 0.01234 0.49140 120. BD*( 1) N 11 - H 12 0.01234 0.49140 ------------------------------- Total Lewis 41.27964 ( 98.2849%) Valence non-Lewis 0.67709 ( 1.6121%) Rydberg non-Lewis 0.04327 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (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 --- -12.6682 -12.4919 -8.6666 -0.0102 -0.0081 0.0803 Low frequencies --- 289.1561 289.1648 404.0196 Diagonal vibrational polarizability: 7.3653560 7.3642979 14.1959954 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 E" E" A2" Frequencies -- 289.1561 289.1647 404.0196 Red. masses -- 2.9316 2.9316 1.9287 Frc consts -- 0.1444 0.1444 0.1855 IR Inten -- 0.0000 0.0000 23.9400 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 5 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 6 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 10 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8530 524.8558 708.8028 Red. masses -- 6.4548 6.4548 1.1571 Frc consts -- 1.0476 1.0476 0.3425 IR Inten -- 0.6362 0.6370 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.01 2 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.03 3 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 0.04 4 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 -0.09 5 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.05 6 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.13 7 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.07 8 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.77 9 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 10 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 11 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 12 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 7 8 9 E" A2" A1' Frequencies -- 708.8035 731.2164 864.3978 Red. masses -- 1.1571 1.2611 7.4071 Frc consts -- 0.3425 0.3973 3.2608 IR Inten -- 0.0000 60.3899 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.05 0.00 0.00 -0.09 0.01 0.00 0.00 2 1 0.00 0.00 0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 5 0.00 0.00 0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 4 1 0.00 0.00 -0.09 0.00 0.00 0.08 -0.02 0.01 0.00 5 5 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 6 1 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 -0.02 0.00 7 7 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 10 1 0.00 0.00 -0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 11 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 1 0.00 0.00 0.57 0.00 0.00 0.56 0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 928.1942 928.1944 937.2753 Red. masses -- 1.4785 1.4785 1.4549 Frc consts -- 0.7505 0.7505 0.7531 IR Inten -- 0.0000 0.0000 235.3494 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 -0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.10 4 1 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 -0.49 5 5 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 0.10 6 1 0.00 0.00 0.20 0.00 0.00 0.75 0.00 0.00 -0.49 7 7 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.05 0.00 0.00 0.17 0.00 0.00 0.27 9 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 10 1 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 0.27 11 7 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.06 12 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.7801 944.7826 944.9346 Red. masses -- 1.6492 1.6491 5.7198 Frc consts -- 0.8673 0.8673 3.0091 IR Inten -- 0.0038 0.0037 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 -0.09 0.00 -0.08 0.08 0.00 0.35 0.20 0.00 2 1 -0.02 -0.22 0.00 -0.37 0.57 0.00 0.37 0.20 0.00 3 5 -0.04 0.12 0.00 0.12 0.02 0.00 -0.34 0.20 0.00 4 1 0.16 0.48 0.00 0.33 0.38 0.00 -0.37 0.19 0.00 5 5 0.11 -0.04 0.00 -0.03 -0.13 0.00 0.00 -0.39 0.00 6 1 0.68 -0.04 0.00 -0.19 -0.14 0.00 -0.01 -0.42 0.00 7 7 0.05 -0.02 0.00 -0.01 -0.09 0.00 0.00 -0.01 0.00 8 1 0.31 -0.03 0.00 -0.09 -0.09 0.00 0.00 0.01 0.00 9 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 10 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 0.00 -0.01 0.00 11 7 -0.04 0.06 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 12 1 0.06 0.23 0.00 0.17 0.16 0.00 0.00 -0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1052.3315 1080.7346 1080.7372 Red. masses -- 1.0305 1.2582 1.2582 Frc consts -- 0.6723 0.8658 0.8658 IR Inten -- 0.0000 0.1980 0.1978 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.03 0.00 2 1 -0.25 0.43 0.00 -0.11 0.09 0.00 -0.24 0.44 0.00 3 5 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 0.03 0.00 4 1 -0.25 -0.43 0.00 -0.22 -0.30 0.00 0.15 0.34 0.00 5 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.05 0.00 6 1 0.49 0.00 0.00 -0.50 -0.01 0.00 -0.13 0.05 0.00 7 7 0.02 0.00 0.00 0.09 -0.01 0.00 0.02 0.03 0.00 8 1 0.30 0.00 0.00 0.60 -0.01 0.00 0.16 0.03 0.00 9 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 0.05 -0.07 0.00 10 1 -0.15 0.26 0.00 0.05 -0.16 0.00 0.31 -0.51 0.00 11 7 -0.01 -0.02 0.00 0.01 0.07 0.00 -0.06 -0.05 0.00 12 1 -0.15 -0.26 0.00 0.20 0.39 0.00 -0.24 -0.36 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.4900 1313.9399 1400.2356 Red. masses -- 4.3291 1.4700 1.9455 Frc consts -- 3.9566 1.4952 2.2474 IR Inten -- 0.0000 0.0000 10.5866 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 0.25 0.00 -0.01 0.01 0.00 -0.04 -0.08 0.00 2 1 0.14 -0.25 0.00 -0.12 0.21 0.00 -0.15 0.05 0.00 3 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 0.03 0.15 0.00 4 1 0.14 0.25 0.00 -0.12 -0.21 0.00 -0.23 -0.25 0.00 5 5 0.29 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 0.00 6 1 -0.29 0.00 0.00 0.25 0.00 0.00 -0.45 -0.03 0.00 7 7 0.15 0.00 0.00 0.11 0.00 0.00 0.07 -0.02 0.00 8 1 0.38 0.00 0.00 -0.51 0.00 0.00 -0.59 -0.02 0.00 9 7 -0.07 0.13 0.00 -0.05 0.09 0.00 -0.06 -0.06 0.00 10 1 -0.19 0.33 0.00 0.26 -0.44 0.00 -0.15 0.09 0.00 11 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 -0.02 0.07 0.00 12 1 -0.19 -0.33 0.00 0.26 0.44 0.00 -0.27 -0.34 0.00 22 23 24 E' E' E' Frequencies -- 1400.2463 1492.2390 1492.2397 Red. masses -- 1.9455 4.2400 4.2402 Frc consts -- 2.2474 5.5628 5.5630 IR Inten -- 10.5739 494.4641 494.4221 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 0.16 0.00 0.18 0.02 0.00 -0.09 0.24 0.00 2 1 0.20 -0.40 0.00 0.13 0.15 0.00 0.17 -0.18 0.00 3 5 0.12 0.10 0.00 0.20 0.10 0.00 -0.01 0.22 0.00 4 1 -0.10 -0.32 0.00 0.03 -0.22 0.00 -0.21 -0.08 0.00 5 5 -0.05 -0.07 0.00 0.26 0.04 0.00 -0.07 0.17 0.00 6 1 0.12 -0.10 0.00 -0.24 0.05 0.00 0.06 0.19 0.00 7 7 -0.02 -0.08 0.00 -0.27 -0.02 0.00 0.07 -0.09 0.00 8 1 0.16 -0.09 0.00 0.59 -0.02 0.00 -0.16 -0.09 0.00 9 7 -0.05 0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 10 1 0.27 -0.52 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 11 7 0.08 0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 12 1 -0.16 -0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 25 26 27 E' E' A1' Frequencies -- 2639.3067 2639.3086 2649.2428 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5092 4.5093 4.5525 IR Inten -- 283.8738 283.8065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 2 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 3 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 4 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 5 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 6 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.4072 3643.2294 3643.2295 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4156 8.4156 IR Inten -- 0.0000 39.8164 39.8124 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 1 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 9 7 -0.04 -0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 0.00 10 1 0.50 0.29 0.00 0.68 0.39 0.00 0.18 0.10 0.00 11 7 0.04 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 12 1 -0.50 0.29 0.00 0.50 -0.29 0.00 -0.50 0.29 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 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.54463 342.54463 685.08926 X 0.65661 0.75423 0.00000 Y 0.75423 -0.65661 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12643 Rotational constants (GHZ): 5.26863 5.26863 2.63432 Zero-point vibrational energy 245756.9 (Joules/Mol) 58.73731 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.03 416.04 581.29 755.15 755.15 (Kelvin) 1019.81 1019.81 1052.06 1243.67 1335.46 1335.46 1348.53 1359.33 1359.33 1359.55 1514.07 1554.93 1554.94 1791.98 1890.46 2014.62 2014.64 2147.00 2147.00 3797.37 3797.37 3811.66 5239.17 5241.79 5241.79 Zero-point correction= 0.093604 (Hartree/Particle) Thermal correction to Energy= 0.098817 Thermal correction to Enthalpy= 0.099761 Thermal correction to Gibbs Free Energy= 0.067168 Sum of electronic and zero-point Energies= -242.590978 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.617415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.009 20.452 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.231 14.490 7.178 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.461 0.948 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127392D-30 -30.894859 -71.138043 Total V=0 0.144490D+13 12.159839 27.999064 Vib (Bot) 0.262419D-42 -42.581004 -98.046385 Vib (Bot) 1 0.661654D+00 -0.179369 -0.413013 Vib (Bot) 2 0.661631D+00 -0.179384 -0.413047 Vib (Bot) 3 0.439856D+00 -0.356689 -0.821308 Vib (Bot) 4 0.306170D+00 -0.514037 -1.183613 Vib (Bot) 5 0.306168D+00 -0.514040 -1.183622 Vib (V=0) 0.297642D+01 0.473695 1.090722 Vib (V=0) 1 0.132933D+01 0.123632 0.284674 Vib (V=0) 2 0.132931D+01 0.123626 0.284660 Vib (V=0) 3 0.116594D+01 0.066675 0.153526 Vib (V=0) 4 0.108629D+01 0.035947 0.082772 Vib (V=0) 5 0.108629D+01 0.035947 0.082770 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169155D+05 4.228286 9.735988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000026296 0.000015182 0.000000000 2 1 -0.000017296 -0.000009986 0.000000000 3 5 -0.000026296 0.000015182 0.000000000 4 1 0.000017296 -0.000009986 0.000000000 5 5 0.000000000 -0.000030364 0.000000000 6 1 0.000000000 0.000019971 0.000000000 7 7 0.000000000 -0.000041276 0.000000000 8 1 0.000000000 -0.000029684 0.000000000 9 7 0.000035746 0.000020638 0.000000000 10 1 0.000025707 0.000014842 0.000000000 11 7 -0.000035746 0.000020638 0.000000000 12 1 -0.000025707 0.000014842 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041276 RMS 0.000018041 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. ITU= 0 Eigenvalues --- 0.00860 0.00860 0.01377 0.02644 0.03934 Eigenvalues --- 0.03934 0.04352 0.04706 0.04706 0.05459 Eigenvalues --- 0.05459 0.08134 0.08134 0.13841 0.16560 Eigenvalues --- 0.16560 0.17011 0.17466 0.22364 0.32854 Eigenvalues --- 0.32854 0.59990 0.59991 0.71495 0.74226 Eigenvalues --- 0.99775 0.99775 1.15139 1.15139 1.15371 Angle between quadratic step and forces= 29.43 degrees. ClnCor: largest displacement from symmetrization is 1.39D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 6. 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 2.37427 0.00003 0.00000 0.00002 0.00002 2.37429 Y1 1.37079 0.00002 0.00000 0.00001 0.00001 1.37080 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33026 -0.00002 0.00000 -0.00005 -0.00005 4.33021 Y2 2.50008 -0.00001 0.00000 -0.00003 -0.00003 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.37427 -0.00003 0.00000 -0.00002 -0.00002 -2.37429 Y3 1.37079 0.00002 0.00000 0.00001 0.00001 1.37080 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33026 0.00002 0.00000 0.00005 0.00005 -4.33021 Y4 2.50008 -0.00001 0.00000 -0.00003 -0.00003 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.74157 -0.00003 0.00000 -0.00003 -0.00003 -2.74160 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.00015 0.00002 0.00000 0.00006 0.00006 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66366 -0.00004 0.00000 -0.00017 -0.00017 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.57177 -0.00003 0.00000 -0.00022 -0.00022 4.57155 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30680 0.00004 0.00000 0.00014 0.00014 -2.30665 Y9 -1.33183 0.00002 0.00000 0.00008 0.00008 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95927 0.00003 0.00000 0.00019 0.00019 -3.95908 Y10 -2.28589 0.00001 0.00000 0.00011 0.00011 -2.28578 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30680 -0.00004 0.00000 -0.00014 -0.00014 2.30665 Y11 -1.33183 0.00002 0.00000 0.00008 0.00008 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 3.95927 -0.00003 0.00000 -0.00019 -0.00019 3.95908 Y12 -2.28589 0.00001 0.00000 0.00011 0.00011 -2.28578 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000219 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.310799D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EM2216|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |borazine frequency and mos||0,1|B,1.2564097693,0.7253883995,0.|H,2.29 14747449,1.3229834418,0.|B,-1.2564097693,0.7253883995,0.|H,-2.29147474 49,1.3229834418,0.|B,0.,-1.4507771561,0.|H,0.,-2.6459672407,0.|N,0.,1. 409548,0.|H,0.,2.419277,0.|N,-1.220704479,-0.7047741786,0.|H,-2.095155 4439,-1.2096386786,0.|N,1.220704479,-0.7047741786,0.|H,2.0951554439,-1 .2096386786,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845823|R MSD=2.275e-009|RMSF=1.804e-005|ZeroPoint=0.0936039|Thermal=0.0988172|D ipole=0.,0.,0.|DipoleDeriv=1.0318686,-0.0849535,0.,-0.0849555,1.129837 2,0.,0.,0.,0.3525853,-0.3055742,-0.1009183,0.,-0.1009218,-0.1889486,0. ,0.,0.,-0.1248959,1.0318686,0.0849535,0.,0.0849555,1.1298372,0.,0.,0., 0.3525853,-0.3055742,0.1009183,0.,0.1009218,-0.1889486,0.,0.,0.,-0.124 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7,0.,0.,0.00004128,0.,0.,0.00002968,0.,-0.00003575,-0.00002064,0.,-0.0 0002571,-0.00001484,0.,0.00003575,-0.00002064,0.,0.00002571,-0.0000148 4,0.|||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:38:07 2018.