Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. 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 23-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gy216\2ndyearlab\gyu_borazine_freq_631g_dp.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Borazine Frequency and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.2564 0.72538 0. H 2.29141 1.32295 0. B -1.2564 0.72538 0. H -2.29141 1.32295 0. B 0. -1.45077 0. H 0. -2.6459 0. N 0. 1.40948 0. H 0. 2.41918 0. N 1.22065 -0.70474 0. H 2.09507 -1.20959 0. N -1.22065 -0.70474 0. H -2.09507 -1.20959 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 1.256402 0.725384 0.000000 2 1 0 2.291412 1.322948 0.000000 3 5 0 -1.256402 0.725384 0.000000 4 1 0 -2.291412 1.322948 0.000000 5 5 0 0.000000 -1.450768 0.000000 6 1 0 0.000000 -2.645895 0.000000 7 7 0 0.000000 1.409481 0.000000 8 1 0 0.000000 2.419176 0.000000 9 7 0 1.220646 -0.704740 0.000000 10 1 0 2.095068 -1.209588 0.000000 11 7 0 -1.220646 -0.704740 0.000000 12 1 0 -2.095068 -1.209588 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195127 0.000000 3 B 2.512804 3.597786 0.000000 4 H 3.597786 4.582824 1.195127 0.000000 5 B 2.512804 3.597787 2.512804 3.597787 0.000000 6 H 3.597787 4.582825 3.597787 4.582825 1.195127 7 N 1.430571 2.293045 1.430571 2.293045 2.860249 8 H 2.108904 2.540135 2.108904 2.540135 3.869944 9 N 1.430571 2.293046 2.860248 4.055375 1.430571 10 H 2.108904 2.540136 3.869944 5.065071 2.108904 11 N 2.860248 4.055375 1.430571 2.293046 1.430571 12 H 3.869944 5.065071 2.108904 2.540136 2.108904 6 7 8 9 10 6 H 0.000000 7 N 4.055376 0.000000 8 H 5.065071 1.009695 0.000000 9 N 2.293046 2.441292 3.353927 0.000000 10 H 2.540135 3.353928 4.190136 1.009696 0.000000 11 N 2.293046 2.441292 3.353927 2.441292 3.353928 12 H 2.540135 3.353928 4.190136 3.353928 4.190136 11 12 11 N 0.000000 12 H 1.009696 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 1.256402 0.725384 0.000000 2 1 0 2.291412 1.322947 0.000000 3 5 0 -1.256402 0.725384 0.000000 4 1 0 -2.291412 1.322947 0.000000 5 5 0 0.000000 -1.450768 0.000000 6 1 0 0.000000 -2.645895 0.000000 7 7 0 0.000000 1.409481 0.000000 8 1 0 0.000000 2.419176 0.000000 9 7 0 1.220646 -0.704740 0.000000 10 1 0 2.095068 -1.209588 0.000000 11 7 0 -1.220646 -0.704740 0.000000 12 1 0 -2.095068 -1.209588 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689461 5.2689461 2.6344731 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 197.7519908585 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") (A2") (E') (E') (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) = -242.684582358 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 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83517 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43405 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31990 -0.31990 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12499 0.16902 0.19643 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27184 0.27184 0.28704 0.34561 0.34561 Alpha virt. eigenvalues -- 0.42110 0.45505 0.45505 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50091 0.55310 0.55310 0.63688 0.67020 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87422 0.88032 0.88499 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07213 1.07213 1.09347 Alpha virt. eigenvalues -- 1.11096 1.12892 1.20966 1.20966 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30850 1.30850 1.31033 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49849 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80272 1.80272 1.84805 1.84805 1.91407 Alpha virt. eigenvalues -- 1.93280 1.93280 1.98913 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29928 2.32504 2.33076 2.33076 2.34719 Alpha virt. eigenvalues -- 2.34719 2.35667 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47262 2.49608 2.49608 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71130 2.71130 2.73531 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90132 3.11341 3.14803 3.14803 3.15225 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56584 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02051 4.16633 4.16633 4.31308 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 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 -0.00460 -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 -0.00460 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 -0.00460 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 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0.00000 -0.00092 0.00000 106 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 107 3PX -0.00396 -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 0.21647 97 2S 0.07938 0.07783 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 0.50631 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30352 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 0.11646 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 0.07212 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 0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41240 107 3PX 0.00000 0.09578 108 3PY 0.00000 0.00000 0.09663 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 0.21647 117 2S 0.07938 0.07783 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 0.54677 3 2PX 0.63445 4 2PY 0.61136 5 2PZ 0.25166 6 3S 0.24548 7 3PX 0.09918 8 3PY 0.05926 9 3PZ 0.16723 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 0.52870 17 2S 0.55199 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.63445 24 2PY 0.61136 25 2PZ 0.25166 26 3S 0.24548 27 3PX 0.09918 28 3PY 0.05926 29 3PZ 0.16723 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 0.52870 37 2S 0.55199 38 3PX 0.00395 39 3PY 0.00160 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.59982 44 2PY 0.64599 45 2PZ 0.25166 46 3S 0.24548 47 3PX 0.03930 48 3PY 0.11914 49 3PZ 0.16723 50 4XX 0.02929 51 4YY 0.02267 52 4ZZ -0.02133 53 4XY 0.03307 54 4XZ 0.01632 55 4YZ 0.00550 56 6 H 1S 0.52870 57 2S 0.55199 58 3PX 0.00042 59 3PY 0.00513 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88749 64 2PY 0.80679 65 2PZ 0.86382 66 3S 0.79855 67 3PX 0.33527 68 3PY 0.34999 69 3PZ 0.68626 70 4XX -0.00296 71 4YY -0.00372 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20144 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82697 84 2PY 0.86732 85 2PZ 0.86382 86 3S 0.79855 87 3PX 0.34631 88 3PY 0.33895 89 3PZ 0.68626 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 0.52088 97 2S 0.20144 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82697 104 2PY 0.86732 105 2PZ 0.86382 106 3S 0.79855 107 3PX 0.34631 108 3PY 0.33895 109 3PZ 0.68626 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 0.52088 117 2S 0.20144 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 3.477724 0.383120 -0.009034 0.002909 -0.009034 0.002909 2 H 0.383120 0.779629 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009034 0.002909 3.477724 0.383120 -0.009034 0.002909 4 H 0.002909 -0.000098 0.383120 0.779629 0.002909 -0.000098 5 B -0.009034 0.002909 -0.009034 0.002909 3.477724 0.383120 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383120 0.779629 7 N 0.460200 -0.037334 0.460200 -0.037334 -0.017054 -0.000062 8 H -0.030043 -0.003444 -0.030043 -0.003444 0.000833 0.000008 9 N 0.460200 -0.037334 -0.017054 -0.000062 0.460200 -0.037334 10 H -0.030043 -0.003444 0.000833 0.000008 -0.030043 -0.003444 11 N -0.017054 -0.000062 0.460200 -0.037334 0.460200 -0.037334 12 H 0.000833 0.000008 -0.030043 -0.003444 -0.030043 -0.003444 7 8 9 10 11 12 1 B 0.460200 -0.030043 0.460200 -0.030043 -0.017054 0.000833 2 H -0.037334 -0.003444 -0.037334 -0.003444 -0.000062 0.000008 3 B 0.460200 -0.030043 -0.017054 0.000833 0.460200 -0.030043 4 H -0.037334 -0.003444 -0.000062 0.000008 -0.037334 -0.003444 5 B -0.017054 0.000833 0.460200 -0.030043 0.460200 -0.030043 6 H -0.000062 0.000008 -0.037334 -0.003444 -0.037334 -0.003444 7 N 6.334870 0.356216 -0.026610 0.002241 -0.026610 0.002241 8 H 0.356216 0.455243 0.002241 -0.000107 0.002241 -0.000107 9 N -0.026610 0.002241 6.334870 0.356216 -0.026610 0.002241 10 H 0.002241 -0.000107 0.356216 0.455243 0.002241 -0.000107 11 N -0.026610 0.002241 -0.026610 0.002241 6.334870 0.356216 12 H 0.002241 -0.000107 0.002241 -0.000107 0.356216 0.455243 Mulliken charges: 1 1 B 0.307314 2 H -0.086757 3 B 0.307314 4 H -0.086757 5 B 0.307314 6 H -0.086757 7 N -0.470963 8 H 0.250407 9 N -0.470963 10 H 0.250407 11 N -0.470963 12 H 0.250407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220557 3 B 0.220557 5 B 0.220557 7 N -0.220557 9 N -0.220557 11 N -0.220557 APT charges: 1 1 B 0.838067 2 H -0.206456 3 B 0.838067 4 H -0.206456 5 B 0.838060 6 H -0.206450 7 N -0.820625 8 H 0.188965 9 N -0.820580 10 H 0.188957 11 N -0.820580 12 H 0.188957 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631611 3 B 0.631611 5 B 0.631610 7 N -0.631660 9 N -0.631623 11 N -0.631623 Electronic spatial extent (au): = 476.2336 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= -33.2462 YY= -33.2462 ZZ= -36.8207 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1915 YY= 1.1915 ZZ= -2.3831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3993 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3993 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8673 YYYY= -303.8673 ZZZZ= -36.6034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2891 XXZZ= -61.7526 YYZZ= -61.7526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977519908585D+02 E-N=-9.595064049258D+02 KE= 2.403805112578D+02 Symmetry A1 KE= 1.512552426004D+02 Symmetry A2 KE= 2.950947205891D+00 Symmetry B1 KE= 8.093707332572D+01 Symmetry B2 KE= 5.237248125829D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315465 21.954824 2 (E')--O -14.315465 21.954824 3 (A1')--O -14.315462 21.954757 4 (A1')--O -6.746795 10.796649 5 (E')--O -6.746787 10.794922 6 (E')--O -6.746787 10.794922 7 (A1')--O -0.888564 1.825056 8 (E')--O -0.835169 1.979280 9 (E')--O -0.835169 1.979280 10 (A1')--O -0.551378 1.276562 11 (E')--O -0.524555 1.473253 12 (E')--O -0.524555 1.473253 13 (E')--O -0.434055 1.481424 14 (E')--O -0.434055 1.481424 15 (A2')--O -0.432018 1.596670 16 (A1')--O -0.386430 0.902731 17 (A2")--O -0.361339 1.143150 18 (E')--O -0.319904 1.188164 19 (E')--O -0.319904 1.188164 20 (E")--O -0.275937 1.475474 21 (E")--O -0.275937 1.475474 22 (E")--V 0.024235 1.052981 23 (E")--V 0.024235 1.052981 24 (A1')--V 0.089508 1.039841 25 (E')--V 0.118243 1.085531 26 (E')--V 0.118243 1.085531 27 (A2")--V 0.124992 1.392553 28 (A1')--V 0.169024 1.092035 29 (E')--V 0.196430 1.111617 30 (E')--V 0.196430 1.111617 31 (A2')--V 0.242541 0.752628 32 (E')--V 0.271842 1.069681 33 (E')--V 0.271842 1.069681 34 (A1')--V 0.287041 1.027356 35 (E')--V 0.345607 1.607915 36 (E')--V 0.345607 1.607915 37 (A2")--V 0.421099 1.588727 38 (E')--V 0.455047 1.253710 39 (E')--V 0.455047 1.253710 40 (E")--V 0.479111 1.516990 41 (E")--V 0.479111 1.516990 42 (A1')--V 0.500910 1.391825 43 (E')--V 0.553103 2.133504 44 (E')--V 0.553103 2.133504 45 (A1')--V 0.636883 3.007374 46 (A2')--V 0.670199 2.914030 47 (E')--V 0.763916 2.072626 48 (E')--V 0.763916 2.072626 49 (E")--V 0.790175 2.857697 50 (E")--V 0.790175 2.857697 51 (E')--V 0.837998 2.552899 52 (E')--V 0.837998 2.552899 53 (A1')--V 0.874216 1.927520 54 (A2")--V 0.880318 2.876465 55 (A1')--V 0.884993 2.846157 56 (E')--V 0.889087 2.602207 57 (E')--V 0.889087 2.602207 58 (A2')--V 1.020881 2.261649 59 (E')--V 1.072134 2.406878 60 (E')--V 1.072134 2.406878 61 (A1")--V 1.093474 2.039218 62 (A1')--V 1.110956 2.632602 63 (A2")--V 1.128921 2.032412 64 (E")--V 1.209665 2.101201 65 (E")--V 1.209665 2.101201 66 (E')--V 1.247144 2.313166 67 (E')--V 1.247144 2.313166 68 (E")--V 1.308499 2.291442 69 (E")--V 1.308499 2.291442 70 (A1')--V 1.310326 2.176685 71 (E')--V 1.421710 2.745575 72 (E')--V 1.421710 2.745575 73 (A1')--V 1.498487 2.514495 74 (A2')--V 1.662770 3.325432 75 (E')--V 1.744803 3.159056 76 (E')--V 1.744803 3.159056 77 (E')--V 1.802723 3.023962 78 (E')--V 1.802723 3.023962 79 (E")--V 1.848046 2.818125 80 (E")--V 1.848046 2.818125 81 (A2")--V 1.914067 2.886525 82 (E')--V 1.932804 3.310793 83 (E')--V 1.932804 3.310793 84 (A1')--V 1.989128 3.270480 85 (E")--V 2.148762 3.311279 86 (E")--V 2.148762 3.311279 87 (A2')--V 2.299279 3.603790 88 (A2")--V 2.325039 3.123916 89 (E')--V 2.330760 3.547994 90 (E')--V 2.330760 3.547994 91 (E")--V 2.347185 3.141031 92 (E")--V 2.347185 3.141031 93 (A1')--V 2.356666 3.796549 94 (E')--V 2.376992 3.711911 95 (E')--V 2.376992 3.711911 96 (A2')--V 2.441120 3.419891 97 (A1")--V 2.472616 3.627557 98 (E')--V 2.496080 3.783726 99 (E')--V 2.496080 3.783726 100 (E")--V 2.598371 3.553965 101 (E")--V 2.598371 3.553965 102 (E')--V 2.711295 4.140691 103 (E')--V 2.711295 4.140691 104 (A2")--V 2.735310 3.729434 105 (E')--V 2.900419 4.501539 106 (E')--V 2.900419 4.501539 107 (A1')--V 2.901321 4.661689 108 (A2')--V 3.113406 4.564385 109 (E')--V 3.148028 4.608553 110 (E')--V 3.148028 4.608553 111 (A1')--V 3.152245 5.005596 112 (E')--V 3.442115 5.692738 113 (E')--V 3.442115 5.692738 114 (A1')--V 3.565836 6.696858 115 (E')--V 3.629239 7.638468 116 (E')--V 3.629239 7.638468 117 (A1')--V 4.020505 7.867559 118 (E')--V 4.166326 9.795263 119 (E')--V 4.166326 9.795263 120 (A1')--V 4.313084 8.871169 Total kinetic energy from orbitals= 2.403805112578D+02 Exact polarizability: 62.443 0.000 62.441 0.000 0.000 27.638 Approx polarizability: 84.818 0.000 84.818 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 -6.65182 2 B 1 S Val( 2S) 0.62935 0.07003 3 B 1 S Ryd( 3S) 0.00092 0.77045 4 B 1 S Ryd( 4S) 0.00018 3.14005 5 B 1 px Val( 2p) 0.68986 0.19756 6 B 1 px Ryd( 3p) 0.00366 0.57873 7 B 1 py Val( 2p) 0.54930 0.19363 8 B 1 py Ryd( 3p) 0.00446 0.49239 9 B 1 pz Val( 2p) 0.37017 0.01427 10 B 1 pz Ryd( 3p) 0.00048 0.44325 11 B 1 dxy Ryd( 3d) 0.00150 2.20031 12 B 1 dxz Ryd( 3d) 0.00072 1.52587 13 B 1 dyz Ryd( 3d) 0.00102 1.56183 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08657 15 B 1 dz2 Ryd( 3d) 0.00050 1.90434 16 H 2 S Val( 1S) 1.07585 0.00993 17 H 2 S Ryd( 2S) 0.00025 0.73753 18 H 2 px Ryd( 2p) 0.00032 2.82212 19 H 2 py Ryd( 2p) 0.00011 2.54032 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65182 22 B 3 S Val( 2S) 0.62935 0.07003 23 B 3 S Ryd( 3S) 0.00092 0.77045 24 B 3 S Ryd( 4S) 0.00018 3.14005 25 B 3 px Val( 2p) 0.68986 0.19756 26 B 3 px Ryd( 3p) 0.00366 0.57873 27 B 3 py Val( 2p) 0.54930 0.19363 28 B 3 py Ryd( 3p) 0.00446 0.49239 29 B 3 pz Val( 2p) 0.37017 0.01427 30 B 3 pz Ryd( 3p) 0.00048 0.44325 31 B 3 dxy Ryd( 3d) 0.00150 2.20031 32 B 3 dxz Ryd( 3d) 0.00072 1.52587 33 B 3 dyz Ryd( 3d) 0.00102 1.56183 34 B 3 dx2y2 Ryd( 3d) 0.00177 2.08657 35 B 3 dz2 Ryd( 3d) 0.00050 1.90434 36 H 4 S Val( 1S) 1.07585 0.00993 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00032 2.82212 39 H 4 py Ryd( 2p) 0.00011 2.54032 40 H 4 pz Ryd( 2p) 0.00001 2.22592 41 B 5 S Cor( 1S) 1.99917 -6.65182 42 B 5 S Val( 2S) 0.62935 0.07003 43 B 5 S Ryd( 3S) 0.00092 0.77045 44 B 5 S Ryd( 4S) 0.00018 3.14005 45 B 5 px Val( 2p) 0.47902 0.19167 46 B 5 px Ryd( 3p) 0.00486 0.44923 47 B 5 py Val( 2p) 0.76013 0.19952 48 B 5 py Ryd( 3p) 0.00325 0.62189 49 B 5 pz Val( 2p) 0.37017 0.01427 50 B 5 pz Ryd( 3p) 0.00048 0.44325 51 B 5 dxy Ryd( 3d) 0.00190 2.02969 52 B 5 dxz Ryd( 3d) 0.00118 1.57981 53 B 5 dyz Ryd( 3d) 0.00057 1.50789 54 B 5 dx2y2 Ryd( 3d) 0.00136 2.25719 55 B 5 dz2 Ryd( 3d) 0.00050 1.90434 56 H 6 S Val( 1S) 1.07585 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73753 58 H 6 px Ryd( 2p) 0.00001 2.39942 59 H 6 py Ryd( 2p) 0.00042 2.96302 60 H 6 pz Ryd( 2p) 0.00001 2.22592 61 N 7 S Cor( 1S) 1.99943 -14.13060 62 N 7 S Val( 2S) 1.38319 -0.58958 63 N 7 S Ryd( 3S) 0.00034 1.59077 64 N 7 S Ryd( 4S) 0.00002 3.78963 65 N 7 px Val( 2p) 1.60175 -0.28168 66 N 7 px Ryd( 3p) 0.00094 1.15450 67 N 7 py Val( 2p) 1.48622 -0.22336 68 N 7 py Ryd( 3p) 0.00238 1.28110 69 N 7 pz Val( 2p) 1.62703 -0.22314 70 N 7 pz Ryd( 3p) 0.00005 0.82007 71 N 7 dxy Ryd( 3d) 0.00014 2.54176 72 N 7 dxz Ryd( 3d) 0.00004 1.98334 73 N 7 dyz Ryd( 3d) 0.00007 1.94404 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73156 75 N 7 dz2 Ryd( 3d) 0.00040 2.36147 76 H 8 S Val( 1S) 0.56571 0.16533 77 H 8 S Ryd( 2S) 0.00101 0.62894 78 H 8 px Ryd( 2p) 0.00035 2.51066 79 H 8 py Ryd( 2p) 0.00053 3.09288 80 H 8 pz Ryd( 2p) 0.00039 2.26813 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38319 -0.58958 83 N 9 S Ryd( 3S) 0.00034 1.59077 84 N 9 S Ryd( 4S) 0.00002 3.78963 85 N 9 px Val( 2p) 1.51510 -0.23794 86 N 9 px Ryd( 3p) 0.00202 1.24945 87 N 9 py Val( 2p) 1.57287 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18615 89 N 9 pz Val( 2p) 1.62703 -0.22314 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00033 2.68411 92 N 9 dxz Ryd( 3d) 0.00006 1.95387 93 N 9 dyz Ryd( 3d) 0.00005 1.97351 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58921 95 N 9 dz2 Ryd( 3d) 0.00040 2.36147 96 H 10 S Val( 1S) 0.56571 0.16533 97 H 10 S Ryd( 2S) 0.00101 0.62894 98 H 10 px Ryd( 2p) 0.00049 2.94732 99 H 10 py Ryd( 2p) 0.00040 2.65622 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13060 102 N 11 S Val( 2S) 1.38319 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59077 104 N 11 S Ryd( 4S) 0.00002 3.78963 105 N 11 px Val( 2p) 1.51510 -0.23794 106 N 11 px Ryd( 3p) 0.00202 1.24945 107 N 11 py Val( 2p) 1.57287 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18615 109 N 11 pz Val( 2p) 1.62703 -0.22314 110 N 11 pz Ryd( 3p) 0.00005 0.82007 111 N 11 dxy Ryd( 3d) 0.00033 2.68411 112 N 11 dxz Ryd( 3d) 0.00006 1.95387 113 N 11 dyz Ryd( 3d) 0.00005 1.97351 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58921 115 N 11 dz2 Ryd( 3d) 0.00040 2.36147 116 H 12 S Val( 1S) 0.56571 0.16533 117 H 12 S Ryd( 2S) 0.00101 0.62894 118 H 12 px Ryd( 2p) 0.00049 2.94732 119 H 12 py Ryd( 2p) 0.00040 2.65622 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74694 1.99917 2.23868 0.01521 4.25306 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74694 1.99917 2.23868 0.01521 4.25306 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74694 1.99917 2.23868 0.01521 4.25306 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09819 0.00478 8.10240 H 8 0.43201 0.00000 0.56571 0.00228 0.56799 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43201 0.00000 0.56571 0.00228 0.56799 N 11 -1.10240 1.99943 6.09819 0.00478 8.10240 H 12 0.43201 0.00000 0.56571 0.00228 0.56799 ======================================================================= * 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 40.69813 1.30187 6 12 0 3 3 3 0.03 2(2) 1.90 40.69813 1.30187 6 12 0 3 3 3 0.03 3(1) 1.80 41.27962 0.72038 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27962 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72038 ( 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( 37.47%)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( 31.25%)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. (1.82089) BD ( 2) B 1 - N 7 ( 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 -0.0573 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 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)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 -0.0448 -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 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)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( 31.25%)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. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)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 -0.0448 -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 8. (1.82089) BD ( 2) B 3 - N 11 ( 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 0.0096 -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 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)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( 31.25%)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. (1.82089) 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( 31.25%)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 -0.0349 -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 -0.5074 0.8602 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( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2926 0.0000 0.0000 -0.1689 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 -0.5152 -0.3187 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.20( 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 0.0349 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 0.4913 0.8695 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( 86.73%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2926 0.0000 0.0000 -0.1689 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 0.5336 -0.2868 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 45. (0.00001) RY*(10) B 3 s( 0.19%)p 1.20( 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( 86.73%)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 0.3379 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7956 0.0000 -0.0184 0.6056 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.83%)d 1.72( 63.17%) 58. (0.00000) RY*( 9) B 5 s( 26.29%)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 9.54( 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 0.1925 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 -0.2084 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 79.58%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.84( 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%)p64.93( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.54( 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 0.1925 0.0044 0.0297 -0.0025 -0.0172 0.0000 0.0000 -0.3281 0.0000 0.0000 0.1895 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 87. (0.00001) RY*(10) N 9 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -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%)p64.93( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.54( 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 0.1925 -0.0044 -0.0297 -0.0025 -0.0172 0.0000 0.0000 0.3281 0.0000 0.0000 0.1895 -0.2084 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 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( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 101. (0.00001) RY*(10) N 11 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -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%)p64.93( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.47%)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( 31.25%)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. (0.17643) BD*( 2) B 1 - N 7 ( 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 -0.0573 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 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)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 -0.0448 -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 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)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( 31.25%)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. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)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 -0.0448 -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 113. (0.17643) BD*( 2) B 3 - N 11 ( 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 0.0096 -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 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)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( 31.25%)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. (0.17643) 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( 31.25%)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 ( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 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 ( 1) B 3 - N 11 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 8. BD ( 2) B 3 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 5 - N 9 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 5 - N 9 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 5 - N 11 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 108. BD*( 2) B 1 - N 7 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 3 - N 11 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 5 - N 9 90.0 31.4 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 / 78. RY*( 1) N 9 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 /115. BD*( 1) B 5 - N 9 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 /112. BD*( 1) B 3 - N 11 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 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 38. RY*( 3) B 3 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 42. RY*( 7) B 3 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /113. BD*( 2) B 3 - N 11 37.58 0.33 0.100 4. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.11 0.034 4. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /117. BD*( 1) B 5 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 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 / 92. RY*( 1) N 11 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 /117. BD*( 1) B 5 - N 11 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 /109. BD*( 1) B 1 - N 9 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 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 7. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 7. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 7. BD ( 1) B 3 - N 11 /117. BD*( 1) B 5 - N 11 5.01 1.19 0.069 7. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 7. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 8. BD ( 2) B 3 - N 11 / 52. RY*( 3) B 5 0.95 1.85 0.039 8. BD ( 2) B 3 - N 11 / 56. RY*( 7) B 5 1.18 1.08 0.033 8. BD ( 2) B 3 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 8. BD ( 2) B 3 - N 11 /113. BD*( 2) B 3 - N 11 0.72 0.33 0.014 8. BD ( 2) B 3 - N 11 /116. BD*( 2) B 5 - N 9 37.58 0.33 0.100 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 /109. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /112. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /109. BD*( 1) B 1 - 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 / 24. RY*( 3) B 1 0.95 1.85 0.039 11. BD ( 2) B 5 - N 9 / 28. RY*( 7) B 1 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 /108. BD*( 2) B 1 - N 7 37.58 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 / 37. RY*( 2) B 3 1.29 1.11 0.034 12. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 12. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 12. BD ( 1) B 5 - N 11 /112. BD*( 1) B 3 - 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 /109. BD*( 1) B 1 - N 9 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 /112. BD*( 1) B 3 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 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 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - 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 / 36. RY*( 1) B 3 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 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /112. BD*( 1) B 3 - 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 /115. BD*( 1) B 5 - N 9 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 /119. BD*( 1) N 9 - H 10 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 /117. BD*( 1) B 5 - N 11 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 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /112. BD*( 1) B 3 - N 11 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 / 23. RY*( 2) B 1 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 /109. BD*( 1) B 1 - 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 / 37. RY*( 2) B 3 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 /112. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /117. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 113. BD*( 2) B 3 - N 11 / 38. RY*( 3) B 3 0.52 1.51 0.084 113. BD*( 2) B 3 - N 11 / 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 -0.40386 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68876 111(g),119(v),118(g),110(v) 37(v),112(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27142 113(v),42(v),38(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68876 115(g),118(v),119(g),114(v) 51(v),117(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40386 107(v),117(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68876 107(g),120(v),118(g),106(v) 23(v),109(v) 7. BD ( 1) B 3 - N 11 1.98437 -0.68876 117(g),118(v),120(g),114(v) 51(v),115(v) 8. BD ( 2) B 3 - N 11 1.82089 -0.27142 116(v),56(v),52(v),103(v) 113(g) 9. BD ( 1) B 5 - H 6 1.98670 -0.40386 109(v),112(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68876 109(g),120(v),119(g),106(v) 23(v),107(v) 11. BD ( 2) B 5 - N 9 1.82089 -0.27142 108(v),28(v),24(v),89(v) 116(g) 12. BD ( 1) B 5 - N 11 1.98437 -0.68876 112(g),119(v),120(g),110(v) 37(v),111(v) 13. BD ( 1) N 7 - H 8 1.98494 -0.61486 109(v),112(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61486 107(v),117(v),109(g),115(g) 22(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61486 111(v),115(v),112(g),117(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65245 107(v),117(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65245 109(v),112(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13094 23(v),51(v),109(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13094 37(v),51(v),112(g),117(g) 22. RY*( 1) B 1 0.00332 0.91857 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57580 25. RY*( 4) B 1 0.00072 0.92321 26. RY*( 5) B 1 0.00042 2.00901 27. RY*( 6) B 1 0.00021 2.78005 28. RY*( 7) B 1 0.00012 0.80997 29. RY*( 8) B 1 0.00000 2.16650 30. RY*( 9) B 1 0.00000 1.14459 31. RY*( 10) B 1 0.00001 1.89130 32. RY*( 1) H 2 0.00025 0.73518 33. RY*( 2) H 2 0.00001 2.82195 34. RY*( 3) H 2 0.00001 2.54014 35. RY*( 4) H 2 0.00001 2.22592 36. RY*( 1) B 3 0.00332 0.91857 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57580 39. RY*( 4) B 3 0.00072 0.92321 40. RY*( 5) B 3 0.00042 2.00901 41. RY*( 6) B 3 0.00021 2.78005 42. RY*( 7) B 3 0.00012 0.80997 43. RY*( 8) B 3 0.00000 2.16650 44. RY*( 9) B 3 0.00000 1.14459 45. RY*( 10) B 3 0.00001 1.89130 46. RY*( 1) H 4 0.00025 0.73518 47. RY*( 2) H 4 0.00001 2.82195 48. RY*( 3) H 4 0.00001 2.54014 49. RY*( 4) H 4 0.00001 2.22592 50. RY*( 1) B 5 0.00332 0.91857 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57580 53. RY*( 4) B 5 0.00072 0.92321 54. RY*( 5) B 5 0.00042 2.00901 55. RY*( 6) B 5 0.00021 2.78005 56. RY*( 7) B 5 0.00012 0.80997 57. RY*( 8) B 5 0.00000 1.14459 58. RY*( 9) B 5 0.00000 2.16885 59. RY*( 10) B 5 0.00001 1.88894 60. RY*( 1) H 6 0.00025 0.73518 61. RY*( 2) H 6 0.00001 2.39942 62. RY*( 3) H 6 0.00001 2.96267 63. RY*( 4) H 6 0.00001 2.22592 64. RY*( 1) N 7 0.00156 1.47230 65. RY*( 2) N 7 0.00095 1.19035 66. RY*( 3) N 7 0.00010 2.12623 67. RY*( 4) N 7 0.00009 1.25323 68. RY*( 5) N 7 0.00004 1.98330 69. RY*( 6) N 7 0.00003 2.50512 70. RY*( 7) N 7 0.00002 3.43873 71. RY*( 8) N 7 0.00000 1.51081 72. RY*( 9) N 7 0.00001 2.49535 73. RY*( 10) N 7 0.00001 2.22118 74. RY*( 1) H 8 0.00102 0.69906 75. RY*( 2) H 8 0.00039 2.26813 76. RY*( 3) H 8 0.00035 2.51066 77. RY*( 4) H 8 0.00001 3.01250 78. RY*( 1) N 9 0.00156 1.47230 79. RY*( 2) N 9 0.00095 1.19035 80. RY*( 3) N 9 0.00010 2.12623 81. RY*( 4) N 9 0.00009 1.25323 82. RY*( 5) N 9 0.00004 1.98330 83. RY*( 6) N 9 0.00003 2.50512 84. RY*( 7) N 9 0.00002 3.44216 85. RY*( 8) N 9 0.00000 1.51081 86. RY*( 9) N 9 0.00001 2.49072 87. RY*( 10) N 9 0.00001 2.22237 88. RY*( 1) H 10 0.00102 0.69906 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51066 91. RY*( 4) H 10 0.00001 3.01250 92. RY*( 1) N 11 0.00156 1.47230 93. RY*( 2) N 11 0.00095 1.19035 94. RY*( 3) N 11 0.00010 2.12623 95. RY*( 4) N 11 0.00009 1.25323 96. RY*( 5) N 11 0.00004 1.98330 97. RY*( 6) N 11 0.00003 2.50512 98. RY*( 7) N 11 0.00002 3.44216 99. RY*( 8) N 11 0.00000 1.51081 100. RY*( 9) N 11 0.00001 2.49072 101. RY*( 10) N 11 0.00001 2.22237 102. RY*( 1) H 12 0.00102 0.69906 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51066 105. RY*( 4) H 12 0.00001 3.01250 106. BD*( 1) B 1 - H 2 0.00615 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50529 108. BD*( 2) B 1 - N 7 0.17643 0.06324 113(v),116(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50529 110. BD*( 1) B 3 - H 4 0.00615 0.50949 111. BD*( 1) B 3 - N 7 0.01540 0.50529 112. BD*( 1) B 3 - N 11 0.01540 0.50529 113. BD*( 2) B 3 - N 11 0.17643 0.06324 116(v),108(v),42(g),38(g) 114. BD*( 1) B 5 - H 6 0.00615 0.50949 115. BD*( 1) B 5 - N 9 0.01540 0.50529 116. BD*( 2) B 5 - N 9 0.17643 0.06324 113(v),108(v),56(g),52(g) 117. BD*( 1) B 5 - N 11 0.01540 0.50529 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27962 ( 98.2848%) Valence non-Lewis 0.67712 ( 1.6122%) 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 --- -13.9554 -13.7954 -10.4509 -0.0104 -0.0091 0.0726 Low frequencies --- 289.0422 289.0509 403.8550 Diagonal vibrational polarizability: 7.3637330 7.3626753 14.2037275 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 -- 289.0421 289.0508 403.8550 Red. masses -- 2.9309 2.9310 1.9279 Frc consts -- 0.1443 0.1443 0.1853 IR Inten -- 0.0000 0.0000 23.9533 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 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8446 524.8474 708.5832 Red. masses -- 6.4538 6.4538 1.1571 Frc consts -- 1.0474 1.0474 0.3423 IR Inten -- 0.6361 0.6368 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 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 -0.05 10 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 0.57 11 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.02 12 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.21 7 8 9 E" A2" A1' Frequencies -- 708.5839 731.0332 864.4578 Red. masses -- 1.1571 1.2613 7.4074 Frc consts -- 0.3423 0.3971 3.2614 IR Inten -- 0.0000 60.3853 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 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 -0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 928.0695 928.0696 937.1570 Red. masses -- 1.4786 1.4787 1.4552 Frc consts -- 0.7504 0.7504 0.7530 IR Inten -- 0.0000 0.0000 235.3236 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 -0.04 0.00 0.00 0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 0.27 11 7 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.7765 944.7790 944.9847 Red. masses -- 1.6485 1.6485 5.7212 Frc consts -- 0.8670 0.8670 3.0101 IR Inten -- 0.0039 0.0038 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 0.11 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 0.20 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 -0.13 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 -0.04 0.06 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 10 1 0.06 0.23 0.00 0.17 0.16 0.00 0.01 -0.01 0.00 11 7 -0.07 -0.05 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 12 1 -0.04 -0.12 0.00 -0.18 0.26 0.00 -0.01 -0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1052.2358 1080.7144 1080.7170 Red. masses -- 1.0304 1.2581 1.2581 Frc consts -- 0.6722 0.8658 0.8658 IR Inten -- 0.0000 0.2023 0.2021 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 0.01 0.07 0.00 0.06 0.05 0.00 10 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 11 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.07 0.00 12 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.6168 1313.9059 1400.2401 Red. masses -- 4.3169 1.4714 1.9458 Frc consts -- 3.9463 1.4967 2.2478 IR Inten -- 0.0000 0.0000 10.5446 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 -0.02 0.07 0.00 10 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.27 -0.34 0.00 11 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.06 -0.06 0.00 12 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.15 0.09 0.00 22 23 24 E' E' E' Frequencies -- 1400.2509 1492.3221 1492.3228 Red. masses -- 1.9458 4.2436 4.2438 Frc consts -- 2.2478 5.5681 5.5683 IR Inten -- 10.5320 494.4730 494.4311 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 -0.08 -0.02 0.00 -0.16 -0.14 0.00 -0.04 -0.21 0.00 10 1 0.16 0.41 0.00 0.16 0.40 0.00 0.27 0.34 0.00 11 7 0.05 -0.05 0.00 -0.12 0.02 0.00 0.12 -0.25 0.00 12 1 -0.27 0.52 0.00 0.00 -0.18 0.00 -0.31 0.50 0.00 25 26 27 E' E' A1' Frequencies -- 2639.7293 2639.7312 2649.6632 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5107 4.5107 4.5540 IR Inten -- 283.8291 283.7618 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 -0.01 0.00 0.00 -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 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.7979 3643.6203 3643.6203 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4144 8.4174 8.4174 IR Inten -- 0.0000 39.7969 39.7929 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 0.04 -0.02 0.00 0.04 -0.02 0.00 10 1 0.50 -0.29 0.00 -0.50 0.29 0.00 -0.50 0.29 0.00 11 7 0.04 0.02 0.00 0.05 0.03 0.00 -0.01 -0.01 0.00 12 1 -0.50 -0.29 0.00 -0.68 -0.39 0.00 0.18 0.10 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 -- 342.52413 342.52413 685.04827 X 0.60964 0.79268 0.00000 Y 0.79268 -0.60964 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26895 5.26895 2.63447 Zero-point vibrational energy 245764.5 (Joules/Mol) 58.73913 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.87 415.88 581.06 755.13 755.14 (Kelvin) 1019.49 1019.49 1051.79 1243.76 1335.28 1335.28 1348.36 1359.32 1359.32 1359.62 1513.93 1554.91 1554.91 1792.16 1890.42 2014.63 2014.65 2147.12 2147.12 3797.98 3797.98 3812.27 5239.73 5242.35 5242.35 Zero-point correction= 0.093607 (Hartree/Particle) Thermal correction to Energy= 0.098821 Thermal correction to Enthalpy= 0.099765 Thermal correction to Gibbs Free Energy= 0.067170 Sum of electronic and zero-point Energies= -242.590976 Sum of electronic and thermal Energies= -242.585761 Sum of electronic and thermal Enthalpies= -242.584817 Sum of electronic and thermal Free Energies= -242.617412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.454 68.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.234 14.493 7.181 Vibration 1 0.686 1.694 1.480 Vibration 2 0.686 1.694 1.480 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127067D-30 -30.895966 -71.140590 Total V=0 0.144566D+13 12.160067 27.999590 Vib (Bot) 0.261775D-42 -42.582071 -98.048842 Vib (Bot) 1 0.661956D+00 -0.179171 -0.412557 Vib (Bot) 2 0.661933D+00 -0.179186 -0.412591 Vib (Bot) 3 0.440089D+00 -0.356460 -0.820779 Vib (Bot) 4 0.306178D+00 -0.514026 -1.183590 Vib (Bot) 5 0.306175D+00 -0.514030 -1.183598 Vib (V=0) 0.297825D+01 0.473962 1.091337 Vib (V=0) 1 0.132957D+01 0.123711 0.284855 Vib (V=0) 2 0.132955D+01 0.123705 0.284841 Vib (V=0) 3 0.116609D+01 0.066733 0.153658 Vib (V=0) 4 0.108630D+01 0.035949 0.082775 Vib (V=0) 5 0.108630D+01 0.035948 0.082774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169140D+05 4.228247 9.735898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000008451 0.000004879 0.000000000 2 1 0.000007598 0.000004387 0.000000000 3 5 -0.000008451 0.000004879 0.000000000 4 1 -0.000007598 0.000004387 0.000000000 5 5 0.000000000 -0.000009758 0.000000000 6 1 0.000000000 -0.000008773 0.000000000 7 7 0.000000000 -0.000019602 0.000000000 8 1 0.000000000 0.000003221 0.000000000 9 7 -0.000016976 0.000009801 0.000000000 10 1 0.000002789 -0.000001610 0.000000000 11 7 0.000016976 0.000009801 0.000000000 12 1 -0.000002789 -0.000001610 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019602 RMS 0.000006873 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 --- 0.00859 0.00859 0.01376 0.02643 0.03933 Eigenvalues --- 0.03933 0.04351 0.04704 0.04704 0.05458 Eigenvalues --- 0.05458 0.08135 0.08135 0.13844 0.16557 Eigenvalues --- 0.16558 0.17010 0.17469 0.22362 0.32861 Eigenvalues --- 0.32861 0.60003 0.60004 0.71512 0.74245 Eigenvalues --- 0.99797 0.99797 1.15159 1.15159 1.15394 Angle between quadratic step and forces= 42.01 degrees. ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 12. 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 2.37426 0.00001 0.00000 0.00004 0.00004 2.37429 Y1 1.37078 0.00000 0.00000 0.00002 0.00002 1.37080 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33014 0.00001 0.00000 0.00006 0.00006 4.33021 Y2 2.50001 0.00000 0.00000 0.00004 0.00004 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.37426 -0.00001 0.00000 -0.00004 -0.00004 -2.37429 Y3 1.37078 0.00000 0.00000 0.00002 0.00002 1.37080 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33014 -0.00001 0.00000 -0.00006 -0.00006 -4.33021 Y4 2.50001 0.00000 0.00000 0.00004 0.00004 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 -2.74155 -0.00001 0.00000 -0.00004 -0.00004 -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 -5.00002 -0.00001 0.00000 -0.00007 -0.00007 -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 2.66353 -0.00002 0.00000 -0.00004 -0.00004 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 4.57158 0.00000 0.00000 -0.00003 -0.00003 4.57155 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30669 -0.00002 0.00000 -0.00003 -0.00003 2.30665 Y9 -1.33177 0.00001 0.00000 0.00002 0.00002 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 3.95910 0.00000 0.00000 -0.00002 -0.00002 3.95908 Y10 -2.28579 0.00000 0.00000 0.00001 0.00001 -2.28578 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.30669 0.00002 0.00000 0.00003 0.00003 -2.30665 Y11 -1.33177 0.00001 0.00000 0.00002 0.00002 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -3.95910 0.00000 0.00000 0.00002 0.00002 -3.95908 Y12 -2.28579 0.00000 0.00000 0.00001 0.00001 -2.28578 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-2.632027D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d,p)|B3H6N3|GY216|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine Frequency and MOs||0,1|B,1.2564019033,0.7253841675,0.|H,2.291 4122055,1.3229476441,0.|B,-1.2564019033,0.7253841675,0.|H,-2.291412205 5,1.3229476441,0.|B,0.,-1.4507677637,0.|H,0.,-2.6458947168,0.|N,0.,1.4 09481,0.|H,0.,2.419176,0.|N,1.2206461872,-0.7047402143,0.|H,2.09506770 73,-1.2095877143,0.|N,-1.2206461872,-0.7047402143,0.|H,-2.0950677073,- 1.2095877143,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845824| RMSD=2.276e-009|RMSF=6.873e-006|ZeroPoint=0.0936068|Thermal=0.0988209| Dipole=0.,0.,0.|DipoleDeriv=1.0318336,-0.0849426,0.,-0.0849447,1.12978 97,0.,0.,0.,0.3525766,-0.3055452,-0.1009064,0.,-0.1009099,-0.1889333,0 .,0.,0.,-0.124889,1.0318336,0.0849426,0.,0.0849447,1.1297897,0.,0.,0., 0.3525766,-0.3055452,0.1009064,0.,0.1009099,-0.1889333,0.,0.,0.,-0.124 889,1.1788974,0.0000283,0.,0.0000273,0.9827323,0.,0.,0.,0.3525505,-0.1 306854,-0.0000193,0.,-0.0000211,-0.3637842,0.,0.,0.,-0.1248799,-1.3278 309,0.,0.,0.,-0.6489627,0.,0.,0.,-0.4850827,0.1820826,0.,0.,0.,0.12742 14,0.,0.,0.,0.2573921,-0.81865,-0.2939428,0.,-0.2939377,-1.1580335,0., 0.,0.,-0.4850558,0.1410821,0.0236807,0.,0.0236588,0.1684128,0.,0.,0.,0 .2573759,-0.81865,0.2939428,0.,0.2939377,-1.1580335,0.,0.,0.,-0.485055 8,0.1410821,-0.0236807,0.,-0.0236588,0.1684128,0.,0.,0.,0.2573759|Pola r=62.4429225,0.,62.4412218,0.,0.,27.6380079|PG=D03H [3C2(H1B1.N1H1)]|N Imag=0||0.55103859,0.01016596,0.53929732,0.,0.,0.13261169,-0.17971022, -0.07786235,0.,0.19453217,-0.07786185,-0.08980321,0.,0.08722636,0.0938 1206,0.,0.,-0.04292498,0.,0.,0.02102360,-0.03931636,0.01681504,0.,0.00 112793,0.00072994,0.,0.55103859,-0.01681504,0.04827211,0.,0.00452229,- 0.00292941,0.,-0.01016596,0.53929732,0.,0.,0.00293808,0.,0.,0.00369255 ,0.,0.,0.13261169,0.00112793,-0.00452229,0.,-0.00112306,0.00045974,0., 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0.,0.,0.00001960,0.,0.,-0.00000322,0.,0.00001698,-0.00000980,0.,-0.000 00279,0.00000161,0.,-0.00001698,-0.00000980,0.,0.00000279,0.00000161,0 .|||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 9 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:06:44 2018.