Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7604. 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\nj916\Computational lab Hunt\second project\coffeetabl e_borazine_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ Frequency analysis of Borazine ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41921 0. H 2.29144 1.32296 0. H 2.0951 -1.20961 0. H 0. -2.64593 0. H -2.0951 -1.20961 0. H -2.29144 1.32296 0. B -1.25666 0.72553 0. B 1.25666 0.72553 0. B 0. -1.45106 0. N 0. 1.40943 0. N 1.2206 -0.70471 0. N -1.2206 -0.70471 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 1 0 0.000000 2.419213 0.000000 2 1 0 2.291440 1.322963 0.000000 3 1 0 2.095100 -1.209607 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 1 0 -2.095100 -1.209607 0.000000 6 1 0 -2.291440 1.322963 0.000000 7 5 0 -1.256657 0.725531 0.000000 8 5 0 1.256657 0.725531 0.000000 9 5 0 0.000000 -1.451062 0.000000 10 7 0 0.000000 1.409428 0.000000 11 7 0 1.220601 -0.704714 0.000000 12 7 0 -1.220601 -0.704714 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540170 0.000000 3 H 4.190200 2.540169 0.000000 4 H 5.065140 4.582880 2.540169 0.000000 5 H 4.190200 5.065140 4.190200 2.540169 0.000000 6 H 2.540170 4.582880 5.065140 4.582880 2.540169 7 B 2.108968 3.598044 3.870276 3.598043 2.108968 8 B 2.108968 1.194864 2.108968 3.598043 3.870276 9 B 3.870275 3.598043 2.108968 1.194865 2.108968 10 N 1.009785 2.293071 3.353921 4.055355 3.353921 11 N 3.353921 2.293070 1.009785 2.293071 3.353922 12 N 3.353921 4.055355 3.353922 2.293071 1.009785 6 7 8 9 10 6 H 0.000000 7 B 1.194864 0.000000 8 B 3.598044 2.513314 0.000000 9 B 3.598043 2.513313 2.513313 0.000000 10 N 2.293071 1.430700 1.430700 2.860490 0.000000 11 N 4.055355 2.860491 1.430699 1.430700 2.441201 12 N 2.293070 1.430699 2.860491 1.430700 2.441201 11 12 11 N 0.000000 12 N 2.441202 0.000000 Stoichiometry B3H6N3 Framework group C3V[3SGV(BH2N)] Deg. of freedom 7 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419213 0.000000 2 1 0 2.291440 1.322963 0.000000 3 1 0 2.095100 -1.209607 0.000000 4 1 0 0.000000 -2.645927 0.000000 5 1 0 -2.095100 -1.209607 0.000000 6 1 0 -2.291440 1.322963 0.000000 7 5 0 -1.256657 0.725531 0.000000 8 5 0 1.256657 0.725531 0.000000 9 5 0 0.000000 -1.451062 0.000000 10 7 0 0.000000 1.409428 0.000000 11 7 0 1.220600 -0.704714 0.000000 12 7 0 -1.220600 -0.704714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683137 5.2683137 2.6341569 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7410192644 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= 4.15D-03 NBF= 70 50 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 70 50 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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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=39634530. 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) = -242.684582046 A.U. after 11 cycles NFock= 11 Conv=0.44D-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=39574835. 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 3.45D+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= 6.30D+00 6.92D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.78D-01 9.86D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.35D-03 1.28D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 4.39D-05 1.52D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 2.29D-07 7.94D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.82D-10 2.68D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 7.72D-13 1.54D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 1.48D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.28D-16 Solved reduced A of dimension 105 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) (A1) (E) (E) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (E) (E) (A1) (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 -- -14.31546 -14.31546 -14.31545 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88849 -0.83509 -0.83509 -0.55128 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43396 -0.43396 -0.43196 Alpha occ. eigenvalues -- -0.38651 -0.36128 -0.31997 -0.31997 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08954 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16905 0.19642 0.19642 0.24250 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28711 0.34565 0.34565 Alpha virt. eigenvalues -- 0.42110 0.45494 0.45494 0.47914 0.47914 Alpha virt. eigenvalues -- 0.50083 0.55300 0.55300 0.63675 0.67008 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79021 0.79021 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88025 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02091 1.07226 1.07226 1.09348 Alpha virt. eigenvalues -- 1.11073 1.12910 1.20953 1.20953 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30860 1.30860 1.31039 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49855 1.66268 1.74470 1.74470 Alpha virt. eigenvalues -- 1.80260 1.80260 1.84790 1.84790 1.91395 Alpha virt. eigenvalues -- 1.93276 1.93276 1.98904 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29920 2.32520 2.33066 2.33066 2.34737 Alpha virt. eigenvalues -- 2.34737 2.35648 2.37691 2.37691 2.44111 Alpha virt. eigenvalues -- 2.47238 2.49624 2.49624 2.59833 2.59833 Alpha virt. eigenvalues -- 2.71115 2.71115 2.73521 2.90057 2.90057 Alpha virt. eigenvalues -- 2.90131 3.11313 3.14826 3.14826 3.15239 Alpha virt. eigenvalues -- 3.44222 3.44222 3.56563 3.62910 3.62910 Alpha virt. eigenvalues -- 4.02020 4.16611 4.16611 4.31310 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -14.31546 -14.31546 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00017 0.00014 -0.00022 0.00000 2 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 3 3PX -0.00001 0.00000 0.00000 0.00000 -0.00056 4 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX 0.00001 0.00001 0.00002 0.00001 0.00010 9 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00022 -0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX 0.00007 -0.00004 0.00003 -0.00021 0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 17 2S 0.00000 0.00000 0.00006 0.00411 0.00000 18 3PX -0.00001 0.00000 0.00000 0.00000 -0.00009 19 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00002 22 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX 0.00007 0.00004 -0.00003 0.00021 0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 28 3PX 0.00001 -0.00001 -0.00002 -0.00001 0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX -0.00001 0.00028 0.00025 0.00139 0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX 0.00002 -0.00022 -0.00007 0.00490 -0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00168 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 47 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00105 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00198 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00168 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX 0.00048 0.00000 0.00000 0.00000 0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00124 -0.00199 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 111 3S -0.00109 -0.00397 0.00000 0.00000 0.00031 112 3PX -0.00397 -0.00415 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06025 107 2S -0.02569 0.38290 108 2PX 0.00000 0.00000 0.50629 109 2PY 0.00000 0.00000 0.00000 0.53797 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57227 111 3S -0.03115 0.30358 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11309 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41252 112 3PX 0.00000 0.09582 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32854 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52085 2 2S 0.20151 3 3PX 0.00600 4 3PY 0.01428 5 3PZ 0.00699 6 2 H 1S 0.52877 7 2S 0.55184 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52085 12 2S 0.20151 13 3PX 0.01221 14 3PY 0.00807 15 3PZ 0.00699 16 4 H 1S 0.52877 17 2S 0.55184 18 3PX 0.00042 19 3PY 0.00513 20 3PZ 0.00052 21 5 H 1S 0.52085 22 2S 0.20151 23 3PX 0.01221 24 3PY 0.00807 25 3PZ 0.00699 26 6 H 1S 0.52877 27 2S 0.55184 28 3PX 0.00395 29 3PY 0.00160 30 3PZ 0.00052 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.63448 34 2PY 0.61128 35 2PZ 0.25163 36 3S 0.24550 37 3PX 0.09910 38 3PY 0.05925 39 3PZ 0.16727 40 4XX 0.02597 41 4YY 0.02926 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63448 49 2PY 0.61128 50 2PZ 0.25163 51 3S 0.24550 52 3PX 0.09910 53 3PY 0.05925 54 3PZ 0.16727 55 4XX 0.02597 56 4YY 0.02926 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.59968 64 2PY 0.64608 65 2PZ 0.25163 66 3S 0.24550 67 3PX 0.03933 68 3PY 0.11902 69 3PZ 0.16727 70 4XX 0.02926 71 4YY 0.02268 72 4ZZ -0.02133 73 4XY 0.03307 74 4XZ 0.01631 75 4YZ 0.00549 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88741 79 2PY 0.80674 80 2PZ 0.86380 81 3S 0.79868 82 3PX 0.33531 83 3PY 0.35009 84 3PZ 0.68629 85 4XX -0.00295 86 4YY -0.00372 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00055 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.82691 94 2PY 0.86724 95 2PZ 0.86380 96 3S 0.79868 97 3PX 0.34639 98 3PY 0.33900 99 3PZ 0.68629 100 4XX -0.00543 101 4YY -0.00504 102 4ZZ -0.01870 103 4XY 0.00683 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.82691 109 2PY 0.86724 110 2PZ 0.86380 111 3S 0.79868 112 3PX 0.34639 113 3PY 0.33900 114 3PZ 0.68629 115 4XX -0.00543 116 4YY -0.00504 117 4ZZ -0.01870 118 4XY 0.00683 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455334 -0.003444 -0.000108 0.000008 -0.000108 -0.003444 2 H -0.003444 0.779530 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000108 -0.003444 0.455334 -0.003444 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779530 -0.003444 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003444 0.455334 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779530 7 B -0.030040 0.002905 0.000832 0.002905 -0.030040 0.383123 8 B -0.030040 0.383123 -0.030040 0.002905 0.000832 0.002905 9 B 0.000832 0.002905 -0.030040 0.383123 -0.030040 0.002905 10 N 0.356160 -0.037318 0.002243 -0.000062 0.002243 -0.037318 11 N 0.002243 -0.037318 0.356160 -0.037318 0.002243 -0.000062 12 N 0.002243 -0.000062 0.002243 -0.037318 0.356160 -0.037318 7 8 9 10 11 12 1 H -0.030040 -0.030040 0.000832 0.356160 0.002243 0.002243 2 H 0.002905 0.383123 0.002905 -0.037318 -0.037318 -0.000062 3 H 0.000832 -0.030040 -0.030040 0.002243 0.356160 0.002243 4 H 0.002905 0.002905 0.383123 -0.000062 -0.037318 -0.037318 5 H -0.030040 0.000832 -0.030040 0.002243 0.002243 0.356160 6 H 0.383123 0.002905 0.002905 -0.037318 -0.000062 -0.037318 7 B 3.477638 -0.009042 -0.009042 0.460177 -0.017036 0.460177 8 B -0.009042 3.477638 -0.009042 0.460177 0.460177 -0.017036 9 B -0.009042 -0.009042 3.477638 -0.017036 0.460177 0.460177 10 N 0.460177 0.460177 -0.017036 6.335172 -0.026659 -0.026659 11 N -0.017036 0.460177 0.460177 -0.026659 6.335172 -0.026659 12 N 0.460177 -0.017036 0.460177 -0.026659 -0.026659 6.335172 Mulliken charges: 1 1 H 0.250365 2 H -0.086689 3 H 0.250365 4 H -0.086689 5 H 0.250365 6 H -0.086689 7 B 0.307444 8 B 0.307444 9 B 0.307444 10 N -0.471120 11 N -0.471120 12 N -0.471120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220755 8 B 0.220755 9 B 0.220755 10 N -0.220755 11 N -0.220755 12 N -0.220755 APT charges: 1 1 H 0.188817 2 H -0.206358 3 H 0.188809 4 H -0.206352 5 H 0.188809 6 H -0.206358 7 B 0.837977 8 B 0.837977 9 B 0.837971 10 N -0.820486 11 N -0.820440 12 N -0.820440 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631620 8 B 0.631620 9 B 0.631619 10 N -0.631669 11 N -0.631632 12 N -0.631632 Electronic spatial extent (au): = 476.2666 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= -33.2421 YY= -33.2421 ZZ= -36.8216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1932 YY= 1.1932 ZZ= -2.3863 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3868 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3868 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8725 YYYY= -303.8725 ZZZZ= -36.6053 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2908 XXZZ= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410192644D+02 E-N=-9.594845896158D+02 KE= 2.403793558866D+02 Symmetry A' KE= 1.564920061453D+02 Symmetry A" KE= 8.388734974134D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -14.315457 21.954834 2 (E)--O -14.315457 21.954834 3 (A1)--O -14.315454 21.954766 4 (A1)--O -6.746795 10.796648 5 (E)--O -6.746787 10.794926 6 (E)--O -6.746787 10.794926 7 (A1)--O -0.888492 1.824963 8 (E)--O -0.835094 1.979178 9 (E)--O -0.835094 1.979178 10 (A1)--O -0.551277 1.276418 11 (E)--O -0.524543 1.473009 12 (E)--O -0.524543 1.473009 13 (E)--O -0.433959 1.481182 14 (E)--O -0.433959 1.481182 15 (A2)--O -0.431956 1.596543 16 (A1)--O -0.386511 0.902938 17 (A1)--O -0.361276 1.143140 18 (E)--O -0.319971 1.188571 19 (E)--O -0.319971 1.188571 20 (E)--O -0.275885 1.475432 21 (E)--O -0.275885 1.475432 22 (E)--V 0.024216 1.052961 23 (E)--V 0.024216 1.052961 24 (A1)--V 0.089536 1.039920 25 (E)--V 0.118238 1.085647 26 (E)--V 0.118238 1.085647 27 (A1)--V 0.124976 1.392503 28 (A1)--V 0.169049 1.092060 29 (E)--V 0.196424 1.111860 30 (E)--V 0.196424 1.111860 31 (A2)--V 0.242505 0.752782 32 (E)--V 0.271808 1.069805 33 (E)--V 0.271808 1.069805 34 (A1)--V 0.287109 1.027152 35 (E)--V 0.345651 1.607775 36 (E)--V 0.345651 1.607775 37 (A1)--V 0.421096 1.588610 38 (E)--V 0.454943 1.253653 39 (E)--V 0.454943 1.253653 40 (E)--V 0.479136 1.517019 41 (E)--V 0.479136 1.517019 42 (A1)--V 0.500829 1.391183 43 (E)--V 0.553002 2.132810 44 (E)--V 0.553002 2.132810 45 (A1)--V 0.636747 3.007725 46 (A2)--V 0.670084 2.913738 47 (E)--V 0.763919 2.073528 48 (E)--V 0.763919 2.073528 49 (E)--V 0.790205 2.857783 50 (E)--V 0.790205 2.857783 51 (E)--V 0.838020 2.552302 52 (E)--V 0.838020 2.552302 53 (A1)--V 0.874283 1.927466 54 (A1)--V 0.880255 2.876397 55 (A1)--V 0.884987 2.845984 56 (E)--V 0.889111 2.601969 57 (E)--V 0.889111 2.601969 58 (A2)--V 1.020911 2.261458 59 (E)--V 1.072258 2.407192 60 (E)--V 1.072258 2.407192 61 (A2)--V 1.093476 2.039131 62 (A1)--V 1.110733 2.632375 63 (A1)--V 1.129104 2.032658 64 (E)--V 1.209529 2.101073 65 (E)--V 1.209529 2.101073 66 (E)--V 1.247116 2.313036 67 (E)--V 1.247116 2.313036 68 (E)--V 1.308599 2.291385 69 (E)--V 1.308599 2.291385 70 (A1)--V 1.310394 2.176845 71 (E)--V 1.421699 2.745308 72 (E)--V 1.421699 2.745308 73 (A1)--V 1.498549 2.514595 74 (A2)--V 1.662682 3.325494 75 (E)--V 1.744698 3.159743 76 (E)--V 1.744698 3.159743 77 (E)--V 1.802605 3.023522 78 (E)--V 1.802605 3.023522 79 (E)--V 1.847903 2.817864 80 (E)--V 1.847903 2.817864 81 (A1)--V 1.913946 2.886330 82 (E)--V 1.932765 3.310184 83 (E)--V 1.932765 3.310184 84 (A1)--V 1.989039 3.270206 85 (E)--V 2.148716 3.311188 86 (E)--V 2.148716 3.311188 87 (A2)--V 2.299196 3.603890 88 (A1)--V 2.325204 3.124150 89 (E)--V 2.330661 3.547982 90 (E)--V 2.330661 3.547982 91 (E)--V 2.347365 3.141329 92 (E)--V 2.347365 3.141329 93 (A1)--V 2.356485 3.796260 94 (E)--V 2.376914 3.711407 95 (E)--V 2.376914 3.711407 96 (A2)--V 2.441110 3.419719 97 (A2)--V 2.472382 3.627274 98 (E)--V 2.496243 3.784144 99 (E)--V 2.496243 3.784144 100 (E)--V 2.598331 3.553841 101 (E)--V 2.598331 3.553841 102 (E)--V 2.711146 4.140288 103 (E)--V 2.711146 4.140288 104 (A1)--V 2.735210 3.729219 105 (E)--V 2.900574 4.501400 106 (E)--V 2.900574 4.501400 107 (A1)--V 2.901309 4.661101 108 (A2)--V 3.113134 4.563767 109 (E)--V 3.148264 4.609418 110 (E)--V 3.148264 4.609418 111 (A1)--V 3.152395 5.005769 112 (E)--V 3.442223 5.691982 113 (E)--V 3.442223 5.691982 114 (A1)--V 3.565629 6.696915 115 (E)--V 3.629097 7.637934 116 (E)--V 3.629097 7.637934 117 (A1)--V 4.020196 7.867132 118 (E)--V 4.166106 9.795286 119 (E)--V 4.166106 9.795286 120 (A1)--V 4.313095 8.870700 Total kinetic energy from orbitals= 2.403793558866D+02 Exact polarizability: 62.448 0.000 62.446 0.000 0.000 27.639 Approx polarizability: 84.831 0.000 84.831 0.000 0.000 40.289 ******************************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: Frequency analysis of Borazine 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 H 1 S Val( 1S) 0.56575 0.16523 2 H 1 S Ryd( 2S) 0.00101 0.62905 3 H 1 px Ryd( 2p) 0.00035 2.51063 4 H 1 py Ryd( 2p) 0.00053 3.09269 5 H 1 pz Ryd( 2p) 0.00039 2.26808 6 H 2 S Val( 1S) 1.07585 0.01002 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00032 2.82238 9 H 2 py Ryd( 2p) 0.00011 2.54047 10 H 2 pz Ryd( 2p) 0.00001 2.22601 11 H 3 S Val( 1S) 0.56575 0.16523 12 H 3 S Ryd( 2S) 0.00101 0.62905 13 H 3 px Ryd( 2p) 0.00049 2.94718 14 H 3 py Ryd( 2p) 0.00040 2.65615 15 H 3 pz Ryd( 2p) 0.00039 2.26808 16 H 4 S Val( 1S) 1.07585 0.01002 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.39951 19 H 4 py Ryd( 2p) 0.00042 2.96333 20 H 4 pz Ryd( 2p) 0.00001 2.22601 21 H 5 S Val( 1S) 0.56575 0.16523 22 H 5 S Ryd( 2S) 0.00101 0.62905 23 H 5 px Ryd( 2p) 0.00049 2.94718 24 H 5 py Ryd( 2p) 0.00040 2.65615 25 H 5 pz Ryd( 2p) 0.00039 2.26808 26 H 6 S Val( 1S) 1.07585 0.01002 27 H 6 S Ryd( 2S) 0.00025 0.73746 28 H 6 px Ryd( 2p) 0.00032 2.82238 29 H 6 py Ryd( 2p) 0.00011 2.54047 30 H 6 pz Ryd( 2p) 0.00001 2.22601 31 B 7 S Cor( 1S) 1.99917 -6.65183 32 B 7 S Val( 2S) 0.62942 0.07002 33 B 7 S Ryd( 3S) 0.00092 0.77009 34 B 7 S Ryd( 4S) 0.00018 3.14039 35 B 7 px Val( 2p) 0.68981 0.19765 36 B 7 px Ryd( 3p) 0.00365 0.57867 37 B 7 py Val( 2p) 0.54925 0.19359 38 B 7 py Ryd( 3p) 0.00445 0.49236 39 B 7 pz Val( 2p) 0.37016 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44326 41 B 7 dxy Ryd( 3d) 0.00150 2.20026 42 B 7 dxz Ryd( 3d) 0.00072 1.52593 43 B 7 dyz Ryd( 3d) 0.00102 1.56176 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90435 46 B 8 S Cor( 1S) 1.99917 -6.65183 47 B 8 S Val( 2S) 0.62942 0.07002 48 B 8 S Ryd( 3S) 0.00092 0.77009 49 B 8 S Ryd( 4S) 0.00018 3.14039 50 B 8 px Val( 2p) 0.68981 0.19765 51 B 8 px Ryd( 3p) 0.00365 0.57867 52 B 8 py Val( 2p) 0.54925 0.19359 53 B 8 py Ryd( 3p) 0.00445 0.49236 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44326 56 B 8 dxy Ryd( 3d) 0.00150 2.20026 57 B 8 dxz Ryd( 3d) 0.00072 1.52593 58 B 8 dyz Ryd( 3d) 0.00102 1.56176 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08651 60 B 8 dz2 Ryd( 3d) 0.00050 1.90435 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62942 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77009 64 B 9 S Ryd( 4S) 0.00018 3.14039 65 B 9 px Val( 2p) 0.47897 0.19156 66 B 9 px Ryd( 3p) 0.00486 0.44921 67 B 9 py Val( 2p) 0.76010 0.19968 68 B 9 py Ryd( 3p) 0.00325 0.62182 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44326 71 B 9 dxy Ryd( 3d) 0.00190 2.02964 72 B 9 dxz Ryd( 3d) 0.00117 1.57968 73 B 9 dyz Ryd( 3d) 0.00057 1.50802 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25713 75 B 9 dz2 Ryd( 3d) 0.00050 1.90435 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38328 -0.58957 78 N 10 S Ryd( 3S) 0.00034 1.59049 79 N 10 S Ryd( 4S) 0.00002 3.78971 80 N 10 px Val( 2p) 1.60171 -0.28164 81 N 10 px Ryd( 3p) 0.00094 1.15455 82 N 10 py Val( 2p) 1.48616 -0.22331 83 N 10 py Ryd( 3p) 0.00238 1.28101 84 N 10 pz Val( 2p) 1.62705 -0.22311 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54154 87 N 10 dxz Ryd( 3d) 0.00004 1.98332 88 N 10 dyz Ryd( 3d) 0.00007 1.94393 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73150 90 N 10 dz2 Ryd( 3d) 0.00040 2.36132 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38328 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59049 94 N 11 S Ryd( 4S) 0.00002 3.78971 95 N 11 px Val( 2p) 1.51505 -0.23789 96 N 11 px Ryd( 3p) 0.00202 1.24939 97 N 11 py Val( 2p) 1.57282 -0.26706 98 N 11 py Ryd( 3p) 0.00130 1.18617 99 N 11 pz Val( 2p) 1.62705 -0.22311 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68401 102 N 11 dxz Ryd( 3d) 0.00006 1.95378 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58903 105 N 11 dz2 Ryd( 3d) 0.00040 2.36132 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38328 -0.58957 108 N 12 S Ryd( 3S) 0.00034 1.59049 109 N 12 S Ryd( 4S) 0.00002 3.78971 110 N 12 px Val( 2p) 1.51505 -0.23789 111 N 12 px Ryd( 3p) 0.00202 1.24939 112 N 12 py Val( 2p) 1.57282 -0.26706 113 N 12 py Ryd( 3p) 0.00130 1.18617 114 N 12 pz Val( 2p) 1.62705 -0.22311 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68401 117 N 12 dxz Ryd( 3d) 0.00006 1.95378 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58903 120 N 12 dz2 Ryd( 3d) 0.00040 2.36132 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43196 0.00000 0.56575 0.00228 0.56804 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43196 0.00000 0.56575 0.00228 0.56804 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43196 0.00000 0.56575 0.00228 0.56804 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 B 7 0.74699 1.99917 2.23864 0.01520 4.25301 B 8 0.74699 1.99917 2.23864 0.01520 4.25301 B 9 0.74699 1.99917 2.23864 0.01520 4.25301 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) 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 40.69830 1.30170 6 12 0 3 3 3 0.03 2(2) 1.90 40.69830 1.30170 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28397 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 10 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4775 -0.0114 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 2. (1.98671) BD ( 1) H 2 - B 8 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 3. (1.98495) BD ( 1) H 3 - N 11 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4775 -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 4. (1.98671) BD ( 1) H 4 - B 9 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 5. (1.98495) BD ( 1) H 5 - N 12 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 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 6. (1.98671) BD ( 1) H 6 - B 7 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98439) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 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 10 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 9. (1.98439) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98439) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98439) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -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( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82090) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 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 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 13. (1.98439) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 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( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 14. (1.98439) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 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 12 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 0.0042 0.0019 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 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 8 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 9 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 10 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 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 21. (1.99943) CR ( 1) N 12 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. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.88( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0300 0.0173 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.88( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0346 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.88( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0300 0.0173 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.12%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0349 0.7744 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) RY*( 2) B 7 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 0.0068 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 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 49. (0.00072) RY*( 4) B 7 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1595 0.0307 50. (0.00042) RY*( 5) B 7 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 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0135 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7959 0.0000 0.5149 -0.3186 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.12%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 -0.0349 -0.7744 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 57. (0.00272) RY*( 2) B 8 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 -0.0068 0.0000 0.0000 0.0117 0.0000 58. (0.00202) RY*( 3) B 8 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 0.8696 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1595 0.0307 60. (0.00042) RY*( 5) B 8 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 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7959 0.0000 -0.5333 -0.2866 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0299 0.0000 0.0000 0.0403 0.8942 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 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 69. (0.00072) RY*( 4) B 9 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0307 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0183 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.34%)d 0.58( 36.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7959 0.0000 0.0184 0.6052 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.78%)d 1.72( 63.22%) 74. (0.00000) RY*( 9) B 9 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.74%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0001 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8797 0.1931 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3795 -0.2088 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 84. (0.00001) RY*( 9) N 10 s( 13.25%)p 0.54( 7.21%)d 6.00( 79.54%) 85. (0.00001) RY*(10) N 10 s( 5.33%)p 0.01( 0.04%)d17.75( 94.63%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0183 0.0034 0.8329 -0.0020 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0001 87. (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 88. (0.00010) RY*( 3) N 11 s( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8797 0.1931 0.0044 0.0295 -0.0025 -0.0171 0.0000 0.0000 -0.3287 0.0000 0.0000 0.1898 -0.2088 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 94. (0.00001) RY*( 9) N 11 s( 13.29%)p 0.54( 7.22%)d 5.98( 79.49%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0183 -0.0034 -0.8329 -0.0020 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0001 97. (0.00095) RY*( 2) N 12 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 98. (0.00010) RY*( 3) N 12 s( 81.12%)p 0.00( 0.12%)d 0.23( 18.76%) 0.0000 -0.0044 0.8797 0.1931 -0.0044 -0.0295 -0.0025 -0.0171 0.0000 0.0000 0.3287 0.0000 0.0000 0.1898 -0.2088 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 104. (0.00001) RY*( 9) N 12 s( 13.29%)p 0.54( 7.22%)d 5.98( 79.49%) 105. (0.00001) RY*(10) N 12 s( 5.28%)p 0.01( 0.03%)d17.95( 94.69%) 106. (0.01234) BD*( 1) H 1 - N 10 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4775 -0.0114 0.0006 0.0000 0.0000 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 107. (0.00613) BD*( 1) H 2 - B 8 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 108. (0.01234) BD*( 1) H 3 - N 11 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4775 -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 109. (0.00613) BD*( 1) H 4 - B 9 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 0.0000 0.0000 0.7898 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 110. (0.01234) BD*( 1) H 5 - N 12 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 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 111. (0.00613) BD*( 1) H 6 - B 7 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3378 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 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 10 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 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0610 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3378 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -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( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0610 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17642) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 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 -0.0606 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 -0.0037 0.0027 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4321 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( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 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 12 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 0.0042 0.0019 0.0000 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 ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 8 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 8 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 8 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 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) H 1 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 1. BD ( 1) H 1 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 2. BD ( 1) H 2 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 3. BD ( 1) H 3 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 4. BD ( 1) H 4 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 5. BD ( 1) H 5 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 5. BD ( 1) H 5 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 6. BD ( 1) H 6 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 12 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /106. BD*( 1) H 1 - N 10 1.64 1.18 0.039 10. BD ( 1) B 8 - N 10 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.63 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 11 /106. BD*( 1) H 1 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 11. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 12. BD ( 2) B 8 - N 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.00 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /110. BD*( 1) H 5 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /106. BD*( 1) H 1 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /108. BD*( 1) H 3 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /110. BD*( 1) H 5 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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) H 1 - N 10 1.98495 -0.61476 114(v),116(v),112(g),115(g) 46(v),56(v) 2. BD ( 1) H 2 - B 8 1.98671 -0.40397 112(v),118(v),76(v),86(v) 3. BD ( 1) H 3 - N 11 1.98495 -0.61476 115(v),119(v),116(g),118(g) 56(v),66(v) 4. BD ( 1) H 4 - B 9 1.98671 -0.40397 114(v),116(v),86(v),96(v) 5. BD ( 1) H 5 - N 12 1.98495 -0.61476 112(v),118(v),114(g),119(g) 46(v),66(v) 6. BD ( 1) H 6 - B 7 1.98671 -0.40397 115(v),119(v),76(v),96(v) 7. BD ( 1) B 7 - N 10 1.98439 -0.68869 115(g),110(v),106(g),107(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27137 117(v),62(v),58(v),23(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98439 -0.68869 119(g),106(v),110(g),109(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98439 -0.68869 112(g),108(v),106(g),111(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98439 -0.68869 118(g),106(v),108(g),109(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82090 -0.27137 120(v),72(v),68(v),31(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98439 -0.68869 116(g),110(v),108(g),107(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98439 -0.68869 114(g),108(v),110(g),111(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27137 113(v),52(v),48(v),39(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),119(v),106(v),110(v) 17. CR ( 1) B 8 1.99917 -6.65246 112(v),118(v),106(v),108(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),108(v),110(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00102 0.69920 23. RY*( 2) H 1 0.00039 2.26808 24. RY*( 3) H 1 0.00035 2.51063 25. RY*( 4) H 1 0.00001 3.01229 26. RY*( 1) H 2 0.00026 0.73511 27. RY*( 2) H 2 0.00001 2.82221 28. RY*( 3) H 2 0.00001 2.54030 29. RY*( 4) H 2 0.00001 2.22601 30. RY*( 1) H 3 0.00102 0.69920 31. RY*( 2) H 3 0.00039 2.26808 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01229 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.39951 36. RY*( 3) H 4 0.00001 2.96299 37. RY*( 4) H 4 0.00001 2.22601 38. RY*( 1) H 5 0.00102 0.69920 39. RY*( 2) H 5 0.00039 2.26808 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01229 42. RY*( 1) H 6 0.00026 0.73511 43. RY*( 2) H 6 0.00001 2.82221 44. RY*( 3) H 6 0.00001 2.54030 45. RY*( 4) H 6 0.00001 2.22601 46. RY*( 1) B 7 0.00332 0.91839 47. RY*( 2) B 7 0.00272 0.42623 48. RY*( 3) B 7 0.00202 1.57567 49. RY*( 4) B 7 0.00072 0.92296 50. RY*( 5) B 7 0.00042 2.00893 51. RY*( 6) B 7 0.00021 2.78010 52. RY*( 7) B 7 0.00012 0.80957 53. RY*( 8) B 7 0.00000 2.16661 54. RY*( 9) B 7 0.00000 1.14514 55. RY*( 10) B 7 0.00001 1.89142 56. RY*( 1) B 8 0.00332 0.91839 57. RY*( 2) B 8 0.00272 0.42623 58. RY*( 3) B 8 0.00202 1.57567 59. RY*( 4) B 8 0.00072 0.92296 60. RY*( 5) B 8 0.00042 2.00893 61. RY*( 6) B 8 0.00021 2.78010 62. RY*( 7) B 8 0.00012 0.80957 63. RY*( 8) B 8 0.00000 2.16661 64. RY*( 9) B 8 0.00000 1.14514 65. RY*( 10) B 8 0.00001 1.89142 66. RY*( 1) B 9 0.00332 0.91839 67. RY*( 2) B 9 0.00272 0.42623 68. RY*( 3) B 9 0.00202 1.57567 69. RY*( 4) B 9 0.00072 0.92296 70. RY*( 5) B 9 0.00042 2.00893 71. RY*( 6) B 9 0.00021 2.78010 72. RY*( 7) B 9 0.00012 0.80957 73. RY*( 8) B 9 0.00000 1.14514 74. RY*( 9) B 9 0.00000 2.16896 75. RY*( 10) B 9 0.00001 1.88908 76. RY*( 1) N 10 0.00156 1.47223 77. RY*( 2) N 10 0.00095 1.19041 78. RY*( 3) N 10 0.00010 2.12753 79. RY*( 4) N 10 0.00009 1.25336 80. RY*( 5) N 10 0.00004 1.98328 81. RY*( 6) N 10 0.00003 2.50489 82. RY*( 7) N 10 0.00002 3.43752 83. RY*( 8) N 10 0.00000 1.51058 84. RY*( 9) N 10 0.00001 2.49536 85. RY*( 10) N 10 0.00001 2.22064 86. RY*( 1) N 11 0.00156 1.47223 87. RY*( 2) N 11 0.00095 1.19041 88. RY*( 3) N 11 0.00010 2.12753 89. RY*( 4) N 11 0.00009 1.25336 90. RY*( 5) N 11 0.00004 1.98328 91. RY*( 6) N 11 0.00003 2.50489 92. RY*( 7) N 11 0.00002 3.44101 93. RY*( 8) N 11 0.00000 1.51058 94. RY*( 9) N 11 0.00001 2.49065 95. RY*( 10) N 11 0.00001 2.22186 96. RY*( 1) N 12 0.00156 1.47223 97. RY*( 2) N 12 0.00095 1.19041 98. RY*( 3) N 12 0.00010 2.12753 99. RY*( 4) N 12 0.00009 1.25336 100. RY*( 5) N 12 0.00004 1.98328 101. RY*( 6) N 12 0.00003 2.50489 102. RY*( 7) N 12 0.00002 3.44101 103. RY*( 8) N 12 0.00000 1.51058 104. RY*( 9) N 12 0.00001 2.49065 105. RY*( 10) N 12 0.00001 2.22186 106. BD*( 1) H 1 - N 10 0.01234 0.49131 107. BD*( 1) H 2 - B 8 0.00613 0.50982 108. BD*( 1) H 3 - N 11 0.01234 0.49131 109. BD*( 1) H 4 - B 9 0.00613 0.50982 110. BD*( 1) H 5 - N 12 0.01234 0.49131 111. BD*( 1) H 6 - B 7 0.00613 0.50982 112. BD*( 1) B 7 - N 10 0.01539 0.50519 113. BD*( 2) B 7 - N 10 0.17642 0.06322 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50519 115. BD*( 1) B 8 - N 10 0.01539 0.50519 116. BD*( 1) B 8 - N 11 0.01539 0.50519 117. BD*( 2) B 8 - N 11 0.17642 0.06322 120(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50519 119. BD*( 1) B 9 - N 12 0.01539 0.50519 120. BD*( 2) B 9 - N 12 0.17642 0.06322 117(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 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 --- -12.2781 -12.1074 -8.6374 -0.0099 -0.0086 0.0754 Low frequencies --- 289.0994 289.1102 403.8930 Diagonal vibrational polarizability: 7.3627405 7.3616832 14.1722601 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 A1 Frequencies -- 289.0993 289.1101 403.8930 Red. masses -- 2.9279 2.9279 1.9258 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.7879 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.08 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.64 0.00 0.00 -0.27 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 0.53 7 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 8 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 10 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 11 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 12 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 4 5 6 E E E Frequencies -- 524.8218 524.8243 709.1846 Red. masses -- 6.4517 6.4517 1.1572 Frc consts -- 1.0470 1.0470 0.3429 IR Inten -- 0.6379 0.6386 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.36 0.00 -0.18 0.01 0.00 0.00 0.00 0.75 2 1 0.06 0.28 0.00 0.33 0.04 0.00 0.00 0.00 0.02 3 1 0.07 -0.22 0.00 -0.32 0.09 0.00 0.00 0.00 -0.62 4 1 0.01 0.36 0.00 0.25 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.09 -0.23 0.00 -0.31 -0.07 0.00 0.00 0.00 -0.13 6 1 -0.03 0.28 0.00 0.33 -0.05 0.00 0.00 0.00 0.10 7 5 -0.21 -0.01 0.00 0.24 -0.21 0.00 0.00 0.00 -0.04 8 5 0.22 0.00 0.00 0.23 0.21 0.00 0.00 0.00 -0.01 9 5 0.00 0.36 0.00 -0.13 -0.01 0.00 0.00 0.00 0.05 10 7 0.01 -0.37 0.00 0.18 0.01 0.00 0.00 0.00 -0.07 11 7 0.23 0.05 0.00 -0.24 0.23 0.00 0.00 0.00 0.06 12 7 -0.24 0.04 0.00 -0.22 -0.24 0.00 0.00 0.00 0.01 7 8 9 E A1 A1 Frequencies -- 709.1855 731.3377 864.3304 Red. masses -- 1.1572 1.2625 7.4068 Frc consts -- 0.3429 0.3979 3.2602 IR Inten -- 0.0000 59.9120 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.28 0.00 0.00 0.56 0.00 0.41 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.02 0.01 0.00 3 1 0.00 0.00 -0.51 0.00 0.00 0.56 0.36 -0.21 0.00 4 1 0.00 0.00 0.05 0.00 0.00 0.08 0.00 -0.02 0.00 5 1 0.00 0.00 0.79 0.00 0.00 0.56 -0.36 -0.21 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 7 5 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E E A1 Frequencies -- 927.5525 927.5533 936.8429 Red. masses -- 1.4792 1.4792 1.4548 Frc consts -- 0.7498 0.7498 0.7523 IR Inten -- 0.0000 0.0000 235.9125 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.28 2 1 0.00 0.00 -0.25 0.00 0.00 0.73 0.00 0.00 0.49 3 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.28 4 1 0.00 0.00 -0.51 0.00 0.00 -0.59 0.00 0.00 0.49 5 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.28 6 1 0.00 0.00 0.76 0.00 0.00 -0.15 0.00 0.00 0.49 7 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 8 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 9 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.3435 944.3465 944.8035 Red. masses -- 1.6469 1.6468 5.7235 Frc consts -- 0.8653 0.8653 3.0102 IR Inten -- 0.0044 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.04 0.00 0.12 -0.09 0.00 0.00 -0.01 0.00 2 1 0.20 -0.52 0.00 -0.31 0.32 0.00 -0.37 -0.20 0.00 3 1 -0.06 0.09 0.00 0.17 0.27 0.00 -0.01 0.01 0.00 4 1 0.65 0.05 0.00 0.26 -0.13 0.00 0.00 0.42 0.00 5 1 0.08 -0.25 0.00 -0.16 0.13 0.00 0.01 0.01 0.00 6 1 -0.07 0.15 0.00 0.36 0.59 0.00 0.37 -0.21 0.00 7 5 -0.10 0.08 0.00 0.07 0.09 0.00 0.34 -0.20 0.00 8 5 -0.03 -0.12 0.00 -0.12 0.01 0.00 -0.34 -0.20 0.00 9 5 0.10 0.05 0.00 0.04 -0.12 0.00 0.00 0.40 0.00 10 7 0.04 0.03 0.00 0.02 -0.08 0.00 0.00 0.01 0.00 11 7 -0.07 0.05 0.00 0.03 0.04 0.00 0.01 0.00 0.00 12 7 -0.03 -0.06 0.00 -0.08 -0.01 0.00 -0.01 0.00 0.00 16 17 18 A2 E E Frequencies -- 1051.6601 1080.5142 1080.5164 Red. masses -- 1.0305 1.2599 1.2599 Frc consts -- 0.6715 0.8667 0.8667 IR Inten -- 0.0000 0.1969 0.1968 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.00 0.00 0.62 0.00 0.00 -0.05 -0.04 0.00 2 1 -0.25 0.43 0.00 -0.15 0.17 0.00 0.21 -0.42 0.00 3 1 -0.15 -0.26 0.00 0.15 0.32 0.00 0.27 0.43 0.00 4 1 0.49 0.00 0.00 -0.52 0.00 0.00 0.04 -0.05 0.00 5 1 -0.15 0.26 0.00 0.10 -0.25 0.00 -0.29 0.47 0.00 6 1 -0.25 -0.43 0.00 -0.18 -0.23 0.00 -0.19 -0.38 0.00 7 5 0.00 0.01 0.00 -0.04 0.01 0.00 0.02 -0.03 0.00 8 5 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.10 0.00 0.00 -0.01 -0.04 0.00 11 7 -0.01 -0.02 0.00 0.00 0.06 0.00 0.06 0.06 0.00 12 7 -0.01 0.02 0.00 -0.01 -0.05 0.00 -0.06 0.07 0.00 19 20 21 A2 A2 E Frequencies -- 1244.9631 1314.0549 1399.9998 Red. masses -- 4.3549 1.4668 1.9482 Frc consts -- 3.9769 1.4923 2.2498 IR Inten -- 0.0000 0.0000 11.0866 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.00 0.00 0.51 0.00 0.00 0.60 -0.02 0.00 2 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.23 0.00 3 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.17 0.12 0.00 4 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.46 -0.02 0.00 5 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.26 -0.32 0.00 6 1 0.14 0.25 0.00 0.12 0.21 0.00 0.16 0.08 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 -0.09 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.02 0.15 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.03 0.07 0.00 22 23 24 E E E Frequencies -- 1400.0100 1492.0099 1492.0105 Red. masses -- 1.9482 4.2236 4.2238 Frc consts -- 2.2498 5.5396 5.5398 IR Inten -- 11.0750 493.8111 493.7684 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.09 0.00 0.61 -0.01 0.00 -0.06 -0.09 0.00 2 1 -0.11 0.34 0.00 0.11 0.18 0.00 0.18 -0.15 0.00 3 1 0.27 0.52 0.00 0.11 0.35 0.00 0.29 0.40 0.00 4 1 0.10 0.10 0.00 -0.25 0.02 0.00 0.03 0.20 0.00 5 1 -0.18 0.42 0.00 0.05 -0.26 0.00 -0.31 0.46 0.00 6 1 0.19 0.40 0.00 0.07 -0.21 0.00 -0.20 -0.12 0.00 7 5 -0.12 -0.16 0.00 0.20 0.06 0.00 0.02 0.24 0.00 8 5 0.12 -0.11 0.00 0.19 -0.02 0.00 -0.06 0.24 0.00 9 5 -0.04 0.07 0.00 0.26 0.02 0.00 -0.03 0.17 0.00 10 7 -0.01 0.08 0.00 -0.28 -0.01 0.00 0.03 -0.09 0.00 11 7 -0.06 -0.05 0.00 -0.15 -0.11 0.00 -0.07 -0.23 0.00 12 7 0.07 -0.02 0.00 -0.13 0.06 0.00 0.10 -0.24 0.00 25 26 27 E E A1 Frequencies -- 2641.5196 2641.5214 2651.4348 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5168 4.5168 4.5601 IR Inten -- 283.4940 283.4261 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.66 0.38 0.00 0.25 0.14 0.00 -0.50 -0.29 0.00 3 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 5 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 0.54 -0.32 0.00 -0.45 0.26 0.00 0.50 -0.29 0.00 7 5 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 8 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1 E E Frequencies -- 3640.6942 3642.5202 3642.5202 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4092 8.4123 8.4123 IR Inten -- 0.0000 39.6336 39.6292 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.58 0.00 0.00 -0.09 0.00 0.00 0.81 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.50 -0.29 0.00 0.64 -0.37 0.00 -0.29 0.16 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.50 -0.29 0.00 0.57 0.33 0.00 0.42 0.24 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 11 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.02 -0.01 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.56525 342.56525 685.13050 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26831 5.26831 2.63416 Zero-point vibrational energy 245755.9 (Joules/Mol) 58.73707 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.95 415.96 581.11 755.10 755.10 (Kelvin) 1020.36 1020.36 1052.23 1243.58 1334.54 1334.54 1347.91 1358.70 1358.70 1359.36 1513.10 1554.62 1554.62 1791.22 1890.63 2014.28 2014.30 2146.67 2146.67 3800.55 3800.56 3814.82 5238.14 5240.77 5240.77 Zero-point correction= 0.093603 (Hartree/Particle) Thermal correction to Energy= 0.098817 Thermal correction to Enthalpy= 0.099762 Thermal correction to Gibbs Free Energy= 0.066512 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584820 Sum of electronic and thermal Free Energies= -242.618070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.009 20.456 69.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 23.706 Vibrational 60.231 14.494 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 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 0.255002D-30 -30.593457 -70.444038 Total V=0 0.289109D+13 12.461062 28.692656 Vib (Bot) 0.262621D-42 -42.580671 -98.045618 Vib (Bot) 1 0.661804D+00 -0.179270 -0.412785 Vib (Bot) 2 0.661776D+00 -0.179289 -0.412829 Vib (Bot) 3 0.440035D+00 -0.356513 -0.820901 Vib (Bot) 4 0.306197D+00 -0.513998 -1.183525 Vib (Bot) 5 0.306195D+00 -0.514002 -1.183532 Vib (V=0) 0.297748D+01 0.473849 1.091077 Vib (V=0) 1 0.132945D+01 0.123672 0.284764 Vib (V=0) 2 0.132943D+01 0.123664 0.284747 Vib (V=0) 3 0.116606D+01 0.066719 0.153627 Vib (V=0) 4 0.108631D+01 0.035953 0.082785 Vib (V=0) 5 0.108631D+01 0.035952 0.082784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.338341D+05 4.529355 10.429226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000064222 0.000000000 2 1 0.000103956 0.000060019 0.000000000 3 1 -0.000055618 0.000032111 0.000000000 4 1 0.000000000 -0.000120038 0.000000000 5 1 0.000055618 0.000032111 0.000000000 6 1 -0.000103956 0.000060019 0.000000000 7 5 0.000271482 -0.000156740 0.000000000 8 5 -0.000271482 -0.000156740 0.000000000 9 5 0.000000000 0.000313480 0.000000000 10 7 0.000000000 0.000082227 0.000000000 11 7 0.000071211 -0.000041114 0.000000000 12 7 -0.000071211 -0.000041114 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313480 RMS 0.000101474 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 0.01374 0.02647 0.03928 Eigenvalues --- 0.03928 0.04348 0.04710 0.04710 0.05459 Eigenvalues --- 0.05459 0.08136 0.08136 0.13846 0.16558 Eigenvalues --- 0.16558 0.17009 0.17464 0.22364 0.32878 Eigenvalues --- 0.32878 0.59995 0.59996 0.71565 0.74171 Eigenvalues --- 0.99781 0.99782 1.15079 1.15079 1.15326 Angle between quadratic step and forces= 19.09 degrees. ClnCor: largest displacement from symmetrization is 8.01D-09 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.93D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 4.57165 -0.00006 0.00000 -0.00010 -0.00010 4.57155 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 4.33019 0.00010 0.00000 0.00002 0.00002 4.33021 Y2 2.50004 0.00006 0.00000 0.00001 0.00001 2.50005 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.95917 -0.00006 0.00000 -0.00009 -0.00009 3.95908 Y3 -2.28583 0.00003 0.00000 0.00005 0.00005 -2.28577 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -5.00008 -0.00012 0.00000 -0.00002 -0.00002 -5.00010 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.95917 0.00006 0.00000 0.00009 0.00009 -3.95908 Y5 -2.28583 0.00003 0.00000 0.00005 0.00005 -2.28577 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -4.33019 -0.00010 0.00000 -0.00002 -0.00002 -4.33021 Y6 2.50004 0.00006 0.00000 0.00001 0.00001 2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37474 0.00027 0.00000 0.00044 0.00044 -2.37430 Y7 1.37106 -0.00016 0.00000 -0.00026 -0.00026 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37474 -0.00027 0.00000 -0.00044 -0.00044 2.37430 Y8 1.37106 -0.00016 0.00000 -0.00026 -0.00026 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74211 0.00031 0.00000 0.00051 0.00051 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66343 0.00008 0.00000 0.00006 0.00006 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30660 0.00007 0.00000 0.00005 0.00005 2.30665 Y11 -1.33172 -0.00004 0.00000 -0.00003 -0.00003 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30660 -0.00007 0.00000 -0.00005 -0.00005 -2.30665 Y12 -1.33172 -0.00004 0.00000 -0.00003 -0.00003 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.613938D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|B3H6N3|NJ916|23- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Frequency analysis of Borazine||0,1|H,0.,2.419213,0.|H,2.2914398038,1. 3229633399,0.|H,2.0950999564,-1.2096065714,0.|H,0.,-2.6459268227,0.|H, -2.0950999564,-1.2096065714,0.|H,-2.2914398038,1.3229633399,0.|B,-1.25 66569092,0.7255311572,0.|B,1.2566569092,0.7255311572,0.|B,0.,-1.451062 4573,0.|N,0.,1.409428,0.|N,1.220600494,-0.7047140714,0.|N,-1.220600494 ,-0.7047140714,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-242.684582| RMSD=4.393e-009|RMSF=1.015e-004|ZeroPoint=0.0936035|Thermal=0.0988175| Dipole=0.,0.,0.|DipoleDeriv=0.1819946,0.,0.,0.,0.1271106,0.,0.,0.,0.25 73466,-0.3053453,-0.1008052,0.,-0.1008086,-0.1888503,0.,0.,0.,-0.12487 76,0.1408269,0.0237772,0.,0.0237554,0.168269,0.,0.,0.,0.2573304,-0.130 6609,-0.0000193,0.,-0.000021,-0.3635259,0.,0.,0.,-0.1248686,0.1408269, 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 15:25:21 2018.