Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. 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 10-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smn216\Desktop\2nd yr comp labs\Aromaticity project\SM N_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; ------------------ Borazine Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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. H 0. 2.41921 0. B -1.25666 0.72553 0. B 0. -1.45106 0. B 1.25666 0.72553 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 -2.291440 1.322963 0.000000 2 1 0 -2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645927 0.000000 4 1 0 2.095100 -1.209607 0.000000 5 1 0 2.291440 1.322963 0.000000 6 1 0 0.000000 2.419214 0.000000 7 5 0 -1.256657 0.725531 0.000000 8 5 0 0.000000 -1.451063 0.000000 9 5 0 1.256657 0.725531 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 2.540169 0.000000 3 H 4.582880 2.540169 0.000000 4 H 5.065140 4.190200 2.540169 0.000000 5 H 4.582880 5.065140 4.582880 2.540169 0.000000 6 H 2.540170 4.190201 5.065141 4.190201 2.540170 7 B 1.194864 2.108968 3.598043 3.870276 3.598044 8 B 3.598044 2.108968 1.194864 2.108968 3.598044 9 B 3.598044 3.870276 3.598043 2.108968 1.194864 10 N 2.293071 3.353921 4.055355 3.353921 2.293071 11 N 4.055355 3.353922 2.293071 1.009785 2.293070 12 N 2.293070 1.009785 2.293071 3.353922 4.055355 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870277 2.513314 0.000000 9 B 2.108969 2.513314 2.513314 0.000000 10 N 1.009786 1.430700 2.860491 1.430700 0.000000 11 N 3.353922 2.860491 1.430700 1.430699 2.441201 12 N 3.353922 1.430699 1.430700 2.860491 2.441201 11 12 11 N 0.000000 12 N 2.441202 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 1 0 -2.291440 1.322963 0.000000 2 1 0 -2.095100 -1.209607 0.000000 3 1 0 0.000000 -2.645927 0.000000 4 1 0 2.095100 -1.209607 0.000000 5 1 0 2.291440 1.322963 0.000000 6 1 0 0.000000 2.419213 0.000000 7 5 0 -1.256657 0.725531 0.000000 8 5 0 0.000000 -1.451062 0.000000 9 5 0 1.256657 0.725531 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 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683132 5.2683132 2.6341566 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 197.7410088583 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= 5.88D-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) = -242.684587452 A.U. after 12 cycles NFock= 12 Conv=0.17D-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 3.45D+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= 5.92D+00 6.54D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.06D-01 1.38D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.59D-02 1.81D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.67D-04 2.32D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.43D-07 1.28D-04. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.33D-09 8.29D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 2.51D-12 2.84D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 6.66D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.50D-15 Solved reduced A of dimension 104 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 -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88849 -0.83510 -0.83510 -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 -- 0.02421 0.02421 0.08954 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19642 0.19642 0.24250 Alpha virt. eigenvalues -- 0.27181 0.27181 0.28707 0.34565 0.34565 Alpha virt. eigenvalues -- 0.42109 0.45494 0.45494 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55300 0.55300 0.63674 0.67008 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79021 0.79021 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88025 0.88502 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07225 1.07225 1.09347 Alpha virt. eigenvalues -- 1.11075 1.12910 1.20953 1.20953 1.24711 Alpha virt. eigenvalues -- 1.24711 1.30860 1.30860 1.31040 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49855 1.66268 1.74470 1.74470 Alpha virt. eigenvalues -- 1.80261 1.80261 1.84790 1.84790 1.91394 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98908 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29919 2.32520 2.33066 2.33066 2.34736 Alpha virt. eigenvalues -- 2.34736 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 -- 2.90132 3.11313 3.14826 3.14826 3.15239 Alpha virt. eigenvalues -- 3.44222 3.44222 3.56564 3.62910 3.62910 Alpha virt. eigenvalues -- 4.02021 4.16611 4.16611 4.31313 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 2 2S 0.00000 0.00000 0.00006 0.00411 0.00018 3 3PX 0.00001 -0.00001 -0.00002 -0.00001 -0.00011 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00001 7 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX 0.00007 0.00004 -0.00003 0.00021 0.00034 9 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 12 2S 0.00000 0.00000 0.00006 0.00411 -0.00036 13 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00001 17 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 18 3PX 0.00007 -0.00004 0.00003 -0.00021 -0.00034 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX 0.00001 0.00001 0.00002 0.00001 0.00011 24 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00017 0.00014 -0.00022 -0.00003 27 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 28 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 -0.40529 32 2S -0.00010 0.00006 0.00022 0.03277 -0.02308 33 2PX -0.00001 0.00028 0.00025 0.00139 -0.00054 34 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00042 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00487 37 3PX 0.00002 -0.00022 -0.00007 0.00490 0.00168 38 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00004 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 0.00350 41 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00386 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00419 43 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00040 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 0.81057 47 2S 0.00000 -0.00012 0.00022 0.03277 0.04615 48 2PX 0.00048 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00017 0.00029 0.00160 0.00136 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00048 -0.00054 -0.00460 -0.00975 52 3PX -0.00036 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00015 -0.00008 0.00566 -0.00295 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00018 0.00025 -0.00489 -0.00694 56 4YY 0.00000 -0.00004 0.00007 -0.00446 -0.00778 57 4ZZ 0.00000 0.00005 -0.00006 -0.00588 -0.00838 58 4XY 0.00023 0.00000 0.00000 0.00000 0.00000 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 -0.40529 62 2S 0.00010 0.00006 0.00022 0.03277 -0.02308 63 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00054 64 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00042 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00487 67 3PX 0.00002 0.00022 0.00007 -0.00490 -0.00168 68 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00004 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 0.00019 0.00011 -0.00456 0.00350 71 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00386 72 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00419 73 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00040 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 77 2S 0.00000 0.02840 0.02017 0.00097 0.00015 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00368 0.00246 -0.00856 -0.00118 82 3PX -0.00003 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00078 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 86 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00047 87 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 88 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 92 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 93 2PX 0.00028 -0.00016 0.00021 -0.00033 -0.00017 94 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00318 -0.00184 0.00246 -0.00856 0.00059 97 3PX -0.00009 0.00004 0.00009 0.00426 0.00171 98 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00219 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 101 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 102 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 103 4XY -0.00010 0.00007 -0.00005 0.00018 0.00021 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 -0.70187 -0.40522 0.57308 -0.00007 -0.00014 107 2S -0.02460 -0.01420 0.02017 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105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 108 2PX 0.00000 -0.00003 -0.00011 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 -0.00001 111 3S 0.00001 -0.00031 -0.00125 0.00000 0.00000 112 3PX 0.00005 -0.00111 -0.00199 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00038 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 115 4XX 0.00000 0.00001 0.00005 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 96 97 98 99 100 96 3S 0.41251 97 3PX 0.00000 0.09581 98 3PY 0.00000 0.00000 0.09665 99 3PZ 0.00000 0.00000 0.00000 0.32853 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00348 0.00000 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 -0.00125 -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 -0.00110 -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 0.41251 112 3PX 0.00000 0.09581 113 3PY 0.00000 0.00000 0.09665 114 3PZ 0.00000 0.00000 0.00000 0.32853 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 0.52877 2 2S 0.55185 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52085 7 2S 0.20151 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00699 11 3 H 1S 0.52877 12 2S 0.55185 13 3PX 0.00042 14 3PY 0.00513 15 3PZ 0.00052 16 4 H 1S 0.52085 17 2S 0.20151 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00699 21 5 H 1S 0.52877 22 2S 0.55185 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52085 27 2S 0.20151 28 3PX 0.00600 29 3PY 0.01428 30 3PZ 0.00699 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.63448 34 2PY 0.61128 35 2PZ 0.25163 36 3S 0.24551 37 3PX 0.09913 38 3PY 0.05926 39 3PZ 0.16728 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 0.54679 48 2PX 0.59968 49 2PY 0.64609 50 2PZ 0.25163 51 3S 0.24551 52 3PX 0.03933 53 3PY 0.11907 54 3PZ 0.16728 55 4XX 0.02927 56 4YY 0.02268 57 4ZZ -0.02133 58 4XY 0.03307 59 4XZ 0.01631 60 4YZ 0.00549 61 9 B 1S 1.99177 62 2S 0.54679 63 2PX 0.63448 64 2PY 0.61128 65 2PZ 0.25163 66 3S 0.24551 67 3PX 0.09913 68 3PY 0.05926 69 3PZ 0.16728 70 4XX 0.02597 71 4YY 0.02926 72 4ZZ -0.02133 73 4XY 0.02978 74 4XZ 0.00820 75 4YZ 0.01361 76 10 N 1S 1.99164 77 2S 0.77182 78 2PX 0.88741 79 2PY 0.80674 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.33531 83 3PY 0.35004 84 3PZ 0.68628 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 0.79865 97 3PX 0.34636 98 3PY 0.33899 99 3PZ 0.68628 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 0.79865 112 3PX 0.34636 113 3PY 0.33899 114 3PZ 0.68628 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 0.779531 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455339 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779531 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455339 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779531 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455339 7 B 0.383122 -0.030043 0.002905 0.000831 0.002905 -0.030043 8 B 0.002905 -0.030043 0.383122 -0.030043 0.002905 0.000831 9 B 0.002905 0.000831 0.002905 -0.030043 0.383122 -0.030043 10 N -0.037316 0.002243 -0.000062 0.002243 -0.037316 0.356162 11 N -0.000062 0.002243 -0.037316 0.356162 -0.037316 0.002243 12 N -0.037316 0.356162 -0.037316 0.002243 -0.000062 0.002243 7 8 9 10 11 12 1 H 0.383122 0.002905 0.002905 -0.037316 -0.000062 -0.037316 2 H -0.030043 -0.030043 0.000831 0.002243 0.002243 0.356162 3 H 0.002905 0.383122 0.002905 -0.000062 -0.037316 -0.037316 4 H 0.000831 -0.030043 -0.030043 0.002243 0.356162 0.002243 5 H 0.002905 0.002905 0.383122 -0.037316 -0.037316 -0.000062 6 H -0.030043 0.000831 -0.030043 0.356162 0.002243 0.002243 7 B 3.477658 -0.009020 -0.009020 0.460178 -0.017029 0.460178 8 B -0.009020 3.477658 -0.009020 -0.017029 0.460178 0.460178 9 B -0.009020 -0.009020 3.477658 0.460178 0.460178 -0.017029 10 N 0.460178 -0.017029 0.460178 6.335127 -0.026680 -0.026680 11 N -0.017029 0.460178 0.460178 -0.026680 6.335127 -0.026680 12 N 0.460178 0.460178 -0.017029 -0.026680 -0.026680 6.335127 Mulliken charges: 1 1 H -0.086692 2 H 0.250364 3 H -0.086692 4 H 0.250364 5 H -0.086692 6 H 0.250364 7 B 0.307376 8 B 0.307376 9 B 0.307376 10 N -0.471049 11 N -0.471049 12 N -0.471049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220685 8 B 0.220685 9 B 0.220685 10 N -0.220685 11 N -0.220685 12 N -0.220685 APT charges: 1 1 H -0.206357 2 H 0.188811 3 H -0.206351 4 H 0.188811 5 H -0.206357 6 H 0.188819 7 B 0.837903 8 B 0.837896 9 B 0.837902 10 N -0.820423 11 N -0.820377 12 N -0.820377 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631546 8 B 0.631545 9 B 0.631546 10 N -0.631603 11 N -0.631566 12 N -0.631566 Electronic spatial extent (au): = 476.2667 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= -36.8217 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1932 YY= 1.1932 ZZ= -2.3864 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3869 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3869 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8726 YYYY= -303.8726 ZZZZ= -36.6057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7560 YYZZ= -61.7560 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410088583D+02 E-N=-9.594845051679D+02 KE= 2.403793302516D+02 Symmetry A1 KE= 1.512548643533D+02 Symmetry A2 KE= 2.950879818377D+00 Symmetry B1 KE= 8.093647871412D+01 Symmetry B2 KE= 5.237107365780D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315458 21.954834 2 (E')--O -14.315458 21.954834 3 (A1')--O -14.315455 21.954766 4 (A1')--O -6.746797 10.796648 5 (E')--O -6.746789 10.794926 6 (E')--O -6.746789 10.794926 7 (A1')--O -0.888492 1.824955 8 (E')--O -0.835095 1.979178 9 (E')--O -0.835095 1.979178 10 (A1')--O -0.551277 1.276430 11 (E')--O -0.524544 1.473011 12 (E')--O -0.524544 1.473011 13 (E')--O -0.433961 1.481179 14 (E')--O -0.433961 1.481179 15 (A2')--O -0.431957 1.596542 16 (A1')--O -0.386511 0.902936 17 (A2")--O -0.361281 1.143114 18 (E')--O -0.319971 1.188570 19 (E')--O -0.319971 1.188570 20 (E")--O -0.275885 1.475440 21 (E")--O -0.275885 1.475440 22 (E")--V 0.024214 1.052957 23 (E")--V 0.024214 1.052957 24 (A1')--V 0.089537 1.039987 25 (E')--V 0.118237 1.085649 26 (E')--V 0.118237 1.085649 27 (A2")--V 0.124973 1.392514 28 (A1')--V 0.169042 1.092007 29 (E')--V 0.196421 1.111853 30 (E')--V 0.196421 1.111853 31 (A2')--V 0.242504 0.752782 32 (E')--V 0.271806 1.069800 33 (E')--V 0.271806 1.069800 34 (A1')--V 0.287074 1.027101 35 (E')--V 0.345650 1.607785 36 (E')--V 0.345650 1.607785 37 (A2")--V 0.421087 1.588631 38 (E')--V 0.454942 1.253654 39 (E')--V 0.454942 1.253654 40 (E")--V 0.479133 1.517019 41 (E")--V 0.479133 1.517019 42 (A1')--V 0.500827 1.391128 43 (E')--V 0.553003 2.132809 44 (E')--V 0.553003 2.132809 45 (A1')--V 0.636740 3.007775 46 (A2')--V 0.670085 2.913739 47 (E')--V 0.763922 2.073532 48 (E')--V 0.763922 2.073532 49 (E")--V 0.790206 2.857780 50 (E")--V 0.790206 2.857780 51 (E')--V 0.838019 2.552287 52 (E')--V 0.838019 2.552287 53 (A1')--V 0.874268 1.927306 54 (A2")--V 0.880250 2.876392 55 (A1')--V 0.885021 2.846225 56 (E')--V 0.889108 2.601980 57 (E')--V 0.889108 2.601980 58 (A2')--V 1.020904 2.261459 59 (E')--V 1.072254 2.407185 60 (E')--V 1.072254 2.407185 61 (A1")--V 1.093475 2.039131 62 (A1')--V 1.110747 2.632327 63 (A2")--V 1.129102 2.032658 64 (E")--V 1.209527 2.101073 65 (E")--V 1.209527 2.101073 66 (E')--V 1.247114 2.313037 67 (E')--V 1.247114 2.313037 68 (E")--V 1.308598 2.291385 69 (E")--V 1.308598 2.291385 70 (A1')--V 1.310400 2.176859 71 (E')--V 1.421695 2.745327 72 (E')--V 1.421695 2.745327 73 (A1')--V 1.498549 2.514603 74 (A2')--V 1.662681 3.325490 75 (E')--V 1.744697 3.159750 76 (E')--V 1.744697 3.159750 77 (E')--V 1.802606 3.023509 78 (E')--V 1.802606 3.023509 79 (E")--V 1.847902 2.817864 80 (E")--V 1.847902 2.817864 81 (A2")--V 1.913944 2.886330 82 (E')--V 1.932767 3.310183 83 (E')--V 1.932767 3.310183 84 (A1')--V 1.989075 3.270230 85 (E")--V 2.148714 3.311187 86 (E")--V 2.148714 3.311187 87 (A2')--V 2.299191 3.603898 88 (A2")--V 2.325203 3.124150 89 (E')--V 2.330657 3.547982 90 (E')--V 2.330657 3.547982 91 (E")--V 2.347364 3.141329 92 (E")--V 2.347364 3.141329 93 (A1')--V 2.356484 3.796257 94 (E')--V 2.376910 3.711408 95 (E')--V 2.376910 3.711408 96 (A2')--V 2.441108 3.419715 97 (A1")--V 2.472380 3.627274 98 (E')--V 2.496244 3.784141 99 (E')--V 2.496244 3.784141 100 (E")--V 2.598330 3.553841 101 (E")--V 2.598330 3.553841 102 (E')--V 2.711146 4.140295 103 (E')--V 2.711146 4.140295 104 (A2")--V 2.735209 3.729219 105 (E')--V 2.900573 4.501395 106 (E')--V 2.900573 4.501395 107 (A1')--V 2.901315 4.661114 108 (A2')--V 3.113133 4.563766 109 (E')--V 3.148264 4.609431 110 (E')--V 3.148264 4.609431 111 (A1')--V 3.152392 5.005783 112 (E')--V 3.442222 5.692000 113 (E')--V 3.442222 5.692000 114 (A1')--V 3.565637 6.696861 115 (E')--V 3.629102 7.637911 116 (E')--V 3.629102 7.637911 117 (A1')--V 4.020211 7.866982 118 (E')--V 4.166111 9.795270 119 (E')--V 4.166111 9.795270 120 (A1')--V 4.313130 8.870837 Total kinetic energy from orbitals= 2.403793302516D+02 Exact polarizability: 62.448 0.000 62.446 0.000 0.000 27.639 Approx polarizability: 84.832 0.000 84.832 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: Borazine Frequency 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) 1.07585 0.01002 2 H 1 S Ryd( 2S) 0.00025 0.73745 3 H 1 px Ryd( 2p) 0.00032 2.82238 4 H 1 py Ryd( 2p) 0.00011 2.54046 5 H 1 pz Ryd( 2p) 0.00001 2.22601 6 H 2 S Val( 1S) 0.56575 0.16523 7 H 2 S Ryd( 2S) 0.00101 0.62905 8 H 2 px Ryd( 2p) 0.00049 2.94718 9 H 2 py Ryd( 2p) 0.00040 2.65615 10 H 2 pz Ryd( 2p) 0.00039 2.26808 11 H 3 S Val( 1S) 1.07585 0.01002 12 H 3 S Ryd( 2S) 0.00025 0.73745 13 H 3 px Ryd( 2p) 0.00001 2.39951 14 H 3 py Ryd( 2p) 0.00042 2.96333 15 H 3 pz Ryd( 2p) 0.00001 2.22601 16 H 4 S Val( 1S) 0.56575 0.16523 17 H 4 S Ryd( 2S) 0.00101 0.62905 18 H 4 px Ryd( 2p) 0.00049 2.94718 19 H 4 py Ryd( 2p) 0.00040 2.65615 20 H 4 pz Ryd( 2p) 0.00039 2.26808 21 H 5 S Val( 1S) 1.07585 0.01002 22 H 5 S Ryd( 2S) 0.00025 0.73745 23 H 5 px Ryd( 2p) 0.00032 2.82238 24 H 5 py Ryd( 2p) 0.00011 2.54046 25 H 5 pz Ryd( 2p) 0.00001 2.22601 26 H 6 S Val( 1S) 0.56575 0.16523 27 H 6 S Ryd( 2S) 0.00101 0.62905 28 H 6 px Ryd( 2p) 0.00035 2.51063 29 H 6 py Ryd( 2p) 0.00053 3.09269 30 H 6 pz Ryd( 2p) 0.00039 2.26808 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 0.77010 34 B 7 S Ryd( 4S) 0.00018 3.14038 35 B 7 px Val( 2p) 0.68981 0.19765 36 B 7 px Ryd( 3p) 0.00365 0.57865 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 0.44325 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 0.77010 49 B 8 S Ryd( 4S) 0.00018 3.14038 50 B 8 px Val( 2p) 0.47896 0.19156 51 B 8 px Ryd( 3p) 0.00486 0.44921 52 B 8 py Val( 2p) 0.76010 0.19968 53 B 8 py Ryd( 3p) 0.00325 0.62180 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00117 1.57968 58 B 8 dyz Ryd( 3d) 0.00057 1.50802 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25713 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 0.77010 64 B 9 S Ryd( 4S) 0.00018 3.14038 65 B 9 px Val( 2p) 0.68981 0.19765 66 B 9 px Ryd( 3p) 0.00365 0.57865 67 B 9 py Val( 2p) 0.54925 0.19359 68 B 9 py Ryd( 3p) 0.00445 0.49236 69 B 9 pz Val( 2p) 0.37016 0.01427 70 B 9 pz Ryd( 3p) 0.00048 0.44325 71 B 9 dxy Ryd( 3d) 0.00150 2.20026 72 B 9 dxz Ryd( 3d) 0.00072 1.52593 73 B 9 dyz Ryd( 3d) 0.00102 1.56176 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 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 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59050 79 N 10 S Ryd( 4S) 0.00002 3.78972 80 N 10 px Val( 2p) 1.60171 -0.28165 81 N 10 px Ryd( 3p) 0.00094 1.15454 82 N 10 py Val( 2p) 1.48617 -0.22331 83 N 10 py Ryd( 3p) 0.00238 1.28103 84 N 10 pz Val( 2p) 1.62704 -0.22311 85 N 10 pz Ryd( 3p) 0.00005 0.82007 86 N 10 dxy Ryd( 3d) 0.00014 2.54153 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 2.73151 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 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59050 94 N 11 S Ryd( 4S) 0.00002 3.78972 95 N 11 px Val( 2p) 1.51505 -0.23789 96 N 11 px Ryd( 3p) 0.00202 1.24941 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) 1.62704 -0.22311 100 N 11 pz Ryd( 3p) 0.00005 0.82007 101 N 11 dxy Ryd( 3d) 0.00033 2.68402 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 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59050 109 N 12 S Ryd( 4S) 0.00002 3.78972 110 N 12 px Val( 2p) 1.51505 -0.23789 111 N 12 px Ryd( 3p) 0.00202 1.24941 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) 1.62704 -0.22311 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00033 2.68402 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 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43197 0.00000 0.56575 0.00228 0.56803 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43197 0.00000 0.56575 0.00228 0.56803 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43197 0.00000 0.56575 0.00228 0.56803 B 7 0.74698 1.99917 2.23864 0.01520 4.25302 B 8 0.74698 1.99917 2.23864 0.01520 4.25302 B 9 0.74698 1.99917 2.23864 0.01520 4.25302 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) 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 40.69829 1.30171 6 12 0 3 3 3 0.03 2(2) 1.90 40.69829 1.30171 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 29.28396 ( 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. (1.98670) BD ( 1) H 1 - B 7 ( 54.03%) 0.7351* H 1 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 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 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 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 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 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 4. (1.98495) BD ( 1) H 4 - N 11 ( 28.08%) 0.5299* H 4 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 5. (1.98670) BD ( 1) H 5 - B 9 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 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 0.6840 -0.0233 0.3949 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 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 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. (1.98439) 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 9. (1.82090) BD ( 2) B 7 - N 12 ( 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 0.0096 -0.0606 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 0.0037 0.0027 0.0000 0.0000 10. (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 -0.7036 -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 11. (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 0.0477 0.0386 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 -0.0042 0.0019 0.0000 0.0000 12. (1.98439) BD ( 1) B 8 - N 12 ( 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 -0.7036 -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 13. (1.98439) BD ( 1) B 9 - N 10 ( 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 -0.7260 -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 14. (1.82090) BD ( 2) B 9 - N 10 ( 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 -0.0573 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 15. (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 -0.0225 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 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 0.0000 0.0000 -0.0002 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 0.0002 0.0000 0.0001 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. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0300 0.0173 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.86( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.86( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0300 0.0173 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.86( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 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 0.4913 0.8695 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 0.0306 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( 86.71%)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( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.5336 -0.2868 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( 36.82%)d 1.72( 63.18%) 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( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -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 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 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 0.9987 0.0093 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 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 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 -0.0577 -0.0183 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.71%)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 0.3381 0.0135 62. (0.00012) RY*( 7) B 8 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 0.0026 0.7956 0.0000 -0.0184 0.6055 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.95%)d 2.23( 58.73%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0300 -0.0349 -0.7744 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -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 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0068 0.0000 0.0000 0.0117 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 -0.5074 0.8602 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 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1595 0.0306 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 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.71%)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 72. (0.00012) RY*( 7) B 9 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 0.0026 0.7956 0.0000 -0.5152 -0.3187 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.43( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 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( 18.77%) 0.0000 -0.0044 0.8796 0.1933 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( 58.02%)d 0.72( 41.98%) 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( 41.98%)d 1.38( 58.02%) 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 9.43( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 0.0034 0.8328 -0.0019 -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( 18.77%) 0.0000 -0.0044 0.8796 0.1933 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( 58.02%)d 0.72( 41.98%) 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( 41.98%)d 1.38( 58.02%) 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%)d17.94( 94.69%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.43( 6.79%) 0.0000 -0.0249 0.0790 -0.0184 -0.0034 -0.8328 -0.0019 -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( 18.77%) 0.0000 -0.0044 0.8796 0.1933 -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( 58.02%)d 0.72( 41.98%) 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( 41.98%)d 1.38( 58.02%) 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%)d17.94( 94.69%) 106. (0.00613) BD*( 1) H 1 - B 7 ( 45.97%) 0.6780* H 1 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 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 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 108. (0.00613) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 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 0.0000 0.0000 0.7898 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 109. (0.01234) BD*( 1) H 4 - N 11 ( 71.92%) 0.8481* H 4 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 110. (0.00613) BD*( 1) H 5 - B 9 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 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 -0.6840 0.0233 -0.3949 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 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 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. (0.01539) 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 114. (0.17642) BD*( 2) B 7 - N 12 ( 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 0.0096 -0.0606 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 0.0037 0.0027 0.0000 0.0000 115. (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 -0.7036 -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 116. (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 0.0477 0.0386 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 -0.0042 0.0019 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 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 -0.7036 -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 118. (0.01539) BD*( 1) B 9 - N 10 ( 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 -0.7260 -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 119. (0.17642) BD*( 2) B 9 - N 10 ( 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 -0.0573 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 120. (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 -0.0225 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 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 ( 1) B 7 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 9. BD ( 2) B 7 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) B 8 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 13. BD ( 1) B 9 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 14. BD ( 2) B 9 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 114. BD*( 2) B 7 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 10 90.0 151.4 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) H 1 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 1. BD ( 1) H 1 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /113. BD*( 1) B 7 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /113. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 4. BD ( 1) H 4 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 11 /120. BD*( 1) B 9 - N 11 1.12 1.12 0.032 5. BD ( 1) H 5 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 9 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /113. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /120. BD*( 1) B 9 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /120. BD*( 1) B 9 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 8. BD ( 1) B 7 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 8. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 8. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 8. BD ( 1) B 7 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 8. BD ( 1) B 7 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 9. BD ( 2) B 7 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 9. BD ( 2) B 7 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 9. BD ( 2) B 7 - N 12 / 62. RY*( 7) B 8 1.18 1.08 0.033 9. BD ( 2) B 7 - N 12 /114. BD*( 2) B 7 - N 12 0.72 0.33 0.014 9. BD ( 2) B 7 - N 12 /116. BD*( 2) B 8 - N 11 37.56 0.33 0.100 10. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 9 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /120. BD*( 1) B 9 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 35. RY*( 2) H 4 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 11. BD ( 2) B 8 - N 11 /119. BD*( 2) B 9 - N 10 37.56 0.33 0.100 12. BD ( 1) B 8 - N 12 / 47. RY*( 2) B 7 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /113. BD*( 1) B 7 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 11 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /113. BD*( 1) B 7 - N 12 0.63 1.19 0.025 14. BD ( 2) B 9 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 10 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 10 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 10 /114. BD*( 2) B 7 - N 12 37.56 0.33 0.100 14. BD ( 2) B 9 - N 10 /119. BD*( 2) B 9 - N 10 0.72 0.33 0.014 15. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 11 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 11 1.64 1.18 0.039 15. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 15. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 15. BD ( 1) B 9 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 16. CR ( 1) B 7 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /113. BD*( 1) B 7 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /115. 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 / 67. RY*( 2) B 9 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 /118. BD*( 1) B 9 - 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 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /120. 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 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 /113. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 114. BD*( 2) B 7 - N 12 / 48. RY*( 3) B 7 0.52 1.51 0.084 114. BD*( 2) B 7 - N 12 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 10 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 10 / 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 - B 7 1.98670 -0.40397 117(v),118(v),76(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61476 112(v),115(v),113(g),117(g) 46(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40397 113(v),120(v),86(v),96(v) 4. BD ( 1) H 4 - N 11 1.98495 -0.61476 117(v),118(v),115(g),120(g) 56(v),66(v) 5. BD ( 1) H 5 - B 9 1.98670 -0.40397 112(v),115(v),76(v),86(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61476 113(v),120(v),112(g),118(g) 46(v),66(v) 7. BD ( 1) B 7 - N 10 1.98439 -0.68869 118(g),107(v),111(g),110(v) 67(v),120(v) 8. BD ( 1) B 7 - N 12 1.98439 -0.68869 117(g),111(v),107(g),108(v) 57(v),115(v) 9. BD ( 2) B 7 - N 12 1.82090 -0.27138 116(v),62(v),58(v),27(v) 114(g) 10. BD ( 1) B 8 - N 11 1.98439 -0.68869 120(g),107(v),109(g),110(v) 67(v),118(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27138 119(v),72(v),68(v),35(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98439 -0.68869 113(g),109(v),107(g),106(v) 47(v),112(v) 13. BD ( 1) B 9 - N 10 1.98439 -0.68869 112(g),109(v),111(g),106(v) 47(v),113(v) 14. BD ( 2) B 9 - N 10 1.82090 -0.27138 114(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 11 1.98439 -0.68869 115(g),111(v),109(g),108(v) 57(v),117(v) 16. CR ( 1) B 7 1.99917 -6.65246 117(v),118(v),107(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65246 113(v),120(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 112(v),115(v),109(v),111(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 57(v),67(v),115(g),120(g) 21. CR ( 1) N 12 1.99943 -14.13097 47(v),57(v),113(g),117(g) 22. RY*( 1) H 1 0.00026 0.73510 23. RY*( 2) H 1 0.00001 2.82221 24. RY*( 3) H 1 0.00001 2.54029 25. RY*( 4) H 1 0.00001 2.22601 26. RY*( 1) H 2 0.00102 0.69922 27. RY*( 2) H 2 0.00039 2.26808 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01227 30. RY*( 1) H 3 0.00026 0.73510 31. RY*( 2) H 3 0.00001 2.39951 32. RY*( 3) H 3 0.00001 2.96299 33. RY*( 4) H 3 0.00001 2.22601 34. RY*( 1) H 4 0.00102 0.69922 35. RY*( 2) H 4 0.00039 2.26808 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01227 38. RY*( 1) H 5 0.00026 0.73510 39. RY*( 2) H 5 0.00001 2.82221 40. RY*( 3) H 5 0.00001 2.54029 41. RY*( 4) H 5 0.00001 2.22601 42. RY*( 1) H 6 0.00102 0.69922 43. RY*( 2) H 6 0.00039 2.26808 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01227 46. RY*( 1) B 7 0.00332 0.91841 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 0.92293 50. RY*( 5) B 7 0.00042 2.00893 51. RY*( 6) B 7 0.00021 2.78011 52. RY*( 7) B 7 0.00012 0.80995 53. RY*( 8) B 7 0.00000 2.16661 54. RY*( 9) B 7 0.00000 1.14475 55. RY*( 10) B 7 0.00001 1.89141 56. RY*( 1) B 8 0.00332 0.91841 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 0.92293 60. RY*( 5) B 8 0.00042 2.00893 61. RY*( 6) B 8 0.00021 2.78011 62. RY*( 7) B 8 0.00012 0.80995 63. RY*( 8) B 8 0.00000 1.14475 64. RY*( 9) B 8 0.00000 2.16896 65. RY*( 10) B 8 0.00001 1.88907 66. RY*( 1) B 9 0.00332 0.91841 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 0.92293 70. RY*( 5) B 9 0.00042 2.00893 71. RY*( 6) B 9 0.00021 2.78011 72. RY*( 7) B 9 0.00012 0.80995 73. RY*( 8) B 9 0.00000 2.16661 74. RY*( 9) B 9 0.00000 1.14475 75. RY*( 10) B 9 0.00001 1.89141 76. RY*( 1) N 10 0.00156 1.47228 77. RY*( 2) N 10 0.00095 1.19040 78. RY*( 3) N 10 0.00010 2.12794 79. RY*( 4) N 10 0.00009 1.25362 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50489 82. RY*( 7) N 10 0.00002 3.43706 83. RY*( 8) N 10 0.00000 1.51031 84. RY*( 9) N 10 0.00001 2.49544 85. RY*( 10) N 10 0.00001 2.22061 86. RY*( 1) N 11 0.00156 1.47228 87. RY*( 2) N 11 0.00095 1.19040 88. RY*( 3) N 11 0.00010 2.12794 89. RY*( 4) N 11 0.00009 1.25362 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50489 92. RY*( 7) N 11 0.00002 3.44056 93. RY*( 8) N 11 0.00000 1.51031 94. RY*( 9) N 11 0.00001 2.49072 95. RY*( 10) N 11 0.00001 2.22184 96. RY*( 1) N 12 0.00156 1.47228 97. RY*( 2) N 12 0.00095 1.19040 98. RY*( 3) N 12 0.00010 2.12794 99. RY*( 4) N 12 0.00009 1.25362 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50489 102. RY*( 7) N 12 0.00002 3.44056 103. RY*( 8) N 12 0.00000 1.51031 104. RY*( 9) N 12 0.00001 2.49072 105. RY*( 10) N 12 0.00001 2.22184 106. BD*( 1) H 1 - B 7 0.00613 0.50983 107. BD*( 1) H 2 - N 12 0.01234 0.49131 108. BD*( 1) H 3 - B 8 0.00613 0.50983 109. BD*( 1) H 4 - N 11 0.01234 0.49131 110. BD*( 1) H 5 - B 9 0.00613 0.50983 111. BD*( 1) H 6 - N 10 0.01234 0.49131 112. BD*( 1) B 7 - N 10 0.01539 0.50519 113. BD*( 1) B 7 - N 12 0.01539 0.50519 114. BD*( 2) B 7 - N 12 0.17642 0.06322 116(v),119(v),52(g),48(g) 115. BD*( 1) B 8 - N 11 0.01539 0.50519 116. BD*( 2) B 8 - N 11 0.17642 0.06322 114(v),119(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50519 118. BD*( 1) B 9 - N 10 0.01539 0.50519 119. BD*( 2) B 9 - N 10 0.17642 0.06322 114(v),116(v),72(g),68(g) 120. BD*( 1) B 9 - N 11 0.01539 0.50519 ------------------------------- 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 --- -6.0049 -5.7880 -5.2772 -0.0106 0.0586 0.1780 Low frequencies --- 289.2498 289.2578 403.8919 Diagonal vibrational polarizability: 7.3607932 7.3598262 14.1667353 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 -- 289.2498 289.2578 403.8919 Red. masses -- 2.9252 2.9253 1.9249 Frc consts -- 0.1442 0.1442 0.1850 IR Inten -- 0.0000 0.0000 23.7220 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 0.69 0.00 0.00 0.53 2 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 0.16 3 1 0.00 0.00 -0.53 0.00 0.00 -0.45 0.00 0.00 0.53 4 1 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 0.16 5 1 0.00 0.00 0.65 0.00 0.00 -0.24 0.00 0.00 0.53 6 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.16 7 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 0.10 9 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.10 10 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.8838 524.8863 709.1812 Red. masses -- 6.4526 6.4526 1.1573 Frc consts -- 1.0474 1.0474 0.3429 IR Inten -- 0.6371 0.6375 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.20 0.00 0.30 -0.20 0.00 0.00 0.00 0.09 2 1 -0.25 -0.23 0.00 -0.21 0.06 0.00 0.00 0.00 0.77 3 1 0.15 0.29 0.00 0.21 -0.20 0.00 0.00 0.00 0.04 4 1 -0.12 -0.14 0.00 -0.30 0.19 0.00 0.00 0.00 -0.56 5 1 0.23 0.25 0.00 0.25 -0.12 0.00 0.00 0.00 -0.13 6 1 -0.10 -0.30 0.00 -0.15 0.21 0.00 0.00 0.00 -0.21 7 5 -0.04 -0.13 0.00 0.32 -0.17 0.00 0.00 0.00 -0.04 8 5 -0.08 0.30 0.00 -0.11 -0.21 0.00 0.00 0.00 -0.01 9 5 0.31 0.12 0.00 0.07 0.18 0.00 0.00 0.00 0.05 10 7 0.10 -0.30 0.00 0.15 0.21 0.00 0.00 0.00 0.02 11 7 0.06 0.17 0.00 -0.32 0.17 0.00 0.00 0.00 0.05 12 7 -0.33 -0.10 0.00 -0.05 -0.22 0.00 0.00 0.00 -0.07 7 8 9 E" A2" A1' Frequencies -- 709.2210 731.3962 864.3858 Red. masses -- 1.1572 1.2622 7.4065 Frc consts -- 0.3430 0.3978 3.2605 IR Inten -- 0.0000 60.0201 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 0.01 0.00 2 1 0.00 0.00 -0.20 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 7 5 0.00 0.00 -0.04 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 0.00 -0.01 0.00 9 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 -0.07 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 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.4479 927.4483 936.7295 Red. masses -- 1.4798 1.4798 1.4557 Frc consts -- 0.7499 0.7499 0.7526 IR Inten -- 0.0000 0.0000 235.8677 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.49 2 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.28 3 1 0.00 0.00 -0.09 0.00 0.00 0.77 0.00 0.00 0.49 4 1 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.28 5 1 0.00 0.00 0.71 0.00 0.00 -0.30 0.00 0.00 0.49 6 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.28 7 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 8 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 9 5 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 10 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 12 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4515 944.4582 944.8491 Red. masses -- 1.6471 1.6471 5.7233 Frc consts -- 0.8656 0.8656 3.0104 IR Inten -- 0.0044 0.0046 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.30 0.00 0.22 0.54 0.00 0.37 -0.21 0.00 2 1 -0.17 0.27 0.00 -0.07 -0.07 0.00 0.01 0.01 0.00 3 1 -0.29 -0.13 0.00 0.64 -0.06 0.00 0.00 0.42 0.00 4 1 0.16 0.12 0.00 0.08 0.26 0.00 -0.01 0.01 0.00 5 1 -0.36 0.60 0.00 -0.09 -0.13 0.00 -0.37 -0.20 0.00 6 1 -0.13 -0.09 0.00 0.29 -0.04 0.00 0.00 -0.01 0.00 7 5 0.12 0.00 0.00 -0.02 0.12 0.00 0.34 -0.20 0.00 8 5 -0.05 -0.12 0.00 0.10 -0.05 0.00 0.00 0.40 0.00 9 5 -0.06 0.09 0.00 -0.11 -0.07 0.00 -0.34 -0.20 0.00 10 7 -0.02 -0.08 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 11 7 0.08 -0.01 0.00 -0.02 0.06 0.00 0.01 0.00 0.00 12 7 -0.03 0.04 0.00 -0.07 -0.05 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8581 1080.6462 1080.6512 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8668 0.8668 IR Inten -- 0.0000 0.1952 0.1956 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.43 0.00 -0.17 -0.21 0.00 -0.20 -0.40 0.00 2 1 -0.15 0.26 0.00 0.12 -0.27 0.00 -0.29 0.46 0.00 3 1 0.49 0.00 0.00 -0.52 0.00 0.00 0.02 -0.05 0.00 4 1 -0.15 -0.26 0.00 0.14 0.30 0.00 0.28 0.44 0.00 5 1 -0.25 0.43 0.00 -0.16 0.19 0.00 0.21 -0.41 0.00 6 1 0.30 0.00 0.00 0.62 0.00 0.00 -0.02 -0.04 0.00 7 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 9 5 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.03 0.00 10 7 0.02 0.00 0.00 0.10 0.00 0.00 0.00 -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 0.00 -0.05 0.00 -0.06 0.06 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.0989 1314.1138 1400.1052 Red. masses -- 4.3557 1.4667 1.9474 Frc consts -- 3.9784 1.4923 2.2492 IR Inten -- 0.0000 0.0000 10.9877 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.18 -0.13 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 -0.23 0.26 0.00 3 1 -0.28 0.00 0.00 -0.24 0.00 0.00 -0.46 0.01 0.00 4 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.20 -0.19 0.00 5 1 0.14 -0.25 0.00 0.12 -0.21 0.00 -0.20 0.18 0.00 6 1 0.38 0.00 0.00 0.51 0.00 0.00 -0.61 0.01 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.01 0.11 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 9 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.00 -0.13 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 0.07 0.01 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 -0.05 0.06 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.04 -0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.1206 1492.1028 1492.1046 Red. masses -- 1.9474 4.2256 4.2255 Frc consts -- 2.2493 5.5429 5.5428 IR Inten -- 10.9743 493.8147 493.8320 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.38 0.00 -0.21 -0.05 0.00 0.00 -0.23 0.00 2 1 -0.21 0.46 0.00 -0.31 0.52 0.00 -0.05 -0.10 0.00 3 1 0.03 0.10 0.00 0.10 0.18 0.00 -0.23 0.08 0.00 4 1 0.24 0.49 0.00 0.24 0.27 0.00 0.20 0.45 0.00 5 1 -0.14 0.36 0.00 0.14 -0.20 0.00 0.16 0.12 0.00 6 1 0.04 0.09 0.00 -0.24 -0.08 0.00 0.56 -0.04 0.00 7 5 -0.12 -0.14 0.00 -0.04 0.20 0.00 0.19 0.13 0.00 8 5 -0.01 0.07 0.00 -0.11 0.16 0.00 0.24 0.07 0.00 9 5 0.12 -0.13 0.00 -0.12 0.24 0.00 0.16 0.06 0.00 10 7 0.00 0.08 0.00 0.11 -0.09 0.00 -0.26 -0.04 0.00 11 7 -0.06 -0.04 0.00 -0.02 -0.18 0.00 -0.16 -0.17 0.00 12 7 0.07 -0.03 0.00 0.13 -0.25 0.00 -0.10 -0.02 0.00 25 26 27 E' E' A1' Frequencies -- 2641.5486 2641.5505 2651.4631 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5169 4.5170 4.5602 IR Inten -- 283.4987 283.4318 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.68 -0.39 0.00 -0.18 0.10 0.00 0.50 -0.29 0.00 2 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 -0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 4 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 5 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 8 5 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 9 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 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 -- 3640.6971 3642.5190 3642.5200 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4093 8.4123 8.4123 IR Inten -- 0.0000 39.6261 39.6150 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.50 -0.29 0.00 0.68 0.39 0.00 0.19 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.50 -0.29 0.00 0.50 -0.29 0.00 -0.49 0.28 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 0.20 0.00 0.00 0.79 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 -0.04 0.02 0.00 0.04 -0.02 0.00 12 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.01 -0.01 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 -- 342.56529 342.56529 685.13057 X 0.46892 0.88324 0.00000 Y 0.88324 -0.46892 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26831 5.26831 2.63416 Zero-point vibrational energy 245765.8 (Joules/Mol) 58.73944 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.17 416.18 581.11 755.19 755.19 (Kelvin) 1020.35 1020.41 1052.31 1243.66 1334.39 1334.39 1347.74 1358.85 1358.86 1359.43 1513.39 1554.81 1554.81 1791.42 1890.71 2014.44 2014.46 2146.80 2146.80 3800.59 3800.60 3814.86 5238.14 5240.77 5240.77 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= 0.067171 Sum of electronic and zero-point Energies= -242.590980 Sum of electronic and thermal Energies= -242.585767 Sum of electronic and thermal Enthalpies= -242.584823 Sum of electronic and thermal Free Energies= -242.617416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.454 68.599 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.233 14.493 7.178 Vibration 1 0.686 1.694 1.478 Vibration 2 0.686 1.694 1.478 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 0.126921D-30 -30.896468 -71.141746 Total V=0 0.144474D+13 12.159791 27.998954 Vib (Bot) 0.261426D-42 -42.582652 -98.050179 Vib (Bot) 1 0.661406D+00 -0.179532 -0.413388 Vib (Bot) 2 0.661385D+00 -0.179546 -0.413420 Vib (Bot) 3 0.440037D+00 -0.356511 -0.820898 Vib (Bot) 4 0.306144D+00 -0.514075 -1.183701 Vib (Bot) 5 0.306142D+00 -0.514078 -1.183708 Vib (V=0) 0.297582D+01 0.473607 1.090521 Vib (V=0) 1 0.132913D+01 0.123568 0.284525 Vib (V=0) 2 0.132911D+01 0.123562 0.284512 Vib (V=0) 3 0.116606D+01 0.066720 0.153628 Vib (V=0) 4 0.108628D+01 0.035942 0.082759 Vib (V=0) 5 0.108628D+01 0.035941 0.082758 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169171D+05 4.228325 9.736079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000101710 0.000058722 0.000000000 2 1 0.000055541 0.000032067 0.000000000 3 1 0.000000000 -0.000117445 0.000000000 4 1 -0.000055541 0.000032067 0.000000000 5 1 0.000101710 0.000058722 0.000000000 6 1 0.000000000 -0.000064134 0.000000000 7 5 0.000264692 -0.000152820 0.000000000 8 5 0.000000000 0.000305640 0.000000000 9 5 -0.000264692 -0.000152820 0.000000000 10 7 0.000000000 0.000076269 0.000000000 11 7 0.000066051 -0.000038134 0.000000000 12 7 -0.000066051 -0.000038134 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305640 RMS 0.000098801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00860 0.00860 0.01373 0.02647 0.03930 Eigenvalues --- 0.03930 0.04349 0.04715 0.04715 0.05461 Eigenvalues --- 0.05461 0.08136 0.08136 0.13846 0.16567 Eigenvalues --- 0.16567 0.17011 0.17466 0.22372 0.32879 Eigenvalues --- 0.32879 0.60003 0.60003 0.71570 0.74182 Eigenvalues --- 0.99788 0.99789 1.15087 1.15087 1.15330 Angle between quadratic step and forces= 19.31 degrees. ClnCor: largest displacement from symmetrization is 7.71D-09 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.33019 -0.00010 0.00000 -0.00002 -0.00002 -4.33022 Y1 2.50004 0.00006 0.00000 0.00001 0.00001 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95917 0.00006 0.00000 0.00010 0.00010 -3.95907 Y2 -2.28583 0.00003 0.00000 0.00006 0.00006 -2.28577 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.00008 -0.00012 0.00000 -0.00002 -0.00002 -5.00010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.95917 -0.00006 0.00000 -0.00010 -0.00010 3.95907 Y4 -2.28583 0.00003 0.00000 0.00006 0.00006 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 4.33019 0.00010 0.00000 0.00002 0.00002 4.33021 Y5 2.50004 0.00006 0.00000 0.00001 0.00001 2.50005 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 4.57165 -0.00006 0.00000 -0.00011 -0.00011 4.57154 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37474 0.00026 0.00000 0.00043 0.00043 -2.37431 Y7 1.37105 -0.00015 0.00000 -0.00025 -0.00025 1.37081 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 -2.74211 0.00031 0.00000 0.00050 0.00050 -2.74161 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.37474 -0.00026 0.00000 -0.00043 -0.00043 2.37431 Y9 1.37106 -0.00015 0.00000 -0.00025 -0.00025 1.37081 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 0.00005 0.00005 2.66348 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30660 0.00007 0.00000 0.00004 0.00004 2.30664 Y11 -1.33172 -0.00004 0.00000 -0.00002 -0.00002 -1.33174 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30660 -0.00007 0.00000 -0.00004 -0.00004 -2.30664 Y12 -1.33172 -0.00004 0.00000 -0.00002 -0.00002 -1.33174 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.483679D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SMN216|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine Frequency||0,1|H,-2.2914399374,1.3229631084,0.|H,-2.09510004 89,-1.2096069153,0.|H,0.0000001849,-2.6459269655,0.|H,2.0951002179,-1. 2096066225,0.|H,2.2914397526,1.3229634286,0.|H,-0.000000169,2.41921310 92,0.|B,-1.2566570012,0.725530998,0.|B,0.0000001014,-1.4510626001,0.|B ,1.2566568998,0.7255311736,0.|N,-0.0000000985,1.409428,0.|N,1.22060062 58,-0.704714129,0.|N,-1.2206005273,-0.7047142996,0.||Version=EM64W-G09 RevD.01|State=1-A1'|HF=-242.6845875|RMSD=1.741e-009|RMSF=9.880e-005|Ze roPoint=0.0936073|Thermal=0.0988207|Dipole=0.,0.,0.|DipoleDeriv=-0.305 3452,0.1007978,0.,0.1008013,-0.1888587,0.,0.,0.,-0.1248664,0.1408182,- 0.0237921,0.,-0.0237485,0.1682641,0.,0.,0.,0.2573497,-0.1306735,0.0000 193,0.,0.0000211,-0.3635215,0.,0.,0.,-0.1248574,0.1408182,0.0237921,0. 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,-0.00003207,0.,-0.00010171,-0.00005872,0.,0.,0.00006413,0.,-0.0002646 9,0.00015282,0.,0.,-0.00030564,0.,0.00026469,0.00015282,0.,0.,-0.00007 627,0.,-0.00006605,0.00003813,0.,0.00006605,0.00003813,0.|||@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:09:17 2018.