Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 27280. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am8616\Chemistry 2nd Year Labs\Computational\3rdyearla b\Aromaticity Project\am_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 and MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.09539 -1.20978 0. H -2.09539 -1.20978 0. H 0. 2.41955 0. H 2.29141 1.32295 0. H -2.29141 1.32295 0. H 0. -2.64589 0. N 0. 1.40991 0. N -1.22101 -0.70495 0. N 1.22101 -0.70495 0. B 1.25609 0.72521 0. B -1.25609 0.72521 0. B 0. -1.45041 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 2.095391 -1.209775 0.000000 2 1 0 -2.095391 -1.209775 0.000000 3 1 0 0.000000 2.419550 0.000000 4 1 0 2.291410 1.322946 0.000000 5 1 0 -2.291410 1.322946 0.000000 6 1 0 0.000000 -2.645893 0.000000 7 7 0 0.000000 1.409905 0.000000 8 7 0 -1.221014 -0.704953 0.000000 9 7 0 1.221014 -0.704953 0.000000 10 5 0 1.256093 0.725206 0.000000 11 5 0 -1.256093 0.725206 0.000000 12 5 0 0.000000 -1.450411 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.190782 0.000000 3 H 4.190783 4.190783 0.000000 4 H 2.540295 5.065442 2.540295 0.000000 5 H 5.065442 2.540295 2.540295 4.582820 0.000000 6 H 2.540295 2.540295 5.065443 4.582820 4.582820 7 N 3.354607 3.354607 1.009645 2.293059 2.293059 8 N 3.354607 1.009644 3.354608 4.055798 2.293060 9 N 1.009644 3.354607 3.354608 2.293060 4.055798 10 B 2.109164 3.869961 2.109164 1.195481 3.597509 11 B 3.869961 2.109164 2.109164 3.597509 1.195481 12 B 2.109163 2.109163 3.869961 3.597509 3.597509 6 7 8 9 10 6 H 0.000000 7 N 4.055798 0.000000 8 N 2.293060 2.442028 0.000000 9 N 2.293060 2.442028 2.442028 0.000000 10 B 3.597510 1.430588 2.860317 1.430589 0.000000 11 B 3.597510 1.430588 1.430589 2.860317 2.512186 12 B 1.195482 2.860316 1.430588 1.430588 2.512186 11 12 11 B 0.000000 12 B 2.512186 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 2.095391 -1.209775 0.000000 2 1 0 -2.095391 -1.209775 0.000000 3 1 0 0.000000 2.419549 0.000000 4 1 0 2.291410 1.322946 0.000000 5 1 0 -2.291410 1.322946 0.000000 6 1 0 0.000000 -2.645892 0.000000 7 7 0 0.000000 1.409905 0.000000 8 7 0 -1.221014 -0.704953 0.000000 9 7 0 1.221014 -0.704953 0.000000 10 5 0 1.256093 0.725206 0.000000 11 5 0 -1.256093 0.725206 0.000000 12 5 0 0.000000 -1.450411 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683552 5.2683552 2.6341776 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 197.7410412642 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581123 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 5.92D+00 6.55D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.05D-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. 9 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= 2.42D-12 2.97D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 6.51D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31552 -14.31552 -14.31552 -6.74685 -6.74685 Alpha occ. eigenvalues -- -6.74685 -0.88858 -0.83524 -0.83524 -0.55148 Alpha occ. eigenvalues -- -0.52453 -0.52453 -0.43422 -0.43422 -0.43206 Alpha occ. eigenvalues -- -0.38632 -0.36137 -0.31978 -0.31978 -0.27600 Alpha occ. eigenvalues -- -0.27600 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08942 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24264 Alpha virt. eigenvalues -- 0.27190 0.27190 0.28693 0.34537 0.34537 Alpha virt. eigenvalues -- 0.42111 0.45519 0.45519 0.47909 0.47909 Alpha virt. eigenvalues -- 0.50095 0.55317 0.55317 0.63685 0.67009 Alpha virt. eigenvalues -- 0.76389 0.76389 0.79009 0.79009 0.83796 Alpha virt. eigenvalues -- 0.83796 0.87422 0.88043 0.88491 0.88907 Alpha virt. eigenvalues -- 0.88907 1.02087 1.07177 1.07177 1.09345 Alpha virt. eigenvalues -- 1.11142 1.12860 1.20987 1.20987 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30820 1.30820 1.31021 1.42159 Alpha virt. eigenvalues -- 1.42159 1.49833 1.66258 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80280 1.80280 1.84822 1.84822 1.91413 Alpha virt. eigenvalues -- 1.93267 1.93267 1.98916 2.14863 2.14863 Alpha virt. eigenvalues -- 2.29930 2.32478 2.33069 2.33069 2.34691 Alpha virt. eigenvalues -- 2.34691 2.35686 2.37696 2.37696 2.44110 Alpha virt. eigenvalues -- 2.47267 2.49558 2.49558 2.59830 2.59830 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73526 2.89994 2.89994 Alpha virt. eigenvalues -- 2.90098 3.11382 3.14757 3.14757 3.15190 Alpha virt. eigenvalues -- 3.44153 3.44153 3.56627 3.62919 3.62919 Alpha virt. eigenvalues -- 4.02061 4.16655 4.16655 4.31228 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31552 -14.31552 -14.31552 -6.74685 -6.74685 1 1 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 2 2S 0.00027 0.00016 -0.00033 0.00025 0.00040 3 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 4 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 7 2S -0.00027 0.00016 -0.00033 0.00025 -0.00040 8 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 9 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 12 2S 0.00000 -0.00031 -0.00033 0.00025 0.00000 13 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00052 17 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 18 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 19 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 22 2S 0.00000 0.00000 0.00006 0.00410 0.00031 23 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 24 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 27 2S 0.00000 -0.00001 0.00006 0.00410 0.00000 28 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 29 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00098 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00858 0.00000 37 3PX 0.00003 0.00000 0.00000 0.00000 -0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00494 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00041 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY -0.00003 0.00000 0.00000 0.00000 -0.00035 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 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S 0.02460 -0.01420 0.02017 0.00098 0.00013 48 2PX -0.00028 0.00016 -0.00021 0.00033 -0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00858 -0.00103 52 3PX 0.00009 -0.00004 -0.00009 -0.00428 -0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00247 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY 0.00010 -0.00007 0.00005 -0.00018 0.00002 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 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 62 2S -0.02460 -0.01420 0.02017 0.00098 -0.00013 63 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 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-0.00603 87 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 88 4XY 0.00000 -0.00013 -0.00009 0.00021 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.57326 -0.70198 92 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 93 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 94 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00041 -0.00024 -0.00054 -0.00459 0.00845 97 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00199 98 3PY 0.00022 -0.00024 0.00004 -0.00283 -0.00169 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 101 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 102 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 103 4XY 0.00000 0.00013 0.00009 -0.00021 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.57326 0.00000 107 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0.00000 0.00000 0.00000 102 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 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 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 107 2S 0.00000 -0.00038 -0.00008 -0.00131 0.00000 108 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 109 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00079 -0.00252 0.00000 112 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 113 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 116 4YY 0.00000 0.00016 0.00007 0.00060 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 118 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 97 98 99 100 96 3S 0.07626 97 3PX 0.00000 0.02303 98 3PY 0.00000 0.00000 0.02058 99 3PZ 0.00000 0.00000 0.00000 0.03345 100 4XX 0.00242 0.00000 0.00000 0.00000 0.00350 101 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 102 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 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 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 107 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 108 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 109 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00339 0.00030 -0.00002 0.00000 0.00013 112 3PX -0.00016 -0.00056 -0.00304 0.00000 0.00021 113 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 116 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 117 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 118 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ -0.00014 0.00100 103 4XY 0.00000 0.00000 0.00347 104 4XZ 0.00000 0.00000 0.00000 0.00093 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00001 0.00014 0.00000 0.00000 108 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 109 2PY 0.00012 0.00000 0.00037 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 111 3S -0.00021 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 113 3PY 0.00053 -0.00013 0.00007 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20676 108 2PX 0.00000 0.00000 0.29955 109 2PY 0.00000 0.00000 0.00000 0.32131 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 111 3S -0.01752 0.09218 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.03720 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.02558 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03777 115 4XX -0.00187 0.00398 0.00000 0.00000 0.00000 116 4YY -0.00188 0.00185 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 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 0.07626 112 3PX 0.00000 0.01935 113 3PY 0.00000 0.00000 0.02426 114 3PZ 0.00000 0.00000 0.00000 0.03345 115 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 116 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 117 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 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 0.00281 117 4ZZ 0.00007 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00171 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 H 1S 0.52086 2 2S 0.20134 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52086 7 2S 0.20134 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00700 11 3 H 1S 0.52086 12 2S 0.20134 13 3PX 0.00600 14 3PY 0.01429 15 3PZ 0.00700 16 4 H 1S 0.52861 17 2S 0.55222 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52861 22 2S 0.55222 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52861 27 2S 0.55222 28 3PX 0.00042 29 3PY 0.00512 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77177 33 2PX 0.88753 34 2PY 0.80678 35 2PZ 0.86385 36 3S 0.79850 37 3PX 0.33537 38 3PY 0.34992 39 3PZ 0.68629 40 4XX -0.00297 41 4YY -0.00370 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77177 48 2PX 0.82697 49 2PY 0.86734 50 2PZ 0.86385 51 3S 0.79850 52 3PX 0.34628 53 3PY 0.33901 54 3PZ 0.68629 55 4XX -0.00542 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77177 63 2PX 0.82697 64 2PY 0.86734 65 2PZ 0.86385 66 3S 0.79850 67 3PX 0.34628 68 3PY 0.33901 69 3PZ 0.68629 70 4XX -0.00542 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54673 78 2PX 0.63433 79 2PY 0.61139 80 2PZ 0.25163 81 3S 0.24550 82 3PX 0.09927 83 3PY 0.05926 84 3PZ 0.16720 85 4XX 0.02595 86 4YY 0.02929 87 4ZZ -0.02133 88 4XY 0.02979 89 4XZ 0.00820 90 4YZ 0.01362 91 11 B 1S 1.99177 92 2S 0.54673 93 2PX 0.63433 94 2PY 0.61139 95 2PZ 0.25163 96 3S 0.24550 97 3PX 0.09927 98 3PY 0.05926 99 3PZ 0.16720 100 4XX 0.02595 101 4YY 0.02929 102 4ZZ -0.02133 103 4XY 0.02979 104 4XZ 0.00820 105 4YZ 0.01362 106 12 B 1S 1.99177 107 2S 0.54673 108 2PX 0.59993 109 2PY 0.64580 110 2PZ 0.25163 111 3S 0.24550 112 3PX 0.03925 113 3PY 0.11928 114 3PZ 0.16720 115 4XX 0.02932 116 4YY 0.02265 117 4ZZ -0.02133 118 4XY 0.03305 119 4XZ 0.01633 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455049 -0.000107 -0.000107 -0.003440 0.000008 -0.003440 2 H -0.000107 0.455049 -0.000107 0.000008 -0.003440 -0.003440 3 H -0.000107 -0.000107 0.455049 -0.003440 -0.003440 0.000008 4 H -0.003440 0.000008 -0.003440 0.779838 -0.000098 -0.000098 5 H 0.000008 -0.003440 -0.003440 -0.000098 0.779838 -0.000098 6 H -0.003440 -0.003440 0.000008 -0.000098 -0.000098 0.779838 7 N 0.002234 0.002234 0.356282 -0.037370 -0.037370 -0.000060 8 N 0.002234 0.356282 0.002234 -0.000060 -0.037370 -0.037370 9 N 0.356282 0.002234 0.002234 -0.037370 -0.000060 -0.037370 10 B -0.030030 0.000832 -0.030030 0.383105 0.002913 0.002913 11 B 0.000832 -0.030030 -0.030030 0.002913 0.383105 0.002913 12 B -0.030030 -0.030030 0.000832 0.002913 0.002913 0.383105 7 8 9 10 11 12 1 H 0.002234 0.002234 0.356282 -0.030030 0.000832 -0.030030 2 H 0.002234 0.356282 0.002234 0.000832 -0.030030 -0.030030 3 H 0.356282 0.002234 0.002234 -0.030030 -0.030030 0.000832 4 H -0.037370 -0.000060 -0.037370 0.383105 0.002913 0.002913 5 H -0.037370 -0.037370 -0.000060 0.002913 0.383105 0.002913 6 H -0.000060 -0.037370 -0.037370 0.002913 0.002913 0.383105 7 N 6.334807 -0.026493 -0.026493 0.460146 0.460146 -0.017061 8 N -0.026493 6.334807 -0.026493 -0.017061 0.460146 0.460146 9 N -0.026493 -0.026493 6.334807 0.460146 -0.017061 0.460146 10 B 0.460146 -0.017061 0.460146 3.477705 -0.009010 -0.009010 11 B 0.460146 0.460146 -0.017061 -0.009010 3.477705 -0.009010 12 B -0.017061 0.460146 0.460146 -0.009010 -0.009010 3.477705 Mulliken charges: 1 1 H 0.250517 2 H 0.250517 3 H 0.250517 4 H -0.086897 5 H -0.086897 6 H -0.086897 7 N -0.471002 8 N -0.471002 9 N -0.471002 10 B 0.307383 11 B 0.307383 12 B 0.307383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220485 8 N -0.220485 9 N -0.220485 10 B 0.220485 11 B 0.220485 12 B 0.220485 APT charges: 1 1 H 0.189244 2 H 0.189244 3 H 0.189252 4 H -0.206663 5 H -0.206663 6 H -0.206657 7 N -0.820914 8 N -0.820868 9 N -0.820868 10 B 0.838267 11 B 0.838267 12 B 0.838261 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631662 8 N -0.631624 9 N -0.631624 10 B 0.631604 11 B 0.631604 12 B 0.631603 Electronic spatial extent (au): = 476.2955 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= -33.2514 YY= -33.2514 ZZ= -36.8216 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1900 YY= 1.1900 ZZ= -2.3801 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.4241 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.4241 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.9057 YYYY= -303.9057 ZZZZ= -36.6046 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.3019 XXZZ= -61.7630 YYZZ= -61.7630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977410412642D+02 E-N=-9.594818875088D+02 KE= 2.403791471034D+02 Symmetry A1 KE= 1.512544163078D+02 Symmetry A2 KE= 2.951012450779D+00 Symmetry B1 KE= 8.093639100530D+01 Symmetry B2 KE= 5.237327339563D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315523 21.954825 2 (E')--O -14.315523 21.954825 3 (A1')--O -14.315520 21.954760 4 (A1')--O -6.746853 10.796670 5 (E')--O -6.746845 10.794932 6 (E')--O -6.746845 10.794932 7 (A1')--O -0.888580 1.825100 8 (E')--O -0.835236 1.979303 9 (E')--O -0.835236 1.979303 10 (A1')--O -0.551482 1.276753 11 (E')--O -0.524526 1.473264 12 (E')--O -0.524526 1.473264 13 (E')--O -0.434219 1.481643 14 (E')--O -0.434219 1.481643 15 (A2')--O -0.432057 1.596654 16 (A1')--O -0.386323 0.902384 17 (A2")--O -0.361371 1.143157 18 (E')--O -0.319782 1.187575 19 (E')--O -0.319782 1.187575 20 (E")--O -0.275998 1.475506 21 (E")--O -0.275998 1.475506 22 (E")--V 0.024236 1.052962 23 (E")--V 0.024236 1.052962 24 (A1')--V 0.089425 1.040054 25 (E')--V 0.118227 1.085613 26 (E')--V 0.118227 1.085613 27 (A2")--V 0.124946 1.392860 28 (A1')--V 0.169001 1.092177 29 (E')--V 0.196429 1.111344 30 (E')--V 0.196429 1.111344 31 (A2')--V 0.242636 0.752497 32 (E')--V 0.271896 1.069690 33 (E')--V 0.271896 1.069690 34 (A1')--V 0.286930 1.027987 35 (E')--V 0.345372 1.608562 36 (E')--V 0.345372 1.608562 37 (A2")--V 0.421105 1.588725 38 (E')--V 0.455191 1.253730 39 (E')--V 0.455191 1.253730 40 (E")--V 0.479092 1.516981 41 (E")--V 0.479092 1.516981 42 (A1')--V 0.500948 1.392844 43 (E')--V 0.553166 2.134290 44 (E')--V 0.553166 2.134290 45 (A1')--V 0.636855 3.005903 46 (A2')--V 0.670093 2.914006 47 (E')--V 0.763890 2.071984 48 (E')--V 0.763890 2.071984 49 (E")--V 0.790095 2.857621 50 (E")--V 0.790095 2.857621 51 (E')--V 0.837963 2.552561 52 (E')--V 0.837963 2.552561 53 (A1')--V 0.874221 1.937908 54 (A2")--V 0.880428 2.876487 55 (A1')--V 0.884914 2.836136 56 (E')--V 0.889069 2.602408 57 (E')--V 0.889069 2.602408 58 (A2')--V 1.020870 2.262257 59 (E')--V 1.071766 2.406031 60 (E')--V 1.071766 2.406031 61 (A1")--V 1.093448 2.039244 62 (A1')--V 1.111424 2.632651 63 (A2")--V 1.128601 2.031914 64 (E")--V 1.209871 2.101338 65 (E")--V 1.209871 2.101338 66 (E')--V 1.247118 2.313567 67 (E')--V 1.247118 2.313567 68 (E")--V 1.308200 2.291239 69 (E")--V 1.308200 2.291239 70 (A1')--V 1.310206 2.176229 71 (E')--V 1.421594 2.745994 72 (E')--V 1.421594 2.745994 73 (A1')--V 1.498328 2.514196 74 (A2')--V 1.662585 3.324700 75 (E')--V 1.744715 3.157839 76 (E')--V 1.744715 3.157839 77 (E')--V 1.802800 3.023963 78 (E')--V 1.802800 3.023963 79 (E")--V 1.848216 2.818497 80 (E")--V 1.848216 2.818497 81 (A2")--V 1.914134 2.886745 82 (E')--V 1.932671 3.311284 83 (E')--V 1.932671 3.311284 84 (A1')--V 1.989159 3.271092 85 (E")--V 2.148625 3.311099 86 (E")--V 2.148625 3.311099 87 (A2')--V 2.299304 3.602921 88 (A2")--V 2.324783 3.123536 89 (E')--V 2.330693 3.547586 90 (E')--V 2.330693 3.547586 91 (E")--V 2.346914 3.140546 92 (E")--V 2.346914 3.140546 93 (A1')--V 2.356858 3.796673 94 (E')--V 2.376955 3.712605 95 (E')--V 2.376955 3.712605 96 (A2')--V 2.441100 3.420368 97 (A1")--V 2.472671 3.627631 98 (E')--V 2.495585 3.782820 99 (E')--V 2.495585 3.782820 100 (E")--V 2.598298 3.553972 101 (E")--V 2.598298 3.553972 102 (E')--V 2.711246 4.140687 103 (E')--V 2.711246 4.140687 104 (A2")--V 2.735263 3.729496 105 (E')--V 2.899941 4.500217 106 (E')--V 2.899941 4.500217 107 (A1')--V 2.900976 4.662187 108 (A2')--V 3.113816 4.565056 109 (E')--V 3.147574 4.607036 110 (E')--V 3.147574 4.607036 111 (A1')--V 3.151897 5.004633 112 (E')--V 3.441528 5.693426 113 (E')--V 3.441528 5.693426 114 (A1')--V 3.566267 6.696228 115 (E')--V 3.629187 7.639373 116 (E')--V 3.629187 7.639373 117 (A1')--V 4.020611 7.866710 118 (E')--V 4.166552 9.794703 119 (E')--V 4.166552 9.794703 120 (A1')--V 4.312282 8.872735 Total kinetic energy from orbitals= 2.403791471034D+02 Exact polarizability: 62.447 0.000 62.445 0.000 0.000 27.637 Approx polarizability: 84.817 0.000 84.817 0.000 0.000 40.285 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency and MOs Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56560 0.16540 2 H 1 S Ryd( 2S) 0.00101 0.62877 3 H 1 px Ryd( 2p) 0.00049 2.94729 4 H 1 py Ryd( 2p) 0.00040 2.65605 5 H 1 pz Ryd( 2p) 0.00039 2.26812 6 H 2 S Val( 1S) 0.56560 0.16540 7 H 2 S Ryd( 2S) 0.00101 0.62877 8 H 2 px Ryd( 2p) 0.00049 2.94729 9 H 2 py Ryd( 2p) 0.00040 2.65605 10 H 2 pz Ryd( 2p) 0.00039 2.26812 11 H 3 S Val( 1S) 0.56560 0.16540 12 H 3 S Ryd( 2S) 0.00101 0.62877 13 H 3 px Ryd( 2p) 0.00035 2.51043 14 H 3 py Ryd( 2p) 0.00053 3.09291 15 H 3 pz Ryd( 2p) 0.00039 2.26812 16 H 4 S Val( 1S) 1.07588 0.00981 17 H 4 S Ryd( 2S) 0.00025 0.73761 18 H 4 px Ryd( 2p) 0.00031 2.82173 19 H 4 py Ryd( 2p) 0.00011 2.54011 20 H 4 pz Ryd( 2p) 0.00001 2.22580 21 H 5 S Val( 1S) 1.07588 0.00981 22 H 5 S Ryd( 2S) 0.00025 0.73761 23 H 5 px Ryd( 2p) 0.00031 2.82173 24 H 5 py Ryd( 2p) 0.00011 2.54011 25 H 5 pz Ryd( 2p) 0.00001 2.22580 26 H 6 S Val( 1S) 1.07588 0.00981 27 H 6 S Ryd( 2S) 0.00025 0.73761 28 H 6 px Ryd( 2p) 0.00001 2.39930 29 H 6 py Ryd( 2p) 0.00042 2.96254 30 H 6 pz Ryd( 2p) 0.00001 2.22580 31 N 7 S Cor( 1S) 1.99943 -14.13066 32 N 7 S Val( 2S) 1.38314 -0.58964 33 N 7 S Ryd( 3S) 0.00034 1.59141 34 N 7 S Ryd( 4S) 0.00002 3.78900 35 N 7 px Val( 2p) 1.60178 -0.28170 36 N 7 px Ryd( 3p) 0.00094 1.15424 37 N 7 py Val( 2p) 1.48632 -0.22349 38 N 7 py Ryd( 3p) 0.00238 1.28116 39 N 7 pz Val( 2p) 1.62707 -0.22319 40 N 7 pz Ryd( 3p) 0.00005 0.82004 41 N 7 dxy Ryd( 3d) 0.00014 2.54190 42 N 7 dxz Ryd( 3d) 0.00004 1.98316 43 N 7 dyz Ryd( 3d) 0.00007 1.94415 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73117 45 N 7 dz2 Ryd( 3d) 0.00040 2.36142 46 N 8 S Cor( 1S) 1.99943 -14.13066 47 N 8 S Val( 2S) 1.38314 -0.58964 48 N 8 S Ryd( 3S) 0.00034 1.59141 49 N 8 S Ryd( 4S) 0.00002 3.78900 50 N 8 px Val( 2p) 1.51518 -0.23804 51 N 8 px Ryd( 3p) 0.00202 1.24943 52 N 8 py Val( 2p) 1.57291 -0.26715 53 N 8 py Ryd( 3p) 0.00130 1.18597 54 N 8 pz Val( 2p) 1.62707 -0.22319 55 N 8 pz Ryd( 3p) 0.00005 0.82004 56 N 8 dxy Ryd( 3d) 0.00033 2.68385 57 N 8 dxz Ryd( 3d) 0.00006 1.95390 58 N 8 dyz Ryd( 3d) 0.00005 1.97341 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58922 60 N 8 dz2 Ryd( 3d) 0.00040 2.36142 61 N 9 S Cor( 1S) 1.99943 -14.13066 62 N 9 S Val( 2S) 1.38314 -0.58964 63 N 9 S Ryd( 3S) 0.00034 1.59141 64 N 9 S Ryd( 4S) 0.00002 3.78900 65 N 9 px Val( 2p) 1.51518 -0.23804 66 N 9 px Ryd( 3p) 0.00202 1.24943 67 N 9 py Val( 2p) 1.57291 -0.26715 68 N 9 py Ryd( 3p) 0.00130 1.18597 69 N 9 pz Val( 2p) 1.62707 -0.22319 70 N 9 pz Ryd( 3p) 0.00005 0.82004 71 N 9 dxy Ryd( 3d) 0.00033 2.68385 72 N 9 dxz Ryd( 3d) 0.00006 1.95390 73 N 9 dyz Ryd( 3d) 0.00005 1.97341 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58922 75 N 9 dz2 Ryd( 3d) 0.00040 2.36142 76 B 10 S Cor( 1S) 1.99917 -6.65190 77 B 10 S Val( 2S) 0.62929 0.06990 78 B 10 S Ryd( 3S) 0.00092 0.77068 79 B 10 S Ryd( 4S) 0.00018 3.14012 80 B 10 px Val( 2p) 0.68987 0.19733 81 B 10 px Ryd( 3p) 0.00366 0.57888 82 B 10 py Val( 2p) 0.54933 0.19362 83 B 10 py Ryd( 3p) 0.00447 0.49247 84 B 10 pz Val( 2p) 0.37014 0.01423 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00150 2.20011 87 B 10 dxz Ryd( 3d) 0.00072 1.52565 88 B 10 dyz Ryd( 3d) 0.00102 1.56182 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08634 90 B 10 dz2 Ryd( 3d) 0.00050 1.90417 91 B 11 S Cor( 1S) 1.99917 -6.65190 92 B 11 S Val( 2S) 0.62929 0.06990 93 B 11 S Ryd( 3S) 0.00092 0.77068 94 B 11 S Ryd( 4S) 0.00018 3.14012 95 B 11 px Val( 2p) 0.68987 0.19733 96 B 11 px Ryd( 3p) 0.00366 0.57888 97 B 11 py Val( 2p) 0.54933 0.19362 98 B 11 py Ryd( 3p) 0.00447 0.49247 99 B 11 pz Val( 2p) 0.37014 0.01423 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00150 2.20011 102 B 11 dxz Ryd( 3d) 0.00072 1.52565 103 B 11 dyz Ryd( 3d) 0.00102 1.56182 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08634 105 B 11 dz2 Ryd( 3d) 0.00050 1.90417 106 B 12 S Cor( 1S) 1.99917 -6.65190 107 B 12 S Val( 2S) 0.62929 0.06990 108 B 12 S Ryd( 3S) 0.00092 0.77068 109 B 12 S Ryd( 4S) 0.00018 3.14012 110 B 12 px Val( 2p) 0.47907 0.19176 111 B 12 px Ryd( 3p) 0.00487 0.44926 112 B 12 py Val( 2p) 0.76013 0.19919 113 B 12 py Ryd( 3p) 0.00326 0.62209 114 B 12 pz Val( 2p) 0.37014 0.01423 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00190 2.02946 117 B 12 dxz Ryd( 3d) 0.00118 1.57991 118 B 12 dyz Ryd( 3d) 0.00057 1.50756 119 B 12 dx2y2 Ryd( 3d) 0.00137 2.25699 120 B 12 dz2 Ryd( 3d) 0.00050 1.90417 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43212 0.00000 0.56560 0.00228 0.56788 H 2 0.43212 0.00000 0.56560 0.00228 0.56788 H 3 0.43212 0.00000 0.56560 0.00228 0.56788 H 4 -0.07657 0.00000 1.07588 0.00069 1.07657 H 5 -0.07657 0.00000 1.07588 0.00069 1.07657 H 6 -0.07657 0.00000 1.07588 0.00069 1.07657 N 7 -1.10252 1.99943 6.09831 0.00478 8.10252 N 8 -1.10252 1.99943 6.09831 0.00478 8.10252 N 9 -1.10252 1.99943 6.09831 0.00478 8.10252 B 10 0.74697 1.99917 2.23864 0.01522 4.25303 B 11 0.74697 1.99917 2.23864 0.01522 4.25303 B 12 0.74697 1.99917 2.23864 0.01522 4.25303 ======================================================================= * Total * 0.00000 11.99579 29.93527 0.06894 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93527 ( 99.7842% of 30) Natural Minimal Basis 41.93106 ( 99.8359% of 42) Natural Rydberg Basis 0.06894 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.57) H 2 1S( 0.57) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 1.08) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) N 8 [core]2S( 1.38)2p( 4.72) N 9 [core]2S( 1.38)2p( 4.72) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) 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 40.69816 1.30184 6 12 0 3 3 3 0.03 2(2) 1.90 40.69816 1.30184 6 12 0 3 3 3 0.03 3(1) 1.80 41.27959 0.72041 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28380 ( 97.613% of 30) ================== ============================ Total Lewis 41.27959 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04329 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72041 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98494) BD ( 1) H 1 - N 9 ( 28.07%) 0.5298* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.93%) 0.8481* N 9 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 2. (1.98494) BD ( 1) H 2 - N 8 ( 28.07%) 0.5298* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.93%) 0.8481* N 8 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 3. (1.98494) BD ( 1) H 3 - N 7 ( 28.07%) 0.5298* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.93%) 0.8481* N 7 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 4. (1.98669) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 10 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.6842 -0.0234 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 5. (1.98669) BD ( 1) H 5 - B 11 ( 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 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 -0.6842 0.0234 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98669) BD ( 1) H 6 - B 12 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 12 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) -0.0006 0.6117 0.0129 -0.0016 0.0000 0.0000 -0.7901 0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 7. (1.98437) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.7071 -0.0001 -0.3381 0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7258 -0.0212 0.3934 0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (1.82091) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 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 -0.0314 0.0000 -0.0574 0.0220 0.0000 0.0000 9. (1.98437) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.7071 -0.0001 0.3381 -0.0160 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7258 -0.0212 -0.3934 -0.0539 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 10. (1.98437) BD ( 1) N 8 - B 11 ( 76.47%) 0.8745* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.0608 -0.0138 0.7814 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.0222 -0.0360 -0.8252 -0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0449 -0.0206 11. (1.82091) BD ( 2) N 8 - B 11 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0038 0.0028 0.0000 0.0000 ( 11.79%) 0.3433* B 11 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 -0.0314 0.0000 0.0096 -0.0607 0.0000 0.0000 12. (1.98437) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.6463 0.0139 0.4433 0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 12 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7036 0.0573 -0.4319 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 13. (1.98437) BD ( 1) N 9 - B 10 ( 76.47%) 0.8745* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.0608 0.0138 0.7814 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 10 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.0222 0.0360 -0.8252 -0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 -0.0449 -0.0206 14. (1.98437) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.6463 -0.0139 0.4433 0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 -0.0028 0.0085 ( 23.53%) 0.4851* B 12 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.7036 -0.0573 -0.4319 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 15. (1.82091) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0043 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 12 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 -0.0314 0.0000 0.0477 0.0387 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 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 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 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 20. (1.99917) CR ( 1) B 11 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 21. (1.99917) CR ( 1) B 12 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 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 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 0.5000 0.8660 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.88( 98.48%) 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%)p64.88( 98.48%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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 1.0000 0.0000 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.88( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0304 0.0175 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0304 0.0175 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. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0351 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.16%)p99.99( 99.84%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0000 0.0000 0.0039 0.9618 0.0000 0.0000 0.0000 0.0000 0.0000 0.2608 -0.0003 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0000 0.0000 0.0051 0.0347 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3779 -0.2071 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 54. (0.00001) RY*( 9) N 7 s( 13.17%)p 0.55( 7.20%)d 6.05( 79.63%) 55. (0.00001) RY*(10) N 7 s( 5.24%)p 0.01( 0.03%)d18.09( 94.73%) 56. (0.00156) RY*( 1) N 8 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2259 0.0000 0.0000 -0.1304 -0.0003 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 -0.0044 -0.0300 -0.0026 -0.0173 0.0000 0.0000 0.3273 0.0000 0.0000 0.1890 -0.2071 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 64. (0.00001) RY*( 9) N 8 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.58%) 65. (0.00001) RY*(10) N 8 s( 5.19%)p 0.01( 0.03%)d18.27( 94.78%) 66. (0.00156) RY*( 1) N 9 s( 0.70%)p99.99( 92.50%)d 9.74( 6.80%) 0.0000 -0.0250 0.0777 -0.0179 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2259 0.0000 0.0000 -0.1304 -0.0003 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.30%)p 0.00( 0.12%)d 0.23( 18.57%) 0.0000 -0.0044 0.8810 0.1922 0.0044 0.0300 -0.0026 -0.0173 0.0000 0.0000 -0.3273 0.0000 0.0000 0.1890 -0.2071 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.21%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 74. (0.00001) RY*( 9) N 9 s( 13.20%)p 0.55( 7.21%)d 6.03( 79.58%) 75. (0.00001) RY*(10) N 9 s( 5.19%)p 0.01( 0.03%)d18.27( 94.78%) 76. (0.00333) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 -0.0350 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0482 77. (0.00273) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0410 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0114 0.0000 78. (0.00202) RY*( 3) B 10 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 -0.0477 0.0161 0.0000 -0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.74%)p 0.03( 3.02%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 -0.0257 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2758 0.0000 0.0000 0.1592 0.0303 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0089 -0.0499 -0.0155 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0067 -0.1173 0.0038 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1691 0.0140 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 0.0000 -0.5162 -0.3192 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 86. (0.00333) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 0.0350 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0482 87. (0.00273) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0410 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0066 0.0000 0.0000 0.0114 0.0000 88. (0.00202) RY*( 3) B 11 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 0.0477 -0.0161 0.0000 0.4913 0.8695 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.74%)p 0.03( 3.02%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0257 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2758 0.0000 0.0000 0.1592 0.0303 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0089 -0.0499 -0.0155 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0067 0.1173 0.0038 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1691 0.0140 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 0.0000 0.5345 -0.2874 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.73%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 96. (0.00333) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0052 0.0135 0.0299 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0482 97. (0.00273) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 0.0000 98. (0.00202) RY*( 3) B 12 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 -0.0477 0.0161 0.0000 0.9987 0.0093 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.74%)p 0.03( 3.02%)d 0.12( 10.23%) 0.0000 0.0145 0.9312 0.0054 0.0000 0.0000 0.0297 -0.1714 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3185 0.0303 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0179 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3381 0.0140 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.17%)d 0.58( 36.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.7948 0.0000 -0.0183 0.6066 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 104. (0.00000) RY*( 9) B 12 s( 26.29%)p 0.57( 14.95%)d 2.23( 58.75%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 106. (0.01233) BD*( 1) H 1 - N 9 ( 71.93%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.07%) -0.5298* N 9 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.7604 0.0113 -0.4390 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 107. (0.01233) BD*( 1) H 2 - N 8 ( 71.93%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.07%) -0.5298* N 8 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) 0.0002 -0.4779 0.0114 -0.0006 0.7604 0.0113 0.4390 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 108. (0.01233) BD*( 1) H 3 - N 7 ( 71.93%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.07%) -0.5298* N 7 s( 22.85%)p 3.38( 77.12%)d 0.00( 0.03%) -0.0002 0.4779 -0.0114 0.0006 0.0000 0.0000 0.8781 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 109. (0.00616) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 10 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) 0.0006 -0.6117 -0.0129 0.0016 -0.6842 0.0234 -0.3950 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 110. (0.00616) BD*( 1) H 5 - B 11 ( 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 11 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) 0.0006 -0.6117 -0.0129 0.0016 0.6842 -0.0234 -0.3950 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.00616) BD*( 1) H 6 - B 12 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 12 s( 37.44%)p 1.67( 62.50%)d 0.00( 0.07%) 0.0006 -0.6117 -0.0129 0.0016 0.0000 0.0000 0.7901 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 112. (0.01541) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.7071 0.0001 0.3381 -0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 0.0085 ( 76.47%) -0.8745* B 10 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.7258 0.0212 -0.3934 -0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (0.17641) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 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 0.0314 0.0000 0.0574 -0.0220 0.0000 0.0000 114. (0.01541) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.7071 0.0001 -0.3381 0.0160 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7258 0.0212 0.3934 0.0539 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 115. (0.01541) BD*( 1) N 8 - B 11 ( 23.53%) 0.4851* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 0.0608 0.0138 -0.7814 0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 -0.0222 0.0360 0.8252 0.0453 0.0000 0.0000 0.0056 0.0000 0.0000 0.0449 0.0206 116. (0.17641) BD*( 2) N 8 - B 11 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0038 -0.0028 0.0000 0.0000 ( 88.21%) -0.9392* B 11 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 0.0314 0.0000 -0.0096 0.0607 0.0000 0.0000 117. (0.01541) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 0.6463 -0.0139 -0.4433 -0.0079 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 -0.7036 -0.0573 0.4319 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 118. (0.01541) BD*( 1) N 9 - B 10 ( 23.53%) 0.4851* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 -0.6208 -0.0043 0.0001 -0.0608 -0.0138 -0.7814 0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 10 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) 0.0003 -0.5589 0.0174 -0.0032 0.0222 -0.0360 0.8252 0.0453 0.0000 0.0000 -0.0056 0.0000 0.0000 0.0449 0.0206 119. (0.01541) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.54%)p 1.59( 61.45%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.6463 0.0139 -0.4433 -0.0079 0.0000 0.0000 0.0066 0.0000 0.0000 0.0028 -0.0085 ( 76.47%) -0.8745* B 12 s( 31.27%)p 2.19( 68.49%)d 0.01( 0.25%) -0.0003 0.5589 -0.0174 0.0032 0.7036 0.0573 0.4319 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 120. (0.17641) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0043 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 12 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 0.0314 0.0000 -0.0477 -0.0387 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) N 7 - B 10 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 10. BD ( 1) N 8 - B 11 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 8 - B 11 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 13. BD ( 1) N 9 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 1) N 9 - B 12 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 15. BD ( 2) N 9 - B 12 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 11 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 211.4 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 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.13 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 12 1.13 1.12 0.032 2. BD ( 1) H 2 - N 8 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 8 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 8 /115. BD*( 1) N 8 - B 11 1.13 1.12 0.032 2. BD ( 1) H 2 - N 8 /117. BD*( 1) N 8 - B 12 1.13 1.12 0.032 2. BD ( 1) H 2 - N 8 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 3. BD ( 1) H 3 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 3. BD ( 1) H 3 - N 7 /112. BD*( 1) N 7 - B 10 1.13 1.12 0.032 3. BD ( 1) H 3 - N 7 /114. BD*( 1) N 7 - B 11 1.13 1.12 0.032 3. BD ( 1) H 3 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 11 3.39 0.91 0.050 4. BD ( 1) H 4 - B 10 /119. BD*( 1) N 9 - B 12 3.39 0.91 0.050 5. BD ( 1) H 5 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 11 /112. BD*( 1) N 7 - B 10 3.39 0.91 0.050 5. BD ( 1) H 5 - B 11 /117. BD*( 1) N 8 - B 12 3.39 0.91 0.050 6. BD ( 1) H 6 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 12 /115. BD*( 1) N 8 - B 11 3.39 0.91 0.050 6. BD ( 1) H 6 - B 12 /118. BD*( 1) N 9 - B 10 3.39 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.01 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.024 8. BD ( 2) N 7 - B 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.17 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /116. BD*( 2) N 8 - B 11 37.59 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 7 1.64 1.18 0.039 9. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.01 1.19 0.069 9. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.024 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /107. BD*( 1) H 2 - N 8 1.64 1.18 0.039 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.01 1.19 0.069 10. BD ( 1) N 8 - B 11 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.024 11. BD ( 2) N 8 - B 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 11. BD ( 2) N 8 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 11 /102. RY*( 7) B 12 1.17 1.08 0.033 11. BD ( 2) N 8 - B 11 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 11. BD ( 2) N 8 - B 11 /120. BD*( 2) N 9 - B 12 37.59 0.33 0.100 12. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - N 8 1.64 1.18 0.039 12. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - B 11 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.024 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.01 1.19 0.069 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /108. BD*( 1) H 3 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /111. BD*( 1) H 6 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.024 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 12 5.01 1.19 0.069 14. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.024 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.01 1.19 0.069 15. BD ( 2) N 9 - B 12 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 82. RY*( 7) B 10 1.17 1.08 0.033 15. BD ( 2) N 9 - B 12 /113. BD*( 2) N 7 - B 10 37.59 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 0.95 7.14 0.074 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 7 0.95 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 8 0.95 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 7 0.95 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.95 7.14 0.074 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 8 0.95 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 116. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 116. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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 9 1.98494 -0.61505 112(v),117(v),118(g),119(g) 76(v),96(v) 2. BD ( 1) H 2 - N 8 1.98494 -0.61505 114(v),119(v),115(g),117(g) 86(v),96(v) 3. BD ( 1) H 3 - N 7 1.98494 -0.61505 115(v),118(v),112(g),114(g) 76(v),86(v) 4. BD ( 1) H 4 - B 10 1.98669 -0.40370 114(v),119(v),46(v),66(v) 5. BD ( 1) H 5 - B 11 1.98669 -0.40370 112(v),117(v),46(v),56(v) 6. BD ( 1) H 6 - B 12 1.98669 -0.40370 115(v),118(v),56(v),66(v) 7. BD ( 1) N 7 - B 10 1.98437 -0.68877 114(g),106(v),108(g),110(v) 87(v),115(v) 8. BD ( 2) N 7 - B 10 1.82091 -0.27147 116(v),92(v),88(v),31(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98437 -0.68877 112(g),107(v),108(g),109(v) 77(v),118(v) 10. BD ( 1) N 8 - B 11 1.98437 -0.68877 117(g),108(v),107(g),111(v) 97(v),119(v) 11. BD ( 2) N 8 - B 11 1.82091 -0.27147 120(v),102(v),98(v),27(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98437 -0.68877 115(g),106(v),107(g),110(v) 87(v),114(v) 13. BD ( 1) N 9 - B 10 1.98437 -0.68877 119(g),108(v),106(g),111(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98437 -0.68877 118(g),107(v),106(g),109(v) 77(v),112(v) 15. BD ( 2) N 9 - B 12 1.82091 -0.27147 113(v),82(v),78(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13100 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13100 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13100 77(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65253 114(v),119(v),106(v),108(v) 20. CR ( 1) B 11 1.99917 -6.65253 112(v),117(v),107(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65253 115(v),118(v),106(v),107(v) 22. RY*( 1) H 1 0.00102 0.69893 23. RY*( 2) H 1 0.00039 2.26812 24. RY*( 3) H 1 0.00035 2.51043 25. RY*( 4) H 1 0.00001 3.01249 26. RY*( 1) H 2 0.00102 0.69893 27. RY*( 2) H 2 0.00039 2.26812 28. RY*( 3) H 2 0.00035 2.51043 29. RY*( 4) H 2 0.00001 3.01249 30. RY*( 1) H 3 0.00102 0.69893 31. RY*( 2) H 3 0.00039 2.26812 32. RY*( 3) H 3 0.00035 2.51043 33. RY*( 4) H 3 0.00001 3.01249 34. RY*( 1) H 4 0.00025 0.73528 35. RY*( 2) H 4 0.00001 2.82156 36. RY*( 3) H 4 0.00001 2.53993 37. RY*( 4) H 4 0.00001 2.22580 38. RY*( 1) H 5 0.00025 0.73528 39. RY*( 2) H 5 0.00001 2.82156 40. RY*( 3) H 5 0.00001 2.53993 41. RY*( 4) H 5 0.00001 2.22580 42. RY*( 1) H 6 0.00025 0.73528 43. RY*( 2) H 6 0.00001 2.39930 44. RY*( 3) H 6 0.00001 2.96219 45. RY*( 4) H 6 0.00001 2.22580 46. RY*( 1) N 7 0.00156 1.47230 47. RY*( 2) N 7 0.00095 1.19008 48. RY*( 3) N 7 0.00010 2.12508 49. RY*( 4) N 7 0.00009 1.25298 50. RY*( 5) N 7 0.00004 1.98312 51. RY*( 6) N 7 0.00003 2.50527 52. RY*( 7) N 7 0.00002 3.43857 53. RY*( 8) N 7 0.00000 1.51115 54. RY*( 9) N 7 0.00001 2.49517 55. RY*( 10) N 7 0.00001 2.22229 56. RY*( 1) N 8 0.00156 1.47230 57. RY*( 2) N 8 0.00095 1.19008 58. RY*( 3) N 8 0.00010 2.12508 59. RY*( 4) N 8 0.00009 1.25298 60. RY*( 5) N 8 0.00004 1.98312 61. RY*( 6) N 8 0.00003 2.50527 62. RY*( 7) N 8 0.00002 3.44190 63. RY*( 8) N 8 0.00000 1.51115 64. RY*( 9) N 8 0.00001 2.49070 65. RY*( 10) N 8 0.00001 2.22343 66. RY*( 1) N 9 0.00156 1.47230 67. RY*( 2) N 9 0.00095 1.19008 68. RY*( 3) N 9 0.00010 2.12508 69. RY*( 4) N 9 0.00009 1.25298 70. RY*( 5) N 9 0.00004 1.98312 71. RY*( 6) N 9 0.00003 2.50527 72. RY*( 7) N 9 0.00002 3.44190 73. RY*( 8) N 9 0.00000 1.51115 74. RY*( 9) N 9 0.00001 2.49070 75. RY*( 10) N 9 0.00001 2.22343 76. RY*( 1) B 10 0.00333 0.91871 77. RY*( 2) B 10 0.00273 0.42617 78. RY*( 3) B 10 0.00202 1.57590 79. RY*( 4) B 10 0.00072 0.92319 80. RY*( 5) B 10 0.00042 2.00884 81. RY*( 6) B 10 0.00021 2.77978 82. RY*( 7) B 10 0.00012 0.81119 83. RY*( 8) B 10 0.00000 2.16715 84. RY*( 9) B 10 0.00000 1.14304 85. RY*( 10) B 10 0.00001 1.89094 86. RY*( 1) B 11 0.00333 0.91871 87. RY*( 2) B 11 0.00273 0.42617 88. RY*( 3) B 11 0.00202 1.57590 89. RY*( 4) B 11 0.00072 0.92319 90. RY*( 5) B 11 0.00042 2.00884 91. RY*( 6) B 11 0.00021 2.77978 92. RY*( 7) B 11 0.00012 0.81119 93. RY*( 8) B 11 0.00000 2.16715 94. RY*( 9) B 11 0.00000 1.14304 95. RY*( 10) B 11 0.00001 1.89094 96. RY*( 1) B 12 0.00333 0.91871 97. RY*( 2) B 12 0.00273 0.42617 98. RY*( 3) B 12 0.00202 1.57590 99. RY*( 4) B 12 0.00072 0.92319 100. RY*( 5) B 12 0.00042 2.00884 101. RY*( 6) B 12 0.00021 2.77978 102. RY*( 7) B 12 0.00012 0.81119 103. RY*( 8) B 12 0.00000 1.14304 104. RY*( 9) B 12 0.00000 2.16952 105. RY*( 10) B 12 0.00001 1.88857 106. BD*( 1) H 1 - N 9 0.01233 0.49156 107. BD*( 1) H 2 - N 8 0.01233 0.49156 108. BD*( 1) H 3 - N 7 0.01233 0.49156 109. BD*( 1) H 4 - B 10 0.00616 0.50906 110. BD*( 1) H 5 - B 11 0.00616 0.50906 111. BD*( 1) H 6 - B 12 0.00616 0.50906 112. BD*( 1) N 7 - B 10 0.01541 0.50516 113. BD*( 2) N 7 - B 10 0.17641 0.06321 116(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01541 0.50516 115. BD*( 1) N 8 - B 11 0.01541 0.50516 116. BD*( 2) N 8 - B 11 0.17641 0.06321 120(v),113(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01541 0.50516 118. BD*( 1) N 9 - B 10 0.01541 0.50516 119. BD*( 1) N 9 - B 12 0.01541 0.50516 120. BD*( 2) N 9 - B 12 0.17641 0.06321 116(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27959 ( 98.2847%) Valence non-Lewis 0.67712 ( 1.6122%) Rydberg non-Lewis 0.04329 ( 0.1031%) ------------------------------- 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 --- -11.9009 -11.5537 -7.0446 -0.0106 0.0475 0.0879 Low frequencies --- 289.2479 289.2558 403.9297 Diagonal vibrational polarizability: 7.3717038 7.3707335 14.2419625 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 -- 289.2479 289.2558 403.9297 Red. masses -- 2.9349 2.9350 1.9309 Frc consts -- 0.1447 0.1447 0.1856 IR Inten -- 0.0000 0.0000 24.1295 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.09 0.00 0.00 -0.17 2 1 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.17 3 1 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 -0.17 4 1 0.00 0.00 -0.12 0.00 0.00 0.69 0.00 0.00 -0.53 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 -0.54 0.00 0.00 -0.44 0.00 0.00 -0.53 7 7 0.00 0.00 -0.19 0.00 0.00 -0.16 0.00 0.00 0.13 8 7 0.00 0.00 -0.04 0.00 0.00 0.24 0.00 0.00 0.13 9 7 0.00 0.00 0.23 0.00 0.00 -0.09 0.00 0.00 0.13 10 5 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.10 11 5 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 -0.10 12 5 0.00 0.00 -0.17 0.00 0.00 -0.14 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.8047 524.8073 707.9439 Red. masses -- 6.4568 6.4568 1.1569 Frc consts -- 1.0478 1.0478 0.3416 IR Inten -- 0.6402 0.6406 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.23 0.00 0.22 0.06 0.00 0.00 0.00 0.77 2 1 -0.11 0.14 0.00 0.31 0.19 0.00 0.00 0.00 -0.56 3 1 -0.10 0.30 0.00 0.15 0.20 0.00 0.00 0.00 -0.21 4 1 0.15 -0.20 0.00 -0.30 -0.19 0.00 0.00 0.00 0.09 5 1 0.22 -0.26 0.00 -0.25 -0.12 0.00 0.00 0.00 -0.13 6 1 0.14 -0.30 0.00 -0.21 -0.20 0.00 0.00 0.00 0.04 7 7 0.10 0.30 0.00 -0.15 0.21 0.00 0.00 0.00 0.02 8 7 0.07 -0.17 0.00 0.32 0.17 0.00 0.00 0.00 0.05 9 7 -0.32 0.10 0.00 0.06 -0.22 0.00 0.00 0.00 -0.07 10 5 -0.04 0.13 0.00 -0.32 -0.17 0.00 0.00 0.00 -0.04 11 5 0.31 -0.11 0.00 -0.08 0.18 0.00 0.00 0.00 0.05 12 5 -0.07 -0.30 0.00 0.11 -0.20 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 707.9834 730.9080 864.3226 Red. masses -- 1.1568 1.2596 7.4064 Frc consts -- 0.3416 0.3965 3.2599 IR Inten -- 0.0000 61.0542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.20 0.00 0.00 0.57 0.36 -0.21 0.00 2 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 4 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 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 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 928.7816 928.7820 937.5825 Red. masses -- 1.4780 1.4780 1.4558 Frc consts -- 0.7512 0.7512 0.7540 IR Inten -- 0.0000 0.0000 234.7500 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.17 0.00 0.00 -0.07 0.00 0.00 -0.27 2 1 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.27 3 1 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 -0.27 4 1 0.00 0.00 -0.62 0.00 0.00 -0.47 0.00 0.00 0.50 5 1 0.00 0.00 0.72 0.00 0.00 -0.30 0.00 0.00 0.50 6 1 0.00 0.00 -0.10 0.00 0.00 0.77 0.00 0.00 0.50 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.06 10 5 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 -0.10 11 5 0.00 0.00 -0.15 0.00 0.00 0.06 0.00 0.00 -0.10 12 5 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 945.0048 945.0673 945.0740 Red. masses -- 5.7029 1.6531 1.6514 Frc consts -- 3.0007 0.8699 0.8690 IR Inten -- 0.0000 0.0032 0.0033 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.01 0.00 0.17 0.28 0.00 -0.07 0.08 0.00 2 1 0.02 0.00 0.00 -0.16 0.13 0.00 0.08 -0.26 0.00 3 1 -0.01 0.00 0.00 0.13 -0.09 0.00 0.30 0.04 0.00 4 1 -0.34 -0.23 0.00 -0.31 0.30 0.00 0.21 -0.53 0.00 5 1 0.34 -0.25 0.00 0.37 0.59 0.00 -0.08 0.13 0.00 6 1 -0.03 0.43 0.00 0.29 -0.12 0.00 0.64 0.06 0.00 7 7 0.00 0.01 0.00 0.02 -0.08 0.00 0.04 0.04 0.00 8 7 0.00 0.00 0.00 -0.08 -0.01 0.00 -0.03 -0.06 0.00 9 7 0.01 -0.01 0.00 0.03 0.04 0.00 -0.07 0.05 0.00 10 5 -0.33 -0.20 0.00 -0.13 0.00 0.00 -0.02 -0.12 0.00 11 5 0.34 -0.20 0.00 0.07 0.08 0.00 -0.11 0.07 0.00 12 5 0.00 0.40 0.00 0.04 -0.11 0.00 0.10 0.05 0.00 16 17 18 A2' E' E' Frequencies -- 1052.7770 1080.7307 1080.7359 Red. masses -- 1.0303 1.2564 1.2564 Frc consts -- 0.6728 0.8646 0.8646 IR Inten -- 0.0000 0.1988 0.1992 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.26 0.00 0.12 0.27 0.00 0.29 0.46 0.00 2 1 -0.15 0.26 0.00 0.14 -0.30 0.00 -0.28 0.44 0.00 3 1 0.30 0.00 0.00 0.62 0.00 0.00 0.02 -0.04 0.00 4 1 -0.25 0.43 0.00 -0.18 0.22 0.00 0.20 -0.40 0.00 5 1 -0.25 -0.43 0.00 -0.16 -0.19 0.00 -0.21 -0.41 0.00 6 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.02 -0.05 0.00 7 7 0.02 0.00 0.00 0.09 0.00 0.00 0.00 -0.03 0.00 8 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 9 7 -0.01 -0.02 0.00 0.00 0.05 0.00 0.06 0.06 0.00 10 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.03 0.00 11 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7072 1313.5929 1400.2855 Red. masses -- 4.3102 1.4725 1.9424 Frc consts -- 3.9407 1.4970 2.2439 IR Inten -- 0.0000 0.0000 10.0047 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.23 0.26 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.20 -0.19 0.00 3 1 0.38 0.00 0.00 0.51 0.00 0.00 0.61 0.01 0.00 4 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.18 -0.13 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 0.20 0.18 0.00 6 1 -0.29 0.00 0.00 -0.25 0.00 0.00 0.46 0.01 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.01 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.05 0.07 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.04 -0.07 0.00 10 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.01 0.11 0.00 11 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.00 -0.13 0.00 12 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 22 23 24 E' E' E' Frequencies -- 1400.3008 1492.1823 1492.1841 Red. masses -- 1.9424 4.2594 4.2593 Frc consts -- 2.2440 5.5878 5.5877 IR Inten -- 9.9918 495.2092 495.2259 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.46 0.00 -0.31 -0.52 0.00 0.05 -0.10 0.00 2 1 0.24 -0.49 0.00 0.24 -0.27 0.00 -0.20 0.45 0.00 3 1 0.04 -0.09 0.00 -0.25 0.08 0.00 -0.55 -0.04 0.00 4 1 0.17 -0.38 0.00 -0.21 0.05 0.00 0.00 -0.24 0.00 5 1 -0.14 -0.36 0.00 0.14 0.21 0.00 -0.16 0.12 0.00 6 1 0.03 -0.10 0.00 0.10 -0.18 0.00 0.23 0.08 0.00 7 7 0.00 -0.08 0.00 0.12 0.09 0.00 0.26 -0.04 0.00 8 7 -0.06 0.04 0.00 -0.02 0.18 0.00 0.16 -0.17 0.00 9 7 0.07 0.03 0.00 0.13 0.25 0.00 0.10 -0.02 0.00 10 5 -0.12 0.14 0.00 -0.04 -0.20 0.00 -0.20 0.14 0.00 11 5 0.12 0.12 0.00 -0.12 -0.24 0.00 -0.16 0.06 0.00 12 5 -0.01 -0.08 0.00 -0.11 -0.16 0.00 -0.24 0.07 0.00 25 26 27 E' E' A1' Frequencies -- 2637.2914 2637.2934 2647.2534 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5023 4.5023 4.5457 IR Inten -- 284.3758 284.3085 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 3 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.68 0.39 0.00 0.18 0.10 0.00 -0.50 -0.29 0.00 5 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 6 1 0.00 0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 11 5 -0.05 0.03 0.00 0.05 -0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3642.5057 3644.3190 3644.3200 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4178 8.4207 8.4207 IR Inten -- 0.0000 40.1239 40.1127 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 2 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.49 0.28 0.00 3 1 0.00 0.58 0.00 0.00 -0.20 0.00 0.00 0.79 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.56255 342.56255 685.12510 X 0.36230 0.93206 0.00000 Y 0.93206 -0.36230 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): 5.26836 5.26836 2.63418 Zero-point vibrational energy 245742.7 (Joules/Mol) 58.73392 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.16 416.17 581.16 755.08 755.08 (Kelvin) 1018.57 1018.63 1051.61 1243.57 1336.31 1336.31 1348.97 1359.65 1359.74 1359.75 1514.71 1554.93 1554.94 1792.29 1889.96 2014.70 2014.72 2146.91 2146.92 3794.47 3794.47 3808.80 5240.75 5243.36 5243.36 Zero-point correction= 0.093598 (Hartree/Particle) Thermal correction to Energy= 0.098812 Thermal correction to Enthalpy= 0.099756 Thermal correction to Gibbs Free Energy= 0.067162 Sum of electronic and zero-point Energies= -242.590983 Sum of electronic and thermal Energies= -242.585769 Sum of electronic and thermal Enthalpies= -242.584825 Sum of electronic and thermal Free Energies= -242.617419 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.006 20.453 68.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.228 14.491 7.179 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 0.128136D-30 -30.892329 -71.132217 Total V=0 0.144505D+13 12.159882 27.999162 Vib (Bot) 0.263932D-42 -42.578508 -98.040638 Vib (Bot) 1 0.661411D+00 -0.179529 -0.413380 Vib (Bot) 2 0.661390D+00 -0.179543 -0.413412 Vib (Bot) 3 0.439983D+00 -0.356564 -0.821019 Vib (Bot) 4 0.306212D+00 -0.513977 -1.183477 Vib (Bot) 5 0.306210D+00 -0.513981 -1.183484 Vib (V=0) 0.297648D+01 0.473703 1.090742 Vib (V=0) 1 0.132913D+01 0.123569 0.284528 Vib (V=0) 2 0.132912D+01 0.123564 0.284515 Vib (V=0) 3 0.116602D+01 0.066707 0.153598 Vib (V=0) 4 0.108632D+01 0.035956 0.082792 Vib (V=0) 5 0.108631D+01 0.035956 0.082791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169169D+05 4.228320 9.736067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014112 -0.000008148 0.000000000 2 1 -0.000014112 -0.000008148 0.000000000 3 1 0.000000000 0.000016295 0.000000000 4 1 -0.000116963 -0.000067529 0.000000000 5 1 0.000116963 -0.000067529 0.000000000 6 1 0.000000000 0.000135058 0.000000000 7 7 0.000000000 -0.000367361 0.000000000 8 7 0.000318144 0.000183680 0.000000000 9 7 -0.000318144 0.000183680 0.000000000 10 5 0.000356985 0.000206106 0.000000000 11 5 -0.000356985 0.000206106 0.000000000 12 5 0.000000000 -0.000412211 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412211 RMS 0.000164159 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 --- 0.00861 0.00861 0.01379 0.02639 0.03937 Eigenvalues --- 0.03937 0.04354 0.04698 0.04699 0.05456 Eigenvalues --- 0.05456 0.08132 0.08132 0.13836 0.16562 Eigenvalues --- 0.16563 0.17009 0.17464 0.22365 0.32831 Eigenvalues --- 0.32831 0.59981 0.59982 0.71427 0.74243 Eigenvalues --- 0.99734 0.99734 1.15208 1.15208 1.15432 Angle between quadratic step and forces= 39.69 degrees. ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 2. 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 3.95972 0.00001 0.00000 -0.00064 -0.00064 3.95908 Y1 -2.28614 -0.00001 0.00000 0.00037 0.00037 -2.28577 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.95972 -0.00001 0.00000 0.00064 0.00064 -3.95908 Y2 -2.28614 -0.00001 0.00000 0.00037 0.00037 -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 4.57229 0.00002 0.00000 -0.00074 -0.00074 4.57155 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 4.33014 -0.00012 0.00000 0.00007 0.00007 4.33021 Y4 2.50001 -0.00007 0.00000 0.00004 0.00004 2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33014 0.00012 0.00000 -0.00007 -0.00007 -4.33021 Y5 2.50001 -0.00007 0.00000 0.00004 0.00004 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 -5.00001 0.00014 0.00000 -0.00008 -0.00008 -5.00009 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66433 -0.00037 0.00000 -0.00084 -0.00084 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30738 0.00032 0.00000 0.00073 0.00073 -2.30665 Y8 -1.33217 0.00018 0.00000 0.00042 0.00042 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30738 -0.00032 0.00000 -0.00073 -0.00073 2.30665 Y9 -1.33217 0.00018 0.00000 0.00042 0.00042 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.37367 0.00036 0.00000 0.00062 0.00062 2.37429 Y10 1.37044 0.00021 0.00000 0.00036 0.00036 1.37080 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -2.37367 -0.00036 0.00000 -0.00062 -0.00062 -2.37429 Y11 1.37044 0.00021 0.00000 0.00036 0.00036 1.37080 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74088 -0.00041 0.00000 -0.00072 -0.00072 -2.74160 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-8.738528D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d,p)|B3H6N3|AM8616|17 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |Borazine frequency and MOs||0,1|H,2.0953911605,-1.209774722,0.|H,-2.0 953911605,-1.209774722,0.|H,0.,2.4195492297,0.|H,2.2914099528,1.322946 0817,0.|H,-2.2914099528,1.3229460817,0.|H,0.,-2.6458923776,0.|N,0.,1.4 09905,0.|N,-1.2210136088,-0.7049526071,0.|N,1.2210136088,-0.7049526071 ,0.|B,1.2560931904,0.7252056702,0.|B,-1.2560931904,0.7252056702,0.|B,0 .,-1.4504115547,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.68458 11|RMSD=5.101e-009|RMSF=1.642e-004|ZeroPoint=0.0935985|Thermal=0.09881 21|Dipole=0.,0.,0.|DipoleDeriv=0.141575,0.0234766,0.,0.0234328,0.16865 64,0.,0.,0.,0.2575008,0.141575,-0.0234766,0.,-0.0234328,0.1686564,0.,0 .,0.,0.2575008,0.1822023,0.0000106,0.,-0.0000113,0.1280382,0.,0.,0.,0. 2575167,-0.3058987,-0.1010775,0.,-0.1010812,-0.1890891,0.,0.,0.,-0.125 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,0.,-0.00398302,0.,0.,0.00295648,0.,0.,0.13265891,-0.01552834,-0.01304 520,0.,-0.01552904,0.01304622,0.,-0.00232608,0.,0.,0.00036033,0.004966 48,0.,0.00036016,-0.00496568,0.,-0.04489832,0.00000042,0.,-0.04597914, 0.00000105,0.,-0.23140514,0.06275018,0.,-0.23140628,-0.06274958,0.,0.0 2638191,-0.05476107,0.,0.02637918,0.05475700,0.,0.53359112,0.01828974, 0.01147557,0.,-0.01828895,0.01147479,0.,0.,0.00054172,0.,0.00117291,-0 .00216461,0.,-0.00117283,-0.00216496,0.,-0.00000008,-0.22418832,0.,0.0 0000028,0.00295032,0.,0.10985154,-0.15966636,0.,-0.10985390,-0.1596629 5,0.,-0.02114818,-0.01745067,0.,0.02114940,-0.01744540,0.,0.00000111,0 .55630029,0.,0.,-0.00189273,0.,0.,-0.00189267,0.,0.,-0.00035740,0.,0., 0.00369096,0.,0.,0.00369097,0.,0.,-0.04299472,0.,0.,-0.00398302,0.,0., -0.04741653,0.,0.,-0.04741691,0.,0.,0.00295566,0.,0.,0.00295485,0.,0., 0.13265891||-0.00001411,0.00000815,0.,0.00001411,0.00000815,0.,0.,-0.0 0001630,0.,0.00011696,0.00006753,0.,-0.00011696,0.00006753,0.,0.,-0.00 013506,0.,0.,0.00036736,0.,-0.00031814,-0.00018368,0.,0.00031814,-0.00 018368,0.,-0.00035699,-0.00020611,0.,0.00035699,-0.00020611,0.,0.,0.00 041221,0.|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 16:22:41 2018.