Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15392. 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 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\Day 2\HSH_BORAZIN E_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 B 0. 1.45076 0. H 0. 2.64589 0. B -1.2564 -0.72538 0. H -2.29141 -1.32294 0. B 1.2564 -0.72538 0. H 2.29141 -1.32294 0. N 1.22065 0.70474 0. H 2.09507 1.20959 0. N -1.22065 0.70474 0. H -2.09507 1.20959 0. N 0. -1.40948 0. H 0. -2.41918 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 1.450762 0.000000 2 1 0 0.000000 2.645889 0.000000 3 5 0 -1.256396 -0.725381 0.000000 4 1 0 -2.291407 -1.322945 0.000000 5 5 0 1.256396 -0.725381 0.000000 6 1 0 2.291407 -1.322945 0.000000 7 7 0 1.220649 0.704742 0.000000 8 1 0 2.095071 1.209590 0.000000 9 7 0 -1.220649 0.704742 0.000000 10 1 0 -2.095071 1.209590 0.000000 11 7 0 0.000000 -1.409484 0.000000 12 1 0 0.000000 -2.419180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195127 0.000000 3 B 2.512793 3.597776 0.000000 4 H 3.597776 4.582814 1.195127 0.000000 5 B 2.512793 3.597776 2.512793 3.597776 0.000000 6 H 3.597776 4.582814 3.597776 4.582814 1.195127 7 N 1.430570 2.293041 2.860246 4.055373 1.430570 8 H 2.108907 2.540134 3.869942 5.065069 2.108907 9 N 1.430570 2.293041 1.430570 2.293041 2.860246 10 H 2.108907 2.540134 2.108907 2.540134 3.869942 11 N 2.860246 4.055373 1.430570 2.293041 1.430570 12 H 3.869942 5.065069 2.108907 2.540134 2.108907 6 7 8 9 10 6 H 0.000000 7 N 2.293041 0.000000 8 H 2.540134 1.009696 0.000000 9 N 4.055373 2.441298 3.353934 0.000000 10 H 5.065069 3.353934 4.190143 1.009696 0.000000 11 N 2.293041 2.441298 3.353934 2.441298 3.353934 12 H 2.540134 3.353934 4.190143 3.353934 4.190143 11 12 11 N 0.000000 12 H 1.009696 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.256396 0.725381 0.000000 2 1 0 -2.291407 1.322945 0.000000 3 5 0 0.000000 -1.450762 0.000000 4 1 0 0.000000 -2.645889 0.000000 5 5 0 1.256396 0.725381 0.000000 6 1 0 2.291407 1.322945 0.000000 7 7 0 0.000000 1.409484 0.000000 8 1 0 0.000000 2.419180 0.000000 9 7 0 -1.220649 -0.704742 0.000000 10 1 0 -2.095071 -1.209590 0.000000 11 7 0 1.220649 -0.704742 0.000000 12 1 0 2.095071 -1.209590 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689523 5.2689523 2.6344762 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 197.7520909536 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684588058 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.44D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.56D+00 6.97D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 6.62D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 1.72D-02 2.85D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 1.38D-04 2.14D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 6.89D-07 1.45D-04. 9 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 1.58D-09 7.32D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.48D-12 3.51D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 7.26D-15 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 103 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88856 -0.83517 -0.83517 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43406 -0.43406 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31990 -0.31990 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02424 0.02424 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12499 0.16902 0.19643 0.19643 0.24255 Alpha virt. eigenvalues -- 0.27185 0.27185 0.28701 0.34560 0.34560 Alpha virt. eigenvalues -- 0.42109 0.45505 0.45505 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50091 0.55311 0.55311 0.63688 0.67020 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79018 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87421 0.88032 0.88503 0.88909 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07213 1.07213 1.09347 Alpha virt. eigenvalues -- 1.11098 1.12892 1.20967 1.20967 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30850 1.30850 1.31033 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49849 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80272 1.80272 1.84805 1.84805 1.91407 Alpha virt. eigenvalues -- 1.93281 1.93281 1.98917 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29928 2.32504 2.33076 2.33076 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35667 2.37699 2.37699 2.44112 Alpha virt. eigenvalues -- 2.47262 2.49608 2.49608 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71130 2.71130 2.73531 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90133 3.11341 3.14803 3.14803 3.15224 Alpha virt. eigenvalues -- 3.44211 3.44211 3.56585 3.62924 3.62924 Alpha virt. eigenvalues -- 4.02053 4.16634 4.16634 4.31311 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 2 2S 0.00010 0.00006 0.00022 0.03277 0.03997 3 2PX 0.00001 0.00028 0.00025 0.00139 0.00105 4 2PY -0.00028 0.00032 -0.00015 -0.00080 -0.00054 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00041 -0.00024 -0.00054 -0.00460 -0.00844 7 3PX -0.00002 -0.00022 -0.00007 0.00490 -0.00198 8 3PY 0.00022 -0.00023 0.00004 -0.00283 0.00169 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00019 0.00011 -0.00456 -0.00672 11 4YY 0.00021 -0.00008 0.00021 -0.00478 -0.00603 12 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 -0.00726 13 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00000 0.00001 -0.00061 -0.00052 17 2S 0.00000 0.00000 0.00006 0.00410 -0.00031 18 3PX -0.00001 -0.00001 -0.00002 -0.00001 0.00010 19 3PY 0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 22 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 23 2PX -0.00048 0.00000 0.00000 0.00000 0.00011 24 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 27 3PX 0.00036 0.00000 0.00000 0.00000 0.00094 28 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 31 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 32 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 33 4XY -0.00023 0.00000 0.00000 0.00000 -0.00044 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 37 2S 0.00000 0.00000 0.00006 0.00410 0.00000 38 3PX 0.00001 0.00000 0.00000 0.00000 -0.00009 39 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 42 2S -0.00010 0.00006 0.00022 0.03277 -0.03997 43 2PX 0.00001 -0.00028 -0.00025 -0.00139 0.00105 44 2PY 0.00028 0.00032 -0.00015 -0.00080 0.00054 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00041 -0.00024 -0.00054 -0.00460 0.00844 47 3PX -0.00002 0.00022 0.00007 -0.00490 -0.00198 48 3PY -0.00022 -0.00023 0.00004 -0.00283 -0.00169 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00002 0.00019 0.00011 -0.00456 0.00672 51 4YY -0.00021 -0.00008 0.00021 -0.00478 0.00603 52 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 0.00726 53 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00052 57 2S 0.00000 0.00000 0.00006 0.00410 0.00031 58 3PX -0.00001 0.00001 0.00002 0.00001 0.00010 59 3PY -0.00001 0.00000 0.00001 0.00001 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 62 2S 0.00000 0.02840 0.02017 0.00097 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 64 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00368 0.00246 -0.00857 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0.00000 0.00000 -0.00092 0.00000 106 3S -0.00109 -0.00396 0.00000 0.00000 0.00031 107 3PX -0.00396 -0.00414 0.00000 0.00000 0.00055 108 3PY 0.00000 0.00000 0.00207 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 110 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 111 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 112 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00004 0.00010 0.00001 0.00000 0.00000 117 2S 0.00057 0.00127 0.00006 0.00000 -0.00002 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4YY 0.00049 92 4ZZ 0.00010 0.00060 93 4XY 0.00000 0.00000 0.00065 94 4XZ 0.00000 0.00000 0.00000 0.00007 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 96 10 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 97 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 98 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 99 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 107 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 108 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 110 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 H 1S 0.21647 97 2S 0.07938 0.07782 98 3PX 0.00000 0.00000 0.00093 99 3PY 0.00000 0.00000 0.00000 0.00068 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 101 11 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 102 2S 0.00000 0.00004 0.00000 0.00000 0.00000 103 2PX 0.00000 0.00017 0.00000 0.00000 0.00000 104 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00004 0.00057 0.00000 0.00000 0.00000 107 3PX 0.00010 0.00127 0.00000 0.00000 0.00000 108 3PY 0.00001 0.00006 0.00000 0.00000 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00002 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.50632 104 2PY 0.00000 0.00000 0.00000 0.53802 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30351 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11306 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11646 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 110 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 111 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.07212 0.02404 0.00000 117 2S -0.00033 0.00214 0.02807 0.00936 0.00000 118 3PX -0.00034 0.00403 0.00110 0.00293 0.00000 119 3PY -0.00011 0.00134 0.00293 0.00018 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41238 107 3PX 0.00000 0.09577 108 3PY 0.00000 0.00000 0.09663 109 3PZ 0.00000 0.00000 0.00000 0.32851 110 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 111 4YY -0.00348 0.00000 0.00000 0.00000 -0.00001 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04688 0.05340 0.01780 0.00000 0.00190 117 2S 0.00345 0.03410 0.01137 0.00000 0.00168 118 3PX 0.00268 -0.00001 0.00071 0.00000 0.00001 119 3PY 0.00089 0.00071 0.00066 0.00000 -0.00003 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00049 112 4ZZ 0.00010 0.00060 113 4XY 0.00000 0.00000 0.00065 114 4XZ 0.00000 0.00000 0.00000 0.00007 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 116 12 H 1S -0.00076 -0.00103 0.00213 0.00000 0.00000 117 2S -0.00051 -0.00096 0.00029 0.00000 0.00000 118 3PX -0.00007 -0.00007 0.00005 0.00000 0.00000 119 3PY 0.00000 -0.00002 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 116 117 118 119 120 116 12 H 1S 0.21647 117 2S 0.07938 0.07782 118 3PX 0.00000 0.00000 0.00093 119 3PY 0.00000 0.00000 0.00000 0.00068 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.63445 4 2PY 0.61137 5 2PZ 0.25166 6 3S 0.24549 7 3PX 0.09921 8 3PY 0.05927 9 3PZ 0.16724 10 4XX 0.02597 11 4YY 0.02928 12 4ZZ -0.02133 13 4XY 0.02978 14 4XZ 0.00820 15 4YZ 0.01361 16 2 H 1S 0.52870 17 2S 0.55200 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54677 23 2PX 0.59982 24 2PY 0.64599 25 2PZ 0.25166 26 3S 0.24549 27 3PX 0.03929 28 3PY 0.11918 29 3PZ 0.16724 30 4XX 0.02929 31 4YY 0.02267 32 4ZZ -0.02133 33 4XY 0.03307 34 4XZ 0.01632 35 4YZ 0.00550 36 4 H 1S 0.52870 37 2S 0.55200 38 3PX 0.00042 39 3PY 0.00513 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.63445 44 2PY 0.61137 45 2PZ 0.25166 46 3S 0.24549 47 3PX 0.09921 48 3PY 0.05927 49 3PZ 0.16724 50 4XX 0.02597 51 4YY 0.02928 52 4ZZ -0.02133 53 4XY 0.02978 54 4XZ 0.00820 55 4YZ 0.01361 56 6 H 1S 0.52870 57 2S 0.55200 58 3PX 0.00395 59 3PY 0.00160 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77181 63 2PX 0.88749 64 2PY 0.80680 65 2PZ 0.86382 66 3S 0.79851 67 3PX 0.33528 68 3PY 0.34995 69 3PZ 0.68626 70 4XX -0.00295 71 4YY -0.00371 72 4ZZ -0.01870 73 4XY 0.00303 74 4XZ 0.00113 75 4YZ 0.00056 76 8 H 1S 0.52088 77 2S 0.20143 78 3PX 0.00600 79 3PY 0.01428 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.82697 84 2PY 0.86732 85 2PZ 0.86382 86 3S 0.79851 87 3PX 0.34628 88 3PY 0.33894 89 3PZ 0.68626 90 4XX -0.00543 91 4YY -0.00505 92 4ZZ -0.01870 93 4XY 0.00683 94 4XZ 0.00070 95 4YZ 0.00099 96 10 H 1S 0.52088 97 2S 0.20143 98 3PX 0.01221 99 3PY 0.00807 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.82697 104 2PY 0.86732 105 2PZ 0.86382 106 3S 0.79851 107 3PX 0.34628 108 3PY 0.33894 109 3PZ 0.68626 110 4XX -0.00543 111 4YY -0.00505 112 4ZZ -0.01870 113 4XY 0.00683 114 4XZ 0.00070 115 4YZ 0.00099 116 12 H 1S 0.52088 117 2S 0.20143 118 3PX 0.01221 119 3PY 0.00807 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477738 0.383118 -0.009012 0.002909 -0.009012 0.002909 2 H 0.383118 0.779644 0.002909 -0.000098 0.002909 -0.000098 3 B -0.009012 0.002909 3.477738 0.383118 -0.009012 0.002909 4 H 0.002909 -0.000098 0.383118 0.779644 0.002909 -0.000098 5 B -0.009012 0.002909 -0.009012 0.002909 3.477738 0.383118 6 H 0.002909 -0.000098 0.002909 -0.000098 0.383118 0.779644 7 N 0.460201 -0.037333 -0.017047 -0.000061 0.460201 -0.037333 8 H -0.030045 -0.003445 0.000832 0.000008 -0.030045 -0.003445 9 N 0.460201 -0.037333 0.460201 -0.037333 -0.017047 -0.000061 10 H -0.030045 -0.003445 -0.030045 -0.003445 0.000832 0.000008 11 N -0.017047 -0.000061 0.460201 -0.037333 0.460201 -0.037333 12 H 0.000832 0.000008 -0.030045 -0.003445 -0.030045 -0.003445 7 8 9 10 11 12 1 B 0.460201 -0.030045 0.460201 -0.030045 -0.017047 0.000832 2 H -0.037333 -0.003445 -0.037333 -0.003445 -0.000061 0.000008 3 B -0.017047 0.000832 0.460201 -0.030045 0.460201 -0.030045 4 H -0.000061 0.000008 -0.037333 -0.003445 -0.037333 -0.003445 5 B 0.460201 -0.030045 -0.017047 0.000832 0.460201 -0.030045 6 H -0.037333 -0.003445 -0.000061 0.000008 -0.037333 -0.003445 7 N 6.334824 0.356221 -0.026631 0.002241 -0.026631 0.002241 8 H 0.356221 0.455241 0.002241 -0.000107 0.002241 -0.000107 9 N -0.026631 0.002241 6.334824 0.356221 -0.026631 0.002241 10 H 0.002241 -0.000107 0.356221 0.455241 0.002241 -0.000107 11 N -0.026631 0.002241 -0.026631 0.002241 6.334824 0.356221 12 H 0.002241 -0.000107 0.002241 -0.000107 0.356221 0.455241 Mulliken charges: 1 1 B 0.307255 2 H -0.086773 3 B 0.307255 4 H -0.086773 5 B 0.307255 6 H -0.086773 7 N -0.470893 8 H 0.250411 9 N -0.470893 10 H 0.250411 11 N -0.470893 12 H 0.250411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220482 3 B 0.220482 5 B 0.220482 7 N -0.220482 9 N -0.220482 11 N -0.220482 APT charges: 1 1 B 0.838014 2 H -0.206479 3 B 0.838008 4 H -0.206473 5 B 0.838014 6 H -0.206479 7 N -0.820548 8 H 0.188964 9 N -0.820503 10 H 0.188955 11 N -0.820503 12 H 0.188955 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631535 3 B 0.631535 5 B 0.631535 7 N -0.631584 9 N -0.631547 11 N -0.631547 Electronic spatial extent (au): = 476.2333 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= -33.2461 YY= -33.2461 ZZ= -36.8208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1916 YY= 1.1916 ZZ= -2.3831 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3998 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3998 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8664 YYYY= -303.8664 ZZZZ= -36.6038 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2888 XXZZ= -61.7526 YYZZ= -61.7526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977520909536D+02 E-N=-9.595065570315D+02 KE= 2.403805017922D+02 Symmetry A1 KE= 1.512552534015D+02 Symmetry A2 KE= 2.950962774130D+00 Symmetry B1 KE= 8.093707614566D+01 Symmetry B2 KE= 5.237209470846D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315466 21.954825 2 (E')--O -14.315466 21.954825 3 (A1')--O -14.315463 21.954757 4 (A1')--O -6.746796 10.796649 5 (E')--O -6.746788 10.794921 6 (E')--O -6.746788 10.794921 7 (A1')--O -0.888564 1.825049 8 (E')--O -0.835170 1.979281 9 (E')--O -0.835170 1.979281 10 (A1')--O -0.551378 1.276576 11 (E')--O -0.524556 1.473257 12 (E')--O -0.524556 1.473257 13 (E')--O -0.434058 1.481424 14 (E')--O -0.434058 1.481424 15 (A2')--O -0.432019 1.596671 16 (A1')--O -0.386428 0.902729 17 (A2")--O -0.361345 1.143123 18 (E')--O -0.319902 1.188159 19 (E')--O -0.319902 1.188159 20 (E")--O -0.275938 1.475481 21 (E")--O -0.275938 1.475481 22 (E")--V 0.024236 1.052987 23 (E")--V 0.024236 1.052987 24 (A1')--V 0.089514 1.039923 25 (E')--V 0.118249 1.085554 26 (E')--V 0.118249 1.085554 27 (A2")--V 0.124991 1.392585 28 (A1')--V 0.169015 1.091976 29 (E')--V 0.196431 1.111620 30 (E')--V 0.196431 1.111620 31 (A2')--V 0.242548 0.752636 32 (E')--V 0.271848 1.069714 33 (E')--V 0.271848 1.069714 34 (A1')--V 0.287007 1.027322 35 (E')--V 0.345600 1.607879 36 (E')--V 0.345600 1.607879 37 (A2")--V 0.421094 1.588742 38 (E')--V 0.455055 1.253694 39 (E')--V 0.455055 1.253694 40 (E")--V 0.479113 1.516985 41 (E")--V 0.479113 1.516985 42 (A1')--V 0.500912 1.391786 43 (E')--V 0.553108 2.133510 44 (E')--V 0.553108 2.133510 45 (A1')--V 0.636877 3.007422 46 (A2')--V 0.670202 2.914029 47 (E')--V 0.763914 2.072746 48 (E')--V 0.763914 2.072746 49 (E")--V 0.790177 2.857689 50 (E")--V 0.790177 2.857689 51 (E')--V 0.838004 2.552799 52 (E')--V 0.838004 2.552799 53 (A1')--V 0.874211 1.927846 54 (A2")--V 0.880320 2.876449 55 (A1')--V 0.885034 2.845885 56 (E')--V 0.889092 2.602173 57 (E')--V 0.889092 2.602173 58 (A2')--V 1.020880 2.261651 59 (E')--V 1.072130 2.406857 60 (E')--V 1.072130 2.406857 61 (A1")--V 1.093473 2.039219 62 (A1')--V 1.110979 2.632561 63 (A2")--V 1.128915 2.032405 64 (E")--V 1.209666 2.101204 65 (E")--V 1.209666 2.101204 66 (E')--V 1.247146 2.313169 67 (E')--V 1.247146 2.313169 68 (E")--V 1.308496 2.291441 69 (E")--V 1.308496 2.291441 70 (A1')--V 1.310328 2.176696 71 (E')--V 1.421704 2.745613 72 (E')--V 1.421704 2.745613 73 (A1')--V 1.498486 2.514503 74 (A2')--V 1.662770 3.325424 75 (E')--V 1.744803 3.159042 76 (E')--V 1.744803 3.159042 77 (E')--V 1.802724 3.023973 78 (E')--V 1.802724 3.023973 79 (E")--V 1.848049 2.818130 80 (E")--V 1.848049 2.818130 81 (A2")--V 1.914069 2.886529 82 (E')--V 1.932809 3.310804 83 (E')--V 1.932809 3.310804 84 (A1')--V 1.989169 3.270514 85 (E")--V 2.148761 3.311280 86 (E")--V 2.148761 3.311280 87 (A2')--V 2.299276 3.603783 88 (A2")--V 2.325037 3.123914 89 (E')--V 2.330755 3.547989 90 (E')--V 2.330755 3.547989 91 (E")--V 2.347184 3.141028 92 (E")--V 2.347184 3.141028 93 (A1')--V 2.356669 3.796553 94 (E')--V 2.376991 3.711921 95 (E')--V 2.376991 3.711921 96 (A2')--V 2.441122 3.419901 97 (A1")--V 2.472619 3.627562 98 (E')--V 2.496077 3.783727 99 (E')--V 2.496077 3.783727 100 (E")--V 2.598369 3.553964 101 (E")--V 2.598369 3.553964 102 (E')--V 2.711301 4.140700 103 (E')--V 2.711301 4.140700 104 (A2")--V 2.735310 3.729435 105 (E')--V 2.900415 4.501521 106 (E')--V 2.900415 4.501521 107 (A1')--V 2.901329 4.661718 108 (A2')--V 3.113413 4.564399 109 (E')--V 3.148027 4.608558 110 (E')--V 3.148027 4.608558 111 (A1')--V 3.152242 5.005590 112 (E')--V 3.442109 5.692754 113 (E')--V 3.442109 5.692754 114 (A1')--V 3.565851 6.696813 115 (E')--V 3.629244 7.638456 116 (E')--V 3.629244 7.638456 117 (A1')--V 4.020527 7.867402 118 (E')--V 4.166336 9.795247 119 (E')--V 4.166336 9.795247 120 (A1')--V 4.313112 8.871318 Total kinetic energy from orbitals= 2.403805017922D+02 Exact polarizability: 62.443 0.000 62.441 0.000 0.000 27.638 Approx polarizability: 84.817 0.000 84.817 0.000 0.000 40.288 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine frequency. Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65182 2 B 1 S Val( 2S) 0.62935 0.07003 3 B 1 S Ryd( 3S) 0.00092 0.77046 4 B 1 S Ryd( 4S) 0.00018 3.14003 5 B 1 px Val( 2p) 0.68986 0.19756 6 B 1 px Ryd( 3p) 0.00366 0.57872 7 B 1 py Val( 2p) 0.54930 0.19363 8 B 1 py Ryd( 3p) 0.00446 0.49240 9 B 1 pz Val( 2p) 0.37018 0.01427 10 B 1 pz Ryd( 3p) 0.00048 0.44325 11 B 1 dxy Ryd( 3d) 0.00150 2.20032 12 B 1 dxz Ryd( 3d) 0.00072 1.52587 13 B 1 dyz Ryd( 3d) 0.00102 1.56183 14 B 1 dx2y2 Ryd( 3d) 0.00177 2.08657 15 B 1 dz2 Ryd( 3d) 0.00050 1.90434 16 H 2 S Val( 1S) 1.07585 0.00993 17 H 2 S Ryd( 2S) 0.00025 0.73753 18 H 2 px Ryd( 2p) 0.00032 2.82212 19 H 2 py Ryd( 2p) 0.00011 2.54032 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65182 22 B 3 S Val( 2S) 0.62935 0.07003 23 B 3 S Ryd( 3S) 0.00092 0.77046 24 B 3 S Ryd( 4S) 0.00018 3.14003 25 B 3 px Val( 2p) 0.47902 0.19167 26 B 3 px Ryd( 3p) 0.00486 0.44924 27 B 3 py Val( 2p) 0.76013 0.19952 28 B 3 py Ryd( 3p) 0.00325 0.62189 29 B 3 pz Val( 2p) 0.37018 0.01427 30 B 3 pz Ryd( 3p) 0.00048 0.44325 31 B 3 dxy Ryd( 3d) 0.00190 2.02970 32 B 3 dxz Ryd( 3d) 0.00118 1.57981 33 B 3 dyz Ryd( 3d) 0.00057 1.50789 34 B 3 dx2y2 Ryd( 3d) 0.00136 2.25719 35 B 3 dz2 Ryd( 3d) 0.00050 1.90434 36 H 4 S Val( 1S) 1.07585 0.00993 37 H 4 S Ryd( 2S) 0.00025 0.73753 38 H 4 px Ryd( 2p) 0.00001 2.39942 39 H 4 py Ryd( 2p) 0.00042 2.96302 40 H 4 pz Ryd( 2p) 0.00001 2.22592 41 B 5 S Cor( 1S) 1.99917 -6.65182 42 B 5 S Val( 2S) 0.62935 0.07003 43 B 5 S Ryd( 3S) 0.00092 0.77046 44 B 5 S Ryd( 4S) 0.00018 3.14003 45 B 5 px Val( 2p) 0.68986 0.19756 46 B 5 px Ryd( 3p) 0.00366 0.57872 47 B 5 py Val( 2p) 0.54930 0.19363 48 B 5 py Ryd( 3p) 0.00446 0.49240 49 B 5 pz Val( 2p) 0.37018 0.01427 50 B 5 pz Ryd( 3p) 0.00048 0.44325 51 B 5 dxy Ryd( 3d) 0.00150 2.20032 52 B 5 dxz Ryd( 3d) 0.00072 1.52587 53 B 5 dyz Ryd( 3d) 0.00102 1.56183 54 B 5 dx2y2 Ryd( 3d) 0.00177 2.08657 55 B 5 dz2 Ryd( 3d) 0.00050 1.90434 56 H 6 S Val( 1S) 1.07585 0.00993 57 H 6 S Ryd( 2S) 0.00025 0.73753 58 H 6 px Ryd( 2p) 0.00032 2.82212 59 H 6 py Ryd( 2p) 0.00011 2.54032 60 H 6 pz Ryd( 2p) 0.00001 2.22592 61 N 7 S Cor( 1S) 1.99943 -14.13060 62 N 7 S Val( 2S) 1.38319 -0.58958 63 N 7 S Ryd( 3S) 0.00034 1.59081 64 N 7 S Ryd( 4S) 0.00002 3.78961 65 N 7 px Val( 2p) 1.60175 -0.28168 66 N 7 px Ryd( 3p) 0.00094 1.15450 67 N 7 py Val( 2p) 1.48622 -0.22337 68 N 7 py Ryd( 3p) 0.00238 1.28113 69 N 7 pz Val( 2p) 1.62703 -0.22314 70 N 7 pz Ryd( 3p) 0.00005 0.82007 71 N 7 dxy Ryd( 3d) 0.00014 2.54176 72 N 7 dxz Ryd( 3d) 0.00004 1.98334 73 N 7 dyz Ryd( 3d) 0.00007 1.94404 74 N 7 dx2y2 Ryd( 3d) 0.00039 2.73156 75 N 7 dz2 Ryd( 3d) 0.00040 2.36147 76 H 8 S Val( 1S) 0.56571 0.16533 77 H 8 S Ryd( 2S) 0.00101 0.62895 78 H 8 px Ryd( 2p) 0.00035 2.51066 79 H 8 py Ryd( 2p) 0.00053 3.09288 80 H 8 pz Ryd( 2p) 0.00039 2.26812 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38319 -0.58958 83 N 9 S Ryd( 3S) 0.00034 1.59081 84 N 9 S Ryd( 4S) 0.00002 3.78961 85 N 9 px Val( 2p) 1.51511 -0.23795 86 N 9 px Ryd( 3p) 0.00202 1.24947 87 N 9 py Val( 2p) 1.57287 -0.26710 88 N 9 py Ryd( 3p) 0.00130 1.18615 89 N 9 pz Val( 2p) 1.62703 -0.22314 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00033 2.68411 92 N 9 dxz Ryd( 3d) 0.00006 1.95387 93 N 9 dyz Ryd( 3d) 0.00005 1.97351 94 N 9 dx2y2 Ryd( 3d) 0.00021 2.58921 95 N 9 dz2 Ryd( 3d) 0.00040 2.36147 96 H 10 S Val( 1S) 0.56571 0.16533 97 H 10 S Ryd( 2S) 0.00101 0.62895 98 H 10 px Ryd( 2p) 0.00049 2.94732 99 H 10 py Ryd( 2p) 0.00040 2.65621 100 H 10 pz Ryd( 2p) 0.00039 2.26812 101 N 11 S Cor( 1S) 1.99943 -14.13060 102 N 11 S Val( 2S) 1.38319 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59081 104 N 11 S Ryd( 4S) 0.00002 3.78961 105 N 11 px Val( 2p) 1.51511 -0.23795 106 N 11 px Ryd( 3p) 0.00202 1.24947 107 N 11 py Val( 2p) 1.57287 -0.26710 108 N 11 py Ryd( 3p) 0.00130 1.18615 109 N 11 pz Val( 2p) 1.62703 -0.22314 110 N 11 pz Ryd( 3p) 0.00005 0.82007 111 N 11 dxy Ryd( 3d) 0.00033 2.68411 112 N 11 dxz Ryd( 3d) 0.00006 1.95387 113 N 11 dyz Ryd( 3d) 0.00005 1.97351 114 N 11 dx2y2 Ryd( 3d) 0.00021 2.58921 115 N 11 dz2 Ryd( 3d) 0.00040 2.36147 116 H 12 S Val( 1S) 0.56571 0.16533 117 H 12 S Ryd( 2S) 0.00101 0.62895 118 H 12 px Ryd( 2p) 0.00049 2.94732 119 H 12 py Ryd( 2p) 0.00040 2.65621 120 H 12 pz Ryd( 2p) 0.00039 2.26812 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74694 1.99917 2.23868 0.01521 4.25306 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 B 3 0.74694 1.99917 2.23868 0.01521 4.25306 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 B 5 0.74694 1.99917 2.23868 0.01521 4.25306 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09820 0.00478 8.10240 H 8 0.43201 0.00000 0.56571 0.00228 0.56799 N 9 -1.10240 1.99943 6.09820 0.00478 8.10240 H 10 0.43201 0.00000 0.56571 0.00228 0.56799 N 11 -1.10240 1.99943 6.09820 0.00478 8.10240 H 12 0.43201 0.00000 0.56571 0.00228 0.56799 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06891 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93109 ( 99.8359% of 42) Natural Rydberg Basis 0.06891 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.72) H 12 1S( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27961 0.72039 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28382 ( 97.613% of 30) ================== ============================ Total Lewis 41.27961 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67712 ( 1.612% of 42) Rydberg non-Lewis 0.04327 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72039 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 3. (1.82089) BD ( 2) B 1 - N 7 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 4. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 6. (1.98437) BD ( 1) B 3 - N 9 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 7. (1.82089) BD ( 2) B 3 - N 9 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 0.0019 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 10. (1.98437) BD ( 1) B 5 - N 7 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 12. (1.82089) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0038 0.0027 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 71.92%) 0.8481* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 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 5 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 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3830 0.0000 0.0000 0.2211 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0116 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0258 -0.1484 -0.0149 0.0857 0.0000 0.0000 -0.2761 0.0000 0.0000 0.1594 0.0305 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0157 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 27. (0.00021) RY*( 6) B 1 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0676 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0137 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 0.5155 -0.3189 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 30. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0302 0.0175 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 34. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0000 0.0000 0.0404 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4422 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9966 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 0.0000 0.0000 0.0297 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3188 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 41. (0.00021) RY*( 6) B 3 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1353 0.0000 0.0000 0.0000 0.0000 0.0000 0.3379 0.0137 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 0.0184 0.6059 0.0000 0.0000 43. (0.00000) RY*( 8) B 3 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 44. (0.00000) RY*( 9) B 3 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.75%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0349 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3830 0.0000 0.0000 0.2211 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0116 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0054 -0.0258 0.1484 -0.0149 0.0857 0.0000 0.0000 0.2761 0.0000 0.0000 0.1594 0.0305 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0157 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 55. (0.00021) RY*( 6) B 5 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0676 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7953 0.0000 -0.5339 -0.2870 0.0000 0.0000 57. (0.00000) RY*( 8) B 5 s( 26.29%)p 0.57( 15.00%)d 2.23( 58.72%) 58. (0.00000) RY*( 9) B 5 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0302 0.0175 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 62. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.54( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1927 0.0000 0.0000 0.0051 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3789 -0.2084 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 72. (0.00001) RY*( 9) N 7 s( 13.21%)p 0.55( 7.21%)d 6.02( 79.58%) 73. (0.00001) RY*(10) N 7 s( 5.31%)p 0.01( 0.04%)d17.84( 94.66%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.91( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.54( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2258 0.0000 0.0000 -0.1304 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1927 -0.0044 -0.0297 -0.0025 -0.0172 0.0000 0.0000 0.3281 0.0000 0.0000 0.1894 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 86. (0.00001) RY*( 9) N 9 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 87. (0.00001) RY*(10) N 9 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.91( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.54( 6.80%) 0.0000 -0.0249 0.0786 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2258 0.0000 0.0000 -0.1304 -0.0002 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8801 0.1927 0.0044 0.0297 -0.0025 -0.0172 0.0000 0.0000 -0.3281 0.0000 0.0000 0.1894 -0.2084 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.04%)d 0.72( 41.96%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.96%)d 1.38( 58.04%) 100. (0.00001) RY*( 9) N 11 s( 13.25%)p 0.54( 7.22%)d 6.00( 79.53%) 101. (0.00001) RY*(10) N 11 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.91( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 -0.6841 0.0233 0.3950 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7259 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 108. (0.17643) BD*( 2) B 1 - N 7 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 109. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.0224 -0.0360 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0609 -0.0137 0.7813 -0.0080 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 110. (0.00615) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 111. (0.01540) BD*( 1) B 3 - N 9 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7036 -0.0572 0.4320 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6462 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -0.0085 112. (0.17643) BD*( 2) B 3 - N 9 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 0.0019 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.7036 -0.0572 -0.4320 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6462 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 114. (0.00615) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6119 0.0129 -0.0016 0.6841 -0.0233 0.3950 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 115. (0.01540) BD*( 1) B 5 - N 7 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.7259 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01540) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.0224 0.0360 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0448 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0080 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 117. (0.17643) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0607 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0038 0.0027 0.0000 0.0000 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.0000 0.0000 -0.8782 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0000 0.0295 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.7606 -0.0113 -0.4391 -0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 0.0061 -0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0256 0.0148 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 28.08%) 0.5299* N 11 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.7606 -0.0113 0.4391 0.0065 0.0000 0.0000 0.0105 0.0000 0.0000 -0.0061 0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0256 -0.0148 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 3. BD ( 2) B 1 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) B 1 - N 9 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 6. BD ( 1) B 3 - N 9 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 7. BD ( 2) B 3 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 10. BD ( 1) B 5 - N 7 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 5 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 5 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 108. BD*( 2) B 1 - N 7 90.0 28.6 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 9 90.0 148.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 11 90.0 268.6 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 9 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 7 3.38 0.91 0.050 2. BD ( 1) B 1 - N 7 / 51. RY*( 2) B 5 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /115. BD*( 1) B 5 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /116. BD*( 1) B 5 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 2) B 1 - N 7 / 52. RY*( 3) B 5 0.95 1.85 0.039 3. BD ( 2) B 1 - N 7 / 56. RY*( 7) B 5 1.18 1.08 0.033 3. BD ( 2) B 1 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 3. BD ( 2) B 1 - N 7 /108. BD*( 2) B 1 - N 7 0.72 0.33 0.014 3. BD ( 2) B 1 - N 7 /117. BD*( 2) B 5 - N 11 37.58 0.33 0.100 4. BD ( 1) B 1 - N 9 / 37. RY*( 2) B 3 1.29 1.11 0.034 4. BD ( 1) B 1 - N 9 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 4. BD ( 1) B 1 - N 9 /111. BD*( 1) B 3 - N 9 5.01 1.19 0.069 4. BD ( 1) B 1 - N 9 /113. BD*( 1) B 3 - N 11 0.63 1.19 0.025 4. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 4. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 5. BD ( 1) B 3 - H 4 / 78. RY*( 1) N 9 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /109. BD*( 1) B 1 - N 9 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.38 0.91 0.050 6. BD ( 1) B 3 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 6. BD ( 1) B 3 - N 9 /109. BD*( 1) B 1 - N 9 5.01 1.19 0.069 6. BD ( 1) B 3 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 6. BD ( 1) B 3 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 9 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 9 / 28. RY*( 7) B 1 1.18 1.08 0.033 7. BD ( 2) B 3 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 7. BD ( 2) B 3 - N 9 /108. BD*( 2) B 1 - N 7 37.58 0.33 0.100 7. BD ( 2) B 3 - N 9 /112. BD*( 2) B 3 - N 9 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 7 0.63 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 64. RY*( 1) N 7 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 10. BD ( 1) B 5 - N 7 /109. BD*( 1) B 1 - N 9 0.63 1.19 0.025 10. BD ( 1) B 5 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 10. BD ( 1) B 5 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 9 0.63 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 9 37.58 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 50. RY*( 1) B 5 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /109. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /115. BD*( 1) B 5 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 36. RY*( 1) B 3 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /109. BD*( 1) B 1 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /111. BD*( 1) B 3 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /109. BD*( 1) B 1 - N 9 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 18. CR ( 1) B 5 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.95 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 51. RY*( 2) B 5 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /115. BD*( 1) B 5 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 37. RY*( 2) B 3 1.82 14.56 0.145 20. CR ( 1) N 9 /109. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /111. BD*( 1) B 3 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 108. BD*( 2) B 1 - N 7 / 24. RY*( 3) B 1 0.52 1.51 0.084 108. BD*( 2) B 1 - N 7 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 9 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 9 / 42. RY*( 7) B 3 1.60 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98670 -0.40386 111(v),115(v),64(v),78(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68877 115(g),119(v),118(g),114(v) 51(v),116(v) 3. BD ( 2) B 1 - N 7 1.82089 -0.27142 117(v),56(v),52(v),75(v) 108(g) 4. BD ( 1) B 1 - N 9 1.98437 -0.68877 111(g),118(v),119(g),110(v) 37(v),113(v) 5. BD ( 1) B 3 - H 4 1.98670 -0.40386 109(v),116(v),78(v),92(v) 6. BD ( 1) B 3 - N 9 1.98437 -0.68877 109(g),120(v),119(g),106(v) 23(v),107(v) 7. BD ( 2) B 3 - N 9 1.82089 -0.27142 108(v),28(v),24(v),89(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68877 116(g),119(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40386 107(v),113(v),64(v),92(v) 10. BD ( 1) B 5 - N 7 1.98437 -0.68877 107(g),120(v),118(g),106(v) 23(v),109(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68877 113(g),118(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82089 -0.27142 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61487 109(v),116(v),107(g),115(g) 22(v),50(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61487 107(v),113(v),109(g),111(g) 22(v),36(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61487 111(v),115(v),113(g),116(g) 36(v),50(v) 16. CR ( 1) B 1 1.99917 -6.65245 111(v),115(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65245 109(v),116(v),119(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65245 107(v),113(v),118(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),51(v),107(g),115(g) 20. CR ( 1) N 9 1.99943 -14.13094 23(v),37(v),109(g),111(g) 21. CR ( 1) N 11 1.99943 -14.13094 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91861 23. RY*( 2) B 1 0.00273 0.42621 24. RY*( 3) B 1 0.00202 1.57580 25. RY*( 4) B 1 0.00072 0.92317 26. RY*( 5) B 1 0.00042 2.00902 27. RY*( 6) B 1 0.00021 2.78006 28. RY*( 7) B 1 0.00012 0.81038 29. RY*( 8) B 1 0.00000 2.16651 30. RY*( 9) B 1 0.00000 1.14418 31. RY*( 10) B 1 0.00001 1.89129 32. RY*( 1) H 2 0.00025 0.73519 33. RY*( 2) H 2 0.00001 2.82195 34. RY*( 3) H 2 0.00001 2.54015 35. RY*( 4) H 2 0.00001 2.22592 36. RY*( 1) B 3 0.00332 0.91861 37. RY*( 2) B 3 0.00273 0.42621 38. RY*( 3) B 3 0.00202 1.57580 39. RY*( 4) B 3 0.00072 0.92317 40. RY*( 5) B 3 0.00042 2.00902 41. RY*( 6) B 3 0.00021 2.78006 42. RY*( 7) B 3 0.00012 0.81038 43. RY*( 8) B 3 0.00000 1.14418 44. RY*( 9) B 3 0.00000 2.16887 45. RY*( 10) B 3 0.00001 1.88893 46. RY*( 1) H 4 0.00025 0.73519 47. RY*( 2) H 4 0.00001 2.39942 48. RY*( 3) H 4 0.00001 2.96267 49. RY*( 4) H 4 0.00001 2.22592 50. RY*( 1) B 5 0.00332 0.91861 51. RY*( 2) B 5 0.00273 0.42621 52. RY*( 3) B 5 0.00202 1.57580 53. RY*( 4) B 5 0.00072 0.92317 54. RY*( 5) B 5 0.00042 2.00902 55. RY*( 6) B 5 0.00021 2.78006 56. RY*( 7) B 5 0.00012 0.81038 57. RY*( 8) B 5 0.00000 2.16651 58. RY*( 9) B 5 0.00000 1.14418 59. RY*( 10) B 5 0.00001 1.89129 60. RY*( 1) H 6 0.00025 0.73519 61. RY*( 2) H 6 0.00001 2.82195 62. RY*( 3) H 6 0.00001 2.54015 63. RY*( 4) H 6 0.00001 2.22592 64. RY*( 1) N 7 0.00156 1.47235 65. RY*( 2) N 7 0.00095 1.19034 66. RY*( 3) N 7 0.00010 2.12661 67. RY*( 4) N 7 0.00009 1.25348 68. RY*( 5) N 7 0.00004 1.98329 69. RY*( 6) N 7 0.00003 2.50513 70. RY*( 7) N 7 0.00002 3.43828 71. RY*( 8) N 7 0.00000 1.51056 72. RY*( 9) N 7 0.00001 2.49543 73. RY*( 10) N 7 0.00001 2.22117 74. RY*( 1) H 8 0.00102 0.69908 75. RY*( 2) H 8 0.00039 2.26812 76. RY*( 3) H 8 0.00035 2.51066 77. RY*( 4) H 8 0.00001 3.01248 78. RY*( 1) N 9 0.00156 1.47235 79. RY*( 2) N 9 0.00095 1.19034 80. RY*( 3) N 9 0.00010 2.12661 81. RY*( 4) N 9 0.00009 1.25348 82. RY*( 5) N 9 0.00004 1.98329 83. RY*( 6) N 9 0.00003 2.50513 84. RY*( 7) N 9 0.00002 3.44172 85. RY*( 8) N 9 0.00000 1.51056 86. RY*( 9) N 9 0.00001 2.49079 87. RY*( 10) N 9 0.00001 2.22237 88. RY*( 1) H 10 0.00102 0.69908 89. RY*( 2) H 10 0.00039 2.26812 90. RY*( 3) H 10 0.00035 2.51066 91. RY*( 4) H 10 0.00001 3.01248 92. RY*( 1) N 11 0.00156 1.47235 93. RY*( 2) N 11 0.00095 1.19034 94. RY*( 3) N 11 0.00010 2.12661 95. RY*( 4) N 11 0.00009 1.25348 96. RY*( 5) N 11 0.00004 1.98329 97. RY*( 6) N 11 0.00003 2.50513 98. RY*( 7) N 11 0.00002 3.44172 99. RY*( 8) N 11 0.00000 1.51056 100. RY*( 9) N 11 0.00001 2.49079 101. RY*( 10) N 11 0.00001 2.22237 102. RY*( 1) H 12 0.00102 0.69908 103. RY*( 2) H 12 0.00039 2.26812 104. RY*( 3) H 12 0.00035 2.51066 105. RY*( 4) H 12 0.00001 3.01248 106. BD*( 1) B 1 - H 2 0.00615 0.50949 107. BD*( 1) B 1 - N 7 0.01540 0.50529 108. BD*( 2) B 1 - N 7 0.17643 0.06324 112(v),117(v),28(g),24(g) 109. BD*( 1) B 1 - N 9 0.01540 0.50529 110. BD*( 1) B 3 - H 4 0.00615 0.50949 111. BD*( 1) B 3 - N 9 0.01540 0.50529 112. BD*( 2) B 3 - N 9 0.17643 0.06324 117(v),108(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50529 114. BD*( 1) B 5 - H 6 0.00615 0.50949 115. BD*( 1) B 5 - N 7 0.01540 0.50529 116. BD*( 1) B 5 - N 11 0.01540 0.50529 117. BD*( 2) B 5 - N 11 0.17643 0.06324 112(v),108(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49146 119. BD*( 1) N 9 - H 10 0.01234 0.49146 120. BD*( 1) N 11 - H 12 0.01234 0.49146 ------------------------------- Total Lewis 41.27961 ( 98.2848%) Valence non-Lewis 0.67712 ( 1.6122%) Rydberg non-Lewis 0.04327 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0780 -8.7457 -8.4876 -0.0102 -0.0084 0.1180 Low frequencies --- 289.2035 289.2122 403.8165 Diagonal vibrational polarizability: 7.3624839 7.3614268 14.1981749 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 -- 289.2035 289.2122 403.8165 Red. masses -- 2.9281 2.9281 1.9265 Frc consts -- 0.1443 0.1443 0.1851 IR Inten -- 0.0000 0.0000 23.8800 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 2 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 3 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 4 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 5 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 6 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 7 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 8 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 9 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 10 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 11 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 4 5 6 E' E' E" Frequencies -- 524.8630 524.8659 708.5154 Red. masses -- 6.4530 6.4530 1.1571 Frc consts -- 1.0474 1.0474 0.3422 IR Inten -- 0.6369 0.6376 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 -0.06 0.00 0.28 -0.20 0.00 0.00 0.00 0.01 2 1 0.04 0.26 0.00 0.33 -0.12 0.00 0.00 0.00 -0.03 3 5 -0.03 0.35 0.00 -0.13 -0.09 0.00 0.00 0.00 -0.05 4 1 0.07 0.34 0.00 0.24 -0.09 0.00 0.00 0.00 0.13 5 5 0.27 0.05 0.00 0.17 0.21 0.00 0.00 0.00 0.04 6 1 0.13 0.28 0.00 0.31 -0.03 0.00 0.00 0.00 -0.09 7 7 0.05 -0.35 0.00 0.17 0.09 0.00 0.00 0.00 0.07 8 1 -0.05 -0.35 0.00 -0.17 0.09 0.00 0.00 0.00 -0.77 9 7 -0.29 -0.02 0.00 -0.16 -0.24 0.00 0.00 0.00 -0.05 10 1 -0.16 -0.24 0.00 -0.28 -0.02 0.00 0.00 0.00 0.57 11 7 0.17 0.10 0.00 -0.28 0.22 0.00 0.00 0.00 -0.02 12 1 -0.01 -0.20 0.00 -0.32 0.13 0.00 0.00 0.00 0.21 7 8 9 E" A2" A1' Frequencies -- 708.5161 730.9601 864.5119 Red. masses -- 1.1571 1.2612 7.4073 Frc consts -- 0.3422 0.3970 3.2617 IR Inten -- 0.0000 60.4557 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 3 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.01 0.00 4 1 0.00 0.00 0.03 0.00 0.00 0.08 0.00 -0.02 0.00 5 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.41 0.00 8 1 0.00 0.00 -0.21 0.00 0.00 0.56 0.00 0.41 0.00 9 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.35 -0.20 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.56 0.36 -0.21 0.00 10 11 12 E" E" A2" Frequencies -- 927.9241 927.9242 937.0162 Red. masses -- 1.4793 1.4793 1.4562 Frc consts -- 0.7505 0.7505 0.7533 IR Inten -- 0.0000 0.0000 235.3062 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.00 -0.04 0.00 0.00 0.10 2 1 0.00 0.00 -0.75 0.00 0.00 0.20 0.00 0.00 -0.49 3 5 0.00 0.00 -0.04 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 0.20 0.00 0.00 -0.75 0.00 0.00 -0.49 5 5 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.10 6 1 0.00 0.00 0.55 0.00 0.00 0.55 0.00 0.00 -0.49 7 7 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.06 8 1 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.27 9 7 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.06 10 1 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.27 11 7 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.06 12 1 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.27 13 14 15 ?A ?A ?A Frequencies -- 944.8051 944.8076 945.0282 Red. masses -- 1.6482 1.6482 5.7213 Frc consts -- 0.8668 0.8668 3.0105 IR Inten -- 0.0042 0.0041 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 0.09 0.00 0.08 0.08 0.00 0.35 -0.20 0.00 2 1 -0.02 0.22 0.00 0.37 0.57 0.00 0.37 -0.20 0.00 3 5 0.11 0.04 0.00 0.03 -0.13 0.00 0.00 0.39 0.00 4 1 0.68 0.04 0.00 0.19 -0.13 0.00 -0.01 0.42 0.00 5 5 -0.04 -0.11 0.00 -0.12 0.02 0.00 -0.34 -0.20 0.00 6 1 0.16 -0.48 0.00 -0.33 0.38 0.00 -0.37 -0.20 0.00 7 7 0.05 0.02 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 8 1 0.31 0.03 0.00 0.09 -0.09 0.00 0.00 -0.01 0.00 9 7 -0.04 -0.06 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 10 1 0.06 -0.23 0.00 -0.17 0.16 0.00 0.01 0.01 0.00 11 7 -0.07 0.05 0.00 0.04 0.03 0.00 0.01 0.00 0.00 12 1 -0.04 0.12 0.00 0.18 0.26 0.00 -0.01 0.01 0.00 16 17 18 A2' E' E' Frequencies -- 1052.0733 1080.6387 1080.6413 Red. masses -- 1.0304 1.2581 1.2581 Frc consts -- 0.6720 0.8656 0.8656 IR Inten -- 0.0000 0.2056 0.2055 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.00 -0.03 0.00 2 1 -0.25 -0.43 0.00 -0.11 -0.09 0.00 -0.24 -0.44 0.00 3 5 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.05 0.00 4 1 0.49 0.00 0.00 -0.50 0.01 0.00 -0.13 -0.05 0.00 5 5 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.02 -0.03 0.00 6 1 -0.25 0.43 0.00 -0.21 0.30 0.00 0.15 -0.34 0.00 7 7 0.02 0.00 0.00 0.09 0.01 0.00 0.02 -0.03 0.00 8 1 0.30 0.00 0.00 0.60 0.01 0.00 0.16 -0.03 0.00 9 7 -0.01 0.02 0.00 0.01 -0.07 0.00 -0.06 0.05 0.00 10 1 -0.15 0.26 0.00 0.20 -0.39 0.00 -0.24 0.36 0.00 11 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.07 0.00 12 1 -0.15 -0.26 0.00 0.05 0.16 0.00 0.31 0.51 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.7488 1313.9099 1400.2886 Red. masses -- 4.3177 1.4714 1.9454 Frc consts -- 3.9479 1.4967 2.2475 IR Inten -- 0.0000 0.0000 10.4420 Atom AN X Y Z X Y Z X Y Z 1 5 -0.14 -0.25 0.00 -0.01 -0.01 0.00 -0.04 0.08 0.00 2 1 0.14 0.25 0.00 -0.12 -0.21 0.00 -0.15 -0.05 0.00 3 5 0.29 0.00 0.00 0.01 0.00 0.00 0.20 0.02 0.00 4 1 -0.29 0.00 0.00 0.25 0.00 0.00 -0.45 0.03 0.00 5 5 -0.14 0.25 0.00 -0.01 0.01 0.00 0.03 -0.15 0.00 6 1 0.14 -0.25 0.00 -0.12 0.21 0.00 -0.23 0.25 0.00 7 7 0.15 0.00 0.00 0.11 0.00 0.00 0.07 0.02 0.00 8 1 0.38 0.00 0.00 -0.51 0.00 0.00 -0.59 0.02 0.00 9 7 -0.07 0.13 0.00 -0.05 0.09 0.00 -0.02 -0.07 0.00 10 1 -0.19 0.33 0.00 0.26 -0.44 0.00 -0.27 0.34 0.00 11 7 -0.07 -0.13 0.00 -0.05 -0.09 0.00 -0.06 0.06 0.00 12 1 -0.19 -0.33 0.00 0.26 0.44 0.00 -0.15 -0.09 0.00 22 23 24 E' E' E' Frequencies -- 1400.2994 1492.3680 1492.3687 Red. masses -- 1.9454 4.2482 4.2484 Frc consts -- 2.2475 5.5745 5.5747 IR Inten -- 10.4294 494.4911 494.4491 Atom AN X Y Z X Y Z X Y Z 1 5 -0.11 -0.16 0.00 0.18 -0.02 0.00 0.09 0.24 0.00 2 1 0.20 0.40 0.00 0.13 -0.15 0.00 -0.17 -0.18 0.00 3 5 -0.05 0.07 0.00 0.26 -0.04 0.00 0.07 0.17 0.00 4 1 0.12 0.10 0.00 -0.24 -0.05 0.00 -0.06 0.19 0.00 5 5 0.12 -0.10 0.00 0.20 -0.10 0.00 0.01 0.22 0.00 6 1 -0.10 0.32 0.00 0.03 0.22 0.00 0.21 -0.08 0.00 7 7 -0.02 0.08 0.00 -0.27 0.02 0.00 -0.07 -0.09 0.00 8 1 0.16 0.09 0.00 0.58 0.02 0.00 0.16 -0.09 0.00 9 7 0.08 -0.02 0.00 -0.16 0.14 0.00 0.04 -0.21 0.00 10 1 -0.16 0.41 0.00 0.16 -0.40 0.00 -0.27 0.34 0.00 11 7 -0.05 -0.05 0.00 -0.12 -0.02 0.00 -0.12 -0.25 0.00 12 1 0.27 0.52 0.00 0.00 0.18 0.00 0.31 0.49 0.00 25 26 27 E' E' A1' Frequencies -- 2639.7444 2639.7464 2649.6799 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5108 4.5108 4.5541 IR Inten -- 283.8728 283.8054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 2 1 0.68 -0.39 0.00 -0.18 0.10 0.00 0.50 -0.29 0.00 3 5 0.00 0.02 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 4 1 0.00 -0.21 0.00 0.00 0.78 0.00 0.00 0.57 0.00 5 5 -0.05 -0.03 0.00 -0.05 -0.03 0.00 0.05 0.03 0.00 6 1 0.50 0.29 0.00 0.50 0.29 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3641.7923 3643.6126 3643.6126 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4144 8.4174 8.4174 IR Inten -- 0.0000 39.7984 39.7945 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 8 1 0.00 -0.58 0.00 0.00 0.21 0.00 0.00 0.79 0.00 9 7 -0.04 -0.02 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 10 1 0.50 0.29 0.00 -0.50 -0.29 0.00 0.50 0.29 0.00 11 7 0.04 -0.02 0.00 0.05 -0.03 0.00 0.01 -0.01 0.00 12 1 -0.50 0.29 0.00 -0.68 0.39 0.00 -0.18 0.10 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52373 342.52373 685.04746 X 0.35274 0.93572 0.00000 Y 0.93572 -0.35274 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26895 5.26895 2.63448 Zero-point vibrational energy 245763.8 (Joules/Mol) 58.73895 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.10 416.11 581.00 755.16 755.16 (Kelvin) 1019.39 1019.40 1051.69 1243.84 1335.07 1335.07 1348.16 1359.36 1359.37 1359.68 1513.70 1554.80 1554.80 1792.35 1890.42 2014.70 2014.72 2147.18 2147.18 3798.00 3798.00 3812.29 5239.72 5242.34 5242.34 Zero-point correction= 0.093606 (Hartree/Particle) Thermal correction to Energy= 0.098820 Thermal correction to Enthalpy= 0.099765 Thermal correction to Gibbs Free Energy= 0.067170 Sum of electronic and zero-point Energies= -242.590982 Sum of electronic and thermal Energies= -242.585768 Sum of electronic and thermal Enthalpies= -242.584824 Sum of electronic and thermal Free Energies= -242.617418 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.011 20.454 68.601 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 7.180 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127050D-30 -30.896026 -71.140729 Total V=0 0.144502D+13 12.159874 27.999144 Vib (Bot) 0.261739D-42 -42.582131 -98.048979 Vib (Bot) 1 0.661528D+00 -0.179452 -0.413202 Vib (Bot) 2 0.661505D+00 -0.179467 -0.413237 Vib (Bot) 3 0.440143D+00 -0.356406 -0.820655 Vib (Bot) 4 0.306162D+00 -0.514049 -1.183642 Vib (Bot) 5 0.306159D+00 -0.514053 -1.183650 Vib (V=0) 0.297693D+01 0.473769 1.090893 Vib (V=0) 1 0.132923D+01 0.123600 0.284599 Vib (V=0) 2 0.132921D+01 0.123594 0.284585 Vib (V=0) 3 0.116613D+01 0.066746 0.153689 Vib (V=0) 4 0.108629D+01 0.035945 0.082767 Vib (V=0) 5 0.108629D+01 0.035945 0.082766 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169140D+05 4.228246 9.735897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000021677 0.000000000 2 1 0.000000000 0.000008092 0.000000000 3 5 -0.000018773 -0.000010838 0.000000000 4 1 -0.000007008 -0.000004046 0.000000000 5 5 0.000018773 -0.000010838 0.000000000 6 1 0.000007008 -0.000004046 0.000000000 7 7 -0.000022780 -0.000013152 0.000000000 8 1 0.000001298 0.000000749 0.000000000 9 7 0.000022780 -0.000013152 0.000000000 10 1 -0.000001298 0.000000749 0.000000000 11 7 0.000000000 0.000026304 0.000000000 12 1 0.000000000 -0.000001498 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026304 RMS 0.000010122 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 0.01375 0.02642 0.03932 Eigenvalues --- 0.03932 0.04349 0.04709 0.04709 0.05458 Eigenvalues --- 0.05458 0.08136 0.08136 0.13844 0.16566 Eigenvalues --- 0.16566 0.17012 0.17470 0.22371 0.32862 Eigenvalues --- 0.32862 0.60010 0.60011 0.71517 0.74257 Eigenvalues --- 0.99803 0.99804 1.15167 1.15167 1.15398 Angle between quadratic step and forces= 40.53 degrees. ClnCor: largest displacement from symmetrization is 1.76D-09 for atom 12. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.93D-16 for atom 12. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 2.74154 0.00002 0.00000 0.00007 0.00007 2.74161 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 5.00001 0.00001 0.00000 0.00010 0.00010 5.00010 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.37425 -0.00002 0.00000 -0.00006 -0.00006 -2.37431 Y3 -1.37077 -0.00001 0.00000 -0.00004 -0.00004 -1.37081 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -4.33013 -0.00001 0.00000 -0.00008 -0.00008 -4.33022 Y4 -2.50000 0.00000 0.00000 -0.00005 -0.00005 -2.50005 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.37425 0.00002 0.00000 0.00006 0.00006 2.37431 Y5 -1.37077 -0.00001 0.00000 -0.00004 -0.00004 -1.37081 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 4.33013 0.00001 0.00000 0.00008 0.00008 4.33022 Y6 -2.50000 0.00000 0.00000 -0.00005 -0.00005 -2.50005 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 2.30669 -0.00002 0.00000 -0.00005 -0.00005 2.30664 Y7 1.33177 -0.00001 0.00000 -0.00003 -0.00003 1.33174 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.95911 0.00000 0.00000 -0.00004 -0.00004 3.95907 Y8 2.28579 0.00000 0.00000 -0.00002 -0.00002 2.28577 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -2.30669 0.00002 0.00000 0.00005 0.00005 -2.30664 Y9 1.33177 -0.00001 0.00000 -0.00003 -0.00003 1.33174 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -3.95911 0.00000 0.00000 0.00004 0.00004 -3.95907 Y10 2.28579 0.00000 0.00000 -0.00002 -0.00002 2.28577 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 -2.66354 0.00003 0.00000 0.00006 0.00006 -2.66348 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 -4.57159 0.00000 0.00000 0.00005 0.00005 -4.57154 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.708962D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d,p)|B3H6N3|HSH16|16- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| Borazine frequency.||0,1|B,-0.0000000017,1.45076167,0.|H,-0.0000000032 ,2.64588908,0.|B,-1.2563964612,-0.7253808383,0.|H,-2.2914071583,-1.322 9445445,0.|B,1.256396463,-0.7253808353,0.|H,2.2914071615,-1.322944539, 0.|N,1.2206491517,0.7047421171,0.|H,2.0950714703,1.2095900795,0.|N,-1. 2206491534,0.7047421141,0.|H,-2.0950714732,1.2095900745,0.|N,0.0000000 017,-1.4094842348,0.|H,0.0000000029,-2.4191801575,0.||Version=EM64W-G0 9RevD.01|State=1-A1'|HF=-242.6845881|RMSD=2.352e-009|RMSF=1.012e-005|Z eroPoint=0.0936065|Thermal=0.0988203|Dipole=0.,0.,0.|DipoleDeriv=1.178 6676,-0.0000565,0.,-0.0000546,0.9828217,0.,0.,0.,0.3525536,-0.1307049, 0.0000386,0.,0.0000421,-0.3638057,0.,0.,0.,-0.1249266,1.0317472,-0.084 8165,0.,-0.0848155,1.1297484,0.,0.,0.,0.3525274,-0.3055123,-0.100953,0 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.00000701,0.00000405,0.,-0.00001877,0.00001084,0.,-0.00000701,0.000004 05,0.,0.00002278,0.00001315,0.,-0.00000130,-0.00000075,0.,-0.00002278, 0.00001315,0.,0.00000130,-0.00000075,0.,0.,-0.00002630,0.,0.,0.0000015 0,0.|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 16:32:37 2018.