Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vp1216\Desktop\2nd year inorganic lab\mini project\vis hali_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 2.29157 1.32304 0. H 2.09485 -1.20947 0. H 0. -2.64607 0. H -2.09485 -1.20947 0. H -2.29157 1.32304 0. H 0. 2.41893 0. B -1.25669 0.72555 0. B 1.25669 0.72555 0. B 0. -1.4511 0. N 0. 1.40914 0. N 1.22035 -0.70457 0. N -1.22035 -0.70457 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 2.291565 1.323036 0.000000 2 1 0 2.094854 -1.209465 0.000000 3 1 0 0.000000 -2.646071 0.000000 4 1 0 -2.094854 -1.209465 0.000000 5 1 0 -2.291565 1.323036 0.000000 6 1 0 0.000000 2.418930 0.000000 7 5 0 -1.256688 0.725549 0.000000 8 5 0 1.256688 0.725549 0.000000 9 5 0 0.000000 -1.451099 0.000000 10 7 0 0.000000 1.409142 0.000000 11 7 0 1.220353 -0.704571 0.000000 12 7 0 -1.220353 -0.704571 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540129 0.000000 3 H 4.583130 2.540128 0.000000 4 H 5.065001 4.189708 2.540128 0.000000 5 H 4.583130 5.065001 4.583130 2.540129 0.000000 6 H 2.540129 4.189709 5.065001 4.189709 2.540129 7 B 3.598207 3.870028 3.598206 2.108744 1.194973 8 B 1.194973 2.108744 3.598206 3.870028 3.598207 9 B 3.598207 2.108744 1.194972 2.108744 3.598207 10 N 2.293182 3.353433 4.055213 3.353433 2.293182 11 N 2.293182 1.009787 2.293182 3.353433 4.055214 12 N 4.055214 3.353433 2.293182 1.009787 2.293182 6 7 8 9 10 6 H 0.000000 7 B 2.108745 0.000000 8 B 2.108745 2.513376 0.000000 9 B 3.870029 2.513376 2.513376 0.000000 10 N 1.009788 1.430582 1.430582 2.860241 0.000000 11 N 3.353434 2.860240 1.430582 1.430582 2.440706 12 N 3.353434 1.430582 2.860240 1.430582 2.440706 11 12 11 N 0.000000 12 N 2.440706 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 2.291565 1.323036 0.000000 2 1 0 2.094854 -1.209465 0.000000 3 1 0 0.000000 -2.646072 0.000000 4 1 0 -2.094854 -1.209465 0.000000 5 1 0 -2.291565 1.323036 0.000000 6 1 0 0.000000 2.418929 0.000000 7 5 0 -1.256688 0.725549 0.000000 8 5 0 1.256688 0.725549 0.000000 9 5 0 0.000000 -1.451098 0.000000 10 7 0 0.000000 1.409142 0.000000 11 7 0 1.220353 -0.704571 0.000000 12 7 0 -1.220353 -0.704571 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691996 5.2691996 2.6345998 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 197.7559394655 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) = -242.684581480 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.03D+00 6.59D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.44D-01 8.27D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.24D-03 8.75D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.15D-05 7.03D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 7.44D-08 3.79D-05. 10 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 2.37D-10 2.85D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 3.13D-13 7.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 -- -14.31543 -14.31543 -14.31543 -6.74677 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88854 -0.83510 -0.83510 -0.55128 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43391 -0.43391 -0.43198 Alpha occ. eigenvalues -- -0.38650 -0.36131 -0.32000 -0.32000 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08956 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12502 0.16901 0.19639 0.19639 0.24245 Alpha virt. eigenvalues -- 0.27176 0.27176 0.28711 0.34579 0.34579 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55302 0.55302 0.63688 0.67025 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79024 0.79024 0.83799 Alpha virt. eigenvalues -- 0.83799 0.87417 0.88022 0.88502 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02089 1.07241 1.07241 1.09348 Alpha virt. eigenvalues -- 1.11046 1.12920 1.20948 1.20948 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30874 1.30874 1.31042 1.42175 Alpha virt. eigenvalues -- 1.42175 1.49859 1.66290 1.74485 1.74485 Alpha virt. eigenvalues -- 1.80258 1.80258 1.84789 1.84789 1.91400 Alpha virt. eigenvalues -- 1.93281 1.93281 1.98897 2.14885 2.14885 Alpha virt. eigenvalues -- 2.29923 2.32516 2.33072 2.33072 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35639 2.37700 2.37700 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49644 2.49644 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73523 2.90068 2.90068 Alpha virt. eigenvalues -- 2.90146 3.11288 3.14821 3.14821 3.15235 Alpha virt. eigenvalues -- 3.44245 3.44245 3.56540 3.62929 3.62929 Alpha virt. eigenvalues -- 4.02027 4.16608 4.16608 4.31365 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31543 -14.31543 -14.31543 -6.74677 -6.74677 1 1 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00052 2 2S 0.00000 0.00000 0.00006 0.00411 0.00031 3 3PX 0.00001 0.00001 0.00002 0.00001 0.00010 4 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00015 -0.00009 0.00014 -0.00022 -0.00002 7 2S -0.00027 0.00016 -0.00033 0.00026 -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 -0.00001 0.00001 -0.00061 0.00000 12 2S 0.00000 0.00000 0.00006 0.00411 0.00000 13 3PX -0.00001 0.00000 0.00000 0.00000 -0.00009 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00002 17 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 18 3PX 0.00007 0.00004 -0.00003 0.00021 0.00004 19 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 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 0.00411 -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 0.00017 0.00014 -0.00022 0.00000 27 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 28 3PX -0.00001 0.00000 0.00000 0.00000 -0.00056 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 32 2S -0.00010 0.00006 0.00022 0.03277 0.03997 33 2PX -0.00001 0.00028 0.00025 0.00139 0.00105 34 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 37 3PX 0.00003 -0.00022 -0.00007 0.00490 -0.00198 38 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00168 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 41 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 42 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 43 4XY 0.00000 0.00013 0.00009 -0.00022 0.00025 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 47 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 48 2PX -0.00001 -0.00028 -0.00025 -0.00139 0.00105 49 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 52 3PX 0.00003 0.00022 0.00007 -0.00490 -0.00198 53 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00168 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 56 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 57 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 58 4XY 0.00000 -0.00013 -0.00009 0.00022 0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 62 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 63 2PX 0.00048 0.00000 0.00000 0.00000 0.00011 64 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00000 0.00048 -0.00054 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0.32851 100 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 101 4YY -0.00347 0.00000 0.00000 0.00000 -0.00001 102 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.00001 0.00005 0.00000 0.00000 0.00000 107 2S -0.00031 -0.00111 0.00000 0.00000 0.00001 108 2PX -0.00125 -0.00199 0.00000 0.00000 0.00005 109 2PY 0.00000 0.00000 0.00038 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00093 0.00000 111 3S -0.00110 -0.00398 0.00000 0.00000 0.00031 112 3PX -0.00398 -0.00415 0.00000 0.00000 0.00055 113 3PY 0.00000 0.00000 0.00208 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00674 0.00000 115 4XX 0.00031 0.00055 0.00000 0.00000 0.00000 116 4YY -0.00005 -0.00009 0.00000 0.00000 0.00000 117 4ZZ -0.00001 -0.00004 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00012 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00049 102 4ZZ 0.00010 0.00060 103 4XY 0.00000 0.00000 0.00065 104 4XZ 0.00000 0.00000 0.00000 0.00007 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 106 12 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00005 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00009 -0.00004 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 N 1S 2.06026 107 2S -0.02569 0.38290 108 2PX 0.00000 0.00000 0.50632 109 2PY 0.00000 0.00000 0.00000 0.53798 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.57226 111 3S -0.03114 0.30357 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.11310 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.11644 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.22454 115 4XX -0.00074 -0.00332 0.00000 0.00000 0.00000 116 4YY -0.00076 -0.00306 0.00000 0.00000 0.00000 117 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.41247 112 3PX 0.00000 0.09582 113 3PY 0.00000 0.00000 0.09661 114 3PZ 0.00000 0.00000 0.00000 0.32851 115 4XX -0.00317 0.00000 0.00000 0.00000 0.00058 116 4YY -0.00347 0.00000 0.00000 0.00000 -0.00001 117 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00005 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00049 117 4ZZ 0.00010 0.00060 118 4XY 0.00000 0.00000 0.00065 119 4XZ 0.00000 0.00000 0.00000 0.00007 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 Gross orbital populations: 1 1 1 H 1S 0.52873 2 2S 0.55186 3 3PX 0.00395 4 3PY 0.00160 5 3PZ 0.00052 6 2 H 1S 0.52087 7 2S 0.20153 8 3PX 0.01221 9 3PY 0.00807 10 3PZ 0.00699 11 3 H 1S 0.52873 12 2S 0.55186 13 3PX 0.00042 14 3PY 0.00513 15 3PZ 0.00052 16 4 H 1S 0.52087 17 2S 0.20153 18 3PX 0.01221 19 3PY 0.00807 20 3PZ 0.00699 21 5 H 1S 0.52873 22 2S 0.55186 23 3PX 0.00395 24 3PY 0.00160 25 3PZ 0.00052 26 6 H 1S 0.52087 27 2S 0.20153 28 3PX 0.00600 29 3PY 0.01428 30 3PZ 0.00699 31 7 B 1S 1.99177 32 2S 0.54679 33 2PX 0.63450 34 2PY 0.61131 35 2PZ 0.25169 36 3S 0.24551 37 3PX 0.09911 38 3PY 0.05926 39 3PZ 0.16726 40 4XX 0.02598 41 4YY 0.02926 42 4ZZ -0.02133 43 4XY 0.02978 44 4XZ 0.00820 45 4YZ 0.01361 46 8 B 1S 1.99177 47 2S 0.54679 48 2PX 0.63450 49 2PY 0.61131 50 2PZ 0.25169 51 3S 0.24551 52 3PX 0.09911 53 3PY 0.05926 54 3PZ 0.16726 55 4XX 0.02598 56 4YY 0.02926 57 4ZZ -0.02133 58 4XY 0.02978 59 4XZ 0.00820 60 4YZ 0.01361 61 9 B 1S 1.99177 62 2S 0.54679 63 2PX 0.59972 64 2PY 0.64609 65 2PZ 0.25169 66 3S 0.24551 67 3PX 0.03934 68 3PY 0.11903 69 3PZ 0.16726 70 4XX 0.02925 71 4YY 0.02269 72 4ZZ -0.02133 73 4XY 0.03308 74 4XZ 0.01631 75 4YZ 0.00550 76 10 N 1S 1.99164 77 2S 0.77183 78 2PX 0.88745 79 2PY 0.80678 80 2PZ 0.86379 81 3S 0.79861 82 3PX 0.33519 83 3PY 0.35009 84 3PZ 0.68624 85 4XX -0.00294 86 4YY -0.00373 87 4ZZ -0.01870 88 4XY 0.00303 89 4XZ 0.00113 90 4YZ 0.00055 91 11 N 1S 1.99164 92 2S 0.77183 93 2PX 0.82694 94 2PY 0.86728 95 2PZ 0.86379 96 3S 0.79861 97 3PX 0.34637 98 3PY 0.33891 99 3PZ 0.68624 100 4XX -0.00544 101 4YY -0.00504 102 4ZZ -0.01870 103 4XY 0.00684 104 4XZ 0.00070 105 4YZ 0.00099 106 12 N 1S 1.99164 107 2S 0.77183 108 2PX 0.82694 109 2PY 0.86728 110 2PZ 0.86379 111 3S 0.79861 112 3PX 0.34637 113 3PY 0.33891 114 3PZ 0.68624 115 4XX -0.00544 116 4YY -0.00504 117 4ZZ -0.01870 118 4XY 0.00684 119 4XZ 0.00070 120 4YZ 0.00099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779468 -0.003447 -0.000098 0.000008 -0.000098 -0.003447 2 H -0.003447 0.455400 -0.003447 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003447 0.779468 -0.003447 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003447 0.455400 -0.003447 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003447 0.779468 -0.003447 6 H -0.003447 -0.000108 0.000008 -0.000108 -0.003447 0.455400 7 B 0.002904 0.000834 0.002904 -0.030050 0.383126 -0.030050 8 B 0.383126 -0.030050 0.002904 0.000834 0.002904 -0.030050 9 B 0.002904 -0.030050 0.383126 -0.030050 0.002904 0.000834 10 N -0.037296 0.002246 -0.000063 0.002246 -0.037296 0.356147 11 N -0.037296 0.356147 -0.037296 0.002246 -0.000063 0.002246 12 N -0.000063 0.002246 -0.037296 0.356147 -0.037296 0.002246 7 8 9 10 11 12 1 H 0.002904 0.383126 0.002904 -0.037296 -0.037296 -0.000063 2 H 0.000834 -0.030050 -0.030050 0.002246 0.356147 0.002246 3 H 0.002904 0.002904 0.383126 -0.000063 -0.037296 -0.037296 4 H -0.030050 0.000834 -0.030050 0.002246 0.002246 0.356147 5 H 0.383126 0.002904 0.002904 -0.037296 -0.000063 -0.037296 6 H -0.030050 -0.030050 0.000834 0.356147 0.002246 0.002246 7 B 3.477731 -0.009055 -0.009055 0.460225 -0.017043 0.460225 8 B -0.009055 3.477731 -0.009055 0.460225 0.460225 -0.017043 9 B -0.009055 -0.009055 3.477731 -0.017043 0.460225 0.460225 10 N 0.460225 0.460225 -0.017043 6.334995 -0.026710 -0.026710 11 N -0.017043 0.460225 0.460225 -0.026710 6.334995 -0.026710 12 N 0.460225 -0.017043 0.460225 -0.026710 -0.026710 6.334995 Mulliken charges: 1 1 H -0.086667 2 H 0.250328 3 H -0.086667 4 H 0.250328 5 H -0.086667 6 H 0.250328 7 B 0.307304 8 B 0.307304 9 B 0.307304 10 N -0.470965 11 N -0.470965 12 N -0.470965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220637 8 B 0.220637 9 B 0.220637 10 N -0.220637 11 N -0.220637 12 N -0.220637 APT charges: 1 1 H -0.206327 2 H 0.188723 3 H -0.206321 4 H 0.188723 5 H -0.206327 6 H 0.188731 7 B 0.837956 8 B 0.837956 9 B 0.837949 10 N -0.820418 11 N -0.820372 12 N -0.820372 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631629 8 B 0.631629 9 B 0.631628 10 N -0.631687 11 N -0.631649 12 N -0.631649 Electronic spatial extent (au): = 476.2056 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= -33.2427 YY= -33.2427 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3855 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3806 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3806 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8633 YYYY= -303.8633 ZZZZ= -36.6040 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2878 XXZZ= -61.7494 YYZZ= -61.7494 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977559394655D+02 E-N=-9.595155473175D+02 KE= 2.403806302825D+02 Symmetry A1 KE= 1.512553146916D+02 Symmetry A2 KE= 2.950890058725D+00 Symmetry B1 KE= 8.093724376768D+01 Symmetry B2 KE= 5.237181764522D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315432 21.954827 2 (E')--O -14.315432 21.954827 3 (A1')--O -14.315429 21.954757 4 (A1')--O -6.746774 10.796638 5 (E')--O -6.746766 10.794919 6 (E')--O -6.746766 10.794919 7 (A1')--O -0.888544 1.824999 8 (E')--O -0.835105 1.979248 9 (E')--O -0.835105 1.979248 10 (A1')--O -0.551279 1.276375 11 (E')--O -0.524574 1.473246 12 (E')--O -0.524574 1.473246 13 (E')--O -0.433909 1.481203 14 (E')--O -0.433909 1.481203 15 (A2')--O -0.431985 1.596665 16 (A1')--O -0.386500 0.902931 17 (A2")--O -0.361311 1.143146 18 (E')--O -0.320000 1.188514 19 (E')--O -0.320000 1.188514 20 (E")--O -0.275889 1.475445 21 (E")--O -0.275889 1.475445 22 (E")--V 0.024225 1.053005 23 (E")--V 0.024225 1.053005 24 (A1')--V 0.089562 1.039692 25 (E')--V 0.118245 1.085542 26 (E')--V 0.118245 1.085542 27 (A2")--V 0.125020 1.392321 28 (A1')--V 0.169007 1.092076 29 (E')--V 0.196392 1.111860 30 (E')--V 0.196392 1.111860 31 (A2')--V 0.242450 0.752743 32 (E')--V 0.271762 1.069734 33 (E')--V 0.271762 1.069734 34 (A1')--V 0.287109 1.026779 35 (E')--V 0.345785 1.607424 36 (E')--V 0.345785 1.607424 37 (A2")--V 0.421085 1.588708 38 (E')--V 0.454970 1.253801 39 (E')--V 0.454970 1.253801 40 (E")--V 0.479121 1.516996 41 (E")--V 0.479121 1.516996 42 (A1')--V 0.500906 1.391075 43 (E')--V 0.553023 2.132762 44 (E')--V 0.553023 2.132762 45 (A1')--V 0.636876 3.008524 46 (A2')--V 0.670255 2.914023 47 (E')--V 0.763907 2.073176 48 (E')--V 0.763907 2.073176 49 (E")--V 0.790236 2.857762 50 (E")--V 0.790236 2.857762 51 (E')--V 0.837992 2.552998 52 (E')--V 0.837992 2.552998 53 (A1')--V 0.874171 1.918702 54 (A2")--V 0.880217 2.876416 55 (A1')--V 0.885025 2.854587 56 (E')--V 0.889048 2.601924 57 (E')--V 0.889048 2.601924 58 (A2')--V 1.020886 2.261152 59 (E')--V 1.072412 2.407615 60 (E')--V 1.072412 2.407615 61 (A1")--V 1.093485 2.039182 62 (A1')--V 1.110462 2.632276 63 (A2")--V 1.129200 2.032835 64 (E")--V 1.209483 2.101074 65 (E")--V 1.209483 2.101074 66 (E')--V 1.247153 2.312842 67 (E')--V 1.247153 2.312842 68 (E")--V 1.308741 2.291587 69 (E")--V 1.308741 2.291587 70 (A1')--V 1.310421 2.177080 71 (E')--V 1.421755 2.745194 72 (E')--V 1.421755 2.745194 73 (A1')--V 1.498585 2.514689 74 (A2')--V 1.662897 3.325966 75 (E')--V 1.744848 3.159872 76 (E')--V 1.744848 3.159872 77 (E')--V 1.802581 3.023884 78 (E')--V 1.802581 3.023884 79 (E")--V 1.847886 2.817775 80 (E")--V 1.847886 2.817775 81 (A2")--V 1.913999 2.886301 82 (E')--V 1.932812 3.310264 83 (E')--V 1.932812 3.310264 84 (A1')--V 1.988968 3.269777 85 (E")--V 2.148849 3.311385 86 (E")--V 2.148849 3.311385 87 (A2')--V 2.299230 3.604381 88 (A2")--V 2.325162 3.124112 89 (E')--V 2.330720 3.548240 90 (E')--V 2.330720 3.548240 91 (E")--V 2.347311 3.141310 92 (E")--V 2.347311 3.141310 93 (A1')--V 2.356393 3.796218 94 (E')--V 2.376996 3.711236 95 (E')--V 2.376996 3.711236 96 (A2')--V 2.441058 3.419410 97 (A1")--V 2.472523 3.627447 98 (E')--V 2.496438 3.784222 99 (E')--V 2.496438 3.784222 100 (E")--V 2.598356 3.553882 101 (E")--V 2.598356 3.553882 102 (E')--V 2.711192 4.140650 103 (E')--V 2.711192 4.140650 104 (A2")--V 2.735232 3.729263 105 (E')--V 2.900675 4.502469 106 (E')--V 2.900675 4.502469 107 (A1')--V 2.901460 4.661041 108 (A2')--V 3.112875 4.563627 109 (E')--V 3.148213 4.609369 110 (E')--V 3.148213 4.609369 111 (A1')--V 3.152354 5.006153 112 (E')--V 3.442455 5.691756 113 (E')--V 3.442455 5.691756 114 (A1')--V 3.565397 6.696605 115 (E')--V 3.629286 7.637706 116 (E')--V 3.629286 7.637706 117 (A1')--V 4.020273 7.867912 118 (E')--V 4.166084 9.795769 119 (E')--V 4.166084 9.795769 120 (A1')--V 4.313646 8.870393 Total kinetic energy from orbitals= 2.403806302825D+02 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.640 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.292 ******************************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) 1.07582 0.00996 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00032 2.82226 4 H 1 py Ryd( 2p) 0.00011 2.54038 5 H 1 pz Ryd( 2p) 0.00001 2.22595 6 H 2 S Val( 1S) 0.56579 0.16521 7 H 2 S Ryd( 2S) 0.00101 0.62912 8 H 2 px Ryd( 2p) 0.00049 2.94724 9 H 2 py Ryd( 2p) 0.00040 2.65628 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07582 0.00996 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00001 2.39944 14 H 3 py Ryd( 2p) 0.00042 2.96320 15 H 3 pz Ryd( 2p) 0.00001 2.22595 16 H 4 S Val( 1S) 0.56579 0.16521 17 H 4 S Ryd( 2S) 0.00101 0.62912 18 H 4 px Ryd( 2p) 0.00049 2.94724 19 H 4 py Ryd( 2p) 0.00040 2.65628 20 H 4 pz Ryd( 2p) 0.00039 2.26809 21 H 5 S Val( 1S) 1.07582 0.00996 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00032 2.82226 24 H 5 py Ryd( 2p) 0.00011 2.54038 25 H 5 pz Ryd( 2p) 0.00001 2.22595 26 H 6 S Val( 1S) 0.56579 0.16521 27 H 6 S Ryd( 2S) 0.00101 0.62912 28 H 6 px Ryd( 2p) 0.00035 2.51079 29 H 6 py Ryd( 2p) 0.00053 3.09273 30 H 6 pz Ryd( 2p) 0.00039 2.26809 31 B 7 S Cor( 1S) 1.99917 -6.65179 32 B 7 S Val( 2S) 0.62941 0.07007 33 B 7 S Ryd( 3S) 0.00092 0.77030 34 B 7 S Ryd( 4S) 0.00018 3.14003 35 B 7 px Val( 2p) 0.68983 0.19769 36 B 7 px Ryd( 3p) 0.00365 0.57861 37 B 7 py Val( 2p) 0.54925 0.19360 38 B 7 py Ryd( 3p) 0.00445 0.49234 39 B 7 pz Val( 2p) 0.37020 0.01430 40 B 7 pz Ryd( 3p) 0.00048 0.44323 41 B 7 dxy Ryd( 3d) 0.00150 2.20032 42 B 7 dxz Ryd( 3d) 0.00072 1.52602 43 B 7 dyz Ryd( 3d) 0.00102 1.56181 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08663 45 B 7 dz2 Ryd( 3d) 0.00050 1.90441 46 B 8 S Cor( 1S) 1.99917 -6.65179 47 B 8 S Val( 2S) 0.62941 0.07007 48 B 8 S Ryd( 3S) 0.00092 0.77030 49 B 8 S Ryd( 4S) 0.00018 3.14003 50 B 8 px Val( 2p) 0.68983 0.19769 51 B 8 px Ryd( 3p) 0.00365 0.57861 52 B 8 py Val( 2p) 0.54925 0.19360 53 B 8 py Ryd( 3p) 0.00445 0.49234 54 B 8 pz Val( 2p) 0.37020 0.01430 55 B 8 pz Ryd( 3p) 0.00048 0.44323 56 B 8 dxy Ryd( 3d) 0.00150 2.20032 57 B 8 dxz Ryd( 3d) 0.00072 1.52602 58 B 8 dyz Ryd( 3d) 0.00102 1.56181 59 B 8 dx2y2 Ryd( 3d) 0.00177 2.08663 60 B 8 dz2 Ryd( 3d) 0.00050 1.90441 61 B 9 S Cor( 1S) 1.99917 -6.65179 62 B 9 S Val( 2S) 0.62941 0.07007 63 B 9 S Ryd( 3S) 0.00092 0.77030 64 B 9 S Ryd( 4S) 0.00018 3.14003 65 B 9 px Val( 2p) 0.47896 0.19156 66 B 9 px Ryd( 3p) 0.00485 0.44920 67 B 9 py Val( 2p) 0.76012 0.19973 68 B 9 py Ryd( 3p) 0.00325 0.62175 69 B 9 pz Val( 2p) 0.37020 0.01430 70 B 9 pz Ryd( 3p) 0.00048 0.44323 71 B 9 dxy Ryd( 3d) 0.00191 2.02979 72 B 9 dxz Ryd( 3d) 0.00117 1.57970 73 B 9 dyz Ryd( 3d) 0.00057 1.50813 74 B 9 dx2y2 Ryd( 3d) 0.00136 2.25716 75 B 9 dz2 Ryd( 3d) 0.00050 1.90441 76 N 10 S Cor( 1S) 1.99943 -14.13058 77 N 10 S Val( 2S) 1.38325 -0.58955 78 N 10 S Ryd( 3S) 0.00034 1.59033 79 N 10 S Ryd( 4S) 0.00002 3.78999 80 N 10 px Val( 2p) 1.60174 -0.28168 81 N 10 px Ryd( 3p) 0.00094 1.15467 82 N 10 py Val( 2p) 1.48615 -0.22328 83 N 10 py Ryd( 3p) 0.00238 1.28102 84 N 10 pz Val( 2p) 1.62701 -0.22311 85 N 10 pz Ryd( 3p) 0.00005 0.82008 86 N 10 dxy Ryd( 3d) 0.00014 2.54158 87 N 10 dxz Ryd( 3d) 0.00004 1.98346 88 N 10 dyz Ryd( 3d) 0.00007 1.94391 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73180 90 N 10 dz2 Ryd( 3d) 0.00040 2.36146 91 N 11 S Cor( 1S) 1.99943 -14.13058 92 N 11 S Val( 2S) 1.38325 -0.58955 93 N 11 S Ryd( 3S) 0.00034 1.59033 94 N 11 S Ryd( 4S) 0.00002 3.78999 95 N 11 px Val( 2p) 1.51504 -0.23788 96 N 11 px Ryd( 3p) 0.00202 1.24943 97 N 11 py Val( 2p) 1.57284 -0.26708 98 N 11 py Ryd( 3p) 0.00130 1.18626 99 N 11 pz Val( 2p) 1.62701 -0.22311 100 N 11 pz Ryd( 3p) 0.00005 0.82008 101 N 11 dxy Ryd( 3d) 0.00033 2.68424 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97358 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58914 105 N 11 dz2 Ryd( 3d) 0.00040 2.36146 106 N 12 S Cor( 1S) 1.99943 -14.13058 107 N 12 S Val( 2S) 1.38325 -0.58955 108 N 12 S Ryd( 3S) 0.00034 1.59033 109 N 12 S Ryd( 4S) 0.00002 3.78999 110 N 12 px Val( 2p) 1.51504 -0.23788 111 N 12 px Ryd( 3p) 0.00202 1.24943 112 N 12 py Val( 2p) 1.57284 -0.26708 113 N 12 py Ryd( 3p) 0.00130 1.18626 114 N 12 pz Val( 2p) 1.62701 -0.22311 115 N 12 pz Ryd( 3p) 0.00005 0.82008 116 N 12 dxy Ryd( 3d) 0.00033 2.68424 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97358 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58914 120 N 12 dz2 Ryd( 3d) 0.00040 2.36146 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07651 0.00000 1.07582 0.00069 1.07651 H 2 0.43192 0.00000 0.56579 0.00229 0.56808 H 3 -0.07651 0.00000 1.07582 0.00069 1.07651 H 4 0.43192 0.00000 0.56579 0.00229 0.56808 H 5 -0.07651 0.00000 1.07582 0.00069 1.07651 H 6 0.43192 0.00000 0.56579 0.00229 0.56808 B 7 0.74694 1.99917 2.23869 0.01520 4.25306 B 8 0.74694 1.99917 2.23869 0.01520 4.25306 B 9 0.74694 1.99917 2.23869 0.01520 4.25306 N 10 -1.10235 1.99943 6.09815 0.00478 8.10235 N 11 -1.10235 1.99943 6.09815 0.00478 8.10235 N 12 -1.10235 1.99943 6.09815 0.00478 8.10235 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69812 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 41.27965 0.72035 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28385 ( 97.613% of 30) ================== ============================ Total Lewis 41.27965 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67710 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72035 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7350* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 8 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 2. (1.98494) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8480* N 11 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7350* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 9 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 0.0000 0.0000 -0.7898 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 4. (1.98494) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8480* N 12 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7350* 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 7 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0007 0.6121 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98494) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8480* N 10 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8784 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 ( 76.47%) 0.8745* N 10 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 8. (1.82088) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 12 ( 23.53%) 0.4851* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0611 -0.0137 0.7812 -0.0081 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 11. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 12. (1.82088) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4322 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 76.47%) 0.8745* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4322 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 15. (1.82088) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99917) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 24. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1035 -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%)p64.94( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0347 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 32. (0.00001) RY*( 3) H 3 s( 0.16%)p99.99( 99.84%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1035 -0.0598 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.94( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 0.0349 0.7744 -0.0201 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0069 0.0000 0.0000 0.0119 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2764 0.0000 0.0000 0.1596 0.0307 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0092 -0.0499 -0.0160 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1352 0.9215 -0.0067 0.1170 0.0038 -0.0676 0.0000 0.0000 0.2924 0.0000 0.0000 -0.1688 0.0134 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.40%)d 0.58( 36.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 0.5145 -0.3183 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 -0.0349 -0.7744 -0.0201 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0119 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8696 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2764 0.0000 0.0000 0.1596 0.0307 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0092 -0.0499 -0.0160 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1352 0.9215 0.0067 -0.1170 0.0038 -0.0676 0.0000 0.0000 -0.2924 0.0000 0.0000 -0.1688 0.0134 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.40%)d 0.58( 36.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 -0.5329 -0.2864 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.28%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 65. (0.00001) RY*(10) B 8 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0131 0.0300 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.9987 -0.0093 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.70%)p 0.03( 3.02%)d 0.12( 10.28%) 0.0000 0.0145 0.9310 0.0054 0.0000 0.0000 0.0298 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3192 0.0307 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0576 -0.0185 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.75%)p 0.02( 1.83%)d 0.13( 11.42%) 0.0000 -0.0031 0.1352 0.9215 0.0000 0.0000 -0.0077 0.1351 0.0000 0.0000 0.0000 0.0000 0.0000 0.3377 0.0134 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.40%)d 0.58( 36.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7962 0.0000 0.0185 0.6047 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 74. (0.00000) RY*( 9) B 9 s( 26.29%)p 0.57( 14.96%)d 2.23( 58.75%) 75. (0.00001) RY*(10) B 9 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 0.0000 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1930 0.0000 0.0000 0.0050 0.0341 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3799 -0.2094 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 84. (0.00001) RY*( 9) N 10 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 85. (0.00001) RY*(10) N 10 s( 5.36%)p 0.01( 0.04%)d17.64( 94.60%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 0.0034 0.8328 -0.0019 -0.4808 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 0.0000 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1930 0.0043 0.0295 -0.0025 -0.0170 0.0000 0.0000 -0.3290 0.0000 0.0000 0.1900 -0.2094 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 94. (0.00001) RY*( 9) N 11 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 95. (0.00001) RY*(10) N 11 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.48%)d 9.38( 6.79%) 0.0000 -0.0249 0.0792 -0.0185 -0.0034 -0.8328 -0.0019 -0.4808 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 0.0000 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.06%)p 0.00( 0.12%)d 0.23( 18.82%) 0.0000 -0.0044 0.8794 0.1930 -0.0043 -0.0295 -0.0025 -0.0170 0.0000 0.0000 0.3290 0.0000 0.0000 0.1900 -0.2094 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 104. (0.00001) RY*( 9) N 12 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 105. (0.00001) RY*(10) N 12 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 106. (0.00613) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7350* B 8 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0007 -0.6121 -0.0129 0.0016 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 107. (0.01235) BD*( 1) H 2 - N 11 ( 71.92%) 0.8480* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.7607 0.0113 -0.4392 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 108. (0.00613) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7350* B 9 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0007 -0.6121 -0.0129 0.0016 0.0000 0.0000 0.7898 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 109. (0.01235) BD*( 1) H 4 - N 12 ( 71.92%) 0.8480* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) 0.0002 -0.4774 0.0113 -0.0006 0.7607 0.0113 0.4392 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 0.0119 110. (0.00613) BD*( 1) H 5 - B 7 ( 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%) -0.7350* B 7 s( 37.49%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0007 -0.6121 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01235) BD*( 1) H 6 - N 10 ( 71.92%) 0.8480* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 s( 22.80%)p 3.38( 77.17%)d 0.00( 0.03%) -0.0002 0.4774 -0.0113 0.0006 0.0000 0.0000 0.8784 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7260 -0.0213 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0274 0.0206 ( 23.53%) -0.4851* N 10 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3377 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 0.0085 113. (0.17644) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0005 -0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 12 ( 76.47%) 0.8745* B 7 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0225 -0.0359 -0.8254 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0611 -0.0137 0.7812 -0.0081 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7260 -0.0213 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0274 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3377 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -0.0085 116. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0225 0.0359 -0.8254 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0611 0.0137 0.7812 -0.0081 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0071 -0.0085 117. (0.17644) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7036 -0.0572 -0.4322 0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 ( 23.53%) -0.4851* N 11 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6460 -0.0138 0.4435 0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0027 0.0085 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.24%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7036 -0.0572 0.4322 -0.0084 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.56%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6460 -0.0138 -0.4435 -0.0078 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0027 -0.0085 120. (0.17644) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 28.5 90.0 30.9 2.3 90.0 204.5 4.1 8. BD ( 2) B 7 - N 10 90.0 28.5 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 12 90.0 271.5 90.0 269.1 2.3 90.0 95.5 4.1 10. BD ( 1) B 8 - N 10 90.0 151.5 90.0 149.1 2.3 90.0 335.5 4.1 11. BD ( 1) B 8 - N 11 90.0 268.5 90.0 270.9 2.3 90.0 84.5 4.1 12. BD ( 2) B 8 - N 11 90.0 268.5 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 31.5 90.0 29.1 2.3 90.0 215.5 4.1 14. BD ( 1) B 9 - N 12 90.0 148.5 90.0 150.9 2.3 90.0 324.5 4.1 15. BD ( 2) B 9 - N 12 90.0 148.5 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 28.5 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 11 90.0 268.5 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 148.5 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /116. BD*( 1) B 8 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 12 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /114. BD*( 1) B 7 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 12 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 11 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.12 0.034 7. BD ( 1) B 7 - N 10 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.01 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 11 0.64 1.19 0.025 8. BD ( 2) B 7 - N 10 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.18 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /117. BD*( 2) B 8 - N 11 37.56 0.33 0.100 9. BD ( 1) B 7 - N 12 / 67. RY*( 2) B 9 1.29 1.12 0.034 9. BD ( 1) B 7 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 9. BD ( 1) B 7 - N 12 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 12 /118. BD*( 1) B 9 - N 11 0.64 1.19 0.025 9. BD ( 1) B 7 - N 12 /119. BD*( 1) B 9 - N 12 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.12 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.65 1.18 0.039 10. BD ( 1) B 8 - N 10 /112. BD*( 1) B 7 - N 10 5.01 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 12 0.64 1.19 0.025 11. BD ( 1) B 8 - N 11 / 67. RY*( 2) B 9 1.29 1.12 0.034 11. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 11. BD ( 1) B 8 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 11 /118. BD*( 1) B 9 - N 11 5.01 1.19 0.069 11. BD ( 1) B 8 - N 11 /119. BD*( 1) B 9 - N 12 0.64 1.19 0.025 12. BD ( 2) B 8 - N 11 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 11 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 11 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 11 /117. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 2) B 8 - N 11 /120. BD*( 2) B 9 - N 12 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 57. RY*( 2) B 8 1.29 1.12 0.034 13. BD ( 1) B 9 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /115. BD*( 1) B 8 - N 10 0.64 1.19 0.025 13. BD ( 1) B 9 - N 11 /116. BD*( 1) B 8 - N 11 5.01 1.19 0.069 14. BD ( 1) B 9 - N 12 / 47. RY*( 2) B 7 1.29 1.12 0.034 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.65 1.18 0.039 14. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /112. BD*( 1) B 7 - N 10 0.64 1.19 0.025 14. BD ( 1) B 9 - N 12 /114. BD*( 1) B 7 - N 12 5.01 1.19 0.069 15. BD ( 2) B 9 - N 12 / 35. RY*( 2) H 4 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 48. RY*( 3) B 7 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 52. RY*( 7) B 7 1.18 1.08 0.033 15. BD ( 2) B 9 - N 12 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 11 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 57. RY*( 2) B 8 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /115. BD*( 1) B 8 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 / 67. RY*( 2) B 9 1.82 14.56 0.145 20. CR ( 1) N 11 /116. BD*( 1) B 8 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /118. BD*( 1) B 9 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 47. RY*( 2) B 7 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /114. BD*( 1) B 7 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.61 0.75 0.104 117. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.61 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.61 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40396 112(v),118(v),76(v),86(v) 2. BD ( 1) H 2 - N 11 1.98494 -0.61469 115(v),119(v),116(g),118(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40396 114(v),116(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98494 -0.61469 112(v),118(v),114(g),119(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40396 115(v),119(v),76(v),96(v) 6. BD ( 1) H 6 - N 10 1.98494 -0.61469 114(v),116(v),112(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68877 115(g),109(v),111(g),106(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82088 -0.27138 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 12 1.98438 -0.68877 119(g),111(v),109(g),108(v) 67(v),118(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68877 112(g),107(v),111(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 11 1.98438 -0.68877 118(g),111(v),107(g),108(v) 67(v),119(v) 12. BD ( 2) B 8 - N 11 1.82088 -0.27138 120(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68877 116(g),109(v),107(g),106(v) 57(v),115(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68877 114(g),107(v),109(g),110(v) 47(v),112(v) 15. BD ( 2) B 9 - N 12 1.82088 -0.27138 113(v),52(v),48(v),35(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65242 115(v),119(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65242 112(v),118(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65242 114(v),116(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13091 47(v),57(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13091 57(v),67(v),116(g),118(g) 21. CR ( 1) N 12 1.99943 -14.13091 47(v),67(v),114(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.82209 24. RY*( 3) H 1 0.00001 2.54021 25. RY*( 4) H 1 0.00001 2.22595 26. RY*( 1) H 2 0.00102 0.69922 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51079 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.39944 32. RY*( 3) H 3 0.00001 2.96286 33. RY*( 4) H 3 0.00001 2.22595 34. RY*( 1) H 4 0.00102 0.69922 35. RY*( 2) H 4 0.00039 2.26809 36. RY*( 3) H 4 0.00035 2.51079 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82209 40. RY*( 3) H 5 0.00001 2.54021 41. RY*( 4) H 5 0.00001 2.22595 42. RY*( 1) H 6 0.00102 0.69922 43. RY*( 2) H 6 0.00039 2.26809 44. RY*( 3) H 6 0.00035 2.51079 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91844 47. RY*( 2) B 7 0.00272 0.42625 48. RY*( 3) B 7 0.00202 1.57569 49. RY*( 4) B 7 0.00072 0.92335 50. RY*( 5) B 7 0.00042 2.00903 51. RY*( 6) B 7 0.00021 2.78017 52. RY*( 7) B 7 0.00012 0.80899 53. RY*( 8) B 7 0.00000 2.16586 54. RY*( 9) B 7 0.00000 1.14580 55. RY*( 10) B 7 0.00001 1.89154 56. RY*( 1) B 8 0.00332 0.91844 57. RY*( 2) B 8 0.00272 0.42625 58. RY*( 3) B 8 0.00202 1.57569 59. RY*( 4) B 8 0.00072 0.92335 60. RY*( 5) B 8 0.00042 2.00903 61. RY*( 6) B 8 0.00021 2.78017 62. RY*( 7) B 8 0.00012 0.80899 63. RY*( 8) B 8 0.00000 2.16586 64. RY*( 9) B 8 0.00000 1.14580 65. RY*( 10) B 8 0.00001 1.89154 66. RY*( 1) B 9 0.00332 0.91844 67. RY*( 2) B 9 0.00272 0.42625 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92335 70. RY*( 5) B 9 0.00042 2.00903 71. RY*( 6) B 9 0.00021 2.78017 72. RY*( 7) B 9 0.00012 0.80899 73. RY*( 8) B 9 0.00000 1.14580 74. RY*( 9) B 9 0.00000 2.16821 75. RY*( 10) B 9 0.00001 1.88919 76. RY*( 1) N 10 0.00156 1.47226 77. RY*( 2) N 10 0.00095 1.19052 78. RY*( 3) N 10 0.00010 2.12765 79. RY*( 4) N 10 0.00009 1.25354 80. RY*( 5) N 10 0.00004 1.98342 81. RY*( 6) N 10 0.00003 2.50495 82. RY*( 7) N 10 0.00002 3.43828 83. RY*( 8) N 10 0.00000 1.51039 84. RY*( 9) N 10 0.00001 2.49544 85. RY*( 10) N 10 0.00001 2.22020 86. RY*( 1) N 11 0.00156 1.47226 87. RY*( 2) N 11 0.00095 1.19052 88. RY*( 3) N 11 0.00010 2.12765 89. RY*( 4) N 11 0.00009 1.25354 90. RY*( 5) N 11 0.00004 1.98342 91. RY*( 6) N 11 0.00003 2.50495 92. RY*( 7) N 11 0.00002 3.44180 93. RY*( 8) N 11 0.00000 1.51039 94. RY*( 9) N 11 0.00001 2.49067 95. RY*( 10) N 11 0.00001 2.22145 96. RY*( 1) N 12 0.00156 1.47226 97. RY*( 2) N 12 0.00095 1.19052 98. RY*( 3) N 12 0.00010 2.12765 99. RY*( 4) N 12 0.00009 1.25354 100. RY*( 5) N 12 0.00004 1.98342 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.44180 103. RY*( 8) N 12 0.00000 1.51039 104. RY*( 9) N 12 0.00001 2.49067 105. RY*( 10) N 12 0.00001 2.22145 106. BD*( 1) H 1 - B 8 0.00613 0.50965 107. BD*( 1) H 2 - N 11 0.01235 0.49128 108. BD*( 1) H 3 - B 9 0.00613 0.50965 109. BD*( 1) H 4 - N 12 0.01235 0.49128 110. BD*( 1) H 5 - B 7 0.00613 0.50965 111. BD*( 1) H 6 - N 10 0.01235 0.49128 112. BD*( 1) B 7 - N 10 0.01539 0.50535 113. BD*( 2) B 7 - N 10 0.17644 0.06326 117(v),120(v),52(g),48(g) 114. BD*( 1) B 7 - N 12 0.01539 0.50535 115. BD*( 1) B 8 - N 10 0.01539 0.50535 116. BD*( 1) B 8 - N 11 0.01539 0.50535 117. BD*( 2) B 8 - N 11 0.17644 0.06326 120(v),113(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50535 119. BD*( 1) B 9 - N 12 0.01539 0.50535 120. BD*( 2) B 9 - N 12 0.17644 0.06326 117(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27965 ( 98.2849%) Valence non-Lewis 0.67710 ( 1.6121%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.2497 -13.9573 -10.8574 -0.0110 0.0327 0.0562 Low frequencies --- 289.1151 289.1264 404.3008 Diagonal vibrational polarizability: 7.3585887 7.3576224 14.1570189 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 -- 289.1143 289.1256 404.3008 Red. masses -- 2.9299 2.9299 1.9281 Frc consts -- 0.1443 0.1443 0.1857 IR Inten -- 0.0000 0.0000 23.7827 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 0.68 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.09 0.00 0.00 0.16 3 1 0.00 0.00 -0.52 0.00 0.00 -0.46 0.00 0.00 0.53 4 1 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.66 0.00 0.00 -0.22 0.00 0.00 0.53 6 1 0.00 0.00 -0.20 0.00 0.00 -0.18 0.00 0.00 0.16 7 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.10 8 5 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 0.10 10 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 -0.13 11 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 -0.13 12 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 -0.13 4 5 6 E' E' E" Frequencies -- 524.9084 524.9096 709.4199 Red. masses -- 6.4522 6.4522 1.1573 Frc consts -- 1.0474 1.0474 0.3432 IR Inten -- 0.6311 0.6319 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.24 0.00 0.32 0.15 0.00 0.00 0.00 0.09 2 1 0.19 -0.24 0.00 -0.26 -0.01 0.00 0.00 0.00 0.77 3 1 -0.10 0.33 0.00 0.23 0.13 0.00 0.00 0.00 0.04 4 1 0.05 -0.18 0.00 -0.32 -0.16 0.00 0.00 0.00 -0.56 5 1 -0.17 0.28 0.00 0.29 0.06 0.00 0.00 0.00 -0.13 6 1 0.07 -0.33 0.00 -0.17 -0.14 0.00 0.00 0.00 -0.22 7 5 -0.29 0.07 0.00 0.14 -0.20 0.00 0.00 0.00 0.05 8 5 0.11 -0.09 0.00 0.30 0.19 0.00 0.00 0.00 -0.04 9 5 0.05 0.33 0.00 -0.12 0.14 0.00 0.00 0.00 -0.01 10 7 -0.07 -0.34 0.00 0.17 -0.14 0.00 0.00 0.00 0.02 11 7 0.31 -0.05 0.00 -0.12 0.24 0.00 0.00 0.00 -0.07 12 7 -0.13 0.13 0.00 -0.30 -0.20 0.00 0.00 0.00 0.05 7 8 9 E" A2" A1' Frequencies -- 709.4598 731.4618 864.5329 Red. masses -- 1.1573 1.2622 7.4081 Frc consts -- 0.3432 0.3979 3.2623 IR Inten -- 0.0000 59.8862 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.10 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.20 0.00 0.00 0.56 0.36 -0.21 0.00 3 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 4 1 0.00 0.00 -0.57 0.00 0.00 0.56 -0.36 -0.21 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 -0.02 0.01 0.00 6 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 9 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.7989 927.8000 937.0885 Red. masses -- 1.4786 1.4786 1.4539 Frc consts -- 0.7499 0.7499 0.7522 IR Inten -- 0.0000 0.0000 235.9007 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.35 0.00 0.00 0.70 0.00 0.00 0.49 2 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 3 1 0.00 0.00 -0.43 0.00 0.00 -0.65 0.00 0.00 0.49 4 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.28 5 1 0.00 0.00 0.78 0.00 0.00 -0.05 0.00 0.00 0.49 6 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 7 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 8 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 9 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.5101 944.5147 944.9256 Red. masses -- 1.6460 1.6460 5.7223 Frc consts -- 0.8651 0.8651 3.0103 IR Inten -- 0.0044 0.0046 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 0.42 0.00 0.14 -0.45 0.00 -0.37 -0.20 0.00 2 1 0.18 0.25 0.00 -0.02 0.14 0.00 -0.01 0.01 0.00 3 1 0.13 -0.14 0.00 0.69 0.03 0.00 0.00 0.42 0.00 4 1 -0.18 0.18 0.00 0.04 -0.22 0.00 0.01 0.01 0.00 5 1 0.37 0.55 0.00 0.01 0.27 0.00 0.37 -0.21 0.00 6 1 0.06 -0.09 0.00 0.32 0.02 0.00 0.00 -0.01 0.00 7 5 0.09 0.07 0.00 -0.09 0.09 0.00 0.34 -0.20 0.00 8 5 -0.11 0.03 0.00 -0.05 -0.11 0.00 -0.34 -0.20 0.00 9 5 0.02 -0.13 0.00 0.11 0.02 0.00 0.00 0.40 0.00 10 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 0.01 0.00 11 7 0.05 0.02 0.00 -0.06 0.06 0.00 0.01 0.00 0.00 12 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8844 1080.8140 1080.8192 Red. masses -- 1.0306 1.2602 1.2602 Frc consts -- 0.6719 0.8673 0.8673 IR Inten -- 0.0000 0.1988 0.1993 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 0.43 0.00 -0.19 0.25 0.00 0.18 -0.37 0.00 2 1 -0.15 -0.26 0.00 0.09 0.23 0.00 0.30 0.48 0.00 3 1 0.49 0.00 0.00 -0.51 0.01 0.00 -0.06 -0.05 0.00 4 1 -0.15 0.26 0.00 0.16 -0.34 0.00 -0.27 0.42 0.00 5 1 -0.25 -0.43 0.00 -0.14 -0.15 0.00 -0.22 -0.42 0.00 6 1 0.30 0.00 0.00 0.61 0.00 0.00 0.08 -0.04 0.00 7 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 8 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 9 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 10 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 11 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 12 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.4713 1314.3320 1400.2516 Red. masses -- 4.3348 1.4690 1.9484 Frc consts -- 3.9617 1.4951 2.2508 IR Inten -- 0.0000 0.0000 11.0940 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.22 -0.24 0.00 2 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.16 0.11 0.00 3 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.45 -0.02 0.00 4 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.26 -0.33 0.00 5 1 0.14 0.25 0.00 0.12 0.21 0.00 0.15 0.07 0.00 6 1 0.38 0.00 0.00 0.51 0.00 0.00 0.59 -0.02 0.00 7 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 -0.09 0.00 8 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.02 0.15 0.00 9 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.03 0.07 0.00 22 23 24 E' E' E' Frequencies -- 1400.2686 1492.4269 1492.4286 Red. masses -- 1.9484 4.2248 4.2246 Frc consts -- 2.2509 5.5443 5.5440 IR Inten -- 11.0817 493.7402 493.7682 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.33 0.00 0.21 -0.06 0.00 0.01 0.23 0.00 2 1 0.27 0.52 0.00 0.31 0.51 0.00 -0.03 0.12 0.00 3 1 0.11 0.10 0.00 -0.09 0.18 0.00 -0.23 -0.07 0.00 4 1 -0.17 0.42 0.00 -0.25 0.29 0.00 0.19 -0.44 0.00 5 1 0.20 0.40 0.00 -0.15 -0.20 0.00 0.15 -0.13 0.00 6 1 0.14 0.09 0.00 0.22 -0.09 0.00 0.57 0.03 0.00 7 5 -0.12 -0.16 0.00 0.11 0.24 0.00 0.17 -0.05 0.00 8 5 0.12 -0.10 0.00 0.03 0.21 0.00 0.20 -0.12 0.00 9 5 -0.05 0.07 0.00 0.10 0.16 0.00 0.25 -0.06 0.00 10 7 -0.02 0.08 0.00 -0.10 -0.09 0.00 -0.26 0.03 0.00 11 7 -0.06 -0.05 0.00 -0.13 -0.25 0.00 -0.10 0.01 0.00 12 7 0.08 -0.02 0.00 0.03 -0.19 0.00 -0.16 0.16 0.00 25 26 27 E' E' A1' Frequencies -- 2640.8171 2640.8188 2650.7320 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5145 4.5145 4.5577 IR Inten -- 283.4723 283.4047 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.38 0.00 0.25 0.14 0.00 -0.50 -0.29 0.00 2 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 3 1 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 0.54 -0.32 0.00 -0.45 0.26 0.00 0.50 -0.29 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 5 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 8 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 9 5 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A1' E' E' Frequencies -- 3640.6180 3642.4448 3642.4459 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4088 8.4119 8.4119 IR Inten -- 0.0000 39.5155 39.5045 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 -0.29 0.00 0.68 -0.39 0.00 -0.19 0.11 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.50 -0.29 0.00 0.50 0.29 0.00 0.50 0.29 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.58 0.00 0.00 -0.21 0.00 0.00 0.79 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 11 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 12 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50766 342.50766 685.01531 X 0.30001 0.95394 0.00000 Y 0.95394 -0.30001 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26920 5.26920 2.63460 Zero-point vibrational energy 245775.4 (Joules/Mol) 58.74174 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.97 415.99 581.70 755.23 755.23 (Kelvin) 1020.70 1020.75 1052.41 1243.87 1334.89 1334.90 1348.26 1358.94 1358.94 1359.54 1513.43 1555.05 1555.06 1791.95 1891.03 2014.65 2014.67 2147.27 2147.27 3799.54 3799.54 3813.81 5238.03 5240.66 5240.66 Zero-point correction= 0.093611 (Hartree/Particle) Thermal correction to Energy= 0.098824 Thermal correction to Enthalpy= 0.099768 Thermal correction to Gibbs Free Energy= 0.067175 Sum of electronic and zero-point Energies= -242.590971 Sum of electronic and thermal Energies= -242.585758 Sum of electronic and thermal Enthalpies= -242.584814 Sum of electronic and thermal Free Energies= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.013 20.450 68.597 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.235 14.488 7.176 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.126384D-30 -30.898307 -71.145982 Total V=0 0.144422D+13 12.159635 27.998593 Vib (Bot) 0.260386D-42 -42.584382 -98.054163 Vib (Bot) 1 0.661765D+00 -0.179296 -0.412845 Vib (Bot) 2 0.661735D+00 -0.179316 -0.412891 Vib (Bot) 3 0.439459D+00 -0.357082 -0.822212 Vib (Bot) 4 0.306122D+00 -0.514105 -1.183770 Vib (Bot) 5 0.306121D+00 -0.514106 -1.183774 Vib (V=0) 0.297550D+01 0.473560 1.090413 Vib (V=0) 1 0.132942D+01 0.123661 0.284740 Vib (V=0) 2 0.132939D+01 0.123653 0.284722 Vib (V=0) 3 0.116568D+01 0.066578 0.153301 Vib (V=0) 4 0.108627D+01 0.035937 0.082749 Vib (V=0) 5 0.108627D+01 0.035937 0.082748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169128D+05 4.228216 9.735826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055242 0.000031894 0.000000000 2 1 -0.000045556 0.000026302 0.000000000 3 1 0.000000000 -0.000063788 0.000000000 4 1 0.000045556 0.000026302 0.000000000 5 1 -0.000055242 0.000031894 0.000000000 6 1 0.000000000 -0.000052604 0.000000000 7 5 0.000251001 -0.000144916 0.000000000 8 5 -0.000251001 -0.000144916 0.000000000 9 5 0.000000000 0.000289831 0.000000000 10 7 0.000000000 0.000300801 0.000000000 11 7 0.000260501 -0.000150400 0.000000000 12 7 -0.000260501 -0.000150400 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300801 RMS 0.000122923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00859 0.00859 0.01377 0.02648 0.03929 Eigenvalues --- 0.03929 0.04350 0.04713 0.04713 0.05462 Eigenvalues --- 0.05462 0.08138 0.08138 0.13846 0.16555 Eigenvalues --- 0.16555 0.17013 0.17470 0.22360 0.32873 Eigenvalues --- 0.32873 0.60004 0.60004 0.71550 0.74237 Eigenvalues --- 0.99828 0.99829 1.15090 1.15091 1.15330 Angle between quadratic step and forces= 41.66 degrees. ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 6. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.33043 0.00006 0.00000 -0.00022 -0.00022 4.33021 Y1 2.50018 0.00003 0.00000 -0.00013 -0.00013 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95870 -0.00005 0.00000 0.00037 0.00037 3.95908 Y2 -2.28556 0.00003 0.00000 -0.00022 -0.00022 -2.28577 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.00035 -0.00006 0.00000 0.00025 0.00025 -5.00010 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.95870 0.00005 0.00000 -0.00037 -0.00037 -3.95908 Y4 -2.28556 0.00003 0.00000 -0.00022 -0.00022 -2.28577 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -4.33043 -0.00006 0.00000 0.00022 0.00022 -4.33021 Y5 2.50018 0.00003 0.00000 -0.00013 -0.00013 2.50005 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.57111 -0.00005 0.00000 0.00043 0.00043 4.57155 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -2.37480 0.00025 0.00000 0.00050 0.00050 -2.37429 Y7 1.37109 -0.00014 0.00000 -0.00029 -0.00029 1.37080 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 2.37480 -0.00025 0.00000 -0.00050 -0.00050 2.37429 Y8 1.37109 -0.00014 0.00000 -0.00029 -0.00029 1.37080 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.74218 0.00029 0.00000 0.00058 0.00058 -2.74160 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 2.66289 0.00030 0.00000 0.00060 0.00060 2.66349 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.30613 0.00026 0.00000 0.00052 0.00052 2.30665 Y11 -1.33145 -0.00015 0.00000 -0.00030 -0.00030 -1.33175 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -2.30613 -0.00026 0.00000 -0.00052 -0.00052 -2.30665 Y12 -1.33145 -0.00015 0.00000 -0.00030 -0.00030 -1.33175 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.633788D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RB3LYP|6-31G(d,p)|B3H6N3|VP1216|10 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |borazine frequency and mos||0,1|H,2.2915651843,1.3230356808,0.|H,2.09 48541663,-1.209464712,0.|H,0.,-2.6460716473,0.|H,-2.0948541663,-1.2094 64712,0.|H,-2.2915651843,1.3230356808,0.|H,0.,2.4189291384,0.|B,-1.256 6879741,0.7255490449,0.|B,1.2566879741,0.7255490449,0.|B,0.,-1.4510983 755,0.|N,0.,1.409142,0.|N,1.220352852,-0.7045711429,0.|N,-1.220352852, -0.7045711429,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-242.6845815 |RMSD=4.275e-009|RMSF=1.229e-004|ZeroPoint=0.0936109|Thermal=0.0988237 |Dipole=0.,0.,0.|DipoleDeriv=-0.3052961,-0.1007853,0.,-0.1007888,-0.18 88241,0.,0.,0.,-0.1248596,0.1406482,0.0238782,0.,0.0238346,0.1681936,0 .,0.,0.,0.2573265,-0.1306461,-0.0000193,0.,-0.000021,-0.3634652,0.,0., 0.,-0.1248506,0.1406482,-0.0238782,0.,-0.0238346,0.1681936,0.,0.,0.,0. 2573265,-0.3052961,0.1007853,0.,0.1007888,-0.1888241,0.,0.,0.,-0.12485 96,0.1819714,0.0000106,0.,-0.0000113,0.1268796,0.,0.,0.,0.2573427,1.03 17286,0.084828,0.,0.0848296,1.1295526,0.,0.,0.,0.3525856,1.0317286,-0. 084828,0.,-0.0848296,1.1295526,0.,0.,0.,0.3525856,1.1785937,-0.0000281 ,0.,-0.0000273,0.9826935,0.,0.,0.,0.3525595,-1.3278504,0.,0.,0.,-0.648 3155,0.,0.,0.,-0.4850879,-0.8181693,-0.2942314,0.,-0.2942266,-1.157886 3,0.,0.,0.,-0.4850609,-0.8181694,0.2942314,0.,0.2942266,-1.1578863,0., 0.,0.,-0.4850609|Polar=62.4472501,0.,62.445546,0.,0.,27.6401751|PG=D03 H [3C2(H1B1.N1H1)]|NImag=0||0.19466493,0.08733352,0.09382108,0.,0.,0.0 2100695,0.00010959,-0.00037365,0.,0.36839209,-0.00121014,0.00176170,0. ,-0.18074079,0.15969235,0.,0.,-0.00291600,0.,0.,0.01855898,0.00003654, -0.00112770,0.,0.00203525,0.00073762,0.,0.04339900,-0.00020907,-0.0007 3531,0.,-0.00009918,-0.00016327,0.,-0.00000009,0.24508702,0.,0.,-0.000 48464,0.,0.,-0.00291599,0.,0.,0.02100695,0.00007237,-0.00006309,0.,-0. 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0.,0.,0.00805420,0.,0.,0.07150273,0.00027368,-0.00159628,0.,-0.0030923 1,-0.00376144,0.,0.00121581,0.00177989,0.,-0.35580018,-0.17113045,0.,0 .00352767,0.02387094,0.,-0.00467658,-0.00330488,0.,-0.10284048,-0.0112 5817,0.,-0.00931111,0.02119486,0.,-0.23119443,0.10997167,0.,0.02219325 ,-0.03212503,0.,-0.04847917,-0.00867770,0.,0.72818466,-0.00159674,0.00 211682,0.,-0.00422013,-0.00059724,0.,0.02520569,-0.01128185,0.,-0.1711 3077,-0.15819372,0.,0.00044515,-0.01359371,0.,-0.00284620,0.00098691,0 .,0.03586475,-0.28818418,0.,0.02119564,-0.03378682,0.,0.06284575,-0.15 982797,0.,-0.04948045,-0.02492169,0.,0.00867771,0.04575072,0.,0.075037 15,0.64153923,0.,0.,-0.00048816,0.,0.,0.00436876,0.,0.,0.01117033,0.,0 .,-0.01937109,0.,0.,0.01117033,0.,0.,0.00436852,0.,0.,-0.04742815,0.,0 .,-0.00397534,0.,0.,-0.04742853,0.,0.,0.00805420,0.,0.,0.00805420,0.,0 .,0.07150273||-0.00005524,-0.00003189,0.,0.00004556,-0.00002630,0.,0., 0.00006379,0.,-0.00004556,-0.00002630,0.,0.00005524,-0.00003189,0.,0., 0.00005260,0.,-0.00025100,0.00014492,0.,0.00025100,0.00014492,0.,0.,-0 .00028983,0.,0.,-0.00030080,0.,-0.00026050,0.00015040,0.,0.00026050,0. 00015040,0.|||@ Everything starts as somebody's daydream. -- Larry Niven Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 13:33:07 2018.