Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 160016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\em316\MO2ndCompLab\project\em316_borazine_6_21G_freq.c hk 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 mo analysis ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.29156 1.32304 0. H 2.09485 -1.20946 0. H 0. -2.64607 0. H -2.09485 -1.20946 0. H -2.29156 1.32304 0. H 0. 2.41893 0. N 0. 1.40915 0. N -1.22036 -0.70458 0. N 1.22036 -0.70458 0. B -1.25669 0.72555 0. B 1.25669 0.72555 0. B 0. -1.4511 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 2.291563 1.323035 0.000000 2 1 0 2.094851 -1.209463 0.000000 3 1 0 0.000000 -2.646069 0.000000 4 1 0 -2.094851 -1.209463 0.000000 5 1 0 -2.291563 1.323035 0.000000 6 1 0 0.000000 2.418926 0.000000 7 7 0 0.000000 1.409151 0.000000 8 7 0 -1.220361 -0.704576 0.000000 9 7 0 1.220361 -0.704576 0.000000 10 5 0 -1.256687 0.725549 0.000000 11 5 0 1.256687 0.725549 0.000000 12 5 0 0.000000 -1.451097 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540126 0.000000 3 H 4.583126 2.540125 0.000000 4 H 5.064995 4.189702 2.540125 0.000000 5 H 4.583126 5.064995 4.583126 2.540126 0.000000 6 H 2.540126 4.189703 5.064995 4.189703 2.540126 7 N 2.293181 3.353437 4.055220 3.353437 2.293181 8 N 4.055221 3.353437 2.293180 1.009774 2.293181 9 N 2.293181 1.009774 2.293180 3.353437 4.055221 10 B 3.598203 3.870023 3.598204 2.108741 1.194972 11 B 1.194972 2.108741 3.598204 3.870023 3.598203 12 B 3.598204 2.108741 1.194972 2.108741 3.598204 6 7 8 9 10 6 H 0.000000 7 N 1.009775 0.000000 8 N 3.353438 2.440722 0.000000 9 N 3.353438 2.440722 2.440722 0.000000 10 B 2.108741 1.430585 1.430586 2.860249 0.000000 11 B 2.108741 1.430585 2.860249 1.430586 2.513374 12 B 3.870023 2.860248 1.430585 1.430585 2.513374 11 12 11 B 0.000000 12 B 2.513374 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 2.291563 1.323035 0.000000 2 1 0 2.094851 -1.209463 0.000000 3 1 0 0.000000 -2.646069 0.000000 4 1 0 -2.094851 -1.209463 0.000000 5 1 0 -2.291563 1.323035 0.000000 6 1 0 0.000000 2.418926 0.000000 7 7 0 0.000000 1.409151 0.000000 8 7 0 -1.220361 -0.704576 0.000000 9 7 0 1.220361 -0.704576 0.000000 10 5 0 -1.256687 0.725549 0.000000 11 5 0 1.256687 0.725549 0.000000 12 5 0 0.000000 -1.451097 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691753 5.2691753 2.6345877 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 197.7556444129 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) = -242.684581497 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= 4.44D-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 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88854 -0.83511 -0.83511 -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 -- 0.02422 0.02422 0.08957 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12502 0.16901 0.19639 0.19639 0.24245 Alpha virt. eigenvalues -- 0.27176 0.27176 0.28711 0.34578 0.34578 Alpha virt. eigenvalues -- 0.42109 0.45497 0.45497 0.47912 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55302 0.55302 0.63687 0.67025 Alpha virt. eigenvalues -- 0.76391 0.76391 0.79023 0.79023 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87418 0.88022 0.88503 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02089 1.07241 1.07241 1.09348 Alpha virt. eigenvalues -- 1.11047 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 1.49858 1.66289 1.74484 1.74484 Alpha virt. eigenvalues -- 1.80258 1.80258 1.84789 1.84789 1.91400 Alpha virt. eigenvalues -- 1.93281 1.93281 1.98898 2.14884 2.14884 Alpha virt. eigenvalues -- 2.29923 2.32516 2.33073 2.33073 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35641 2.37699 2.37699 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49643 2.49643 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90068 2.90068 Alpha virt. eigenvalues -- 2.90146 3.11289 3.14822 3.14822 3.15237 Alpha virt. eigenvalues -- 3.44246 3.44246 3.56541 3.62928 3.62928 Alpha virt. eigenvalues -- 4.02027 4.16609 4.16609 4.31364 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 -6.74678 -6.74677 1 1 H 1S -0.00001 0.00000 0.00001 -0.00061 0.00030 2 2S 0.00000 0.00000 0.00006 0.00411 0.00018 3 3PX -0.00001 0.00001 0.00002 0.00001 0.00011 4 3PY -0.00001 0.00000 0.00001 0.00001 -0.00003 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00015 -0.00009 0.00014 -0.00022 0.00001 7 2S 0.00027 0.00016 -0.00033 0.00026 0.00023 8 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00034 9 3PY 0.00004 0.00002 -0.00002 0.00012 -0.00036 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 -0.00001 0.00001 -0.00061 -0.00059 12 2S 0.00000 0.00000 0.00006 0.00411 -0.00035 13 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00017 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00015 -0.00009 0.00014 -0.00022 0.00001 17 2S -0.00027 0.00016 -0.00033 0.00026 0.00023 18 3PX -0.00007 0.00004 -0.00003 0.00021 0.00034 19 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00036 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00030 22 2S 0.00000 0.00000 0.00006 0.00411 0.00018 23 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00011 24 3PY 0.00001 0.00000 0.00001 0.00001 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00017 0.00014 -0.00022 -0.00003 27 2S 0.00000 -0.00031 -0.00033 0.00026 -0.00046 28 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00009 0.00004 -0.00024 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00028 32 2S 0.00000 0.02840 0.02017 0.00097 0.00015 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00013 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00856 -0.00118 37 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 -0.00011 0.00010 0.00492 -0.00079 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00023 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00047 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 -0.00005 43 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 -0.00014 47 2S 0.02460 -0.01420 0.02017 0.00097 -0.00007 48 2PX -0.00028 0.00016 -0.00021 0.00033 0.00017 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00856 0.00059 52 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00172 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00219 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00002 56 4YY -0.00607 0.00347 -0.00499 0.00033 -0.00037 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 0.00002 58 4XY 0.00010 -0.00007 0.00005 -0.00018 -0.00021 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00014 62 2S -0.02460 -0.01420 0.02017 0.00097 -0.00007 63 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00017 64 2PY 0.00016 0.00009 -0.00012 0.00019 -0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 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-0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 108 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 109 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 112 3PX 0.00005 -0.00103 0.00000 -0.00555 0.00000 113 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 115 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 116 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 118 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 97 98 99 100 96 3S 0.07625 97 3PX 0.00000 0.02302 98 3PY 0.00000 0.00000 0.02057 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 101 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 102 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 107 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 108 2PX -0.00087 0.00021 -0.00261 0.00000 0.00003 109 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00066 0.00000 111 3S 0.00338 0.00030 -0.00002 0.00000 0.00013 112 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 113 3PY 0.00044 -0.00110 0.00001 0.00000 -0.00042 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 116 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 117 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 118 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ -0.00014 0.00100 103 4XY 0.00000 0.00000 0.00347 104 4XZ 0.00000 0.00000 0.00000 0.00092 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00001 0.00013 0.00000 0.00000 108 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 109 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 111 3S -0.00021 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 113 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.29946 109 2PY 0.00000 0.00000 0.00000 0.32142 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10989 111 3S -0.01752 0.09221 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.02551 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03779 115 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 116 4YY -0.00188 0.00187 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07625 112 3PX 0.00000 0.01934 113 3PY 0.00000 0.00000 0.02425 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 116 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 117 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00281 117 4ZZ 0.00007 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00171 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 H 1S 0.52873 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 N 1S 1.99164 32 2S 0.77183 33 2PX 0.88745 34 2PY 0.80678 35 2PZ 0.86379 36 3S 0.79861 37 3PX 0.33519 38 3PY 0.35009 39 3PZ 0.68624 40 4XX -0.00294 41 4YY -0.00373 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00055 46 8 N 1S 1.99164 47 2S 0.77183 48 2PX 0.82695 49 2PY 0.86728 50 2PZ 0.86379 51 3S 0.79861 52 3PX 0.34636 53 3PY 0.33891 54 3PZ 0.68624 55 4XX -0.00544 56 4YY -0.00504 57 4ZZ -0.01870 58 4XY 0.00684 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77183 63 2PX 0.82695 64 2PY 0.86728 65 2PZ 0.86379 66 3S 0.79861 67 3PX 0.34636 68 3PY 0.33891 69 3PZ 0.68624 70 4XX -0.00544 71 4YY -0.00504 72 4ZZ -0.01870 73 4XY 0.00684 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63450 79 2PY 0.61131 80 2PZ 0.25168 81 3S 0.24551 82 3PX 0.09911 83 3PY 0.05926 84 3PZ 0.16726 85 4XX 0.02598 86 4YY 0.02926 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54679 93 2PX 0.63450 94 2PY 0.61131 95 2PZ 0.25168 96 3S 0.24551 97 3PX 0.09911 98 3PY 0.05926 99 3PZ 0.16726 100 4XX 0.02598 101 4YY 0.02926 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.59972 109 2PY 0.64609 110 2PZ 0.25168 111 3S 0.24551 112 3PX 0.03934 113 3PY 0.11903 114 3PZ 0.16726 115 4XX 0.02925 116 4YY 0.02269 117 4ZZ -0.02133 118 4XY 0.03308 119 4XZ 0.01631 120 4YZ 0.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779470 -0.003447 -0.000098 0.000008 -0.000098 -0.003447 2 H -0.003447 0.455396 -0.003447 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003447 0.779470 -0.003447 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003447 0.455396 -0.003447 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003447 0.779470 -0.003447 6 H -0.003447 -0.000108 0.000008 -0.000108 -0.003447 0.455396 7 N -0.037297 0.002246 -0.000063 0.002246 -0.037297 0.356150 8 N -0.000063 0.002246 -0.037297 0.356150 -0.037297 0.002246 9 N -0.037297 0.356150 -0.037297 0.002246 -0.000063 0.002246 10 B 0.002904 0.000834 0.002904 -0.030050 0.383126 -0.030050 11 B 0.383126 -0.030050 0.002904 0.000834 0.002904 -0.030050 12 B 0.002904 -0.030050 0.383126 -0.030050 0.002904 0.000834 7 8 9 10 11 12 1 H -0.037297 -0.000063 -0.037297 0.002904 0.383126 0.002904 2 H 0.002246 0.002246 0.356150 0.000834 -0.030050 -0.030050 3 H -0.000063 -0.037297 -0.037297 0.002904 0.002904 0.383126 4 H 0.002246 0.356150 0.002246 -0.030050 0.000834 -0.030050 5 H -0.037297 -0.037297 -0.000063 0.383126 0.002904 0.002904 6 H 0.356150 0.002246 0.002246 -0.030050 -0.030050 0.000834 7 N 6.334996 -0.026708 -0.026708 0.460223 0.460223 -0.017043 8 N -0.026708 6.334996 -0.026708 0.460223 -0.017043 0.460223 9 N -0.026708 -0.026708 6.334996 -0.017043 0.460223 0.460223 10 B 0.460223 0.460223 -0.017043 3.477729 -0.009054 -0.009054 11 B 0.460223 -0.017043 0.460223 -0.009054 3.477729 -0.009054 12 B -0.017043 0.460223 0.460223 -0.009054 -0.009054 3.477729 Mulliken charges: 1 1 H -0.086667 2 H 0.250329 3 H -0.086667 4 H 0.250329 5 H -0.086667 6 H 0.250329 7 N -0.470969 8 N -0.470969 9 N -0.470969 10 B 0.307307 11 B 0.307307 12 B 0.307307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220640 8 N -0.220640 9 N -0.220640 10 B 0.220640 11 B 0.220640 12 B 0.220640 APT charges: 1 1 H -0.206328 2 H 0.188728 3 H -0.206322 4 H 0.188728 5 H -0.206328 6 H 0.188737 7 N -0.820424 8 N -0.820379 9 N -0.820379 10 B 0.837958 11 B 0.837958 12 B 0.837951 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631688 8 N -0.631651 9 N -0.631651 10 B 0.631630 11 B 0.631630 12 B 0.631629 Electronic spatial extent (au): = 476.2070 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= 1.1927 YY= 1.1927 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= -303.8640 YYYY= -303.8640 ZZZZ= -36.6040 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2880 XXZZ= -61.7495 YYZZ= -61.7495 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977556444129D+02 E-N=-9.595149434277D+02 KE= 2.403806447938D+02 Symmetry A1 KE= 1.512553365186D+02 Symmetry A2 KE= 2.950888958137D+00 Symmetry B1 KE= 8.093723901316D+01 Symmetry B2 KE= 5.237180303965D+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 -6.746775 10.796639 5 (E')--O -6.746767 10.794920 6 (E')--O -6.746767 10.794920 7 (A1')--O -0.888544 1.825000 8 (E')--O -0.835107 1.979246 9 (E')--O -0.835107 1.979246 10 (A1')--O -0.551282 1.276385 11 (E')--O -0.524574 1.473241 12 (E')--O -0.524574 1.473241 13 (E')--O -0.433912 1.481213 14 (E')--O -0.433912 1.481213 15 (A2')--O -0.431984 1.596661 16 (A1')--O -0.386500 0.902928 17 (A2")--O -0.361310 1.143146 18 (E')--O -0.319999 1.188513 19 (E')--O -0.319999 1.188513 20 (E")--O -0.275889 1.475444 21 (E")--O -0.275889 1.475444 22 (E")--V 0.024225 1.053003 23 (E")--V 0.024225 1.053003 24 (A1')--V 0.089565 1.039688 25 (E')--V 0.118247 1.085531 26 (E')--V 0.118247 1.085531 27 (A2")--V 0.125019 1.392327 28 (A1')--V 0.169008 1.092077 29 (E')--V 0.196393 1.111857 30 (E')--V 0.196393 1.111857 31 (A2')--V 0.242452 0.752744 32 (E')--V 0.271763 1.069738 33 (E')--V 0.271763 1.069738 34 (A1')--V 0.287109 1.026788 35 (E')--V 0.345781 1.607438 36 (E')--V 0.345781 1.607438 37 (A2")--V 0.421085 1.588705 38 (E')--V 0.454970 1.253801 39 (E')--V 0.454970 1.253801 40 (E")--V 0.479122 1.516997 41 (E")--V 0.479122 1.516997 42 (A1')--V 0.500905 1.391084 43 (E')--V 0.553023 2.132760 44 (E')--V 0.553023 2.132760 45 (A1')--V 0.636871 3.008499 46 (A2')--V 0.670249 2.914014 47 (E')--V 0.763907 2.073162 48 (E')--V 0.763907 2.073162 49 (E")--V 0.790235 2.857764 50 (E")--V 0.790235 2.857764 51 (E')--V 0.837998 2.553001 52 (E')--V 0.837998 2.553001 53 (A1')--V 0.874175 1.918623 54 (A2")--V 0.880218 2.876416 55 (A1')--V 0.885029 2.854677 56 (E')--V 0.889051 2.601938 57 (E')--V 0.889051 2.601938 58 (A2')--V 1.020887 2.261163 59 (E')--V 1.072408 2.407608 60 (E')--V 1.072408 2.407608 61 (A1")--V 1.093484 2.039180 62 (A1')--V 1.110468 2.632280 63 (A2")--V 1.129198 2.032831 64 (E")--V 1.209484 2.101074 65 (E")--V 1.209484 2.101074 66 (E')--V 1.247149 2.312844 67 (E')--V 1.247149 2.312844 68 (E")--V 1.308737 2.291581 69 (E")--V 1.308737 2.291581 70 (A1')--V 1.310421 2.177072 71 (E')--V 1.421752 2.745196 72 (E')--V 1.421752 2.745196 73 (A1')--V 1.498584 2.514689 74 (A2')--V 1.662890 3.325951 75 (E')--V 1.744843 3.159864 76 (E')--V 1.744843 3.159864 77 (E')--V 1.802581 3.023873 78 (E')--V 1.802581 3.023873 79 (E")--V 1.847886 2.817780 80 (E")--V 1.847886 2.817780 81 (A2")--V 1.913997 2.886304 82 (E')--V 1.932815 3.310256 83 (E')--V 1.932815 3.310256 84 (A1')--V 1.988975 3.269794 85 (E")--V 2.148844 3.311378 86 (E")--V 2.148844 3.311378 87 (A2')--V 2.299232 3.604387 88 (A2")--V 2.325165 3.124114 89 (E')--V 2.330730 3.548250 90 (E')--V 2.330730 3.548250 91 (E")--V 2.347313 3.141310 92 (E")--V 2.347313 3.141310 93 (A1')--V 2.356406 3.796236 94 (E')--V 2.376994 3.711252 95 (E')--V 2.376994 3.711252 96 (A2')--V 2.441061 3.419413 97 (A1")--V 2.472518 3.627442 98 (E')--V 2.496431 3.784215 99 (E')--V 2.496431 3.784215 100 (E")--V 2.598367 3.553895 101 (E")--V 2.598367 3.553895 102 (E')--V 2.711189 4.140638 103 (E')--V 2.711189 4.140638 104 (A2")--V 2.735243 3.729274 105 (E')--V 2.900682 4.502463 106 (E')--V 2.900682 4.502463 107 (A1')--V 2.901457 4.661023 108 (A2')--V 3.112893 4.563633 109 (E')--V 3.148222 4.609368 110 (E')--V 3.148222 4.609368 111 (A1')--V 3.152369 5.006191 112 (E')--V 3.442462 5.691861 113 (E')--V 3.442462 5.691861 114 (A1')--V 3.565406 6.696648 115 (E')--V 3.629283 7.637707 116 (E')--V 3.629283 7.637707 117 (A1')--V 4.020273 7.867960 118 (E')--V 4.166087 9.795737 119 (E')--V 4.166087 9.795737 120 (A1')--V 4.313641 8.870354 Total kinetic energy from orbitals= 2.403806447938D+02 Exact polarizability: 62.447 0.000 62.445 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 mo analysis 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 0.16523 7 H 2 S Ryd( 2S) 0.00101 0.62911 8 H 2 px Ryd( 2p) 0.00049 2.94727 9 H 2 py Ryd( 2p) 0.00040 2.65629 10 H 2 pz Ryd( 2p) 0.00039 2.26810 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 0.16523 17 H 4 S Ryd( 2S) 0.00101 0.62911 18 H 4 px Ryd( 2p) 0.00049 2.94727 19 H 4 py Ryd( 2p) 0.00040 2.65629 20 H 4 pz Ryd( 2p) 0.00039 2.26810 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 0.16523 27 H 6 S Ryd( 2S) 0.00101 0.62911 28 H 6 px Ryd( 2p) 0.00035 2.51080 29 H 6 py Ryd( 2p) 0.00053 3.09275 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 N 7 S Cor( 1S) 1.99943 -14.13058 32 N 7 S Val( 2S) 1.38325 -0.58955 33 N 7 S Ryd( 3S) 0.00034 1.59030 34 N 7 S Ryd( 4S) 0.00002 3.79002 35 N 7 px Val( 2p) 1.60174 -0.28168 36 N 7 px Ryd( 3p) 0.00094 1.15467 37 N 7 py Val( 2p) 1.48615 -0.22328 38 N 7 py Ryd( 3p) 0.00238 1.28102 39 N 7 pz Val( 2p) 1.62701 -0.22311 40 N 7 pz Ryd( 3p) 0.00005 0.82008 41 N 7 dxy Ryd( 3d) 0.00014 2.54159 42 N 7 dxz Ryd( 3d) 0.00004 1.98346 43 N 7 dyz Ryd( 3d) 0.00007 1.94392 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73180 45 N 7 dz2 Ryd( 3d) 0.00040 2.36146 46 N 8 S Cor( 1S) 1.99943 -14.13058 47 N 8 S Val( 2S) 1.38325 -0.58955 48 N 8 S Ryd( 3S) 0.00034 1.59030 49 N 8 S Ryd( 4S) 0.00002 3.79002 50 N 8 px Val( 2p) 1.51504 -0.23788 51 N 8 px Ryd( 3p) 0.00202 1.24943 52 N 8 py Val( 2p) 1.57284 -0.26708 53 N 8 py Ryd( 3p) 0.00130 1.18625 54 N 8 pz Val( 2p) 1.62701 -0.22311 55 N 8 pz Ryd( 3p) 0.00005 0.82008 56 N 8 dxy Ryd( 3d) 0.00033 2.68425 57 N 8 dxz Ryd( 3d) 0.00006 1.95380 58 N 8 dyz Ryd( 3d) 0.00005 1.97357 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58914 60 N 8 dz2 Ryd( 3d) 0.00040 2.36146 61 N 9 S Cor( 1S) 1.99943 -14.13058 62 N 9 S Val( 2S) 1.38325 -0.58955 63 N 9 S Ryd( 3S) 0.00034 1.59030 64 N 9 S Ryd( 4S) 0.00002 3.79002 65 N 9 px Val( 2p) 1.51504 -0.23788 66 N 9 px Ryd( 3p) 0.00202 1.24943 67 N 9 py Val( 2p) 1.57284 -0.26708 68 N 9 py Ryd( 3p) 0.00130 1.18625 69 N 9 pz Val( 2p) 1.62701 -0.22311 70 N 9 pz Ryd( 3p) 0.00005 0.82008 71 N 9 dxy Ryd( 3d) 0.00033 2.68425 72 N 9 dxz Ryd( 3d) 0.00006 1.95380 73 N 9 dyz Ryd( 3d) 0.00005 1.97357 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58914 75 N 9 dz2 Ryd( 3d) 0.00040 2.36146 76 B 10 S Cor( 1S) 1.99917 -6.65179 77 B 10 S Val( 2S) 0.62941 0.07007 78 B 10 S Ryd( 3S) 0.00092 0.77030 79 B 10 S Ryd( 4S) 0.00018 3.14004 80 B 10 px Val( 2p) 0.68983 0.19768 81 B 10 px Ryd( 3p) 0.00365 0.57862 82 B 10 py Val( 2p) 0.54925 0.19360 83 B 10 py Ryd( 3p) 0.00445 0.49234 84 B 10 pz Val( 2p) 0.37019 0.01429 85 B 10 pz Ryd( 3p) 0.00048 0.44323 86 B 10 dxy Ryd( 3d) 0.00150 2.20031 87 B 10 dxz Ryd( 3d) 0.00072 1.52602 88 B 10 dyz Ryd( 3d) 0.00102 1.56180 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08663 90 B 10 dz2 Ryd( 3d) 0.00050 1.90440 91 B 11 S Cor( 1S) 1.99917 -6.65179 92 B 11 S Val( 2S) 0.62941 0.07007 93 B 11 S Ryd( 3S) 0.00092 0.77030 94 B 11 S Ryd( 4S) 0.00018 3.14004 95 B 11 px Val( 2p) 0.68983 0.19768 96 B 11 px Ryd( 3p) 0.00365 0.57862 97 B 11 py Val( 2p) 0.54925 0.19360 98 B 11 py Ryd( 3p) 0.00445 0.49234 99 B 11 pz Val( 2p) 0.37019 0.01429 100 B 11 pz Ryd( 3p) 0.00048 0.44323 101 B 11 dxy Ryd( 3d) 0.00150 2.20031 102 B 11 dxz Ryd( 3d) 0.00072 1.52602 103 B 11 dyz Ryd( 3d) 0.00102 1.56180 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08663 105 B 11 dz2 Ryd( 3d) 0.00050 1.90440 106 B 12 S Cor( 1S) 1.99917 -6.65179 107 B 12 S Val( 2S) 0.62941 0.07007 108 B 12 S Ryd( 3S) 0.00092 0.77030 109 B 12 S Ryd( 4S) 0.00018 3.14004 110 B 12 px Val( 2p) 0.47896 0.19156 111 B 12 px Ryd( 3p) 0.00485 0.44920 112 B 12 py Val( 2p) 0.76011 0.19972 113 B 12 py Ryd( 3p) 0.00325 0.62176 114 B 12 pz Val( 2p) 0.37019 0.01429 115 B 12 pz Ryd( 3p) 0.00048 0.44323 116 B 12 dxy Ryd( 3d) 0.00191 2.02978 117 B 12 dxz Ryd( 3d) 0.00117 1.57970 118 B 12 dyz Ryd( 3d) 0.00057 1.50813 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25716 120 B 12 dz2 Ryd( 3d) 0.00050 1.90440 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 N 7 -1.10235 1.99943 6.09815 0.00478 8.10235 N 8 -1.10235 1.99943 6.09815 0.00478 8.10235 N 9 -1.10235 1.99943 6.09815 0.00478 8.10235 B 10 0.74694 1.99917 2.23869 0.01520 4.25306 B 11 0.74694 1.99917 2.23869 0.01520 4.25306 B 12 0.74694 1.99917 2.23869 0.01520 4.25306 ======================================================================= * 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) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69812 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 29.28386 ( 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 11 ( 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 11 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 9 ( 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 9 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 12 ( 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 12 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 8 ( 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 8 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 10 ( 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 10 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 7 ( 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 7 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 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 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 ( 23.53%) 0.4851* B 10 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 8. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 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 ( 23.53%) 0.4851* B 11 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 9. (1.82088) BD ( 2) N 7 - B 11 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 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 ( 23.53%) 0.4851* B 10 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 11. (1.82088) BD ( 2) N 8 - B 10 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 12. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 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 ( 23.53%) 0.4851* B 12 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 13. (1.98438) BD ( 1) N 9 - B 11 ( 76.47%) 0.8745* N 9 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 ( 23.53%) 0.4851* B 11 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 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 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 ( 23.53%) 0.4851* B 12 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 15. (1.82088) BD ( 2) N 9 - B 12 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) 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 0.1195 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. (0.00156) RY*( 1) N 7 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 -0.0001 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.06%)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 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.12%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.36%)p 0.01( 0.04%)d17.64( 94.60%) 56. (0.00156) RY*( 1) N 8 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 -0.0001 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.06%)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 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 64. (0.00001) RY*( 9) N 8 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 65. (0.00001) RY*(10) N 8 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 66. (0.00156) RY*( 1) N 9 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 -0.0001 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.06%)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 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 74. (0.00001) RY*( 9) N 9 s( 13.31%)p 0.54( 7.23%)d 5.97( 79.46%) 75. (0.00001) RY*(10) N 9 s( 5.31%)p 0.01( 0.03%)d17.83( 94.66%) 76. (0.00332) RY*( 1) B 10 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 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0069 0.0000 0.0000 0.0119 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8696 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 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 80. (0.00042) RY*( 5) B 10 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 81. (0.00021) RY*( 6) B 10 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 82. (0.00012) RY*( 7) B 10 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 83. (0.00000) RY*( 8) B 10 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 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 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0119 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 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 90. (0.00042) RY*( 5) B 11 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 91. (0.00021) RY*( 6) B 11 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 92. (0.00012) RY*( 7) B 11 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 93. (0.00000) RY*( 8) B 11 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 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 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 0.0000 0.0000 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.9987 0.0093 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 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 100. (0.00042) RY*( 5) B 12 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 101. (0.00021) RY*( 6) B 12 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 102. (0.00012) RY*( 7) B 12 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 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.73%)d 1.72( 63.27%) 104. (0.00000) RY*( 9) B 12 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.75%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.00613) BD*( 1) H 1 - B 11 ( 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 11 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 9 ( 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 9 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 12 ( 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 12 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 8 ( 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 8 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 10 ( 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 10 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 7 ( 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 7 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 0.8783 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 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 ( 76.47%) -0.8745* B 10 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 113. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 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 ( 76.47%) -0.8745* B 11 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 114. (0.17644) BD*( 2) N 7 - B 11 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 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 ( 76.47%) -0.8745* B 10 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 116. (0.17644) BD*( 2) N 8 - B 10 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0037 -0.0027 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0096 0.0606 0.0000 0.0000 117. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 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 ( 76.47%) -0.8745* B 12 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 118. (0.01539) BD*( 1) N 9 - B 11 ( 23.53%) 0.4851* N 9 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 ( 76.47%) -0.8745* B 11 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 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 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 ( 76.47%) -0.8745* B 12 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 120. (0.17644) BD*( 2) N 9 - B 12 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0042 -0.0019 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0477 -0.0386 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 208.5 90.0 204.5 4.1 90.0 30.9 2.3 8. BD ( 1) N 7 - B 11 90.0 331.5 90.0 335.5 4.1 90.0 149.1 2.3 9. BD ( 2) N 7 - B 11 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 10 90.0 91.5 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 8 - B 10 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 328.5 90.0 324.5 4.1 90.0 150.9 2.3 13. BD ( 1) N 9 - B 11 90.0 88.5 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 1) N 9 - B 12 90.0 211.5 90.0 215.5 4.1 90.0 29.1 2.3 15. BD ( 2) N 9 - B 12 90.0 211.5 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) N 7 - B 11 90.0 331.5 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 10 90.0 91.5 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 211.5 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 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) H 1 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 11 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 2. BD ( 1) H 2 - N 9 /113. BD*( 1) N 7 - B 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 2. BD ( 1) H 2 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 3. BD ( 1) H 3 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 4. BD ( 1) H 4 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 4. BD ( 1) H 4 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 8 /117. BD*( 1) N 8 - B 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 8 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 5. BD ( 1) H 5 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 10 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 6. BD ( 1) H 6 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 7 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.12 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /109. BD*( 1) H 4 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.01 1.19 0.069 7. BD ( 1) N 7 - B 10 /118. BD*( 1) N 9 - B 11 0.64 1.19 0.025 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.12 0.034 8. BD ( 1) N 7 - B 11 /107. BD*( 1) H 2 - N 9 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.01 1.19 0.069 8. BD ( 1) N 7 - B 11 /115. BD*( 1) N 8 - B 10 0.64 1.19 0.025 9. BD ( 2) N 7 - B 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.72 0.33 0.014 9. BD ( 2) N 7 - B 11 /116. BD*( 2) N 8 - B 10 37.56 0.33 0.100 10. BD ( 1) N 8 - B 10 / 97. RY*( 2) B 12 1.29 1.12 0.034 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /109. BD*( 1) H 4 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /117. BD*( 1) N 8 - B 12 5.01 1.19 0.069 10. BD ( 1) N 8 - B 10 /119. BD*( 1) N 9 - B 12 0.64 1.19 0.025 11. BD ( 2) N 8 - B 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 11. BD ( 2) N 8 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 11. BD ( 2) N 8 - B 10 /116. BD*( 2) N 8 - B 10 0.72 0.33 0.014 11. BD ( 2) N 8 - B 10 /120. BD*( 2) N 9 - B 12 37.56 0.33 0.100 12. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.12 0.034 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - N 8 1.65 1.18 0.039 12. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - B 10 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /112. BD*( 1) N 7 - B 10 0.64 1.19 0.025 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.01 1.19 0.069 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.12 0.034 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /108. BD*( 1) H 3 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /111. BD*( 1) H 6 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /117. BD*( 1) N 8 - B 12 0.64 1.19 0.025 13. BD ( 1) N 9 - B 11 /119. BD*( 1) N 9 - B 12 5.01 1.19 0.069 14. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.12 0.034 14. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - B 11 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /107. BD*( 1) H 2 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /109. BD*( 1) H 4 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /113. BD*( 1) N 7 - B 11 0.64 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.01 1.19 0.069 15. BD ( 2) N 9 - B 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /114. BD*( 2) N 7 - B 11 37.56 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /109. BD*( 1) H 4 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /111. BD*( 1) H 6 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /107. BD*( 1) H 2 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /109. BD*( 1) H 4 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.61 0.75 0.104 116. BD*( 2) N 8 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 116. BD*( 2) N 8 - B 10 / 82. RY*( 7) B 10 1.61 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 1.61 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 11 1.98670 -0.40396 112(v),119(v),46(v),66(v) 2. BD ( 1) H 2 - N 9 1.98494 -0.61470 113(v),117(v),118(g),119(g) 86(v),96(v) 3. BD ( 1) H 3 - B 12 1.98670 -0.40396 115(v),118(v),56(v),66(v) 4. BD ( 1) H 4 - N 8 1.98494 -0.61470 112(v),119(v),115(g),117(g) 76(v),96(v) 5. BD ( 1) H 5 - B 10 1.98670 -0.40396 113(v),117(v),46(v),56(v) 6. BD ( 1) H 6 - N 7 1.98494 -0.61470 115(v),118(v),112(g),113(g) 76(v),86(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68876 113(g),109(v),111(g),106(v) 87(v),118(v) 8. BD ( 1) N 7 - B 11 1.98438 -0.68876 112(g),107(v),111(g),110(v) 77(v),115(v) 9. BD ( 2) N 7 - B 11 1.82088 -0.27138 116(v),82(v),78(v),43(v) 114(g) 10. BD ( 1) N 8 - B 10 1.98438 -0.68876 117(g),111(v),109(g),108(v) 97(v),119(v) 11. BD ( 2) N 8 - B 10 1.82088 -0.27138 120(v),102(v),98(v),35(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68876 115(g),107(v),109(g),110(v) 77(v),112(v) 13. BD ( 1) N 9 - B 11 1.98438 -0.68876 119(g),111(v),107(g),108(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68876 118(g),109(v),107(g),106(v) 87(v),113(v) 15. BD ( 2) N 9 - B 12 1.82088 -0.27138 114(v),92(v),88(v),27(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13091 77(v),87(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13091 77(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13091 87(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65242 113(v),117(v),109(v),111(v) 20. CR ( 1) B 11 1.99917 -6.65242 112(v),119(v),107(v),111(v) 21. CR ( 1) B 12 1.99917 -6.65242 115(v),118(v),107(v),109(v) 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 0.69921 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51080 29. RY*( 4) H 2 0.00001 3.01240 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 0.69921 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51080 37. RY*( 4) H 4 0.00001 3.01240 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 0.69921 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51080 45. RY*( 4) H 6 0.00001 3.01240 46. RY*( 1) N 7 0.00156 1.47226 47. RY*( 2) N 7 0.00095 1.19052 48. RY*( 3) N 7 0.00010 2.12763 49. RY*( 4) N 7 0.00009 1.25352 50. RY*( 5) N 7 0.00004 1.98342 51. RY*( 6) N 7 0.00003 2.50495 52. RY*( 7) N 7 0.00002 3.43828 53. RY*( 8) N 7 0.00000 1.51041 54. RY*( 9) N 7 0.00001 2.49545 55. RY*( 10) N 7 0.00001 2.22022 56. RY*( 1) N 8 0.00156 1.47226 57. RY*( 2) N 8 0.00095 1.19052 58. RY*( 3) N 8 0.00010 2.12763 59. RY*( 4) N 8 0.00009 1.25352 60. RY*( 5) N 8 0.00004 1.98342 61. RY*( 6) N 8 0.00003 2.50495 62. RY*( 7) N 8 0.00002 3.44181 63. RY*( 8) N 8 0.00000 1.51041 64. RY*( 9) N 8 0.00001 2.49068 65. RY*( 10) N 8 0.00001 2.22147 66. RY*( 1) N 9 0.00156 1.47226 67. RY*( 2) N 9 0.00095 1.19052 68. RY*( 3) N 9 0.00010 2.12763 69. RY*( 4) N 9 0.00009 1.25352 70. RY*( 5) N 9 0.00004 1.98342 71. RY*( 6) N 9 0.00003 2.50495 72. RY*( 7) N 9 0.00002 3.44181 73. RY*( 8) N 9 0.00000 1.51041 74. RY*( 9) N 9 0.00001 2.49068 75. RY*( 10) N 9 0.00001 2.22147 76. RY*( 1) B 10 0.00332 0.91844 77. RY*( 2) B 10 0.00272 0.42625 78. RY*( 3) B 10 0.00202 1.57569 79. RY*( 4) B 10 0.00072 0.92334 80. RY*( 5) B 10 0.00042 2.00903 81. RY*( 6) B 10 0.00021 2.78017 82. RY*( 7) B 10 0.00012 0.80901 83. RY*( 8) B 10 0.00000 2.16588 84. RY*( 9) B 10 0.00000 1.14578 85. RY*( 10) B 10 0.00001 1.89153 86. RY*( 1) B 11 0.00332 0.91844 87. RY*( 2) B 11 0.00272 0.42625 88. RY*( 3) B 11 0.00202 1.57569 89. RY*( 4) B 11 0.00072 0.92334 90. RY*( 5) B 11 0.00042 2.00903 91. RY*( 6) B 11 0.00021 2.78017 92. RY*( 7) B 11 0.00012 0.80901 93. RY*( 8) B 11 0.00000 2.16588 94. RY*( 9) B 11 0.00000 1.14578 95. RY*( 10) B 11 0.00001 1.89153 96. RY*( 1) B 12 0.00332 0.91844 97. RY*( 2) B 12 0.00272 0.42625 98. RY*( 3) B 12 0.00202 1.57569 99. RY*( 4) B 12 0.00072 0.92334 100. RY*( 5) B 12 0.00042 2.00903 101. RY*( 6) B 12 0.00021 2.78017 102. RY*( 7) B 12 0.00012 0.80901 103. RY*( 8) B 12 0.00000 1.14578 104. RY*( 9) B 12 0.00000 2.16822 105. RY*( 10) B 12 0.00001 1.88918 106. BD*( 1) H 1 - B 11 0.00613 0.50965 107. BD*( 1) H 2 - N 9 0.01235 0.49131 108. BD*( 1) H 3 - B 12 0.00613 0.50965 109. BD*( 1) H 4 - N 8 0.01235 0.49131 110. BD*( 1) H 5 - B 10 0.00613 0.50965 111. BD*( 1) H 6 - N 7 0.01235 0.49131 112. BD*( 1) N 7 - B 10 0.01539 0.50535 113. BD*( 1) N 7 - B 11 0.01539 0.50535 114. BD*( 2) N 7 - B 11 0.17644 0.06326 116(v),120(v),92(g),88(g) 115. BD*( 1) N 8 - B 10 0.01539 0.50535 116. BD*( 2) N 8 - B 10 0.17644 0.06326 120(v),114(v),82(g),78(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50535 118. BD*( 1) N 9 - B 11 0.01539 0.50535 119. BD*( 1) N 9 - B 12 0.01539 0.50535 120. BD*( 2) N 9 - B 12 0.17644 0.06326 116(v),114(v),102(g),98(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 --- -14.2714 -13.9795 -10.8868 -0.0110 0.0326 0.0561 Low frequencies --- 289.1178 289.1292 404.2716 Diagonal vibrational polarizability: 7.3588310 7.3578646 14.1611762 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 -- 289.1170 289.1284 404.2716 Red. masses -- 2.9298 2.9298 1.9279 Frc consts -- 0.1443 0.1443 0.1856 IR Inten -- 0.0000 0.0000 23.7973 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 7 0.00 0.00 -0.18 0.00 0.00 -0.16 0.00 0.00 0.13 8 7 0.00 0.00 -0.05 0.00 0.00 0.24 0.00 0.00 0.13 9 7 0.00 0.00 0.23 0.00 0.00 -0.08 0.00 0.00 0.13 10 5 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 -0.10 11 5 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 -0.10 12 5 0.00 0.00 -0.17 0.00 0.00 -0.15 0.00 0.00 -0.10 4 5 6 E' E' E" Frequencies -- 524.9027 524.9038 709.3167 Red. masses -- 6.4521 6.4520 1.1573 Frc consts -- 1.0474 1.0474 0.3431 IR Inten -- 0.6314 0.6322 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 0.09 -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 7 0.07 0.34 0.00 -0.17 0.14 0.00 0.00 0.00 0.02 8 7 0.13 -0.13 0.00 0.30 0.20 0.00 0.00 0.00 0.05 9 7 -0.31 0.05 0.00 0.12 -0.24 0.00 0.00 0.00 -0.07 10 5 0.29 -0.07 0.00 -0.14 0.20 0.00 0.00 0.00 0.05 11 5 -0.11 0.09 0.00 -0.30 -0.19 0.00 0.00 0.00 -0.04 12 5 -0.05 -0.33 0.00 0.12 -0.14 0.00 0.00 0.00 -0.01 7 8 9 E" A2" A1' Frequencies -- 709.3566 731.3940 864.5279 Red. masses -- 1.1573 1.2622 7.4080 Frc consts -- 0.3431 0.3978 3.2622 IR Inten -- 0.0000 59.9189 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 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 0.02 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.01 0.00 0.00 -0.09 -0.01 0.00 0.00 11 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.7926 927.7937 937.0690 Red. masses -- 1.4786 1.4786 1.4540 Frc consts -- 0.7499 0.7499 0.7522 IR Inten -- 0.0000 0.0000 235.8580 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 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 8 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 10 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 11 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 12 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.5012 944.5058 944.9217 Red. masses -- 1.6460 1.6460 5.7223 Frc consts -- 0.8651 0.8651 3.0103 IR Inten -- 0.0044 0.0045 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 7 0.01 -0.09 0.00 0.05 0.02 0.00 0.00 -0.01 0.00 8 7 -0.07 0.00 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 9 7 0.05 0.02 0.00 -0.06 0.06 0.00 -0.01 0.00 0.00 10 5 0.09 0.07 0.00 -0.09 0.09 0.00 -0.34 0.20 0.00 11 5 -0.11 0.03 0.00 -0.05 -0.11 0.00 0.34 0.20 0.00 12 5 0.02 -0.13 0.00 0.11 0.02 0.00 0.00 -0.40 0.00 16 17 18 A2' E' E' Frequencies -- 1051.8682 1080.7900 1080.7952 Red. masses -- 1.0306 1.2601 1.2601 Frc consts -- 0.6718 0.8673 0.8672 IR Inten -- 0.0000 0.1991 0.1996 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 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 8 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 9 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 10 5 0.00 0.01 0.00 -0.05 0.02 0.00 0.01 -0.03 0.00 11 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 19 20 21 A2' A2' E' Frequencies -- 1245.4556 1314.2897 1400.2320 Red. masses -- 4.3345 1.4690 1.9484 Frc consts -- 3.9614 1.4951 2.2507 IR Inten -- 0.0000 0.0000 11.0723 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 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.02 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.03 0.07 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.06 -0.06 0.00 10 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.03 -0.09 0.00 11 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.02 0.15 0.00 12 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 -0.02 0.00 22 23 24 E' E' E' Frequencies -- 1400.2490 1492.4031 1492.4048 Red. masses -- 1.9484 4.2258 4.2256 Frc consts -- 2.2508 5.5453 5.5451 IR Inten -- 11.0600 493.7648 493.7927 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 7 0.02 -0.08 0.00 0.10 0.09 0.00 0.26 -0.03 0.00 8 7 -0.08 0.02 0.00 -0.03 0.19 0.00 0.16 -0.16 0.00 9 7 0.06 0.05 0.00 0.13 0.25 0.00 0.10 -0.01 0.00 10 5 0.12 0.16 0.00 -0.11 -0.24 0.00 -0.17 0.05 0.00 11 5 -0.12 0.10 0.00 -0.03 -0.21 0.00 -0.20 0.12 0.00 12 5 0.05 -0.07 0.00 -0.10 -0.16 0.00 -0.25 0.06 0.00 25 26 27 E' E' A1' Frequencies -- 2640.8256 2640.8273 2650.7407 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5145 4.5145 4.5577 IR Inten -- 283.4742 283.4066 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 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.05 0.03 0.00 0.04 -0.02 0.00 -0.05 0.03 0.00 11 5 -0.06 -0.04 0.00 -0.02 -0.01 0.00 0.05 0.03 0.00 12 5 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 28 29 30 A1' E' E' Frequencies -- 3640.7676 3642.5942 3642.5952 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4095 8.4126 8.4126 IR Inten -- 0.0000 39.5222 39.5112 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 7 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 9 7 -0.04 0.02 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50923 342.50923 685.01847 X -0.14235 0.98982 0.00000 Y 0.98982 0.14235 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): 5.26918 5.26918 2.63459 Zero-point vibrational energy 245774.8 (Joules/Mol) 58.74159 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.97 415.99 581.66 755.22 755.22 (Kelvin) 1020.55 1020.60 1052.31 1243.86 1334.88 1334.89 1348.23 1358.92 1358.93 1359.53 1513.40 1555.01 1555.02 1791.93 1890.97 2014.62 2014.64 2147.23 2147.24 3799.55 3799.56 3813.82 5238.25 5240.87 5240.88 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= -242.617407 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.013 20.451 68.598 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.235 14.489 7.177 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 0.126425D-30 -30.898166 -71.145657 Total V=0 0.144433D+13 12.159667 27.998669 Vib (Bot) 0.260469D-42 -42.584243 -98.053844 Vib (Bot) 1 0.661757D+00 -0.179301 -0.412856 Vib (Bot) 2 0.661727D+00 -0.179321 -0.412902 Vib (Bot) 3 0.439500D+00 -0.357041 -0.822117 Vib (Bot) 4 0.306127D+00 -0.514098 -1.183754 Vib (Bot) 5 0.306126D+00 -0.514099 -1.183757 Vib (V=0) 0.297571D+01 0.473590 1.090482 Vib (V=0) 1 0.132941D+01 0.123659 0.284736 Vib (V=0) 2 0.132939D+01 0.123651 0.284718 Vib (V=0) 3 0.116570D+01 0.066588 0.153324 Vib (V=0) 4 0.108627D+01 0.035938 0.082751 Vib (V=0) 5 0.108627D+01 0.035938 0.082750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169129D+05 4.228219 9.735833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055935 0.000032294 0.000000000 2 1 -0.000036258 0.000020934 0.000000000 3 1 0.000000000 -0.000064588 0.000000000 4 1 0.000036258 0.000020934 0.000000000 5 1 -0.000055935 0.000032294 0.000000000 6 1 0.000000000 -0.000041867 0.000000000 7 7 0.000000000 0.000283410 0.000000000 8 7 -0.000245440 -0.000141705 0.000000000 9 7 0.000245440 -0.000141705 0.000000000 10 5 0.000251460 -0.000145180 0.000000000 11 5 -0.000251460 -0.000145180 0.000000000 12 5 0.000000000 0.000290361 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290361 RMS 0.000119218 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 0.04712 0.04712 0.05461 Eigenvalues --- 0.05461 0.08138 0.08138 0.13846 0.16555 Eigenvalues --- 0.16555 0.17013 0.17470 0.22360 0.32873 Eigenvalues --- 0.32873 0.60004 0.60005 0.71550 0.74234 Eigenvalues --- 0.99827 0.99828 1.15095 1.15095 1.15338 Angle between quadratic step and forces= 41.38 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 9.93D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 4.33043 0.00006 0.00000 -0.00021 -0.00021 4.33021 Y1 2.50017 0.00003 0.00000 -0.00012 -0.00012 2.50005 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.95869 -0.00004 0.00000 0.00038 0.00038 3.95908 Y2 -2.28555 0.00002 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 -3.95869 0.00004 0.00000 -0.00038 -0.00038 -3.95908 Y4 -2.28555 0.00002 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 0.00021 0.00021 -4.33021 Y5 2.50017 0.00003 0.00000 -0.00012 -0.00012 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 -0.00004 0.00000 0.00044 0.00044 4.57155 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 2.66291 0.00028 0.00000 0.00058 0.00058 2.66349 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -2.30615 -0.00025 0.00000 -0.00050 -0.00050 -2.30665 Y8 -1.33145 -0.00014 0.00000 -0.00029 -0.00029 -1.33175 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 2.30615 0.00025 0.00000 0.00050 0.00050 2.30665 Y9 -1.33145 -0.00014 0.00000 -0.00029 -0.00029 -1.33175 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.37479 0.00025 0.00000 0.00050 0.00050 -2.37429 Y10 1.37109 -0.00015 0.00000 -0.00029 -0.00029 1.37080 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.37479 -0.00025 0.00000 -0.00050 -0.00050 2.37429 Y11 1.37109 -0.00015 0.00000 -0.00029 -0.00029 1.37080 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 -2.74218 0.00029 0.00000 0.00058 0.00058 -2.74160 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-4.469792D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|B3H6N3|EM316|17- May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity|| borazine frequency and mo analysis||0,1|H,2.2915632204,1.3230346183,0. |H,2.0948510812,-1.2094628594,0.|H,0.,-2.6460693081,0.|H,-2.0948510812 ,-1.2094628594,0.|H,-2.2915632204,1.3230346183,0.|H,0.,2.4189256474,0. |N,0.,1.409151,0.|N,-1.2203605844,-0.7045755357,0.|N,1.2203605844,-0.7 045755357,0.|B,-1.2566871932,0.7255486654,0.|B,1.2566871932,0.72554866 54,0.|B,0.,-1.4510974023,0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=- 242.6845815|RMSD=4.274e-009|RMSF=1.192e-004|ZeroPoint=0.0936107|Therma l=0.0988236|Dipole=0.,0.,0.|DipoleDeriv=-0.3052982,-0.1007862,0.,-0.10 07896,-0.1888252,0.,0.,0.,-0.1248602,0.1406578,0.0238737,0.,0.0238301, 0.168198,0.,0.,0.,0.2573285,-0.1306468,-0.0000193,0.,-0.000021,-0.3634 678,0.,0.,0.,-0.1248511,0.1406578,-0.0238737,0.,-0.0238301,0.168198,0. 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03229,0.,0.,0.00004187,0.,0.,-0.00028341,0.,0.00024544,0.00014171,0.,- 0.00024544,0.00014171,0.,-0.00025146,0.00014518,0.,0.00025146,0.000145 18,0.,0.,-0.00029036,0.|||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:38:42 2018.