Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5996. 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 24-May-2018 ****************************************** %chk=H:\3rdyearlab\Benzene\rf116_borazine_frequency.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 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13006 -1.56958 0.00002 H 0.26901 -2.40422 0.00002 H 2.42434 -1.05991 0.0001 H 1.94762 1.43509 0.00002 H -0.29427 2.62948 -0.00005 H -2.21664 0.96914 0.00002 B -0.16135 1.44196 -0.00002 B 1.32946 -0.58125 0.00002 B -1.1681 -0.86071 0. N 1.1347 0.83612 -0.00001 N -1.29146 0.56461 0.00003 N 0.15675 -1.40073 -0.00004 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 -2.130064 -1.569584 0.000021 2 1 0 0.269005 -2.404221 0.000022 3 1 0 2.424339 -1.059905 0.000102 4 1 0 1.947617 1.435091 0.000021 5 1 0 -0.294268 2.629481 -0.000047 6 1 0 -2.216635 0.969139 0.000019 7 5 0 -0.161351 1.441960 -0.000015 8 5 0 1.329458 -0.581254 0.000024 9 5 0 -1.168104 -0.860713 0.000004 10 7 0 1.134702 0.836121 -0.000012 11 7 0 -1.291456 0.564613 0.000026 12 7 0 0.156752 -1.400729 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582837 2.540200 0.000000 6 H 2.540199 4.190222 5.065142 4.190239 2.540124 7 B 3.597948 3.870183 3.597933 2.108979 1.194936 8 B 3.597928 2.108974 1.194936 2.108973 3.597959 9 B 1.194933 2.108957 3.597961 3.870198 3.597922 10 N 4.055381 3.353990 2.293050 1.009750 2.293054 11 N 2.293046 3.353955 4.055390 3.354001 2.293047 12 N 2.293042 1.009751 2.293057 3.353964 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870206 2.513147 0.000000 9 B 2.108975 2.513136 2.513148 0.000000 10 N 3.353976 1.430662 1.430693 2.860448 0.000000 11 N 1.009751 1.430690 2.860455 1.430654 2.441303 12 N 3.353989 2.860432 1.430657 1.430685 2.441287 11 12 11 N 0.000000 12 N 2.441286 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.137990 -1.558771 0.000021 2 1 0 0.256819 -2.405553 0.000022 3 1 0 2.418937 -1.072176 0.000102 4 1 0 1.954864 1.425204 0.000021 5 1 0 -0.280941 2.630938 -0.000047 6 1 0 -2.211696 0.980358 0.000019 7 5 0 -0.154042 1.442759 -0.000015 8 5 0 1.326496 -0.587983 0.000024 9 5 0 -1.172450 -0.854783 0.000004 10 7 0 1.138924 0.830361 -0.000012 11 7 0 -1.288578 0.571150 0.000026 12 7 0 0.149653 -1.401505 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684361 5.2683762 2.6342031 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427265068 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+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= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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. Keep R1 ints in memory in canonical form, NReq=27364940. 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) = -242.684588417 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 canonical form, NReq=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 2.77D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.10D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.87D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.46D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.69D-14 3.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 210 with 39 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31995 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76396 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87428 0.88027 0.88492 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11080 1.12903 1.20958 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31031 1.42170 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80266 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93277 1.98900 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49615 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90128 3.11325 3.14819 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56570 3.62910 3.62912 Alpha virt. eigenvalues -- 4.02025 4.16617 4.16617 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31545 -6.74680 -6.74679 1 1 H 1S 0.00001 0.00000 0.00001 -0.00044 -0.00033 2 2S 0.00002 0.00004 0.00004 0.00393 0.00124 3 3PX -0.00002 0.00000 -0.00001 -0.00003 -0.00002 4 3PY 0.00000 0.00000 -0.00002 -0.00005 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00008 0.00003 -0.00021 -0.00009 7 2S -0.00040 -0.00019 -0.00010 0.00030 -0.00023 8 3PX 0.00001 0.00000 0.00000 0.00015 -0.00036 9 3PY -0.00010 -0.00002 0.00001 0.00028 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00078 0.00035 12 2S 0.00002 0.00004 0.00003 0.00373 0.00164 13 3PX 0.00001 0.00002 0.00000 -0.00004 0.00015 14 3PY 0.00000 -0.00001 0.00000 0.00002 -0.00004 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00006 0.00021 0.00003 -0.00021 -0.00008 17 2S 0.00008 -0.00043 -0.00010 0.00034 -0.00003 18 3PX -0.00004 0.00007 -0.00001 -0.00014 -0.00032 19 3PY -0.00002 0.00005 -0.00001 -0.00029 0.00040 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00049 -0.00060 22 2S 0.00002 0.00004 0.00004 0.00389 0.00108 23 3PX 0.00000 -0.00001 0.00000 0.00003 -0.00005 24 3PY -0.00001 0.00001 0.00002 0.00004 -0.00011 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00022 -0.00022 -0.00005 27 2S -0.00002 -0.00003 -0.00045 0.00008 0.00050 28 3PX 0.00002 0.00003 -0.00009 0.00015 0.00033 29 3PY 0.00000 -0.00002 0.00004 -0.00003 0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00001 0.43301 0.73359 32 2S -0.00004 0.00015 0.00019 0.02478 0.04181 33 2PX -0.00010 0.00038 -0.00028 0.00011 0.00022 34 2PY 0.00005 -0.00017 -0.00029 -0.00132 -0.00142 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00025 -0.00040 -0.00054 -0.00306 -0.00808 37 3PX 0.00008 -0.00028 0.00022 0.00030 0.00060 38 3PY -0.00011 0.00004 0.00014 -0.00568 0.00025 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00008 0.00021 0.00021 -0.00366 -0.00633 41 4YY -0.00001 0.00002 0.00009 -0.00321 -0.00665 42 4ZZ 0.00002 -0.00004 -0.00006 -0.00443 -0.00757 43 4XY 0.00004 -0.00015 0.00017 -0.00020 0.00034 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 0.00001 0.00000 0.81668 -0.55472 47 2S 0.00011 0.00021 0.00005 0.04662 -0.03154 48 2PX -0.00031 -0.00018 -0.00006 -0.00180 0.00065 49 2PY -0.00034 0.00032 0.00003 0.00079 -0.00032 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00032 -0.00064 0.00000 -0.00767 0.00741 52 3PX 0.00020 0.00007 -0.00006 -0.00394 -0.00422 53 3PY 0.00027 -0.00021 0.00002 0.00169 0.00161 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00018 0.00004 0.00001 -0.00689 0.00544 56 4YY -0.00001 0.00031 0.00003 -0.00694 0.00498 57 4ZZ -0.00003 -0.00007 0.00000 -0.00840 0.00575 58 4XY 0.00018 0.00002 0.00001 -0.00006 -0.00046 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 0.00001 0.00001 0.36243 0.37378 62 2S 0.00015 0.00006 0.00019 0.02076 0.02132 63 2PX 0.00037 0.00015 0.00002 0.00096 0.00073 64 2PY -0.00015 -0.00007 0.00041 0.00074 0.00041 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00048 -0.00003 -0.00053 -0.00221 -0.00376 67 3PX -0.00025 -0.00002 0.00005 0.00465 0.00142 68 3PY 0.00013 0.00012 -0.00026 0.00371 -0.00003 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00023 0.00008 0.00000 -0.00260 -0.00356 71 4YY 0.00001 -0.00002 0.00030 -0.00298 -0.00288 72 4ZZ -0.00005 -0.00001 -0.00006 -0.00370 -0.00385 73 4XY -0.00013 -0.00004 -0.00005 0.00029 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.31254 0.93840 0.08343 -0.00013 0.00004 77 2S -0.01092 0.03295 0.00298 0.00088 0.00035 78 2PX -0.00012 0.00034 0.00002 -0.00026 -0.00022 79 2PY -0.00009 0.00025 0.00001 -0.00028 0.00014 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00147 0.00416 0.00029 -0.00777 -0.00303 82 3PX 0.00007 -0.00001 0.00010 0.00335 0.00285 83 3PY 0.00008 0.00000 0.00005 0.00352 -0.00153 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00265 -0.00802 -0.00077 0.00001 0.00041 86 4YY 0.00265 -0.00811 -0.00073 0.00028 -0.00009 87 4ZZ 0.00269 -0.00799 -0.00069 0.00063 0.00020 88 4XY -0.00007 0.00013 0.00000 -0.00018 -0.00013 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.04082 -0.10130 0.98656 0.00003 -0.00028 92 2S -0.00140 -0.00349 0.03463 0.00096 0.00018 93 2PX 0.00002 0.00006 -0.00041 0.00029 0.00024 94 2PY -0.00001 -0.00003 0.00018 -0.00011 -0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00023 -0.00055 0.00438 -0.00844 -0.00167 97 3PX -0.00005 -0.00013 0.00001 -0.00404 -0.00243 98 3PY 0.00005 0.00004 -0.00001 0.00161 0.00019 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00033 0.00079 -0.00839 0.00027 -0.00030 101 4YY 0.00032 0.00086 -0.00856 0.00042 -0.00019 102 4ZZ 0.00036 0.00089 -0.00840 0.00060 0.00026 103 4XY 0.00003 0.00002 -0.00011 0.00012 0.00020 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 0.94121 0.30722 0.07050 -0.00010 0.00017 107 2S 0.03301 0.01083 0.00253 0.00089 0.00041 108 2PX 0.00005 0.00001 0.00000 0.00005 -0.00018 109 2PY -0.00043 -0.00013 -0.00002 0.00038 0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00422 0.00130 0.00023 -0.00788 -0.00355 112 3PX 0.00000 -0.00001 0.00003 -0.00052 0.00220 113 3PY 0.00007 -0.00008 -0.00011 -0.00480 -0.00082 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00820 -0.00269 -0.00064 0.00034 0.00034 116 4YY -0.00794 -0.00265 -0.00065 0.00002 0.00030 117 4ZZ -0.00803 -0.00260 -0.00057 0.00063 0.00018 118 4XY -0.00003 -0.00003 0.00002 0.00015 -0.00023 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00065 0.01313 0.00928 0.01004 -0.01442 2 2S 0.00021 -0.00101 -0.00136 -0.00149 -0.00449 3 3PX 0.00014 0.00146 0.00190 0.00058 -0.00177 4 3PY 0.00007 0.00106 -0.00016 0.00185 -0.00129 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 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0.00027 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55189 3 3PX 0.00350 4 3PY 0.00206 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00609 9 3PY 0.01419 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00436 14 3PY 0.00120 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01141 19 3PY 0.00887 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00048 24 3PY 0.00508 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20149 28 3PX 0.01292 29 3PY 0.00736 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54677 33 2PX 0.60024 34 2PY 0.64552 35 2PZ 0.25163 36 3S 0.24549 37 3PX 0.04022 38 3PY 0.11813 39 3PZ 0.16729 40 4XX 0.02930 41 4YY 0.02284 42 4ZZ -0.02133 43 4XY 0.03287 44 4XZ 0.01619 45 4YZ 0.00562 46 8 B 1S 1.99177 47 2S 0.54677 48 2PX 0.63844 49 2PY 0.60732 50 2PZ 0.25163 51 3S 0.24549 52 3PX 0.10598 53 3PY 0.05242 54 3PZ 0.16728 55 4XX 0.02496 56 4YY 0.02939 57 4ZZ -0.02133 58 4XY 0.03066 59 4XZ 0.00727 60 4YZ 0.01454 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.62996 64 2PY 0.61581 65 2PZ 0.25164 66 3S 0.24543 67 3PX 0.09132 68 3PY 0.06693 69 3PZ 0.16725 70 4XX 0.02695 71 4YY 0.02897 72 4ZZ -0.02133 73 4XY 0.02909 74 4XZ 0.00925 75 4YZ 0.01256 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.83475 79 2PY 0.85943 80 2PZ 0.86380 81 3S 0.79866 82 3PX 0.34496 83 3PY 0.34045 84 3PZ 0.68628 85 4XX -0.00575 86 4YY -0.00552 87 4ZZ -0.01870 88 4XY 0.00763 89 4XZ 0.00076 90 4YZ 0.00093 91 11 N 1S 1.99164 92 2S 0.77181 93 2PX 0.82000 94 2PY 0.87419 95 2PZ 0.86381 96 3S 0.79872 97 3PX 0.34768 98 3PY 0.33775 99 3PZ 0.68627 100 4XX -0.00499 101 4YY -0.00447 102 4ZZ -0.01870 103 4XY 0.00581 104 4XZ 0.00065 105 4YZ 0.00104 106 12 N 1S 1.99164 107 2S 0.77181 108 2PX 0.88653 109 2PY 0.80766 110 2PZ 0.86380 111 3S 0.79867 112 3PX 0.33548 113 3PY 0.34995 114 3PZ 0.68628 115 4XX -0.00307 116 4YY -0.00383 117 4ZZ -0.01870 118 4XY 0.00325 119 4XZ 0.00113 120 4YZ 0.00056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779594 -0.003444 -0.000098 0.000008 -0.000098 -0.003442 2 H -0.003444 0.455283 -0.003445 -0.000108 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779563 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003445 0.455286 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779573 -0.003444 6 H -0.003442 -0.000108 0.000008 -0.000108 -0.003444 0.455300 7 B 0.002907 0.000834 0.002906 -0.030039 0.383126 -0.030044 8 B 0.002909 -0.030042 0.383126 -0.030040 0.002907 0.000833 9 B 0.383114 -0.030034 0.002907 0.000833 0.002907 -0.030032 10 N -0.000062 0.002242 -0.037320 0.356184 -0.037322 0.002241 11 N -0.037336 0.002242 -0.000062 0.002242 -0.037328 0.356176 12 N -0.037332 0.356181 -0.037318 0.002242 -0.000062 0.002241 7 8 9 10 11 12 1 H 0.002907 0.002909 0.383114 -0.000062 -0.037336 -0.037332 2 H 0.000834 -0.030042 -0.030034 0.002242 0.002242 0.356181 3 H 0.002906 0.383126 0.002907 -0.037320 -0.000062 -0.037318 4 H -0.030039 -0.030040 0.000833 0.356184 0.002242 0.002242 5 H 0.383126 0.002907 0.002907 -0.037322 -0.037328 -0.000062 6 H -0.030044 0.000833 -0.030032 0.002241 0.356176 0.002241 7 B 3.477645 -0.009051 -0.009069 0.460202 0.460170 -0.017050 8 B -0.009051 3.477674 -0.009054 0.460169 -0.017057 0.460205 9 B -0.009069 -0.009054 3.477534 -0.017041 0.460140 0.460183 10 N 0.460202 0.460169 -0.017041 6.335082 -0.026616 -0.026628 11 N 0.460170 -0.017057 0.460140 -0.026616 6.335223 -0.026595 12 N -0.017050 0.460205 0.460183 -0.026628 -0.026595 6.335091 Mulliken charges: 1 1 H -0.086718 2 H 0.250393 3 H -0.086724 4 H 0.250389 5 H -0.086723 6 H 0.250379 7 B 0.307463 8 B 0.307420 9 B 0.307611 10 N -0.471131 11 N -0.471200 12 N -0.471158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220739 8 B 0.220695 9 B 0.220893 10 N -0.220741 11 N -0.220821 12 N -0.220765 APT charges: 1 1 H -0.206422 2 H 0.188912 3 H -0.206373 4 H 0.188872 5 H -0.206380 6 H 0.188838 7 B 0.837977 8 B 0.838081 9 B 0.837887 10 N -0.820436 11 N -0.820429 12 N -0.820528 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631597 8 B 0.631708 9 B 0.631465 10 N -0.631564 11 N -0.631592 12 N -0.631615 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2434 ZZ= -36.8215 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1926 ZZ= -2.3854 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5144 YYY= -13.6658 ZZZ= 0.0000 XYY= 4.5145 XXY= 13.6650 XXZ= -0.0002 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8725 YYYY= -303.8711 ZZZZ= -36.6050 XXXY= 0.0010 XXXZ= -0.0006 YYYX= 0.0014 YYYZ= -0.0002 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2908 XXZZ= -61.7556 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0003 N-N= 1.977427265068D+02 E-N=-9.594877789286D+02 KE= 2.403795708135D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954824 2 O -14.315467 21.954802 3 O -14.315455 21.954802 4 O -6.746800 10.796441 5 O -6.746792 10.795104 6 O -6.746789 10.794957 7 O -0.888513 1.824994 8 O -0.835119 1.979204 9 O -0.835115 1.979202 10 O -0.551316 1.276449 11 O -0.524546 1.473061 12 O -0.524542 1.473055 13 O -0.433996 1.481276 14 O -0.433994 1.481267 15 O -0.431973 1.596568 16 O -0.386487 0.902873 17 O -0.361289 1.143153 18 O -0.319949 1.188441 19 O -0.319944 1.188447 20 O -0.275908 1.475420 21 O -0.275902 1.475446 22 V 0.024218 1.052947 23 V 0.024221 1.052965 24 V 0.089520 1.039863 25 V 0.118238 1.085622 26 V 0.118244 1.085618 27 V 0.124959 1.392417 28 V 0.169028 1.092015 29 V 0.196426 1.111780 30 V 0.196434 1.111788 31 V 0.242525 0.752742 32 V 0.271822 1.069780 33 V 0.271826 1.069790 34 V 0.287052 1.027209 35 V 0.345598 1.607701 36 V 0.345639 1.608003 37 V 0.421066 1.588717 38 V 0.454975 1.253643 39 V 0.454977 1.253644 40 V 0.479107 1.517040 41 V 0.479136 1.517001 42 V 0.500844 1.391422 43 V 0.553022 2.133051 44 V 0.553038 2.133009 45 V 0.636759 3.007620 46 V 0.670100 2.913792 47 V 0.763869 2.073323 48 V 0.763964 2.073191 49 V 0.790178 2.857777 50 V 0.790185 2.857755 51 V 0.838014 2.552459 52 V 0.838017 2.552471 53 V 0.874280 1.927840 54 V 0.880273 2.876445 55 V 0.884923 2.845592 56 V 0.889107 2.602024 57 V 0.889110 2.602063 58 V 1.020899 2.261560 59 V 1.072191 2.407061 60 V 1.072199 2.407026 61 V 1.093473 2.039153 62 V 1.110802 2.632565 63 V 1.129033 2.032557 64 V 1.209575 2.101113 65 V 1.209579 2.101115 66 V 1.247112 2.313088 67 V 1.247129 2.313126 68 V 1.308548 2.291376 69 V 1.308551 2.291378 70 V 1.310309 2.176783 71 V 1.421698 2.745390 72 V 1.421721 2.745346 73 V 1.498520 2.514549 74 V 1.662683 3.325410 75 V 1.744711 3.159470 76 V 1.744718 3.159572 77 V 1.802626 3.023677 78 V 1.802665 3.023542 79 V 1.847949 2.817956 80 V 1.847951 2.817963 81 V 1.913975 2.886401 82 V 1.932762 3.310360 83 V 1.932774 3.310368 84 V 1.989003 3.270318 85 V 2.148711 3.311190 86 V 2.148714 3.311195 87 V 2.299214 3.603815 88 V 2.325158 3.124082 89 V 2.330689 3.547962 90 V 2.330692 3.547959 91 V 2.347314 3.141236 92 V 2.347316 3.141237 93 V 2.356553 3.796372 94 V 2.376922 3.711597 95 V 2.376928 3.711595 96 V 2.441120 3.419805 97 V 2.472437 3.627342 98 V 2.496154 3.784020 99 V 2.496168 3.783986 100 V 2.598344 3.553881 101 V 2.598347 3.553884 102 V 2.711186 4.140345 103 V 2.711190 4.140366 104 V 2.735245 3.729288 105 V 2.900514 4.501316 106 V 2.900519 4.501329 107 V 2.901285 4.661244 108 V 3.113254 4.563981 109 V 3.148194 4.609136 110 V 3.148199 4.609152 111 V 3.152357 5.005682 112 V 3.442158 5.692313 113 V 3.442164 5.692268 114 V 3.565704 6.697042 115 V 3.629105 7.638176 116 V 3.629118 7.638139 117 V 4.020254 7.867550 118 V 4.166167 9.795209 119 V 4.166174 9.795203 120 V 4.312971 8.870522 Total kinetic energy from orbitals= 2.403795708135D+02 Exact polarizability: 62.448 0.001 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.001 84.827 0.000 0.000 40.289 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine Optimisation Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73749 3 H 1 px Ryd( 2p) 0.00028 2.76758 4 H 1 py Ryd( 2p) 0.00015 2.59516 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00035 2.51719 9 H 2 py Ryd( 2p) 0.00053 3.08619 10 H 2 pz Ryd( 2p) 0.00039 2.26809 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00035 2.87068 14 H 3 py Ryd( 2p) 0.00008 2.49205 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16528 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00047 2.89073 19 H 4 py Ryd( 2p) 0.00041 2.71265 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00001 2.40585 24 H 5 py Ryd( 2p) 0.00041 2.95689 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56574 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00050 2.99716 29 H 6 py Ryd( 2p) 0.00038 2.60623 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77017 34 B 7 S Ryd( 4S) 0.00018 3.14034 35 B 7 px Val( 2p) 0.48216 0.19169 36 B 7 px Ryd( 3p) 0.00484 0.45117 37 B 7 py Val( 2p) 0.75694 0.19953 38 B 7 py Ryd( 3p) 0.00327 0.61987 39 B 7 pz Val( 2p) 0.37017 0.01427 40 B 7 pz Ryd( 3p) 0.00048 0.44321 41 B 7 dxy Ryd( 3d) 0.00188 2.03978 42 B 7 dxz Ryd( 3d) 0.00117 1.57891 43 B 7 dyz Ryd( 3d) 0.00057 1.50877 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.24700 45 B 7 dz2 Ryd( 3d) 0.00050 1.90432 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14034 50 B 8 px Val( 2p) 0.71396 0.19830 51 B 8 px Ryd( 3p) 0.00351 0.59347 52 B 8 py Val( 2p) 0.52514 0.19290 53 B 8 py Ryd( 3p) 0.00459 0.47756 54 B 8 pz Val( 2p) 0.37016 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44325 56 B 8 dxy Ryd( 3d) 0.00161 2.15451 57 B 8 dxz Ryd( 3d) 0.00067 1.51975 58 B 8 dyz Ryd( 3d) 0.00107 1.56793 59 B 8 dx2y2 Ryd( 3d) 0.00166 2.13225 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65183 62 B 9 S Val( 2S) 0.62939 0.07002 63 B 9 S Ryd( 3S) 0.00092 0.77019 64 B 9 S Ryd( 4S) 0.00018 3.14034 65 B 9 px Val( 2p) 0.66253 0.19683 66 B 9 px Ryd( 3p) 0.00381 0.56194 67 B 9 py Val( 2p) 0.57656 0.19439 68 B 9 py Ryd( 3p) 0.00430 0.50918 69 B 9 pz Val( 2p) 0.37015 0.01428 70 B 9 pz Ryd( 3p) 0.00048 0.44324 71 B 9 dxy Ryd( 3d) 0.00142 2.23587 72 B 9 dxz Ryd( 3d) 0.00078 1.53286 73 B 9 dyz Ryd( 3d) 0.00096 1.55482 74 B 9 dx2y2 Ryd( 3d) 0.00185 2.05092 75 B 9 dz2 Ryd( 3d) 0.00050 1.90434 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38325 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59080 79 N 10 S Ryd( 4S) 0.00002 3.78940 80 N 10 px Val( 2p) 1.52629 -0.24357 81 N 10 px Ryd( 3p) 0.00188 1.23710 82 N 10 py Val( 2p) 1.56162 -0.26141 83 N 10 py Ryd( 3p) 0.00144 1.19839 84 N 10 pz Val( 2p) 1.62705 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00037 2.71369 87 N 10 dxz Ryd( 3d) 0.00006 1.95763 88 N 10 dyz Ryd( 3d) 0.00005 1.96964 89 N 10 dx2y2 Ryd( 3d) 0.00017 2.55937 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13063 92 N 11 S Val( 2S) 1.38326 -0.58957 93 N 11 S Ryd( 3S) 0.00034 1.59039 94 N 11 S Ryd( 4S) 0.00002 3.78980 95 N 11 px Val( 2p) 1.50515 -0.23290 96 N 11 px Ryd( 3p) 0.00214 1.26019 97 N 11 py Val( 2p) 1.58275 -0.27207 98 N 11 py Ryd( 3p) 0.00118 1.17529 99 N 11 pz Val( 2p) 1.62705 -0.22312 100 N 11 pz Ryd( 3p) 0.00006 0.82006 101 N 11 dxy Ryd( 3d) 0.00028 2.64586 102 N 11 dxz Ryd( 3d) 0.00007 1.95043 103 N 11 dyz Ryd( 3d) 0.00005 1.97686 104 N 11 dx2y2 Ryd( 3d) 0.00026 2.62722 105 N 11 dz2 Ryd( 3d) 0.00040 2.36136 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38325 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59068 109 N 12 S Ryd( 4S) 0.00002 3.78952 110 N 12 px Val( 2p) 1.60042 -0.28100 111 N 12 px Ryd( 3p) 0.00096 1.15594 112 N 12 py Val( 2p) 1.48749 -0.22399 113 N 12 py Ryd( 3p) 0.00236 1.27957 114 N 12 pz Val( 2p) 1.62704 -0.22313 115 N 12 pz Ryd( 3p) 0.00005 0.82007 116 N 12 dxy Ryd( 3d) 0.00015 2.55005 117 N 12 dxz Ryd( 3d) 0.00004 1.98286 118 N 12 dyz Ryd( 3d) 0.00007 1.94441 119 N 12 dx2y2 Ryd( 3d) 0.00038 2.72302 120 N 12 dz2 Ryd( 3d) 0.00040 2.36136 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43199 0.00000 0.56573 0.00228 0.56801 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74696 1.99917 2.23866 0.01521 4.25304 B 8 0.74697 1.99917 2.23866 0.01521 4.25303 B 9 0.74699 1.99917 2.23863 0.01520 4.25301 N 10 -1.10241 1.99943 6.09821 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10242 1.99943 6.09821 0.00478 8.10242 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98670) BD ( 1) H 1 - B 9 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0155 0.0113 0.0000 ( 45.97%) 0.6780* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6382 0.0217 -0.4653 0.0158 0.0000 0.0000 0.0225 0.0000 0.0000 0.0072 -0.0098 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0932 -0.0014 0.8733 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 3. (1.98670) BD ( 1) H 3 - B 8 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0175 0.0078 0.0000 ( 45.97%) 0.6780* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7221 -0.0246 -0.3201 0.0109 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0159 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7097 0.0105 0.5174 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -0.0119 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0020 -0.0191 0.0000 ( 45.97%) 0.6780* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0839 0.0029 0.7854 -0.0267 0.0000 0.0000 -0.0050 0.0000 0.0000 -0.0231 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8029 0.0119 -0.3559 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7455 -0.0560 0.3549 -0.0145 0.0000 0.0000 0.0370 0.0000 0.0000 -0.0259 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6896 -0.0129 -0.3723 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 8. (1.82091) 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 0.0516 -0.0334 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 -0.0040 -0.0023 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6537 -0.0578 -0.5044 0.0023 0.0000 0.0000 0.0444 0.0000 0.0000 0.0083 -0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5954 -0.0146 0.5095 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1099 -0.0309 -0.8183 -0.0489 0.0000 0.0000 0.0150 0.0000 0.0000 0.0426 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1435 -0.0128 0.7704 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6801 -0.0154 -0.4681 -0.0557 -0.0001 0.0000 0.0410 0.0000 0.0000 0.0191 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6672 0.0016 0.4110 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 12. (1.82091) BD ( 2) B 8 - N 12 ( 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0280 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 0.0000 0.0046 0.0000 0.0000 13. (1.98438) BD ( 1) B 9 - N 11 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0653 0.0405 -0.8231 -0.0412 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0223 0.0145 0.7833 -0.0065 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 14. (1.82090) BD ( 2) B 9 - N 11 ( 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 0.0031 0.0613 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 0.0040 -0.0023 0.0000 0.0000 15. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7636 -0.0269 0.3139 0.0512 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0343 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7390 -0.0018 -0.2609 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 16. (1.99917) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 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 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 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 -0.0002 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 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00025) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0280 -0.0205 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.10%)p99.99( 99.90%) 24. (0.00001) RY*( 3) H 1 s( 0.05%)p99.99( 99.95%) 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 0.0127 -0.1189 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 0.9944 0.1061 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 0.0318 -0.0141 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 3 s( 0.03%)p99.99( 99.97%) 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 0.0966 0.0705 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 -0.5891 0.8081 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.94( 98.48%) 38. (0.00025) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0036 0.0346 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.16%)p99.99( 99.84%) 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 -0.1093 0.0484 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 0.4052 0.9142 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.92( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0043 0.0953 -0.0401 -0.8891 0.0000 0.0000 -0.0933 0.0000 0.0000 -0.4321 -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 -0.0001 0.0000 -0.0814 0.9909 -0.0087 0.1061 0.0000 0.0000 -0.0131 0.0001 0.0000 0.0030 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 -0.0001 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9940 0.0968 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0031 -0.0181 -0.0296 0.1702 0.0000 0.0000 -0.0675 0.0000 0.0000 -0.3116 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0573 0.0181 0.0061 0.0020 0.0000 0.0000 0.9757 0.0000 0.0000 -0.2107 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 -0.0008 0.0144 0.0077 -0.1346 0.0000 0.0001 0.0714 0.0000 0.0000 0.3304 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7956 0.0000 0.0461 -0.6040 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 54. (0.00000) RY*( 9) B 7 s( 26.30%)p 0.57( 14.95%)d 2.23( 58.74%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.46( 0.26%)d99.99( 99.56%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0299 -0.0369 -0.8175 0.0163 0.3623 0.0000 0.0000 -0.3276 0.0000 0.0000 0.2969 -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 -0.0332 0.4038 -0.0748 0.9111 0.0000 0.0000 -0.0091 0.0000 0.0000 -0.0100 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 -0.0159 0.0000 0.4132 0.9093 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0272 0.1566 0.0120 -0.0694 0.0000 0.0001 -0.2362 0.0000 0.0000 0.2141 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0234 0.0074 0.0527 0.0167 0.0000 0.0000 0.6703 0.0000 0.0001 0.7396 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1351 0.9214 0.0071 -0.1237 -0.0031 0.0549 0.0000 -0.0004 0.2504 0.0001 -0.0001 -0.2270 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.33%)d 0.58( 36.67%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0026 0.7958 0.0001 -0.5460 0.2619 -0.0001 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.80%)d 1.72( 63.20%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.23( 0.23%)d99.99( 99.59%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.12%)d99.99( 19.77%) 0.0000 -0.0053 0.0130 0.0299 0.0326 0.7226 0.0237 0.5268 0.0000 0.0000 0.4209 0.0000 0.0000 0.1352 -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 0.0482 -0.5871 -0.0661 0.8053 0.0000 0.0001 0.0041 0.0000 0.0000 -0.0128 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 0.0167 0.0000 -0.5808 0.8125 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.72%)p 0.03( 3.01%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0053 0.0240 -0.1382 0.0175 -0.1008 0.0000 0.0000 0.3036 0.0000 0.0000 0.0978 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0340 0.0107 -0.0466 -0.0147 0.0000 0.0000 0.3053 0.0000 0.0000 -0.9503 0.0001 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0062 0.1095 -0.0045 0.0798 0.0000 -0.0002 -0.3218 -0.0001 0.0000 -0.1035 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.30%)d 0.58( 36.70%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0025 0.7956 0.0000 0.5004 0.3415 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.82%)d 1.72( 63.18%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0032 0.7772 0.0023 0.5664 0.0000 0.0000 -0.2481 0.0000 0.0000 -0.0797 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0006 -0.5862 0.0008 0.8043 0.0000 0.0000 0.0298 0.0000 0.0000 -0.0931 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1928 0.0041 0.0275 0.0030 0.0201 0.0000 0.0000 0.3612 0.0000 0.0000 0.1159 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.29%)p 0.54( 7.23%)d 5.98( 79.48%) 85. (0.00001) RY*(10) N 10 s( 5.24%)p 0.01( 0.03%)d18.08( 94.73%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0182 -0.0036 -0.8792 0.0016 0.3898 0.0000 0.0000 0.1931 0.0000 0.0000 -0.1751 -0.0002 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 0.0004 0.4034 0.0009 0.9098 0.0000 0.0000 -0.0657 0.0000 0.0000 -0.0724 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0046 -0.0313 0.0020 0.0138 0.0000 0.0000 -0.2810 0.0000 0.0000 0.2548 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.14%)d 0.72( 41.86%) 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( 41.86%)d 1.39( 58.14%) 94. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.28%)p 0.01( 0.03%)d17.92( 94.68%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0004 0.1020 -0.0039 -0.9563 0.0000 0.0000 0.0550 0.0000 0.0000 0.2548 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 -0.0001 0.0009 0.9896 0.0001 0.1056 0.0000 0.0000 -0.0956 0.0000 0.0000 0.0206 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1926 0.0005 0.0035 -0.0050 -0.0340 0.0000 0.0000 -0.0804 0.0000 0.0000 -0.3707 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.07%)d 0.72( 41.93%) 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( 99.23%)p 0.00( 0.01%)d 0.01( 0.75%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.93%)d 1.39( 58.07%) 104. (0.00001) RY*( 9) N 12 s( 13.67%)p 0.53( 7.31%)d 5.78( 79.02%) 105. (0.00001) RY*(10) N 12 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 106. (0.00614) BD*( 1) H 1 - B 9 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0155 -0.0113 0.0000 ( 54.03%) -0.7351* B 9 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6382 -0.0217 0.4653 -0.0158 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0072 0.0098 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0031 -0.0294 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0932 -0.0014 0.8733 0.0130 0.0000 0.0000 0.0026 0.0000 0.0000 0.0119 0.0119 108. (0.00614) BD*( 1) H 3 - B 8 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0175 -0.0078 0.0000 ( 54.03%) -0.7351* B 8 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7221 0.0246 0.3201 -0.0109 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0159 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0239 -0.0174 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7097 0.0105 0.5174 0.0077 0.0000 0.0000 0.0116 0.0000 0.0000 0.0037 -0.0119 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0020 0.0191 0.0000 ( 54.03%) -0.7351* B 7 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0839 -0.0029 -0.7854 0.0267 0.0000 0.0000 0.0050 0.0000 0.0000 0.0231 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0270 0.0120 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.8029 0.0119 -0.3559 -0.0053 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0082 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7455 -0.0560 0.3549 -0.0145 0.0000 0.0000 0.0370 0.0000 0.0000 -0.0259 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6896 -0.0129 -0.3723 -0.0093 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0085 113. (0.17642) 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 0.0516 -0.0334 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 -0.0040 -0.0023 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6537 -0.0578 -0.5044 0.0023 0.0000 0.0000 0.0444 0.0000 0.0000 0.0083 -0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.5954 -0.0146 0.5095 0.0063 0.0000 0.0000 0.0071 0.0000 0.0000 0.0013 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.1099 -0.0309 -0.8183 -0.0489 0.0000 0.0000 0.0150 0.0000 0.0000 0.0426 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.1435 -0.0128 0.7704 -0.0095 0.0000 0.0000 0.0024 0.0000 0.0000 0.0068 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.6801 -0.0154 -0.4681 -0.0557 -0.0001 0.0000 0.0410 0.0000 0.0000 0.0191 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6672 0.0016 0.4110 -0.0158 0.0000 0.0000 0.0065 0.0000 0.0000 0.0031 -0.0085 117. (0.17641) BD*( 2) B 8 - N 12 ( 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 -0.0001 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0547 -0.0280 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 0.0000 0.0046 0.0000 0.0000 118. (0.01539) BD*( 1) B 9 - N 11 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0653 0.0405 -0.8231 -0.0412 0.0000 0.0000 0.0039 0.0000 0.0000 0.0450 0.0206 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.0223 0.0145 0.7833 -0.0065 0.0000 0.0000 0.0006 0.0000 0.0000 0.0072 0.0085 119. (0.17641) BD*( 2) B 9 - N 11 ( 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 0.0031 0.0613 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 0.0040 -0.0023 0.0000 0.0000 120. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7636 -0.0269 0.3139 0.0512 0.0000 0.0000 0.0294 0.0000 0.0000 -0.0343 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7390 -0.0018 -0.2609 0.0158 0.0000 0.0000 0.0047 0.0000 0.0000 -0.0055 0.0085 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 334.7 90.0 337.0 2.3 90.0 150.6 4.1 8. BD ( 2) B 7 - N 10 90.0 334.7 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 217.5 90.0 215.2 2.3 90.0 41.6 4.1 10. BD ( 1) B 8 - N 10 90.0 97.5 90.0 95.2 2.3 90.0 281.6 4.1 11. BD ( 1) B 8 - N 12 90.0 214.7 90.0 217.0 2.3 90.0 30.6 4.1 12. BD ( 2) B 8 - N 12 90.0 214.7 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 94.7 90.0 97.0 2.3 90.0 270.6 4.1 14. BD ( 2) B 9 - N 11 90.0 94.7 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 337.5 90.0 335.2 2.3 90.0 161.6 4.1 113. BD*( 2) B 7 - N 10 90.0 334.7 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 214.7 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 94.7 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 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /116. BD*( 1) B 8 - N 12 1.83 1.12 0.040 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 / 86. RY*( 1) N 11 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 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 57. RY*( 2) B 8 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.65 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /115. BD*( 1) B 8 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /116. BD*( 1) B 8 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 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 12 37.56 0.33 0.100 9. BD ( 1) B 7 - N 11 / 67. RY*( 2) B 9 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /118. BD*( 1) B 9 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /120. BD*( 1) B 9 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 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 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 10. BD ( 1) B 8 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 11. BD ( 1) B 8 - N 12 /106. BD*( 1) H 1 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.65 1.18 0.039 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 11. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 11 0.63 1.19 0.025 11. BD ( 1) B 8 - N 12 /120. BD*( 1) B 9 - N 12 5.00 1.19 0.069 12. BD ( 2) B 8 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 12. BD ( 2) B 8 - N 12 / 68. RY*( 3) B 9 0.95 1.85 0.039 12. BD ( 2) B 8 - N 12 / 72. RY*( 7) B 9 1.18 1.08 0.033 12. BD ( 2) B 8 - N 12 /117. BD*( 2) B 8 - N 12 0.72 0.33 0.014 12. BD ( 2) B 8 - N 12 /119. BD*( 2) B 9 - N 11 37.56 0.33 0.100 13. BD ( 1) B 9 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /111. BD*( 1) H 6 - N 11 1.65 1.18 0.039 13. BD ( 1) B 9 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 13. BD ( 1) B 9 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 14. BD ( 2) B 9 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 14. BD ( 2) B 9 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 14. BD ( 2) B 9 - N 11 / 52. RY*( 7) B 7 1.18 1.08 0.033 14. BD ( 2) B 9 - N 11 /113. BD*( 2) B 7 - N 10 37.56 0.33 0.100 14. BD ( 2) B 9 - N 11 /119. BD*( 2) B 9 - N 11 0.72 0.33 0.014 15. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 15. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /108. BD*( 1) H 3 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.63 1.19 0.025 15. BD ( 1) B 9 - N 12 /116. BD*( 1) B 8 - N 12 5.00 1.19 0.069 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 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 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 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 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 18. CR ( 1) B 9 /116. BD*( 1) B 8 - N 12 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 / 47. RY*( 2) B 7 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 /114. BD*( 1) B 7 - 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 / 57. RY*( 2) B 8 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 /116. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /120. 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 1.60 0.75 0.104 117. BD*( 2) B 8 - N 12 / 58. RY*( 3) B 8 0.52 1.51 0.084 117. BD*( 2) B 8 - N 12 / 62. RY*( 7) B 8 1.60 0.75 0.104 119. BD*( 2) B 9 - N 11 / 68. RY*( 3) B 9 0.52 1.51 0.084 119. BD*( 2) B 9 - N 11 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 9 1.98670 -0.40393 114(v),116(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),116(g),120(g) 66(v),56(v) 3. BD ( 1) H 3 - B 8 1.98670 -0.40394 120(v),112(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),116(v),112(g),115(g) 46(v),56(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40393 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),120(v),118(g),114(g) 66(v),46(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68872 115(g),111(v),109(g),108(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27139 117(v),62(v),58(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68869 118(g),109(v),111(g),106(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68869 112(g),107(v),109(g),110(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68872 120(g),109(v),107(g),106(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82091 -0.27140 119(v),72(v),68(v),27(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68872 114(g),107(v),111(g),110(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82090 -0.27138 113(v),52(v),48(v),43(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68870 116(g),111(v),107(g),108(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65246 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),112(v),107(v),109(v) 18. CR ( 1) B 9 1.99917 -6.65246 114(v),116(v),111(v),107(v) 19. CR ( 1) N 10 1.99943 -14.13098 57(v),47(v),112(g),115(g) 20. CR ( 1) N 11 1.99943 -14.13096 47(v),67(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13098 57(v),67(v),116(g),120(g) 22. RY*( 1) H 1 0.00025 0.73514 23. RY*( 2) H 1 0.00001 2.76746 24. RY*( 3) H 1 0.00001 2.59494 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69910 27. RY*( 2) H 2 0.00039 2.26809 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01239 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.87046 32. RY*( 3) H 3 0.00001 2.49193 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69910 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51062 37. RY*( 4) H 4 0.00001 3.01239 38. RY*( 1) H 5 0.00025 0.73512 39. RY*( 2) H 5 0.00001 2.40584 40. RY*( 3) H 5 0.00001 2.95656 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69912 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01238 46. RY*( 1) B 7 0.00332 0.91839 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.80993 53. RY*( 8) B 7 0.00000 1.14467 54. RY*( 9) B 7 0.00000 2.16895 55. RY*( 10) B 7 0.00001 1.88904 56. RY*( 1) B 8 0.00332 0.91843 57. RY*( 2) B 8 0.00272 0.42621 58. RY*( 3) B 8 0.00202 1.57572 59. RY*( 4) B 8 0.00072 0.92284 60. RY*( 5) B 8 0.00042 2.00894 61. RY*( 6) B 8 0.00021 2.78032 62. RY*( 7) B 8 0.00012 0.80970 63. RY*( 8) B 8 0.00000 2.16672 64. RY*( 9) B 8 0.00000 1.14494 65. RY*( 10) B 8 0.00001 1.89116 66. RY*( 1) B 9 0.00332 0.91843 67. RY*( 2) B 9 0.00272 0.42621 68. RY*( 3) B 9 0.00202 1.57569 69. RY*( 4) B 9 0.00072 0.92315 70. RY*( 5) B 9 0.00042 2.00896 71. RY*( 6) B 9 0.00021 2.77995 72. RY*( 7) B 9 0.00012 0.80997 73. RY*( 8) B 9 0.00000 2.16679 74. RY*( 9) B 9 0.00000 1.14469 75. RY*( 10) B 9 0.00001 1.89132 76. RY*( 1) N 10 0.00156 1.47217 77. RY*( 2) N 10 0.00095 1.19036 78. RY*( 3) N 10 0.00010 2.12710 79. RY*( 4) N 10 0.00009 1.25285 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.44303 83. RY*( 8) N 10 0.00000 1.51111 84. RY*( 9) N 10 0.00001 2.48832 85. RY*( 10) N 10 0.00001 2.22264 86. RY*( 1) N 11 0.00156 1.47214 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12675 89. RY*( 4) N 11 0.00009 1.25230 90. RY*( 5) N 11 0.00004 1.98327 91. RY*( 6) N 11 0.00003 2.50497 92. RY*( 7) N 11 0.00002 3.44045 93. RY*( 8) N 11 0.00000 1.51167 94. RY*( 9) N 11 0.00001 2.49224 95. RY*( 10) N 11 0.00001 2.22165 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12662 99. RY*( 4) N 12 0.00009 1.25307 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50495 102. RY*( 7) N 12 0.00002 3.50459 103. RY*( 8) N 12 0.00000 1.51090 104. RY*( 9) N 12 0.00001 2.42894 105. RY*( 10) N 12 0.00001 2.22094 106. BD*( 1) H 1 - B 9 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 8 0.00614 0.50973 109. BD*( 1) H 4 - N 10 0.01234 0.49138 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50521 113. BD*( 2) B 7 - N 10 0.17642 0.06322 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50518 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50521 117. BD*( 2) B 8 - N 12 0.17641 0.06322 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50523 119. BD*( 2) B 9 - N 11 0.17641 0.06323 113(v),117(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50519 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.2492 -10.9927 0.0005 0.0006 0.0008 1.4057 Low frequencies --- 288.8325 289.7549 404.2298 Diagonal vibrational polarizability: 7.3618674 7.3608773 14.1197599 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 A A A Frequencies -- 288.8322 289.7547 404.2294 Red. masses -- 2.9274 2.9247 1.9259 Frc consts -- 0.1439 0.1447 0.1854 IR Inten -- 0.0000 0.0000 23.5434 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.48 0.00 0.00 -0.51 0.00 0.00 0.53 2 1 0.00 0.00 -0.08 0.00 0.00 0.26 0.00 0.00 0.16 3 1 0.00 0.00 0.68 0.00 0.00 -0.16 0.00 0.00 0.53 4 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 5 1 0.00 0.00 -0.20 0.00 0.00 0.67 0.00 0.00 0.53 6 1 0.00 0.00 0.26 0.00 0.00 -0.06 0.00 0.00 0.16 7 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 8 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.13 11 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 12 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0905 525.1830 710.1762 Red. masses -- 6.4511 6.4516 1.1572 Frc consts -- 1.0480 1.0484 0.3439 IR Inten -- 0.6321 0.6348 0.0291 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.24 0.00 -0.19 0.17 0.00 0.00 0.00 -0.13 2 1 0.12 0.24 0.00 0.14 -0.27 0.00 0.00 0.00 -0.28 3 1 -0.21 -0.16 0.00 -0.27 0.22 0.00 0.00 0.00 0.09 4 1 0.27 0.23 0.00 0.15 -0.11 0.00 0.00 0.00 0.80 5 1 -0.17 -0.24 0.00 -0.19 0.26 0.00 0.00 0.00 0.05 6 1 0.19 0.10 0.00 0.28 -0.20 0.00 0.00 0.00 -0.49 7 5 0.13 -0.21 0.00 0.05 0.29 0.00 0.00 0.00 -0.02 8 5 -0.07 0.16 0.00 -0.33 0.09 0.00 0.00 0.00 -0.03 9 5 -0.30 -0.19 0.00 0.03 -0.14 0.00 0.00 0.00 0.05 10 7 0.31 0.19 0.00 -0.06 0.18 0.00 0.00 0.00 -0.07 11 7 0.05 -0.21 0.00 0.34 -0.08 0.00 0.00 0.00 0.05 12 7 -0.16 0.21 0.00 -0.08 -0.30 0.00 0.00 0.00 0.03 7 8 9 A A A Frequencies -- 710.9283 732.6791 864.4153 Red. masses -- 1.1572 1.2623 7.4064 Frc consts -- 0.3446 0.3992 3.2606 IR Inten -- 0.0032 59.7561 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.02 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 0.74 0.00 0.00 0.58 -0.04 0.41 0.00 3 1 0.00 0.00 0.10 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.13 0.00 0.00 0.55 -0.33 -0.24 0.00 5 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 -0.63 0.00 0.00 0.57 0.38 -0.17 0.00 7 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 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 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.33 -0.24 0.00 11 7 0.00 0.00 0.06 0.00 0.00 0.02 0.37 -0.16 0.00 12 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.04 0.40 0.00 10 11 12 A A A Frequencies -- 927.3588 927.6505 936.9003 Red. masses -- 1.4795 1.4800 1.4550 Frc consts -- 0.7497 0.7504 0.7525 IR Inten -- 0.0501 0.0517 236.2096 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.32 0.00 0.00 0.70 0.00 0.00 0.51 2 1 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.28 3 1 0.00 0.00 0.78 0.00 0.00 -0.08 0.00 0.00 0.48 4 1 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 -0.27 5 1 0.00 0.00 -0.44 0.00 0.00 -0.64 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 7 5 0.00 0.00 0.10 0.00 0.00 0.14 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 0.00 -0.10 9 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 10 7 0.00 0.00 0.02 0.00 0.00 -0.05 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 0.03 0.00 0.00 0.04 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.3400 944.4856 944.9033 Red. masses -- 1.6774 1.6468 5.3686 Frc consts -- 0.8814 0.8656 2.8241 IR Inten -- 0.0035 0.0043 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.42 0.55 0.00 -0.16 0.01 0.00 -0.22 -0.40 0.00 2 1 -0.19 -0.10 0.00 0.26 -0.03 0.00 0.07 0.02 0.00 3 1 0.26 0.17 0.00 0.21 0.62 0.00 0.32 -0.18 0.00 4 1 -0.18 0.27 0.00 -0.10 -0.02 0.00 0.05 -0.07 0.00 5 1 -0.42 -0.12 0.00 0.56 -0.03 0.00 0.11 0.44 0.00 6 1 0.13 0.07 0.00 0.09 0.29 0.00 -0.04 0.00 0.00 7 5 -0.06 -0.08 0.00 0.10 -0.08 0.00 -0.02 0.40 0.00 8 5 0.16 -0.03 0.00 -0.01 0.12 0.00 0.31 -0.14 0.00 9 5 -0.08 0.08 0.00 -0.11 -0.06 0.00 -0.30 -0.26 0.00 10 7 -0.02 0.05 0.00 -0.07 -0.05 0.00 -0.01 -0.02 0.00 11 7 0.08 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.00 12 7 -0.02 -0.07 0.00 0.04 -0.05 0.00 0.01 0.03 0.00 16 17 18 A A A Frequencies -- 1051.8416 1080.6623 1080.7171 Red. masses -- 1.0306 1.2604 1.2602 Frc consts -- 0.6718 0.8673 0.8672 IR Inten -- 0.0000 0.1934 0.1996 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.40 0.00 -0.24 0.26 0.00 0.20 -0.33 0.00 2 1 0.30 0.03 0.00 0.60 0.07 0.00 0.13 -0.02 0.00 3 1 -0.20 -0.45 0.00 -0.11 -0.13 0.00 -0.18 -0.45 0.00 4 1 -0.18 0.25 0.00 0.22 -0.35 0.00 -0.29 0.36 0.00 5 1 0.49 0.05 0.00 -0.50 -0.04 0.00 -0.10 -0.06 0.00 6 1 -0.12 -0.27 0.00 0.05 0.19 0.00 0.25 0.53 0.00 7 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 -0.05 0.00 8 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 9 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.04 0.00 10 7 -0.01 0.02 0.00 0.02 -0.07 0.00 -0.06 0.04 0.00 11 7 -0.01 -0.02 0.00 -0.02 0.04 0.00 0.05 0.08 0.00 12 7 0.02 0.00 0.00 0.09 0.02 0.00 0.02 -0.03 0.00 19 20 21 A A A Frequencies -- 1245.1429 1314.2306 1400.0281 Red. masses -- 4.3334 1.4691 1.9483 Frc consts -- 3.9583 1.4950 2.2500 IR Inten -- 0.0000 0.0001 11.0578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.14 0.20 0.00 -0.25 0.38 0.00 2 1 -0.38 -0.04 0.00 -0.51 -0.05 0.00 -0.21 0.06 0.00 3 1 -0.11 -0.26 0.00 -0.10 -0.22 0.00 0.05 0.31 0.00 4 1 0.23 -0.31 0.00 0.30 -0.41 0.00 -0.34 0.49 0.00 5 1 0.28 0.03 0.00 0.24 0.03 0.00 -0.16 0.08 0.00 6 1 0.16 0.35 0.00 0.21 0.47 0.00 0.10 0.39 0.00 7 5 -0.29 -0.03 0.00 0.01 0.00 0.00 0.06 0.08 0.00 8 5 0.12 0.26 0.00 -0.01 -0.01 0.00 -0.11 -0.10 0.00 9 5 0.17 -0.23 0.00 -0.01 0.01 0.00 0.13 -0.15 0.00 10 7 0.09 -0.12 0.00 -0.06 0.09 0.00 0.05 -0.05 0.00 11 7 0.06 0.13 0.00 -0.04 -0.10 0.00 -0.08 -0.02 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 0.02 0.08 0.00 22 23 24 A A A Frequencies -- 1400.2201 1492.0510 1492.2633 Red. masses -- 1.9487 4.2201 4.2233 Frc consts -- 2.2511 5.5352 5.5411 IR Inten -- 11.2013 493.7809 493.6841 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.01 0.00 -0.02 0.23 0.00 0.22 -0.03 0.00 2 1 -0.57 -0.09 0.00 0.56 0.09 0.00 0.24 -0.06 0.00 3 1 -0.20 -0.30 0.00 0.17 -0.11 0.00 -0.12 -0.21 0.00 4 1 -0.14 0.04 0.00 0.24 -0.42 0.00 -0.28 0.26 0.00 5 1 -0.43 -0.08 0.00 -0.22 -0.10 0.00 -0.11 0.17 0.00 6 1 -0.24 -0.40 0.00 -0.05 0.11 0.00 0.26 0.55 0.00 7 5 0.19 0.00 0.00 0.25 -0.04 0.00 0.08 0.17 0.00 8 5 0.02 0.16 0.00 0.17 -0.04 0.00 0.08 0.25 0.00 9 5 -0.04 -0.07 0.00 0.21 -0.11 0.00 0.01 0.21 0.00 10 7 -0.06 -0.06 0.00 -0.18 0.15 0.00 0.04 -0.18 0.00 11 7 -0.03 0.07 0.00 -0.10 0.00 0.00 -0.10 -0.26 0.00 12 7 0.07 -0.02 0.00 -0.26 0.01 0.00 -0.10 -0.10 0.00 25 26 27 A A A Frequencies -- 2640.8591 2641.1000 2650.8985 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5146 4.5154 4.5582 IR Inten -- 283.4943 283.5391 0.0754 Atom AN X Y Z X Y Z X Y Z 1 1 0.66 0.48 0.00 -0.01 -0.01 0.00 -0.45 -0.33 0.00 2 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.35 -0.16 0.00 -0.65 0.29 0.00 0.53 -0.24 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.05 0.41 0.00 -0.07 0.69 0.00 -0.06 0.58 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.01 -0.04 0.00 0.01 -0.07 0.00 0.01 -0.06 0.00 8 5 -0.03 0.02 0.00 0.06 -0.03 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.05 0.00 0.00 0.00 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.2514 3642.9161 3643.3709 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4117 8.4142 8.4164 IR Inten -- 0.7982 39.7031 38.9293 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 -0.07 0.61 0.00 -0.07 0.70 0.00 -0.04 0.34 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.37 -0.27 0.00 -0.02 -0.02 0.00 0.72 0.52 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.58 -0.26 0.00 -0.64 0.28 0.00 0.28 -0.12 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 0.03 0.02 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 11 7 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.02 0.01 0.00 12 7 0.00 -0.04 0.00 0.01 -0.05 0.00 0.00 -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 -- 342.55729 342.56119 685.11848 X 0.99986 0.01646 0.00000 Y -0.01646 0.99986 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245799.6 (Joules/Mol) 58.74751 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.56 416.89 581.60 755.49 755.62 (Kelvin) 1021.78 1022.87 1054.16 1243.70 1334.26 1334.68 1347.99 1358.69 1358.90 1359.50 1513.36 1554.83 1554.91 1791.48 1890.88 2014.33 2014.60 2146.73 2147.03 3799.60 3799.95 3814.05 5238.94 5241.34 5241.99 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098831 Thermal correction to Enthalpy= 0.099775 Thermal correction to Gibbs Free Energy= 0.065493 Sum of electronic and zero-point Energies= -242.590968 Sum of electronic and thermal Energies= -242.585757 Sum of electronic and thermal Enthalpies= -242.584813 Sum of electronic and thermal Free Energies= -242.619095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.017 20.444 72.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.240 14.483 7.171 Vibration 1 0.685 1.694 1.481 Vibration 2 0.686 1.693 1.475 Vibration 3 0.769 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.750270D-30 -30.124782 -69.364875 Total V=0 0.865743D+13 12.937389 29.789439 Vib (Bot) 0.257569D-42 -42.589106 -98.065040 Vib (Bot) 1 0.662512D+00 -0.178806 -0.411716 Vib (Bot) 2 0.660072D+00 -0.180409 -0.415407 Vib (Bot) 3 0.439560D+00 -0.356982 -0.821982 Vib (Bot) 4 0.305965D+00 -0.514329 -1.184285 Vib (Bot) 5 0.305885D+00 -0.514442 -1.184547 Vib (V=0) 0.297211D+01 0.473065 1.089273 Vib (V=0) 1 0.133001D+01 0.123856 0.285189 Vib (V=0) 2 0.132807D+01 0.123220 0.283724 Vib (V=0) 3 0.116574D+01 0.066602 0.153358 Vib (V=0) 4 0.108619D+01 0.035904 0.082673 Vib (V=0) 5 0.108614D+01 0.035888 0.082634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000071428 -0.000053721 0.000000095 2 1 -0.000006032 0.000038694 -0.000001884 3 1 0.000080070 -0.000037863 -0.000000579 4 1 -0.000035389 -0.000022341 -0.000000768 5 1 -0.000003602 0.000088136 0.000000470 6 1 0.000038782 -0.000030305 0.000000585 7 5 0.000001188 -0.000202505 0.000000032 8 5 -0.000153820 0.000089389 -0.000002176 9 5 0.000162620 0.000177636 -0.000001296 10 7 0.000054352 -0.000022146 0.000002020 11 7 -0.000038027 0.000008088 -0.000002483 12 7 -0.000028713 -0.000033062 0.000005983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202505 RMS 0.000068092 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 0.00863 0.01375 0.02657 0.03929 Eigenvalues --- 0.03931 0.04350 0.04716 0.04719 0.05460 Eigenvalues --- 0.05462 0.08140 0.08142 0.13845 0.16556 Eigenvalues --- 0.16586 0.17009 0.17467 0.22387 0.32877 Eigenvalues --- 0.32881 0.59991 0.60000 0.71552 0.74204 Eigenvalues --- 0.99783 0.99819 1.15100 1.15134 1.15366 Angle between quadratic step and forces= 42.35 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000008 0.000011 -0.000002 -0.000004 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02524 -0.00007 0.00000 0.00006 0.00005 -4.02519 Y1 -2.96608 -0.00005 0.00000 -0.00002 0.00000 -2.96608 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50835 -0.00001 0.00000 -0.00013 -0.00015 0.50820 Y2 -4.54332 0.00004 0.00000 0.00017 0.00018 -4.54314 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58134 0.00008 0.00000 0.00022 0.00021 4.58155 Y3 -2.00293 -0.00004 0.00000 -0.00010 -0.00011 -2.00304 Z3 0.00019 0.00000 0.00000 -0.00016 -0.00013 0.00006 X4 3.68046 -0.00004 0.00000 -0.00021 -0.00020 3.68026 Y4 2.71193 -0.00002 0.00000 0.00002 0.00001 2.71194 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55609 0.00000 0.00000 0.00013 0.00014 -0.55594 Y5 4.96900 0.00009 0.00000 0.00004 0.00005 4.96905 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18883 0.00004 0.00000 -0.00011 -0.00011 -4.18894 Y6 1.83141 -0.00003 0.00000 -0.00026 -0.00024 1.83116 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30491 0.00000 0.00000 -0.00002 -0.00001 -0.30492 Y7 2.72491 -0.00020 0.00000 -0.00037 -0.00036 2.72455 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51231 -0.00015 0.00000 -0.00012 -0.00012 2.51219 Y8 -1.09841 0.00009 0.00000 0.00007 0.00007 -1.09834 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20740 0.00016 0.00000 0.00028 0.00028 -2.20712 Y9 -1.62651 0.00018 0.00000 0.00035 0.00037 -1.62615 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.14428 0.00005 0.00000 0.00002 0.00002 2.14430 Y10 1.58004 -0.00002 0.00000 -0.00012 -0.00012 1.57992 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 -2.44050 -0.00004 0.00000 -0.00010 -0.00010 -2.44060 Y11 1.06696 0.00001 0.00000 0.00005 0.00006 1.06703 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X12 0.29622 -0.00003 0.00000 -0.00001 -0.00002 0.29620 Y12 -2.64699 -0.00003 0.00000 0.00009 0.00010 -2.64690 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.265885D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 09:21:24 2018.