Entering Link 1 = C:\G09W\l1.exe PID= 3388. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Benzene\Borazine\BORAZINE_ALF_MO.chk --------------------------------------------------------------- # rb3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity --------------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------- Borazine -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.67858 -1.28217 0.00001 H 1.23753 -2.33855 -0.00024 B -1.44993 0.05349 0.00001 H -2.64426 0.09767 -0.00025 B 0.77128 1.22881 0.00006 H 1.40659 2.24111 -0.00015 N -0.74928 -1.19378 0.00008 H -1.28595 -2.04903 -0.00012 N 1.4086 -0.05197 -0.00001 H 2.41757 -0.08952 -0.00001 N -0.65926 1.24571 -0.00001 H -1.13158 2.13811 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.678582 -1.282174 0.000011 2 1 0 1.237533 -2.338554 -0.000244 3 5 0 -1.449934 0.053486 0.000007 4 1 0 -2.644259 0.097670 -0.000245 5 5 0 0.771284 1.228807 0.000064 6 1 0 1.406587 2.241109 -0.000151 7 7 0 -0.749277 -1.193784 0.000079 8 1 0 -1.285950 -2.049029 -0.000117 9 7 0 1.408597 -0.051974 -0.000014 10 1 0 2.417574 -0.089521 -0.000012 11 7 0 -0.659257 1.245705 -0.000013 12 1 0 -1.131578 2.138107 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195142 0.000000 3 B 2.512880 3.597824 0.000000 4 H 3.597950 4.582957 1.195142 0.000000 5 B 2.512692 3.597701 2.513004 3.597972 0.000000 6 H 3.597710 4.582782 3.597973 4.582978 1.195142 7 N 1.430592 2.293014 1.430595 2.293210 2.860254 8 H 2.108898 2.540038 2.108900 2.540339 3.869938 9 N 1.430494 2.292970 2.860476 4.055618 1.430583 10 H 2.108676 2.539812 3.870151 5.065293 2.109090 11 N 2.860067 4.055210 1.430579 2.293080 1.430641 12 H 3.869755 5.064897 2.108790 2.539997 2.108960 6 7 8 9 10 6 H 0.000000 7 N 4.055396 0.000000 8 H 5.065080 1.009684 0.000000 9 N 2.293084 2.441342 3.353925 0.000000 10 H 2.540459 3.353855 4.189960 1.009675 0.000000 11 N 2.293151 2.441149 3.353806 2.441309 3.354060 12 H 2.540254 3.353752 4.189981 3.353945 4.190323 11 12 11 N 0.000000 12 H 1.009687 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 5 0 0.676733 1.283151 -0.000011 2 1 0 1.234162 2.340335 0.000244 3 5 0 -1.449856 -0.055575 -0.000007 4 1 0 -2.644116 -0.101480 0.000245 5 5 0 0.773054 -1.227694 -0.000064 6 1 0 1.409815 -2.239080 0.000151 7 7 0 -0.750997 1.192703 -0.000079 8 1 0 -1.288902 2.047174 0.000117 9 7 0 1.408520 0.054004 0.000014 10 1 0 2.417442 0.093005 0.000012 11 7 0 -0.657461 -1.246654 0.000013 12 1 0 -1.128496 -2.139735 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2694408 5.2683616 2.6344506 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7512598300 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597649 A.U. after 12 cycles Convg = 0.2784D-08 -V/T = 2.0096 ********************************************************************** 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 -14.31546 -14.31546 -6.74681 -6.74680 Alpha occ. eigenvalues -- -6.74678 -0.88857 -0.83518 -0.83515 -0.55138 Alpha occ. eigenvalues -- -0.52457 -0.52454 -0.43407 -0.43403 -0.43202 Alpha occ. eigenvalues -- -0.38643 -0.36134 -0.31992 -0.31990 -0.27595 Alpha occ. eigenvalues -- -0.27592 Alpha virt. eigenvalues -- 0.02422 0.02424 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16899 0.19641 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34559 0.34562 Alpha virt. eigenvalues -- 0.42107 0.45504 0.45506 0.47907 0.47912 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55310 0.63685 0.67019 Alpha virt. eigenvalues -- 0.76385 0.76394 0.79017 0.79018 0.83799 Alpha virt. eigenvalues -- 0.83802 0.87420 0.88031 0.88499 0.88907 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07212 1.07217 1.09347 Alpha virt. eigenvalues -- 1.11089 1.12894 1.20961 1.20968 1.24712 Alpha virt. eigenvalues -- 1.24715 1.30849 1.30853 1.31030 1.42166 Alpha virt. eigenvalues -- 1.42175 1.49848 1.66277 1.74479 1.74480 Alpha virt. eigenvalues -- 1.80264 1.80274 1.84799 1.84807 1.91406 Alpha virt. eigenvalues -- 1.93274 1.93285 1.98909 2.14872 2.14879 Alpha virt. eigenvalues -- 2.29927 2.32503 2.33073 2.33080 2.34717 Alpha virt. eigenvalues -- 2.34719 2.35665 2.37696 2.37701 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49605 2.49613 2.59837 2.59840 Alpha virt. eigenvalues -- 2.71122 2.71129 2.73531 2.90038 2.90047 Alpha virt. eigenvalues -- 2.90131 3.11336 3.14800 3.14805 3.15225 Alpha virt. eigenvalues -- 3.44209 3.44219 3.56579 3.62922 3.62927 Alpha virt. eigenvalues -- 4.02045 4.16625 4.16636 4.31311 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31546 -14.31546 -6.74681 -6.74680 1 1 B 1S 0.00001 0.00000 0.00001 0.10255 0.16754 2 2S 0.00016 0.00016 0.00011 0.00593 0.00961 3 2PX 0.00023 -0.00037 -0.00015 -0.00035 -0.00022 4 2PY -0.00036 -0.00005 -0.00008 -0.00053 -0.00060 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00047 -0.00052 -0.00017 0.00043 -0.00075 7 3PX -0.00020 0.00026 0.00005 -0.00291 -0.00103 8 3PY 0.00022 0.00002 -0.00005 -0.00437 -0.00359 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 0.00028 0.00012 -0.00091 -0.00108 11 4YY 0.00021 -0.00001 0.00001 -0.00019 -0.00137 12 4ZZ -0.00005 -0.00005 -0.00002 -0.00103 -0.00171 13 4XY -0.00017 0.00000 -0.00001 0.00016 0.00039 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00001 0.00001 -0.00021 -0.00023 17 2S 0.00003 0.00002 0.00004 0.00310 0.00232 18 3PX 0.00000 0.00001 0.00001 0.00008 -0.00005 19 3PY 0.00002 0.00001 0.00001 0.00004 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00000 0.00001 0.16663 0.96146 22 2S 0.00000 0.00009 0.00023 0.00958 0.05482 23 2PX -0.00001 0.00011 0.00032 0.00074 0.00197 24 2PY -0.00001 0.00045 -0.00017 0.00010 0.00005 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00015 -0.00027 -0.00065 -0.00034 -0.01030 27 3PX 0.00010 -0.00004 -0.00014 0.00496 0.00077 28 3PY 0.00001 -0.00034 0.00014 0.00077 -0.00020 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00001 0.00002 0.00008 -0.00083 -0.00866 31 4YY -0.00003 0.00013 0.00028 -0.00143 -0.00821 32 4ZZ 0.00001 -0.00003 -0.00007 -0.00169 -0.00991 33 4XY 0.00000 0.00021 -0.00010 -0.00025 0.00009 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00001 0.00001 -0.00026 -0.00081 37 2S 0.00002 0.00002 0.00005 0.00307 0.00198 38 3PX 0.00000 -0.00001 -0.00002 -0.00006 0.00012 39 3PY 0.00000 -0.00001 0.00000 -0.00006 0.00003 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00001 0.00000 0.00001 0.97336 -0.18211 42 2S 0.00016 -0.00003 0.00019 0.05552 -0.01030 43 2PX 0.00019 0.00015 -0.00037 -0.00111 0.00003 44 2PY 0.00038 0.00004 0.00006 0.00178 0.00007 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00048 0.00024 -0.00049 -0.01005 0.00345 47 3PX -0.00017 -0.00015 0.00022 -0.00106 -0.00218 48 3PY -0.00024 0.00003 0.00005 0.00176 0.00445 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00003 -0.00011 0.00028 -0.00838 0.00198 51 4YY 0.00023 0.00002 0.00000 -0.00852 0.00191 52 4ZZ -0.00005 0.00002 -0.00005 -0.01003 0.00191 53 4XY 0.00015 0.00000 0.00003 0.00013 -0.00050 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00000 0.00001 -0.00085 0.00003 57 2S 0.00003 0.00002 0.00005 0.00272 0.00248 58 3PX 0.00000 -0.00001 0.00001 -0.00006 0.00002 59 3PY -0.00002 0.00000 -0.00001 0.00008 -0.00012 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.08158 0.91576 0.37413 0.00014 -0.00021 62 2S -0.00281 0.03212 0.01318 0.00081 0.00045 63 2PX 0.00002 -0.00022 -0.00008 0.00009 0.00002 64 2PY -0.00004 0.00036 0.00013 -0.00016 -0.00032 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00044 0.00411 0.00158 -0.00701 -0.00399 67 3PX -0.00007 0.00003 -0.00004 -0.00148 -0.00018 68 3PY 0.00007 -0.00006 0.00009 0.00263 0.00366 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00066 -0.00791 -0.00325 0.00042 -0.00017 71 4YY 0.00067 -0.00779 -0.00325 0.00041 -0.00001 72 4ZZ 0.00072 -0.00781 -0.00316 0.00044 0.00040 73 4XY 0.00004 -0.00013 -0.00004 0.00005 0.00026 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 8 H 1S -0.00001 0.00020 0.00010 -0.00018 -0.00011 77 2S -0.00002 -0.00039 -0.00023 -0.00013 0.00042 78 3PX 0.00001 -0.00005 -0.00001 -0.00001 -0.00012 79 3PY -0.00002 0.00008 0.00002 -0.00002 -0.00040 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S 0.98694 0.04983 0.09327 -0.00014 0.00019 82 2S 0.03463 0.00178 0.00334 0.00066 0.00065 83 2PX 0.00045 0.00002 0.00003 -0.00030 -0.00011 84 2PY 0.00002 0.00000 0.00000 -0.00018 0.00006 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S 0.00441 0.00018 0.00031 -0.00583 -0.00566 87 3PX -0.00005 0.00006 0.00013 0.00372 0.00211 88 3PY 0.00000 -0.00002 0.00002 0.00211 -0.00071 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX -0.00834 -0.00045 -0.00086 -0.00011 0.00042 91 4YY -0.00860 -0.00044 -0.00084 0.00024 0.00041 92 4ZZ -0.00841 -0.00041 -0.00076 0.00049 0.00033 93 4XY 0.00001 0.00003 -0.00001 0.00020 -0.00009 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S 0.00022 0.00002 0.00004 -0.00016 -0.00014 97 2S -0.00043 -0.00006 -0.00012 0.00032 -0.00023 98 3PX 0.00010 0.00000 -0.00001 -0.00023 0.00005 99 3PY 0.00000 -0.00001 0.00000 -0.00035 0.00014 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S -0.06727 -0.37966 0.91464 -0.00016 -0.00009 102 2S -0.00231 -0.01327 0.03213 0.00065 0.00051 103 2PX 0.00002 0.00009 -0.00019 0.00029 -0.00009 104 2PY 0.00004 0.00016 -0.00036 0.00021 0.00031 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S -0.00037 -0.00177 0.00404 -0.00573 -0.00450 107 3PX -0.00006 -0.00004 -0.00001 -0.00341 0.00096 108 3PY -0.00008 -0.00011 -0.00002 -0.00256 -0.00373 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00054 0.00328 -0.00793 0.00028 -0.00007 111 4YY 0.00055 0.00317 -0.00781 -0.00020 0.00020 112 4ZZ 0.00060 0.00326 -0.00778 0.00050 0.00037 113 4XY -0.00004 -0.00005 0.00011 -0.00005 -0.00027 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 -0.00007 0.00021 -0.00015 -0.00012 117 2S -0.00003 0.00011 -0.00044 0.00036 0.00023 118 3PX 0.00001 0.00003 -0.00004 0.00041 -0.00032 119 3PY 0.00002 0.00005 -0.00007 0.00009 0.00037 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74678 -0.88857 -0.83518 -0.83515 -0.55138 1 1 B 1S 0.97317 -0.06920 -0.02406 0.04807 0.03778 2 2S 0.05547 0.09789 0.03615 -0.07222 -0.06505 3 2PX -0.00090 -0.03088 0.09724 0.07079 0.05224 4 2PY -0.00168 -0.05865 -0.07274 0.00555 0.09896 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 6 3S -0.01074 0.01730 0.00055 -0.00106 -0.04678 7 3PX 0.00008 0.00614 -0.00477 -0.01244 0.01256 8 3PY 0.00031 0.01164 0.01226 -0.01291 0.02381 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00847 0.01158 -0.01162 -0.01610 0.00411 11 4YY -0.00875 0.00577 0.01649 0.00636 -0.01095 12 4ZZ -0.01004 -0.00995 -0.00310 0.00618 0.00479 13 4XY -0.00030 -0.00491 -0.01527 -0.00057 -0.01270 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00079 0.01313 0.00612 -0.01222 0.01443 17 2S 0.00139 -0.00098 -0.00090 0.00179 0.00444 18 3PX -0.00006 -0.00084 0.00090 0.00156 -0.00102 19 3PY -0.00013 -0.00160 -0.00155 0.00132 -0.00194 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S -0.18298 -0.06918 0.05368 -0.00320 0.03775 22 2S -0.01036 0.09785 -0.08064 0.00481 -0.06500 23 2PX -0.00004 0.06623 -0.04204 0.00765 -0.11178 24 2PY -0.00008 0.00254 -0.00958 -0.13366 -0.00434 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 26 3S 0.00316 0.01730 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0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 111 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 112 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00010 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11 N 1S 2.06025 102 2S -0.02568 0.38288 103 2PX 0.00000 0.00000 0.54004 104 2PY 0.00000 0.00000 0.00000 0.50427 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.57228 106 3S -0.03114 0.30354 0.00000 0.00000 0.00000 107 3PX 0.00000 0.00000 0.11668 0.00000 0.00000 108 3PY 0.00000 0.00000 0.00000 0.11285 0.00000 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.22455 110 4XX -0.00076 -0.00305 0.00000 0.00000 0.00000 111 4YY -0.00073 -0.00334 0.00000 0.00000 0.00000 112 4ZZ -0.00055 -0.00793 0.00000 0.00000 0.00000 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S -0.00193 0.02939 0.02093 0.07524 0.00000 117 2S -0.00033 0.00213 0.00814 0.02929 0.00000 118 3PX -0.00010 0.00117 0.00038 0.00266 0.00000 119 3PY -0.00035 0.00420 0.00266 0.00143 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00275 106 107 108 109 110 106 3S 0.41245 107 3PX 0.00000 0.09669 108 3PY 0.00000 0.00000 0.09573 109 3PZ 0.00000 0.00000 0.00000 0.32852 110 4XX -0.00350 0.00000 0.00000 0.00000 0.00051 111 4YY -0.00315 0.00000 0.00000 0.00000 -0.00002 112 4ZZ -0.00826 0.00000 0.00000 0.00000 0.00010 113 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.04686 0.01549 0.05571 0.00000 -0.00083 117 2S 0.00343 0.00989 0.03558 0.00000 -0.00064 118 3PX 0.00078 0.00077 0.00065 0.00000 0.00000 119 3PY 0.00279 0.00065 0.00001 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.00334 0.00000 111 112 113 114 115 111 4YY 0.00062 112 4ZZ 0.00005 0.00060 113 4XY 0.00000 0.00000 0.00061 114 4XZ 0.00000 0.00000 0.00000 0.00010 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 116 12 H 1S 0.00217 -0.00103 0.00194 0.00000 0.00000 117 2S 0.00184 -0.00096 0.00026 0.00000 0.00000 118 3PX -0.00003 -0.00002 -0.00001 0.00000 0.00000 119 3PY 0.00002 -0.00008 0.00004 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00002 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07938 0.07783 118 3PX 0.00000 0.00000 0.00067 119 3PY 0.00000 0.00000 0.00000 0.00095 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54677 3 2PX 0.60986 4 2PY 0.63596 5 2PZ 0.25167 6 3S 0.24547 7 3PX 0.05667 8 3PY 0.10180 9 3PZ 0.16725 10 4XX 0.02934 11 4YY 0.02560 12 4ZZ -0.02133 13 4XY 0.03009 14 4XZ 0.01397 15 4YZ 0.00785 16 2 H 1S 0.52869 17 2S 0.55203 18 3PX 0.00145 19 3PY 0.00410 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54676 23 2PX 0.64592 24 2PY 0.59986 25 2PZ 0.25164 26 3S 0.24555 27 3PX 0.11904 28 3PY 0.03943 29 3PZ 0.16730 30 4XX 0.02270 31 4YY 0.02928 32 4ZZ -0.02133 33 4XY 0.03305 34 4XZ 0.00551 35 4YZ 0.01630 36 4 H 1S 0.52869 37 2S 0.55198 38 3PX 0.00512 39 3PY 0.00043 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54677 43 2PX 0.61290 44 2PY 0.63288 45 2PZ 0.25165 46 3S 0.24548 47 3PX 0.06194 48 3PY 0.09650 49 3PZ 0.16722 50 4XX 0.02919 51 4YY 0.02633 52 4ZZ -0.02133 53 4XY 0.02951 54 4XZ 0.01325 55 4YZ 0.00857 56 6 H 1S 0.52869 57 2S 0.55200 58 3PX 0.00176 59 3PY 0.00379 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77180 63 2PX 0.86458 64 2PY 0.82970 65 2PZ 0.86381 66 3S 0.79856 67 3PX 0.33947 68 3PY 0.34582 69 3PZ 0.68626 70 4XX -0.00523 71 4YY -0.00557 72 4ZZ -0.01870 73 4XY 0.00715 74 4XZ 0.00097 75 4YZ 0.00072 76 8 H 1S 0.52088 77 2S 0.20143 78 3PX 0.00835 79 3PY 0.01193 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77181 83 2PX 0.80693 84 2PY 0.88740 85 2PZ 0.86380 86 3S 0.79846 87 3PX 0.34993 88 3PY 0.33527 89 3PZ 0.68624 90 4XX -0.00373 91 4YY -0.00297 92 4ZZ -0.01870 93 4XY 0.00306 94 4XZ 0.00056 95 4YZ 0.00113 96 10 H 1S 0.52089 97 2S 0.20142 98 3PX 0.01427 99 3PY 0.00601 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77181 103 2PX 0.86989 104 2PY 0.82436 105 2PZ 0.86382 106 3S 0.79857 107 3PX 0.33848 108 3PY 0.34678 109 3PZ 0.68626 110 4XX -0.00485 111 4YY -0.00528 112 4ZZ -0.01870 113 4XY 0.00648 114 4XZ 0.00101 115 4YZ 0.00068 116 12 H 1S 0.52089 117 2S 0.20144 118 3PX 0.00780 119 3PY 0.01248 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477747 0.383116 -0.009020 0.002907 -0.009020 0.002909 2 H 0.383116 0.779675 0.002909 -0.000098 0.002910 -0.000098 3 B -0.009020 0.002909 3.477813 0.383125 -0.009031 0.002908 4 H 0.002907 -0.000098 0.383125 0.779582 0.002907 -0.000098 5 B -0.009020 0.002910 -0.009031 0.002907 3.477655 0.383121 6 H 0.002909 -0.000098 0.002908 -0.000098 0.383121 0.779618 7 N 0.460182 -0.037335 0.460210 -0.037315 -0.017036 -0.000062 8 H -0.030038 -0.003446 -0.030045 -0.003445 0.000832 0.000008 9 N 0.460232 -0.037339 -0.017051 -0.000062 0.460210 -0.037328 10 H -0.030060 -0.003446 0.000832 0.000008 -0.030035 -0.003444 11 N -0.017057 -0.000062 0.460196 -0.037328 0.460147 -0.037329 12 H 0.000833 0.000008 -0.030055 -0.003444 -0.030034 -0.003444 7 8 9 10 11 12 1 B 0.460182 -0.030038 0.460232 -0.030060 -0.017057 0.000833 2 H -0.037335 -0.003446 -0.037339 -0.003446 -0.000062 0.000008 3 B 0.460210 -0.030045 -0.017051 0.000832 0.460196 -0.030055 4 H -0.037315 -0.003445 -0.000062 0.000008 -0.037328 -0.003444 5 B -0.017036 0.000832 0.460210 -0.030035 0.460147 -0.030034 6 H -0.000062 0.000008 -0.037328 -0.003444 -0.037329 -0.003444 7 N 6.334894 0.356225 -0.026615 0.002241 -0.026654 0.002242 8 H 0.356225 0.455234 0.002241 -0.000107 0.002243 -0.000108 9 N -0.026615 0.002241 6.334683 0.356225 -0.026594 0.002240 10 H 0.002241 -0.000107 0.356225 0.455234 0.002241 -0.000107 11 N -0.026654 0.002243 -0.026594 0.002241 6.334952 0.356208 12 H 0.002242 -0.000108 0.002240 -0.000107 0.356208 0.455265 Mulliken atomic charges: 1 1 B 0.307269 2 H -0.086792 3 B 0.307208 4 H -0.086739 5 B 0.307375 6 H -0.086760 7 N -0.470977 8 H 0.250406 9 N -0.470843 10 H 0.250420 11 N -0.470963 12 H 0.250397 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220476 3 B 0.220469 5 B 0.220615 7 N -0.220571 9 N -0.220423 11 N -0.220566 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0001 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2447 YY= -33.2472 ZZ= -36.8212 XY= 0.0003 XZ= -0.0004 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1905 ZZ= -2.3835 XY= 0.0003 XZ= -0.0004 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3048 YYY= -1.6509 ZZZ= -0.0003 XYY= -14.3025 XXY= 1.6533 XXZ= -0.0006 XZZ= 0.0008 YZZ= -0.0001 YYZ= 0.0003 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8872 YYYY= -303.8560 ZZZZ= -36.6047 XXXY= 0.0085 XXXZ= 0.0011 YYYX= -0.0046 YYYZ= 0.0014 ZZZX= -0.0001 ZZZY= 0.0002 XXYY= -101.2915 XXZZ= -61.7579 YYZZ= -61.7491 XXYZ= 0.0008 YYXZ= -0.0023 ZZXY= -0.0001 N-N= 1.977512598300D+02 E-N=-9.595047347669D+02 KE= 2.403803571075D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315475 21.954807 2 O -14.315464 21.954818 3 O -14.315461 21.954782 4 O -6.746814 10.795828 5 O -6.746797 10.795448 6 O -6.746784 10.795222 7 O -0.888567 1.825041 8 O -0.835184 1.979281 9 O -0.835153 1.979267 10 O -0.551381 1.276547 11 O -0.524571 1.473246 12 O -0.524545 1.473262 13 O -0.434070 1.481386 14 O -0.434026 1.481491 15 O -0.432017 1.596654 16 O -0.386434 0.902723 17 O -0.361342 1.143119 18 O -0.319924 1.188144 19 O -0.319899 1.188168 20 O -0.275951 1.475438 21 O -0.275921 1.475507 22 V 0.024219 1.052962 23 V 0.024237 1.052973 24 V 0.089513 1.039862 25 V 0.118245 1.085548 26 V 0.118253 1.085513 27 V 0.124978 1.392503 28 V 0.168993 1.091971 29 V 0.196414 1.111590 30 V 0.196424 1.111685 31 V 0.242535 0.752645 32 V 0.271826 1.069741 33 V 0.271836 1.069710 34 V 0.286971 1.027234 35 V 0.345591 1.607656 36 V 0.345616 1.608009 37 V 0.421066 1.588791 38 V 0.455044 1.253663 39 V 0.455062 1.253790 40 V 0.479074 1.517037 41 V 0.479117 1.516971 42 V 0.500908 1.391764 43 V 0.553080 2.133251 44 V 0.553102 2.133592 45 V 0.636852 3.007551 46 V 0.670190 2.914012 47 V 0.763846 2.072919 48 V 0.763940 2.072568 49 V 0.790170 2.857689 50 V 0.790179 2.857717 51 V 0.837994 2.552745 52 V 0.838016 2.552950 53 V 0.874196 1.926777 54 V 0.880306 2.876429 55 V 0.884990 2.846927 56 V 0.889072 2.602142 57 V 0.889083 2.602185 58 V 1.020878 2.261622 59 V 1.072120 2.406817 60 V 1.072172 2.407052 61 V 1.093470 2.039211 62 V 1.110892 2.632525 63 V 1.128941 2.032454 64 V 1.209615 2.101161 65 V 1.209681 2.101217 66 V 1.247119 2.313095 67 V 1.247150 2.313161 68 V 1.308493 2.291440 69 V 1.308527 2.291429 70 V 1.310303 2.176747 71 V 1.421661 2.745544 72 V 1.421747 2.745573 73 V 1.498482 2.514508 74 V 1.662768 3.325441 75 V 1.744790 3.158977 76 V 1.744802 3.159178 77 V 1.802638 3.024070 78 V 1.802739 3.023797 79 V 1.847986 2.818061 80 V 1.848069 2.818137 81 V 1.914055 2.886509 82 V 1.932741 3.310601 83 V 1.932847 3.310827 84 V 1.989088 3.270401 85 V 2.148718 3.311250 86 V 2.148793 3.311295 87 V 2.299271 3.603851 88 V 2.325034 3.123930 89 V 2.330729 3.547980 90 V 2.330799 3.548067 91 V 2.347167 3.141026 92 V 2.347187 3.141039 93 V 2.356646 3.796516 94 V 2.376957 3.711852 95 V 2.377010 3.711882 96 V 2.441105 3.419832 97 V 2.472592 3.627533 98 V 2.496050 3.783793 99 V 2.496127 3.783619 100 V 2.598366 3.553950 101 V 2.598398 3.554005 102 V 2.711220 4.140700 103 V 2.711292 4.140629 104 V 2.735307 3.729426 105 V 2.900382 4.503289 106 V 2.900472 4.501744 107 V 2.901313 4.659717 108 V 3.113357 4.564297 109 V 3.148000 4.608504 110 V 3.148051 4.608570 111 V 3.152249 5.005689 112 V 3.442085 5.692516 113 V 3.442191 5.693117 114 V 3.565791 6.696803 115 V 3.629219 7.638348 116 V 3.629271 7.638453 117 V 4.020454 7.867769 118 V 4.166249 9.795213 119 V 4.166357 9.795278 120 V 4.313107 8.871005 Total kinetic energy from orbitals= 2.403803571075D+02 ******************************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 Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99917 -6.65181 2 B 1 S Val( 2S) 0.62932 0.07004 3 B 1 S Ryd( 3S) 0.00092 0.77061 4 B 1 S Ryd( 4S) 0.00018 3.13986 5 B 1 px Val( 2p) 0.54018 0.19338 6 B 1 px Ryd( 3p) 0.00451 0.48681 7 B 1 py Val( 2p) 0.69899 0.19781 8 B 1 py Ryd( 3p) 0.00360 0.58433 9 B 1 pz Val( 2p) 0.37019 0.01427 10 B 1 pz Ryd( 3p) 0.00048 0.44325 11 B 1 dxy Ryd( 3d) 0.00154 2.18462 12 B 1 dxz Ryd( 3d) 0.00104 1.56417 13 B 1 dyz Ryd( 3d) 0.00070 1.52355 14 B 1 dx2y2 Ryd( 3d) 0.00173 2.10235 15 B 1 dz2 Ryd( 3d) 0.00050 1.90435 16 H 2 S Val( 1S) 1.07586 0.00992 17 H 2 S Ryd( 2S) 0.00025 0.73753 18 H 2 px Ryd( 2p) 0.00010 2.52203 19 H 2 py Ryd( 2p) 0.00033 2.84040 20 H 2 pz Ryd( 2p) 0.00001 2.22592 21 B 3 S Cor( 1S) 1.99917 -6.65183 22 B 3 S Val( 2S) 0.62938 0.07000 23 B 3 S Ryd( 3S) 0.00092 0.77038 24 B 3 S Ryd( 4S) 0.00018 3.14008 25 B 3 px Val( 2p) 0.75972 0.19953 26 B 3 px Ryd( 3p) 0.00325 0.62151 27 B 3 py Val( 2p) 0.47942 0.19163 28 B 3 py Ryd( 3p) 0.00486 0.44948 29 B 3 pz Val( 2p) 0.37019 0.01426 30 B 3 pz Ryd( 3p) 0.00048 0.44317 31 B 3 dxy Ryd( 3d) 0.00190 2.03102 32 B 3 dxz Ryd( 3d) 0.00057 1.50804 33 B 3 dyz Ryd( 3d) 0.00117 1.57966 34 B 3 dx2y2 Ryd( 3d) 0.00137 2.25576 35 B 3 dz2 Ryd( 3d) 0.00050 1.90430 36 H 4 S Val( 1S) 1.07584 0.00991 37 H 4 S Ryd( 2S) 0.00025 0.73749 38 H 4 px Ryd( 2p) 0.00042 2.96216 39 H 4 py Ryd( 2p) 0.00001 2.40022 40 H 4 pz Ryd( 2p) 0.00001 2.22590 41 B 5 S Cor( 1S) 1.99917 -6.65185 42 B 5 S Val( 2S) 0.62938 0.06999 43 B 5 S Ryd( 3S) 0.00092 0.77029 44 B 5 S Ryd( 4S) 0.00018 3.14027 45 B 5 px Val( 2p) 0.55880 0.19387 46 B 5 px Ryd( 3p) 0.00440 0.49827 47 B 5 py Val( 2p) 0.68033 0.19727 48 B 5 py Ryd( 3p) 0.00371 0.57288 49 B 5 pz Val( 2p) 0.37015 0.01426 50 B 5 pz Ryd( 3p) 0.00048 0.44325 51 B 5 dxy Ryd( 3d) 0.00147 2.21457 52 B 5 dxz Ryd( 3d) 0.00100 1.55936 53 B 5 dyz Ryd( 3d) 0.00074 1.52829 54 B 5 dx2y2 Ryd( 3d) 0.00180 2.07213 55 B 5 dz2 Ryd( 3d) 0.00050 1.90431 56 H 6 S Val( 1S) 1.07584 0.00991 57 H 6 S Ryd( 2S) 0.00025 0.73752 58 H 6 px Ryd( 2p) 0.00012 2.55938 59 H 6 py Ryd( 2p) 0.00030 2.80300 60 H 6 pz Ryd( 2p) 0.00001 2.22590 61 N 7 S Cor( 1S) 1.99943 -14.13061 62 N 7 S Val( 2S) 1.38319 -0.58957 63 N 7 S Ryd( 3S) 0.00034 1.59082 64 N 7 S Ryd( 4S) 0.00002 3.78953 65 N 7 px Val( 2p) 1.56896 -0.26512 66 N 7 px Ryd( 3p) 0.00135 1.19040 67 N 7 py Val( 2p) 1.51901 -0.23991 68 N 7 py Ryd( 3p) 0.00197 1.24515 69 N 7 pz Val( 2p) 1.62703 -0.22314 70 N 7 pz Ryd( 3p) 0.00005 0.82006 71 N 7 dxy Ryd( 3d) 0.00035 2.69608 72 N 7 dxz Ryd( 3d) 0.00005 1.97218 73 N 7 dyz Ryd( 3d) 0.00006 1.95519 74 N 7 dx2y2 Ryd( 3d) 0.00019 2.57723 75 N 7 dz2 Ryd( 3d) 0.00040 2.36146 76 H 8 S Val( 1S) 0.56571 0.16535 77 H 8 S Ryd( 2S) 0.00101 0.62894 78 H 8 px Ryd( 2p) 0.00040 2.67592 79 H 8 py Ryd( 2p) 0.00048 2.92766 80 H 8 pz Ryd( 2p) 0.00039 2.26814 81 N 9 S Cor( 1S) 1.99943 -14.13060 82 N 9 S Val( 2S) 1.38317 -0.58959 83 N 9 S Ryd( 3S) 0.00034 1.59090 84 N 9 S Ryd( 4S) 0.00002 3.78955 85 N 9 px Val( 2p) 1.48641 -0.22347 86 N 9 px Ryd( 3p) 0.00237 1.28097 87 N 9 py Val( 2p) 1.60160 -0.28162 88 N 9 py Ryd( 3p) 0.00094 1.15467 89 N 9 pz Val( 2p) 1.62701 -0.22316 90 N 9 pz Ryd( 3p) 0.00005 0.82007 91 N 9 dxy Ryd( 3d) 0.00014 2.54294 92 N 9 dxz Ryd( 3d) 0.00007 1.94412 93 N 9 dyz Ryd( 3d) 0.00004 1.98328 94 N 9 dx2y2 Ryd( 3d) 0.00039 2.73043 95 N 9 dz2 Ryd( 3d) 0.00040 2.36151 96 H 10 S Val( 1S) 0.56570 0.16535 97 H 10 S Ryd( 2S) 0.00101 0.62891 98 H 10 px Ryd( 2p) 0.00053 3.09205 99 H 10 py Ryd( 2p) 0.00035 2.51153 100 H 10 pz Ryd( 2p) 0.00039 2.26813 101 N 11 S Cor( 1S) 1.99943 -14.13061 102 N 11 S Val( 2S) 1.38321 -0.58958 103 N 11 S Ryd( 3S) 0.00034 1.59074 104 N 11 S Ryd( 4S) 0.00002 3.78953 105 N 11 px Val( 2p) 1.57660 -0.26899 106 N 11 px Ryd( 3p) 0.00125 1.18208 107 N 11 py Val( 2p) 1.51135 -0.23603 108 N 11 py Ryd( 3p) 0.00206 1.25345 109 N 11 pz Val( 2p) 1.62704 -0.22314 110 N 11 pz Ryd( 3p) 0.00005 0.82006 111 N 11 dxy Ryd( 3d) 0.00031 2.67103 112 N 11 dxz Ryd( 3d) 0.00005 1.97478 113 N 11 dyz Ryd( 3d) 0.00006 1.95256 114 N 11 dx2y2 Ryd( 3d) 0.00022 2.60223 115 N 11 dz2 Ryd( 3d) 0.00040 2.36143 116 H 12 S Val( 1S) 0.56572 0.16534 117 H 12 S Ryd( 2S) 0.00101 0.62896 118 H 12 px Ryd( 2p) 0.00039 2.63739 119 H 12 py Ryd( 2p) 0.00049 2.96620 120 H 12 pz Ryd( 2p) 0.00039 2.26813 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.74693 1.99917 2.23868 0.01521 4.25307 H 2 -0.07655 0.00000 1.07586 0.00069 1.07655 B 3 0.74691 1.99917 2.23871 0.01521 4.25309 H 4 -0.07653 0.00000 1.07584 0.00069 1.07653 B 5 0.74696 1.99917 2.23866 0.01521 4.25304 H 6 -0.07653 0.00000 1.07584 0.00069 1.07653 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 H 8 0.43200 0.00000 0.56571 0.00228 0.56800 N 9 -1.10240 1.99943 6.09819 0.00478 8.10240 H 10 0.43201 0.00000 0.56570 0.00228 0.56799 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 H 12 0.43199 0.00000 0.56572 0.00228 0.56801 ======================================================================= * Total * 0.00000 11.99579 29.93530 0.06890 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93530 ( 99.7843% of 30) Natural Minimal Basis 41.93110 ( 99.8359% of 42) Natural Rydberg Basis 0.06890 ( 0.1641% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 2 1S( 1.08) B 3 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 4 1S( 1.08) B 5 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.72) H 8 1S( 0.57) N 9 [core]2S( 1.38)2p( 4.72) H 10 1S( 0.57) N 11 [core]2S( 1.38)2p( 4.71) H 12 1S( 0.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 2(2) 1.90 40.69812 1.30188 6 12 0 3 3 3 0.03 3(1) 1.80 41.27963 0.72037 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28383 ( 97.613% of 30) ================== ============================ Total Lewis 41.27963 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67711 ( 1.612% of 42) Rydberg non-Lewis 0.04326 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72037 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98669) BD ( 1) B 1 - H 2 ( 45.97%) 0.6780* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0007 0.6119 0.0129 -0.0016 0.3684 -0.0126 0.6987 -0.0238 0.0001 0.0000 0.0195 0.0000 0.0000 -0.0133 -0.0098 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0089 -0.0170 0.0000 2. (1.98437) BD ( 1) B 1 - N 7 ( 23.53%) 0.4851* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.8238 -0.0467 -0.0540 0.0342 -0.0001 0.0000 0.0091 0.0000 0.0000 0.0443 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7784 -0.0086 0.0907 0.0134 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 -0.0085 3. (1.98437) BD ( 1) B 1 - N 9 ( 23.53%) 0.4851* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.4208 0.0546 -0.7103 -0.0192 0.0000 0.0000 -0.0380 0.0000 0.0000 -0.0245 -0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.3648 0.0159 0.6936 0.0005 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0039 -0.0085 4. (1.82090) BD ( 2) B 1 - N 9 ( 11.79%) 0.3433* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0242 -0.0564 0.0000 0.0000 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0046 0.0003 0.0000 0.0000 5. (1.98670) BD ( 1) B 3 - H 4 ( 45.97%) 0.6780* B 3 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7893 0.0269 -0.0303 0.0010 0.0001 0.0000 0.0018 0.0000 0.0000 0.0235 -0.0098 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0192 0.0007 0.0000 6. (1.98437) BD ( 1) B 3 - N 7 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.4048 -0.0107 0.7196 0.0569 -0.0001 0.0000 0.0402 0.0000 0.0000 -0.0207 -0.0206 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.4184 -0.0084 -0.6626 0.0135 -0.0001 0.0000 0.0064 0.0000 0.0000 -0.0033 -0.0085 7. (1.82090) BD ( 2) B 3 - N 7 ( 11.79%) 0.3433* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 0.0368 0.0492 0.0000 0.0000 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 0.0020 -0.0042 0.0000 0.0000 8. (1.98437) BD ( 1) B 3 - N 11 ( 23.53%) 0.4851* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4587 0.0063 0.6865 0.0575 0.0000 0.0000 0.0429 0.0000 0.0000 0.0143 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 0.4678 0.0073 -0.6287 0.0141 0.0000 0.0000 0.0068 0.0000 0.0000 0.0022 0.0085 9. (1.98670) BD ( 1) B 5 - H 6 ( 45.97%) 0.6780* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.4208 -0.0143 -0.6685 0.0228 0.0001 0.0000 -0.0213 0.0000 0.0000 -0.0102 -0.0098 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0102 0.0162 0.0000 10. (1.98437) BD ( 1) B 5 - N 9 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.3652 -0.0530 -0.7404 -0.0233 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0300 0.0206 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.3105 -0.0159 0.7195 -0.0007 0.0001 0.0000 -0.0054 0.0000 0.0000 0.0048 0.0085 11. (1.98437) BD ( 1) B 5 - N 11 ( 23.53%) 0.4851* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.8256 -0.0439 -0.0092 -0.0377 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0452 -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 0.7831 -0.0075 -0.0310 -0.0140 -0.0001 0.0000 -0.0004 0.0000 0.0000 0.0072 -0.0085 12. (1.82088) BD ( 2) B 5 - N 11 ( 11.79%) 0.3433* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9976 -0.0314 0.0000 -0.0610 0.0073 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 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0026 0.0038 0.0000 0.0000 13. (1.98494) BD ( 1) N 7 - H 8 ( 71.92%) 0.8481* N 7 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 -0.4679 -0.0070 0.7432 0.0110 0.0001 0.0000 -0.0110 0.0000 0.0000 -0.0053 -0.0119 ( 28.08%) 0.5299* H 8 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0157 -0.0250 0.0000 14. (1.98494) BD ( 1) N 9 - H 10 ( 71.92%) 0.8481* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.8776 0.0130 0.0338 0.0005 0.0000 0.0000 0.0009 0.0000 0.0000 0.0121 -0.0119 ( 28.08%) 0.5299* H 10 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0295 -0.0011 0.0000 15. (1.98494) BD ( 1) N 11 - H 12 ( 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 0.4096 0.0061 0.7768 0.0115 0.0000 0.0000 -0.0100 0.0000 0.0000 0.0069 0.0119 ( 28.08%) 0.5299* H 12 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0138 -0.0261 0.0000 16. (1.99917) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 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 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99917) CR ( 1) B 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 7 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 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00332) RY*( 1) B 1 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0134 0.0300 -0.0188 -0.4171 -0.0357 -0.7909 0.0000 -0.0001 0.3648 -0.0001 0.0001 -0.2498 -0.0480 23. (0.00273) RY*( 2) B 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 -0.0001 0.0001 -0.0724 0.8815 0.0382 -0.4649 0.0000 0.0001 -0.0076 0.0002 -0.0001 -0.0111 0.0000 24. (0.00202) RY*( 3) B 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0476 0.0159 0.0000 0.8791 -0.4740 -0.0001 0.0000 25. (0.00072) RY*( 4) B 1 s( 86.72%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0055 -0.0139 0.0800 -0.0263 0.1516 0.0000 0.0000 0.2632 0.0000 0.0000 -0.1799 0.0305 26. (0.00042) RY*( 5) B 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 -0.0510 -0.0160 0.0269 0.0086 0.0000 0.0001 -0.5637 -0.0001 0.0001 -0.8237 0.0001 27. (0.00021) RY*( 6) B 1 s( 86.73%)p 0.02( 1.83%)d 0.13( 11.43%) 0.0000 -0.0031 0.1349 0.9215 0.0036 -0.0631 0.0068 -0.1195 0.0000 0.0005 -0.2788 -0.0001 -0.0002 0.1908 0.0138 28. (0.00012) RY*( 7) B 1 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0001 0.0005 0.0000 0.0001 0.0000 0.0000 -0.0025 -0.7953 -0.0001 0.2987 0.5275 0.0000 0.0000 29. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 30. (0.00000) RY*( 9) B 1 s( 26.28%)p 0.57( 15.00%)d 2.23( 58.73%) 31. (0.00001) RY*(10) B 1 s( 0.19%)p 1.18( 0.22%)d99.99( 99.59%) 32. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0163 0.0309 0.0000 33. (0.00001) RY*( 2) H 2 s( 0.03%)p99.99( 99.97%) 34. (0.00001) RY*( 3) H 2 s( 0.12%)p99.99( 99.88%) 35. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 36. (0.00332) RY*( 1) B 3 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0135 0.0300 0.0403 0.8934 0.0016 0.0341 0.0000 -0.0001 0.0338 0.0000 0.0001 0.4410 -0.0480 37. (0.00273) RY*( 2) B 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0032 -0.0381 -0.0818 0.9958 0.0000 -0.0001 0.0135 0.0000 0.0003 -0.0010 0.0000 38. (0.00202) RY*( 3) B 3 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 -0.0476 0.0160 0.0001 -0.0289 0.9983 0.0000 0.0000 39. (0.00072) RY*( 4) B 3 s( 86.71%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0145 0.9311 0.0053 0.0297 -0.1714 0.0011 -0.0065 0.0000 0.0001 0.0246 0.0000 0.0000 0.3179 0.0305 40. (0.00042) RY*( 5) B 3 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0002 -0.0022 -0.0007 0.0576 0.0183 0.0000 0.0001 -0.9952 0.0000 0.0001 0.0763 0.0001 41. (0.00021) RY*( 6) B 3 s( 86.73%)p 0.02( 1.84%)d 0.13( 11.43%) 0.0000 -0.0031 0.1352 0.9214 -0.0077 0.1351 -0.0003 0.0052 0.0000 0.0004 -0.0256 0.0002 0.0000 -0.3369 0.0136 42. (0.00012) RY*( 7) B 3 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0001 0.0005 0.0000 -0.0001 0.0000 -0.0001 -0.0025 -0.7954 -0.0001 -0.6061 -0.0049 -0.0001 0.0000 43. (0.00000) RY*( 8) B 3 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 44. (0.00000) RY*( 9) B 3 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 45. (0.00001) RY*(10) B 3 s( 0.18%)p 1.48( 0.26%)d99.99( 99.56%) 46. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0349 -0.0013 0.0000 47. (0.00001) RY*( 2) H 4 s( 0.16%)p99.99( 99.84%) 48. (0.00001) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 49. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 50. (0.00332) RY*( 1) B 5 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0214 -0.4773 0.0342 0.7561 0.0000 -0.0001 -0.3987 0.0000 0.0000 -0.1912 -0.0480 51. (0.00273) RY*( 2) B 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0693 -0.8428 0.0436 -0.5318 0.0000 0.0000 -0.0054 -0.0002 -0.0001 0.0122 0.0000 52. (0.00202) RY*( 3) B 5 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0476 -0.0165 0.0000 0.8501 0.5242 0.0000 0.0000 53. (0.00072) RY*( 4) B 5 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0158 0.0914 0.0252 -0.1448 0.0000 -0.0001 -0.2876 0.0000 0.0000 -0.1377 0.0305 54. (0.00042) RY*( 5) B 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 -0.0488 -0.0153 -0.0307 -0.0097 0.0000 0.0000 0.4315 0.0000 0.0000 -0.9001 -0.0001 55. (0.00021) RY*( 6) B 5 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0041 -0.0722 -0.0065 0.1146 0.0000 0.0013 0.3048 -0.0003 0.0005 0.1461 0.0137 56. (0.00012) RY*( 7) B 5 s( 0.00%)p 1.00( 63.24%)d 0.58( 36.76%) 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0001 -0.0025 -0.7952 0.0004 0.3071 -0.5227 0.0002 -0.0001 57. (0.00000) RY*( 8) B 5 s( 0.00%)p 1.00( 36.88%)d 1.71( 63.12%) 58. (0.00000) RY*( 9) B 5 s( 26.29%)p 0.57( 14.99%)d 2.23( 58.72%) 59. (0.00001) RY*(10) B 5 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 60. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0186 -0.0295 0.0000 61. (0.00001) RY*( 2) H 6 s( 0.05%)p99.99( 99.95%) 62. (0.00001) RY*( 3) H 6 s( 0.11%)p99.99( 99.89%) 63. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 64. (0.00156) RY*( 1) N 7 s( 0.71%)p99.99( 92.49%)d 9.51( 6.80%) 0.0000 -0.0249 0.0787 -0.0183 -0.0021 -0.5121 0.0033 0.8140 0.0000 0.0002 0.2351 0.0000 0.0000 0.1127 -0.0002 65. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0002 -0.0001 -0.0008 -0.8423 -0.0005 -0.5300 0.0000 0.0000 -0.0421 0.0000 0.0000 0.0883 0.0000 66. (0.00010) RY*( 3) N 7 s( 81.17%)p 0.00( 0.12%)d 0.23( 18.71%) 0.0000 -0.0044 0.8801 0.1927 -0.0027 -0.0181 0.0043 0.0290 0.0000 0.0001 -0.3418 -0.0001 0.0001 -0.1637 -0.2085 67. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 68. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 70. (0.00002) RY*( 7) N 7 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 71. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 72. (0.00001) RY*( 9) N 7 s( 13.26%)p 0.54( 7.22%)d 5.99( 79.51%) 73. (0.00001) RY*(10) N 7 s( 5.25%)p 0.01( 0.03%)d18.03( 94.71%) 74. (0.00102) RY*( 1) H 8 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0636 0.1012 -0.0001 75. (0.00039) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0001 -0.0001 1.0000 76. (0.00035) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8463 0.5327 0.0000 77. (0.00001) RY*( 4) H 8 s( 1.52%)p64.94( 98.48%) 78. (0.00156) RY*( 1) N 9 s( 0.71%)p99.99( 92.49%)d 9.53( 6.80%) 0.0000 -0.0249 0.0786 -0.0182 0.0039 0.9610 0.0002 0.0370 0.0000 0.0002 -0.0200 0.0000 0.0000 -0.2600 -0.0002 79. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0001 0.0000 -0.0383 0.0009 0.9945 0.0000 0.0000 0.0975 0.0000 0.0000 -0.0074 0.0000 80. (0.00010) RY*( 3) N 9 s( 81.18%)p 0.00( 0.12%)d 0.23( 18.70%) 0.0000 -0.0044 0.8802 0.1926 0.0051 0.0342 0.0002 0.0013 0.0000 0.0002 0.0292 0.0002 0.0000 0.3778 -0.2084 81. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.03%)d 0.72( 41.97%) 82. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 84. (0.00002) RY*( 7) N 9 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 85. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.97%)d 1.38( 58.03%) 86. (0.00001) RY*( 9) N 9 s( 13.21%)p 0.55( 7.21%)d 6.02( 79.58%) 87. (0.00001) RY*(10) N 9 s( 5.30%)p 0.01( 0.04%)d17.84( 94.66%) 88. (0.00102) RY*( 1) H 10 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1195 0.0041 0.0000 89. (0.00039) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 1.0000 90. (0.00035) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 -0.0385 0.9993 0.0001 91. (0.00001) RY*( 4) H 10 s( 1.52%)p64.97( 98.48%) 92. (0.00156) RY*( 1) N 11 s( 0.71%)p99.99( 92.49%)d 9.52( 6.79%) 0.0000 -0.0249 0.0786 -0.0183 -0.0018 -0.4487 -0.0034 -0.8506 0.0000 0.0002 -0.2151 0.0000 0.0000 0.1473 -0.0002 93. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0008 -0.8802 0.0004 0.4644 0.0000 0.0000 0.0553 0.0000 0.0000 0.0807 0.0000 94. (0.00010) RY*( 3) N 11 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1930 -0.0024 -0.0159 -0.0045 -0.0304 0.0000 0.0002 0.3128 -0.0001 -0.0002 -0.2143 -0.2086 95. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 96. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 97. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 98. (0.00002) RY*( 7) N 11 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 99. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.93%)d 1.38( 58.07%) 100. (0.00001) RY*( 9) N 11 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 101. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.96( 94.69%) 102. (0.00102) RY*( 1) H 12 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.0555 -0.1059 0.0000 103. (0.00039) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 104. (0.00035) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 -0.8846 0.4664 0.0001 105. (0.00001) RY*( 4) H 12 s( 1.52%)p64.96( 98.48%) 106. (0.00615) BD*( 1) B 1 - H 2 ( 54.03%) 0.7351* B 1 s( 37.46%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0007 0.6119 0.0129 -0.0016 0.3684 -0.0126 0.6987 -0.0238 0.0001 0.0000 0.0195 0.0000 0.0000 -0.0133 -0.0098 ( 45.97%) -0.6780* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0089 -0.0170 0.0000 107. (0.01540) BD*( 1) B 1 - N 7 ( 76.47%) 0.8745* B 1 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.8238 -0.0467 -0.0540 0.0342 -0.0001 0.0000 0.0091 0.0000 0.0000 0.0443 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7784 -0.0086 0.0907 0.0134 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 -0.0085 108. (0.01540) BD*( 1) B 1 - N 9 ( 76.47%) 0.8745* B 1 s( 31.26%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.4208 0.0546 -0.7103 -0.0192 0.0000 0.0000 -0.0380 0.0000 0.0000 -0.0245 -0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.3648 0.0159 0.6936 0.0005 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0039 -0.0085 109. (0.17641) BD*( 2) B 1 - N 9 ( 88.21%) 0.9392* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.9976 -0.0315 0.0000 0.0242 -0.0564 0.0000 0.0000 ( 11.79%) -0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0046 0.0003 0.0000 0.0000 110. (0.00614) BD*( 1) B 3 - H 4 ( 54.03%) 0.7351* B 3 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.7893 0.0269 -0.0303 0.0010 0.0001 0.0000 0.0018 0.0000 0.0000 0.0235 -0.0098 ( 45.97%) -0.6780* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0192 0.0007 0.0000 111. (0.01540) BD*( 1) B 3 - N 7 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 0.4048 -0.0107 0.7196 0.0569 -0.0001 0.0000 0.0402 0.0000 0.0000 -0.0207 -0.0206 ( 23.53%) -0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6208 0.0043 -0.0001 -0.4184 -0.0084 -0.6626 0.0135 -0.0001 0.0000 0.0064 0.0000 0.0000 -0.0033 -0.0085 112. (0.17644) BD*( 2) B 3 - N 7 ( 88.21%) 0.9392* B 3 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.9976 -0.0315 0.0000 0.0368 0.0492 0.0000 0.0000 ( 11.79%) -0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0003 0.0000 0.0020 -0.0042 0.0000 0.0000 113. (0.01540) BD*( 1) B 3 - N 11 ( 76.47%) 0.8745* B 3 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.4587 0.0063 0.6865 0.0575 0.0000 0.0000 0.0429 0.0000 0.0000 0.0143 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 0.4678 0.0073 -0.6287 0.0141 0.0000 0.0000 0.0068 0.0000 0.0000 0.0022 0.0085 114. (0.00614) BD*( 1) B 5 - H 6 ( 54.03%) 0.7351* B 5 s( 37.47%)p 1.67( 62.47%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.4208 -0.0143 -0.6685 0.0228 0.0001 0.0000 -0.0213 0.0000 0.0000 -0.0102 -0.0098 ( 45.97%) -0.6780* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0102 0.0162 0.0000 115. (0.01540) BD*( 1) B 5 - N 9 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 -0.3652 -0.0530 -0.7404 -0.0233 0.0000 0.0000 -0.0338 0.0000 0.0000 0.0300 0.0206 ( 23.53%) -0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.3105 -0.0159 0.7195 -0.0007 0.0001 0.0000 -0.0054 0.0000 0.0000 0.0048 0.0085 116. (0.01539) BD*( 1) B 5 - N 11 ( 76.47%) 0.8745* B 5 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.8256 -0.0439 -0.0092 -0.0377 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0452 -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 0.7831 -0.0075 -0.0310 -0.0140 -0.0001 0.0000 -0.0004 0.0000 0.0000 0.0072 -0.0085 117. (0.17642) BD*( 2) B 5 - N 11 ( 88.21%) 0.9392* B 5 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9976 -0.0314 0.0000 -0.0610 0.0073 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 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0026 0.0038 0.0000 0.0000 118. (0.01234) BD*( 1) N 7 - H 8 ( 28.08%) 0.5299* N 7 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.4679 0.0070 -0.7432 -0.0110 -0.0001 0.0000 0.0110 0.0000 0.0000 0.0053 0.0119 ( 71.92%) -0.8481* H 8 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0157 0.0250 0.0000 119. (0.01234) BD*( 1) N 9 - H 10 ( 28.08%) 0.5299* N 9 s( 22.83%)p 3.38( 77.14%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.8776 -0.0130 -0.0338 -0.0005 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0121 0.0119 ( 71.92%) -0.8481* H 10 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0295 0.0011 0.0000 120. (0.01234) BD*( 1) N 11 - H 12 ( 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 -0.4096 -0.0061 -0.7768 -0.0115 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0069 -0.0119 ( 71.92%) -0.8481* H 12 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0138 0.0261 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - N 7 90.0 183.6 90.0 181.3 2.3 90.0 7.7 4.1 3. BD ( 1) B 1 - N 9 90.0 300.8 90.0 303.1 2.3 90.0 116.7 4.1 4. BD ( 2) B 1 - N 9 90.0 300.8 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) B 3 - N 7 90.0 60.8 90.0 63.1 2.3 90.0 236.7 4.1 7. BD ( 2) B 3 - N 7 90.0 60.8 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) B 3 - N 11 90.0 303.6 90.0 301.3 2.3 90.0 127.7 4.1 10. BD ( 1) B 5 - N 9 90.0 63.6 90.0 61.3 2.3 90.0 247.7 4.1 11. BD ( 1) B 5 - N 11 90.0 180.8 90.0 183.1 2.3 90.0 356.7 4.1 12. BD ( 2) B 5 - N 11 90.0 180.8 0.0 0.0 90.0 0.0 0.0 90.0 109. BD*( 2) B 1 - N 9 90.0 300.8 0.0 0.0 90.0 0.0 0.0 90.0 112. BD*( 2) B 3 - N 7 90.0 60.8 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 5 - N 11 90.0 180.8 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 64. RY*( 1) N 7 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 / 78. RY*( 1) N 9 0.70 1.88 0.032 1. BD ( 1) B 1 - H 2 /111. BD*( 1) B 3 - N 7 3.38 0.91 0.050 1. BD ( 1) B 1 - H 2 /115. BD*( 1) B 5 - N 9 3.39 0.91 0.050 2. BD ( 1) B 1 - N 7 / 37. RY*( 2) B 3 1.29 1.11 0.034 2. BD ( 1) B 1 - N 7 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 2. BD ( 1) B 1 - N 7 /111. BD*( 1) B 3 - N 7 5.01 1.19 0.069 2. BD ( 1) B 1 - N 7 /113. BD*( 1) B 3 - N 11 0.63 1.19 0.025 2. BD ( 1) B 1 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 2. BD ( 1) B 1 - N 7 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 3. BD ( 1) B 1 - N 9 / 51. RY*( 2) B 5 1.29 1.12 0.034 3. BD ( 1) B 1 - N 9 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 3. BD ( 1) B 1 - N 9 /115. BD*( 1) B 5 - N 9 5.01 1.19 0.069 3. BD ( 1) B 1 - N 9 /116. BD*( 1) B 5 - N 11 0.63 1.19 0.025 3. BD ( 1) B 1 - N 9 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 3. BD ( 1) B 1 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 4. BD ( 2) B 1 - N 9 / 52. RY*( 3) B 5 0.95 1.85 0.039 4. BD ( 2) B 1 - N 9 / 56. RY*( 7) B 5 1.18 1.08 0.033 4. BD ( 2) B 1 - N 9 / 89. RY*( 2) H 10 0.74 2.54 0.040 4. BD ( 2) B 1 - N 9 /109. BD*( 2) B 1 - N 9 0.72 0.33 0.014 4. BD ( 2) B 1 - N 9 /117. BD*( 2) B 5 - N 11 37.57 0.33 0.100 5. BD ( 1) B 3 - H 4 / 64. RY*( 1) N 7 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 / 92. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) B 3 - H 4 /107. BD*( 1) B 1 - N 7 3.38 0.91 0.050 5. BD ( 1) B 3 - H 4 /116. BD*( 1) B 5 - N 11 3.38 0.91 0.050 6. BD ( 1) B 3 - N 7 / 23. RY*( 2) B 1 1.29 1.11 0.034 6. BD ( 1) B 3 - N 7 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 6. BD ( 1) B 3 - N 7 /107. BD*( 1) B 1 - N 7 5.01 1.19 0.069 6. BD ( 1) B 3 - N 7 /108. BD*( 1) B 1 - N 9 0.63 1.19 0.025 6. BD ( 1) B 3 - N 7 /118. BD*( 1) N 7 - H 8 1.65 1.18 0.039 6. BD ( 1) B 3 - N 7 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 7. BD ( 2) B 3 - N 7 / 24. RY*( 3) B 1 0.95 1.85 0.039 7. BD ( 2) B 3 - N 7 / 28. RY*( 7) B 1 1.17 1.08 0.033 7. BD ( 2) B 3 - N 7 / 75. RY*( 2) H 8 0.74 2.54 0.040 7. BD ( 2) B 3 - N 7 /109. BD*( 2) B 1 - N 9 37.57 0.33 0.100 7. BD ( 2) B 3 - N 7 /112. BD*( 2) B 3 - N 7 0.72 0.33 0.014 8. BD ( 1) B 3 - N 11 / 51. RY*( 2) B 5 1.29 1.11 0.034 8. BD ( 1) B 3 - N 11 /114. BD*( 1) B 5 - H 6 1.52 1.20 0.038 8. BD ( 1) B 3 - N 11 /115. BD*( 1) B 5 - N 9 0.63 1.19 0.025 8. BD ( 1) B 3 - N 11 /116. BD*( 1) B 5 - N 11 5.01 1.19 0.069 8. BD ( 1) B 3 - N 11 /118. BD*( 1) N 7 - H 8 1.89 1.18 0.042 8. BD ( 1) B 3 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 9. BD ( 1) B 5 - H 6 / 78. RY*( 1) N 9 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 / 92. RY*( 1) N 11 0.70 1.88 0.032 9. BD ( 1) B 5 - H 6 /108. BD*( 1) B 1 - N 9 3.38 0.91 0.050 9. BD ( 1) B 5 - H 6 /113. BD*( 1) B 3 - N 11 3.38 0.91 0.050 10. BD ( 1) B 5 - N 9 / 23. RY*( 2) B 1 1.29 1.11 0.034 10. BD ( 1) B 5 - N 9 /106. BD*( 1) B 1 - H 2 1.52 1.20 0.038 10. BD ( 1) B 5 - N 9 /107. BD*( 1) B 1 - N 7 0.63 1.19 0.025 10. BD ( 1) B 5 - N 9 /108. BD*( 1) B 1 - N 9 5.01 1.19 0.069 10. BD ( 1) B 5 - N 9 /119. BD*( 1) N 9 - H 10 1.65 1.18 0.039 10. BD ( 1) B 5 - N 9 /120. BD*( 1) N 11 - H 12 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 / 37. RY*( 2) B 3 1.29 1.11 0.034 11. BD ( 1) B 5 - N 11 /110. BD*( 1) B 3 - H 4 1.52 1.20 0.038 11. BD ( 1) B 5 - N 11 /111. BD*( 1) B 3 - N 7 0.63 1.19 0.025 11. BD ( 1) B 5 - N 11 /113. BD*( 1) B 3 - N 11 5.01 1.19 0.069 11. BD ( 1) B 5 - N 11 /119. BD*( 1) N 9 - H 10 1.89 1.18 0.042 11. BD ( 1) B 5 - N 11 /120. BD*( 1) N 11 - H 12 1.65 1.18 0.039 12. BD ( 2) B 5 - N 11 / 38. RY*( 3) B 3 0.95 1.85 0.039 12. BD ( 2) B 5 - N 11 / 42. RY*( 7) B 3 1.18 1.08 0.033 12. BD ( 2) B 5 - N 11 /103. RY*( 2) H 12 0.74 2.54 0.040 12. BD ( 2) B 5 - N 11 /112. BD*( 2) B 3 - N 7 37.58 0.33 0.100 12. BD ( 2) B 5 - N 11 /117. BD*( 2) B 5 - N 11 0.72 0.33 0.014 13. BD ( 1) N 7 - H 8 / 22. RY*( 1) B 1 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 / 36. RY*( 1) B 3 0.90 1.53 0.033 13. BD ( 1) N 7 - H 8 /107. BD*( 1) B 1 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /108. BD*( 1) B 1 - N 9 1.83 1.12 0.040 13. BD ( 1) N 7 - H 8 /111. BD*( 1) B 3 - N 7 1.12 1.12 0.032 13. BD ( 1) N 7 - H 8 /113. BD*( 1) B 3 - N 11 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 / 22. RY*( 1) B 1 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 / 50. RY*( 1) B 5 0.90 1.53 0.033 14. BD ( 1) N 9 - H 10 /107. BD*( 1) B 1 - N 7 1.83 1.12 0.040 14. BD ( 1) N 9 - H 10 /108. BD*( 1) B 1 - N 9 1.13 1.12 0.032 14. BD ( 1) N 9 - H 10 /115. BD*( 1) B 5 - N 9 1.12 1.12 0.032 14. BD ( 1) N 9 - H 10 /116. BD*( 1) B 5 - N 11 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 / 36. RY*( 1) B 3 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 / 50. RY*( 1) B 5 0.90 1.53 0.033 15. BD ( 1) N 11 - H 12 /111. BD*( 1) B 3 - N 7 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /113. BD*( 1) B 3 - N 11 1.12 1.12 0.032 15. BD ( 1) N 11 - H 12 /115. BD*( 1) B 5 - N 9 1.83 1.12 0.040 15. BD ( 1) N 11 - H 12 /116. BD*( 1) B 5 - N 11 1.12 1.12 0.032 16. CR ( 1) B 1 /111. BD*( 1) B 3 - N 7 2.03 7.16 0.108 16. CR ( 1) B 1 /115. BD*( 1) B 5 - N 9 2.03 7.16 0.108 16. CR ( 1) B 1 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 16. CR ( 1) B 1 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 17. CR ( 1) B 3 /107. BD*( 1) B 1 - N 7 2.03 7.16 0.108 17. CR ( 1) B 3 /116. BD*( 1) B 5 - N 11 2.03 7.16 0.108 17. CR ( 1) B 3 /118. BD*( 1) N 7 - H 8 0.95 7.14 0.074 17. CR ( 1) B 3 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 18. CR ( 1) B 5 /108. BD*( 1) B 1 - N 9 2.03 7.16 0.108 18. CR ( 1) B 5 /113. BD*( 1) B 3 - N 11 2.03 7.16 0.108 18. CR ( 1) B 5 /119. BD*( 1) N 9 - H 10 0.95 7.14 0.074 18. CR ( 1) B 5 /120. BD*( 1) N 11 - H 12 0.94 7.14 0.074 19. CR ( 1) N 7 / 23. RY*( 2) B 1 1.82 14.56 0.145 19. CR ( 1) N 7 / 37. RY*( 2) B 3 1.82 14.56 0.145 19. CR ( 1) N 7 /107. BD*( 1) B 1 - N 7 0.75 14.64 0.094 19. CR ( 1) N 7 /111. BD*( 1) B 3 - N 7 0.75 14.64 0.094 20. CR ( 1) N 9 / 23. RY*( 2) B 1 1.82 14.56 0.145 20. CR ( 1) N 9 / 51. RY*( 2) B 5 1.82 14.56 0.145 20. CR ( 1) N 9 /108. BD*( 1) B 1 - N 9 0.75 14.64 0.094 20. CR ( 1) N 9 /115. BD*( 1) B 5 - N 9 0.75 14.64 0.094 21. CR ( 1) N 11 / 37. RY*( 2) B 3 1.82 14.56 0.145 21. CR ( 1) N 11 / 51. RY*( 2) B 5 1.82 14.56 0.145 21. CR ( 1) N 11 /113. BD*( 1) B 3 - N 11 0.75 14.64 0.094 21. CR ( 1) N 11 /116. BD*( 1) B 5 - N 11 0.75 14.64 0.094 109. BD*( 2) B 1 - N 9 / 24. RY*( 3) B 1 0.52 1.51 0.084 109. BD*( 2) B 1 - N 9 / 28. RY*( 7) B 1 1.60 0.75 0.104 112. BD*( 2) B 3 - N 7 / 38. RY*( 3) B 3 0.52 1.51 0.084 112. BD*( 2) B 3 - N 7 / 42. RY*( 7) B 3 1.60 0.75 0.104 117. BD*( 2) B 5 - N 11 / 52. RY*( 3) B 5 0.52 1.51 0.084 117. BD*( 2) B 5 - N 11 / 56. RY*( 7) B 5 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) B 1 - H 2 1.98669 -0.40385 115(v),111(v),78(v),64(v) 2. BD ( 1) B 1 - N 7 1.98437 -0.68876 111(g),119(v),118(g),110(v) 37(v),113(v) 3. BD ( 1) B 1 - N 9 1.98437 -0.68881 115(g),118(v),119(g),114(v) 51(v),116(v) 4. BD ( 2) B 1 - N 9 1.82090 -0.27144 117(v),56(v),52(v),89(v) 109(g) 5. BD ( 1) B 3 - H 4 1.98670 -0.40388 116(v),107(v),64(v),92(v) 6. BD ( 1) B 3 - N 7 1.98437 -0.68875 107(g),120(v),118(g),106(v) 23(v),108(v) 7. BD ( 2) B 3 - N 7 1.82090 -0.27141 109(v),28(v),24(v),75(v) 112(g) 8. BD ( 1) B 3 - N 11 1.98437 -0.68876 116(g),118(v),120(g),114(v) 51(v),115(v) 9. BD ( 1) B 5 - H 6 1.98670 -0.40387 108(v),113(v),78(v),92(v) 10. BD ( 1) B 5 - N 9 1.98437 -0.68877 108(g),120(v),119(g),106(v) 23(v),107(v) 11. BD ( 1) B 5 - N 11 1.98437 -0.68874 113(g),119(v),120(g),110(v) 37(v),111(v) 12. BD ( 2) B 5 - N 11 1.82088 -0.27141 112(v),42(v),38(v),103(v) 117(g) 13. BD ( 1) N 7 - H 8 1.98494 -0.61486 108(v),113(v),107(g),111(g) 22(v),36(v) 14. BD ( 1) N 9 - H 10 1.98494 -0.61489 107(v),116(v),108(g),115(g) 22(v),50(v) 15. BD ( 1) N 11 - H 12 1.98494 -0.61485 115(v),111(v),113(g),116(g) 50(v),36(v) 16. CR ( 1) B 1 1.99917 -6.65244 115(v),111(v),118(v),119(v) 17. CR ( 1) B 3 1.99917 -6.65246 116(v),107(v),118(v),120(v) 18. CR ( 1) B 5 1.99917 -6.65248 108(v),113(v),119(v),120(v) 19. CR ( 1) N 7 1.99943 -14.13094 23(v),37(v),107(g),111(g) 20. CR ( 1) N 9 1.99943 -14.13094 51(v),23(v),108(g),115(g) 21. CR ( 1) N 11 1.99943 -14.13094 37(v),51(v),113(g),116(g) 22. RY*( 1) B 1 0.00332 0.91855 23. RY*( 2) B 1 0.00273 0.42622 24. RY*( 3) B 1 0.00202 1.57585 25. RY*( 4) B 1 0.00072 0.92324 26. RY*( 5) B 1 0.00042 2.00903 27. RY*( 6) B 1 0.00021 2.78017 28. RY*( 7) B 1 0.00012 0.81044 29. RY*( 8) B 1 0.00000 1.14410 30. RY*( 9) B 1 0.00000 2.16622 31. RY*( 10) B 1 0.00001 1.89148 32. RY*( 1) H 2 0.00025 0.73519 33. RY*( 2) H 2 0.00001 2.52203 34. RY*( 3) H 2 0.00001 2.84005 35. RY*( 4) H 2 0.00001 2.22592 36. RY*( 1) B 3 0.00332 0.91864 37. RY*( 2) B 3 0.00273 0.42622 38. RY*( 3) B 3 0.00202 1.57576 39. RY*( 4) B 3 0.00072 0.92324 40. RY*( 5) B 3 0.00042 2.00897 41. RY*( 6) B 3 0.00021 2.77993 42. RY*( 7) B 3 0.00012 0.81032 43. RY*( 8) B 3 0.00000 2.16862 44. RY*( 9) B 3 0.00000 1.14421 45. RY*( 10) B 3 0.00001 1.88893 46. RY*( 1) H 4 0.00025 0.73515 47. RY*( 2) H 4 0.00001 2.96181 48. RY*( 3) H 4 0.00001 2.40022 49. RY*( 4) H 4 0.00001 2.22590 50. RY*( 1) B 5 0.00332 0.91860 51. RY*( 2) B 5 0.00273 0.42620 52. RY*( 3) B 5 0.00202 1.57575 53. RY*( 4) B 5 0.00072 0.92310 54. RY*( 5) B 5 0.00042 2.00896 55. RY*( 6) B 5 0.00021 2.78005 56. RY*( 7) B 5 0.00012 0.81053 57. RY*( 8) B 5 0.00000 1.14403 58. RY*( 9) B 5 0.00000 2.16654 59. RY*( 10) B 5 0.00001 1.89127 60. RY*( 1) H 6 0.00025 0.73518 61. RY*( 2) H 6 0.00001 2.55937 62. RY*( 3) H 6 0.00001 2.80266 63. RY*( 4) H 6 0.00001 2.22590 64. RY*( 1) N 7 0.00156 1.47225 65. RY*( 2) N 7 0.00095 1.19034 66. RY*( 3) N 7 0.00010 2.12671 67. RY*( 4) N 7 0.00009 1.25319 68. RY*( 5) N 7 0.00004 1.98329 69. RY*( 6) N 7 0.00003 2.50510 70. RY*( 7) N 7 0.00002 3.44224 71. RY*( 8) N 7 0.00000 1.51084 72. RY*( 9) N 7 0.00001 2.49011 73. RY*( 10) N 7 0.00001 2.22239 74. RY*( 1) H 8 0.00102 0.69905 75. RY*( 2) H 8 0.00039 2.26814 76. RY*( 3) H 8 0.00035 2.51068 77. RY*( 4) H 8 0.00001 3.01254 78. RY*( 1) N 9 0.00156 1.47242 79. RY*( 2) N 9 0.00095 1.19032 80. RY*( 3) N 9 0.00010 2.12655 81. RY*( 4) N 9 0.00009 1.25356 82. RY*( 5) N 9 0.00004 1.98330 83. RY*( 6) N 9 0.00003 2.50518 84. RY*( 7) N 9 0.00002 3.43834 85. RY*( 8) N 9 0.00000 1.51050 86. RY*( 9) N 9 0.00001 2.49541 87. RY*( 10) N 9 0.00001 2.22124 88. RY*( 1) H 10 0.00102 0.69900 89. RY*( 2) H 10 0.00039 2.26813 90. RY*( 3) H 10 0.00035 2.51067 91. RY*( 4) H 10 0.00001 3.01257 92. RY*( 1) N 11 0.00156 1.47213 93. RY*( 2) N 11 0.00095 1.19037 94. RY*( 3) N 11 0.00010 2.12736 95. RY*( 4) N 11 0.00009 1.25315 96. RY*( 5) N 11 0.00004 1.98329 97. RY*( 6) N 11 0.00003 2.50504 98. RY*( 7) N 11 0.00002 3.44054 99. RY*( 8) N 11 0.00000 1.51085 100. RY*( 9) N 11 0.00001 2.49156 101. RY*( 10) N 11 0.00001 2.22195 102. RY*( 1) H 12 0.00102 0.69905 103. RY*( 2) H 12 0.00039 2.26813 104. RY*( 3) H 12 0.00035 2.51070 105. RY*( 4) H 12 0.00001 3.01254 106. BD*( 1) B 1 - H 2 0.00615 0.50948 107. BD*( 1) B 1 - N 7 0.01540 0.50527 108. BD*( 1) B 1 - N 9 0.01540 0.50536 109. BD*( 2) B 1 - N 9 0.17641 0.06325 117(v),112(v),28(g),24(g) 110. BD*( 1) B 3 - H 4 0.00614 0.50946 111. BD*( 1) B 3 - N 7 0.01540 0.50526 112. BD*( 2) B 3 - N 7 0.17644 0.06322 117(v),109(v),42(g),38(g) 113. BD*( 1) B 3 - N 11 0.01540 0.50529 114. BD*( 1) B 5 - H 6 0.00614 0.50946 115. BD*( 1) B 5 - N 9 0.01540 0.50526 116. BD*( 1) B 5 - N 11 0.01539 0.50522 117. BD*( 2) B 5 - N 11 0.17642 0.06322 112(v),109(v),56(g),52(g) 118. BD*( 1) N 7 - H 8 0.01234 0.49149 119. BD*( 1) N 9 - H 10 0.01234 0.49149 120. BD*( 1) N 11 - H 12 0.01234 0.49148 ------------------------------- Total Lewis 41.27963 ( 98.2848%) Valence non-Lewis 0.67711 ( 1.6122%) Rydberg non-Lewis 0.04326 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-266|SP|RB3LYP|6-31G(d,p)|B3H6N3|ALF10|26-Feb-2013|0||# r b3lyp/6-31g(d,p) scrf=check pop=(nbo,full) geom=connectivity||Borazine ||0,1|B,0,0.678582,-1.282174,0.000011|H,0,1.237533,-2.338554,-0.000244 |B,0,-1.449934,0.053486,0.000007|H,0,-2.644259,0.09767,-0.000245|B,0,0 .771284,1.228807,0.000064|H,0,1.406587,2.241109,-0.000151|N,0,-0.74927 7,-1.193784,0.000079|H,0,-1.28595,-2.049029,-0.000117|N,0,1.408597,-0. 051974,-0.000014|H,0,2.417574,-0.089521,-0.000012|N,0,-0.659257,1.2457 05,-0.000013|H,0,-1.131578,2.138107,-0.000007||Version=EM64W-G09RevC.0 1|State=1-A|HF=-242.6845976|RMSD=2.784e-009|Dipole=0.0001099,0.0000293 ,0.0000919|Quadrupole=0.8869419,0.8851075,-1.7720495,-0.0002501,0.0003 11,0.0005053|PG=C01 [X(B3H6N3)]||@ KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 12:58:20 2013.