Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66584/Gau-30568.inp -scrdir=/home/scan-user-1/run/66584/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30569. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2969621.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Borazine population ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0.61108 2.57445 0. H 2.31791 0.69299 0. H 1.92397 -1.81648 0.00002 H -0.55874 -2.35382 0. H -2.53513 -0.75795 -0.00001 H -1.75912 1.66079 0. B 0.33511 1.41182 0. B -1.39027 -0.4157 -0.00001 B 1.05513 -0.99614 0.00001 N -1.02486 0.96755 0. N 1.35041 0.40377 0. N -0.32552 -1.37131 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.611075 2.574446 0.000003 2 1 0 2.317907 0.692988 0.000004 3 1 0 1.923969 -1.816479 0.000020 4 1 0 -0.558736 -2.353820 0.000001 5 1 0 -2.535126 -0.757950 -0.000013 6 1 0 -1.759117 1.660785 -0.000004 7 5 0 0.335113 1.411823 0.000000 8 5 0 -1.390267 -0.415699 -0.000006 9 5 0 1.055128 -0.996135 0.000007 10 7 0 -1.024861 0.967553 0.000001 11 7 0 1.350405 0.403767 -0.000003 12 7 0 -0.325522 -1.371308 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540307 0.000000 3 H 4.583003 2.540199 0.000000 4 H 5.065201 4.190240 2.540189 0.000000 5 H 4.582951 5.065289 4.583013 2.540260 0.000000 6 H 2.540194 4.190317 5.065223 4.190223 2.540171 7 B 1.194926 2.109075 3.598110 3.870276 3.598081 8 B 3.598102 3.870367 3.598103 2.108971 1.194922 9 B 3.598087 2.108968 1.194926 2.108996 3.598146 10 N 2.293118 3.354025 4.055420 3.353922 2.293090 11 N 2.293132 1.009806 2.293135 3.353969 4.055482 12 N 4.055390 3.353958 2.293117 1.009811 2.293155 6 7 8 9 10 6 H 0.000000 7 B 2.108976 0.000000 8 B 2.108989 2.513319 0.000000 9 B 3.870297 2.513301 2.513337 0.000000 10 N 1.009803 1.430701 1.430702 2.860494 0.000000 11 N 3.353986 1.430732 2.860561 1.430704 2.441259 12 N 3.353920 2.860464 1.430689 1.430716 2.441177 11 12 11 N 0.000000 12 N 2.441234 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 0.613163 2.573949 0.000003 2 1 0 2.318468 0.691108 0.000004 3 1 0 1.922495 -1.818039 0.000020 4 1 0 -0.560645 -2.353366 0.000001 5 1 0 -2.535740 -0.755893 -0.000013 6 1 0 -1.757769 1.662211 -0.000004 7 5 0 0.336258 1.411551 0.000000 8 5 0 -1.390604 -0.414571 -0.000006 9 5 0 1.054320 -0.996991 0.000007 10 7 0 -1.024076 0.968384 0.000001 11 7 0 1.350732 0.402671 -0.000003 12 7 0 -0.326634 -1.371043 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2683561 5.2680885 2.6341112 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 197.7389923580 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=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684603773 A.U. after 12 cycles Convg = 0.2469D-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 -14.31547 -14.31546 -6.74681 -6.74681 Alpha occ. eigenvalues -- -6.74680 -0.88850 -0.83510 -0.83509 -0.55129 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43396 -0.43395 -0.43196 Alpha occ. eigenvalues -- -0.38650 -0.36129 -0.31997 -0.31996 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02421 0.02422 0.08951 0.11823 0.11823 Alpha virt. eigenvalues -- 0.12492 0.16897 0.19641 0.19641 0.24250 Alpha virt. eigenvalues -- 0.27179 0.27180 0.28683 0.34566 0.34567 Alpha virt. eigenvalues -- 0.42099 0.45496 0.45496 0.47914 0.47915 Alpha virt. eigenvalues -- 0.50082 0.55299 0.55300 0.63667 0.67007 Alpha virt. eigenvalues -- 0.76393 0.76398 0.79019 0.79019 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87420 0.88022 0.88487 0.88908 Alpha virt. eigenvalues -- 0.88909 1.02090 1.07223 1.07225 1.09347 Alpha virt. eigenvalues -- 1.11065 1.12910 1.20952 1.20953 1.24712 Alpha virt. eigenvalues -- 1.24713 1.30858 1.30860 1.31021 1.42168 Alpha virt. eigenvalues -- 1.42173 1.49852 1.66267 1.74468 1.74470 Alpha virt. eigenvalues -- 1.80259 1.80261 1.84789 1.84791 1.91393 Alpha virt. eigenvalues -- 1.93271 1.93272 1.98886 2.14869 2.14871 Alpha virt. eigenvalues -- 2.29918 2.32516 2.33062 2.33063 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35643 2.37689 2.37691 2.44108 Alpha virt. eigenvalues -- 2.47237 2.49620 2.49622 2.59829 2.59830 Alpha virt. eigenvalues -- 2.71108 2.71111 2.73516 2.90050 2.90051 Alpha virt. eigenvalues -- 2.90123 3.11307 3.14817 3.14818 3.15231 Alpha virt. eigenvalues -- 3.44213 3.44216 3.56557 3.62908 3.62910 Alpha virt. eigenvalues -- 4.02009 4.16608 4.16611 4.31297 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74681 -6.74681 1 1 H 1S 0.00001 0.00000 0.00001 -0.00074 0.00040 2 2S 0.00002 0.00003 0.00004 0.00382 0.00115 3 3PX 0.00000 0.00000 0.00001 0.00000 0.00007 4 3PY 0.00002 0.00000 0.00002 -0.00003 0.00014 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00021 0.00006 0.00004 -0.00021 -0.00005 7 2S -0.00041 -0.00014 -0.00013 0.00036 0.00002 8 3PX 0.00010 0.00001 -0.00001 -0.00031 0.00013 9 3PY 0.00003 0.00001 -0.00001 0.00001 -0.00053 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00001 0.00000 -0.00056 -0.00060 12 2S 0.00002 0.00004 0.00004 0.00393 0.00055 13 3PX 0.00000 0.00002 0.00000 0.00003 -0.00013 14 3PY -0.00001 -0.00001 0.00000 0.00001 0.00005 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00004 0.00021 0.00005 -0.00022 -0.00002 17 2S 0.00005 -0.00043 -0.00015 0.00012 0.00046 18 3PX 0.00000 -0.00002 0.00000 0.00010 0.00029 19 3PY 0.00004 -0.00009 0.00000 0.00015 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00001 0.00001 -0.00044 -0.00017 22 2S 0.00002 0.00003 0.00004 0.00400 0.00080 23 3PX 0.00001 -0.00001 -0.00002 -0.00006 0.00003 24 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00008 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00003 0.00022 -0.00021 -0.00007 27 2S -0.00001 0.00002 -0.00045 0.00026 -0.00032 28 3PX 0.00001 0.00003 -0.00007 0.00029 -0.00031 29 3PY -0.00002 -0.00003 0.00006 -0.00005 -0.00013 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.76975 -0.60074 32 2S 0.00015 0.00003 0.00019 0.04395 -0.03418 33 2PX 0.00030 0.00013 -0.00035 -0.00045 0.00016 34 2PY -0.00028 -0.00006 -0.00019 -0.00185 0.00087 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00047 0.00007 -0.00054 -0.00707 0.00769 37 3PX -0.00023 -0.00012 0.00024 -0.00117 -0.00125 38 3PY 0.00018 -0.00005 0.00005 -0.00444 -0.00357 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00012 -0.00002 0.00029 -0.00658 0.00512 41 4YY 0.00012 0.00003 0.00002 -0.00638 0.00600 42 4ZZ -0.00005 0.00000 -0.00006 -0.00791 0.00622 43 4XY -0.00019 -0.00006 0.00008 0.00000 0.00005 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 0.00001 0.35273 0.17965 47 2S -0.00003 0.00014 0.00020 0.02021 0.01025 48 2PX -0.00006 0.00029 0.00019 0.00116 0.00038 49 2PY 0.00004 -0.00033 0.00034 0.00032 0.00023 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00023 -0.00036 -0.00058 -0.00205 -0.00170 52 3PX 0.00012 -0.00015 -0.00005 0.00590 0.00062 53 3PY -0.00001 0.00027 -0.00023 0.00158 0.00114 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00003 0.00014 0.00002 -0.00248 -0.00131 56 4YY -0.00005 0.00007 0.00030 -0.00291 -0.00174 57 4ZZ 0.00002 -0.00004 -0.00006 -0.00360 -0.00185 58 4XY 0.00004 -0.00020 0.00005 0.00026 -0.00035 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 0.51855 0.76967 62 2S 0.00012 0.00020 0.00008 0.02965 0.04385 63 2PX 0.00016 -0.00037 -0.00009 -0.00110 -0.00099 64 2PY 0.00042 0.00000 0.00005 0.00099 0.00102 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00061 -0.00008 -0.00405 -0.00879 67 3PX -0.00015 0.00023 -0.00002 -0.00419 0.00125 68 3PY -0.00028 0.00004 0.00004 0.00358 -0.00047 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00007 0.00026 0.00005 -0.00430 -0.00668 71 4YY 0.00027 0.00006 0.00004 -0.00410 -0.00707 72 4ZZ -0.00004 -0.00006 -0.00001 -0.00531 -0.00795 73 4XY 0.00006 0.00012 0.00003 -0.00026 0.00035 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 -0.07596 -0.20148 0.96896 -0.00008 0.00021 77 2S -0.00263 -0.00701 0.03402 0.00092 0.00032 78 2PX 0.00003 0.00008 -0.00032 0.00032 -0.00012 79 2PY -0.00003 -0.00007 0.00030 -0.00019 -0.00009 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00040 -0.00099 0.00429 -0.00813 -0.00269 82 3PX -0.00007 -0.00009 0.00000 -0.00408 0.00095 83 3PY 0.00004 0.00010 0.00000 0.00256 0.00153 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00060 0.00170 -0.00832 0.00029 0.00017 86 4YY 0.00065 0.00168 -0.00834 0.00014 0.00050 87 4ZZ 0.00067 0.00175 -0.00825 0.00063 0.00009 88 4XY 0.00003 0.00006 -0.00014 0.00021 -0.00008 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 0.96124 0.21626 0.12033 -0.00014 0.00001 92 2S 0.03372 0.00763 0.00428 0.00089 0.00021 93 2PX 0.00042 0.00009 0.00004 -0.00039 0.00001 94 2PY 0.00013 0.00003 0.00001 -0.00007 -0.00027 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00431 0.00090 0.00044 -0.00789 -0.00183 97 3PX -0.00006 0.00006 0.00012 0.00484 0.00001 98 3PY -0.00002 0.00004 0.00002 0.00085 0.00324 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00813 -0.00186 -0.00109 0.00001 -0.00011 101 4YY -0.00835 -0.00191 -0.00106 0.00028 0.00026 102 4ZZ -0.00820 -0.00182 -0.00100 0.00064 0.00013 103 4XY 0.00009 -0.00001 0.00001 -0.00018 0.00027 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 -0.23552 0.94756 0.17857 0.00001 -0.00026 107 2S -0.00822 0.03326 0.00632 0.00097 0.00007 108 2PX 0.00003 -0.00010 -0.00002 0.00011 0.00015 109 2PY 0.00011 -0.00042 -0.00007 0.00031 0.00016 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00112 0.00422 0.00071 -0.00850 -0.00069 112 3PX -0.00004 0.00000 -0.00001 -0.00140 -0.00169 113 3PY -0.00009 0.00003 -0.00011 -0.00427 -0.00134 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00202 -0.00825 -0.00157 0.00046 -0.00008 116 4YY 0.00196 -0.00802 -0.00158 0.00019 -0.00045 117 4ZZ 0.00203 -0.00807 -0.00150 0.00062 0.00018 118 4XY -0.00005 0.00006 0.00002 -0.00003 0.00006 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 -- -6.74680 -0.88850 -0.83510 -0.83509 -0.55129 1 1 H 1S 0.00009 0.01312 0.00006 -0.01367 -0.01442 2 2S 0.00104 -0.00099 0.00000 0.00202 -0.00444 3 3PX -0.00006 -0.00042 0.00165 0.00050 0.00051 4 3PY 0.00008 -0.00175 -0.00040 0.00206 0.00213 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00007 0.07130 0.11716 -0.06699 -0.15887 7 2S -0.00039 0.00672 0.02440 -0.01395 -0.08547 8 3PX 0.00015 -0.00905 -0.01432 0.00820 0.00799 9 3PY 0.00012 -0.00270 -0.00428 0.00241 0.00238 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00022 0.01312 0.01181 0.00688 -0.01443 12 2S 0.00111 -0.00097 -0.00175 -0.00101 -0.00440 13 3PX 0.00003 -0.00131 -0.00074 -0.00178 0.00159 14 3PY -0.00012 0.00124 0.00188 -0.00033 -0.00151 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00004 0.07131 -0.00057 0.13495 -0.15886 17 2S 0.00023 0.00672 -0.00012 0.02810 -0.08547 18 3PX -0.00045 0.00219 0.00001 0.00399 -0.00193 19 3PY 0.00025 0.00918 -0.00008 0.01675 -0.00811 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00071 0.01313 -0.01187 0.00678 -0.01443 22 2S 0.00056 -0.00098 0.00176 -0.00100 -0.00443 23 3PX 0.00015 0.00173 -0.00153 0.00143 -0.00210 24 3PY 0.00006 0.00051 -0.00133 -0.00111 -0.00063 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00003 0.07131 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0.68625 115 4XX -0.00350 116 4YY -0.00419 117 4ZZ -0.01870 118 4XY 0.00406 119 4XZ 0.00110 120 4YZ 0.00059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779555 -0.003443 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003443 0.455332 -0.003447 -0.000108 0.000008 -0.000107 3 H -0.000098 -0.003447 0.779537 -0.003447 -0.000098 0.000008 4 H 0.000008 -0.000108 -0.003447 0.455347 -0.003445 -0.000108 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779539 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000108 -0.003445 0.455317 7 B 0.383118 -0.030039 0.002906 0.000831 0.002906 -0.030035 8 B 0.002906 0.000831 0.002906 -0.030045 0.383119 -0.030036 9 B 0.002906 -0.030049 0.383128 -0.030046 0.002906 0.000831 10 N -0.037323 0.002243 -0.000062 0.002244 -0.037320 0.356160 11 N -0.037316 0.356163 -0.037316 0.002244 -0.000062 0.002243 12 N -0.000062 0.002244 -0.037314 0.356159 -0.037308 0.002243 7 8 9 10 11 12 1 H 0.383118 0.002906 0.002906 -0.037323 -0.037316 -0.000062 2 H -0.030039 0.000831 -0.030049 0.002243 0.356163 0.002244 3 H 0.002906 0.002906 0.383128 -0.000062 -0.037316 -0.037314 4 H 0.000831 -0.030045 -0.030046 0.002244 0.002244 0.356159 5 H 0.002906 0.383119 0.002906 -0.037320 -0.000062 -0.037308 6 H -0.030035 -0.030036 0.000831 0.356160 0.002243 0.002243 7 B 3.477569 -0.009030 -0.009002 0.460144 0.460144 -0.017025 8 B -0.009030 3.477623 -0.009001 0.460146 -0.017025 0.460177 9 B -0.009002 -0.009001 3.477706 -0.017023 0.460175 0.460164 10 N 0.460144 0.460146 -0.017023 6.335264 -0.026652 -0.026671 11 N 0.460144 -0.017025 0.460175 -0.026652 6.335140 -0.026660 12 N -0.017025 0.460177 0.460164 -0.026671 -0.026660 6.335074 Mulliken atomic charges: 1 1 H -0.086707 2 H 0.250373 3 H -0.086703 4 H 0.250365 5 H -0.086701 6 H 0.250375 7 B 0.307514 8 B 0.307430 9 B 0.307305 10 N -0.471150 11 N -0.471079 12 N -0.471022 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220807 8 B 0.220729 9 B 0.220602 10 N -0.220775 11 N -0.220705 12 N -0.220657 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2421 YY= -33.2425 ZZ= -36.8224 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1936 YY= 1.1931 ZZ= -2.3867 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2876 YYY= -10.9897 ZZZ= 0.0000 XYY= -9.2869 XXY= 10.9896 XXZ= 0.0000 XZZ= -0.0003 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8789 ZZZZ= -36.6073 XXXY= 0.0008 XXXZ= -0.0004 YYYX= 0.0006 YYYZ= 0.0001 ZZZX= -0.0004 ZZZY= 0.0001 XXYY= -101.2943 XXZZ= -61.7594 YYZZ= -61.7572 XXYZ= 0.0001 YYXZ= -0.0002 ZZXY= 0.0004 N-N= 1.977389923580D+02 E-N=-9.594799325070D+02 KE= 2.403788698485D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315473 21.954826 2 O -14.315469 21.954814 3 O -14.315463 21.954798 4 O -6.746812 10.796498 5 O -6.746805 10.795001 6 O -6.746801 10.795012 7 O -0.888497 1.824941 8 O -0.835095 1.979177 9 O -0.835094 1.979180 10 O -0.551286 1.276369 11 O -0.524546 1.473026 12 O -0.524539 1.473003 13 O -0.433964 1.481175 14 O -0.433955 1.481198 15 O -0.431960 1.596541 16 O -0.386503 0.902901 17 O -0.361285 1.143083 18 O -0.319972 1.188486 19 O -0.319965 1.188515 20 O -0.275892 1.475435 21 O -0.275888 1.475456 22 V 0.024215 1.052967 23 V 0.024217 1.052979 24 V 0.089510 1.040004 25 V 0.118228 1.085677 26 V 0.118232 1.085664 27 V 0.124920 1.392222 28 V 0.168966 1.091830 29 V 0.196411 1.111863 30 V 0.196414 1.111869 31 V 0.242505 0.752782 32 V 0.271791 1.069798 33 V 0.271800 1.069848 34 V 0.286829 1.026725 35 V 0.345655 1.607935 36 V 0.345666 1.608041 37 V 0.420985 1.588880 38 V 0.454964 1.253695 39 V 0.454965 1.253695 40 V 0.479144 1.516992 41 V 0.479146 1.516990 42 V 0.500818 1.391070 43 V 0.552993 2.132725 44 V 0.552998 2.132812 45 V 0.636667 3.008178 46 V 0.670070 2.913730 47 V 0.763930 2.073480 48 V 0.763983 2.073308 49 V 0.790186 2.857789 50 V 0.790194 2.857781 51 V 0.837993 2.552241 52 V 0.838004 2.552231 53 V 0.874201 1.924524 54 V 0.880225 2.876462 55 V 0.884869 2.848894 56 V 0.889085 2.601944 57 V 0.889087 2.601981 58 V 1.020902 2.261471 59 V 1.072229 2.407143 60 V 1.072247 2.407183 61 V 1.093469 2.039127 62 V 1.110647 2.632462 63 V 1.129096 2.032644 64 V 1.209524 2.101070 65 V 1.209533 2.101074 66 V 1.247118 2.313095 67 V 1.247125 2.313061 68 V 1.308579 2.291364 69 V 1.308597 2.291386 70 V 1.310212 2.176950 71 V 1.421683 2.745227 72 V 1.421727 2.745249 73 V 1.498516 2.514595 74 V 1.662669 3.325450 75 V 1.744685 3.159698 76 V 1.744704 3.159753 77 V 1.802593 3.023413 78 V 1.802610 3.023386 79 V 1.847887 2.817848 80 V 1.847906 2.817867 81 V 1.913933 2.886329 82 V 1.932715 3.310145 83 V 1.932722 3.310177 84 V 1.988859 3.270105 85 V 2.148689 3.311155 86 V 2.148713 3.311185 87 V 2.299180 3.603826 88 V 2.325163 3.124096 89 V 2.330616 3.547928 90 V 2.330629 3.547935 91 V 2.347318 3.141265 92 V 2.347322 3.141277 93 V 2.356433 3.796195 94 V 2.376891 3.711389 95 V 2.376905 3.711379 96 V 2.441077 3.419694 97 V 2.472366 3.627261 98 V 2.496196 3.784045 99 V 2.496218 3.783997 100 V 2.598291 3.553802 101 V 2.598297 3.553813 102 V 2.711085 4.140242 103 V 2.711107 4.140301 104 V 2.735159 3.729174 105 V 2.900497 4.501438 106 V 2.900514 4.501339 107 V 2.901230 4.660812 108 V 3.113067 4.563711 109 V 3.148170 4.609199 110 V 3.148184 4.609234 111 V 3.152308 5.005619 112 V 3.442127 5.691787 113 V 3.442163 5.691799 114 V 3.565575 6.696785 115 V 3.629082 7.637955 116 V 3.629104 7.637995 117 V 4.020087 7.867477 118 V 4.166079 9.795332 119 V 4.166106 9.795273 120 V 4.312972 8.870390 Total kinetic energy from orbitals= 2.403788698485D+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 population Storage needed: 43764 in NPA, 58119 in NBO (1703935184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.07584 0.00999 2 H 1 S Ryd( 2S) 0.00025 0.73745 3 H 1 px Ryd( 2p) 0.00003 2.42975 4 H 1 py Ryd( 2p) 0.00040 2.93297 5 H 1 pz Ryd( 2p) 0.00001 2.22598 6 H 2 S Val( 1S) 0.56574 0.16521 7 H 2 S Ryd( 2S) 0.00101 0.62905 8 H 2 px Ryd( 2p) 0.00052 3.04513 9 H 2 py Ryd( 2p) 0.00037 2.55807 10 H 2 pz Ryd( 2p) 0.00039 2.26806 11 H 3 S Val( 1S) 1.07584 0.00999 12 H 3 S Ryd( 2S) 0.00025 0.73742 13 H 3 px Ryd( 2p) 0.00022 2.69707 14 H 3 py Ryd( 2p) 0.00020 2.66564 15 H 3 pz Ryd( 2p) 0.00001 2.22598 16 H 4 S Val( 1S) 0.56574 0.16520 17 H 4 S Ryd( 2S) 0.00101 0.62907 18 H 4 px Ryd( 2p) 0.00036 2.54186 19 H 4 py Ryd( 2p) 0.00052 3.06137 20 H 4 pz Ryd( 2p) 0.00039 2.26806 21 H 5 S Val( 1S) 1.07584 0.00999 22 H 5 S Ryd( 2S) 0.00025 0.73745 23 H 5 px Ryd( 2p) 0.00038 2.91725 24 H 5 py Ryd( 2p) 0.00004 2.44548 25 H 5 pz Ryd( 2p) 0.00001 2.22598 26 H 6 S Val( 1S) 0.56574 0.16521 27 H 6 S Ryd( 2S) 0.00101 0.62906 28 H 6 px Ryd( 2p) 0.00045 2.81787 29 H 6 py Ryd( 2p) 0.00044 2.78538 30 H 6 pz Ryd( 2p) 0.00039 2.26806 31 B 7 S Cor( 1S) 1.99917 -6.65186 32 B 7 S Val( 2S) 0.62942 0.06999 33 B 7 S Ryd( 3S) 0.00092 0.77010 34 B 7 S Ryd( 4S) 0.00018 3.14049 35 B 7 px Val( 2p) 0.49405 0.19199 36 B 7 px Ryd( 3p) 0.00477 0.45850 37 B 7 py Val( 2p) 0.74499 0.19920 38 B 7 py Ryd( 3p) 0.00334 0.61253 39 B 7 pz Val( 2p) 0.37014 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44324 41 B 7 dxy Ryd( 3d) 0.00180 2.07582 42 B 7 dxz Ryd( 3d) 0.00114 1.57582 43 B 7 dyz Ryd( 3d) 0.00060 1.51183 44 B 7 dx2y2 Ryd( 3d) 0.00147 2.21079 45 B 7 dz2 Ryd( 3d) 0.00050 1.90430 46 B 8 S Cor( 1S) 1.99917 -6.65185 47 B 8 S Val( 2S) 0.62942 0.07000 48 B 8 S Ryd( 3S) 0.00092 0.77017 49 B 8 S Ryd( 4S) 0.00018 3.14038 50 B 8 px Val( 2p) 0.73716 0.19900 51 B 8 px Ryd( 3p) 0.00338 0.60769 52 B 8 py Val( 2p) 0.50190 0.19221 53 B 8 py Ryd( 3p) 0.00473 0.46331 54 B 8 pz Val( 2p) 0.37016 0.01427 55 B 8 pz Ryd( 3p) 0.00048 0.44324 56 B 8 dxy Ryd( 3d) 0.00174 2.09779 57 B 8 dxz Ryd( 3d) 0.00062 1.51386 58 B 8 dyz Ryd( 3d) 0.00113 1.57382 59 B 8 dx2y2 Ryd( 3d) 0.00153 2.18890 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65185 62 B 9 S Val( 2S) 0.62943 0.06998 63 B 9 S Ryd( 3S) 0.00092 0.77001 64 B 9 S Ryd( 4S) 0.00018 3.14056 65 B 9 px Val( 2p) 0.62737 0.19581 66 B 9 px Ryd( 3p) 0.00401 0.54026 67 B 9 py Val( 2p) 0.61169 0.19536 68 B 9 py Ryd( 3p) 0.00410 0.53065 69 B 9 pz Val( 2p) 0.37018 0.01425 70 B 9 pz Ryd( 3p) 0.00048 0.44319 71 B 9 dxy Ryd( 3d) 0.00137 2.25634 72 B 9 dxz Ryd( 3d) 0.00085 1.54183 73 B 9 dyz Ryd( 3d) 0.00089 1.54583 74 B 9 dx2y2 Ryd( 3d) 0.00190 2.03030 75 B 9 dz2 Ryd( 3d) 0.00050 1.90429 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38329 -0.58959 78 N 10 S Ryd( 3S) 0.00034 1.59061 79 N 10 S Ryd( 4S) 0.00002 3.78949 80 N 10 px Val( 2p) 1.54072 -0.25086 81 N 10 px Ryd( 3p) 0.00170 1.22124 82 N 10 py Val( 2p) 1.54717 -0.25412 83 N 10 py Ryd( 3p) 0.00162 1.21419 84 N 10 pz Val( 2p) 1.62706 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82005 86 N 10 dxy Ryd( 3d) 0.00039 2.73086 87 N 10 dxz Ryd( 3d) 0.00006 1.96252 88 N 10 dyz Ryd( 3d) 0.00006 1.96472 89 N 10 dx2y2 Ryd( 3d) 0.00014 2.54211 90 N 10 dz2 Ryd( 3d) 0.00040 2.36130 91 N 11 S Cor( 1S) 1.99943 -14.13066 92 N 11 S Val( 2S) 1.38329 -0.58959 93 N 11 S Ryd( 3S) 0.00034 1.59080 94 N 11 S Ryd( 4S) 0.00002 3.78923 95 N 11 px Val( 2p) 1.49560 -0.22809 96 N 11 px Ryd( 3p) 0.00226 1.27062 97 N 11 py Val( 2p) 1.59229 -0.27689 98 N 11 py Ryd( 3p) 0.00106 1.16479 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82005 101 N 11 dxy Ryd( 3d) 0.00022 2.59841 102 N 11 dxz Ryd( 3d) 0.00007 1.94713 103 N 11 dyz Ryd( 3d) 0.00005 1.98007 104 N 11 dx2y2 Ryd( 3d) 0.00032 2.67450 105 N 11 dz2 Ryd( 3d) 0.00040 2.36129 106 N 12 S Cor( 1S) 1.99943 -14.13065 107 N 12 S Val( 2S) 1.38329 -0.58959 108 N 12 S Ryd( 3S) 0.00034 1.59082 109 N 12 S Ryd( 4S) 0.00002 3.78925 110 N 12 px Val( 2p) 1.59552 -0.27853 111 N 12 px Ryd( 3p) 0.00102 1.16131 112 N 12 py Val( 2p) 1.49237 -0.22646 113 N 12 py Ryd( 3p) 0.00230 1.27415 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00019 2.58011 117 N 12 dxz Ryd( 3d) 0.00005 1.98119 118 N 12 dyz Ryd( 3d) 0.00007 1.94603 119 N 12 dx2y2 Ryd( 3d) 0.00034 2.69285 120 N 12 dz2 Ryd( 3d) 0.00040 2.36130 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07584 0.00069 1.07654 H 2 0.43198 0.00000 0.56574 0.00228 0.56802 H 3 -0.07653 0.00000 1.07584 0.00069 1.07653 H 4 0.43197 0.00000 0.56574 0.00228 0.56803 H 5 -0.07653 0.00000 1.07584 0.00069 1.07653 H 6 0.43198 0.00000 0.56574 0.00228 0.56802 B 7 0.74702 1.99917 2.23861 0.01520 4.25298 B 8 0.74700 1.99917 2.23863 0.01520 4.25300 B 9 0.74696 1.99917 2.23867 0.01520 4.25304 N 10 -1.10245 1.99943 6.09824 0.00478 8.10245 N 11 -1.10243 1.99943 6.09822 0.00478 8.10243 N 12 -1.10243 1.99943 6.09822 0.00478 8.10243 ======================================================================= * Total * 0.00000 11.99579 29.93533 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93533 ( 99.7844% of 30) Natural Minimal Basis 41.93112 ( 99.8360% of 42) Natural Rydberg Basis 0.06888 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69828 1.30172 6 12 0 3 3 3 0.03 2(2) 1.90 40.69828 1.30172 6 12 0 3 3 3 0.03 3(1) 1.80 41.27978 0.72022 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28398 ( 97.613% of 30) ================== ============================ Total Lewis 41.27978 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67698 ( 1.612% of 42) Rydberg non-Lewis 0.04324 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72022 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98671) BD ( 1) H 1 - B 7 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0044 -0.0187 0.0000 ( 45.97%) 0.6780* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.1830 -0.0062 0.7683 -0.0262 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0211 -0.0098 2. (1.98495) BD ( 1) H 2 - N 11 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0283 -0.0084 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 0.8417 0.0125 0.2509 0.0037 0.0000 0.0000 0.0067 0.0000 0.0000 0.0102 -0.0119 3. (1.98671) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0139 0.0132 0.0000 ( 45.97%) 0.6780* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 0.5739 -0.0195 -0.5427 0.0185 0.0000 0.0000 -0.0236 0.0000 0.0000 0.0013 -0.0098 4. (1.98495) BD ( 1) H 4 - N 12 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0068 -0.0287 0.0000 ( 71.92%) 0.8481* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.2035 0.0030 0.8544 0.0127 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0109 0.0119 5. (1.98671) BD ( 1) H 5 - B 8 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0184 0.0055 0.0000 ( 45.97%) 0.6780* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) -0.0006 0.6121 0.0129 -0.0016 -0.7569 0.0258 -0.2256 0.0077 0.0000 0.0000 0.0129 0.0000 0.0000 0.0198 -0.0098 6. (1.98495) BD ( 1) H 6 - N 10 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0215 0.0203 0.0000 ( 71.92%) 0.8481* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 0.0114 -0.0006 0.6381 0.0095 -0.6035 -0.0090 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0007 0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7845 -0.0537 -0.2573 0.0215 0.0000 0.0000 0.0293 0.0000 0.0000 0.0344 -0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7313 -0.0116 0.2816 0.0108 0.0000 0.0000 0.0047 0.0000 0.0000 0.0055 -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 -0.0554 -0.0265 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 0.0037 -0.0028 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( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.5843 0.0576 -0.5834 -0.0050 0.0000 0.0000 -0.0451 0.0000 0.0000 -0.0032 -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 -0.5258 0.0153 0.5811 0.0044 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0005 -0.0085 10. (1.98438) BD ( 1) B 8 - N 10 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.2131 0.0244 -0.7977 -0.0524 0.0000 0.0000 -0.0253 0.0000 0.0000 0.0375 0.0206 ( 76.47%) 0.8745* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.2404 0.0115 0.7459 -0.0110 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0059 0.0085 11. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6151 -0.0082 0.5508 0.0572 0.0000 0.0000 0.0445 0.0000 0.0000 -0.0082 0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6096 0.0036 -0.4925 0.0155 0.0000 0.0000 0.0071 0.0000 0.0000 -0.0013 0.0085 12. (1.82090) 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0507 -0.0347 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 0.0006 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( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.1694 -0.0455 -0.8081 -0.0358 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0426 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 0.1218 -0.0152 0.7741 -0.0047 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0068 0.0085 14. (1.82091) 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 0.0047 0.0612 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 -0.0043 -0.0018 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( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7974 -0.0332 -0.2143 -0.0474 0.0000 0.0000 0.0198 0.0000 0.0000 0.0406 -0.0206 ( 76.47%) 0.8745* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7661 -0.0038 0.1648 -0.0154 0.0000 0.0000 0.0031 0.0000 0.0000 0.0065 -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 0.0000 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. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0080 0.0338 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.01%)p 1.00( 99.99%) 24. (0.00001) RY*( 3) H 1 s( 0.15%)p99.99( 99.85%) 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 0.1146 0.0343 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 0.0001 0.2857 -0.9583 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.90( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0253 -0.0239 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.08%)p99.99( 99.92%) 32. (0.00001) RY*( 3) H 3 s( 0.07%)p99.99( 99.93%) 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 -0.0277 -0.1163 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 0.9728 -0.2317 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.92( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0333 -0.0099 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.14%)p99.99( 99.86%) 40. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 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 -0.0869 0.0822 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 0.6871 0.7266 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.89( 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 0.0300 -0.0093 -0.2075 -0.0392 -0.8697 0.0000 0.0000 0.1993 0.0000 0.0000 -0.3947 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0796 0.9694 0.0189 -0.2312 0.0000 0.0000 -0.0120 0.0000 0.0000 -0.0062 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0164 0.0000 0.9737 -0.2224 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0053 -0.0069 0.0397 -0.0289 0.1666 0.0000 0.0000 0.1438 0.0000 0.0000 -0.2846 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 0.0001 0.0001 -0.0561 -0.0178 0.0134 0.0042 0.0000 0.0000 -0.8910 0.0000 0.0000 -0.4500 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1353 0.9213 0.0018 -0.0313 0.0075 -0.1317 0.0000 0.0000 -0.1523 0.0000 0.0000 0.3018 0.0135 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.15%)d 0.58( 36.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7947 0.0000 -0.1225 -0.5945 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 36.97%)d 1.70( 63.03%) 54. (0.00000) RY*( 9) B 7 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.73%) 55. (0.00001) RY*(10) B 7 s( 0.18%)p 1.41( 0.25%)d99.99( 99.57%) 56. (0.00332) RY*( 1) B 8 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0386 0.8569 0.0115 0.2553 0.0000 0.0000 0.2421 0.0000 0.0000 0.3700 -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 0.0234 -0.2845 -0.0784 0.9551 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0074 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 -0.0158 0.0000 -0.2942 0.9544 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.27%) 0.0000 0.0144 0.9311 0.0054 0.0285 -0.1642 0.0085 -0.0490 0.0000 0.0000 0.1746 0.0000 0.0000 0.2669 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 -0.0001 0.0165 0.0053 -0.0552 -0.0176 0.0000 0.0000 0.8352 0.0000 0.0000 -0.5466 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 0.1352 0.9214 -0.0074 0.1297 -0.0022 0.0386 0.0000 0.0000 -0.1850 0.0000 0.0000 -0.2829 0.0135 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.16%)d 0.58( 36.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7947 0.0000 0.5762 0.1906 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 26.31%)p 0.57( 14.97%)d 2.23( 58.72%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 36.96%)d 1.71( 63.04%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.40( 0.25%)d99.99( 99.57%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.10%)d99.99( 19.79%) 0.0000 -0.0053 0.0133 0.0300 -0.0293 -0.6496 0.0277 0.6144 0.0000 0.0000 -0.4416 0.0000 0.0000 0.0247 -0.0480 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 -0.0562 0.6848 -0.0595 0.7240 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0136 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 0.6794 0.7320 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 s( 86.71%)p 0.03( 3.03%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0216 0.1245 0.0204 -0.1178 0.0000 0.0000 -0.3184 0.0000 0.0000 0.0178 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 0.0001 0.0000 0.0396 0.0126 0.0419 0.0134 0.0000 0.0000 0.0558 0.0000 0.0000 0.9966 0.0000 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 0.9214 0.0056 -0.0984 -0.0053 0.0930 0.0000 0.0000 0.3375 0.0000 0.0000 -0.0189 0.0135 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.15%)d 0.58( 36.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7947 0.0000 -0.4535 0.4035 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 15.00%)d 2.23( 58.70%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.97%)d 1.70( 63.03%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.44( 6.79%) 0.0000 -0.0249 0.0790 -0.0183 -0.0028 -0.6988 0.0027 0.6607 0.0000 0.0000 0.2602 0.0000 0.0000 -0.0145 -0.0001 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0007 0.6837 0.0007 0.7231 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0976 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8796 0.1934 -0.0037 -0.0248 0.0035 0.0235 0.0000 0.0000 -0.3791 0.0000 0.0000 0.0211 -0.2089 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.10%)d 0.72( 41.90%) 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( 99.69%)p 0.00( 0.10%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.90%)d 1.39( 58.10%) 84. (0.00001) RY*( 9) N 10 s( 13.34%)p 0.54( 7.23%)d 5.95( 79.43%) 85. (0.00001) RY*(10) N 10 s( 5.23%)p 0.01( 0.03%)d18.13( 94.74%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.42( 6.79%) 0.0000 -0.0249 0.0791 -0.0184 0.0037 0.9216 0.0011 0.2749 0.0000 0.0000 -0.1427 0.0000 0.0000 -0.2181 -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 -0.0003 -0.2845 0.0009 0.9537 0.0000 0.0000 0.0819 0.0000 0.0000 -0.0535 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.11%)p 0.00( 0.12%)d 0.23( 18.77%) 0.0000 -0.0044 0.8796 0.1934 0.0048 0.0327 0.0014 0.0097 0.0000 0.0000 0.2078 0.0000 0.0000 0.3177 -0.2088 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.52%) 95. (0.00001) RY*(10) N 11 s( 5.32%)p 0.01( 0.04%)d17.81( 94.65%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.40( 6.79%) 0.0000 -0.0249 0.0792 -0.0184 -0.0009 -0.2229 -0.0038 -0.9355 0.0000 0.0000 -0.1175 0.0000 0.0000 0.2326 -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 0.0000 0.0000 0.0009 0.9681 -0.0002 -0.2306 0.0000 0.0000 -0.0873 0.0000 0.0000 -0.0441 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.10%)p 0.00( 0.12%)d 0.23( 18.78%) 0.0000 -0.0044 0.8795 0.1935 -0.0012 -0.0079 -0.0049 -0.0331 0.0000 0.0000 0.1713 0.0000 0.0000 -0.3388 -0.2089 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 104. (0.00001) RY*( 9) N 12 s( 13.26%)p 0.54( 7.21%)d 6.00( 79.52%) 105. (0.00001) RY*(10) N 12 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 106. (0.00613) BD*( 1) H 1 - B 7 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0044 0.0187 0.0000 ( 54.03%) -0.7351* B 7 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 -0.1830 0.0062 -0.7683 0.0262 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0211 0.0098 107. (0.01234) BD*( 1) H 2 - N 11 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0283 -0.0084 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 0.8417 0.0125 0.2509 0.0037 0.0000 0.0000 0.0067 0.0000 0.0000 0.0102 -0.0119 108. (0.00613) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0139 -0.0132 0.0000 ( 54.03%) -0.7351* B 9 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 -0.5739 0.0195 0.5427 -0.0185 0.0000 0.0000 0.0236 0.0000 0.0000 -0.0013 0.0098 109. (0.01234) BD*( 1) H 4 - N 12 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0068 -0.0287 0.0000 ( 28.08%) -0.5299* N 12 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 0.0113 -0.0006 0.2035 0.0030 0.8544 0.0127 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0109 0.0119 110. (0.00613) BD*( 1) H 5 - B 8 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0184 -0.0055 0.0000 ( 54.03%) -0.7351* B 8 s( 37.48%)p 1.67( 62.45%)d 0.00( 0.07%) 0.0006 -0.6121 -0.0129 0.0016 0.7569 -0.0258 0.2256 -0.0077 0.0000 0.0000 -0.0129 0.0000 0.0000 -0.0198 0.0098 111. (0.01234) BD*( 1) H 6 - N 10 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0215 0.0203 0.0000 ( 28.08%) -0.5299* N 10 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4775 0.0114 -0.0006 0.6381 0.0095 -0.6035 -0.0090 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0007 0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7845 -0.0537 -0.2573 0.0215 0.0000 0.0000 0.0293 0.0000 0.0000 0.0344 -0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7313 -0.0116 0.2816 0.0108 0.0000 0.0000 0.0047 0.0000 0.0000 0.0055 -0.0085 113. (0.17641) 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 -0.0554 -0.0265 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 0.0037 -0.0028 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( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.5843 0.0576 -0.5834 -0.0050 0.0000 0.0000 -0.0451 0.0000 0.0000 -0.0032 -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 -0.5258 0.0153 0.5811 0.0044 0.0000 0.0000 -0.0072 0.0000 0.0000 -0.0005 -0.0085 115. (0.01539) BD*( 1) B 8 - N 10 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.2131 0.0244 -0.7977 -0.0524 0.0000 0.0000 -0.0253 0.0000 0.0000 0.0375 0.0206 ( 23.53%) -0.4851* N 10 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.2404 0.0115 0.7459 -0.0110 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0059 0.0085 116. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.6151 -0.0082 0.5508 0.0572 0.0000 0.0000 0.0445 0.0000 0.0000 -0.0082 0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6096 0.0036 -0.4925 0.0155 0.0000 0.0000 0.0071 0.0000 0.0000 -0.0013 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 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0507 -0.0347 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 0.0006 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( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.1694 -0.0455 -0.8081 -0.0358 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0426 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 0.1218 -0.0152 0.7741 -0.0047 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0068 0.0085 119. (0.17642) 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 0.0047 0.0612 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 -0.0043 -0.0018 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( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7974 -0.0332 -0.2143 -0.0474 0.0000 0.0000 0.0198 0.0000 0.0000 0.0406 -0.0206 ( 23.53%) -0.4851* N 12 s( 38.55%)p 1.59( 61.43%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7661 -0.0038 0.1648 -0.0154 0.0000 0.0000 0.0031 0.0000 0.0000 0.0065 -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 90.0 198.0 90.0 195.7 2.3 90.0 22.1 4.1 8. BD ( 2) B 7 - N 10 90.0 198.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 315.2 90.0 317.5 2.3 90.0 131.1 4.1 10. BD ( 1) B 8 - N 10 90.0 75.2 90.0 77.5 2.3 90.0 251.1 4.1 11. BD ( 1) B 8 - N 12 90.0 318.0 90.0 315.7 2.3 90.0 142.1 4.1 12. BD ( 2) B 8 - N 12 90.0 318.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) B 9 - N 11 90.0 78.0 90.0 75.7 2.3 90.0 262.1 4.1 14. BD ( 2) B 9 - N 11 90.0 78.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) B 9 - N 12 90.0 195.2 90.0 197.5 2.3 90.0 11.1 4.1 113. BD*( 2) B 7 - N 10 90.0 198.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) B 8 - N 12 90.0 318.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) B 9 - N 11 90.0 78.0 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 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 7 /115. BD*( 1) B 8 - N 10 3.38 0.91 0.050 1. BD ( 1) H 1 - B 7 /118. BD*( 1) B 9 - N 11 3.38 0.91 0.050 2. BD ( 1) H 2 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /118. BD*( 1) B 9 - N 11 1.12 1.12 0.032 2. BD ( 1) H 2 - N 11 /120. BD*( 1) B 9 - N 12 1.83 1.12 0.040 3. BD ( 1) H 3 - B 9 / 86. RY*( 1) N 11 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /116. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 12 /115. BD*( 1) B 8 - N 10 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /116. BD*( 1) B 8 - N 12 1.12 1.12 0.032 4. BD ( 1) H 4 - N 12 /118. BD*( 1) B 9 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 12 /120. BD*( 1) B 9 - N 12 1.12 1.12 0.032 5. BD ( 1) H 5 - B 8 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 5. BD ( 1) H 5 - B 8 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 5. BD ( 1) H 5 - B 8 /120. BD*( 1) B 9 - N 12 3.38 0.91 0.050 6. BD ( 1) H 6 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 6. BD ( 1) H 6 - N 10 /115. BD*( 1) B 8 - N 10 1.12 1.12 0.032 6. BD ( 1) H 6 - N 10 /116. BD*( 1) B 8 - N 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 /107. BD*( 1) H 2 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 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 / 43. RY*( 2) H 6 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 58. RY*( 3) B 8 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 62. RY*( 7) B 8 1.17 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 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 10 1.89 1.18 0.042 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 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 10 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 10 /111. BD*( 1) H 6 - N 10 1.64 1.18 0.039 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 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 11. BD ( 1) B 8 - N 12 /109. BD*( 1) H 4 - N 12 1.64 1.18 0.039 11. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - 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 / 35. RY*( 2) H 4 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 1.17 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 /106. BD*( 1) H 1 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 11 /107. BD*( 1) H 2 - N 11 1.64 1.18 0.039 13. BD ( 1) B 9 - N 11 /109. BD*( 1) H 4 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 11 /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 / 27. RY*( 2) H 2 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 1.17 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 11 1.89 1.18 0.042 15. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 12 1.64 1.18 0.039 15. BD ( 1) B 9 - N 12 /110. BD*( 1) H 5 - B 8 1.52 1.20 0.038 15. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 10 0.64 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 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 10 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 10 0.94 7.14 0.074 17. CR ( 1) B 8 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /120. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 11 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /114. BD*( 1) B 7 - N 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 7 1.98671 -0.40395 115(v),118(v),86(v),76(v) 2. BD ( 1) H 2 - N 11 1.98495 -0.61476 120(v),112(v),118(g),114(g) 46(v),66(v) 3. BD ( 1) H 3 - B 9 1.98671 -0.40395 116(v),114(v),86(v),96(v) 4. BD ( 1) H 4 - N 12 1.98495 -0.61475 118(v),115(v),116(g),120(g) 56(v),66(v) 5. BD ( 1) H 5 - B 8 1.98671 -0.40396 112(v),120(v),96(v),76(v) 6. BD ( 1) H 6 - N 10 1.98495 -0.61475 114(v),116(v),112(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68870 115(g),107(v),111(g),110(v) 57(v),116(v) 8. BD ( 2) B 7 - N 10 1.82091 -0.27138 117(v),62(v),58(v),43(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68868 118(g),111(v),107(g),108(v) 67(v),120(v) 10. BD ( 1) B 8 - N 10 1.98438 -0.68870 112(g),109(v),111(g),106(v) 47(v),114(v) 11. BD ( 1) B 8 - N 12 1.98438 -0.68871 120(g),111(v),109(g),108(v) 67(v),118(v) 12. BD ( 2) B 8 - N 12 1.82090 -0.27138 119(v),72(v),68(v),35(v) 117(g) 13. BD ( 1) B 9 - N 11 1.98438 -0.68870 114(g),109(v),107(g),106(v) 47(v),112(v) 14. BD ( 2) B 9 - N 11 1.82091 -0.27138 113(v),52(v),48(v),27(v) 119(g) 15. BD ( 1) B 9 - N 12 1.98438 -0.68869 116(g),107(v),109(g),110(v) 57(v),115(v) 16. CR ( 1) B 7 1.99917 -6.65249 115(v),118(v),107(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 120(v),112(v),109(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65248 116(v),114(v),107(v),109(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 -14.13099 47(v),67(v),118(g),114(g) 21. CR ( 1) N 12 1.99943 -14.13098 67(v),57(v),116(g),120(g) 22. RY*( 1) H 1 0.00026 0.73510 23. RY*( 2) H 1 0.00001 2.42969 24. RY*( 3) H 1 0.00001 2.93269 25. RY*( 4) H 1 0.00001 2.22598 26. RY*( 1) H 2 0.00102 0.69917 27. RY*( 2) H 2 0.00039 2.26806 28. RY*( 3) H 2 0.00035 2.51058 29. RY*( 4) H 2 0.00001 3.01225 30. RY*( 1) H 3 0.00026 0.73507 31. RY*( 2) H 3 0.00001 2.69701 32. RY*( 3) H 3 0.00001 2.66537 33. RY*( 4) H 3 0.00001 2.22598 34. RY*( 1) H 4 0.00102 0.69919 35. RY*( 2) H 4 0.00039 2.26806 36. RY*( 3) H 4 0.00035 2.51061 37. RY*( 4) H 4 0.00001 3.01225 38. RY*( 1) H 5 0.00026 0.73510 39. RY*( 2) H 5 0.00001 2.91697 40. RY*( 3) H 5 0.00001 2.44542 41. RY*( 4) H 5 0.00001 2.22598 42. RY*( 1) H 6 0.00102 0.69920 43. RY*( 2) H 6 0.00039 2.26806 44. RY*( 3) H 6 0.00035 2.51061 45. RY*( 4) H 6 0.00001 3.01225 46. RY*( 1) B 7 0.00332 0.91840 47. RY*( 2) B 7 0.00272 0.42624 48. RY*( 3) B 7 0.00202 1.57565 49. RY*( 4) B 7 0.00072 0.92302 50. RY*( 5) B 7 0.00042 2.00888 51. RY*( 6) B 7 0.00021 2.78005 52. RY*( 7) B 7 0.00012 0.81150 53. RY*( 8) B 7 0.00000 1.14316 54. RY*( 9) B 7 0.00000 2.16841 55. RY*( 10) B 7 0.00001 1.88954 56. RY*( 1) B 8 0.00332 0.91845 57. RY*( 2) B 8 0.00272 0.42624 58. RY*( 3) B 8 0.00202 1.57568 59. RY*( 4) B 8 0.00072 0.92306 60. RY*( 5) B 8 0.00042 2.00890 61. RY*( 6) B 8 0.00021 2.78005 62. RY*( 7) B 8 0.00012 0.81141 63. RY*( 8) B 8 0.00000 2.16819 64. RY*( 9) B 8 0.00000 1.14325 65. RY*( 10) B 8 0.00001 1.88969 66. RY*( 1) B 9 0.00332 0.91850 67. RY*( 2) B 9 0.00272 0.42623 68. RY*( 3) B 9 0.00202 1.57566 69. RY*( 4) B 9 0.00072 0.92281 70. RY*( 5) B 9 0.00042 2.00888 71. RY*( 6) B 9 0.00021 2.78033 72. RY*( 7) B 9 0.00012 0.81150 73. RY*( 8) B 9 0.00000 2.16635 74. RY*( 9) B 9 0.00000 1.14311 75. RY*( 10) B 9 0.00001 1.89133 76. RY*( 1) N 10 0.00156 1.47205 77. RY*( 2) N 10 0.00095 1.19039 78. RY*( 3) N 10 0.00010 2.12829 79. RY*( 4) N 10 0.00009 1.25271 80. RY*( 5) N 10 0.00004 1.98327 81. RY*( 6) N 10 0.00003 2.50488 82. RY*( 7) N 10 0.00002 3.44359 83. RY*( 8) N 10 0.00000 1.51119 84. RY*( 9) N 10 0.00001 2.48591 85. RY*( 10) N 10 0.00001 2.22316 86. RY*( 1) N 11 0.00156 1.47210 87. RY*( 2) N 11 0.00095 1.19035 88. RY*( 3) N 11 0.00010 2.12848 89. RY*( 4) N 11 0.00009 1.25289 90. RY*( 5) N 11 0.00004 1.98325 91. RY*( 6) N 11 0.00003 2.50487 92. RY*( 7) N 11 0.00002 3.43738 93. RY*( 8) N 11 0.00000 1.51102 94. RY*( 9) N 11 0.00001 2.49396 95. RY*( 10) N 11 0.00001 2.22098 96. RY*( 1) N 12 0.00156 1.47211 97. RY*( 2) N 12 0.00095 1.19038 98. RY*( 3) N 12 0.00010 2.12871 99. RY*( 4) N 12 0.00009 1.25298 100. RY*( 5) N 12 0.00004 1.98327 101. RY*( 6) N 12 0.00003 2.50487 102. RY*( 7) N 12 0.00002 3.43682 103. RY*( 8) N 12 0.00000 1.51093 104. RY*( 9) N 12 0.00001 2.49456 105. RY*( 10) N 12 0.00001 2.22079 106. BD*( 1) H 1 - B 7 0.00613 0.50974 107. BD*( 1) H 2 - N 11 0.01234 0.49127 108. BD*( 1) H 3 - B 9 0.00613 0.50974 109. BD*( 1) H 4 - N 12 0.01234 0.49125 110. BD*( 1) H 5 - B 8 0.00613 0.50975 111. BD*( 1) H 6 - N 10 0.01234 0.49127 112. BD*( 1) B 7 - N 10 0.01539 0.50517 113. BD*( 2) B 7 - N 10 0.17641 0.06321 117(v),119(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50514 115. BD*( 1) B 8 - N 10 0.01539 0.50518 116. BD*( 1) B 8 - N 12 0.01539 0.50519 117. BD*( 2) B 8 - N 12 0.17641 0.06321 113(v),119(v),62(g),58(g) 118. BD*( 1) B 9 - N 11 0.01539 0.50516 119. BD*( 2) B 9 - N 11 0.17642 0.06319 117(v),113(v),72(g),68(g) 120. BD*( 1) B 9 - N 12 0.01539 0.50515 ------------------------------- Total Lewis 41.27978 ( 98.2852%) Valence non-Lewis 0.67698 ( 1.6119%) Rydberg non-Lewis 0.04324 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-36-2\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov-20 12\0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Borazine po pulation\\0,1\H,0,0.611075,2.574446,0.000003\H,0,2.317907,0.692988,0.0 00004\H,0,1.923969,-1.816479,0.00002\H,0,-0.558736,-2.35382,0.000001\H ,0,-2.535126,-0.75795,-0.000013\H,0,-1.759117,1.660785,-0.000004\B,0,0 .335113,1.411823,0.\B,0,-1.390267,-0.415699,-0.000006\B,0,1.055128,-0. 996135,0.000007\N,0,-1.024861,0.967553,0.000001\N,0,1.350405,0.403767, -0.000003\N,0,-0.325522,-1.371308,-0.000001\\Version=EM64L-G09RevC.01\ State=1-A\HF=-242.6846038\RMSD=2.469e-09\Dipole=-0.0000015,-0.0000071, 0.0000015\Quadrupole=0.8874088,0.8870673,-1.7744761,0.0001505,0.000015 8,-0.000007\PG=C01 [X(B3H6N3)]\\@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 1 minutes 6.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 03:03:47 2012.