Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66689/Gau-23583.inp -scrdir=/home/scan-user-1/run/66689/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23584. 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=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2975053.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05748 1.27258 -0.00001 H -0.08025 2.64452 -0.00001 H -2.1308 1.14555 0.00001 H -2.25025 -1.3918 0.00002 H 0.07347 -2.41798 -0.00002 H 2.3304 -1.25289 0.00004 N 0.04277 -1.40875 -0.00001 N -1.24151 0.66738 0.00001 N 1.19877 0.74144 0. B -1.23403 -0.76328 0. B 1.27802 -0.68699 0.00001 B -0.04404 1.45018 -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.057484 1.272578 -0.000006 2 1 0 -0.080247 2.644518 -0.000011 3 1 0 -2.130799 1.145548 0.000013 4 1 0 -2.250250 -1.391801 0.000017 5 1 0 0.073473 -2.417979 -0.000022 6 1 0 2.330402 -1.252887 0.000038 7 7 0 0.042771 -1.408750 -0.000014 8 7 0 -1.241509 0.667379 0.000010 9 7 0 1.198767 0.741439 0.000000 10 5 0 -1.234031 -0.763284 0.000000 11 5 0 1.278020 -0.686990 0.000013 12 5 0 -0.044042 1.450183 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540101 0.000000 3 H 4.190209 2.540015 0.000000 4 H 5.065125 4.582661 2.540159 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540169 4.582684 5.065057 4.582758 2.539915 7 N 3.353892 4.055134 3.353930 2.293084 1.009696 8 N 3.354045 2.292947 1.009694 2.292985 3.353895 9 N 1.009705 2.292943 3.354000 4.055420 3.353835 10 B 3.870246 3.597823 2.108988 1.194879 2.108929 11 B 2.108903 3.597754 3.870173 3.597978 2.108852 12 B 2.109018 1.194884 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055363 2.441247 0.000000 9 N 2.293019 2.441237 2.441400 0.000000 10 B 3.597901 1.430682 1.430683 2.860541 0.000000 11 B 1.194884 1.430656 2.860479 1.430626 2.513209 12 B 3.597857 2.860251 1.430632 1.430696 2.513068 11 12 11 B 0.000000 12 B 2.513037 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.055708 1.275444 -0.000006 2 1 0 -0.083933 2.644404 -0.000011 3 1 0 -2.132394 1.142577 0.000013 4 1 0 -2.248308 -1.394936 0.000017 5 1 0 0.076843 -2.417874 -0.000022 6 1 0 2.332146 -1.249638 0.000038 7 7 0 0.044734 -1.408689 -0.000014 8 7 0 -1.242438 0.665648 0.000010 9 7 0 1.197732 0.743109 0.000000 10 5 0 -1.232966 -0.765003 0.000000 11 5 0 1.278976 -0.685208 0.000013 12 5 0 -0.046063 1.450120 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688995 5.2681285 2.6342570 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 197.7453149109 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) = -242.684597799 A.U. after 12 cycles Convg = 0.2928D-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 -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88501 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98914 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90058 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14831 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 1 1 H 1S 0.00021 0.00000 0.00008 -0.00020 -0.00008 2 2S -0.00041 -0.00001 -0.00020 -0.00003 0.00047 3 3PX 0.00009 0.00000 0.00000 -0.00009 -0.00038 4 3PY 0.00005 0.00001 0.00000 -0.00001 0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 -0.00001 0.00001 -0.00040 -0.00073 7 2S 0.00002 0.00000 0.00005 0.00355 0.00155 8 3PX -0.00001 0.00000 0.00000 -0.00005 0.00005 9 3PY 0.00001 -0.00001 0.00002 0.00004 -0.00012 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00003 -0.00014 0.00017 -0.00018 -0.00010 12 2S 0.00003 0.00026 -0.00037 0.00037 0.00011 13 3PX 0.00003 0.00007 -0.00005 0.00014 0.00033 14 3PY -0.00002 -0.00004 0.00003 -0.00034 0.00039 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00000 0.00001 -0.00083 0.00019 17 2S 0.00002 0.00000 0.00006 0.00329 0.00210 18 3PX 0.00001 -0.00001 -0.00002 0.00006 -0.00014 19 3PY 0.00000 0.00001 -0.00001 0.00004 -0.00004 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00003 0.00015 0.00016 -0.00019 -0.00012 22 2S 0.00004 -0.00028 -0.00036 0.00031 -0.00024 23 3PX -0.00001 0.00000 0.00000 -0.00028 0.00025 24 3PY 0.00003 -0.00008 -0.00005 0.00024 -0.00007 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00001 0.00001 0.00001 -0.00032 -0.00027 27 2S 0.00002 0.00001 0.00005 0.00360 0.00182 28 3PX 0.00001 0.00001 0.00001 0.00004 0.00004 29 3PY -0.00001 0.00000 0.00000 -0.00007 0.00007 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.18756 0.71704 0.66023 -0.00012 0.00019 32 2S -0.00654 0.02513 0.02322 0.00080 0.00055 33 2PX 0.00000 0.00001 0.00001 -0.00014 0.00012 34 2PY 0.00009 -0.00033 -0.00029 0.00034 0.00007 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00090 0.00325 0.00286 -0.00703 -0.00472 37 3PX -0.00002 -0.00002 0.00001 0.00170 -0.00139 38 3PY -0.00009 0.00009 -0.00008 -0.00428 -0.00162 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00162 -0.00624 -0.00577 0.00031 0.00036 41 4YY 0.00154 -0.00603 -0.00563 -0.00005 0.00040 42 4ZZ 0.00162 -0.00613 -0.00560 0.00057 0.00026 43 4XY -0.00002 -0.00002 0.00000 -0.00016 0.00016 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.18061 -0.68626 0.69402 -0.00015 -0.00003 47 2S -0.00630 -0.02405 0.02441 0.00078 0.00043 48 2PX 0.00008 0.00028 -0.00027 0.00026 0.00026 49 2PY -0.00004 -0.00015 0.00014 -0.00027 0.00013 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00087 -0.00312 0.00302 -0.00688 -0.00381 52 3PX -0.00009 -0.00008 -0.00006 -0.00328 -0.00327 53 3PY 0.00002 0.00006 0.00004 0.00326 -0.00148 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00148 0.00582 -0.00594 -0.00012 0.00029 56 4YY 0.00156 0.00591 -0.00604 0.00030 -0.00007 57 4ZZ 0.00156 0.00587 -0.00589 0.00058 0.00029 58 4XY 0.00002 0.00011 -0.00007 0.00010 0.00025 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S 0.95783 0.01101 0.26016 0.00009 -0.00025 62 2S 0.03360 0.00039 0.00920 0.00090 0.00032 63 2PX 0.00037 0.00000 0.00009 -0.00022 -0.00029 64 2PY 0.00023 0.00000 0.00005 -0.00012 -0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00430 0.00005 0.00105 -0.00788 -0.00288 67 3PX -0.00006 -0.00001 0.00012 0.00332 0.00312 68 3PY -0.00004 0.00002 0.00007 0.00179 0.00028 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00815 -0.00007 -0.00228 0.00037 -0.00013 71 4YY -0.00827 -0.00012 -0.00229 0.00041 -0.00021 72 4ZZ -0.00817 -0.00009 -0.00218 0.00054 0.00033 73 4XY 0.00014 -0.00001 0.00001 -0.00010 -0.00025 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 B 1S 0.00000 0.00000 0.00001 0.91172 -0.37664 77 2S -0.00004 0.00001 0.00024 0.05202 -0.02139 78 2PX -0.00005 0.00026 0.00027 0.00177 -0.00027 79 2PY -0.00003 -0.00041 0.00018 0.00109 -0.00022 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00026 -0.00001 -0.00067 -0.00902 0.00555 82 3PX 0.00010 -0.00019 -0.00010 0.00279 0.00431 83 3PY 0.00006 0.00031 -0.00007 0.00165 0.00219 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00004 0.00018 0.00014 -0.00787 0.00369 86 4YY -0.00006 -0.00017 0.00024 -0.00778 0.00362 87 4ZZ 0.00002 0.00000 -0.00007 -0.00938 0.00392 88 4XY 0.00003 -0.00010 -0.00011 -0.00002 0.00052 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 B 1S 0.00000 0.00000 0.00001 0.22188 0.25939 92 2S 0.00013 0.00011 0.00018 0.01274 0.01483 93 2PX 0.00003 -0.00025 -0.00028 -0.00078 -0.00068 94 2PY 0.00043 -0.00014 -0.00001 0.00047 0.00025 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00041 -0.00042 -0.00042 -0.00072 -0.00210 97 3PX -0.00005 0.00021 0.00009 -0.00489 -0.00260 98 3PY -0.00031 0.00010 0.00007 0.00307 0.00044 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00006 0.00015 0.00014 -0.00125 -0.00235 101 4YY 0.00028 0.00005 0.00012 -0.00187 -0.00189 102 4ZZ -0.00004 -0.00004 -0.00005 -0.00225 -0.00266 103 4XY -0.00004 0.00012 0.00011 -0.00021 -0.00031 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.32451 0.88118 107 2S 0.00013 -0.00010 0.00018 0.01859 0.05023 108 2PX 0.00040 0.00024 -0.00014 0.00009 0.00001 109 2PY -0.00017 0.00015 -0.00025 -0.00109 -0.00177 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00041 0.00040 -0.00044 -0.00196 -0.00958 112 3PX -0.00030 -0.00018 0.00011 0.00063 -0.00042 113 3PY 0.00009 -0.00014 0.00005 -0.00537 -0.00024 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00018 -0.00014 0.00021 -0.00277 -0.00752 116 4YY 0.00003 -0.00004 0.00006 -0.00222 -0.00800 117 4ZZ -0.00004 0.00004 -0.00005 -0.00331 -0.00909 118 4XY -0.00018 -0.00012 0.00008 0.00020 -0.00018 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 -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 1 1 H 1S -0.00006 0.07131 -0.10888 -0.07977 -0.15888 2 2S 0.00023 0.00672 -0.02267 -0.01661 -0.08546 3 3PX 0.00013 -0.00802 0.01179 0.00866 0.00709 4 3PY -0.00050 -0.00498 0.00734 0.00534 0.00440 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 0.01313 0.00148 -0.01359 -0.01441 7 2S 0.00140 -0.00098 -0.00023 0.00200 -0.00442 8 3PX 0.00006 0.00006 -0.00168 -0.00025 -0.00007 9 3PY 0.00011 -0.00180 -0.00028 0.00210 0.00219 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00009 0.07132 0.12352 -0.05442 -0.15890 12 2S -0.00036 0.00671 0.02571 -0.01133 -0.08547 13 3PX -0.00017 0.00832 0.01388 -0.00613 -0.00735 14 3PY 0.00000 -0.00446 -0.00745 0.00325 0.00394 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00003 0.01312 0.01103 0.00808 -0.01441 17 2S 0.00131 -0.00098 -0.00163 -0.00120 -0.00443 18 3PX -0.00001 0.00153 0.00093 0.00179 -0.00186 19 3PY -0.00010 0.00095 0.00176 -0.00050 -0.00116 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00005 0.07132 -0.01464 0.13419 -0.15886 22 2S 0.00035 0.00671 -0.00304 0.02793 -0.08545 23 3PX 0.00041 -0.00030 0.00003 -0.00055 0.00026 24 3PY 0.00023 0.00943 -0.00187 0.01711 -0.00834 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00074 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0.52877 27 2S 0.55188 28 3PX 0.00408 29 3PY 0.00147 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77182 33 2PX 0.88735 34 2PY 0.80687 35 2PZ 0.86380 36 3S 0.79859 37 3PX 0.33530 38 3PY 0.35001 39 3PZ 0.68628 40 4XX -0.00296 41 4YY -0.00373 42 4ZZ -0.01870 43 4XY 0.00305 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82478 49 2PY 0.86945 50 2PZ 0.86381 51 3S 0.79860 52 3PX 0.34670 53 3PY 0.33860 54 3PZ 0.68626 55 4XX -0.00531 56 4YY -0.00488 57 4ZZ -0.01870 58 4XY 0.00655 59 4XZ 0.00068 60 4YZ 0.00100 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82919 64 2PY 0.86504 65 2PZ 0.86380 66 3S 0.79861 67 3PX 0.34594 68 3PY 0.33940 69 3PZ 0.68627 70 4XX -0.00554 71 4YY -0.00520 72 4ZZ -0.01870 73 4XY 0.00710 74 4XZ 0.00072 75 4YZ 0.00097 76 10 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63320 79 2PY 0.61260 80 2PZ 0.25163 81 3S 0.24547 82 3PX 0.09691 83 3PY 0.06148 84 3PZ 0.16725 85 4XX 0.02627 86 4YY 0.02920 87 4ZZ -0.02133 88 4XY 0.02955 89 4XZ 0.00850 90 4YZ 0.01331 91 11 B 1S 1.99177 92 2S 0.54679 93 2PX 0.63572 94 2PY 0.61009 95 2PZ 0.25164 96 3S 0.24547 97 3PX 0.10131 98 3PY 0.05710 99 3PZ 0.16727 100 4XX 0.02566 101 4YY 0.02932 102 4ZZ -0.02133 103 4XY 0.03003 104 4XZ 0.00791 105 4YZ 0.01390 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.59978 109 2PY 0.64601 110 2PZ 0.25162 111 3S 0.24551 112 3PX 0.03940 113 3PY 0.11904 114 3PZ 0.16732 115 4XX 0.02928 116 4YY 0.02268 117 4ZZ -0.02133 118 4XY 0.03305 119 4XZ 0.01630 120 4YZ 0.00550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455268 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455300 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779584 7 N 0.002243 -0.000062 0.002242 -0.037318 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037332 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037322 10 B 0.000831 0.002907 -0.030036 0.383123 -0.030043 0.002908 11 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 0.000831 -0.030045 -0.030036 2 H -0.000062 -0.037335 -0.037336 0.002907 0.002908 0.383129 3 H 0.002242 0.356197 0.002241 -0.030036 0.000832 -0.030052 4 H -0.037318 -0.037332 -0.000062 0.383123 0.002907 0.002907 5 H 0.356193 0.002242 0.002242 -0.030043 -0.030047 0.000833 6 H -0.037331 -0.000062 -0.037322 0.002908 0.383118 0.002906 7 N 6.334984 -0.026633 -0.026659 0.460201 0.460188 -0.017047 8 N -0.026633 6.335000 -0.026635 0.460145 -0.017041 0.460208 9 N -0.026659 -0.026635 6.335005 -0.017026 0.460193 0.460186 10 B 0.460201 0.460145 -0.017026 3.477632 -0.009031 -0.009021 11 B 0.460188 -0.017041 0.460193 -0.009031 3.477683 -0.009014 12 B -0.017047 0.460208 0.460186 -0.009021 -0.009014 3.477727 Mulliken atomic charges: 1 1 H 0.250388 2 H -0.086718 3 H 0.250379 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.471002 8 N -0.470997 9 N -0.471034 10 B 0.307410 11 B 0.307349 12 B 0.307272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220623 8 N -0.220617 9 N -0.220646 10 B 0.220706 11 B 0.220626 12 B 0.220554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3678 YYY= -14.3249 ZZZ= 0.0000 XYY= 1.3678 XXY= 14.3262 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0031 XXXZ= -0.0005 YYYX= -0.0015 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2848 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453149109D+02 E-N=-9.594932691789D+02 KE= 2.403800917978D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315461 21.954822 2 O -14.315458 21.954830 3 O -14.315456 21.954770 4 O -6.746795 10.796164 5 O -6.746785 10.795265 6 O -6.746779 10.795066 7 O -0.888520 1.824992 8 O -0.835134 1.979210 9 O -0.835125 1.979208 10 O -0.551332 1.276497 11 O -0.524558 1.473073 12 O -0.524540 1.473061 13 O -0.434021 1.481270 14 O -0.433996 1.481362 15 O -0.431977 1.596576 16 O -0.386495 0.902898 17 O -0.361301 1.143106 18 O -0.319961 1.188472 19 O -0.319935 1.188509 20 O -0.275909 1.475451 21 O -0.275902 1.475444 22 V 0.024212 1.052931 23 V 0.024227 1.052950 24 V 0.089536 1.039947 25 V 0.118249 1.085563 26 V 0.118253 1.085562 27 V 0.124965 1.392495 28 V 0.169036 1.091871 29 V 0.196437 1.111786 30 V 0.196449 1.111720 31 V 0.242527 0.752732 32 V 0.271833 1.069748 33 V 0.271844 1.069771 34 V 0.287022 1.027212 35 V 0.345599 1.607739 36 V 0.345632 1.607881 37 V 0.421069 1.588722 38 V 0.454954 1.253574 39 V 0.454964 1.253628 40 V 0.479093 1.517058 41 V 0.479134 1.516999 42 V 0.500828 1.391352 43 V 0.553023 2.133027 44 V 0.553063 2.133164 45 V 0.636767 3.007641 46 V 0.670109 2.913807 47 V 0.763892 2.073272 48 V 0.763948 2.073308 49 V 0.790177 2.857767 50 V 0.790202 2.857743 51 V 0.838043 2.552525 52 V 0.838049 2.552477 53 V 0.874277 1.928420 54 V 0.880281 2.876427 55 V 0.885012 2.845234 56 V 0.889128 2.602126 57 V 0.889142 2.602112 58 V 1.020900 2.261571 59 V 1.072190 2.406963 60 V 1.072218 2.407071 61 V 1.093475 2.039160 62 V 1.110883 2.632586 63 V 1.129020 2.032549 64 V 1.209561 2.101108 65 V 1.209605 2.101139 66 V 1.247101 2.312994 67 V 1.247129 2.313176 68 V 1.308528 2.291379 69 V 1.308560 2.291394 70 V 1.310342 2.176770 71 V 1.421669 2.745394 72 V 1.421764 2.745499 73 V 1.498531 2.514582 74 V 1.662691 3.325432 75 V 1.744718 3.159550 76 V 1.744727 3.159602 77 V 1.802665 3.023593 78 V 1.802685 3.023711 79 V 1.847935 2.817961 80 V 1.847984 2.818021 81 V 1.913981 2.886425 82 V 1.932795 3.310369 83 V 1.932859 3.310473 84 V 1.989145 3.270456 85 V 2.148687 3.311180 86 V 2.148752 3.311236 87 V 2.299234 3.603905 88 V 2.325194 3.124133 89 V 2.330753 3.548024 90 V 2.330761 3.548056 91 V 2.347350 3.141288 92 V 2.347358 3.141277 93 V 2.356633 3.796512 94 V 2.376929 3.711670 95 V 2.376951 3.711677 96 V 2.441158 3.419842 97 V 2.472458 3.627366 98 V 2.496139 3.784187 99 V 2.496221 3.783993 100 V 2.598402 3.553941 101 V 2.598410 3.553964 102 V 2.711242 4.140377 103 V 2.711258 4.140409 104 V 2.735322 3.729372 105 V 2.900575 4.501574 106 V 2.900612 4.501721 107 V 2.901361 4.660920 108 V 3.113370 4.564091 109 V 3.148284 4.609332 110 V 3.148305 4.609322 111 V 3.152460 5.005891 112 V 3.442238 5.692686 113 V 3.442272 5.692768 114 V 3.565769 6.697379 115 V 3.629109 7.638124 116 V 3.629142 7.638130 117 V 4.020352 7.867558 118 V 4.166192 9.795160 119 V 4.166238 9.795101 120 V 4.313085 8.870506 Total kinetic energy from orbitals= 2.403800917978D+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: Title Card Required Storage needed: 43764 in NPA, 58119 in NBO ( 917503184 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16533 2 H 1 S Ryd( 2S) 0.00101 0.62895 3 H 1 px Ryd( 2p) 0.00048 2.93102 4 H 1 py Ryd( 2p) 0.00040 2.67249 5 H 1 pz Ryd( 2p) 0.00039 2.26813 6 H 2 S Val( 1S) 1.07586 0.01004 7 H 2 S Ryd( 2S) 0.00025 0.73746 8 H 2 px Ryd( 2p) 0.00001 2.40010 9 H 2 py Ryd( 2p) 0.00042 2.96276 10 H 2 pz Ryd( 2p) 0.00001 2.22603 11 H 3 S Val( 1S) 0.56574 0.16533 12 H 3 S Ryd( 2S) 0.00101 0.62895 13 H 3 px Ryd( 2p) 0.00049 2.96299 14 H 3 py Ryd( 2p) 0.00039 2.64057 15 H 3 pz Ryd( 2p) 0.00039 2.26814 16 H 4 S Val( 1S) 1.07585 0.01002 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00030 2.80662 19 H 4 py Ryd( 2p) 0.00012 2.55621 20 H 4 pz Ryd( 2p) 0.00001 2.22601 21 H 5 S Val( 1S) 0.56575 0.16533 22 H 5 S Ryd( 2S) 0.00101 0.62898 23 H 5 px Ryd( 2p) 0.00035 2.51130 24 H 5 py Ryd( 2p) 0.00053 3.09230 25 H 5 pz Ryd( 2p) 0.00039 2.26814 26 H 6 S Val( 1S) 1.07586 0.01002 27 H 6 S Ryd( 2S) 0.00025 0.73747 28 H 6 px Ryd( 2p) 0.00033 2.83752 29 H 6 py Ryd( 2p) 0.00010 2.52532 30 H 6 pz Ryd( 2p) 0.00001 2.22602 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38324 -0.58956 33 N 7 S Ryd( 3S) 0.00034 1.59052 34 N 7 S Ryd( 4S) 0.00002 3.78976 35 N 7 px Val( 2p) 1.60160 -0.28159 36 N 7 px Ryd( 3p) 0.00094 1.15469 37 N 7 py Val( 2p) 1.48630 -0.22337 38 N 7 py Ryd( 3p) 0.00238 1.28092 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82008 41 N 7 dxy Ryd( 3d) 0.00014 2.54237 42 N 7 dxz Ryd( 3d) 0.00004 1.98328 43 N 7 dyz Ryd( 3d) 0.00007 1.94402 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73083 45 N 7 dz2 Ryd( 3d) 0.00040 2.36137 46 N 8 S Cor( 1S) 1.99943 -14.13062 47 N 8 S Val( 2S) 1.38323 -0.58957 48 N 8 S Ryd( 3S) 0.00034 1.59060 49 N 8 S Ryd( 4S) 0.00002 3.78965 50 N 8 px Val( 2p) 1.51196 -0.23634 51 N 8 px Ryd( 3p) 0.00206 1.25279 52 N 8 py Val( 2p) 1.57594 -0.26863 53 N 8 py Ryd( 3p) 0.00126 1.18277 54 N 8 pz Val( 2p) 1.62704 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82006 56 N 8 dxy Ryd( 3d) 0.00032 2.67332 57 N 8 dxz Ryd( 3d) 0.00006 1.95278 58 N 8 dyz Ryd( 3d) 0.00005 1.97454 59 N 8 dx2y2 Ryd( 3d) 0.00022 2.59987 60 N 8 dz2 Ryd( 3d) 0.00040 2.36140 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38323 -0.58956 63 N 9 S Ryd( 3S) 0.00034 1.59067 64 N 9 S Ryd( 4S) 0.00002 3.78961 65 N 9 px Val( 2p) 1.51831 -0.23954 66 N 9 px Ryd( 3p) 0.00198 1.24587 67 N 9 py Val( 2p) 1.56961 -0.26543 68 N 9 py Ryd( 3p) 0.00134 1.18968 69 N 9 pz Val( 2p) 1.62704 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82006 71 N 9 dxy Ryd( 3d) 0.00034 2.69407 72 N 9 dxz Ryd( 3d) 0.00006 1.95493 73 N 9 dyz Ryd( 3d) 0.00005 1.97239 74 N 9 dx2y2 Ryd( 3d) 0.00019 2.57910 75 N 9 dz2 Ryd( 3d) 0.00040 2.36139 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62941 0.07002 78 B 10 S Ryd( 3S) 0.00092 0.77006 79 B 10 S Ryd( 4S) 0.00018 3.14043 80 B 10 px Val( 2p) 0.68197 0.19742 81 B 10 px Ryd( 3p) 0.00370 0.57384 82 B 10 py Val( 2p) 0.55713 0.19381 83 B 10 py Ryd( 3p) 0.00441 0.49722 84 B 10 pz Val( 2p) 0.37014 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00147 2.21229 87 B 10 dxz Ryd( 3d) 0.00073 1.52793 88 B 10 dyz Ryd( 3d) 0.00101 1.55975 89 B 10 dx2y2 Ryd( 3d) 0.00180 2.07454 90 B 10 dz2 Ryd( 3d) 0.00050 1.90436 91 B 11 S Cor( 1S) 1.99917 -6.65181 92 B 11 S Val( 2S) 0.62938 0.07005 93 B 11 S Ryd( 3S) 0.00092 0.77028 94 B 11 S Ryd( 4S) 0.00018 3.14016 95 B 11 px Val( 2p) 0.69739 0.19785 96 B 11 px Ryd( 3p) 0.00361 0.58329 97 B 11 py Val( 2p) 0.54172 0.19342 98 B 11 py Ryd( 3p) 0.00450 0.48775 99 B 11 pz Val( 2p) 0.37017 0.01428 100 B 11 pz Ryd( 3p) 0.00048 0.44325 101 B 11 dxy Ryd( 3d) 0.00153 2.18750 102 B 11 dxz Ryd( 3d) 0.00070 1.52399 103 B 11 dyz Ryd( 3d) 0.00104 1.56374 104 B 11 dx2y2 Ryd( 3d) 0.00174 2.09946 105 B 11 dz2 Ryd( 3d) 0.00050 1.90439 106 B 12 S Cor( 1S) 1.99917 -6.65182 107 B 12 S Val( 2S) 0.62938 0.07003 108 B 12 S Ryd( 3S) 0.00092 0.77012 109 B 12 S Ryd( 4S) 0.00018 3.14033 110 B 12 px Val( 2p) 0.47928 0.19163 111 B 12 px Ryd( 3p) 0.00486 0.44940 112 B 12 py Val( 2p) 0.75984 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62159 114 B 12 pz Val( 2p) 0.37019 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44319 116 B 12 dxy Ryd( 3d) 0.00190 2.03058 117 B 12 dxz Ryd( 3d) 0.00117 1.57968 118 B 12 dyz Ryd( 3d) 0.00057 1.50802 119 B 12 dx2y2 Ryd( 3d) 0.00137 2.25632 120 B 12 dz2 Ryd( 3d) 0.00050 1.90433 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43199 0.00000 0.56573 0.00228 0.56801 H 2 -0.07655 0.00000 1.07586 0.00069 1.07655 H 3 0.43198 0.00000 0.56574 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43197 0.00000 0.56575 0.00228 0.56803 H 6 -0.07655 0.00000 1.07586 0.00069 1.07655 N 7 -1.10239 1.99943 6.09818 0.00478 8.10239 N 8 -1.10238 1.99943 6.09818 0.00478 8.10238 N 9 -1.10239 1.99943 6.09818 0.00478 8.10239 B 10 0.74697 1.99917 2.23865 0.01520 4.25303 B 11 0.74696 1.99917 2.23867 0.01520 4.25304 B 12 0.74693 1.99917 2.23869 0.01520 4.25307 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06888 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 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( 0.57) H 2 1S( 1.08) H 3 1S( 0.57) H 4 1S( 1.08) H 5 1S( 0.57) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.71) N 8 [core]2S( 1.38)2p( 4.71) N 9 [core]2S( 1.38)2p( 4.71) B 10 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27976 0.72024 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28396 ( 97.613% of 30) ================== ============================ Total Lewis 41.27976 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67699 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72024 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 9 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0156 0.0000 ( 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 0.7462 0.0111 0.4631 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0054 -0.0119 2. (1.98670) BD ( 1) H 2 - B 12 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0006 -0.0192 0.0000 ( 45.97%) 0.6780* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.0251 0.0009 0.7895 -0.0269 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0236 -0.0098 3. (1.98495) BD ( 1) H 3 - N 8 ( 28.08%) 0.5299* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 71.92%) 0.8481* N 8 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7741 0.0115 -0.4148 -0.0062 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0067 0.0119 4. (1.98670) BD ( 1) H 4 - B 10 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0163 0.0101 0.0000 ( 45.97%) 0.6780* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6711 0.0229 -0.4164 0.0142 0.0000 0.0000 0.0212 0.0000 0.0000 0.0105 -0.0098 5. (1.98495) BD ( 1) H 5 - N 7 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0009 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0279 -0.0004 0.8778 0.0131 0.0000 0.0000 0.0008 0.0000 0.0000 0.0122 0.0119 6. (1.98670) BD ( 1) H 6 - B 11 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0169 0.0091 0.0000 ( 45.97%) 0.6780* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.6962 -0.0237 -0.3731 0.0127 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0131 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 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 0.7175 -0.0006 -0.3152 0.0159 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0047 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7381 -0.0230 0.3700 0.0531 0.0000 0.0000 0.0342 0.0000 0.0000 -0.0296 0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0006 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0580 -0.0202 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 11 ( 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 0.6960 0.0004 0.3602 -0.0159 0.0000 0.0000 0.0060 0.0000 0.0000 0.0040 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.7132 -0.0196 -0.4160 -0.0544 0.0000 0.0000 0.0377 0.0000 0.0000 0.0250 -0.0206 10. (1.98438) BD ( 1) N 8 - B 10 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.0362 0.0140 0.7828 -0.0076 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0072 0.0085 ( 23.53%) 0.4851* B 10 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0038 0.0374 -0.8257 -0.0441 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0451 0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6318 -0.0141 0.4636 0.0074 0.0000 0.0000 0.0068 0.0000 0.0000 0.0023 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5588 -0.0174 0.0032 -0.6895 -0.0575 -0.4542 0.0066 0.0000 0.0000 0.0427 0.0000 0.0000 0.0148 -0.0206 12. (1.82092) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0043 -0.0017 0.0000 0.0000 ( 11.79%) 0.3433* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0465 -0.0401 0.0000 0.0000 13. (1.98438) BD ( 1) N 9 - B 11 ( 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 -0.0857 -0.0135 0.7790 -0.0085 0.0000 0.0000 0.0014 0.0000 0.0000 0.0071 0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.0486 -0.0345 -0.8242 -0.0464 0.0000 0.0000 0.0085 0.0000 0.0000 0.0444 0.0206 14. (1.82090) BD ( 2) N 9 - B 11 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 -0.0029 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0115 0.0603 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 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 -0.6599 0.0136 0.4227 0.0083 0.0000 0.0000 -0.0065 0.0000 0.0000 0.0032 -0.0085 ( 23.53%) 0.4851* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7169 0.0569 -0.4095 0.0103 0.0000 0.0000 -0.0405 0.0000 0.0000 0.0201 -0.0206 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1015 0.0632 0.0000 23. (0.00039) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 24. (0.00035) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.5273 -0.8497 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0011 0.0348 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 28. (0.00001) RY*( 3) H 2 s( 0.16%)p99.99( 99.84%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00102) RY*( 1) H 3 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1054 0.0564 0.0000 31. (0.00039) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00035) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.4723 0.8814 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.93( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0295 -0.0183 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.11%)p99.99( 99.89%) 36. (0.00001) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00102) RY*( 1) H 5 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0037 -0.1195 0.0000 39. (0.00039) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 40. (0.00035) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.9995 0.0318 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.95( 98.48%) 42. (0.00026) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0307 -0.0165 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0001 0.0310 -0.0039 -0.9612 0.0000 0.0000 0.0165 0.0000 0.0000 0.2601 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9947 0.0000 0.0320 0.0000 0.0000 -0.0976 0.0000 0.0000 0.0060 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1932 0.0002 0.0010 -0.0050 -0.0341 0.0000 0.0000 -0.0238 0.0000 0.0000 -0.3785 -0.2088 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 54. (0.00001) RY*( 9) N 7 s( 13.23%)p 0.54( 7.21%)d 6.01( 79.56%) 55. (0.00001) RY*(10) N 7 s( 5.33%)p 0.01( 0.04%)d17.77( 94.64%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8477 0.0018 0.4542 0.0000 0.0000 0.2170 0.0000 0.0000 -0.1444 -0.0002 57. (0.00095) RY*( 2) N 8 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0001 0.0000 -0.0004 -0.4700 -0.0008 -0.8772 0.0000 0.0000 0.0542 0.0000 0.0000 0.0814 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.73%) 0.0000 -0.0044 0.8799 0.1932 -0.0045 -0.0301 0.0024 0.0162 0.0000 0.0000 -0.3158 0.0000 0.0000 0.2097 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 60. (0.00004) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 61. (0.00003) RY*( 6) N 8 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 62. (0.00002) RY*( 7) N 8 s( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 64. (0.00001) RY*( 9) N 8 s( 13.26%)p 0.54( 7.22%)d 6.00( 79.52%) 65. (0.00001) RY*(10) N 8 s( 5.27%)p 0.01( 0.03%)d17.97( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0033 0.8171 0.0021 0.5072 0.0000 0.0000 -0.2335 0.0000 0.0000 -0.1158 -0.0002 67. (0.00095) RY*( 2) N 9 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 -0.0001 0.0000 -0.0005 -0.5249 0.0008 0.8455 0.0000 0.0000 0.0435 0.0000 0.0000 -0.0876 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.16%)p 0.00( 0.12%)d 0.23( 18.72%) 0.0000 -0.0044 0.8800 0.1930 0.0043 0.0289 0.0027 0.0180 0.0000 0.0000 0.3395 0.0000 0.0000 0.1686 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.06%)d 0.72( 41.94%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.94%)d 1.38( 58.06%) 74. (0.00001) RY*( 9) N 9 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d18.02( 94.71%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0342 0.7599 0.0213 0.4712 0.0000 0.0000 0.3962 0.0000 0.0000 0.1963 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0431 -0.5252 -0.0695 0.8469 0.0000 0.0000 0.0060 0.0000 0.0000 -0.0120 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0155 0.0000 -0.5344 0.8437 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0253 -0.1455 0.0157 -0.0902 0.0000 0.0000 0.2856 0.0000 0.0000 0.1418 0.0306 80. (0.00042) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 -0.0001 0.0304 0.0095 -0.0490 -0.0155 0.0000 0.0000 0.4433 0.0000 0.0000 -0.8944 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0066 0.1151 -0.0041 0.0714 0.0000 0.0000 -0.3029 0.0000 0.0000 -0.1502 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.26%)d 0.58( 36.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 0.5054 0.3346 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.70%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.86%)d 1.71( 63.14%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.21( 0.22%)d99.99( 99.59%) 86. (0.00332) RY*( 1) B 11 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0355 -0.7881 0.0191 0.4223 0.0000 0.0000 -0.3682 0.0000 0.0000 0.2449 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0001 0.0000 0.0387 -0.4706 0.0721 -0.8784 0.0000 0.0000 0.0074 0.0000 0.0001 0.0112 0.0000 88. (0.00202) RY*( 3) B 11 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0476 0.0167 0.0000 0.4634 0.8847 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.71%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 -0.0262 0.1511 0.0140 -0.0808 0.0000 0.0000 -0.2656 0.0000 0.0000 0.1765 0.0306 90. (0.00042) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0001 0.0272 0.0086 0.0508 0.0161 0.0000 0.0000 0.5529 0.0000 0.0000 0.8310 0.0001 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0068 -0.1193 -0.0037 0.0639 0.0000 0.0000 0.2814 0.0000 0.0000 -0.1873 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.27%)d 0.58( 36.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7954 0.0000 -0.5428 0.2695 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 0.0013 0.0281 -0.0403 -0.8937 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.4413 -0.0480 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9961 -0.0026 0.0314 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0007 0.0000 98. (0.00202) RY*( 3) B 12 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0163 0.0000 0.9979 0.0410 0.0000 0.0000 99. (0.00072) RY*( 4) B 12 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0055 0.0009 -0.0054 -0.0297 0.1712 0.0000 0.0000 -0.0203 0.0000 0.0000 -0.3181 0.0306 100. (0.00042) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0001 0.0001 0.0576 0.0182 0.0018 0.0006 0.0000 0.0000 0.9962 0.0000 0.0000 -0.0633 0.0001 101. (0.00021) RY*( 6) B 12 s( 86.71%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 -0.0003 0.0043 0.0077 -0.1353 0.0000 0.0001 0.0213 0.0000 -0.0001 0.3374 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.25%)d 0.58( 36.75%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0026 -0.7953 0.0000 -0.0377 0.6050 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.87%)d 1.71( 63.13%) 104. (0.00000) RY*( 9) B 12 s( 26.30%)p 0.57( 14.96%)d 2.23( 58.74%) 105. (0.00001) RY*(10) B 12 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 106. (0.01234) BD*( 1) H 1 - N 9 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0251 -0.0156 0.0000 ( 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 0.7462 0.0111 0.4631 0.0069 0.0000 0.0000 0.0109 0.0000 0.0000 0.0054 -0.0119 107. (0.00614) BD*( 1) H 2 - B 12 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0006 0.0192 0.0000 ( 54.03%) -0.7351* B 12 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.0251 -0.0009 -0.7895 0.0269 0.0000 0.0000 0.0015 0.0000 0.0000 0.0236 0.0098 108. (0.01234) BD*( 1) H 3 - N 8 ( 71.92%) 0.8481* H 3 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0260 0.0140 0.0000 ( 28.08%) -0.5299* N 8 s( 22.83%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 0.7741 0.0115 -0.4148 -0.0062 0.0000 0.0000 0.0101 0.0000 0.0000 -0.0067 0.0119 109. (0.00614) BD*( 1) H 4 - B 10 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0163 -0.0101 0.0000 ( 54.03%) -0.7351* B 10 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6711 -0.0229 0.4164 -0.0142 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0105 0.0098 110. (0.01234) BD*( 1) H 5 - N 7 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 0.0009 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0279 -0.0004 0.8778 0.0131 0.0000 0.0000 0.0008 0.0000 0.0000 0.0122 0.0119 111. (0.00614) BD*( 1) H 6 - B 11 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0169 -0.0091 0.0000 ( 54.03%) -0.7351* B 11 s( 37.48%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.6962 0.0237 0.3731 -0.0127 0.0000 0.0000 0.0197 0.0000 0.0000 -0.0131 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 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 -0.7175 0.0006 0.3152 -0.0159 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0047 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.7381 0.0230 -0.3700 -0.0531 0.0000 0.0000 -0.0342 0.0000 0.0000 0.0296 -0.0206 113. (0.17640) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0006 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0580 0.0202 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 11 ( 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 -0.6960 -0.0004 -0.3602 0.0159 0.0000 0.0000 -0.0060 0.0000 0.0000 -0.0040 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 0.7132 0.0196 0.4160 0.0544 0.0000 0.0000 -0.0377 0.0000 0.0000 -0.0250 0.0206 115. (0.01539) BD*( 1) N 8 - B 10 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.0362 -0.0140 -0.7828 0.0076 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0072 -0.0085 ( 76.47%) -0.8745* B 10 s( 31.25%)p 2.19( 68.51%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0038 -0.0374 0.8257 0.0441 0.0000 0.0000 0.0028 0.0000 0.0000 -0.0451 -0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6318 0.0141 -0.4636 -0.0074 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0023 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5588 0.0174 -0.0032 0.6895 0.0575 0.4542 -0.0066 0.0000 0.0000 -0.0427 0.0000 0.0000 -0.0148 0.0206 117. (0.17641) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0043 0.0017 0.0000 0.0000 ( 88.21%) -0.9392* B 12 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0465 0.0401 0.0000 0.0000 118. (0.01539) BD*( 1) N 9 - B 11 ( 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 0.0857 0.0135 -0.7790 0.0085 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0071 -0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 -0.0486 0.0345 0.8242 0.0464 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0444 -0.0206 119. (0.17642) BD*( 2) N 9 - B 11 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 0.0029 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0115 -0.0603 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 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 0.6599 -0.0136 -0.4227 -0.0083 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0032 0.0085 ( 76.47%) -0.8745* B 12 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.7169 -0.0569 0.4095 -0.0103 0.0000 0.0000 0.0405 0.0000 0.0000 -0.0201 0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 153.3 90.0 157.3 4.1 90.0 330.9 2.3 8. BD ( 2) N 7 - B 10 90.0 153.3 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 30.4 90.0 26.3 4.1 90.0 212.7 2.3 10. BD ( 1) N 8 - B 10 90.0 270.4 90.0 266.3 4.1 90.0 92.7 2.3 11. BD ( 1) N 8 - B 12 90.0 33.3 90.0 37.3 4.1 90.0 210.9 2.3 12. BD ( 2) N 8 - B 12 90.0 33.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 11 90.0 273.3 90.0 277.3 4.1 90.0 90.9 2.3 14. BD ( 2) N 9 - B 11 90.0 273.3 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 150.4 90.0 146.3 4.1 90.0 332.7 2.3 113. BD*( 2) N 7 - B 10 90.0 153.3 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 33.3 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 11 90.0 273.3 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 - N 9 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 1. BD ( 1) H 1 - N 9 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 2. BD ( 1) H 2 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 12 /118. BD*( 1) N 9 - B 11 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 76. RY*( 1) B 10 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.90 1.53 0.033 3. BD ( 1) H 3 - N 8 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 10 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 10 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 5. BD ( 1) H 5 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /114. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /118. BD*( 1) N 9 - B 11 1.83 1.12 0.040 6. BD ( 1) H 6 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /118. BD*( 1) N 9 - B 11 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /119. BD*( 2) N 9 - B 11 37.57 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 10 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 10 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 10 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 10 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /109. BD*( 1) H 4 - B 10 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 82. RY*( 7) B 10 1.17 1.08 0.033 12. BD ( 2) N 8 - B 12 /113. BD*( 2) N 7 - B 10 37.56 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 11 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 11 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 14. BD ( 2) N 9 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 11 /102. RY*( 7) B 12 1.18 1.08 0.033 14. BD ( 2) N 9 - B 11 /117. BD*( 2) N 8 - B 12 37.57 0.33 0.100 14. BD ( 2) N 9 - B 11 /119. BD*( 2) N 9 - B 11 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 11 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 11 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /116. BD*( 1) N 8 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 20. CR ( 1) B 11 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 21. CR ( 1) B 12 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 11 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 119. BD*( 2) N 9 - B 11 / 92. RY*( 7) B 11 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 - N 9 1.98495 -0.61484 116(v),114(v),118(g),120(g) 86(v),96(v) 2. BD ( 1) H 2 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61484 120(v),112(v),116(g),115(g) 96(v),76(v) 4. BD ( 1) H 4 - B 10 1.98670 -0.40396 116(v),114(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61482 118(v),115(v),114(g),112(g) 76(v),86(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40394 112(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68870 114(g),108(v),110(g),111(v) 87(v),118(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 119(v),92(v),88(v),39(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),106(v),110(g),109(v) 77(v),115(v) 10. BD ( 1) N 8 - B 10 1.98438 -0.68869 116(g),110(v),108(g),107(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68872 115(g),106(v),108(g),109(v) 77(v),112(v) 12. BD ( 2) N 8 - B 12 1.82092 -0.27140 113(v),82(v),78(v),31(v) 117(g) 13. BD ( 1) N 9 - B 11 1.98438 -0.68872 120(g),110(v),106(g),107(v) 97(v),116(v) 14. BD ( 2) N 9 - B 11 1.82090 -0.27140 117(v),102(v),98(v),23(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68868 118(g),108(v),106(g),111(v) 87(v),114(v) 16. CR ( 1) N 7 1.99943 -14.13096 87(v),77(v),114(g),112(g) 17. CR ( 1) N 8 1.99943 -14.13096 77(v),97(v),116(g),115(g) 18. CR ( 1) N 9 1.99943 -14.13096 87(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),116(v),108(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65244 112(v),120(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65245 115(v),118(v),106(v),108(v) 22. RY*( 1) H 1 0.00102 0.69909 23. RY*( 2) H 1 0.00039 2.26813 24. RY*( 3) H 1 0.00035 2.51065 25. RY*( 4) H 1 0.00001 3.01246 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.40010 28. RY*( 3) H 2 0.00001 2.96242 29. RY*( 4) H 2 0.00001 2.22603 30. RY*( 1) H 3 0.00102 0.69908 31. RY*( 2) H 3 0.00039 2.26814 32. RY*( 3) H 3 0.00035 2.51067 33. RY*( 4) H 3 0.00001 3.01250 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.80646 36. RY*( 3) H 4 0.00001 2.55602 37. RY*( 4) H 4 0.00001 2.22601 38. RY*( 1) H 5 0.00102 0.69908 39. RY*( 2) H 5 0.00039 2.26814 40. RY*( 3) H 5 0.00035 2.51071 41. RY*( 4) H 5 0.00001 3.01253 42. RY*( 1) H 6 0.00026 0.73512 43. RY*( 2) H 6 0.00001 2.83734 44. RY*( 3) H 6 0.00001 2.52516 45. RY*( 4) H 6 0.00001 2.22602 46. RY*( 1) N 7 0.00156 1.47225 47. RY*( 2) N 7 0.00095 1.19042 48. RY*( 3) N 7 0.00010 2.12749 49. RY*( 4) N 7 0.00009 1.25370 50. RY*( 5) N 7 0.00004 1.98328 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43752 53. RY*( 8) N 7 0.00000 1.51030 54. RY*( 9) N 7 0.00001 2.49555 55. RY*( 10) N 7 0.00001 2.22074 56. RY*( 1) N 8 0.00156 1.47223 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12747 59. RY*( 4) N 8 0.00009 1.25302 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50501 62. RY*( 7) N 8 0.00002 3.44037 63. RY*( 8) N 8 0.00000 1.51098 64. RY*( 9) N 8 0.00001 2.49141 65. RY*( 10) N 8 0.00001 2.22200 66. RY*( 1) N 9 0.00156 1.47226 67. RY*( 2) N 9 0.00095 1.19036 68. RY*( 3) N 9 0.00010 2.12708 69. RY*( 4) N 9 0.00009 1.25321 70. RY*( 5) N 9 0.00004 1.98325 71. RY*( 6) N 9 0.00003 2.50502 72. RY*( 7) N 9 0.00002 3.44160 73. RY*( 8) N 9 0.00000 1.51080 74. RY*( 9) N 9 0.00001 2.49023 75. RY*( 10) N 9 0.00001 2.22230 76. RY*( 1) B 10 0.00332 0.91857 77. RY*( 2) B 10 0.00272 0.42620 78. RY*( 3) B 10 0.00202 1.57572 79. RY*( 4) B 10 0.00072 0.92290 80. RY*( 5) B 10 0.00042 2.00898 81. RY*( 6) B 10 0.00021 2.78008 82. RY*( 7) B 10 0.00012 0.81034 83. RY*( 8) B 10 0.00000 2.16670 84. RY*( 9) B 10 0.00000 1.14430 85. RY*( 10) B 10 0.00001 1.89135 86. RY*( 1) B 11 0.00332 0.91849 87. RY*( 2) B 11 0.00272 0.42621 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92302 90. RY*( 5) B 11 0.00042 2.00902 91. RY*( 6) B 11 0.00021 2.78003 92. RY*( 7) B 11 0.00012 0.81025 93. RY*( 8) B 11 0.00000 2.16668 94. RY*( 9) B 11 0.00000 1.14444 95. RY*( 10) B 11 0.00001 1.89137 96. RY*( 1) B 12 0.00332 0.91843 97. RY*( 2) B 12 0.00272 0.42621 98. RY*( 3) B 12 0.00202 1.57574 99. RY*( 4) B 12 0.00072 0.92279 100. RY*( 5) B 12 0.00042 2.00899 101. RY*( 6) B 12 0.00021 2.78022 102. RY*( 7) B 12 0.00012 0.81040 103. RY*( 8) B 12 0.00000 1.14417 104. RY*( 9) B 12 0.00000 2.16910 105. RY*( 10) B 12 0.00001 1.88895 106. BD*( 1) H 1 - N 9 0.01234 0.49147 107. BD*( 1) H 2 - B 12 0.00614 0.50983 108. BD*( 1) H 3 - N 8 0.01234 0.49148 109. BD*( 1) H 4 - B 10 0.00614 0.50981 110. BD*( 1) H 5 - N 7 0.01234 0.49148 111. BD*( 1) H 6 - B 11 0.00614 0.50981 112. BD*( 1) N 7 - B 10 0.01539 0.50519 113. BD*( 2) N 7 - B 10 0.17640 0.06321 117(v),119(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50523 115. BD*( 1) N 8 - B 10 0.01539 0.50519 116. BD*( 1) N 8 - B 12 0.01539 0.50524 117. BD*( 2) N 8 - B 12 0.17641 0.06322 113(v),119(v),102(g),98(g) 118. BD*( 1) N 9 - B 11 0.01539 0.50526 119. BD*( 2) N 9 - B 11 0.17642 0.06323 117(v),113(v),92(g),88(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50517 ------------------------------- Total Lewis 41.27976 ( 98.2851%) Valence non-Lewis 0.67699 ( 1.6119%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-2\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\\Title Card Required\\0,1\H,0,2.057484,1.272578,-0.000006\H,0,-0.080247,2.644518,- 0.000011\H,0,-2.130799,1.145548,0.000013\H,0,-2.25025,-1.391801,0.0000 17\H,0,0.073473,-2.417979,-0.000022\H,0,2.330402,-1.252887,0.000038\N, 0,0.042771,-1.40875,-0.000014\N,0,-1.241509,0.667379,0.00001\N,0,1.198 767,0.741439,0.\B,0,-1.234031,-0.763284,0.\B,0,1.27802,-0.68699,0.0000 13\B,0,-0.044042,1.450183,-0.000014\\Version=EM64L-G09RevC.01\State=1- A\HF=-242.6845978\RMSD=2.928e-09\Dipole=-0.0000738,-0.0000927,-0.00001 47\Quadrupole=0.8875387,0.8860039,-1.7735426,0.0001493,-0.0000232,0.00 00229\PG=C01 [X(B3H6N3)]\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 44.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 14:30:00 2012.