Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101168/Gau-9051.inp" -scrdir="/home/scan-user-1/run/101168/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8133815.cx1b/rwf ---------------------------------------------------- # rb3lyp/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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.10189 2.41708 0. H -2.34508 1.22531 -0.00001 H -2.04231 -1.29679 0.00002 H 0.11138 -2.64355 0.00001 H 2.1442 -1.12031 -0.00001 H 2.23369 1.41825 0.00003 N 1.24924 -0.65272 -0.00001 N -1.18989 -0.7555 0.00001 N -0.05934 1.40823 0. B -1.28601 0.67192 -0.00001 B 1.22491 0.77776 0.00001 B 0.06111 -1.44967 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.101886 2.417083 -0.000001 2 1 0 -2.345084 1.225308 -0.000007 3 1 0 -2.042307 -1.296789 0.000018 4 1 0 0.111382 -2.643550 0.000015 5 1 0 2.144201 -1.120309 -0.000015 6 1 0 2.233689 1.418249 0.000032 7 7 0 1.249238 -0.652725 -0.000012 8 7 0 -1.189893 -0.755504 0.000010 9 7 0 -0.059343 1.408226 0.000000 10 5 0 -1.286014 0.671918 -0.000015 11 5 0 1.224908 0.777760 0.000012 12 5 0 0.061106 -1.449672 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065125 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190226 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582838 2.540135 7 N 3.353991 4.055386 3.353965 2.293055 1.009749 8 N 3.353963 2.293050 1.009752 2.293041 3.353993 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 2.108971 1.194935 2.108978 3.597922 3.870200 11 B 2.108972 3.597935 3.870199 3.597958 2.108972 12 B 3.870189 3.597954 2.108962 1.194936 2.108972 6 7 8 9 10 6 H 0.000000 7 N 2.293050 0.000000 8 N 4.055381 2.441296 0.000000 9 N 2.293054 2.441291 2.441284 0.000000 10 B 3.597960 2.860451 1.430654 1.430689 0.000000 11 B 1.194934 1.430691 2.860447 1.430660 2.513151 12 B 3.597929 1.430658 1.430689 2.860435 2.513141 11 12 11 B 0.000000 12 B 2.513143 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 0.101877 -2.417083 -0.000001 2 1 0 2.345079 -1.225317 -0.000007 3 1 0 2.042312 1.296781 0.000018 4 1 0 -0.111372 2.643550 0.000015 5 1 0 -2.144197 1.120317 -0.000015 6 1 0 -2.233694 -1.418241 0.000032 7 7 0 -1.249235 0.652730 -0.000012 8 7 0 1.189896 0.755499 0.000010 9 7 0 0.059338 -1.408226 0.000000 10 5 0 1.286011 -0.671923 -0.000015 11 5 0 -1.224910 -0.777755 0.000012 12 5 0 -0.061101 1.449673 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684261 5.2683881 2.6342035 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427361194 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597388 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43399 -0.43197 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19642 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45497 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50084 0.55302 0.55304 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76394 0.79018 0.79019 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88497 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20957 1.20958 1.24711 Alpha virt. eigenvalues -- 1.24713 1.30855 1.30855 1.31034 1.42168 Alpha virt. eigenvalues -- 1.42172 1.49852 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80263 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93278 1.98905 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49617 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02027 4.16617 4.16619 4.31301 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S -0.00012 0.00018 0.00004 -0.00021 -0.00008 2 2S 0.00021 -0.00038 -0.00012 0.00029 -0.00027 3 3PX -0.00001 0.00000 0.00000 0.00017 -0.00033 4 3PY 0.00007 -0.00007 0.00001 0.00026 -0.00012 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00001 0.00000 -0.00077 0.00036 7 2S 0.00001 0.00004 0.00004 0.00376 0.00147 8 3PX 0.00000 0.00002 0.00000 -0.00003 0.00015 9 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00004 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00017 0.00014 0.00004 -0.00021 -0.00007 12 2S -0.00032 -0.00030 -0.00012 0.00035 0.00000 13 3PX 0.00008 0.00004 0.00000 -0.00017 -0.00031 14 3PY 0.00005 0.00003 -0.00001 -0.00027 0.00043 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00001 0.00001 0.00001 -0.00052 -0.00061 17 2S 0.00001 0.00004 0.00004 0.00391 0.00089 18 3PX -0.00001 -0.00001 0.00000 0.00003 -0.00005 19 3PY 0.00001 0.00001 0.00002 0.00003 -0.00012 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00002 0.00022 -0.00022 -0.00004 22 2S 0.00000 -0.00001 -0.00045 0.00009 0.00049 23 3PX 0.00000 0.00004 -0.00008 0.00016 0.00034 24 3PY -0.00001 -0.00002 0.00004 -0.00003 0.00004 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00001 0.00001 -0.00044 -0.00027 27 2S 0.00000 0.00004 0.00004 0.00395 0.00110 28 3PX 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 29 3PY 0.00000 0.00000 -0.00001 -0.00005 0.00008 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.02154 -0.15831 0.97965 0.00002 -0.00027 32 2S -0.00074 -0.00548 0.03439 0.00097 0.00014 33 2PX 0.00001 0.00008 -0.00039 0.00029 0.00024 34 2PY -0.00001 -0.00004 0.00021 -0.00013 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00011 -0.00082 0.00435 -0.00846 -0.00134 37 3PX -0.00003 -0.00013 0.00001 -0.00400 -0.00234 38 3PY -0.00001 0.00007 0.00000 0.00182 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00015 0.00129 -0.00835 0.00028 -0.00026 41 4YY 0.00020 0.00133 -0.00849 0.00039 -0.00024 42 4ZZ 0.00019 0.00138 -0.00834 0.00061 0.00023 43 4XY -0.00001 0.00005 -0.00012 0.00014 0.00022 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 0.80564 0.56934 0.10973 -0.00013 0.00002 47 2S 0.02824 0.02002 0.00391 0.00089 0.00030 48 2PX 0.00032 0.00021 0.00003 -0.00029 -0.00021 49 2PY 0.00020 0.00014 0.00002 -0.00026 0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00364 0.00248 0.00040 -0.00781 -0.00259 52 3PX -0.00007 0.00003 0.00010 0.00366 0.00267 53 3PY -0.00006 0.00004 0.00005 0.00323 -0.00186 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00686 -0.00487 -0.00100 0.00000 0.00037 56 4YY -0.00694 -0.00495 -0.00096 0.00029 -0.00012 57 4ZZ -0.00688 -0.00484 -0.00091 0.00064 0.00018 58 4XY 0.00013 0.00006 0.00000 -0.00017 -0.00017 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 -0.57941 0.79752 0.11614 -0.00010 0.00019 62 2S -0.02029 0.02801 0.00413 0.00090 0.00038 63 2PX -0.00001 0.00001 0.00000 0.00007 -0.00016 64 2PY 0.00027 -0.00036 -0.00004 0.00037 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00265 0.00352 0.00043 -0.00797 -0.00328 67 3PX -0.00001 -0.00001 0.00002 -0.00081 0.00197 68 3PY -0.00010 -0.00002 -0.00011 -0.00476 -0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00504 -0.00696 -0.00103 0.00036 0.00031 71 4YY 0.00485 -0.00677 -0.00104 0.00002 0.00035 72 4ZZ 0.00496 -0.00679 -0.00096 0.00063 0.00015 73 4XY -0.00001 -0.00003 0.00002 0.00013 -0.00021 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 0.00001 0.00001 0.80237 -0.56792 77 2S 0.00004 0.00023 0.00007 0.04581 -0.03230 78 2PX 0.00017 -0.00032 -0.00007 -0.00173 0.00067 79 2PY 0.00045 0.00008 0.00004 0.00090 -0.00039 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00012 -0.00071 -0.00004 -0.00748 0.00747 82 3PX -0.00014 0.00017 -0.00005 -0.00392 -0.00391 83 3PY -0.00033 -0.00002 0.00003 0.00197 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00014 0.00015 0.00002 -0.00677 0.00545 86 4YY 0.00020 0.00023 0.00004 -0.00680 0.00516 87 4ZZ -0.00001 -0.00008 -0.00001 -0.00825 0.00588 88 4XY -0.00011 0.00013 0.00002 -0.00008 -0.00050 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 0.00001 0.00001 0.35764 0.28976 92 2S -0.00008 0.00013 0.00019 0.02048 0.01653 93 2PX -0.00020 0.00032 0.00006 0.00100 0.00062 94 2PY 0.00010 -0.00019 0.00039 0.00067 0.00027 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00037 -0.00028 -0.00055 -0.00214 -0.00284 97 3PX 0.00019 -0.00015 0.00003 0.00495 0.00142 98 3PY -0.00005 0.00020 -0.00025 0.00341 -0.00015 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00013 0.00019 0.00000 -0.00253 -0.00281 101 4YY -0.00003 -0.00001 0.00030 -0.00296 -0.00215 102 4ZZ 0.00004 -0.00003 -0.00006 -0.00365 -0.00298 103 4XY 0.00009 -0.00012 -0.00003 0.00027 0.00017 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 0.00001 0.00001 0.46274 0.76097 107 2S 0.00012 0.00009 0.00019 0.02647 0.04336 108 2PX 0.00029 0.00026 -0.00029 0.00002 0.00013 109 2PY -0.00016 -0.00011 -0.00028 -0.00138 -0.00145 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00045 -0.00015 -0.00055 -0.00340 -0.00851 112 3PX -0.00022 -0.00019 0.00022 -0.00006 0.00055 113 3PY 0.00012 -0.00003 0.00012 -0.00563 0.00062 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00018 0.00010 0.00023 -0.00393 -0.00653 116 4YY 0.00003 0.00002 0.00007 -0.00347 -0.00699 117 4ZZ -0.00005 -0.00002 -0.00006 -0.00474 -0.00785 118 4XY -0.00013 -0.00012 0.00015 -0.00016 0.00029 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00002 0.07131 -0.10089 -0.08965 -0.15888 2 2S 0.00035 0.00671 -0.02100 -0.01866 -0.08546 3 3PX -0.00041 -0.00040 0.00056 0.00046 0.00035 4 3PY 0.00018 0.00943 -0.01286 -0.01143 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00007 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0.05642 84 3PZ 0.16727 85 4XX 0.02556 86 4YY 0.02933 87 4ZZ -0.02133 88 4XY 0.03011 89 4XZ 0.00781 90 4YZ 0.01399 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63275 94 2PY 0.61303 95 2PZ 0.25164 96 3S 0.24547 97 3PX 0.09616 98 3PY 0.06221 99 3PZ 0.16726 100 4XX 0.02637 101 4YY 0.02917 102 4ZZ -0.02133 103 4XY 0.02948 104 4XZ 0.00860 105 4YZ 0.01320 106 12 B 1S 1.99177 107 2S 0.54677 108 2PX 0.59980 109 2PY 0.64596 110 2PZ 0.25162 111 3S 0.24553 112 3PX 0.03947 113 3PY 0.11896 114 3PZ 0.16732 115 4XX 0.02928 116 4YY 0.02270 117 4ZZ -0.02133 118 4XY 0.03304 119 4XZ 0.01630 120 4YZ 0.00551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455298 -0.003444 -0.000107 0.000008 -0.000108 -0.003446 2 H -0.003444 0.779576 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455277 -0.003446 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003446 0.779558 -0.003444 -0.000098 5 H -0.000108 0.000008 -0.000107 -0.003444 0.455309 -0.003444 6 H -0.003446 -0.000098 0.000008 -0.000098 -0.003444 0.779573 7 N 0.002242 -0.000062 0.002243 -0.037324 0.356179 -0.037330 8 N 0.002242 -0.037320 0.356191 -0.037326 0.002242 -0.000062 9 N 0.356180 -0.037324 0.002243 -0.000062 0.002242 -0.037323 10 B -0.030045 0.383117 -0.030039 0.002907 0.000832 0.002908 11 B -0.030041 0.002907 0.000832 0.002906 -0.030036 0.383124 12 B 0.000832 0.002906 -0.030039 0.383128 -0.030049 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356180 -0.030045 -0.030041 0.000832 2 H -0.000062 -0.037320 -0.037324 0.383117 0.002907 0.002906 3 H 0.002243 0.356191 0.002243 -0.030039 0.000832 -0.030039 4 H -0.037324 -0.037326 -0.000062 0.002907 0.002906 0.383128 5 H 0.356179 0.002242 0.002242 0.000832 -0.030036 -0.030049 6 H -0.037330 -0.000062 -0.037323 0.002908 0.383124 0.002907 7 N 6.335088 -0.026648 -0.026615 -0.017044 0.460134 0.460191 8 N -0.026648 6.335063 -0.026652 0.460183 -0.017026 0.460186 9 N -0.026615 -0.026652 6.335013 0.460171 0.460205 -0.017044 10 B -0.017044 0.460183 0.460171 3.477668 -0.009032 -0.009025 11 B 0.460134 -0.017026 0.460205 -0.009032 3.477614 -0.009031 12 B 0.460191 0.460186 -0.017044 -0.009025 -0.009031 3.477725 Mulliken charges: 1 1 H 0.250389 2 H -0.086724 3 H 0.250391 4 H -0.086709 5 H 0.250378 6 H -0.086718 7 N -0.471053 8 N -0.471073 9 N -0.471034 10 B 0.307398 11 B 0.307445 12 B 0.307311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220675 8 N -0.220682 9 N -0.220645 10 B 0.220674 11 B 0.220726 12 B 0.220602 Electronic spatial extent (au): = 476.2634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2430 YY= -33.2434 ZZ= -36.8217 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1930 YY= 1.1926 ZZ= -2.3857 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8141 YYY= -14.2771 ZZZ= 0.0000 XYY= 1.8140 XXY= 14.2768 XXZ= 0.0000 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8709 ZZZZ= -36.6057 XXXY= 0.0015 XXXZ= 0.0009 YYYX= 0.0010 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7555 YYZZ= -61.7562 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0001 N-N= 1.977427361194D+02 E-N=-9.594877029776D+02 KE= 2.403795247307D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315470 21.954831 2 O -14.315468 21.954798 3 O -14.315459 21.954798 4 O -6.746802 10.796461 5 O -6.746795 10.795062 6 O -6.746791 10.794979 7 O -0.888514 1.824978 8 O -0.835121 1.979205 9 O -0.835117 1.979201 10 O -0.551317 1.276451 11 O -0.524547 1.473061 12 O -0.524543 1.473060 13 O -0.433999 1.481261 14 O -0.433994 1.481280 15 O -0.431975 1.596570 16 O -0.386488 0.902872 17 O -0.361298 1.143114 18 O -0.319949 1.188446 19 O -0.319946 1.188442 20 O -0.275906 1.475431 21 O -0.275901 1.475460 22 V 0.024215 1.052932 23 V 0.024218 1.052955 24 V 0.089518 1.039953 25 V 0.118239 1.085624 26 V 0.118241 1.085623 27 V 0.124962 1.392489 28 V 0.169025 1.091956 29 V 0.196422 1.111776 30 V 0.196432 1.111785 31 V 0.242522 0.752739 32 V 0.271818 1.069782 33 V 0.271825 1.069778 34 V 0.287019 1.027190 35 V 0.345601 1.607675 36 V 0.345627 1.607957 37 V 0.421067 1.588710 38 V 0.454972 1.253644 39 V 0.454974 1.253646 40 V 0.479092 1.517056 41 V 0.479133 1.516999 42 V 0.500836 1.391369 43 V 0.553019 2.133068 44 V 0.553040 2.133009 45 V 0.636756 3.007633 46 V 0.670098 2.913796 47 V 0.763869 2.073396 48 V 0.763943 2.073276 49 V 0.790181 2.857775 50 V 0.790194 2.857742 51 V 0.838013 2.552391 52 V 0.838018 2.552403 53 V 0.874257 1.928908 54 V 0.880273 2.876420 55 V 0.884969 2.844671 56 V 0.889105 2.602057 57 V 0.889108 2.602030 58 V 1.020899 2.261556 59 V 1.072190 2.407026 60 V 1.072206 2.407049 61 V 1.093472 2.039153 62 V 1.110823 2.632470 63 V 1.129032 2.032559 64 V 1.209572 2.101112 65 V 1.209578 2.101115 66 V 1.247109 2.313060 67 V 1.247128 2.313120 68 V 1.308548 2.291381 69 V 1.308548 2.291378 70 V 1.310338 2.176784 71 V 1.421680 2.745391 72 V 1.421723 2.745442 73 V 1.498519 2.514555 74 V 1.662683 3.325413 75 V 1.744708 3.159481 76 V 1.744718 3.159564 77 V 1.802628 3.023675 78 V 1.802650 3.023546 79 V 1.847947 2.817962 80 V 1.847949 2.817956 81 V 1.913975 2.886397 82 V 1.932765 3.310361 83 V 1.932779 3.310375 84 V 1.989055 3.270335 85 V 2.148711 3.311192 86 V 2.148712 3.311192 87 V 2.299214 3.603813 88 V 2.325156 3.124081 89 V 2.330680 3.547963 90 V 2.330693 3.547962 91 V 2.347313 3.141236 92 V 2.347315 3.141237 93 V 2.356554 3.796364 94 V 2.376924 3.711595 95 V 2.376928 3.711585 96 V 2.441119 3.419806 97 V 2.472436 3.627342 98 V 2.496157 3.784026 99 V 2.496174 3.783973 100 V 2.598340 3.553877 101 V 2.598348 3.553885 102 V 2.711184 4.140349 103 V 2.711190 4.140393 104 V 2.735242 3.729287 105 V 2.900513 4.501306 106 V 2.900517 4.501336 107 V 2.901291 4.661275 108 V 3.113252 4.563979 109 V 3.148196 4.609148 110 V 3.148198 4.609160 111 V 3.152353 5.005682 112 V 3.442156 5.692231 113 V 3.442170 5.692337 114 V 3.565714 6.696973 115 V 3.629111 7.638153 116 V 3.629126 7.638107 117 V 4.020274 7.867317 118 V 4.166168 9.795222 119 V 4.166187 9.795189 120 V 4.313011 8.870759 Total kinetic energy from orbitals= 2.403795247307D+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 0.16527 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51166 4 H 1 py Ryd( 2p) 0.00053 3.09172 5 H 1 pz Ryd( 2p) 0.00039 2.26809 6 H 2 S Val( 1S) 1.07585 0.01000 7 H 2 S Ryd( 2S) 0.00025 0.73747 8 H 2 px Ryd( 2p) 0.00033 2.84233 9 H 2 py Ryd( 2p) 0.00010 2.52040 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16527 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00048 2.92548 14 H 3 py Ryd( 2p) 0.00040 2.67790 15 H 3 pz Ryd( 2p) 0.00039 2.26809 16 H 4 S Val( 1S) 1.07585 0.01000 17 H 4 S Ryd( 2S) 0.00025 0.73746 18 H 4 px Ryd( 2p) 0.00001 2.40049 19 H 4 py Ryd( 2p) 0.00042 2.96225 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56574 0.16527 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.96793 24 H 5 py Ryd( 2p) 0.00039 2.63546 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.01000 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00030 2.80128 29 H 6 py Ryd( 2p) 0.00013 2.56146 30 H 6 pz Ryd( 2p) 0.00001 2.22599 31 N 7 S Cor( 1S) 1.99943 -14.13063 32 N 7 S Val( 2S) 1.38325 -0.58958 33 N 7 S Ryd( 3S) 0.00034 1.59070 34 N 7 S Ryd( 4S) 0.00002 3.78952 35 N 7 px Val( 2p) 1.51096 -0.23584 36 N 7 px Ryd( 3p) 0.00207 1.25390 37 N 7 py Val( 2p) 1.57694 -0.26914 38 N 7 py Ryd( 3p) 0.00125 1.18163 39 N 7 pz Val( 2p) 1.62704 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82006 41 N 7 dxy Ryd( 3d) 0.00031 2.66954 42 N 7 dxz Ryd( 3d) 0.00006 1.95242 43 N 7 dyz Ryd( 3d) 0.00005 1.97486 44 N 7 dx2y2 Ryd( 3d) 0.00022 2.60354 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13064 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59076 49 N 8 S Ryd( 4S) 0.00002 3.78946 50 N 8 px Val( 2p) 1.51939 -0.24009 51 N 8 px Ryd( 3p) 0.00196 1.24463 52 N 8 py Val( 2p) 1.56853 -0.26491 53 N 8 py Ryd( 3p) 0.00135 1.19088 54 N 8 pz Val( 2p) 1.62704 -0.22313 55 N 8 pz Ryd( 3p) 0.00005 0.82005 56 N 8 dxy Ryd( 3d) 0.00035 2.69714 57 N 8 dxz Ryd( 3d) 0.00006 1.95526 58 N 8 dyz Ryd( 3d) 0.00005 1.97201 59 N 8 dx2y2 Ryd( 3d) 0.00019 2.57594 60 N 8 dz2 Ryd( 3d) 0.00040 2.36135 61 N 9 S Cor( 1S) 1.99943 -14.13064 62 N 9 S Val( 2S) 1.38326 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59073 64 N 9 S Ryd( 4S) 0.00002 3.78953 65 N 9 px Val( 2p) 1.60152 -0.28155 66 N 9 px Ryd( 3p) 0.00094 1.15474 67 N 9 py Val( 2p) 1.48639 -0.22344 68 N 9 py Ryd( 3p) 0.00237 1.28084 69 N 9 pz Val( 2p) 1.62704 -0.22313 70 N 9 pz Ryd( 3p) 0.00005 0.82008 71 N 9 dxy Ryd( 3d) 0.00014 2.54294 72 N 9 dxz Ryd( 3d) 0.00004 1.98323 73 N 9 dyz Ryd( 3d) 0.00007 1.94403 74 N 9 dx2y2 Ryd( 3d) 0.00039 2.73014 75 N 9 dz2 Ryd( 3d) 0.00040 2.36135 76 B 10 S Cor( 1S) 1.99917 -6.65184 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77025 79 B 10 S Ryd( 4S) 0.00018 3.14025 80 B 10 px Val( 2p) 0.69981 0.19790 81 B 10 px Ryd( 3p) 0.00359 0.58479 82 B 10 py Val( 2p) 0.53928 0.19332 83 B 10 py Ryd( 3p) 0.00451 0.48625 84 B 10 pz Val( 2p) 0.37016 0.01426 85 B 10 pz Ryd( 3p) 0.00048 0.44325 86 B 10 dxy Ryd( 3d) 0.00154 2.18295 87 B 10 dxz Ryd( 3d) 0.00070 1.52335 88 B 10 dyz Ryd( 3d) 0.00104 1.56433 89 B 10 dx2y2 Ryd( 3d) 0.00173 2.10383 90 B 10 dz2 Ryd( 3d) 0.00050 1.90434 91 B 11 S Cor( 1S) 1.99917 -6.65183 92 B 11 S Val( 2S) 0.62940 0.07001 93 B 11 S Ryd( 3S) 0.00092 0.77012 94 B 11 S Ryd( 4S) 0.00018 3.14040 95 B 11 px Val( 2p) 0.67935 0.19731 96 B 11 px Ryd( 3p) 0.00371 0.57225 97 B 11 py Val( 2p) 0.55975 0.19389 98 B 11 py Ryd( 3p) 0.00440 0.49885 99 B 11 pz Val( 2p) 0.37015 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00146 2.21597 102 B 11 dxz Ryd( 3d) 0.00074 1.52858 103 B 11 dyz Ryd( 3d) 0.00100 1.55909 104 B 11 dx2y2 Ryd( 3d) 0.00181 2.07081 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65184 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77014 109 B 12 S Ryd( 4S) 0.00018 3.14033 110 B 12 px Val( 2p) 0.47948 0.19160 111 B 12 px Ryd( 3p) 0.00486 0.44952 112 B 12 py Val( 2p) 0.75962 0.19961 113 B 12 py Ryd( 3p) 0.00325 0.62145 114 B 12 pz Val( 2p) 0.37018 0.01426 115 B 12 pz Ryd( 3p) 0.00048 0.44318 116 B 12 dxy Ryd( 3d) 0.00190 2.03124 117 B 12 dxz Ryd( 3d) 0.00117 1.57959 118 B 12 dyz Ryd( 3d) 0.00057 1.50809 119 B 12 dx2y2 Ryd( 3d) 0.00137 2.25553 120 B 12 dz2 Ryd( 3d) 0.00050 1.90431 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 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43199 0.00000 0.56573 0.00228 0.56801 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56574 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10240 1.99943 6.09820 0.00478 8.10240 N 8 -1.10242 1.99943 6.09821 0.00478 8.10242 N 9 -1.10241 1.99943 6.09821 0.00478 8.10241 B 10 0.74698 1.99917 2.23864 0.01520 4.25302 B 11 0.74697 1.99917 2.23865 0.01520 4.25303 B 12 0.74695 1.99917 2.23868 0.01520 4.25305 ======================================================================= * Total * 0.00000 11.99579 29.93532 0.06889 42.00000 Natural Population -------------------------------------------------------- Core 11.99579 ( 99.9649% of 12) Valence 29.93532 ( 99.7844% of 30) Natural Minimal Basis 41.93111 ( 99.8360% of 42) Natural Rydberg Basis 0.06889 ( 0.1640% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 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 40.69825 1.30175 6 12 0 3 3 3 0.03 2(2) 1.90 40.69825 1.30175 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 0.0012 -0.0295 0.0000 ( 71.92%) 0.8481* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0370 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 2. (1.98670) BD ( 1) H 2 - B 10 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0170 0.0089 0.0000 ( 45.97%) 0.6780* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 0.7001 -0.0238 -0.3658 0.0125 0.0000 0.0000 -0.0194 0.0000 0.0000 0.0135 -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 -0.0249 -0.0158 0.0000 ( 71.92%) 0.8481* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7414 0.0110 0.4708 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 4. (1.98670) BD ( 1) H 4 - B 12 ( 54.03%) 0.7351* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0008 -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 -0.0332 0.0011 0.7892 -0.0269 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0235 -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 -0.0262 0.0137 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 0.7784 0.0116 -0.4067 -0.0060 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0070 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 0.0162 0.0103 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 -0.6668 0.0227 -0.4234 0.0144 0.0000 0.0000 0.0214 0.0000 0.0000 0.0100 -0.0098 7. (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 0.0280 0.0140 0.7832 -0.0075 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0072 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 0.0123 0.0378 -0.8256 -0.0438 0.0000 0.0000 -0.0019 0.0000 0.0000 0.0452 0.0206 8. (1.98438) BD ( 1) N 7 - B 12 ( 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 0.6269 -0.0141 0.4702 0.0073 0.0000 0.0000 0.0069 0.0000 0.0000 0.0022 -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 -0.6847 -0.0575 -0.4613 0.0060 0.0000 0.0000 0.0430 0.0000 0.0000 0.0139 -0.0206 9. (1.82092) BD ( 2) N 7 - B 12 ( 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 0.0043 -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 -0.0461 -0.0406 0.0000 0.0000 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 -0.0938 -0.0134 0.7780 -0.0086 0.0000 0.0000 0.0015 0.0000 0.0000 0.0070 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 0.0571 -0.0340 -0.8237 -0.0468 0.0000 0.0000 0.0094 0.0000 0.0000 0.0442 0.0206 11. (1.82090) BD ( 2) N 8 - B 10 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0036 -0.0029 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 -0.0121 0.0602 0.0000 0.0000 12. (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 -0.6643 0.0135 0.4158 0.0084 0.0000 0.0000 -0.0064 0.0000 0.0000 0.0033 -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 0.7211 0.0568 -0.4021 0.0109 0.0000 0.0000 -0.0401 0.0000 0.0000 0.0210 -0.0206 13. (1.98438) BD ( 1) N 9 - B 10 ( 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 0.6922 0.0006 0.3673 -0.0159 0.0000 0.0000 0.0061 0.0000 0.0000 0.0039 -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 -0.7088 -0.0190 -0.4235 -0.0546 0.0000 0.0000 0.0382 0.0000 0.0000 0.0242 -0.0206 14. (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 0.7207 -0.0008 -0.3078 0.0159 0.0000 0.0000 0.0053 0.0000 0.0000 -0.0049 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 -0.7419 -0.0235 0.3623 0.0528 0.0000 0.0000 0.0336 0.0000 0.0000 -0.0303 0.0206 15. (1.82091) 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 -0.0007 0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0582 -0.0196 0.0000 0.0000 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 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 0.0000 0.0000 -0.0002 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 0.0050 -0.1195 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 0.0000 0.9991 0.0421 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.93( 98.48%) 26. (0.00026) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0308 -0.0161 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 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 0.1010 0.0641 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 -0.5360 0.8442 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.91( 98.48%) 34. (0.00026) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0015 0.0347 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 3) H 4 s( 0.16%)p99.99( 99.84%) 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 -0.1060 0.0554 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 0.0000 0.4631 0.8863 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.92( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0293 -0.0187 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.11%)p99.99( 99.89%) 44. (0.00001) RY*( 3) H 6 s( 0.05%)p99.99( 99.95%) 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 -0.0035 -0.8523 0.0018 0.4455 0.0000 0.0000 0.2139 0.0000 0.0000 -0.1489 -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 0.0001 0.0000 0.0004 0.4610 0.0008 0.8820 0.0000 0.0000 -0.0559 0.0000 0.0000 -0.0803 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 -0.0045 -0.0303 0.0023 0.0157 0.0000 0.0000 -0.3115 0.0000 0.0000 0.2165 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.08%)d 0.72( 41.92%) 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( 99.67%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.92%)d 1.39( 58.08%) 54. (0.00001) RY*( 9) N 7 s( 13.27%)p 0.54( 7.22%)d 5.99( 79.51%) 55. (0.00001) RY*(10) N 7 s( 5.27%)p 0.01( 0.03%)d17.95( 94.69%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0033 0.8118 0.0021 0.5156 0.0000 0.0000 -0.2359 0.0000 0.0000 -0.1109 -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 0.0000 0.0000 -0.0005 -0.5335 0.0008 0.8401 0.0000 0.0000 0.0416 0.0000 0.0000 -0.0885 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1930 0.0043 0.0288 0.0027 0.0183 0.0000 0.0000 0.3432 0.0000 0.0000 0.1615 -0.2086 59. (0.00009) RY*( 4) N 8 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 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( 99.68%)p 0.00( 0.10%)d 0.00( 0.22%) 63. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 64. (0.00001) RY*( 9) N 8 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.49%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d18.01( 94.71%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.46( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0002 0.0409 -0.0039 -0.9608 0.0000 0.0000 0.0219 0.0000 0.0000 0.2597 -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 0.0002 0.0000 0.0009 0.9943 0.0000 0.0423 0.0000 0.0000 -0.0975 0.0000 0.0000 0.0080 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1931 0.0002 0.0012 -0.0050 -0.0341 0.0000 0.0000 -0.0318 0.0000 0.0000 -0.3780 -0.2087 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.02%)d 0.72( 41.98%) 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( 99.66%)p 0.00( 0.11%)d 0.00( 0.23%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.98%)d 1.38( 58.02%) 74. (0.00001) RY*( 9) N 9 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 75. (0.00001) RY*(10) N 9 s( 5.32%)p 0.01( 0.04%)d17.78( 94.64%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0133 0.0300 -0.0357 -0.7924 0.0187 0.4142 0.0000 0.0000 -0.3629 0.0000 0.0000 0.2525 -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 -0.0001 0.0000 -0.0379 0.4616 -0.0725 0.8832 0.0000 0.0000 -0.0076 0.0000 0.0001 -0.0111 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 -0.0001 -0.0476 0.0167 0.0000 0.4542 0.8895 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 0.0055 -0.0264 0.1519 0.0138 -0.0793 0.0000 0.0000 -0.2619 0.0000 0.0000 0.1819 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 0.0003 0.0000 0.0267 0.0085 0.0511 0.0161 0.0000 0.0000 0.5700 0.0000 0.0000 0.8194 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9213 0.0068 -0.1199 -0.0036 0.0627 0.0000 0.0001 0.2775 -0.0001 0.0000 -0.1931 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.28%)d 0.58( 36.72%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0025 -0.7955 0.0000 0.5455 -0.2638 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 84. (0.00000) RY*( 9) B 10 s( 0.00%)p 1.00( 36.84%)d 1.71( 63.16%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.19( 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 0.0132 0.0299 0.0340 0.7548 0.0216 0.4794 0.0000 0.0000 0.4002 0.0000 0.0000 0.1881 -0.0479 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0439 -0.5343 -0.0691 0.8412 0.0000 0.0000 0.0057 0.0000 -0.0001 -0.0122 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 -0.0156 0.0000 -0.5432 0.8381 0.0000 0.0000 89. (0.00072) RY*( 4) B 11 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 0.0251 -0.1445 0.0160 -0.0918 0.0000 0.0000 0.2885 0.0000 0.0000 0.1358 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 0.0001 -0.0001 0.0309 0.0097 -0.0487 -0.0154 0.0000 0.0000 0.4246 0.0000 0.0000 -0.9033 0.0000 91. (0.00021) RY*( 6) B 11 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9213 -0.0065 0.1143 -0.0041 0.0726 0.0000 0.0000 -0.3059 0.0000 0.0000 -0.1438 0.0136 92. (0.00012) RY*( 7) B 11 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 0.5018 0.3399 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( 36.86%)d 1.71( 63.14%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.21( 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 0.0017 0.0377 -0.0403 -0.8933 0.0000 0.0000 -0.0371 0.0000 0.0000 -0.4406 -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 0.9957 -0.0034 0.0420 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0012 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 0.9974 0.0513 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 0.0054 0.0012 -0.0072 -0.0297 0.1712 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.3177 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 0.0002 0.0000 0.0576 0.0182 0.0024 0.0008 0.0000 0.0000 0.9946 0.0000 0.0000 -0.0840 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1352 0.9213 -0.0003 0.0057 0.0077 -0.1352 0.0000 0.0000 0.0284 0.0000 0.0000 0.3369 0.0136 102. (0.00012) RY*( 7) B 12 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 0.0026 0.7954 0.0000 0.0440 -0.6045 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.85%)d 1.71( 63.15%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)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 0.0012 -0.0295 0.0000 ( 28.08%) -0.5299* N 9 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) 0.0002 -0.4776 0.0114 -0.0006 -0.0370 -0.0005 0.8775 0.0130 0.0000 0.0000 0.0010 0.0000 0.0000 0.0121 0.0119 107. (0.00614) BD*( 1) H 2 - B 10 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0170 -0.0089 0.0000 ( 54.03%) -0.7351* B 10 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 -0.7001 0.0238 0.3658 -0.0125 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0135 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 -0.0249 -0.0158 0.0000 ( 28.08%) -0.5299* N 8 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7414 0.0110 0.4708 0.0070 0.0000 0.0000 0.0110 0.0000 0.0000 0.0052 -0.0119 109. (0.00614) BD*( 1) H 4 - B 12 ( 45.97%) 0.6780* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0008 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 0.0332 -0.0011 -0.7892 0.0269 0.0000 0.0000 0.0020 0.0000 0.0000 0.0235 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 -0.0262 0.0137 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 0.7784 0.0116 -0.4067 -0.0060 0.0000 0.0000 0.0100 0.0000 0.0000 -0.0070 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 -0.0162 -0.0103 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 0.6668 -0.0227 0.4234 -0.0144 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0100 0.0098 112. (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 -0.0280 -0.0140 -0.7832 0.0075 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0072 -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 -0.0123 -0.0378 0.8256 0.0438 0.0000 0.0000 0.0019 0.0000 0.0000 -0.0452 -0.0206 113. (0.01539) BD*( 1) N 7 - B 12 ( 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 -0.6269 0.0141 -0.4702 -0.0073 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0022 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 0.6847 0.0575 0.4613 -0.0060 0.0000 0.0000 -0.0430 0.0000 0.0000 -0.0139 0.0206 114. (0.17642) BD*( 2) N 7 - B 12 ( 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 -0.0043 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 0.0461 0.0406 0.0000 0.0000 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 0.0938 0.0134 -0.7780 0.0086 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0070 -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 -0.0571 0.0340 0.8237 0.0468 0.0000 0.0000 -0.0094 0.0000 0.0000 -0.0442 -0.0206 116. (0.17641) BD*( 2) N 8 - B 10 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0036 0.0029 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 0.0121 -0.0602 0.0000 0.0000 117. (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 0.6643 -0.0135 -0.4158 -0.0084 0.0000 0.0000 0.0064 0.0000 0.0000 -0.0033 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 -0.7211 -0.0568 0.4021 -0.0109 0.0000 0.0000 0.0401 0.0000 0.0000 -0.0210 0.0206 118. (0.01539) BD*( 1) N 9 - B 10 ( 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 -0.6922 -0.0006 -0.3673 0.0159 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0039 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 0.7088 0.0190 0.4235 0.0546 0.0000 0.0000 -0.0382 0.0000 0.0000 -0.0242 0.0206 119. (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 -0.7207 0.0008 0.3078 -0.0159 0.0000 0.0000 -0.0053 0.0000 0.0000 0.0049 -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 0.7419 0.0235 -0.3623 -0.0528 0.0000 0.0000 -0.0336 0.0000 0.0000 0.0303 -0.0206 120. (0.17640) 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 0.0007 -0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 11 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 -0.0582 0.0196 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 11 90.0 271.0 90.0 266.9 4.1 90.0 93.3 2.3 8. BD ( 1) N 7 - B 12 90.0 33.9 90.0 37.9 4.1 90.0 211.5 2.3 9. BD ( 2) N 7 - B 12 90.0 33.9 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 10 90.0 273.9 90.0 277.9 4.1 90.0 91.5 2.3 11. BD ( 2) N 8 - B 10 90.0 273.9 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 151.0 90.0 146.9 4.1 90.0 333.3 2.3 13. BD ( 1) N 9 - B 10 90.0 31.0 90.0 26.9 4.1 90.0 213.3 2.3 14. BD ( 1) N 9 - B 11 90.0 153.9 90.0 157.9 4.1 90.0 331.5 2.3 15. BD ( 2) N 9 - B 11 90.0 153.9 0.0 0.0 90.0 0.0 0.0 90.0 114. BD*( 2) N 7 - B 12 90.0 33.9 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 10 90.0 273.9 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 11 90.0 153.9 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 / 76. RY*( 1) B 10 0.90 1.53 0.033 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 /112. BD*( 1) N 7 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /115. BD*( 1) N 8 - B 10 1.83 1.12 0.040 1. BD ( 1) H 1 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 9 /119. BD*( 1) N 9 - B 11 1.12 1.12 0.032 2. BD ( 1) H 2 - B 10 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 2. BD ( 1) H 2 - B 10 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 2. BD ( 1) H 2 - B 10 /119. 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 /113. BD*( 1) N 7 - B 12 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 /117. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 4. BD ( 1) H 4 - B 12 / 46. RY*( 1) N 7 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 /112. BD*( 1) N 7 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 10 3.38 0.91 0.050 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 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 7 /112. BD*( 1) N 7 - B 11 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /113. BD*( 1) N 7 - B 12 1.12 1.12 0.032 5. BD ( 1) H 5 - N 7 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 7 /119. 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 /113. BD*( 1) N 7 - B 12 3.38 0.91 0.050 6. BD ( 1) H 6 - B 11 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 7. BD ( 1) N 7 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 7. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 11 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 7. BD ( 1) N 7 - B 11 /110. BD*( 1) H 5 - N 7 1.64 1.18 0.039 7. BD ( 1) N 7 - B 11 /113. BD*( 1) N 7 - B 12 5.00 1.19 0.069 7. BD ( 1) N 7 - B 11 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 8. BD ( 1) N 7 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 8. BD ( 1) N 7 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 12 /110. BD*( 1) H 5 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 12 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 8. BD ( 1) N 7 - B 12 /112. BD*( 1) N 7 - B 11 5.00 1.19 0.069 8. BD ( 1) N 7 - B 12 /119. BD*( 1) N 9 - B 11 0.63 1.19 0.025 9. BD ( 2) N 7 - B 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 9. BD ( 2) N 7 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 9. BD ( 2) N 7 - B 12 / 92. RY*( 7) B 11 1.17 1.08 0.033 9. BD ( 2) N 7 - B 12 /114. BD*( 2) N 7 - B 12 0.72 0.33 0.014 9. BD ( 2) N 7 - B 12 /120. BD*( 2) N 9 - B 11 37.56 0.33 0.100 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 /106. BD*( 1) H 1 - N 9 1.89 1.18 0.042 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 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 10 /113. BD*( 1) N 7 - B 12 0.63 1.19 0.025 10. BD ( 1) N 8 - B 10 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 11. BD ( 2) N 8 - B 10 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) N 8 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 11. BD ( 2) N 8 - B 10 /114. BD*( 2) N 7 - B 12 37.57 0.33 0.100 11. BD ( 2) N 8 - B 10 /116. BD*( 2) N 8 - B 10 0.72 0.33 0.014 12. BD ( 1) N 8 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 10 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.64 1.18 0.039 12. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 10 5.00 1.19 0.069 12. BD ( 1) N 8 - B 12 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 13. BD ( 1) N 9 - B 10 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /111. BD*( 1) H 6 - B 11 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /112. BD*( 1) N 7 - B 11 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 11 5.00 1.19 0.069 14. BD ( 1) N 9 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 11 /106. BD*( 1) H 1 - N 9 1.64 1.18 0.039 14. BD ( 1) N 9 - B 11 /107. BD*( 1) H 2 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 11 /110. BD*( 1) H 5 - N 7 1.89 1.18 0.042 14. BD ( 1) N 9 - B 11 /115. BD*( 1) N 8 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 11 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 15. BD ( 2) N 9 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 15. BD ( 2) N 9 - B 11 /116. BD*( 2) N 8 - B 10 37.56 0.33 0.100 15. BD ( 2) N 9 - B 11 /120. BD*( 2) N 9 - B 11 0.72 0.33 0.014 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 / 97. RY*( 2) B 12 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 11 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 12 0.75 14.64 0.094 17. CR ( 1) N 8 / 77. RY*( 2) B 10 1.82 14.56 0.145 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.82 14.56 0.145 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 10 0.75 14.64 0.094 17. CR ( 1) N 8 /117. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 87. RY*( 2) B 11 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /119. BD*( 1) N 9 - B 11 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 19. CR ( 1) B 10 /117. BD*( 1) N 8 - B 12 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 11 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 /113. BD*( 1) N 7 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 7 0.94 7.14 0.074 21. CR ( 1) B 12 /112. BD*( 1) N 7 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 10 2.03 7.16 0.108 114. BD*( 2) N 7 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 114. BD*( 2) N 7 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 116. BD*( 2) N 8 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 116. BD*( 2) N 8 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 120. BD*( 2) N 9 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 120. 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 -0.61480 112(v),115(v),119(g),118(g) 86(v),76(v) 2. BD ( 1) H 2 - B 10 1.98670 -0.40394 117(v),119(v),56(v),66(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 113(v),118(v),115(g),117(g) 76(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40393 112(v),115(v),46(v),56(v) 5. BD ( 1) H 5 - N 7 1.98495 -0.61480 117(v),119(v),113(g),112(g) 86(v),96(v) 6. BD ( 1) H 6 - B 11 1.98670 -0.40394 118(v),113(v),66(v),46(v) 7. BD ( 1) N 7 - B 11 1.98438 -0.68869 113(g),106(v),110(g),109(v) 97(v),117(v) 8. BD ( 1) N 7 - B 12 1.98438 -0.68872 112(g),108(v),110(g),111(v) 87(v),119(v) 9. BD ( 2) N 7 - B 12 1.82092 -0.27139 120(v),92(v),88(v),39(v) 114(g) 10. BD ( 1) N 8 - B 10 1.98438 -0.68873 117(g),106(v),108(g),109(v) 97(v),113(v) 11. BD ( 2) N 8 - B 10 1.82090 -0.27139 114(v),102(v),98(v),31(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68870 115(g),110(v),108(g),107(v) 77(v),118(v) 13. BD ( 1) N 9 - B 10 1.98438 -0.68870 119(g),108(v),106(g),111(v) 87(v),112(v) 14. BD ( 1) N 9 - B 11 1.98438 -0.68872 118(g),110(v),106(g),107(v) 77(v),115(v) 15. BD ( 2) N 9 - B 11 1.82091 -0.27139 116(v),82(v),78(v),23(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 97(v),87(v),113(g),112(g) 17. CR ( 1) N 8 1.99943 -14.13097 77(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13098 87(v),77(v),119(g),118(g) 19. CR ( 1) B 10 1.99917 -6.65247 117(v),119(v),108(v),106(v) 20. CR ( 1) B 11 1.99917 -6.65246 118(v),113(v),106(v),110(v) 21. CR ( 1) B 12 1.99917 -6.65247 112(v),115(v),110(v),108(v) 22. RY*( 1) H 1 0.00102 0.69912 23. RY*( 2) H 1 0.00039 2.26809 24. RY*( 3) H 1 0.00035 2.51062 25. RY*( 4) H 1 0.00001 3.01238 26. RY*( 1) H 2 0.00026 0.73512 27. RY*( 2) H 2 0.00001 2.84214 28. RY*( 3) H 2 0.00001 2.52025 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69913 31. RY*( 2) H 3 0.00039 2.26809 32. RY*( 3) H 3 0.00035 2.51063 33. RY*( 4) H 3 0.00001 3.01236 34. RY*( 1) H 4 0.00026 0.73511 35. RY*( 2) H 4 0.00001 2.40049 36. RY*( 3) H 4 0.00001 2.96191 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69913 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51063 41. RY*( 4) H 5 0.00001 3.01238 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.80113 44. RY*( 3) H 6 0.00001 2.56126 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47220 47. RY*( 2) N 7 0.00095 1.19037 48. RY*( 3) N 7 0.00010 2.12773 49. RY*( 4) N 7 0.00009 1.25295 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50496 52. RY*( 7) N 7 0.00002 3.43999 53. RY*( 8) N 7 0.00000 1.51102 54. RY*( 9) N 7 0.00001 2.49151 55. RY*( 10) N 7 0.00001 2.22189 56. RY*( 1) N 8 0.00156 1.47219 57. RY*( 2) N 8 0.00095 1.19036 58. RY*( 3) N 8 0.00010 2.12736 59. RY*( 4) N 8 0.00009 1.25335 60. RY*( 5) N 8 0.00004 1.98326 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44161 63. RY*( 8) N 8 0.00000 1.51060 64. RY*( 9) N 8 0.00001 2.48978 65. RY*( 10) N 8 0.00001 2.22234 66. RY*( 1) N 9 0.00156 1.47228 67. RY*( 2) N 9 0.00095 1.19037 68. RY*( 3) N 9 0.00010 2.12758 69. RY*( 4) N 9 0.00009 1.25366 70. RY*( 5) N 9 0.00004 1.98326 71. RY*( 6) N 9 0.00003 2.50495 72. RY*( 7) N 9 0.00002 3.43729 73. RY*( 8) N 9 0.00000 1.51031 74. RY*( 9) N 9 0.00001 2.49544 75. RY*( 10) N 9 0.00001 2.22082 76. RY*( 1) B 10 0.00332 0.91842 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57569 79. RY*( 4) B 10 0.00072 0.92298 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78006 82. RY*( 7) B 10 0.00012 0.81015 83. RY*( 8) B 10 0.00000 2.16655 84. RY*( 9) B 10 0.00000 1.14452 85. RY*( 10) B 10 0.00001 1.89149 86. RY*( 1) B 11 0.00332 0.91854 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57573 89. RY*( 4) B 11 0.00072 0.92297 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78011 92. RY*( 7) B 11 0.00012 0.81035 93. RY*( 8) B 11 0.00000 2.16665 94. RY*( 9) B 11 0.00000 1.14428 95. RY*( 10) B 11 0.00001 1.89132 96. RY*( 1) B 12 0.00332 0.91844 97. RY*( 2) B 12 0.00272 0.42622 98. RY*( 3) B 12 0.00202 1.57571 99. RY*( 4) B 12 0.00072 0.92291 100. RY*( 5) B 12 0.00042 2.00894 101. RY*( 6) B 12 0.00021 2.78009 102. RY*( 7) B 12 0.00012 0.81024 103. RY*( 8) B 12 0.00000 1.14435 104. RY*( 9) B 12 0.00000 2.16897 105. RY*( 10) B 12 0.00001 1.88896 106. BD*( 1) H 1 - N 9 0.01234 0.49137 107. BD*( 1) H 2 - B 10 0.00614 0.50974 108. BD*( 1) H 3 - N 8 0.01234 0.49137 109. BD*( 1) H 4 - B 12 0.00614 0.50974 110. BD*( 1) H 5 - N 7 0.01234 0.49138 111. BD*( 1) H 6 - B 11 0.00614 0.50973 112. BD*( 1) N 7 - B 11 0.01539 0.50518 113. BD*( 1) N 7 - B 12 0.01539 0.50522 114. BD*( 2) N 7 - B 12 0.17642 0.06321 116(v),120(v),102(g),98(g) 115. BD*( 1) N 8 - B 10 0.01539 0.50522 116. BD*( 2) N 8 - B 10 0.17641 0.06322 120(v),114(v),82(g),78(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50518 118. BD*( 1) N 9 - B 10 0.01539 0.50518 119. BD*( 1) N 9 - B 11 0.01539 0.50521 120. BD*( 2) N 9 - B 11 0.17640 0.06322 116(v),114(v),92(g),88(g) ------------------------------- 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-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\21-Oct-20 14\0\\# rb3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\Title Card Required\\0,1\H,0,-0.10188629,2.41708299,-0.00000071\H,0,-2.34508404, 1.22530793,-0.00000665\H,0,-2.0423067,-1.29678911,0.00001825\H,0,0.111 38163,-2.64354995,0.00001477\H,0,2.1442008,-1.12030886,-0.00001469\H,0 ,2.23368892,1.41824934,0.00003186\N,0,1.24923776,-0.65272485,-0.000012 33\N,0,-1.18989335,-0.75550371,0.0000096\N,0,-0.05934349,1.40822596,-0 .00000032\B,0,-1.28601383,0.67191789,-0.00001475\B,0,1.22490753,0.7777 5958,0.00001201\B,0,0.06110614,-1.44967228,-0.00000156\\Version=ES64L- G09RevD.01\State=1-A\HF=-242.6845974\RMSD=2.898e-09\Dipole=0.0000052,0 .0000679,-0.0000081\Quadrupole=0.8869756,0.8867046,-1.7736802,0.000211 3,-0.0000221,-0.0000089\PG=C01 [X(B3H6N3)]\\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 0 minutes 30.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:20:52 2014.