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Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Boratabenzene\Boratabenzene_MO s.chk --------------------------------------------------- # 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; ----------------- Boratabenzene_MOs ----------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C -1.27755 0.72055 0. C -1.21971 -0.67716 -0.00008 C 0.00012 -1.37489 0.00006 C 1.21986 -0.67692 -0.00003 C 1.27742 0.72077 -0.00003 H -2.28294 1.15937 0.00005 H -2.14168 -1.27118 -0.00001 H 0.00025 -2.46654 0.00018 H 2.14192 -1.27081 0. H 2.28269 1.15986 -0.00002 H -0.00023 2.75127 0.0001 B -0.00017 1.53279 0.00004 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277551 0.720549 -0.000003 2 6 0 -1.219705 -0.677156 -0.000077 3 6 0 0.000122 -1.374893 0.000061 4 6 0 1.219856 -0.676918 -0.000035 5 6 0 1.277419 0.720766 -0.000029 6 1 0 -2.282942 1.159365 0.000048 7 1 0 -2.141680 -1.271183 -0.000011 8 1 0 0.000247 -2.466544 0.000176 9 1 0 2.141920 -1.270807 0.000004 10 1 0 2.282691 1.159857 -0.000015 11 1 0 -0.000227 2.751272 0.000103 12 5 0 -0.000171 1.532789 0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398901 0.000000 3 C 2.454247 1.405282 0.000000 4 C 2.861810 2.439561 1.405319 0.000000 5 C 2.554971 2.861786 2.454237 1.398869 0.000000 6 H 1.096982 2.122094 3.410990 3.954937 3.587275 7 H 2.171109 1.096771 2.144312 3.413660 3.957032 8 H 3.433705 2.165685 1.091650 2.165688 3.433673 9 H 3.957055 3.413641 2.144326 1.096771 2.171111 10 H 3.587244 3.954920 3.411023 2.122112 1.096983 11 H 2.399040 3.638852 4.126165 3.638830 2.399027 12 B 1.513748 2.524108 2.907683 2.524138 1.513810 6 7 8 9 10 6 H 0.000000 7 H 2.434650 0.000000 8 H 4.284877 2.452905 0.000000 9 H 5.048281 4.283601 2.452866 0.000000 10 H 4.565633 5.048269 4.284896 2.434737 0.000000 11 H 2.782976 4.556968 5.217815 4.556963 2.782861 12 B 2.313112 3.528218 3.999333 3.528273 2.313123 11 12 11 H 0.000000 12 B 1.218482 0.000000 Stoichiometry C5H6B(1-) Framework group C1[X(C5H6B)] 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 6 0 -1.277551 0.720549 -0.000003 2 6 0 -1.219705 -0.677156 -0.000077 3 6 0 0.000122 -1.374893 0.000061 4 6 0 1.219856 -0.676917 -0.000035 5 6 0 1.277419 0.720766 -0.000029 6 1 0 -2.282942 1.159365 0.000048 7 1 0 -2.141680 -1.271183 -0.000011 8 1 0 0.000248 -2.466544 0.000176 9 1 0 2.141920 -1.270807 0.000004 10 1 0 2.282691 1.159857 -0.000015 11 1 0 -0.000227 2.751272 0.000103 12 5 0 -0.000172 1.532789 0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104252 5.3407784 2.7121379 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 188.3729144863 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= 3.05D+03 ExpMxC= 4.57D+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=27462769. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529839 A.U. after 13 cycles Convg = 0.8162D-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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23248 0.26833 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35289 0.35787 0.37027 0.41018 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61206 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69094 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82601 0.83742 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03226 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13404 1.16342 1.18818 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39453 1.39744 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75573 1.84677 1.86780 2.00387 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52998 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86818 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61097 4.68170 4.95137 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 1 1 C 1S 0.00467 0.00490 -0.00017 0.55435 0.82379 2 2S 0.00006 -0.00001 0.00018 0.02825 0.04109 3 2PX 0.00000 0.00001 0.00003 -0.00022 -0.00041 4 2PY 0.00016 0.00024 0.00003 -0.00030 -0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00250 0.00312 -0.00396 -0.01670 -0.01357 7 3PX -0.00009 0.00042 -0.00167 -0.00440 -0.00161 8 3PY -0.00133 -0.00199 0.00113 0.00332 0.00044 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00022 -0.00021 0.00009 -0.00476 -0.00740 11 4YY -0.00030 -0.00031 0.00013 -0.00487 -0.00735 12 4ZZ -0.00010 -0.00011 0.00007 -0.00503 -0.00777 13 4XY -0.00003 -0.00003 -0.00003 -0.00012 -0.00011 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.68804 0.71520 -0.02760 -0.00398 -0.00592 17 2S 0.03403 0.03552 -0.00191 -0.00063 -0.00052 18 2PX -0.00011 -0.00003 -0.00027 0.00000 0.00005 19 2PY -0.00009 -0.00016 0.00014 -0.00019 -0.00034 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01114 -0.01086 0.00830 0.00831 0.00413 22 3PX -0.00156 -0.00126 0.00370 0.00244 0.00064 23 3PY -0.00087 -0.00103 0.00068 0.00338 0.00149 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00617 -0.00654 -0.00012 -0.00004 -0.00012 26 4YY -0.00620 -0.00653 -0.00007 -0.00022 -0.00045 27 4ZZ -0.00658 -0.00680 0.00008 -0.00012 -0.00003 28 4XY 0.00002 0.00004 0.00011 0.00005 0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.03845 0.00074 0.99209 0.00012 0.00002 32 2S 0.00133 0.00003 0.04953 0.00021 0.00004 33 2PX -0.00001 0.00038 0.00000 0.00000 -0.00002 34 2PY -0.00027 -0.00001 -0.00009 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00698 0.00013 -0.01833 -0.00504 -0.00099 37 3PX 0.00004 -0.00190 0.00000 -0.00003 0.00015 38 3PY 0.00279 0.00005 -0.00443 -0.00348 -0.00068 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00103 -0.00002 -0.00906 0.00014 0.00003 41 4YY -0.00077 -0.00001 -0.00898 0.00011 0.00002 42 4ZZ -0.00059 -0.00001 -0.00944 0.00007 0.00001 43 4XY 0.00000 0.00013 0.00000 0.00001 -0.00006 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 4 C 1S 0.71467 -0.68859 -0.02759 -0.00593 0.00399 47 2S 0.03535 -0.03421 -0.00191 -0.00078 0.00025 48 2PX 0.00011 -0.00002 0.00027 -0.00002 0.00004 49 2PY -0.00010 0.00016 0.00014 -0.00030 0.00024 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.01154 0.01043 0.00830 0.00925 -0.00069 52 3PX 0.00160 -0.00120 -0.00370 -0.00250 -0.00033 53 3PY -0.00091 0.00099 0.00068 0.00369 -0.00011 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00642 0.00630 -0.00012 -0.00009 0.00010 56 4YY -0.00645 0.00629 -0.00007 -0.00037 0.00034 57 4ZZ -0.00684 0.00655 0.00008 -0.00012 -0.00002 58 4XY -0.00002 0.00004 -0.00011 -0.00007 0.00004 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 5 C 1S 0.00486 -0.00472 -0.00017 0.82392 -0.55416 62 2S 0.00006 0.00001 0.00018 0.04165 -0.02741 63 2PX 0.00000 0.00001 -0.00003 0.00036 -0.00030 64 2PY 0.00017 -0.00023 0.00003 -0.00037 0.00011 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00261 -0.00303 -0.00395 -0.02058 0.00627 67 3PX 0.00007 0.00042 0.00167 0.00468 0.00017 68 3PY -0.00140 0.00193 0.00113 0.00324 0.00084 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00022 0.00020 0.00009 -0.00720 0.00507 71 4YY -0.00032 0.00029 0.00013 -0.00728 0.00497 72 4ZZ -0.00010 0.00011 0.00007 -0.00759 0.00530 73 4XY 0.00003 -0.00003 0.00003 0.00015 -0.00006 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 6 H 1S -0.00004 0.00001 -0.00005 -0.00048 -0.00042 77 2S -0.00003 0.00018 -0.00026 0.00008 0.00118 78 3PX 0.00005 0.00006 -0.00001 -0.00025 -0.00032 79 3PY -0.00001 0.00000 -0.00004 0.00007 0.00015 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 7 H 1S -0.00038 -0.00039 0.00004 0.00002 -0.00002 82 2S 0.00108 0.00095 0.00063 0.00081 0.00015 83 3PX -0.00019 -0.00023 0.00007 0.00003 0.00004 84 3PY -0.00014 -0.00011 0.00004 -0.00002 0.00004 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00002 0.00000 -0.00062 -0.00015 -0.00003 87 2S 0.00055 0.00001 0.00090 -0.00070 -0.00014 88 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 89 3PY 0.00010 0.00000 -0.00033 0.00001 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00039 0.00037 0.00004 0.00001 0.00003 92 2S 0.00111 -0.00091 0.00063 0.00081 0.00016 93 3PX 0.00020 -0.00022 -0.00007 -0.00004 0.00003 94 3PY -0.00014 0.00011 0.00004 -0.00001 -0.00004 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00004 -0.00002 -0.00005 -0.00061 0.00021 97 2S -0.00002 -0.00018 -0.00026 0.00052 -0.00107 98 3PX -0.00005 0.00005 0.00001 0.00035 -0.00020 99 3PY -0.00001 0.00000 -0.00004 0.00012 -0.00011 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 H 1S -0.00007 0.00000 -0.00004 -0.00019 -0.00004 102 2S 0.00093 0.00002 0.00102 0.00301 0.00059 103 3PX 0.00000 0.00001 0.00000 -0.00003 0.00014 104 3PY -0.00001 0.00000 0.00001 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S -0.00007 0.00000 0.00002 0.00000 0.00000 107 2S -0.00057 -0.00001 0.00005 -0.00039 -0.00008 108 2PX 0.00000 0.00010 0.00000 -0.00003 0.00016 109 2PY 0.00020 0.00000 -0.00010 -0.00013 -0.00003 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00090 0.00002 0.00223 0.01095 0.00214 112 3PX 0.00001 -0.00071 0.00000 0.00059 -0.00301 113 3PY -0.00152 -0.00003 -0.00243 -0.00874 -0.00171 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00012 0.00000 0.00010 -0.00019 -0.00004 116 4YY 0.00014 0.00000 0.00011 0.00019 0.00004 117 4ZZ -0.00015 0.00000 -0.00001 -0.00011 -0.00002 118 4XY 0.00000 0.00004 0.00000 0.00003 -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 -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 1 1 C 1S -0.00019 -0.06741 0.09914 0.10988 -0.09911 2 2S 0.00030 0.12444 -0.18930 -0.21238 0.19819 3 2PX 0.00012 0.01357 0.02337 0.00759 -0.04766 4 2PY -0.00012 -0.05854 0.07767 0.01171 0.05198 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 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3PY 0.18555 24 3PZ 0.47032 25 4XX -0.00306 26 4YY -0.00175 27 4ZZ -0.02462 28 4XY 0.01552 29 4XZ 0.00320 30 4YZ 0.00661 31 3 C 1S 1.99185 32 2S 0.69918 33 2PX 0.74889 34 2PY 0.70391 35 2PZ 0.62491 36 3S 0.49673 37 3PX 0.17474 38 3PY 0.16418 39 3PZ 0.51415 40 4XX 0.00055 41 4YY 0.00004 42 4ZZ -0.02441 43 4XY 0.01003 44 4XZ 0.00644 45 4YZ 0.00153 46 4 C 1S 1.99189 47 2S 0.71145 48 2PX 0.71731 49 2PY 0.75677 50 2PZ 0.57134 51 3S 0.49824 52 3PX 0.20959 53 3PY 0.18554 54 3PZ 0.47032 55 4XX -0.00306 56 4YY -0.00175 57 4ZZ -0.02462 58 4XY 0.01552 59 4XZ 0.00320 60 4YZ 0.00662 61 5 C 1S 1.99220 62 2S 0.70198 63 2PX 0.73913 64 2PY 0.73787 65 2PZ 0.56413 66 3S 0.57522 67 3PX 0.15433 68 3PY 0.16566 69 3PZ 0.49075 70 4XX -0.00258 71 4YY -0.00162 72 4ZZ -0.02167 73 4XY 0.00738 74 4XZ 0.00065 75 4YZ 0.00415 76 6 H 1S 0.54360 77 2S 0.48390 78 3PX 0.00668 79 3PY 0.00364 80 3PZ 0.00327 81 7 H 1S 0.54556 82 2S 0.46789 83 3PX 0.00595 84 3PY 0.00357 85 3PZ 0.00302 86 8 H 1S 0.54446 87 2S 0.46904 88 3PX 0.00203 89 3PY 0.00744 90 3PZ 0.00364 91 9 H 1S 0.54556 92 2S 0.46789 93 3PX 0.00595 94 3PY 0.00357 95 3PZ 0.00302 96 10 H 1S 0.54360 97 2S 0.48390 98 3PX 0.00668 99 3PY 0.00365 100 3PZ 0.00327 101 11 H 1S 0.52185 102 2S 0.69702 103 3PX 0.00075 104 3PY 0.00415 105 3PZ 0.00090 106 12 B 1S 1.99142 107 2S 0.52327 108 2PX 0.63116 109 2PY 0.59866 110 2PZ 0.30128 111 3S 0.36538 112 3PX 0.17356 113 3PY 0.13829 114 3PZ 0.30471 115 4XX 0.01522 116 4YY 0.01806 117 4ZZ -0.01500 118 4XY 0.01642 119 4XZ 0.00454 120 4YZ 0.00302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812408 0.574248 -0.037435 -0.031109 -0.011677 0.310597 2 C 0.574248 4.860657 0.528622 -0.039822 -0.031112 -0.043589 3 C -0.037435 0.528622 4.989905 0.528592 -0.037434 0.008782 4 C -0.031109 -0.039822 0.528592 4.860652 0.574277 0.000831 5 C -0.011677 -0.031112 -0.037434 0.574277 4.812454 0.003113 6 H 0.310597 -0.043589 0.008782 0.000831 0.003113 0.840847 7 H -0.052632 0.322529 -0.070242 0.007298 0.000211 -0.016094 8 H 0.006209 -0.054934 0.339879 -0.054932 0.006209 -0.000283 9 H 0.000211 0.007298 -0.070241 0.322528 -0.052634 0.000018 10 H 0.003112 0.000831 0.008781 -0.043590 0.310598 -0.000154 11 H -0.026243 0.001131 0.001585 0.001131 -0.026248 -0.002399 12 B 0.559861 -0.017497 -0.078069 -0.017495 0.559817 -0.060575 7 8 9 10 11 12 1 C -0.052632 0.006209 0.000211 0.003112 -0.026243 0.559861 2 C 0.322529 -0.054934 0.007298 0.000831 0.001131 -0.017497 3 C -0.070242 0.339879 -0.070241 0.008781 0.001585 -0.078069 4 C 0.007298 -0.054932 0.322528 -0.043590 0.001131 -0.017495 5 C 0.000211 0.006209 -0.052634 0.310598 -0.026248 0.559817 6 H -0.016094 -0.000283 0.000018 -0.000154 -0.002399 -0.060575 7 H 0.836215 -0.009967 -0.000270 0.000018 -0.000189 0.009115 8 H -0.009967 0.803976 -0.009966 -0.000283 0.000012 0.000678 9 H -0.000270 -0.009966 0.836219 -0.016092 -0.000189 0.009114 10 H 0.000018 -0.000283 -0.016092 0.840835 -0.002398 -0.060568 11 H -0.000189 0.000012 -0.000189 -0.002398 0.957583 0.320897 12 B 0.009115 0.000678 0.009114 -0.060568 0.320897 3.844706 Mulliken atomic charges: 1 1 C -0.107550 2 C -0.108363 3 C -0.112726 4 C -0.108360 5 C -0.107573 6 H -0.041094 7 H -0.025994 8 H -0.026597 9 H -0.025996 10 H -0.041090 11 H -0.224672 12 B -0.069984 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148645 2 C -0.134357 3 C -0.139323 4 C -0.134356 5 C -0.148662 12 B -0.294656 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 498.8814 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -2.8465 Z= 0.0001 Tot= 2.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8528 YY= -49.9624 ZZ= -41.9733 XY= 0.0007 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4100 YY= -4.6996 ZZ= 3.2896 XY= 0.0007 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0012 YYY= -28.3807 ZZZ= 0.0001 XYY= 0.0023 XXY= -4.6533 XXZ= 0.0004 XZZ= 0.0003 YZZ= -2.6200 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7426 YYYY= -431.1113 ZZZZ= -47.1657 XXXY= 0.0025 XXXZ= -0.0003 YYYX= 0.0063 YYYZ= -0.0033 ZZZX= 0.0000 ZZZY= -0.0004 XXYY= -124.8705 XXZZ= -70.9406 YYZZ= -73.2441 XXYZ= -0.0001 YYXZ= -0.0001 ZZXY= 0.0006 N-N= 1.883729144863D+02 E-N=-8.921775223132D+02 KE= 2.169335733333D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -9.983693 15.881613 2 O -9.983681 15.881911 3 O -9.974454 15.881901 4 O -9.945131 15.885161 5 O -9.945118 15.882304 6 O -6.473471 10.794145 7 O -0.604341 1.482621 8 O -0.519559 1.545430 9 O -0.460797 1.455997 10 O -0.366505 1.372191 11 O -0.321739 1.195473 12 O -0.289403 1.007824 13 O -0.209443 1.126259 14 O -0.203750 1.191408 15 O -0.189884 1.356999 16 O -0.168714 1.194180 17 O -0.132079 0.905956 18 O -0.091715 1.084266 19 O -0.083871 1.295999 20 O -0.034931 1.075204 21 O 0.010936 0.969947 22 V 0.214694 1.289217 23 V 0.232485 1.099864 24 V 0.268327 0.888388 25 V 0.315155 0.947958 26 V 0.335050 0.981599 27 V 0.352893 1.100941 28 V 0.357867 1.100628 29 V 0.370265 1.381857 30 V 0.410177 1.125602 31 V 0.452141 0.954993 32 V 0.489627 1.085143 33 V 0.509356 1.511825 34 V 0.516575 1.425201 35 V 0.612057 1.544360 36 V 0.617539 1.446653 37 V 0.679184 1.651832 38 V 0.690939 1.429091 39 V 0.738278 1.921829 40 V 0.760966 1.994288 41 V 0.788165 1.971463 42 V 0.802278 2.084161 43 V 0.804207 2.147572 44 V 0.817532 2.119409 45 V 0.826010 2.290619 46 V 0.837417 2.667787 47 V 0.856150 2.206504 48 V 0.868619 2.260648 49 V 0.936983 2.300739 50 V 0.989319 2.232071 51 V 1.006323 2.606642 52 V 1.011621 2.495768 53 V 1.032255 2.519629 54 V 1.034754 2.495686 55 V 1.055961 2.571146 56 V 1.113425 2.435668 57 V 1.134038 2.827483 58 V 1.163421 2.259357 59 V 1.188183 2.367815 60 V 1.266236 2.037587 61 V 1.282772 2.041442 62 V 1.306547 2.270133 63 V 1.394535 2.305796 64 V 1.397436 2.146217 65 V 1.409148 2.068014 66 V 1.488421 2.376627 67 V 1.559726 2.400136 68 V 1.583302 2.453348 69 V 1.617708 2.466635 70 V 1.622149 2.488252 71 V 1.637404 2.536632 72 V 1.755727 2.535047 73 V 1.846772 2.881976 74 V 1.867802 2.739704 75 V 2.003872 3.011903 76 V 2.069957 3.104725 77 V 2.072511 3.203723 78 V 2.089753 2.872079 79 V 2.116474 3.219880 80 V 2.117532 2.876477 81 V 2.152833 3.228645 82 V 2.186093 3.296722 83 V 2.203952 2.970460 84 V 2.281847 3.355536 85 V 2.363698 3.298332 86 V 2.456447 3.442793 87 V 2.481597 3.436853 88 V 2.503357 3.432935 89 V 2.520329 3.564119 90 V 2.529983 3.128757 91 V 2.536289 3.483181 92 V 2.588125 3.342650 93 V 2.592237 3.316436 94 V 2.603356 3.310764 95 V 2.666635 3.946171 96 V 2.668376 3.774216 97 V 2.676770 3.775308 98 V 2.738985 3.473716 99 V 2.748205 3.775938 100 V 2.779159 3.589449 101 V 2.810062 3.812746 102 V 2.880519 3.957307 103 V 2.919687 3.747004 104 V 2.930747 4.241338 105 V 3.133565 4.237258 106 V 3.194331 4.505820 107 V 3.242094 4.699763 108 V 3.316815 4.544725 109 V 3.414382 4.721891 110 V 3.422673 4.843760 111 V 3.509174 4.936117 112 V 3.620269 5.378490 113 V 3.662638 5.261460 114 V 3.868175 7.270468 115 V 4.075359 6.016741 116 V 4.383811 10.061689 117 V 4.417169 10.158334 118 V 4.610970 10.126600 119 V 4.681697 9.930688 120 V 4.951374 10.038049 Total kinetic energy from orbitals= 2.169335733333D+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: Boratabenzene_MOs Storage needed: 43764 in NPA, 58119 in NBO ( 33553616 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -9.79381 2 C 1 S Val( 2S) 1.04973 0.00469 3 C 1 S Ryd( 3S) 0.00099 1.34727 4 C 1 S Ryd( 4S) 0.00002 4.55843 5 C 1 px Val( 2p) 1.28826 0.13836 6 C 1 px Ryd( 3p) 0.00476 1.33879 7 C 1 py Val( 2p) 1.14505 0.16499 8 C 1 py Ryd( 3p) 0.00336 1.00749 9 C 1 pz Val( 2p) 1.09411 0.11695 10 C 1 pz Ryd( 3p) 0.00077 0.85682 11 C 1 dxy Ryd( 3d) 0.00038 2.68957 12 C 1 dxz Ryd( 3d) 0.00006 2.13394 13 C 1 dyz Ryd( 3d) 0.00039 2.16633 14 C 1 dx2y2 Ryd( 3d) 0.00071 2.75242 15 C 1 dz2 Ryd( 3d) 0.00035 2.53020 16 C 2 S Cor( 1S) 1.99910 -9.83435 17 C 2 S Val( 2S) 0.94984 0.04276 18 C 2 S Ryd( 3S) 0.00058 1.38019 19 C 2 S Ryd( 4S) 0.00004 4.23491 20 C 2 px Val( 2p) 1.12953 0.16052 21 C 2 px Ryd( 3p) 0.00524 1.14776 22 C 2 py Val( 2p) 1.11632 0.16484 23 C 2 py Ryd( 3p) 0.00454 1.01585 24 C 2 pz Val( 2p) 1.04150 0.10335 25 C 2 pz Ryd( 3p) 0.00091 0.81630 26 C 2 dxy Ryd( 3d) 0.00097 2.77003 27 C 2 dxz Ryd( 3d) 0.00029 2.11516 28 C 2 dyz Ryd( 3d) 0.00065 2.14748 29 C 2 dx2y2 Ryd( 3d) 0.00054 2.66445 30 C 2 dz2 Ryd( 3d) 0.00036 2.54255 31 C 3 S Cor( 1S) 1.99907 -9.82783 32 C 3 S Val( 2S) 0.94729 0.04222 33 C 3 S Ryd( 3S) 0.00059 1.30838 34 C 3 S Ryd( 4S) 0.00004 4.34154 35 C 3 px Val( 2p) 1.07117 0.16908 36 C 3 px Ryd( 3p) 0.00441 0.88764 37 C 3 py Val( 2p) 1.16258 0.15611 38 C 3 py Ryd( 3p) 0.00431 1.31009 39 C 3 pz Val( 2p) 1.14588 0.09998 40 C 3 pz Ryd( 3p) 0.00209 0.81847 41 C 3 dxy Ryd( 3d) 0.00057 2.64897 42 C 3 dxz Ryd( 3d) 0.00052 2.15625 43 C 3 dyz Ryd( 3d) 0.00016 2.11153 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.78209 45 C 3 dz2 Ryd( 3d) 0.00037 2.53530 46 C 4 S Cor( 1S) 1.99910 -9.83435 47 C 4 S Val( 2S) 0.94984 0.04276 48 C 4 S Ryd( 3S) 0.00058 1.38021 49 C 4 S Ryd( 4S) 0.00004 4.23489 50 C 4 px Val( 2p) 1.12953 0.16052 51 C 4 px Ryd( 3p) 0.00524 1.14782 52 C 4 py Val( 2p) 1.11631 0.16484 53 C 4 py Ryd( 3p) 0.00454 1.01579 54 C 4 pz Val( 2p) 1.04151 0.10335 55 C 4 pz Ryd( 3p) 0.00091 0.81630 56 C 4 dxy Ryd( 3d) 0.00097 2.76999 57 C 4 dxz Ryd( 3d) 0.00029 2.11514 58 C 4 dyz Ryd( 3d) 0.00065 2.14750 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.66448 60 C 4 dz2 Ryd( 3d) 0.00036 2.54256 61 C 5 S Cor( 1S) 1.99901 -9.79382 62 C 5 S Val( 2S) 1.04973 0.00469 63 C 5 S Ryd( 3S) 0.00099 1.34723 64 C 5 S Ryd( 4S) 0.00002 4.55840 65 C 5 px Val( 2p) 1.28828 0.13836 66 C 5 px Ryd( 3p) 0.00476 1.33872 67 C 5 py Val( 2p) 1.14503 0.16500 68 C 5 py Ryd( 3p) 0.00336 1.00753 69 C 5 pz Val( 2p) 1.09407 0.11695 70 C 5 pz Ryd( 3p) 0.00077 0.85682 71 C 5 dxy Ryd( 3d) 0.00038 2.68966 72 C 5 dxz Ryd( 3d) 0.00006 2.13392 73 C 5 dyz Ryd( 3d) 0.00039 2.16634 74 C 5 dx2y2 Ryd( 3d) 0.00071 2.75231 75 C 5 dz2 Ryd( 3d) 0.00035 2.53018 76 H 6 S Val( 1S) 0.81402 0.26572 77 H 6 S Ryd( 2S) 0.00143 0.79854 78 H 6 px Ryd( 2p) 0.00037 3.11527 79 H 6 py Ryd( 2p) 0.00020 2.75365 80 H 6 pz Ryd( 2p) 0.00019 2.42935 81 H 7 S Val( 1S) 0.81832 0.24465 82 H 7 S Ryd( 2S) 0.00197 0.76078 83 H 7 px Ryd( 2p) 0.00033 3.04792 84 H 7 py Ryd( 2p) 0.00017 2.85361 85 H 7 pz Ryd( 2p) 0.00017 2.41162 86 H 8 S Val( 1S) 0.81237 0.24689 87 H 8 S Ryd( 2S) 0.00131 0.75062 88 H 8 px Ryd( 2p) 0.00008 2.71346 89 H 8 py Ryd( 2p) 0.00040 3.19821 90 H 8 pz Ryd( 2p) 0.00021 2.41603 91 H 9 S Val( 1S) 0.81832 0.24465 92 H 9 S Ryd( 2S) 0.00197 0.76078 93 H 9 px Ryd( 2p) 0.00033 3.04798 94 H 9 py Ryd( 2p) 0.00017 2.85354 95 H 9 pz Ryd( 2p) 0.00017 2.41162 96 H 10 S Val( 1S) 0.81402 0.26572 97 H 10 S Ryd( 2S) 0.00143 0.79854 98 H 10 px Ryd( 2p) 0.00037 3.11515 99 H 10 py Ryd( 2p) 0.00020 2.75377 100 H 10 pz Ryd( 2p) 0.00019 2.42935 101 H 11 S Val( 1S) 1.09588 0.20762 102 H 11 S Ryd( 2S) 0.00012 0.93805 103 H 11 px Ryd( 2p) 0.00001 2.60788 104 H 11 py Ryd( 2p) 0.00037 3.12610 105 H 11 pz Ryd( 2p) 0.00004 2.43481 106 B 12 S Cor( 1S) 1.99906 -6.36916 107 B 12 S Val( 2S) 0.67830 0.28722 108 B 12 S Ryd( 3S) 0.00040 1.21178 109 B 12 S Ryd( 4S) 0.00020 3.14041 110 B 12 px Val( 2p) 0.69914 0.36611 111 B 12 px Ryd( 3p) 0.00376 0.66672 112 B 12 py Val( 2p) 0.83955 0.39680 113 B 12 py Ryd( 3p) 0.00308 0.81564 114 B 12 pz Val( 2p) 0.57075 0.23029 115 B 12 pz Ryd( 3p) 0.00183 0.68194 116 B 12 dxy Ryd( 3d) 0.00082 2.22942 117 B 12 dxz Ryd( 3d) 0.00022 1.75823 118 B 12 dyz Ryd( 3d) 0.00026 1.72024 119 B 12 dx2y2 Ryd( 3d) 0.00070 2.32814 120 B 12 dz2 Ryd( 3d) 0.00033 2.07464 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58794 1.99901 4.57715 0.01178 6.58794 C 2 -0.25041 1.99910 4.23719 0.01412 6.25041 C 3 -0.33984 1.99907 4.32693 0.01384 6.33984 C 4 -0.25043 1.99910 4.23720 0.01412 6.25043 C 5 -0.58790 1.99901 4.57711 0.01178 6.58790 H 6 0.18380 0.00000 0.81402 0.00218 0.81620 H 7 0.17906 0.00000 0.81832 0.00262 0.82094 H 8 0.18564 0.00000 0.81237 0.00200 0.81436 H 9 0.17906 0.00000 0.81832 0.00262 0.82094 H 10 0.18380 0.00000 0.81402 0.00218 0.81620 H 11 -0.09642 0.00000 1.09588 0.00054 1.09642 B 12 0.20160 1.99906 2.78774 0.01160 4.79840 ======================================================================= * Total * -1.00000 11.99436 29.91625 0.08939 42.00000 Natural Population -------------------------------------------------------- Core 11.99436 ( 99.9530% of 12) Valence 29.91625 ( 99.7208% of 30) Natural Minimal Basis 41.91061 ( 99.7872% of 42) Natural Rydberg Basis 0.08939 ( 0.2128% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.53)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.29)3p( 0.01) C 5 [core]2S( 1.05)2p( 3.53)3p( 0.01) H 6 1S( 0.81) H 7 1S( 0.82) H 8 1S( 0.81) H 9 1S( 0.82) H 10 1S( 0.81) H 11 1S( 1.10) B 12 [core]2S( 0.68)2p( 2.11)3p( 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 39.10592 2.89408 6 12 0 3 3 3 0.49 2(2) 1.90 39.10592 2.89408 6 12 0 3 3 3 0.49 3(1) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 4(2) 1.80 39.10592 2.89408 6 12 0 3 3 3 0.49 5(1) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 6(2) 1.70 40.37196 1.62804 6 14 0 1 1 3 0.49 7(3) 1.70 40.37181 1.62819 6 14 0 1 1 3 0.49 8(4) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 9(1) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 10(2) 1.60 40.37196 1.62804 6 14 0 1 1 3 0.49 11(3) 1.60 40.37181 1.62819 6 14 0 1 1 3 0.49 12(4) 1.60 40.45421 1.54579 6 14 0 1 1 3 0.40 13(1) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 14(2) 1.50 40.37196 1.62804 6 14 0 1 1 3 0.49 15(3) 1.50 40.37181 1.62819 6 14 0 1 1 3 0.49 16(4) 1.50 40.45421 1.54579 6 14 0 1 1 3 0.40 17(1) 1.70 40.45421 1.54579 6 14 0 1 1 3 0.40 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 11.99438 ( 99.953% of 12) Valence Lewis 28.45983 ( 94.866% of 30) ================== ============================ Total Lewis 40.45421 ( 96.320% of 42) ----------------------------------------------------- Valence non-Lewis 1.48658 ( 3.539% of 42) Rydberg non-Lewis 0.05921 ( 0.141% of 42) ================== ============================ Total non-Lewis 1.54579 ( 3.680% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98270) BD ( 1) C 1 - C 2 ( 49.23%) 0.7017* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0027 -0.0269 -0.8202 -0.0353 -0.0001 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 50.77%) 0.7125* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 2. (1.76862) BD ( 2) C 1 - C 2 ( 51.87%) 0.7202* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9998 -0.0054 0.0000 0.0016 -0.0185 0.0000 0.0000 ( 48.13%) 0.6937* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0213 0.0000 0.0031 0.0171 0.0000 0.0000 3. (1.98420) BD ( 1) C 1 - H 6 ( 59.41%) 0.7708* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 -0.7907 0.0003 0.3469 0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0150 -0.0119 ( 40.59%) 0.6371* H 6 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 0.0192 -0.0100 0.0000 4. (1.96997) BD ( 1) C 1 - B 12 ( 66.70%) 0.8167* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6482 0.0158 0.0012 0.6115 -0.0293 0.4524 0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 0.0041 -0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 -0.7056 -0.0393 -0.4071 0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 0.0082 -0.0133 5. (1.97971) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6875 0.0034 -0.4133 -0.0325 0.0001 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 0.3752 -0.0141 -0.0001 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 6. (1.98570) BD ( 1) C 2 - H 7 ( 59.32%) 0.7702* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 0.7228 -0.0089 0.4563 -0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 -0.0069 0.0111 ( 40.68%) 0.6378* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 -0.0187 -0.0116 0.0000 7. (1.97970) BD ( 1) C 3 - C 4 ( 50.04%) 0.7074* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 0.7062 0.0327 0.3754 -0.0141 0.0000 0.0000 0.0137 0.0000 0.0000 0.0078 -0.0107 ( 49.96%) 0.7068* C 4 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 -0.6874 -0.0034 -0.4134 -0.0325 0.0000 0.0000 0.0146 0.0000 0.0000 0.0081 -0.0107 8. (1.98507) BD ( 1) C 3 - H 8 ( 59.44%) 0.7710* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0116 0.0020 -0.0001 0.0000 0.8469 -0.0076 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0178 0.0110 ( 40.56%) 0.6369* H 8 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0000 -0.0217 0.0000 9. (1.98270) BD ( 1) C 4 - C 5 ( 50.77%) 0.7125* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 0.0573 0.0311 0.7869 0.0164 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0150 -0.0098 ( 49.23%) 0.7017* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 -0.0025 0.0269 -0.8201 -0.0353 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.0173 -0.0123 10. (1.76867) BD ( 2) C 4 - C 5 ( 48.13%) 0.6938* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 51.87%) 0.7202* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 11. (1.98570) BD ( 1) C 4 - H 9 ( 59.32%) 0.7702* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 0.7228 -0.0089 -0.4562 0.0100 0.0000 0.0000 -0.0177 0.0000 0.0000 0.0069 -0.0111 ( 40.68%) 0.6378* H 9 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 -0.0187 0.0116 0.0000 12. (1.98420) BD ( 1) C 5 - H 10 ( 59.41%) 0.7708* C 5 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) -0.0003 0.5038 -0.0051 -0.0025 0.7906 -0.0003 0.3471 0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 0.0149 -0.0119 ( 40.59%) 0.6371* H 10 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0005 -0.0192 -0.0100 0.0000 13. (1.96996) BD ( 1) C 5 - B 12 ( 66.70%) 0.8167* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6481 -0.0158 -0.0012 0.6116 -0.0293 -0.4523 -0.0090 0.0000 0.0000 0.0059 0.0000 0.0000 -0.0041 0.0057 ( 33.30%) 0.5771* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 -0.7057 -0.0393 0.4070 -0.0096 0.0000 0.0000 0.0230 0.0000 0.0000 -0.0082 0.0133 14. (1.98604) BD ( 1) H 11 - B 12 ( 55.09%) 0.7422* H 11 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0001 0.0000 -0.0180 0.0000 ( 44.91%) 0.6702* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) -0.0005 0.5758 0.0069 -0.0060 -0.0001 0.0000 0.8172 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0105 15. (1.99902) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99910) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 17. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 18. (1.99910) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99902) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.14688) LP ( 1) C 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9996 -0.0282 0.0000 0.0000 0.0088 0.0000 0.0000 22. (0.57262) LP*( 1) B 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.9984 -0.0535 0.0000 0.0000 -0.0199 0.0000 0.0000 23. (0.00345) RY*( 1) C 1 s( 0.48%)p99.99( 94.04%)d11.34( 5.48%) 0.0000 -0.0331 0.0610 0.0030 -0.0221 -0.9658 0.0123 -0.0832 0.0000 -0.0001 0.2204 0.0000 0.0000 -0.0771 0.0160 24. (0.00206) RY*( 2) C 1 s( 1.83%)p52.13( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 -0.0033 -0.0499 -0.0342 0.9742 0.0000 0.0001 0.0598 0.0000 0.0001 -0.1594 0.0053 25. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0052 0.8370 0.0000 -0.1119 -0.5356 0.0000 0.0000 26. (0.00017) RY*( 4) C 1 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.83%) 0.0000 0.0008 0.9310 -0.1360 -0.0072 0.0037 -0.0233 -0.0763 0.0000 0.0001 -0.1679 0.0001 0.0000 0.2649 -0.1000 27. (0.00006) RY*( 5) C 1 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 28. (0.00006) RY*( 6) C 1 s( 1.03%)p 1.46( 1.50%)d94.57( 97.47%) 29. (0.00001) RY*( 7) C 1 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 30. (0.00001) RY*( 8) C 1 s( 1.45%)p 0.11( 0.15%)d68.09( 98.40%) 31. (0.00001) RY*( 9) C 1 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 32. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 14.02%)d 6.13( 85.98%) 33. (0.00520) RY*( 1) C 2 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 0.0190 0.8879 0.0213 0.3605 0.0000 -0.0001 0.2691 0.0000 0.0000 0.0808 -0.0400 34. (0.00313) RY*( 2) C 2 s( 0.17%)p99.99( 97.82%)d11.52( 2.00%) 0.0000 0.0010 0.0405 -0.0099 -0.0253 0.3690 0.0292 -0.9168 0.0000 0.0001 0.0510 0.0000 0.0000 -0.1320 0.0024 35. (0.00097) RY*( 3) C 2 s( 0.00%)p 1.00( 2.46%)d39.71( 97.54%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 0.0166 0.1559 0.0001 0.4823 -0.8619 0.0000 0.0000 36. (0.00045) RY*( 4) C 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0144 -0.9335 0.0000 -0.2128 -0.2882 0.0000 -0.0001 37. (0.00030) RY*( 5) C 2 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 0.0215 -0.0861 0.0025 0.0479 0.0000 0.0002 0.3038 0.0000 0.0002 -0.1838 0.0363 38. (0.00013) RY*( 6) C 2 s( 11.11%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 -0.0101 0.1203 0.0206 -0.0766 0.0000 0.0001 -0.5098 0.0000 0.0000 0.7770 0.0667 39. (0.00005) RY*( 7) C 2 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 40. (0.00001) RY*( 8) C 2 s( 2.31%)p 3.10( 7.17%)d39.13( 90.52%) 41. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 10.41%)d 8.61( 89.59%) 42. (0.00001) RY*(10) C 2 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 43. (0.00435) RY*( 1) C 3 s( 0.02%)p99.99( 93.02%)d99.99( 6.96%) 0.0000 0.0117 -0.0033 0.0032 0.0000 -0.0001 0.0219 0.9642 0.0000 0.0001 0.0000 0.0000 0.0000 -0.2617 -0.0337 44. (0.00250) RY*( 2) C 3 s( 0.00%)p 1.00( 97.79%)d 0.02( 2.21%) 0.0000 0.0000 0.0001 0.0000 -0.0429 0.9879 0.0000 0.0001 0.0000 0.0001 -0.1488 0.0000 0.0000 0.0000 0.0000 45. (0.00126) RY*( 3) C 3 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0252 0.9689 0.0000 0.0000 0.2460 0.0000 -0.0001 46. (0.00052) RY*( 4) C 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 1.0000 0.0001 0.0000 0.0000 47. (0.00036) RY*( 5) C 3 s( 98.76%)p 0.00( 0.10%)d 0.01( 1.15%) 0.0000 0.0014 0.9864 0.1205 0.0000 0.0000 0.0165 -0.0262 0.0000 0.0000 0.0000 -0.0003 -0.0001 -0.1016 -0.0338 48. (0.00012) RY*( 6) C 3 s( 0.00%)p 1.00( 2.25%)d43.41( 97.75%) 0.0000 0.0000 0.0000 -0.0001 -0.0261 0.1478 0.0000 0.0000 0.0000 0.0000 0.9887 -0.0001 0.0000 -0.0002 0.0000 49. (0.00005) RY*( 7) C 3 s( 58.41%)p 0.00( 0.07%)d 0.71( 41.52%) 50. (0.00001) RY*( 8) C 3 s( 2.91%)p 2.33( 6.78%)d31.03( 90.31%) 51. (0.00000) RY*( 9) C 3 s( 0.00%)p 1.00( 6.06%)d15.50( 93.94%) 52. (0.00001) RY*(10) C 3 s( 39.94%)p 0.00( 0.08%)d 1.50( 59.98%) 53. (0.00520) RY*( 1) C 4 s( 0.02%)p99.99( 91.92%)d99.99( 8.06%) 0.0000 0.0121 -0.0064 -0.0078 -0.0190 -0.8879 0.0212 0.3604 0.0000 -0.0001 -0.2691 0.0000 0.0000 0.0809 -0.0400 54. (0.00313) RY*( 2) C 4 s( 0.17%)p99.99( 97.82%)d11.48( 2.00%) 0.0000 0.0010 0.0406 -0.0099 0.0253 -0.3689 0.0292 -0.9169 0.0000 0.0001 -0.0511 0.0000 0.0000 -0.1320 0.0024 55. (0.00097) RY*( 3) C 4 s( 0.00%)p 1.00( 2.46%)d39.71( 97.54%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0001 0.0166 0.1558 -0.0001 -0.4821 -0.8620 0.0001 0.0000 56. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0144 -0.9335 0.0000 0.2128 -0.2881 0.0001 0.0000 57. (0.00030) RY*( 5) C 4 s( 86.25%)p 0.01( 1.02%)d 0.15( 12.74%) 0.0000 0.0021 0.9225 0.1071 -0.0215 0.0861 0.0025 0.0480 0.0000 0.0001 -0.3038 0.0001 0.0002 -0.1837 0.0363 58. (0.00013) RY*( 6) C 4 s( 11.10%)p 0.19( 2.09%)d 7.82( 86.81%) 0.0000 0.0035 0.3305 0.0427 0.0101 -0.1203 0.0206 -0.0766 0.0000 0.0001 0.5101 0.0000 0.0001 0.7768 0.0667 59. (0.00005) RY*( 7) C 4 s( 64.80%)p 0.00( 0.02%)d 0.54( 35.18%) 60. (0.00001) RY*( 8) C 4 s( 2.31%)p 3.10( 7.17%)d39.12( 90.52%) 61. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 10.40%)d 8.61( 89.60%) 62. (0.00001) RY*(10) C 4 s( 35.36%)p 0.00( 0.07%)d 1.83( 64.58%) 63. (0.00345) RY*( 1) C 5 s( 0.48%)p99.99( 94.04%)d11.35( 5.48%) 0.0000 -0.0331 0.0610 0.0030 0.0221 0.9659 0.0123 -0.0829 0.0000 0.0000 -0.2205 0.0000 0.0000 -0.0770 0.0160 64. (0.00206) RY*( 2) C 5 s( 1.83%)p52.10( 95.27%)d 1.59( 2.90%) 0.0000 0.0086 0.1315 -0.0302 0.0033 0.0496 -0.0342 0.9742 0.0000 0.0000 -0.0598 0.0000 0.0000 -0.1594 0.0053 65. (0.00089) RY*( 3) C 5 s( 0.00%)p 1.00( 70.06%)d 0.43( 29.94%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0052 0.8370 0.0000 0.1121 -0.5356 0.0000 0.0000 66. (0.00017) RY*( 4) C 5 s( 88.52%)p 0.01( 0.64%)d 0.12( 10.84%) 0.0000 0.0008 0.9309 -0.1360 0.0072 -0.0037 -0.0234 -0.0764 0.0000 0.0001 0.1678 0.0000 0.0000 0.2651 -0.0999 67. (0.00006) RY*( 5) C 5 s( 0.00%)p 1.00( 15.96%)d 5.27( 84.04%) 68. (0.00006) RY*( 6) C 5 s( 1.04%)p 1.45( 1.50%)d94.11( 97.46%) 69. (0.00001) RY*( 7) C 5 s( 99.75%)p 0.00( 0.04%)d 0.00( 0.20%) 70. (0.00001) RY*( 8) C 5 s( 1.45%)p 0.11( 0.15%)d68.10( 98.40%) 71. (0.00001) RY*( 9) C 5 s( 7.03%)p 1.19( 8.36%)d12.04( 84.61%) 72. (0.00000) RY*(10) C 5 s( 0.00%)p 1.00( 14.02%)d 6.14( 85.98%) 73. (0.00144) RY*( 1) H 6 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 0.0789 0.0313 0.0000 74. (0.00019) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 -0.0004 1.0000 75. (0.00016) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 -0.4853 -0.8719 -0.0004 76. (0.00001) RY*( 4) H 6 s( 0.33%)p99.99( 99.67%) 77. (0.00197) RY*( 1) H 7 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 0.0038 0.0144 0.0000 78. (0.00017) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 1.0000 79. (0.00007) RY*( 3) H 7 s( 0.01%)p 1.00( 99.99%) 80. (0.00001) RY*( 4) H 7 s( 0.06%)p99.99( 99.94%) 81. (0.00131) RY*( 1) H 8 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0000 0.0207 0.0001 82. (0.00021) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0000 -0.0001 -1.0000 83. (0.00008) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 84. (0.00001) RY*( 4) H 8 s( 0.09%)p99.99( 99.91%) 85. (0.00197) RY*( 1) H 9 s( 99.98%)p 0.00( 0.02%) -0.0029 0.9999 -0.0038 0.0144 0.0000 86. (0.00017) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 1.0000 87. (0.00007) RY*( 3) H 9 s( 0.01%)p 1.00( 99.99%) 88. (0.00001) RY*( 4) H 9 s( 0.06%)p99.99( 99.94%) 89. (0.00144) RY*( 1) H 10 s( 99.28%)p 0.01( 0.72%) -0.0017 0.9964 -0.0789 0.0313 0.0000 90. (0.00019) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0002 1.0000 91. (0.00016) RY*( 3) H 10 s( 0.43%)p99.99( 99.57%) 0.0006 0.0658 0.4855 -0.8717 -0.0002 92. (0.00001) RY*( 4) H 10 s( 0.33%)p99.99( 99.67%) 93. (0.00012) RY*( 1) H 11 s( 99.91%)p 0.00( 0.09%) -0.0007 0.9995 0.0001 -0.0308 0.0000 94. (0.00004) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 95. (0.00001) RY*( 3) H 11 s( 0.13%)p99.99( 99.87%) 96. (0.00001) RY*( 4) H 11 s( 0.00%)p 1.00(100.00%) 97. (0.00331) RY*( 1) B 12 s( 3.33%)p27.21( 90.56%)d 1.84( 6.11%) 0.0000 -0.0078 0.1736 0.0556 0.0000 0.0000 0.0132 0.9515 0.0000 0.0001 0.0000 0.0000 0.0000 0.2444 0.0375 98. (0.00207) RY*( 2) B 12 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0536 0.9968 0.0000 0.0000 0.0000 0.0000 0.0598 0.0000 0.0000 -0.0001 0.0000 99. (0.00025) RY*( 3) B 12 s( 93.39%)p 0.02( 1.65%)d 0.05( 4.96%) 0.0000 0.0027 0.9121 0.3194 0.0000 0.0000 -0.0133 -0.1278 0.0000 0.0000 -0.0001 -0.0001 0.0000 -0.2226 0.0042 100. (0.00022) RY*( 4) B 12 s( 0.00%)p 1.00( 85.74%)d 0.17( 14.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0420 0.9250 -0.0001 0.0000 -0.3776 0.0000 -0.0001 101. (0.00022) RY*( 5) B 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 1.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 6) B 12 s( 94.15%)p 0.00( 0.02%)d 0.06( 5.83%) 0.0000 0.0024 -0.3184 0.9166 0.0000 0.0000 0.0113 -0.0103 0.0000 0.0000 0.0001 0.0001 0.0000 0.0202 0.2405 103. (0.00008) RY*( 7) B 12 s( 0.00%)p 1.00( 0.46%)d99.99( 99.54%) 104. (0.00002) RY*( 8) B 12 s( 3.29%)p 2.13( 7.00%)d27.25( 89.70%) 105. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 14.30%)d 6.00( 85.70%) 106. (0.00001) RY*(10) B 12 s( 5.88%)p 0.14( 0.83%)d15.87( 93.29%) 107. (0.01822) BD*( 1) C 1 - C 2 ( 50.77%) 0.7125* C 1 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 0.5697 -0.0200 0.0010 0.0027 -0.0269 -0.8202 -0.0353 -0.0001 0.0000 0.0006 0.0000 0.0000 -0.0173 -0.0123 ( 49.23%) -0.7017* C 2 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) -0.0001 0.6131 -0.0079 0.0007 -0.0575 -0.0311 0.7869 0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 -0.0150 -0.0098 108. (0.36769) BD*( 2) C 1 - C 2 ( 48.13%) 0.6937* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.9998 0.0054 0.0000 -0.0016 0.0185 0.0000 0.0000 ( 51.87%) -0.7202* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0213 0.0000 -0.0031 -0.0171 0.0000 0.0000 109. (0.01521) BD*( 1) C 1 - H 6 ( 40.59%) 0.6371* C 1 s( 25.38%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 0.7907 -0.0003 -0.3469 -0.0088 0.0000 0.0000 0.0111 0.0000 0.0000 -0.0150 0.0119 ( 59.41%) -0.7708* H 6 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 -0.0192 0.0100 0.0000 110. (0.01031) BD*( 1) C 1 - B 12 ( 33.30%) 0.5771* C 1 s( 42.04%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 -0.6482 -0.0158 -0.0012 -0.6115 0.0293 -0.4524 -0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 -0.0041 0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 -0.5779 0.0059 -0.0048 0.7056 0.0393 0.4071 -0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 -0.0082 0.0133 111. (0.01838) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.51%)p 1.82( 64.45%)d 0.00( 0.04%) -0.0001 0.5958 -0.0075 0.0006 0.6875 0.0034 -0.4133 -0.0325 0.0001 0.0000 -0.0146 0.0000 0.0000 0.0081 -0.0107 ( 49.96%) -0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) -0.0001 0.5989 -0.0072 0.0010 -0.7062 -0.0327 0.3752 -0.0141 -0.0001 0.0000 -0.0137 0.0000 0.0000 0.0078 -0.0107 112. (0.01839) BD*( 1) C 2 - H 7 ( 40.68%) 0.6378* C 2 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) -0.0003 0.5182 0.0133 -0.0012 -0.7228 0.0089 -0.4563 0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 0.0069 -0.0111 ( 59.32%) -0.7702* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0026 0.0187 0.0116 0.0000 113. (0.01838) BD*( 1) C 3 - C 4 ( 49.96%) 0.7068* C 3 s( 35.88%)p 1.79( 64.09%)d 0.00( 0.04%) 0.0001 -0.5989 0.0072 -0.0010 -0.7062 -0.0327 -0.3754 0.0141 0.0000 0.0000 -0.0137 0.0000 0.0000 -0.0078 0.0107 ( 50.04%) -0.7074* C 4 s( 35.50%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0001 -0.5958 0.0075 -0.0006 0.6874 0.0034 0.4134 0.0325 0.0000 0.0000 -0.0146 0.0000 0.0000 -0.0081 0.0107 114. (0.01273) BD*( 1) C 3 - H 8 ( 40.56%) 0.6369* C 3 s( 28.22%)p 2.54( 71.74%)d 0.00( 0.04%) -0.0004 0.5311 0.0116 -0.0020 0.0001 0.0000 -0.8469 0.0076 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0110 ( 59.44%) -0.7710* H 8 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 0.0000 0.0217 0.0000 115. (0.01822) BD*( 1) C 4 - C 5 ( 49.23%) 0.7017* C 4 s( 37.60%)p 1.66( 62.37%)d 0.00( 0.03%) 0.0001 -0.6131 0.0079 -0.0007 -0.0573 -0.0311 -0.7869 -0.0164 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0150 0.0098 ( 50.77%) -0.7125* C 5 s( 32.49%)p 2.08( 67.46%)d 0.00( 0.05%) 0.0000 -0.5697 0.0200 -0.0010 0.0025 -0.0269 0.8201 0.0353 0.0000 0.0000 0.0006 0.0000 0.0000 0.0173 0.0123 116. (0.36761) BD*( 2) C 4 - C 5 ( 51.87%) 0.7202* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9996 -0.0213 0.0000 -0.0031 0.0171 0.0000 0.0000 ( 48.13%) -0.6938* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0054 0.0000 -0.0016 -0.0185 0.0000 0.0000 117. (0.01840) BD*( 1) C 4 - H 9 ( 40.68%) 0.6378* C 4 s( 26.88%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0003 -0.5182 -0.0133 0.0012 -0.7228 0.0089 0.4562 -0.0100 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0069 0.0111 ( 59.32%) -0.7702* H 9 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0026 0.0187 -0.0116 0.0000 118. (0.01521) BD*( 1) C 5 - H 10 ( 40.59%) 0.6371* C 5 s( 25.39%)p 2.94( 74.57%)d 0.00( 0.05%) 0.0003 -0.5038 0.0051 0.0025 -0.7906 0.0003 -0.3471 -0.0088 0.0000 0.0000 -0.0111 0.0000 0.0000 -0.0149 0.0119 ( 59.41%) -0.7708* H 10 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0005 0.0192 0.0100 0.0000 119. (0.01031) BD*( 1) C 5 - B 12 ( 33.30%) 0.5771* C 5 s( 42.03%)p 1.38( 57.96%)d 0.00( 0.01%) 0.0000 0.6481 0.0158 0.0012 -0.6116 0.0293 0.4523 0.0090 0.0000 0.0000 -0.0059 0.0000 0.0000 0.0041 -0.0057 ( 66.70%) -0.8167* B 12 s( 33.40%)p 1.99( 66.52%)d 0.00( 0.08%) 0.0000 0.5779 -0.0059 0.0048 0.7057 0.0393 -0.4070 0.0096 0.0000 0.0000 -0.0230 0.0000 0.0000 0.0082 -0.0133 120. (0.00490) BD*( 1) H 11 - B 12 ( 44.91%) 0.6702* H 11 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0001 0.0000 0.0180 0.0000 ( 55.09%) -0.7422* B 12 s( 33.16%)p 2.01( 66.78%)d 0.00( 0.06%) 0.0005 -0.5758 -0.0069 0.0060 0.0001 0.0000 -0.8172 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0213 0.0105 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 ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 272.4 90.0 268.4 4.0 90.0 96.3 3.9 2. BD ( 2) C 1 - C 2 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - B 12 90.0 32.5 90.0 38.4 5.9 90.0 208.1 4.4 5. BD ( 1) C 2 - C 3 90.0 330.2 90.0 327.2 3.1 90.0 154.0 3.7 7. BD ( 1) C 3 - C 4 90.0 29.8 90.0 26.1 3.7 90.0 212.8 3.1 9. BD ( 1) C 4 - C 5 90.0 87.6 90.0 83.7 3.9 90.0 271.6 4.0 10. BD ( 2) C 4 - C 5 90.0 87.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - B 12 90.0 147.6 90.0 141.6 5.9 90.0 331.9 4.4 21. LP ( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 22. LP*( 1) B 12 -- -- 0.0 0.0 -- -- -- -- 108. BD*( 2) C 1 - C 2 90.0 272.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) C 4 - C 5 90.0 87.6 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) C 1 - C 2 / 43. RY*( 1) C 3 0.64 1.92 0.031 1. BD ( 1) C 1 - C 2 / 44. RY*( 2) C 3 1.30 1.38 0.038 1. BD ( 1) C 1 - C 2 / 98. RY*( 2) B 12 0.81 1.11 0.027 1. BD ( 1) C 1 - C 2 /109. BD*( 1) C 1 - H 6 0.88 1.12 0.028 1. BD ( 1) C 1 - C 2 /110. BD*( 1) C 1 - B 12 3.47 1.21 0.058 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 2 - C 3 3.32 1.25 0.057 1. BD ( 1) C 1 - C 2 /112. BD*( 1) C 2 - H 7 1.32 1.11 0.034 1. BD ( 1) C 1 - C 2 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 1. BD ( 1) C 1 - C 2 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 2. BD ( 2) C 1 - C 2 / 21. LP ( 1) C 3 37.21 0.13 0.083 2. BD ( 2) C 1 - C 2 / 22. LP*( 1) B 12 24.27 0.25 0.077 2. BD ( 2) C 1 - C 2 / 45. RY*( 3) C 3 1.40 0.91 0.034 2. BD ( 2) C 1 - C 2 /100. RY*( 4) B 12 0.87 0.85 0.026 2. BD ( 2) C 1 - C 2 /108. BD*( 2) C 1 - C 2 0.70 0.28 0.013 3. BD ( 1) C 1 - H 6 / 33. RY*( 1) C 2 1.07 1.71 0.038 3. BD ( 1) C 1 - H 6 / 97. RY*( 1) B 12 0.54 1.20 0.023 3. BD ( 1) C 1 - H 6 /107. BD*( 1) C 1 - C 2 0.51 1.09 0.021 3. BD ( 1) C 1 - H 6 /110. BD*( 1) C 1 - B 12 1.32 1.03 0.033 3. BD ( 1) C 1 - H 6 /111. BD*( 1) C 2 - C 3 4.47 1.07 0.062 3. BD ( 1) C 1 - H 6 /119. BD*( 1) C 5 - B 12 0.94 1.03 0.028 4. BD ( 1) C 1 - B 12 / 33. RY*( 1) C 2 1.19 1.74 0.041 4. BD ( 1) C 1 - B 12 / 34. RY*( 2) C 2 1.20 1.25 0.035 4. BD ( 1) C 1 - B 12 / 64. RY*( 2) C 5 0.83 1.39 0.031 4. BD ( 1) C 1 - B 12 / 73. RY*( 1) H 6 0.86 1.15 0.028 4. BD ( 1) C 1 - B 12 /107. BD*( 1) C 1 - C 2 4.66 1.12 0.065 4. BD ( 1) C 1 - B 12 /109. BD*( 1) C 1 - H 6 1.94 0.98 0.039 4. BD ( 1) C 1 - B 12 /112. BD*( 1) C 2 - H 7 4.26 0.96 0.057 4. BD ( 1) C 1 - B 12 /118. BD*( 1) C 5 - H 10 3.12 0.98 0.049 4. BD ( 1) C 1 - B 12 /119. BD*( 1) C 5 - B 12 0.57 1.06 0.022 5. BD ( 1) C 2 - C 3 / 23. RY*( 1) C 1 1.40 1.94 0.047 5. BD ( 1) C 2 - C 3 / 54. RY*( 2) C 4 1.77 1.40 0.045 5. BD ( 1) C 2 - C 3 /107. BD*( 1) C 1 - C 2 3.21 1.27 0.057 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 1 - H 6 1.97 1.13 0.042 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 2 - H 7 0.88 1.11 0.028 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 3 - C 4 2.89 1.25 0.054 5. BD ( 1) C 2 - C 3 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 5. BD ( 1) C 2 - C 3 /117. BD*( 1) C 4 - H 9 2.23 1.11 0.044 6. BD ( 1) C 2 - H 7 / 23. RY*( 1) C 1 0.90 1.78 0.036 6. BD ( 1) C 2 - H 7 / 43. RY*( 1) C 3 1.04 1.77 0.038 6. BD ( 1) C 2 - H 7 /107. BD*( 1) C 1 - C 2 0.61 1.12 0.023 6. BD ( 1) C 2 - H 7 /110. BD*( 1) C 1 - B 12 2.74 1.06 0.048 6. BD ( 1) C 2 - H 7 /113. BD*( 1) C 3 - C 4 3.68 1.09 0.057 7. BD ( 1) C 3 - C 4 / 34. RY*( 2) C 2 1.77 1.40 0.045 7. BD ( 1) C 3 - C 4 / 63. RY*( 1) C 5 1.40 1.94 0.047 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - C 3 2.89 1.25 0.054 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 2 - H 7 2.23 1.11 0.044 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 3 - H 8 1.18 1.12 0.032 7. BD ( 1) C 3 - C 4 /115. BD*( 1) C 4 - C 5 3.21 1.27 0.057 7. BD ( 1) C 3 - C 4 /117. BD*( 1) C 4 - H 9 0.88 1.11 0.028 7. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 10 1.97 1.13 0.042 8. BD ( 1) C 3 - H 8 / 33. RY*( 1) C 2 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 / 53. RY*( 1) C 4 1.08 1.74 0.039 8. BD ( 1) C 3 - H 8 /107. BD*( 1) C 1 - C 2 3.37 1.12 0.055 8. BD ( 1) C 3 - H 8 /111. BD*( 1) C 2 - C 3 0.64 1.10 0.024 8. BD ( 1) C 3 - H 8 /113. BD*( 1) C 3 - C 4 0.64 1.10 0.024 8. BD ( 1) C 3 - H 8 /115. BD*( 1) C 4 - C 5 3.37 1.12 0.055 9. BD ( 1) C 4 - C 5 / 43. RY*( 1) C 3 0.64 1.92 0.031 9. BD ( 1) C 4 - C 5 / 44. RY*( 2) C 3 1.30 1.38 0.038 9. BD ( 1) C 4 - C 5 / 98. RY*( 2) B 12 0.81 1.11 0.027 9. BD ( 1) C 4 - C 5 /113. BD*( 1) C 3 - C 4 3.32 1.25 0.057 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 3 - H 8 2.33 1.11 0.045 9. BD ( 1) C 4 - C 5 /117. BD*( 1) C 4 - H 9 1.32 1.11 0.034 9. BD ( 1) C 4 - C 5 /118. BD*( 1) C 5 - H 10 0.88 1.12 0.028 9. BD ( 1) C 4 - C 5 /119. BD*( 1) C 5 - B 12 3.47 1.21 0.058 9. BD ( 1) C 4 - C 5 /120. BD*( 1) H 11 - B 12 1.12 1.16 0.032 10. BD ( 2) C 4 - C 5 / 21. LP ( 1) C 3 37.20 0.13 0.083 10. BD ( 2) C 4 - C 5 / 22. LP*( 1) B 12 24.27 0.25 0.077 10. BD ( 2) C 4 - C 5 / 45. RY*( 3) C 3 1.40 0.91 0.034 10. BD ( 2) C 4 - C 5 /100. RY*( 4) B 12 0.87 0.85 0.026 10. BD ( 2) C 4 - C 5 /116. BD*( 2) C 4 - C 5 0.70 0.28 0.013 11. BD ( 1) C 4 - H 9 / 43. RY*( 1) C 3 1.04 1.77 0.038 11. BD ( 1) C 4 - H 9 / 63. RY*( 1) C 5 0.90 1.78 0.036 11. BD ( 1) C 4 - H 9 /111. BD*( 1) C 2 - C 3 3.68 1.09 0.057 11. BD ( 1) C 4 - H 9 /115. BD*( 1) C 4 - C 5 0.61 1.12 0.023 11. BD ( 1) C 4 - H 9 /119. BD*( 1) C 5 - B 12 2.74 1.06 0.048 12. BD ( 1) C 5 - H 10 / 53. RY*( 1) C 4 1.07 1.71 0.038 12. BD ( 1) C 5 - H 10 / 97. RY*( 1) B 12 0.54 1.20 0.023 12. BD ( 1) C 5 - H 10 /110. BD*( 1) C 1 - B 12 0.94 1.03 0.028 12. BD ( 1) C 5 - H 10 /113. BD*( 1) C 3 - C 4 4.47 1.07 0.062 12. BD ( 1) C 5 - H 10 /115. BD*( 1) C 4 - C 5 0.51 1.09 0.021 12. BD ( 1) C 5 - H 10 /119. BD*( 1) C 5 - B 12 1.32 1.03 0.033 13. BD ( 1) C 5 - B 12 / 24. RY*( 2) C 1 0.83 1.39 0.031 13. BD ( 1) C 5 - B 12 / 53. RY*( 1) C 4 1.19 1.74 0.041 13. BD ( 1) C 5 - B 12 / 54. RY*( 2) C 4 1.20 1.25 0.035 13. BD ( 1) C 5 - B 12 / 89. RY*( 1) H 10 0.86 1.15 0.028 13. BD ( 1) C 5 - B 12 /109. BD*( 1) C 1 - H 6 3.12 0.98 0.050 13. BD ( 1) C 5 - B 12 /110. BD*( 1) C 1 - B 12 0.57 1.06 0.022 13. BD ( 1) C 5 - B 12 /115. BD*( 1) C 4 - C 5 4.66 1.12 0.065 13. BD ( 1) C 5 - B 12 /117. BD*( 1) C 4 - H 9 4.26 0.96 0.057 13. BD ( 1) C 5 - B 12 /118. BD*( 1) C 5 - H 10 1.94 0.98 0.039 14. BD ( 1) H 11 - B 12 / 23. RY*( 1) C 1 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 / 63. RY*( 1) C 5 0.82 1.64 0.033 14. BD ( 1) H 11 - B 12 /107. BD*( 1) C 1 - C 2 2.87 0.97 0.047 14. BD ( 1) H 11 - B 12 /115. BD*( 1) C 4 - C 5 2.87 0.97 0.047 15. CR ( 1) C 1 / 34. RY*( 2) C 2 2.01 10.72 0.131 15. CR ( 1) C 1 / 97. RY*( 1) B 12 0.50 10.70 0.066 15. CR ( 1) C 1 / 98. RY*( 2) B 12 1.65 10.44 0.117 15. CR ( 1) C 1 /110. BD*( 1) C 1 - B 12 0.98 10.54 0.091 15. CR ( 1) C 1 /111. BD*( 1) C 2 - C 3 0.90 10.57 0.087 15. CR ( 1) C 1 /112. BD*( 1) C 2 - H 7 0.87 10.43 0.085 16. CR ( 1) C 2 / 24. RY*( 2) C 1 2.08 10.91 0.134 16. CR ( 1) C 2 / 44. RY*( 2) C 3 1.54 10.75 0.115 16. CR ( 1) C 2 /109. BD*( 1) C 1 - H 6 0.55 10.49 0.068 16. CR ( 1) C 2 /110. BD*( 1) C 1 - B 12 1.09 10.58 0.096 16. CR ( 1) C 2 /113. BD*( 1) C 3 - C 4 0.75 10.62 0.080 16. CR ( 1) C 2 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.079 17. CR ( 1) C 3 / 33. RY*( 1) C 2 0.50 11.25 0.067 17. CR ( 1) C 3 / 34. RY*( 2) C 2 1.38 10.76 0.109 17. CR ( 1) C 3 / 37. RY*( 5) C 2 0.62 11.24 0.075 17. CR ( 1) C 3 / 53. RY*( 1) C 4 0.50 11.25 0.067 17. CR ( 1) C 3 / 54. RY*( 2) C 4 1.38 10.76 0.109 17. CR ( 1) C 3 / 57. RY*( 5) C 4 0.62 11.24 0.075 17. CR ( 1) C 3 /107. BD*( 1) C 1 - C 2 0.84 10.63 0.085 17. CR ( 1) C 3 /112. BD*( 1) C 2 - H 7 0.66 10.47 0.074 17. CR ( 1) C 3 /115. BD*( 1) C 4 - C 5 0.84 10.63 0.085 17. CR ( 1) C 3 /117. BD*( 1) C 4 - H 9 0.66 10.47 0.074 18. CR ( 1) C 4 / 44. RY*( 2) C 3 1.54 10.75 0.115 18. CR ( 1) C 4 / 64. RY*( 2) C 5 2.08 10.91 0.134 18. CR ( 1) C 4 /111. BD*( 1) C 2 - C 3 0.75 10.62 0.080 18. CR ( 1) C 4 /114. BD*( 1) C 3 - H 8 0.75 10.48 0.079 18. CR ( 1) C 4 /118. BD*( 1) C 5 - H 10 0.55 10.49 0.068 18. CR ( 1) C 4 /119. BD*( 1) C 5 - B 12 1.09 10.58 0.096 19. CR ( 1) C 5 / 54. RY*( 2) C 4 2.01 10.72 0.131 19. CR ( 1) C 5 / 97. RY*( 1) B 12 0.50 10.70 0.066 19. CR ( 1) C 5 / 98. RY*( 2) B 12 1.65 10.44 0.117 19. CR ( 1) C 5 /113. BD*( 1) C 3 - C 4 0.90 10.57 0.087 19. CR ( 1) C 5 /117. BD*( 1) C 4 - H 9 0.87 10.43 0.085 19. CR ( 1) C 5 /119. BD*( 1) C 5 - B 12 0.97 10.54 0.091 20. CR ( 1) B 12 / 23. RY*( 1) C 1 0.56 7.84 0.059 20. CR ( 1) B 12 / 63. RY*( 1) C 5 0.56 7.84 0.059 20. CR ( 1) B 12 /107. BD*( 1) C 1 - C 2 0.95 7.17 0.074 20. CR ( 1) B 12 /109. BD*( 1) C 1 - H 6 1.27 7.03 0.085 20. CR ( 1) B 12 /115. BD*( 1) C 4 - C 5 0.95 7.17 0.074 20. CR ( 1) B 12 /118. BD*( 1) C 5 - H 10 1.27 7.03 0.085 21. LP ( 1) C 3 / 35. RY*( 3) C 2 1.02 2.03 0.053 21. LP ( 1) C 3 / 36. RY*( 4) C 2 1.33 0.86 0.040 21. LP ( 1) C 3 / 45. RY*( 3) C 3 2.85 0.78 0.056 21. LP ( 1) C 3 / 55. RY*( 3) C 4 1.02 2.03 0.053 21. LP ( 1) C 3 / 56. RY*( 4) C 4 1.33 0.86 0.040 21. LP ( 1) C 3 /108. BD*( 2) C 1 - C 2 71.51 0.15 0.106 21. LP ( 1) C 3 /116. BD*( 2) C 4 - C 5 71.49 0.15 0.106 22. LP*( 1) B 12 / 27. RY*( 5) C 1 0.76 1.71 0.060 22. LP*( 1) B 12 / 67. RY*( 5) C 5 0.76 1.71 0.060 22. LP*( 1) B 12 /100. RY*( 4) B 12 3.37 0.60 0.075 22. LP*( 1) B 12 /108. BD*( 2) C 1 - C 2 174.95 0.02 0.086 22. LP*( 1) B 12 /116. BD*( 2) C 4 - C 5 174.85 0.02 0.086 108. BD*( 2) C 1 - C 2 / 25. RY*( 3) C 1 2.01 0.99 0.093 108. BD*( 2) C 1 - C 2 / 36. RY*( 4) C 2 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 56. RY*( 4) C 4 2.42 0.71 0.086 116. BD*( 2) C 4 - C 5 / 65. RY*( 3) C 5 2.01 0.99 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6B) 1. BD ( 1) C 1 - C 2 1.98270 -0.46495 110(g),111(g),114(v),112(g) 44(v),120(v),109(g),98(v) 43(v) 2. BD ( 2) C 1 - C 2 1.76862 -0.02907 21(v),22(v),45(v),100(v) 108(g) 3. BD ( 1) C 1 - H 6 1.98420 -0.28848 111(v),110(g),33(v),119(v) 97(v),107(g) 4. BD ( 1) C 1 - B 12 1.96997 -0.31779 107(g),112(v),118(v),109(g) 34(v),33(v),73(v),64(v) 119(g) 5. BD ( 1) C 2 - C 3 1.97971 -0.46976 107(g),113(g),117(v),109(v) 54(v),23(v),114(g),112(g) 6. BD ( 1) C 2 - H 7 1.98570 -0.31412 113(v),110(v),43(v),23(v) 107(g) 7. BD ( 1) C 3 - C 4 1.97970 -0.46973 115(g),111(g),112(v),118(v) 34(v),63(v),114(g),117(g) 8. BD ( 1) C 3 - H 8 1.98507 -0.31744 107(v),115(v),33(v),53(v) 111(g),113(g) 9. BD ( 1) C 4 - C 5 1.98270 -0.46498 119(g),113(g),114(v),117(g) 44(v),120(v),118(g),98(v) 43(v) 10. BD ( 2) C 4 - C 5 1.76867 -0.02908 21(v),22(v),45(v),100(v) 116(g) 11. BD ( 1) C 4 - H 9 1.98570 -0.31413 111(v),119(v),43(v),63(v) 115(g) 12. BD ( 1) C 5 - H 10 1.98420 -0.28849 113(v),119(g),53(v),110(v) 97(v),115(g) 13. BD ( 1) C 5 - B 12 1.96996 -0.31776 115(g),117(v),109(v),118(g) 54(v),53(v),89(v),24(v) 110(g) 14. BD ( 1) H 11 - B 12 1.98604 -0.17253 107(v),115(v),23(v),63(v) 15. CR ( 1) C 1 1.99902 -9.79407 34(v),98(v),110(g),111(v) 112(v),97(v) 16. CR ( 1) C 2 1.99910 -9.83478 24(v),44(v),110(v),114(v) 113(v),109(v) 17. CR ( 1) C 3 1.99907 -9.82827 34(v),54(v),107(v),115(v) 112(v),117(v),37(v),57(v) 33(v),53(v) 18. CR ( 1) C 4 1.99910 -9.83478 64(v),44(v),119(v),114(v) 111(v),118(v) 19. CR ( 1) C 5 1.99902 -9.79408 54(v),98(v),119(g),113(v) 117(v),97(v) 20. CR ( 1) B 12 1.99907 -6.36942 109(v),118(v),107(v),115(v) 23(v),63(v) 21. LP ( 1) C 3 1.14688 0.09689 108(v),116(v),45(g),36(v) 56(v),35(v),55(v) 22. LP*( 1) B 12 0.57262 0.22267 108(v),116(v),100(g),27(v) 67(v) 23. RY*( 1) C 1 0.00345 1.46926 24. RY*( 2) C 1 0.00206 1.07490 25. RY*( 3) C 1 0.00089 1.23522 26. RY*( 4) C 1 0.00017 1.62269 27. RY*( 5) C 1 0.00006 1.93666 28. RY*( 6) C 1 0.00006 2.61649 29. RY*( 7) C 1 0.00001 4.46444 30. RY*( 8) C 1 0.00001 2.47189 31. RY*( 9) C 1 0.00001 2.49207 32. RY*( 10) C 1 0.00000 1.98521 33. RY*( 1) C 2 0.00520 1.41807 34. RY*( 2) C 2 0.00313 0.93067 35. RY*( 3) C 2 0.00097 2.12663 36. RY*( 4) C 2 0.00045 0.96093 37. RY*( 5) C 2 0.00030 1.40694 38. RY*( 6) C 2 0.00013 2.44285 39. RY*( 7) C 2 0.00005 3.88154 40. RY*( 8) C 2 0.00001 2.59367 41. RY*( 9) C 2 0.00000 1.99317 42. RY*( 10) C 2 0.00001 3.06289 43. RY*( 1) C 3 0.00435 1.45200 44. RY*( 2) C 3 0.00250 0.91423 45. RY*( 3) C 3 0.00126 0.88093 46. RY*( 4) C 3 0.00052 2.15625 47. RY*( 5) C 3 0.00036 1.23261 48. RY*( 6) C 3 0.00012 2.60788 49. RY*( 7) C 3 0.00005 3.75914 50. RY*( 8) C 3 0.00001 2.64337 51. RY*( 9) C 3 0.00000 2.05216 52. RY*( 10) C 3 0.00001 3.18479 53. RY*( 1) C 4 0.00520 1.41811 54. RY*( 2) C 4 0.00313 0.93065 55. RY*( 3) C 4 0.00097 2.12663 56. RY*( 4) C 4 0.00045 0.96092 57. RY*( 5) C 4 0.00030 1.40692 58. RY*( 6) C 4 0.00013 2.44292 59. RY*( 7) C 4 0.00005 3.88147 60. RY*( 8) C 4 0.00001 2.59362 61. RY*( 9) C 4 0.00000 1.99317 62. RY*( 10) C 4 0.00001 3.06292 63. RY*( 1) C 5 0.00345 1.46925 64. RY*( 2) C 5 0.00206 1.07485 65. RY*( 3) C 5 0.00089 1.23520 66. RY*( 4) C 5 0.00017 1.62275 67. RY*( 5) C 5 0.00006 1.93664 68. RY*( 6) C 5 0.00006 2.61641 69. RY*( 7) C 5 0.00001 4.46441 70. RY*( 8) C 5 0.00001 2.47184 71. RY*( 9) C 5 0.00001 2.49210 72. RY*( 10) C 5 0.00000 1.98522 73. RY*( 1) H 6 0.00144 0.83130 74. RY*( 2) H 6 0.00019 2.42935 75. RY*( 3) H 6 0.00016 2.65095 76. RY*( 4) H 6 0.00001 3.18030 77. RY*( 1) H 7 0.00197 0.76289 78. RY*( 2) H 7 0.00017 2.41162 79. RY*( 3) H 7 0.00007 2.71210 80. RY*( 4) H 7 0.00001 3.18115 81. RY*( 1) H 8 0.00131 0.75717 82. RY*( 2) H 8 0.00021 2.41603 83. RY*( 3) H 8 0.00008 2.71346 84. RY*( 4) H 8 0.00001 3.18624 85. RY*( 1) H 9 0.00197 0.76288 86. RY*( 2) H 9 0.00017 2.41162 87. RY*( 3) H 9 0.00007 2.71209 88. RY*( 4) H 9 0.00001 3.18115 89. RY*( 1) H 10 0.00144 0.83131 90. RY*( 2) H 10 0.00019 2.42935 91. RY*( 3) H 10 0.00016 2.65094 92. RY*( 4) H 10 0.00001 3.18029 93. RY*( 1) H 11 0.00012 0.94479 94. RY*( 2) H 11 0.00004 2.43481 95. RY*( 3) H 11 0.00001 3.11702 96. RY*( 4) H 11 0.00001 2.60788 97. RY*( 1) B 12 0.00331 0.90904 98. RY*( 2) B 12 0.00207 0.64583 99. RY*( 3) B 12 0.00025 0.87125 100. RY*( 4) B 12 0.00022 0.81817 101. RY*( 5) B 12 0.00022 1.75823 102. RY*( 6) B 12 0.00013 3.59387 103. RY*( 7) B 12 0.00008 2.22577 104. RY*( 8) B 12 0.00002 2.14113 105. RY*( 9) B 12 0.00000 1.59163 106. RY*( 10) B 12 0.00001 2.04822 107. BD*( 1) C 1 - C 2 0.01822 0.80121 108. BD*( 2) C 1 - C 2 0.36769 0.24759 116(r),22(v),21(v),36(g) 25(g) 109. BD*( 1) C 1 - H 6 0.01521 0.65931 110. BD*( 1) C 1 - B 12 0.01031 0.74567 111. BD*( 1) C 2 - C 3 0.01838 0.78063 112. BD*( 1) C 2 - H 7 0.01839 0.64057 113. BD*( 1) C 3 - C 4 0.01838 0.78057 114. BD*( 1) C 3 - H 8 0.01273 0.64555 115. BD*( 1) C 4 - C 5 0.01822 0.80125 116. BD*( 2) C 4 - C 5 0.36761 0.24760 108(r),22(v),21(v),56(g) 65(g) 117. BD*( 1) C 4 - H 9 0.01840 0.64057 118. BD*( 1) C 5 - H 10 0.01521 0.65931 119. BD*( 1) C 5 - B 12 0.01031 0.74561 120. BD*( 1) H 11 - B 12 0.00490 0.69176 ------------------------------- Total Lewis 40.45421 ( 96.3195%) Valence non-Lewis 1.48658 ( 3.5395%) Rydberg non-Lewis 0.05921 ( 0.1410%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-CHWS-262|SP|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AJG110|25-Feb-2013|0 ||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||Boratabenzene_M Os||-1,1|C,0,-1.27755125,0.72054914,-0.00000346|C,0,-1.21970508,-0.677 15582,-0.00007687|C,0,0.00012232,-1.37489328,0.00006132|C,0,1.21985589 ,-0.67691753,-0.00003485|C,0,1.27741945,0.72076625,-0.00002902|H,0,-2. 28294217,1.15936524,0.00004751|H,0,-2.14168042,-1.27118272,-0.00001127 |H,0,0.0002474,-2.46654361,0.00017623|H,0,2.1419204,-1.27080661,0.0000 0363|H,0,2.28269108,1.1598571,-0.00001535|H,0,-0.00022706,2.75127156,0 .0001032|B,0,-0.00017144,1.5327893,0.00003865||Version=EM64W-G09RevC.0 1|State=1-A|HF=-219.0205298|RMSD=8.162e-009|Dipole=0.0001287,-1.119893 8,0.0000293|Quadrupole=1.0483074,-3.4940367,2.4457293,0.0005446,-0.000 0313,-0.0002227|PG=C01 [X(C5H6B1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:41:00 2013.