Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7180. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq _opt.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------------- Borazine freq/opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.4946 0. H -2.16039 1.2473 0. H -2.16039 -1.2473 0. H 0. -2.4946 0. H 2.16039 -1.2473 0. H 2.16039 1.2473 0. N 0. 1.39499 0. N -1.2081 -0.6975 0. N 1.2081 -0.6975 0. B 1.2081 0.6975 0. B -1.2081 0.6975 0. B 0. -1.39499 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0996 estimate D2E/DX2 ! ! R3 R(3,8) 1.0996 estimate D2E/DX2 ! ! R4 R(4,12) 1.0996 estimate D2E/DX2 ! ! R5 R(5,9) 1.0996 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,11) 1.395 estimate D2E/DX2 ! ! R9 R(8,11) 1.395 estimate D2E/DX2 ! ! R10 R(8,12) 1.395 estimate D2E/DX2 ! ! R11 R(9,10) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(1,7,10) 120.0 estimate D2E/DX2 ! ! A2 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0 estimate D2E/DX2 ! ! A4 A(3,8,11) 120.0 estimate D2E/DX2 ! ! A5 A(3,8,12) 120.0 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0 estimate D2E/DX2 ! ! A7 A(5,9,10) 120.0 estimate D2E/DX2 ! ! A8 A(5,9,12) 120.0 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.0 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.0 estimate D2E/DX2 ! ! A12 A(7,10,9) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,7) 120.0 estimate D2E/DX2 ! ! A14 A(2,11,8) 120.0 estimate D2E/DX2 ! ! A15 A(7,11,8) 120.0 estimate D2E/DX2 ! ! A16 A(4,12,8) 120.0 estimate D2E/DX2 ! ! A17 A(4,12,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0 estimate D2E/DX2 ! ! D1 D(1,7,10,6) 0.0 estimate D2E/DX2 ! ! D2 D(1,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(1,7,11,2) 0.0 estimate D2E/DX2 ! ! D6 D(1,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,2) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,8,11,2) 0.0 estimate D2E/DX2 ! ! D10 D(3,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,2) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,8,12,4) 0.0 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,4) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(5,9,10,6) 0.0 estimate D2E/DX2 ! ! D18 D(5,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,10,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(5,9,12,4) 0.0 estimate D2E/DX2 ! ! D22 D(5,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,4) 180.0 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.494601 0.000000 2 1 0 -2.160388 1.247300 0.000000 3 1 0 -2.160388 -1.247300 0.000000 4 1 0 0.000000 -2.494601 0.000000 5 1 0 2.160388 -1.247300 0.000000 6 1 0 2.160388 1.247300 0.000000 7 7 0 0.000000 1.394991 0.000000 8 7 0 -1.208097 -0.697495 0.000000 9 7 0 1.208097 -0.697495 0.000000 10 5 0 1.208097 0.697495 0.000000 11 5 0 -1.208097 0.697495 0.000000 12 5 0 0.000000 -1.394991 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494601 0.000000 3 H 4.320776 2.494601 0.000000 4 H 4.989202 4.320776 2.494601 0.000000 5 H 4.320776 4.989202 4.320776 2.494601 0.000000 6 H 2.494601 4.320776 4.989202 4.320776 2.494601 7 N 1.099610 2.165430 3.413060 3.889592 3.413060 8 N 3.413060 2.165430 1.099610 2.165430 3.413060 9 N 3.413060 3.889592 3.413060 2.165430 1.099610 10 B 2.165430 3.413060 3.889592 3.413060 2.165430 11 B 2.165430 1.099610 2.165430 3.413060 3.889592 12 B 3.889592 3.413060 2.165430 1.099610 2.165430 6 7 8 9 10 6 H 0.000000 7 N 2.165430 0.000000 8 N 3.889592 2.416195 0.000000 9 N 2.165430 2.416195 2.416195 0.000000 10 B 1.099610 1.394991 2.789981 1.394991 0.000000 11 B 3.413060 1.394991 1.394991 2.789981 2.416195 12 B 3.413060 2.789981 1.394991 1.394991 2.416195 11 12 11 B 0.000000 12 B 2.416195 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HN.BH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.160388 1.247300 0.000000 2 1 0 -2.160388 -1.247300 0.000000 3 1 0 0.000000 -2.494601 0.000000 4 1 0 2.160388 -1.247300 0.000000 5 1 0 2.160388 1.247300 0.000000 6 1 0 0.000000 2.494601 0.000000 7 7 0 -1.208097 0.697495 0.000000 8 7 0 0.000000 -1.394991 0.000000 9 7 0 1.208097 0.697495 0.000000 10 5 0 0.000000 1.394991 0.000000 11 5 0 -1.208097 -0.697495 0.000000 12 5 0 1.208097 -0.697495 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5036421 5.5036421 2.7518210 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5043164114 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 4.80D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 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. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.643812500 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31516 -14.31516 -14.31516 -6.72238 -6.72237 Alpha occ. eigenvalues -- -6.72237 -0.89038 -0.82753 -0.82753 -0.53977 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43622 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38972 -0.36796 -0.31462 -0.31462 -0.27701 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- 0.03662 0.03662 0.05603 0.09774 0.09774 Alpha virt. eigenvalues -- 0.13944 0.18928 0.21997 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31253 0.36647 0.36647 Alpha virt. eigenvalues -- 0.42460 0.42460 0.43000 0.47721 0.48274 Alpha virt. eigenvalues -- 0.48274 0.58172 0.58172 0.68627 0.71749 Alpha virt. eigenvalues -- 0.78016 0.78016 0.79157 0.79157 0.80883 Alpha virt. eigenvalues -- 0.80883 0.82752 0.89474 0.92631 0.92925 Alpha virt. eigenvalues -- 0.92925 1.02327 1.09157 1.09157 1.10402 Alpha virt. eigenvalues -- 1.10581 1.22404 1.23335 1.23335 1.29135 Alpha virt. eigenvalues -- 1.29135 1.30206 1.31431 1.31431 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51668 1.69801 1.78312 1.78312 Alpha virt. eigenvalues -- 1.88311 1.88311 1.88339 1.88339 1.94706 Alpha virt. eigenvalues -- 1.94941 1.94941 2.01145 2.18263 2.18263 Alpha virt. eigenvalues -- 2.28926 2.28926 2.29466 2.34595 2.38511 Alpha virt. eigenvalues -- 2.38511 2.38860 2.40602 2.40602 2.49021 Alpha virt. eigenvalues -- 2.54060 2.54060 2.54247 2.55876 2.55876 Alpha virt. eigenvalues -- 2.72633 2.77351 2.77351 2.91703 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16914 3.16914 3.17984 3.21043 Alpha virt. eigenvalues -- 3.50237 3.50237 3.61415 3.61415 3.64339 Alpha virt. eigenvalues -- 4.11394 4.19292 4.19292 4.26984 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31516 -14.31516 -14.31516 -6.72238 -6.72237 1 1 H 1S -0.00012 0.00021 0.00018 -0.00034 0.00000 2 2S 0.00012 -0.00020 -0.00028 0.00009 0.00015 3 3PX -0.00002 0.00004 0.00005 0.00017 0.00032 4 3PY 0.00002 -0.00002 -0.00003 -0.00010 0.00035 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S -0.00001 -0.00002 -0.00003 -0.00045 0.00010 7 2S 0.00001 0.00002 0.00009 0.00463 0.00076 8 3PX -0.00003 -0.00002 -0.00005 0.00027 -0.00032 9 3PY 0.00001 -0.00003 -0.00003 0.00015 -0.00009 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00024 0.00000 0.00018 -0.00034 0.00000 12 2S -0.00023 0.00000 -0.00028 0.00009 -0.00031 13 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 14 3PY 0.00005 0.00000 0.00006 0.00020 -0.00021 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00002 -0.00003 -0.00045 0.00010 17 2S 0.00001 -0.00002 0.00009 0.00463 0.00076 18 3PX 0.00003 -0.00002 0.00005 -0.00027 0.00032 19 3PY 0.00001 0.00003 -0.00003 0.00015 -0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00012 -0.00021 0.00018 -0.00034 0.00000 22 2S 0.00012 0.00020 -0.00028 0.00009 0.00015 23 3PX 0.00002 0.00004 -0.00005 -0.00017 -0.00032 24 3PY 0.00002 0.00002 -0.00003 -0.00010 0.00035 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00003 0.00000 -0.00003 -0.00045 -0.00019 27 2S -0.00002 0.00000 0.00009 0.00463 -0.00152 28 3PX 0.00000 0.00003 0.00000 0.00000 0.00000 29 3PY -0.00004 0.00000 0.00005 -0.00031 -0.00065 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.40522 0.70186 0.57308 -0.00012 -0.00018 32 2S -0.01419 0.02458 0.02018 0.00116 -0.00008 33 2PX 0.00012 -0.00020 -0.00015 0.00039 0.00022 34 2PY -0.00006 0.00012 0.00009 -0.00022 0.00030 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00183 0.00318 0.00238 -0.00992 0.00070 37 3PX -0.00006 0.00012 -0.00011 -0.00503 -0.00181 38 3PY 0.00006 -0.00006 0.00006 0.00290 -0.00233 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00351 -0.00601 -0.00501 0.00023 0.00010 41 4YY 0.00347 -0.00607 -0.00499 0.00042 -0.00045 42 4ZZ 0.00346 -0.00599 -0.00485 0.00072 0.00000 43 4XY 0.00004 -0.00002 0.00002 0.00019 0.00028 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 0.81044 0.00000 0.57308 -0.00012 0.00036 47 2S 0.02838 0.00000 0.02018 0.00116 0.00016 48 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 49 2PY -0.00026 0.00000 -0.00018 0.00045 -0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00367 0.00000 0.00238 -0.00992 -0.00140 52 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 53 3PY 0.00015 0.00000 -0.00012 -0.00581 0.00080 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00701 0.00000 -0.00498 0.00052 0.00021 56 4YY -0.00694 0.00000 -0.00501 0.00013 0.00049 57 4ZZ -0.00692 0.00000 -0.00485 0.00072 0.00000 58 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 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 -0.40522 -0.70186 0.57308 -0.00012 -0.00018 62 2S -0.01419 -0.02458 0.02018 0.00116 -0.00008 63 2PX -0.00012 -0.00020 0.00015 -0.00039 -0.00022 64 2PY -0.00006 -0.00012 0.00009 -0.00022 0.00030 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00183 -0.00318 0.00238 -0.00992 0.00070 67 3PX 0.00006 0.00012 0.00011 0.00503 0.00181 68 3PY 0.00006 0.00006 0.00006 0.00290 -0.00233 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00351 0.00601 -0.00501 0.00023 0.00010 71 4YY 0.00347 0.00607 -0.00499 0.00042 -0.00045 72 4ZZ 0.00346 0.00599 -0.00485 0.00072 0.00000 73 4XY -0.00004 -0.00002 -0.00002 -0.00019 -0.00028 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 -0.00001 0.00000 0.00003 0.57318 0.81039 77 2S -0.00015 0.00000 0.00030 0.03438 0.04773 78 2PX 0.00000 -0.00051 0.00000 0.00000 0.00000 79 2PY 0.00016 0.00000 -0.00028 -0.00208 -0.00175 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00051 0.00000 -0.00058 -0.00445 -0.00982 82 3PX 0.00000 0.00041 0.00000 0.00000 0.00000 83 3PY -0.00013 0.00000 0.00003 -0.00614 0.00453 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00016 0.00000 0.00022 -0.00515 -0.00728 86 4YY -0.00008 0.00000 0.00010 -0.00493 -0.00837 87 4ZZ 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0.00000 0.00000 0.00008 0.00006 111 3S 0.00046 0.00004 0.00002 0.00000 0.00000 112 3PX -0.00033 -0.00013 0.00003 0.00000 0.00000 113 3PY 0.00035 0.00003 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00018 0.00011 115 4XX -0.00002 0.00000 -0.00001 0.00000 0.00000 116 4YY 0.00004 0.00000 0.00007 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00001 0.00000 0.00004 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 91 92 93 94 95 91 11 B 1S 2.05059 92 2S -0.00201 0.20614 93 2PX 0.00000 0.00000 0.33859 94 2PY 0.00000 0.00000 0.00000 0.32346 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.11403 96 3S -0.01619 0.08068 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.02734 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.03419 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.03753 100 4XX -0.00194 0.00142 0.00000 0.00000 0.00000 101 4YY -0.00193 0.00298 0.00000 0.00000 0.00000 102 4ZZ -0.00129 -0.00932 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00003 0.00000 0.00000 107 2S 0.00000 -0.00048 -0.00172 0.00000 0.00000 108 2PX 0.00003 -0.00172 -0.00435 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 -0.00008 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00031 111 3S 0.00002 0.00015 -0.00430 0.00000 0.00000 112 3PX 0.00021 0.00237 0.00088 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.00265 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00076 115 4XX 0.00000 0.00026 0.00134 0.00000 0.00000 116 4YY 0.00000 -0.00003 -0.00013 0.00000 0.00000 117 4ZZ 0.00000 0.00001 0.00001 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 -0.00007 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00013 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.05779 97 3PX 0.00000 0.02591 98 3PY 0.00000 0.00000 0.02292 99 3PZ 0.00000 0.00000 0.00000 0.03186 100 4XX 0.00145 0.00000 0.00000 0.00000 0.00363 101 4YY 0.00021 0.00000 0.00000 0.00000 -0.00089 102 4ZZ -0.00281 0.00000 0.00000 0.00000 0.00002 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00021 0.00000 0.00000 0.00000 107 2S 0.00015 0.00237 0.00000 0.00000 0.00026 108 2PX -0.00430 0.00088 0.00000 0.00000 0.00134 109 2PY 0.00000 0.00000 -0.00265 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00076 0.00000 111 3S 0.00296 0.00035 0.00000 0.00000 0.00031 112 3PX 0.00035 -0.00264 0.00000 0.00000 0.00059 113 3PY 0.00000 0.00000 -0.00382 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00094 0.00000 115 4XX 0.00031 0.00059 0.00000 0.00000 0.00018 116 4YY -0.00017 -0.00035 0.00000 0.00000 -0.00001 117 4ZZ 0.00004 -0.00010 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00034 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00357 102 4ZZ -0.00013 0.00104 103 4XY 0.00000 0.00000 0.00362 104 4XZ 0.00000 0.00000 0.00000 0.00101 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00001 0.00000 0.00000 0.00000 108 2PX -0.00013 0.00001 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 -0.00007 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00013 0.00000 111 3S -0.00017 0.00004 0.00000 0.00000 0.00000 112 3PX -0.00035 -0.00010 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00034 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00029 0.00000 115 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 B 1S 2.05059 107 2S -0.00201 0.20614 108 2PX 0.00000 0.00000 0.33859 109 2PY 0.00000 0.00000 0.00000 0.32346 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.11403 111 3S -0.01619 0.08068 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.02734 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.03419 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03753 115 4XX -0.00194 0.00142 0.00000 0.00000 0.00000 116 4YY -0.00193 0.00298 0.00000 0.00000 0.00000 117 4ZZ -0.00129 -0.00932 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.05779 112 3PX 0.00000 0.02591 113 3PY 0.00000 0.00000 0.02292 114 3PZ 0.00000 0.00000 0.00000 0.03186 115 4XX 0.00145 0.00000 0.00000 0.00000 0.00363 116 4YY 0.00021 0.00000 0.00000 0.00000 -0.00089 117 4ZZ -0.00281 0.00000 0.00000 0.00000 0.00002 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00357 117 4ZZ -0.00013 0.00104 118 4XY 0.00000 0.00000 0.00362 119 4XZ 0.00000 0.00000 0.00000 0.00101 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00158 Gross orbital populations: 1 1 1 H 1S 0.48047 2 2S 0.24601 3 3PX 0.01097 4 3PY 0.00655 5 3PZ 0.00509 6 2 H 1S 0.56307 7 2S 0.51468 8 3PX 0.00481 9 3PY 0.00197 10 3PZ 0.00076 11 3 H 1S 0.48047 12 2S 0.24601 13 3PX 0.00434 14 3PY 0.01318 15 3PZ 0.00509 16 4 H 1S 0.56307 17 2S 0.51468 18 3PX 0.00481 19 3PY 0.00197 20 3PZ 0.00076 21 5 H 1S 0.48047 22 2S 0.24601 23 3PX 0.01097 24 3PY 0.00655 25 3PZ 0.00509 26 6 H 1S 0.56307 27 2S 0.51468 28 3PX 0.00056 29 3PY 0.00622 30 3PZ 0.00076 31 7 N 1S 1.99164 32 2S 0.77378 33 2PX 0.80825 34 2PY 0.87865 35 2PZ 0.86506 36 3S 0.78376 37 3PX 0.34818 38 3PY 0.32934 39 3PZ 0.67481 40 4XX -0.00325 41 4YY -0.00446 42 4ZZ -0.01846 43 4XY 0.00687 44 4XZ 0.00098 45 4YZ 0.00116 46 8 N 1S 1.99164 47 2S 0.77378 48 2PX 0.91385 49 2PY 0.77305 50 2PZ 0.86506 51 3S 0.78376 52 3PX 0.31991 53 3PY 0.35760 54 3PZ 0.67481 55 4XX -0.00360 56 4YY -0.00117 57 4ZZ -0.01846 58 4XY 0.00393 59 4XZ 0.00124 60 4YZ 0.00089 61 9 N 1S 1.99164 62 2S 0.77378 63 2PX 0.80825 64 2PY 0.87865 65 2PZ 0.86506 66 3S 0.78376 67 3PX 0.34818 68 3PY 0.32934 69 3PZ 0.67481 70 4XX -0.00325 71 4YY -0.00446 72 4ZZ -0.01846 73 4XY 0.00687 74 4XZ 0.00098 75 4YZ 0.00116 76 10 B 1S 1.99190 77 2S 0.55217 78 2PX 0.62756 79 2PY 0.68730 80 2PZ 0.26355 81 3S 0.20167 82 3PX 0.02961 83 3PY 0.12344 84 3PZ 0.16438 85 4XX 0.03008 86 4YY 0.02136 87 4ZZ -0.02171 88 4XY 0.03381 89 4XZ 0.01835 90 4YZ 0.00586 91 11 B 1S 1.99190 92 2S 0.55217 93 2PX 0.67236 94 2PY 0.64249 95 2PZ 0.26355 96 3S 0.20167 97 3PX 0.09998 98 3PY 0.05307 99 3PZ 0.16438 100 4XX 0.02431 101 4YY 0.02867 102 4ZZ -0.02171 103 4XY 0.03228 104 4XZ 0.00898 105 4YZ 0.01522 106 12 B 1S 1.99190 107 2S 0.55217 108 2PX 0.67236 109 2PY 0.64249 110 2PZ 0.26355 111 3S 0.20167 112 3PX 0.09998 113 3PY 0.05307 114 3PZ 0.16438 115 4XX 0.02431 116 4YY 0.02867 117 4ZZ -0.02171 118 4XY 0.03228 119 4XZ 0.00898 120 4YZ 0.01522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470687 -0.005334 -0.000093 0.000014 -0.000093 -0.005334 2 H -0.005334 0.798101 -0.005334 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005334 0.470687 -0.005334 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005334 0.798101 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470687 -0.005334 6 H -0.005334 -0.000221 0.000014 -0.000221 -0.005334 0.798101 7 N 0.342413 -0.045354 0.002079 -0.000056 0.002079 -0.045354 8 N 0.002079 -0.045354 0.342413 -0.045354 0.002079 -0.000056 9 N 0.002079 -0.000056 0.002079 -0.045354 0.342413 -0.045354 10 B -0.029171 0.004380 0.001015 0.004380 -0.029171 0.380286 11 B -0.029171 0.380286 -0.029171 0.004380 0.001015 0.004380 12 B 0.001015 0.004380 -0.029171 0.380286 -0.029171 0.004380 7 8 9 10 11 12 1 H 0.342413 0.002079 0.002079 -0.029171 -0.029171 0.001015 2 H -0.045354 -0.045354 -0.000056 0.004380 0.380286 0.004380 3 H 0.002079 0.342413 0.002079 0.001015 -0.029171 -0.029171 4 H -0.000056 -0.045354 -0.045354 0.004380 0.004380 0.380286 5 H 0.002079 0.002079 0.342413 -0.029171 0.001015 -0.029171 6 H -0.045354 -0.000056 -0.045354 0.380286 0.004380 0.004380 7 N 6.286818 -0.020960 -0.020960 0.479237 0.479237 -0.022876 8 N -0.020960 6.286818 -0.020960 -0.022876 0.479237 0.479237 9 N -0.020960 -0.020960 6.286818 0.479237 -0.022876 0.479237 10 B 0.479237 -0.022876 0.479237 3.484390 -0.011193 -0.011193 11 B 0.479237 0.479237 -0.022876 -0.011193 3.484390 -0.011193 12 B -0.022876 0.479237 0.479237 -0.011193 -0.011193 3.484390 Mulliken charges: 1 1 H 0.250909 2 H -0.085286 3 H 0.250909 4 H -0.085286 5 H 0.250909 6 H -0.085286 7 N -0.436302 8 N -0.436302 9 N -0.436302 10 B 0.270680 11 B 0.270680 12 B 0.270680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185394 8 N -0.185394 9 N -0.185394 10 B 0.185394 11 B 0.185394 12 B 0.185394 Electronic spatial extent (au): = 458.6745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3457 YY= -32.3457 ZZ= -36.4053 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3532 YY= 1.3532 ZZ= -2.7064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.9106 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.9106 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5797 YYYY= -278.5797 ZZZZ= -35.7167 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8599 XXZZ= -58.7322 YYZZ= -58.7322 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015043164114D+02 E-N=-9.674977471359D+02 KE= 2.408033042951D+02 Symmetry A1 KE= 1.514416836569D+02 Symmetry A2 KE= 2.965100404735D+00 Symmetry B1 KE= 8.114720044343D+01 Symmetry B2 KE= 5.249319789959D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315162 21.954809 2 (E')--O -14.315162 21.954809 3 (A1')--O -14.315160 21.954772 4 (A1')--O -6.722381 10.790356 5 (E')--O -6.722373 10.788009 6 (E')--O -6.722373 10.788009 7 (A1')--O -0.890380 1.833452 8 (E')--O -0.827525 2.011160 9 (E')--O -0.827525 2.011160 10 (A1')--O -0.539774 1.212059 11 (E')--O -0.524649 1.482835 12 (E')--O -0.524649 1.482835 13 (A2')--O -0.436224 1.634107 14 (E')--O -0.431994 1.419881 15 (E')--O -0.431994 1.419881 16 (A1')--O -0.389721 0.990708 17 (A2")--O -0.367961 1.142110 18 (E')--O -0.314619 1.282799 19 (E')--O -0.314619 1.282799 20 (E")--O -0.277013 1.482550 21 (E")--O -0.277013 1.482550 22 (E")--V 0.036618 1.060281 23 (E")--V 0.036618 1.060281 24 (A1')--V 0.056034 1.127764 25 (E')--V 0.097739 1.192193 26 (E')--V 0.097739 1.192193 27 (A2")--V 0.139440 1.387904 28 (A1')--V 0.189282 0.963794 29 (E')--V 0.219967 1.072240 30 (E')--V 0.219967 1.072240 31 (A2')--V 0.250812 0.731443 32 (E')--V 0.297468 1.020002 33 (E')--V 0.297468 1.020002 34 (A1')--V 0.312526 1.110569 35 (E')--V 0.366475 1.543474 36 (E')--V 0.366475 1.543474 37 (E')--V 0.424605 1.163737 38 (E')--V 0.424605 1.163737 39 (A2")--V 0.429999 1.621077 40 (A1')--V 0.477211 1.324259 41 (E")--V 0.482744 1.513092 42 (E")--V 0.482744 1.513092 43 (E')--V 0.581719 2.283089 44 (E')--V 0.581719 2.283089 45 (A1')--V 0.686270 3.021198 46 (A2')--V 0.717490 2.976335 47 (E')--V 0.780163 2.651893 48 (E')--V 0.780163 2.651893 49 (E")--V 0.791569 2.828413 50 (E")--V 0.791569 2.828413 51 (E')--V 0.808831 1.937061 52 (E')--V 0.808831 1.937061 53 (A1')--V 0.827522 2.807467 54 (A2")--V 0.894742 2.888079 55 (A1')--V 0.926315 1.967409 56 (E')--V 0.929253 2.652289 57 (E')--V 0.929253 2.652289 58 (A2')--V 1.023273 2.256016 59 (E')--V 1.091565 2.342374 60 (E')--V 1.091565 2.342374 61 (A2")--V 1.104023 1.994839 62 (A1")--V 1.105805 2.062973 63 (A1')--V 1.224045 2.789640 64 (E")--V 1.233355 2.130379 65 (E")--V 1.233355 2.130379 66 (E')--V 1.291347 2.373794 67 (E')--V 1.291347 2.373794 68 (A1')--V 1.302060 2.207461 69 (E")--V 1.314306 2.327741 70 (E")--V 1.314306 2.327741 71 (E')--V 1.455875 2.767144 72 (E')--V 1.455875 2.767144 73 (A1')--V 1.516682 2.560395 74 (A2')--V 1.698009 3.393075 75 (E')--V 1.783119 3.309669 76 (E')--V 1.783119 3.309669 77 (E')--V 1.883112 3.182895 78 (E')--V 1.883112 3.182895 79 (E")--V 1.883394 2.853827 80 (E")--V 1.883394 2.853827 81 (A2")--V 1.947056 2.921574 82 (E')--V 1.949407 3.450334 83 (E')--V 1.949407 3.450334 84 (A1')--V 2.011446 3.358262 85 (E")--V 2.182629 3.349442 86 (E")--V 2.182629 3.349442 87 (E')--V 2.289256 3.453498 88 (E')--V 2.289256 3.453498 89 (A2')--V 2.294659 3.440715 90 (A2")--V 2.345948 3.171798 91 (E")--V 2.385112 3.231363 92 (E")--V 2.385112 3.231363 93 (A1')--V 2.388600 3.841003 94 (E')--V 2.406020 3.754410 95 (E')--V 2.406020 3.754410 96 (A2')--V 2.490207 3.623844 97 (E')--V 2.540604 3.899809 98 (E')--V 2.540604 3.899809 99 (A1")--V 2.542466 3.699371 100 (E")--V 2.558764 3.468287 101 (E")--V 2.558764 3.468287 102 (A2")--V 2.726328 3.713985 103 (E')--V 2.773507 4.384727 104 (E')--V 2.773507 4.384727 105 (A1')--V 2.917034 5.037524 106 (E')--V 2.935806 4.278805 107 (E')--V 2.935806 4.278805 108 (E')--V 3.169136 4.798359 109 (E')--V 3.169136 4.798359 110 (A2')--V 3.179841 4.723275 111 (A1')--V 3.210433 4.616153 112 (E')--V 3.502370 5.285832 113 (E')--V 3.502370 5.285832 114 (E')--V 3.614149 7.815112 115 (E')--V 3.614149 7.815112 116 (A1')--V 3.643391 7.178217 117 (A1')--V 4.113938 6.892341 118 (E')--V 4.192916 9.947810 119 (E')--V 4.192916 9.947810 120 (A1')--V 4.269841 9.521542 Total kinetic energy from orbitals= 2.408033042951D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq/opt Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.55866 0.07426 2 H 1 S Ryd( 2S) 0.00098 0.69447 3 H 1 px Ryd( 2p) 0.00053 2.80576 4 H 1 py Ryd( 2p) 0.00038 2.56120 5 H 1 pz Ryd( 2p) 0.00030 2.21180 6 H 2 S Val( 1S) 1.08179 0.06847 7 H 2 S Ryd( 2S) 0.00038 0.75016 8 H 2 px Ryd( 2p) 0.00039 2.95186 9 H 2 py Ryd( 2p) 0.00014 2.62920 10 H 2 pz Ryd( 2p) 0.00001 2.29021 11 H 3 S Val( 1S) 0.55866 0.07426 12 H 3 S Ryd( 2S) 0.00098 0.69447 13 H 3 px Ryd( 2p) 0.00031 2.43892 14 H 3 py Ryd( 2p) 0.00060 2.92805 15 H 3 pz Ryd( 2p) 0.00030 2.21180 16 H 4 S Val( 1S) 1.08179 0.06847 17 H 4 S Ryd( 2S) 0.00038 0.75016 18 H 4 px Ryd( 2p) 0.00039 2.95186 19 H 4 py Ryd( 2p) 0.00014 2.62920 20 H 4 pz Ryd( 2p) 0.00001 2.29021 21 H 5 S Val( 1S) 0.55866 0.07426 22 H 5 S Ryd( 2S) 0.00098 0.69447 23 H 5 px Ryd( 2p) 0.00053 2.80576 24 H 5 py Ryd( 2p) 0.00038 2.56120 25 H 5 pz Ryd( 2p) 0.00030 2.21180 26 H 6 S Val( 1S) 1.08179 0.06847 27 H 6 S Ryd( 2S) 0.00038 0.75016 28 H 6 px Ryd( 2p) 0.00002 2.46786 29 H 6 py Ryd( 2p) 0.00051 3.11319 30 H 6 pz Ryd( 2p) 0.00001 2.29021 31 N 7 S Cor( 1S) 1.99932 -14.12605 32 N 7 S Val( 2S) 1.38050 -0.58703 33 N 7 S Ryd( 3S) 0.00024 1.82706 34 N 7 S Ryd( 4S) 0.00003 3.60572 35 N 7 px Val( 2p) 1.50921 -0.24967 36 N 7 px Ryd( 3p) 0.00199 1.29090 37 N 7 py Val( 2p) 1.56905 -0.26569 38 N 7 py Ryd( 3p) 0.00173 1.22309 39 N 7 pz Val( 2p) 1.62003 -0.21988 40 N 7 pz Ryd( 3p) 0.00006 0.82624 41 N 7 dxy Ryd( 3d) 0.00030 2.65296 42 N 7 dxz Ryd( 3d) 0.00014 1.95472 43 N 7 dyz Ryd( 3d) 0.00007 1.99354 44 N 7 dx2y2 Ryd( 3d) 0.00027 2.60181 45 N 7 dz2 Ryd( 3d) 0.00040 2.38756 46 N 8 S Cor( 1S) 1.99932 -14.12605 47 N 8 S Val( 2S) 1.38050 -0.58703 48 N 8 S Ryd( 3S) 0.00024 1.82706 49 N 8 S Ryd( 4S) 0.00003 3.60572 50 N 8 px Val( 2p) 1.59896 -0.27370 51 N 8 px Ryd( 3p) 0.00160 1.18919 52 N 8 py Val( 2p) 1.47929 -0.24166 53 N 8 py Ryd( 3p) 0.00212 1.32480 54 N 8 pz Val( 2p) 1.62003 -0.21988 55 N 8 pz Ryd( 3p) 0.00006 0.82624 56 N 8 dxy Ryd( 3d) 0.00026 2.57624 57 N 8 dxz Ryd( 3d) 0.00004 2.01294 58 N 8 dyz Ryd( 3d) 0.00017 1.93531 59 N 8 dx2y2 Ryd( 3d) 0.00032 2.67854 60 N 8 dz2 Ryd( 3d) 0.00040 2.38756 61 N 9 S Cor( 1S) 1.99932 -14.12605 62 N 9 S Val( 2S) 1.38050 -0.58703 63 N 9 S Ryd( 3S) 0.00024 1.82706 64 N 9 S Ryd( 4S) 0.00003 3.60572 65 N 9 px Val( 2p) 1.50921 -0.24967 66 N 9 px Ryd( 3p) 0.00199 1.29090 67 N 9 py Val( 2p) 1.56905 -0.26569 68 N 9 py Ryd( 3p) 0.00173 1.22309 69 N 9 pz Val( 2p) 1.62003 -0.21988 70 N 9 pz Ryd( 3p) 0.00006 0.82624 71 N 9 dxy Ryd( 3d) 0.00030 2.65296 72 N 9 dxz Ryd( 3d) 0.00014 1.95472 73 N 9 dyz Ryd( 3d) 0.00007 1.99354 74 N 9 dx2y2 Ryd( 3d) 0.00027 2.60181 75 N 9 dz2 Ryd( 3d) 0.00040 2.38756 76 B 10 S Cor( 1S) 1.99907 -6.61252 77 B 10 S Val( 2S) 0.59764 0.13873 78 B 10 S Ryd( 3S) 0.00088 0.76077 79 B 10 S Ryd( 4S) 0.00024 3.06649 80 B 10 px Val( 2p) 0.50471 0.22666 81 B 10 px Ryd( 3p) 0.00458 0.45452 82 B 10 py Val( 2p) 0.77992 0.24413 83 B 10 py Ryd( 3p) 0.00317 0.61749 84 B 10 pz Val( 2p) 0.37698 0.02928 85 B 10 pz Ryd( 3p) 0.00051 0.44334 86 B 10 dxy Ryd( 3d) 0.00176 2.12313 87 B 10 dxz Ryd( 3d) 0.00127 1.61677 88 B 10 dyz Ryd( 3d) 0.00063 1.53759 89 B 10 dx2y2 Ryd( 3d) 0.00129 2.42664 90 B 10 dz2 Ryd( 3d) 0.00046 1.96773 91 B 11 S Cor( 1S) 1.99907 -6.61252 92 B 11 S Val( 2S) 0.59764 0.13873 93 B 11 S Ryd( 3S) 0.00088 0.76077 94 B 11 S Ryd( 4S) 0.00024 3.06649 95 B 11 px Val( 2p) 0.71111 0.23976 96 B 11 px Ryd( 3p) 0.00353 0.57675 97 B 11 py Val( 2p) 0.57351 0.23103 98 B 11 py Ryd( 3p) 0.00423 0.49526 99 B 11 pz Val( 2p) 0.37698 0.02928 100 B 11 pz Ryd( 3p) 0.00051 0.44334 101 B 11 dxy Ryd( 3d) 0.00141 2.35076 102 B 11 dxz Ryd( 3d) 0.00079 1.55738 103 B 11 dyz Ryd( 3d) 0.00111 1.59697 104 B 11 dx2y2 Ryd( 3d) 0.00164 2.19901 105 B 11 dz2 Ryd( 3d) 0.00046 1.96773 106 B 12 S Cor( 1S) 1.99907 -6.61252 107 B 12 S Val( 2S) 0.59764 0.13873 108 B 12 S Ryd( 3S) 0.00088 0.76077 109 B 12 S Ryd( 4S) 0.00024 3.06649 110 B 12 px Val( 2p) 0.71111 0.23976 111 B 12 px Ryd( 3p) 0.00353 0.57675 112 B 12 py Val( 2p) 0.57351 0.23103 113 B 12 py Ryd( 3p) 0.00423 0.49526 114 B 12 pz Val( 2p) 0.37698 0.02928 115 B 12 pz Ryd( 3p) 0.00051 0.44334 116 B 12 dxy Ryd( 3d) 0.00141 2.35076 117 B 12 dxz Ryd( 3d) 0.00079 1.55738 118 B 12 dyz Ryd( 3d) 0.00111 1.59697 119 B 12 dx2y2 Ryd( 3d) 0.00164 2.19901 120 B 12 dz2 Ryd( 3d) 0.00046 1.96773 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43915 0.00000 0.55866 0.00219 0.56085 H 2 -0.08271 0.00000 1.08179 0.00092 1.08271 H 3 0.43915 0.00000 0.55866 0.00219 0.56085 H 4 -0.08271 0.00000 1.08179 0.00092 1.08271 H 5 0.43915 0.00000 0.55866 0.00219 0.56085 H 6 -0.08271 0.00000 1.08179 0.00092 1.08271 N 7 -1.08335 1.99932 6.07878 0.00524 8.08335 N 8 -1.08335 1.99932 6.07878 0.00524 8.08335 N 9 -1.08335 1.99932 6.07878 0.00524 8.08335 B 10 0.72690 1.99907 2.25924 0.01478 4.27310 B 11 0.72690 1.99907 2.25924 0.01478 4.27310 B 12 0.72690 1.99907 2.25924 0.01478 4.27310 ======================================================================= * Total * 0.00000 11.99517 29.93543 0.06940 42.00000 Natural Population -------------------------------------------------------- Core 11.99517 ( 99.9598% of 12) Valence 29.93543 ( 99.7848% of 30) Natural Minimal Basis 41.93060 ( 99.8348% of 42) Natural Rydberg Basis 0.06940 ( 0.1652% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 1.08) H 3 1S( 0.56) H 4 1S( 1.08) H 5 1S( 0.56) H 6 1S( 1.08) N 7 [core]2S( 1.38)2p( 4.70) N 8 [core]2S( 1.38)2p( 4.70) N 9 [core]2S( 1.38)2p( 4.70) B 10 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 11 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 12 [core]2S( 0.60)2p( 1.66)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 40.65110 1.34890 6 12 0 3 3 3 0.03 2(2) 1.90 40.65110 1.34890 6 12 0 3 3 3 0.03 3(1) 1.80 41.24428 0.75572 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99518 ( 99.960% of 12) Valence Lewis 29.24910 ( 97.497% of 30) ================== ============================ Total Lewis 41.24428 ( 98.201% of 42) ----------------------------------------------------- Valence non-Lewis 0.70926 ( 1.689% of 42) Rydberg non-Lewis 0.04646 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.75572 ( 1.799% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98242) BD ( 1) H 1 - N 7 ( 27.66%) 0.5259* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0274 0.0158 0.0000 ( 72.34%) 0.8505* N 7 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.7714 -0.0027 -0.4454 0.0016 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0052 0.0106 2. (1.98393) BD ( 1) H 2 - B 11 ( 54.39%) 0.7375* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0184 0.0106 0.0000 ( 45.61%) 0.6753* B 11 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6084 0.0097 -0.0033 -0.6867 0.0192 -0.3964 0.0111 0.0000 0.0000 0.0185 0.0000 0.0000 0.0107 -0.0088 3. (1.98242) BD ( 1) H 3 - N 8 ( 27.66%) 0.5259* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 0.0000 -0.0316 0.0000 ( 72.34%) 0.8505* N 8 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.0000 0.0000 0.8908 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0106 4. (1.98393) BD ( 1) H 4 - B 12 ( 54.39%) 0.7375* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0184 0.0106 0.0000 ( 45.61%) 0.6753* B 12 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6084 0.0097 -0.0033 0.6867 -0.0192 -0.3964 0.0111 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0107 -0.0088 5. (1.98242) BD ( 1) H 5 - N 9 ( 27.66%) 0.5259* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0274 -0.0158 0.0000 ( 72.34%) 0.8505* N 9 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7714 -0.0027 0.4454 -0.0016 0.0000 0.0000 0.0091 0.0000 0.0000 0.0052 -0.0106 6. (1.98393) BD ( 1) H 6 - B 10 ( 54.39%) 0.7375* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0000 -0.0212 0.0000 ( 45.61%) 0.6753* B 10 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) -0.0006 0.6084 0.0097 -0.0033 0.0000 0.0000 0.7929 -0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0088 7. (1.98273) BD ( 1) N 7 - B 10 ( 76.00%) 0.8718* N 7 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 0.6316 -0.0100 0.4518 0.0136 0.0000 0.0000 0.0063 0.0000 0.0000 0.0057 -0.0092 ( 24.00%) 0.4899* B 10 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7041 -0.0532 -0.4295 0.0139 0.0000 0.0000 0.0375 0.0000 0.0000 0.0182 -0.0201 8. (1.98273) BD ( 1) N 7 - B 11 ( 76.00%) 0.8718* N 7 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 0.0755 0.0168 0.7728 -0.0018 0.0000 0.0000 0.0018 0.0000 0.0000 0.0083 0.0092 ( 24.00%) 0.4899* B 11 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.0199 0.0386 -0.8245 -0.0392 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0416 0.0201 9. (1.81789) BD ( 2) N 7 - B 11 ( 87.93%) 0.9377* N 7 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 0.0000 0.0000 1.0000 0.0022 0.0000 0.0078 -0.0051 0.0000 0.0000 ( 12.07%) 0.3474* B 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 0.0102 0.0624 0.0000 0.0000 10. (1.98273) BD ( 1) N 8 - B 11 ( 76.00%) 0.8718* N 8 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 0.7070 0.0068 -0.3211 0.0154 0.0000 0.0000 0.0081 0.0000 0.0000 -0.0026 0.0092 ( 24.00%) 0.4899* B 11 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7240 -0.0146 0.3950 0.0530 0.0000 0.0000 0.0345 0.0000 0.0000 -0.0234 0.0201 11. (1.98273) BD ( 1) N 8 - B 12 ( 76.00%) 0.8718* N 8 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 0.7070 0.0068 0.3211 -0.0154 0.0000 0.0000 0.0081 0.0000 0.0000 0.0026 -0.0092 ( 24.00%) 0.4899* B 12 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7240 -0.0146 -0.3950 -0.0530 0.0000 0.0000 0.0345 0.0000 0.0000 0.0234 -0.0201 12. (1.81789) BD ( 2) N 8 - B 12 ( 87.93%) 0.9377* N 8 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 0.0000 0.0000 1.0000 0.0022 0.0000 0.0005 0.0093 0.0000 0.0000 ( 12.07%) 0.3474* B 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 -0.0591 -0.0224 0.0000 0.0000 13. (1.98273) BD ( 1) N 9 - B 10 ( 76.00%) 0.8718* N 9 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 -0.6316 0.0100 0.4518 0.0136 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0057 -0.0092 ( 24.00%) 0.4899* B 10 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 0.7041 0.0532 -0.4295 0.0139 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0182 -0.0201 14. (1.81789) BD ( 2) N 9 - B 10 ( 87.93%) 0.9377* N 9 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 0.0000 0.0000 1.0000 0.0022 0.0000 -0.0083 -0.0042 0.0000 0.0000 ( 12.07%) 0.3474* B 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9975 -0.0310 0.0000 0.0490 -0.0400 0.0000 0.0000 15. (1.98273) BD ( 1) N 9 - B 12 ( 76.00%) 0.8718* N 9 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 -0.0755 -0.0168 0.7728 -0.0018 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0083 0.0092 ( 24.00%) 0.4899* B 12 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 0.0199 -0.0386 -0.8245 -0.0392 0.0000 0.0000 0.0030 0.0000 0.0000 0.0416 0.0201 16. (1.99933) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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. (1.99933) CR ( 1) N 8 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 18. (1.99933) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99907) CR ( 1) B 10 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99907) CR ( 1) B 11 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99907) CR ( 1) B 12 s(100.00%) 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00100) RY*( 1) H 1 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.1264 -0.0730 0.0000 23. (0.00031) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 24. (0.00030) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 25. (0.00001) RY*( 4) H 1 s( 2.23%)p43.83( 97.77%) 26. (0.00038) RY*( 1) H 2 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0539 -0.0311 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.32%)p99.99( 99.68%) 28. (0.00002) RY*( 3) H 2 s( 0.11%)p99.99( 99.89%) 29. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 30. (0.00100) RY*( 1) H 3 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.0000 0.1460 0.0000 31. (0.00031) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 32. (0.00030) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 33. (0.00001) RY*( 4) H 3 s( 2.23%)p43.83( 97.77%) 34. (0.00038) RY*( 1) H 4 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0539 -0.0311 0.0000 35. (0.00001) RY*( 2) H 4 s( 0.32%)p99.99( 99.68%) 36. (0.00002) RY*( 3) H 4 s( 0.11%)p99.99( 99.89%) 37. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 38. (0.00100) RY*( 1) H 5 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.1264 -0.0730 0.0000 39. (0.00031) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 40. (0.00030) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 41. (0.00001) RY*( 4) H 5 s( 2.23%)p43.83( 97.77%) 42. (0.00038) RY*( 1) H 6 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0000 0.0622 0.0000 43. (0.00002) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 44. (0.00001) RY*( 3) H 6 s( 0.43%)p99.99( 99.57%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00159) RY*( 1) N 7 s( 0.88%)p99.99( 91.19%)d 9.05( 7.94%) 0.0000 -0.0170 0.0914 -0.0110 -0.0137 -0.8269 0.0079 0.4774 0.0000 0.0000 0.2438 0.0000 0.0000 -0.1408 -0.0088 47. (0.00148) RY*( 2) N 7 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 -0.0043 0.4980 -0.0074 0.8626 0.0000 0.0000 -0.0443 0.0000 0.0000 -0.0767 0.0000 48. (0.00017) RY*( 3) N 7 s( 93.02%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0636 -0.0029 0.0400 0.0017 -0.0231 0.0000 0.0000 -0.1430 0.0000 0.0000 0.0825 -0.2011 49. (0.00010) RY*( 4) N 7 s( 0.00%)p 1.00( 60.35%)d 0.66( 39.65%) 50. (0.00004) RY*( 5) N 7 s( 59.38%)p 0.05( 2.90%)d 0.64( 37.72%) 51. (0.00004) RY*( 6) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00004) RY*( 7) N 7 s( 5.68%)p 0.18( 1.00%)d16.42( 93.32%) 53. (0.00001) RY*( 8) N 7 s( 35.87%)p 0.15( 5.47%)d 1.64( 58.66%) 54. (0.00001) RY*( 9) N 7 s( 5.22%)p 0.00( 0.02%)d18.14( 94.76%) 55. (0.00000) RY*(10) N 7 s( 0.00%)p 1.00( 39.65%)d 1.52( 60.35%) 56. (0.00159) RY*( 1) N 8 s( 0.88%)p99.99( 91.19%)d 9.05( 7.94%) 0.0000 -0.0170 0.0914 -0.0110 0.0000 0.0000 -0.0158 -0.9548 0.0000 0.0000 0.0000 0.0000 0.0000 0.2816 -0.0088 57. (0.00148) RY*( 2) N 8 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.9960 0.0000 0.0000 0.0000 0.0000 -0.0885 0.0000 0.0000 0.0000 0.0000 58. (0.00017) RY*( 3) N 8 s( 93.02%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0636 0.0000 0.0000 -0.0034 0.0462 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1651 -0.2011 59. (0.00010) RY*( 4) N 8 s( 0.00%)p 1.00( 60.35%)d 0.66( 39.65%) 60. (0.00004) RY*( 5) N 8 s( 65.07%)p 0.05( 3.10%)d 0.49( 31.84%) 61. (0.00004) RY*( 6) N 8 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 62. (0.00004) RY*( 7) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 63. (0.00001) RY*( 8) N 8 s( 35.85%)p 0.15( 5.47%)d 1.64( 58.68%) 64. (0.00001) RY*( 9) N 8 s( 5.24%)p 0.00( 0.02%)d18.08( 94.74%) 65. (0.00000) RY*(10) N 8 s( 0.00%)p 1.00( 39.65%)d 1.52( 60.35%) 66. (0.00159) RY*( 1) N 9 s( 0.88%)p99.99( 91.19%)d 9.05( 7.94%) 0.0000 -0.0170 0.0914 -0.0110 0.0137 0.8269 0.0079 0.4774 0.0000 0.0000 -0.2438 0.0000 0.0000 -0.1408 -0.0088 67. (0.00148) RY*( 2) N 9 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0000 0.0000 0.0000 0.0043 -0.4980 -0.0074 0.8626 0.0000 0.0000 0.0443 0.0000 0.0000 -0.0767 0.0000 68. (0.00017) RY*( 3) N 9 s( 93.02%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0636 0.0029 -0.0400 0.0017 -0.0231 0.0000 0.0000 0.1430 0.0000 0.0000 0.0825 -0.2011 69. (0.00010) RY*( 4) N 9 s( 0.00%)p 1.00( 60.35%)d 0.66( 39.65%) 70. (0.00004) RY*( 5) N 9 s( 59.38%)p 0.05( 2.90%)d 0.64( 37.72%) 71. (0.00004) RY*( 6) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 72. (0.00004) RY*( 7) N 9 s( 5.68%)p 0.18( 1.00%)d16.42( 93.32%) 73. (0.00001) RY*( 8) N 9 s( 35.87%)p 0.15( 5.47%)d 1.64( 58.66%) 74. (0.00001) RY*( 9) N 9 s( 5.22%)p 0.00( 0.02%)d18.14( 94.76%) 75. (0.00000) RY*(10) N 9 s( 0.00%)p 1.00( 39.65%)d 1.52( 60.35%) 76. (0.00338) RY*( 1) B 10 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0166 -0.0128 0.0000 0.0000 0.0398 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.4379 0.0583 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.0738 0.9968 0.0000 0.0000 0.0000 0.0000 0.0294 0.0000 0.0000 0.0000 0.0000 78. (0.00217) RY*( 3) B 10 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 0.0173 0.0000 0.9986 -0.0102 0.0000 0.0000 79. (0.00078) RY*( 4) B 10 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 0.0000 0.0000 -0.0239 0.1154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2693 0.0075 80. (0.00048) RY*( 5) B 10 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0551 -0.0253 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 81. (0.00026) RY*( 6) B 10 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0643 0.9218 0.0000 0.0000 0.0121 -0.1584 0.0000 0.0000 0.0000 0.0000 0.0000 0.3477 -0.0008 82. (0.00016) RY*( 7) B 10 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7931 0.0000 -0.0199 -0.6088 0.0000 0.0000 83. (0.00000) RY*( 8) B 10 s( 0.00%)p 1.00( 37.24%)d 1.69( 62.76%) 84. (0.00000) RY*( 9) B 10 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.32%) 85. (0.00001) RY*(10) B 10 s( 0.09%)p 3.47( 0.30%)d99.99( 99.62%) 86. (0.00338) RY*( 1) B 11 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0166 -0.0128 -0.0344 -0.7760 -0.0199 -0.4480 0.0000 0.0000 -0.3792 0.0000 0.0000 -0.2189 0.0583 87. (0.00272) RY*( 2) B 11 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0369 -0.4984 -0.0639 0.8633 0.0000 0.0000 -0.0147 0.0000 0.0000 0.0254 0.0000 88. (0.00217) RY*( 3) B 11 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0489 0.0173 0.0000 -0.4905 0.8699 0.0000 0.0000 89. (0.00078) RY*( 4) B 11 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 0.0207 -0.0999 0.0120 -0.0577 0.0000 0.0000 0.2332 0.0000 0.0000 0.1346 0.0075 90. (0.00048) RY*( 5) B 11 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0127 0.0477 -0.0219 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 91. (0.00026) RY*( 6) B 11 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0643 0.9218 -0.0105 0.1372 -0.0061 0.0792 0.0000 0.0000 -0.3011 0.0000 0.0000 -0.1739 -0.0008 92. (0.00016) RY*( 7) B 11 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7931 0.0000 0.5372 0.2871 0.0000 0.0000 93. (0.00000) RY*( 8) B 11 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.32%) 94. (0.00000) RY*( 9) B 11 s( 0.00%)p 1.00( 37.24%)d 1.69( 62.76%) 95. (0.00001) RY*(10) B 11 s( 0.09%)p 3.38( 0.29%)d99.99( 99.62%) 96. (0.00338) RY*( 1) B 12 s( 0.04%)p99.99( 80.44%)d99.99( 19.51%) 0.0000 -0.0033 0.0166 -0.0128 0.0344 0.7760 -0.0199 -0.4480 0.0000 0.0000 0.3792 0.0000 0.0000 -0.2189 0.0583 97. (0.00272) RY*( 2) B 12 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 -0.0369 0.4984 -0.0639 0.8633 0.0000 0.0000 0.0147 0.0000 0.0000 0.0254 0.0000 98. (0.00217) RY*( 3) B 12 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0489 -0.0173 0.0000 0.5081 0.8597 0.0000 0.0000 99. (0.00078) RY*( 4) B 12 s( 91.35%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 -0.0207 0.0999 0.0120 -0.0577 0.0000 0.0000 -0.2332 0.0000 0.0000 0.1346 0.0075 100. (0.00048) RY*( 5) B 12 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0127 0.0477 -0.0219 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 101. (0.00026) RY*( 6) B 12 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0643 0.9218 0.0105 -0.1372 -0.0061 0.0792 0.0000 0.0000 0.3011 0.0000 0.0000 -0.1739 -0.0008 102. (0.00016) RY*( 7) B 12 s( 0.00%)p 1.00( 62.90%)d 0.59( 37.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7931 0.0000 -0.5173 0.3217 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 23.17%)p 0.67( 15.51%)d 2.65( 61.32%) 104. (0.00000) RY*( 9) B 12 s( 0.00%)p 1.00( 37.24%)d 1.69( 62.76%) 105. (0.00001) RY*(10) B 12 s( 0.09%)p 3.38( 0.29%)d99.99( 99.62%) 106. (0.01504) BD*( 1) H 1 - N 7 ( 72.34%) 0.8505* H 1 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0274 0.0158 0.0000 ( 27.66%) -0.5259* N 7 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.7714 -0.0027 -0.4454 0.0016 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0052 0.0106 107. (0.00704) BD*( 1) H 2 - B 11 ( 45.61%) 0.6753* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0184 -0.0106 0.0000 ( 54.39%) -0.7375* B 11 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6084 -0.0097 0.0033 0.6867 -0.0192 0.3964 -0.0111 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0107 0.0088 108. (0.01504) BD*( 1) H 3 - N 8 ( 72.34%) 0.8505* H 3 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 0.0000 -0.0316 0.0000 ( 27.66%) -0.5259* N 8 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4541 0.0060 0.0012 0.0000 0.0000 0.8908 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.0106 109. (0.00704) BD*( 1) H 4 - B 12 ( 45.61%) 0.6753* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0184 -0.0106 0.0000 ( 54.39%) -0.7375* B 12 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6084 -0.0097 0.0033 -0.6867 0.0192 0.3964 -0.0111 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0107 0.0088 110. (0.01504) BD*( 1) H 5 - N 9 ( 72.34%) 0.8505* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0274 -0.0158 0.0000 ( 27.66%) -0.5259* N 9 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4541 -0.0060 -0.0012 0.7714 -0.0027 0.4454 -0.0016 0.0000 0.0000 0.0091 0.0000 0.0000 0.0052 -0.0106 111. (0.00704) BD*( 1) H 6 - B 10 ( 45.61%) 0.6753* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0000 0.0212 0.0000 ( 54.39%) -0.7375* B 10 s( 37.03%)p 1.70( 62.91%)d 0.00( 0.05%) 0.0006 -0.6084 -0.0097 0.0033 0.0000 0.0000 -0.7929 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.0088 112. (0.01751) BD*( 1) N 7 - B 10 ( 24.00%) 0.4899* N 7 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 -0.6316 0.0100 -0.4518 -0.0136 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0057 0.0092 ( 76.00%) -0.8718* B 10 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 0.7041 0.0532 0.4295 -0.0139 0.0000 0.0000 -0.0375 0.0000 0.0000 -0.0182 0.0201 113. (0.01751) BD*( 1) N 7 - B 11 ( 24.00%) 0.4899* N 7 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 -0.0755 -0.0168 -0.7728 0.0018 0.0000 0.0000 -0.0018 0.0000 0.0000 -0.0083 -0.0092 ( 76.00%) -0.8718* B 11 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 0.0199 -0.0386 0.8245 0.0392 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0416 -0.0201 114. (0.17932) BD*( 2) N 7 - B 11 ( 12.07%) 0.3474* N 7 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 0.0000 0.0000 -1.0000 -0.0022 0.0000 -0.0078 0.0051 0.0000 0.0000 ( 87.93%) -0.9377* B 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9975 0.0310 0.0000 -0.0102 -0.0624 0.0000 0.0000 115. (0.01751) BD*( 1) N 8 - B 11 ( 24.00%) 0.4899* N 8 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 -0.7070 -0.0068 0.3211 -0.0154 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0026 -0.0092 ( 76.00%) -0.8718* B 11 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 0.7240 0.0146 -0.3950 -0.0530 0.0000 0.0000 -0.0345 0.0000 0.0000 0.0234 -0.0201 116. (0.01751) BD*( 1) N 8 - B 12 ( 24.00%) 0.4899* N 8 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 -0.7070 -0.0068 -0.3211 0.0154 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0026 0.0092 ( 76.00%) -0.8718* B 12 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 0.7240 0.0146 0.3950 0.0530 0.0000 0.0000 -0.0345 0.0000 0.0000 -0.0234 0.0201 117. (0.17932) BD*( 2) N 8 - B 12 ( 12.07%) 0.3474* N 8 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 0.0000 0.0000 -1.0000 -0.0022 0.0000 -0.0005 -0.0093 0.0000 0.0000 ( 87.93%) -0.9377* B 12 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9975 0.0310 0.0000 0.0591 0.0224 0.0000 0.0000 118. (0.01751) BD*( 1) N 9 - B 10 ( 24.00%) 0.4899* N 9 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 0.6316 -0.0100 -0.4518 -0.0136 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0057 0.0092 ( 76.00%) -0.8718* B 10 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7041 -0.0532 0.4295 -0.0139 0.0000 0.0000 0.0375 0.0000 0.0000 -0.0182 0.0201 119. (0.17932) BD*( 2) N 9 - B 10 ( 12.07%) 0.3474* N 9 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 0.0000 0.0000 -1.0000 -0.0022 0.0000 0.0083 0.0042 0.0000 0.0000 ( 87.93%) -0.9377* B 10 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9975 0.0310 0.0000 -0.0490 0.0400 0.0000 0.0000 120. (0.01751) BD*( 1) N 9 - B 12 ( 24.00%) 0.4899* N 9 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 0.6297 0.0023 0.0005 0.0755 0.0168 -0.7728 0.0018 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0083 -0.0092 ( 76.00%) -0.8718* B 12 s( 31.46%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.0199 0.0386 0.8245 0.0392 0.0000 0.0000 -0.0030 0.0000 0.0000 -0.0416 -0.0201 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 30.0 90.0 36.8 6.8 90.0 208.8 1.2 8. BD ( 1) N 7 - B 11 90.0 270.0 90.0 263.2 6.8 90.0 91.2 1.2 9. BD ( 2) N 7 - B 11 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 150.0 90.0 156.8 6.8 90.0 328.8 1.2 11. BD ( 1) N 8 - B 12 90.0 30.0 90.0 23.2 6.8 90.0 211.2 1.2 12. BD ( 2) N 8 - B 12 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 150.0 90.0 143.2 6.8 90.0 331.2 1.2 14. BD ( 2) N 9 - B 10 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 270.0 90.0 276.8 6.8 90.0 88.8 1.2 114. BD*( 2) N 7 - B 11 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 30.0 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 150.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 76. RY*( 1) B 10 0.79 1.51 0.031 1. BD ( 1) H 1 - N 7 / 86. RY*( 1) B 11 0.79 1.51 0.031 1. BD ( 1) H 1 - N 7 /112. BD*( 1) N 7 - B 10 0.97 1.13 0.030 1. BD ( 1) H 1 - N 7 /113. BD*( 1) N 7 - B 11 0.97 1.13 0.030 1. BD ( 1) H 1 - N 7 /115. BD*( 1) N 8 - B 11 2.69 1.13 0.049 1. BD ( 1) H 1 - N 7 /118. BD*( 1) N 9 - B 10 2.69 1.13 0.049 2. BD ( 1) H 2 - B 11 / 46. RY*( 1) N 7 0.87 1.95 0.037 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.87 1.95 0.037 2. BD ( 1) H 2 - B 11 /112. BD*( 1) N 7 - B 10 3.97 0.98 0.056 2. BD ( 1) H 2 - B 11 /116. BD*( 1) N 8 - B 12 3.97 0.98 0.056 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 0.79 1.51 0.031 3. BD ( 1) H 3 - N 8 / 96. RY*( 1) B 12 0.79 1.51 0.031 3. BD ( 1) H 3 - N 8 /113. BD*( 1) N 7 - B 11 2.69 1.13 0.049 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 0.97 1.13 0.030 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 0.97 1.13 0.030 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 2.69 1.13 0.049 4. BD ( 1) H 4 - B 12 / 56. RY*( 1) N 8 0.87 1.95 0.037 4. BD ( 1) H 4 - B 12 / 66. RY*( 1) N 9 0.87 1.95 0.037 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 11 3.97 0.98 0.056 4. BD ( 1) H 4 - B 12 /118. BD*( 1) N 9 - B 10 3.97 0.98 0.056 5. BD ( 1) H 5 - N 9 / 76. RY*( 1) B 10 0.79 1.51 0.031 5. BD ( 1) H 5 - N 9 / 96. RY*( 1) B 12 0.79 1.51 0.031 5. BD ( 1) H 5 - N 9 /112. BD*( 1) N 7 - B 10 2.69 1.13 0.049 5. BD ( 1) H 5 - N 9 /116. BD*( 1) N 8 - B 12 2.69 1.13 0.049 5. BD ( 1) H 5 - N 9 /118. BD*( 1) N 9 - B 10 0.97 1.13 0.030 5. BD ( 1) H 5 - N 9 /120. BD*( 1) N 9 - B 12 0.97 1.13 0.030 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.87 1.95 0.037 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.87 1.95 0.037 6. BD ( 1) H 6 - B 10 /113. BD*( 1) N 7 - B 11 3.97 0.98 0.056 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 12 3.97 0.98 0.056 7. BD ( 1) N 7 - B 10 / 67. RY*( 2) N 9 0.76 1.93 0.034 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.33 1.13 0.035 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 7 0.96 1.04 0.028 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - B 11 1.61 1.37 0.042 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 9 2.07 1.04 0.041 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 6.10 1.27 0.079 8. BD ( 1) N 7 - B 11 / 57. RY*( 2) N 8 0.76 1.93 0.034 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.33 1.13 0.035 8. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 7 0.96 1.04 0.028 8. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 2.07 1.04 0.041 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.61 1.37 0.042 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 6.10 1.27 0.079 9. BD ( 2) N 7 - B 11 / 24. RY*( 3) H 1 0.57 2.48 0.035 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 1.04 1.88 0.041 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.43 1.10 0.037 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.78 0.35 0.015 9. BD ( 2) N 7 - B 11 /119. BD*( 2) N 9 - B 10 40.73 0.35 0.107 10. BD ( 1) N 8 - B 11 / 47. RY*( 2) N 7 0.76 1.93 0.034 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.33 1.13 0.035 10. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 7 2.07 1.04 0.041 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 0.96 1.04 0.028 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 12 1.61 1.37 0.042 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 6.10 1.27 0.079 11. BD ( 1) N 8 - B 12 / 67. RY*( 2) N 9 0.76 1.93 0.034 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.33 1.13 0.035 11. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 11 1.61 1.37 0.042 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 0.96 1.04 0.028 11. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - N 9 2.07 1.04 0.041 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 6.10 1.27 0.079 12. BD ( 2) N 8 - B 12 / 32. RY*( 3) H 3 0.57 2.48 0.035 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 1.04 1.88 0.041 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.43 1.10 0.037 12. BD ( 2) N 8 - B 12 /114. BD*( 2) N 7 - B 11 40.73 0.35 0.107 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.78 0.35 0.015 13. BD ( 1) N 9 - B 10 / 47. RY*( 2) N 7 0.76 1.93 0.034 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.33 1.13 0.035 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 7 2.07 1.04 0.041 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - B 12 1.61 1.37 0.042 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 9 0.96 1.04 0.028 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 12 6.10 1.27 0.079 14. BD ( 2) N 9 - B 10 / 40. RY*( 3) H 5 0.57 2.48 0.035 14. BD ( 2) N 9 - B 10 / 98. RY*( 3) B 12 1.04 1.88 0.041 14. BD ( 2) N 9 - B 10 /102. RY*( 7) B 12 1.43 1.10 0.037 14. BD ( 2) N 9 - B 10 /117. BD*( 2) N 8 - B 12 40.73 0.35 0.107 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.78 0.35 0.015 15. BD ( 1) N 9 - B 12 / 57. RY*( 2) N 8 0.76 1.93 0.034 15. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.33 1.13 0.035 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 2.07 1.04 0.041 15. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 9 0.96 1.04 0.028 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.61 1.37 0.042 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 6.10 1.27 0.079 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.86 14.55 0.147 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.86 14.55 0.147 16. CR ( 1) N 7 /106. BD*( 1) H 1 - N 7 0.51 14.46 0.077 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 1.03 14.69 0.110 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 1.03 14.69 0.110 17. CR ( 1) N 8 / 87. RY*( 2) B 11 1.86 14.55 0.147 17. CR ( 1) N 8 / 97. RY*( 2) B 12 1.86 14.55 0.147 17. CR ( 1) N 8 /108. BD*( 1) H 3 - N 8 0.51 14.46 0.077 17. CR ( 1) N 8 /115. BD*( 1) N 8 - B 11 1.03 14.69 0.110 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 1.03 14.69 0.110 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.86 14.55 0.147 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.86 14.55 0.147 18. CR ( 1) N 9 /110. BD*( 1) H 5 - N 9 0.51 14.46 0.077 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 1.03 14.69 0.110 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 1.03 14.69 0.110 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 7 1.17 6.95 0.081 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 9 1.17 6.95 0.081 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.17 7.17 0.112 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 12 2.17 7.17 0.112 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 7 1.17 6.95 0.081 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 1.17 6.95 0.081 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.17 7.17 0.112 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 2.17 7.17 0.112 21. CR ( 1) B 12 /108. BD*( 1) H 3 - N 8 1.17 6.95 0.081 21. CR ( 1) B 12 /110. BD*( 1) H 5 - N 9 1.17 6.95 0.081 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.17 7.17 0.112 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.17 7.17 0.112 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.58 1.53 0.088 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.97 0.74 0.114 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.58 1.53 0.088 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.97 0.74 0.114 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.58 1.53 0.088 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 1.97 0.74 0.114 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - N 7 1.98242 -0.57193 115(v),118(v),112(g),113(g) 76(v),86(v) 2. BD ( 1) H 2 - B 11 1.98393 -0.41387 112(v),116(v),46(v),56(v) 3. BD ( 1) H 3 - N 8 1.98242 -0.57193 113(v),120(v),115(g),116(g) 86(v),96(v) 4. BD ( 1) H 4 - B 12 1.98393 -0.41387 115(v),118(v),56(v),66(v) 5. BD ( 1) H 5 - N 9 1.98242 -0.57193 112(v),116(v),118(g),120(g) 76(v),96(v) 6. BD ( 1) H 6 - B 10 1.98393 -0.41387 113(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98273 -0.70614 113(g),110(v),107(v),87(v) 106(g),67(v) 8. BD ( 1) N 7 - B 11 1.98273 -0.70614 112(g),108(v),111(v),77(v) 106(g),57(v) 9. BD ( 2) N 7 - B 11 1.81789 -0.27189 119(v),82(v),78(v),114(g) 24(v) 10. BD ( 1) N 8 - B 11 1.98273 -0.70614 116(g),106(v),109(v),97(v) 108(g),47(v) 11. BD ( 1) N 8 - B 12 1.98273 -0.70614 115(g),110(v),107(v),87(v) 108(g),67(v) 12. BD ( 2) N 8 - B 12 1.81789 -0.27189 114(v),92(v),88(v),117(g) 32(v) 13. BD ( 1) N 9 - B 10 1.98273 -0.70614 120(g),106(v),109(v),97(v) 110(g),47(v) 14. BD ( 2) N 9 - B 10 1.81789 -0.27189 117(v),102(v),98(v),119(g) 40(v) 15. BD ( 1) N 9 - B 12 1.98273 -0.70614 118(g),108(v),111(v),77(v) 110(g),57(v) 16. CR ( 1) N 7 1.99933 -14.12632 77(v),87(v),112(g),113(g) 106(g) 17. CR ( 1) N 8 1.99933 -14.12632 87(v),97(v),115(g),116(g) 108(g) 18. CR ( 1) N 9 1.99933 -14.12632 77(v),97(v),118(g),120(g) 110(g) 19. CR ( 1) B 10 1.99907 -6.61326 113(v),120(v),106(v),110(v) 20. CR ( 1) B 11 1.99907 -6.61326 112(v),116(v),106(v),108(v) 21. CR ( 1) B 12 1.99907 -6.61326 115(v),118(v),108(v),110(v) 22. RY*( 1) H 1 0.00100 0.77432 23. RY*( 2) H 1 0.00031 2.43892 24. RY*( 3) H 1 0.00030 2.21180 25. RY*( 4) H 1 0.00001 2.83887 26. RY*( 1) H 2 0.00038 0.74444 27. RY*( 2) H 2 0.00001 2.95335 28. RY*( 3) H 2 0.00002 2.62913 29. RY*( 4) H 2 0.00001 2.29021 30. RY*( 1) H 3 0.00100 0.77432 31. RY*( 2) H 3 0.00031 2.43892 32. RY*( 3) H 3 0.00030 2.21180 33. RY*( 4) H 3 0.00001 2.83887 34. RY*( 1) H 4 0.00038 0.74444 35. RY*( 2) H 4 0.00001 2.95335 36. RY*( 3) H 4 0.00002 2.62913 37. RY*( 4) H 4 0.00001 2.29021 38. RY*( 1) H 5 0.00100 0.77432 39. RY*( 2) H 5 0.00031 2.43892 40. RY*( 3) H 5 0.00030 2.21180 41. RY*( 4) H 5 0.00001 2.83887 42. RY*( 1) H 6 0.00038 0.74444 43. RY*( 2) H 6 0.00002 2.46786 44. RY*( 3) H 6 0.00001 3.11462 45. RY*( 4) H 6 0.00001 2.29021 46. RY*( 1) N 7 0.00159 1.53593 47. RY*( 2) N 7 0.00148 1.22026 48. RY*( 3) N 7 0.00017 1.82099 49. RY*( 4) N 7 0.00010 1.22680 50. RY*( 5) N 7 0.00004 3.04104 51. RY*( 6) N 7 0.00004 2.01290 52. RY*( 7) N 7 0.00004 2.59070 53. RY*( 8) N 7 0.00001 3.01985 54. RY*( 9) N 7 0.00001 2.35698 55. RY*( 10) N 7 0.00000 1.53442 56. RY*( 1) N 8 0.00159 1.53593 57. RY*( 2) N 8 0.00148 1.22026 58. RY*( 3) N 8 0.00017 1.82099 59. RY*( 4) N 8 0.00010 1.22680 60. RY*( 5) N 8 0.00004 3.08871 61. RY*( 6) N 8 0.00004 2.54303 62. RY*( 7) N 8 0.00004 2.01290 63. RY*( 8) N 8 0.00001 3.01956 64. RY*( 9) N 8 0.00001 2.35727 65. RY*( 10) N 8 0.00000 1.53442 66. RY*( 1) N 9 0.00159 1.53593 67. RY*( 2) N 9 0.00148 1.22026 68. RY*( 3) N 9 0.00017 1.82099 69. RY*( 4) N 9 0.00010 1.22680 70. RY*( 5) N 9 0.00004 3.04104 71. RY*( 6) N 9 0.00004 2.01290 72. RY*( 7) N 9 0.00004 2.59070 73. RY*( 8) N 9 0.00001 3.01985 74. RY*( 9) N 9 0.00001 2.35698 75. RY*( 10) N 9 0.00000 1.53442 76. RY*( 1) B 10 0.00338 0.93969 77. RY*( 2) B 10 0.00272 0.42660 78. RY*( 3) B 10 0.00217 1.61242 79. RY*( 4) B 10 0.00078 0.83763 80. RY*( 5) B 10 0.00048 2.10814 81. RY*( 6) B 10 0.00026 2.80165 82. RY*( 7) B 10 0.00016 0.82418 83. RY*( 8) B 10 0.00000 1.16075 84. RY*( 9) B 10 0.00000 2.28993 85. RY*( 10) B 10 0.00001 1.95476 86. RY*( 1) B 11 0.00338 0.93969 87. RY*( 2) B 11 0.00272 0.42660 88. RY*( 3) B 11 0.00217 1.61242 89. RY*( 4) B 11 0.00078 0.83763 90. RY*( 5) B 11 0.00048 2.10814 91. RY*( 6) B 11 0.00026 2.80165 92. RY*( 7) B 11 0.00016 0.82418 93. RY*( 8) B 11 0.00000 2.28964 94. RY*( 9) B 11 0.00000 1.16075 95. RY*( 10) B 11 0.00001 1.95505 96. RY*( 1) B 12 0.00338 0.93969 97. RY*( 2) B 12 0.00272 0.42660 98. RY*( 3) B 12 0.00217 1.61242 99. RY*( 4) B 12 0.00078 0.83763 100. RY*( 5) B 12 0.00048 2.10814 101. RY*( 6) B 12 0.00026 2.80165 102. RY*( 7) B 12 0.00016 0.82418 103. RY*( 8) B 12 0.00000 2.28964 104. RY*( 9) B 12 0.00000 1.16075 105. RY*( 10) B 12 0.00001 1.95505 106. BD*( 1) H 1 - N 7 0.01504 0.33692 107. BD*( 1) H 2 - B 11 0.00704 0.66485 108. BD*( 1) H 3 - N 8 0.01504 0.33692 109. BD*( 1) H 4 - B 12 0.00704 0.66485 110. BD*( 1) H 5 - N 9 0.01504 0.33692 111. BD*( 1) H 6 - B 10 0.00704 0.66485 112. BD*( 1) N 7 - B 10 0.01751 0.56127 113. BD*( 1) N 7 - B 11 0.01751 0.56127 114. BD*( 2) N 7 - B 11 0.17932 0.08201 117(v),119(v),92(g),88(g) 115. BD*( 1) N 8 - B 11 0.01751 0.56127 116. BD*( 1) N 8 - B 12 0.01751 0.56127 117. BD*( 2) N 8 - B 12 0.17932 0.08201 114(v),119(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01751 0.56127 119. BD*( 2) N 9 - B 10 0.17932 0.08201 117(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 12 0.01751 0.56127 ------------------------------- Total Lewis 41.24428 ( 98.2007%) Valence non-Lewis 0.70926 ( 1.6887%) Rydberg non-Lewis 0.04646 ( 0.1106%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.062162650 0.000000000 2 1 -0.050840225 0.029352618 0.000000000 3 1 0.053834434 0.031081325 0.000000000 4 1 0.000000000 -0.058705236 0.000000000 5 1 -0.053834434 0.031081325 0.000000000 6 1 0.050840225 0.029352618 0.000000000 7 7 0.000000000 0.070701614 0.000000000 8 7 -0.061229394 -0.035350807 0.000000000 9 7 0.061229394 -0.035350807 0.000000000 10 5 -0.003931248 -0.002269707 0.000000000 11 5 0.003931248 -0.002269707 0.000000000 12 5 0.000000000 0.004539414 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070701614 RMS 0.032054412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062162650 RMS 0.023188010 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33725 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.33725 0.42118 Eigenvalues --- 0.42118 0.46461 0.46461 0.46461 0.46461 RFO step: Lambda=-6.91791385D-02 EMin= 2.28734477D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846961 RMS(Int)= 0.00021402 Iteration 2 RMS(Cart)= 0.00021829 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.25D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06216 0.00000 -0.11198 -0.11198 1.96598 R2 2.07796 0.05871 0.00000 0.10576 0.10576 2.18372 R3 2.07796 -0.06216 0.00000 -0.11198 -0.11198 1.96598 R4 2.07796 0.05871 0.00000 0.10576 0.10576 2.18372 R5 2.07796 -0.06216 0.00000 -0.11198 -0.11198 1.96598 R6 2.07796 0.05871 0.00000 0.10576 0.10576 2.18372 R7 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 R8 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 R9 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 R10 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 R11 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 R12 2.63615 0.03135 0.00000 0.04300 0.04300 2.67916 A1 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A2 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A3 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A4 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A5 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A6 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A7 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A8 2.09440 -0.00579 0.00000 -0.01465 -0.01465 2.07974 A9 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A10 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A11 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A12 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A13 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A14 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A15 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06509 A16 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A17 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A18 2.09440 -0.01157 0.00000 -0.02930 -0.02930 2.06509 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062163 0.000450 NO RMS Force 0.023188 0.000300 NO Maximum Displacement 0.171137 0.001800 NO RMS Displacement 0.048543 0.001200 NO Predicted change in Energy=-3.522157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445953 0.000000 2 1 0 -2.238817 1.292581 0.000000 3 1 0 -2.118258 -1.222977 0.000000 4 1 0 0.000000 -2.585163 0.000000 5 1 0 2.118258 -1.222977 0.000000 6 1 0 2.238817 1.292581 0.000000 7 7 0 0.000000 1.405603 0.000000 8 7 0 -1.217288 -0.702801 0.000000 9 7 0 1.217288 -0.702801 0.000000 10 5 0 1.238060 0.714794 0.000000 11 5 0 -1.238060 0.714794 0.000000 12 5 0 0.000000 -1.429589 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518445 0.000000 3 H 4.236516 2.518445 0.000000 4 H 5.031116 4.477633 2.518445 0.000000 5 H 4.236516 5.031116 4.236516 2.518445 0.000000 6 H 2.518445 4.477633 5.031116 4.477633 2.518445 7 N 1.040351 2.241668 3.375862 3.990766 3.375862 8 N 3.375862 2.241668 1.040351 2.241668 3.375862 9 N 3.375862 3.990766 3.375862 2.241668 1.040351 10 B 2.128310 3.524558 3.875542 3.524558 2.128310 11 B 2.128310 1.155574 2.128310 3.524558 3.875542 12 B 3.875542 3.524558 2.128310 1.155574 2.128310 6 7 8 9 10 6 H 0.000000 7 N 2.241668 0.000000 8 N 3.990766 2.434576 0.000000 9 N 2.241668 2.434576 2.434576 0.000000 10 B 1.155574 1.417748 2.835191 1.417748 0.000000 11 B 3.524558 1.417748 1.417748 2.835191 2.476120 12 B 3.524558 2.835191 1.417748 1.417748 2.476120 11 12 11 B 0.000000 12 B 2.476120 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=D03H [3C2(H1N1.B1H1)] New FWG=D03H [3C2(H1B1.N1H1)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.445953 0.000000 2 1 0 -2.238817 1.292581 0.000000 3 1 0 -2.118258 -1.222977 0.000000 4 1 0 0.000000 -2.585163 0.000000 5 1 0 2.118258 -1.222977 0.000000 6 1 0 2.238817 1.292581 0.000000 7 7 0 0.000000 1.405603 0.000000 8 7 0 -1.217288 -0.702801 0.000000 9 7 0 1.217288 -0.702801 0.000000 10 5 0 1.238060 0.714794 0.000000 11 5 0 -1.238060 0.714794 0.000000 12 5 0 0.000000 -1.429589 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537908 5.3537908 2.6768954 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1116154798 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.47D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.866025 0.000000 0.000000 0.500000 Ang= 60.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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 symmetry-blocked form, NReq=33473238. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 6651464 trying DSYEV. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 6651464 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 6651464 trying DSYEV. DSYEVD-2 returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 6651464 trying DSYEV. SCF Done: E(RB3LYP) = -242.678814185 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.025498435 0.000000000 2 1 -0.018289775 0.010559606 0.000000000 3 1 0.022082293 0.012749218 0.000000000 4 1 0.000000000 -0.021119213 0.000000000 5 1 -0.022082293 0.012749218 0.000000000 6 1 0.018289775 0.010559606 0.000000000 7 7 0.000000000 0.026960702 0.000000000 8 7 -0.023348653 -0.013480351 0.000000000 9 7 0.023348653 -0.013480351 0.000000000 10 5 -0.001275662 -0.000736504 0.000000000 11 5 0.001275662 -0.000736504 0.000000000 12 5 0.000000000 0.001473008 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026960702 RMS 0.012333020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025498435 RMS 0.008769495 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22175 0.32684 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.34816 0.42232 Eigenvalues --- 0.42232 0.46461 0.46461 0.46461 0.46942 RFO step: Lambda=-1.64844007D-04 EMin= 2.28734477D-02 Quartic linear search produced a step of 0.59789. Iteration 1 RMS(Cart)= 0.02884323 RMS(Int)= 0.00007185 Iteration 2 RMS(Cart)= 0.00007800 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.64D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96598 -0.02550 -0.06696 -0.00935 -0.07631 1.88967 R2 2.18372 0.02112 0.06323 -0.00519 0.05804 2.24176 R3 1.96598 -0.02550 -0.06696 -0.00935 -0.07631 1.88967 R4 2.18372 0.02112 0.06323 -0.00519 0.05804 2.24176 R5 1.96598 -0.02550 -0.06696 -0.00935 -0.07631 1.88967 R6 2.18372 0.02112 0.06323 -0.00519 0.05804 2.24176 R7 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 R8 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 R9 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 R10 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 R11 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 R12 2.67916 0.01063 0.02571 -0.00411 0.02161 2.70076 A1 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A2 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A3 2.12370 0.00455 0.01752 0.00105 0.01857 2.14227 A4 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A5 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A6 2.12370 0.00455 0.01752 0.00105 0.01857 2.14227 A7 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A8 2.07974 -0.00227 -0.00876 -0.00052 -0.00929 2.07046 A9 2.12370 0.00455 0.01752 0.00105 0.01857 2.14227 A10 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A11 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A12 2.06509 -0.00455 -0.01752 -0.00105 -0.01857 2.04652 A13 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A14 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A15 2.06509 -0.00455 -0.01752 -0.00105 -0.01857 2.04652 A16 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A17 2.10905 0.00227 0.00876 0.00052 0.00929 2.11833 A18 2.06509 -0.00455 -0.01752 -0.00105 -0.01857 2.04652 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025498 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.093822 0.001800 NO RMS Displacement 0.028870 0.001200 NO Predicted change in Energy=-5.951022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.408992 0.000000 2 1 0 -2.281813 1.317406 0.000000 3 1 0 -2.086248 -1.204496 0.000000 4 1 0 0.000000 -2.634811 0.000000 5 1 0 2.086248 -1.204496 0.000000 6 1 0 2.281813 1.317406 0.000000 7 7 0 0.000000 1.409023 0.000000 8 7 0 -1.220250 -0.704511 0.000000 9 7 0 1.220250 -0.704511 0.000000 10 5 0 1.254457 0.724261 0.000000 11 5 0 -1.254457 0.724261 0.000000 12 5 0 0.000000 -1.448522 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529473 0.000000 3 H 4.172496 2.529473 0.000000 4 H 5.043803 4.563627 2.529473 0.000000 5 H 4.172496 5.043803 4.172496 2.529473 0.000000 6 H 2.529473 4.563627 5.043803 4.563627 2.529473 7 N 0.999969 2.283652 3.344086 4.043834 3.344086 8 N 3.344086 2.283652 0.999969 2.283652 3.344086 9 N 3.344086 4.043834 3.344086 2.283652 0.999969 10 B 2.100471 3.585670 3.857514 3.585670 2.100471 11 B 2.100471 1.186289 2.100471 3.585670 3.857514 12 B 3.857514 3.585670 2.100471 1.186289 2.100471 6 7 8 9 10 6 H 0.000000 7 N 2.283652 0.000000 8 N 4.043834 2.440499 0.000000 9 N 2.283652 2.440499 2.440499 0.000000 10 B 1.186289 1.429182 2.857545 1.429182 0.000000 11 B 3.585670 1.429182 1.429182 2.857545 2.508913 12 B 3.585670 2.857545 1.429182 1.429182 2.508913 11 12 11 B 0.000000 12 B 2.508913 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.408992 0.000000 2 1 0 -2.281813 1.317406 0.000000 3 1 0 -2.086248 -1.204496 0.000000 4 1 0 0.000000 -2.634811 0.000000 5 1 0 2.086248 -1.204496 0.000000 6 1 0 2.281813 1.317406 0.000000 7 7 0 0.000000 1.409023 0.000000 8 7 0 -1.220250 -0.704511 0.000000 9 7 0 1.220250 -0.704511 0.000000 10 5 0 1.254457 0.724261 0.000000 11 5 0 -1.254457 0.724261 0.000000 12 5 0 0.000000 -1.448522 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2853381 5.2853381 2.6426690 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1658648574 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.81D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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 symmetry-blocked form, NReq=33473238. 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) = -242.684220359 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.008903620 0.000000000 2 1 -0.003718367 0.002146800 0.000000000 3 1 -0.007710761 -0.004451810 0.000000000 4 1 0.000000000 -0.004293600 0.000000000 5 1 0.007710761 -0.004451810 0.000000000 6 1 0.003718367 0.002146800 0.000000000 7 7 0.000000000 -0.008265851 0.000000000 8 7 0.007158437 0.004132926 0.000000000 9 7 -0.007158437 0.004132926 0.000000000 10 5 -0.002218620 -0.001280921 0.000000000 11 5 0.002218620 -0.001280921 0.000000000 12 5 0.000000000 0.002561841 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008903620 RMS 0.003792501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008903620 RMS 0.002365867 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.41D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4894D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21825 0.22000 0.22000 0.29897 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42287 0.42287 Eigenvalues --- 0.43422 0.46108 0.46461 0.46461 0.46461 RFO step: Lambda=-6.82702056D-04 EMin= 2.28734477D-02 Quartic linear search produced a step of -0.08128. Iteration 1 RMS(Cart)= 0.00721957 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.50D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88967 0.00890 0.00620 0.01410 0.02030 1.90997 R2 2.24176 0.00429 -0.00472 0.01991 0.01519 2.25695 R3 1.88967 0.00890 0.00620 0.01410 0.02030 1.90997 R4 2.24176 0.00429 -0.00472 0.01991 0.01519 2.25695 R5 1.88967 0.00890 0.00620 0.01410 0.02030 1.90997 R6 2.24176 0.00429 -0.00472 0.01991 0.01519 2.25695 R7 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 R8 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 R9 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 R10 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 R11 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 R12 2.70076 0.00119 -0.00176 0.00536 0.00361 2.70437 A1 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A2 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A3 2.14227 0.00026 -0.00151 0.00377 0.00226 2.14453 A4 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A5 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A6 2.14227 0.00026 -0.00151 0.00377 0.00226 2.14453 A7 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A8 2.07046 -0.00013 0.00075 -0.00188 -0.00113 2.06933 A9 2.14227 0.00026 -0.00151 0.00377 0.00226 2.14453 A10 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A11 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A12 2.04652 -0.00026 0.00151 -0.00377 -0.00226 2.04426 A13 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A14 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A15 2.04652 -0.00026 0.00151 -0.00377 -0.00226 2.04426 A16 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A17 2.11833 0.00013 -0.00075 0.00188 0.00113 2.11946 A18 2.04652 -0.00026 0.00151 -0.00377 -0.00226 2.04426 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008904 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.022022 0.001800 NO RMS Displacement 0.007219 0.001200 NO Predicted change in Energy=-3.861335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420645 0.000000 2 1 0 -2.291223 1.322838 0.000000 3 1 0 -2.096340 -1.210323 0.000000 4 1 0 0.000000 -2.645676 0.000000 5 1 0 2.096340 -1.210323 0.000000 6 1 0 2.291223 1.322838 0.000000 7 7 0 0.000000 1.409934 0.000000 8 7 0 -1.221038 -0.704967 0.000000 9 7 0 1.221038 -0.704967 0.000000 10 5 0 1.256905 0.725674 0.000000 11 5 0 -1.256905 0.725674 0.000000 12 5 0 0.000000 -1.451349 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540646 0.000000 3 H 4.192681 2.540646 0.000000 4 H 5.066321 4.582445 2.540646 0.000000 5 H 4.192681 5.066321 4.192681 2.540646 0.000000 6 H 2.540646 4.582445 5.066321 4.582445 2.540646 7 N 1.010712 2.292878 3.355650 4.055610 3.355650 8 N 3.355650 2.292878 1.010712 2.292878 3.355650 9 N 3.355650 4.055610 3.355650 2.292878 1.010712 10 B 2.110151 3.598029 3.871994 3.598029 2.110151 11 B 2.110151 1.194327 2.110151 3.598029 3.871994 12 B 3.871994 3.598029 2.110151 1.194327 2.110151 6 7 8 9 10 6 H 0.000000 7 N 2.292878 0.000000 8 N 4.055610 2.442076 0.000000 9 N 2.292878 2.442076 2.442076 0.000000 10 B 1.194327 1.431091 2.861282 1.431091 0.000000 11 B 3.598029 1.431091 1.431091 2.861282 2.513810 12 B 3.598029 2.861282 1.431091 1.431091 2.513810 11 12 11 B 0.000000 12 B 2.513810 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.420645 0.000000 2 1 0 -2.291223 1.322838 0.000000 3 1 0 -2.096340 -1.210323 0.000000 4 1 0 0.000000 -2.645676 0.000000 5 1 0 2.096340 -1.210323 0.000000 6 1 0 2.291223 1.322838 0.000000 7 7 0 0.000000 1.409934 0.000000 8 7 0 -1.221038 -0.704967 0.000000 9 7 0 1.221038 -0.704967 0.000000 10 5 0 1.256905 0.725674 0.000000 11 5 0 -1.256905 0.725674 0.000000 12 5 0 0.000000 -1.451349 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654522 5.2654522 2.6327261 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6843948349 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.88D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) 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 symmetry-blocked form, NReq=33473238. 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) = -242.684577729 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000899884 0.000000000 2 1 -0.000316979 0.000183008 0.000000000 3 1 0.000779322 0.000449942 0.000000000 4 1 0.000000000 -0.000366015 0.000000000 5 1 -0.000779322 0.000449942 0.000000000 6 1 0.000316979 0.000183008 0.000000000 7 7 0.000000000 0.000465540 0.000000000 8 7 -0.000403170 -0.000232770 0.000000000 9 7 0.000403170 -0.000232770 0.000000000 10 5 -0.000624313 -0.000360447 0.000000000 11 5 0.000624313 -0.000360447 0.000000000 12 5 0.000000000 0.000720895 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899884 RMS 0.000374185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899884 RMS 0.000264230 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.57D-04 DEPred=-3.86D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2320D-01 1.3591D-01 Trust test= 9.26D-01 RLast= 4.53D-02 DXMaxT set to 5.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21594 0.22000 0.22000 0.27752 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42296 0.42296 Eigenvalues --- 0.46324 0.46461 0.46461 0.46461 0.49230 RFO step: Lambda=-5.43307679D-06 EMin= 2.28734477D-02 Quartic linear search produced a step of -0.05814. Iteration 1 RMS(Cart)= 0.00069635 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.64D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90997 -0.00090 -0.00118 -0.00065 -0.00183 1.90814 R2 2.25695 0.00037 -0.00088 0.00206 0.00117 2.25812 R3 1.90997 -0.00090 -0.00118 -0.00065 -0.00183 1.90814 R4 2.25695 0.00037 -0.00088 0.00206 0.00117 2.25812 R5 1.90997 -0.00090 -0.00118 -0.00065 -0.00183 1.90814 R6 2.25695 0.00037 -0.00088 0.00206 0.00117 2.25812 R7 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R8 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R9 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R10 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R11 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R12 2.70437 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 A1 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A2 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A3 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A4 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A5 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A6 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A7 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A8 2.06933 -0.00001 0.00007 -0.00011 -0.00005 2.06928 A9 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A10 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A11 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A12 2.04426 -0.00003 0.00013 -0.00022 -0.00009 2.04417 A13 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A14 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A15 2.04426 -0.00003 0.00013 -0.00022 -0.00009 2.04417 A16 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A17 2.11946 0.00001 -0.00007 0.00011 0.00005 2.11951 A18 2.04426 -0.00003 0.00013 -0.00022 -0.00009 2.04417 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.002692 0.001800 NO RMS Displacement 0.000696 0.001200 YES Predicted change in Energy=-4.046403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190213 2.540160 0.000000 4 H 5.065125 4.582840 2.540160 0.000000 5 H 4.190213 5.065125 4.190213 2.540160 0.000000 6 H 2.540160 4.582840 5.065125 4.582840 2.540160 7 N 1.009744 2.293053 3.353966 4.055381 3.353966 8 N 3.353966 2.293053 1.009744 2.293053 3.353966 9 N 3.353966 4.055381 3.353966 2.293053 1.009744 10 B 2.108962 3.597939 3.870176 3.597939 2.108962 11 B 2.108962 1.194948 2.108962 3.597939 3.870176 12 B 3.870176 3.597939 2.108962 1.194948 2.108962 6 7 8 9 10 6 H 0.000000 7 N 2.293053 0.000000 8 N 4.055381 2.441285 0.000000 9 N 2.293053 2.441285 2.441285 0.000000 10 B 1.194948 1.430667 2.860432 1.430667 0.000000 11 B 3.597939 1.430667 1.430667 2.860432 2.513129 12 B 3.597939 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684433 5.2684433 2.6342216 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7433899873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?A) (?A) (?B) (?B) 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) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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. SCF Done: E(RB3LYP) = -242.684582200 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000033931 0.000000000 2 1 -0.000074558 0.000043046 0.000000000 3 1 0.000029385 0.000016965 0.000000000 4 1 0.000000000 -0.000086092 0.000000000 5 1 -0.000029385 0.000016965 0.000000000 6 1 0.000074558 0.000043046 0.000000000 7 7 0.000000000 0.000015668 0.000000000 8 7 -0.000013569 -0.000007834 0.000000000 9 7 0.000013569 -0.000007834 0.000000000 10 5 -0.000175119 -0.000101105 0.000000000 11 5 0.000175119 -0.000101105 0.000000000 12 5 0.000000000 0.000202210 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202210 RMS 0.000064354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086092 RMS 0.000032910 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.47D-06 DEPred=-4.05D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2320D-01 1.2755D-02 Trust test= 1.10D+00 RLast= 4.25D-03 DXMaxT set to 5.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21775 0.22000 0.22000 0.25904 0.33725 Eigenvalues --- 0.33725 0.33725 0.33725 0.42294 0.42294 Eigenvalues --- 0.43456 0.46461 0.46461 0.46461 0.49719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03685190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10825 -0.10825 Iteration 1 RMS(Cart)= 0.00007485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.64D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R2 2.25812 0.00009 0.00013 0.00021 0.00033 2.25846 R3 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R4 2.25812 0.00009 0.00013 0.00021 0.00033 2.25846 R5 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R6 2.25812 0.00009 0.00013 0.00021 0.00033 2.25846 R7 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 A1 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A2 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A3 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A4 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A5 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A6 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A7 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A8 2.06928 0.00001 0.00000 0.00006 0.00006 2.06934 A9 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A10 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A11 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A12 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A13 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A14 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A15 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A16 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A17 2.11951 -0.00001 0.00000 -0.00006 -0.00006 2.11945 A18 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.359581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(1,7,10) 118.5612 -DE/DX = 0.0 ! ! A2 A(1,7,11) 118.5612 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8775 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5612 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5612 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8775 -DE/DX = 0.0 ! ! A7 A(5,9,10) 118.5612 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5612 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8775 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4388 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4388 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1225 -DE/DX = 0.0 ! ! A13 A(2,11,7) 121.4388 -DE/DX = 0.0 ! ! A14 A(2,11,8) 121.4388 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1225 -DE/DX = 0.0 ! ! A16 A(4,12,8) 121.4388 -DE/DX = 0.0 ! ! A17 A(4,12,9) 121.4388 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1225 -DE/DX = 0.0 ! ! D1 D(1,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(1,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,7,11,2) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,2) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,2) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(5,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(5,9,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(5,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,4) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190213 2.540160 0.000000 4 H 5.065125 4.582840 2.540160 0.000000 5 H 4.190213 5.065125 4.190213 2.540160 0.000000 6 H 2.540160 4.582840 5.065125 4.582840 2.540160 7 N 1.009744 2.293053 3.353966 4.055381 3.353966 8 N 3.353966 2.293053 1.009744 2.293053 3.353966 9 N 3.353966 4.055381 3.353966 2.293053 1.009744 10 B 2.108962 3.597939 3.870176 3.597939 2.108962 11 B 2.108962 1.194948 2.108962 3.597939 3.870176 12 B 3.870176 3.597939 2.108962 1.194948 2.108962 6 7 8 9 10 6 H 0.000000 7 N 2.293053 0.000000 8 N 4.055381 2.441285 0.000000 9 N 2.293053 2.441285 2.441285 0.000000 10 B 1.194948 1.430667 2.860432 1.430667 0.000000 11 B 3.597939 1.430667 1.430667 2.860432 2.513129 12 B 3.597939 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684433 5.2684433 2.6342216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38648 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 2 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 3 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 9 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 17 2S 0.00000 0.00000 0.00006 0.00411 0.00000 18 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 19 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 22 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 27 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 28 3PX -0.00001 0.00001 0.00002 0.00001 -0.00010 29 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00857 0.00000 37 3PX 0.00003 0.00000 0.00000 0.00000 -0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY -0.00003 0.00000 0.00000 0.00000 -0.00035 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 0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 48 2PX -0.00028 0.00016 -0.00021 0.00033 -0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00857 -0.00102 52 3PX 0.00009 -0.00004 -0.00009 -0.00426 -0.00020 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY 0.00010 -0.00007 0.00005 -0.00018 0.00002 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 -0.70187 -0.40522 0.57308 -0.00007 -0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 63 2PX -0.00028 -0.00016 0.00021 -0.00033 -0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 -0.00857 0.00102 67 3PX 0.00009 0.00004 0.00009 0.00426 -0.00020 68 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00171 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 71 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 72 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 73 4XY 0.00010 0.00007 -0.00005 0.00018 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 77 2S -0.00010 0.00006 0.00022 0.03277 0.03997 78 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 79 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 82 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 83 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 86 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 87 4ZZ 0.00004 -0.00002 -0.00006 -0.00588 -0.00726 88 4XY 0.00000 -0.00013 -0.00009 0.00022 -0.00025 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 B 1S 0.00000 0.00000 0.00001 0.57325 -0.70198 92 2S 0.00010 0.00006 0.00022 0.03277 -0.03997 93 2PX 0.00001 0.00028 0.00025 0.00139 -0.00105 94 2PY -0.00028 0.00032 -0.00015 -0.00080 0.00054 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00041 -0.00024 -0.00054 -0.00460 0.00844 97 3PX -0.00002 -0.00022 -0.00007 0.00490 0.00198 98 3PY 0.00022 -0.00023 0.00004 -0.00283 -0.00169 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00002 0.00019 0.00011 -0.00456 0.00672 101 4YY 0.00021 -0.00008 0.00021 -0.00478 0.00603 102 4ZZ -0.00004 -0.00002 -0.00006 -0.00588 0.00726 103 4XY 0.00000 0.00013 0.00009 -0.00022 -0.00025 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00001 0.57325 0.00000 107 2S 0.00000 -0.00012 0.00022 0.03277 0.00000 108 2PX -0.00048 0.00000 0.00000 0.00000 -0.00011 109 2PY 0.00000 -0.00017 0.00029 0.00160 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00048 -0.00054 -0.00460 0.00000 112 3PX 0.00036 0.00000 0.00000 0.00000 -0.00094 113 3PY 0.00000 0.00015 -0.00008 0.00566 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 -0.00018 0.00025 -0.00489 0.00000 116 4YY 0.00000 -0.00004 0.00007 -0.00446 0.00000 117 4ZZ 0.00000 0.00005 -0.00006 -0.00588 0.00000 118 4XY -0.00023 0.00000 0.00000 0.00000 0.00044 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 -0.55131 1 1 H 1S -0.00003 0.07131 0.00000 0.13497 0.15888 2 2S -0.00046 0.00671 0.00000 0.02810 0.08547 3 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 4 3PY 0.00024 -0.00944 0.00000 -0.01722 -0.00834 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00030 0.01312 0.01184 0.00683 0.01442 7 2S 0.00018 -0.00099 -0.00175 -0.00101 0.00445 8 3PX -0.00011 0.00156 0.00117 0.00165 0.00190 9 3PY -0.00003 -0.00090 -0.00165 0.00074 -0.00110 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.07131 0.11689 -0.06748 0.15888 12 2S 0.00023 0.00671 0.02434 -0.01405 0.08547 13 3PX 0.00034 0.00817 0.01290 -0.00747 0.00723 14 3PY -0.00036 0.00472 0.00747 -0.00428 0.00417 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00059 0.01312 0.00000 -0.01367 0.01442 17 2S -0.00036 -0.00099 0.00000 0.00202 0.00445 18 3PX 0.00000 0.00000 -0.00170 0.00000 0.00000 19 3PY 0.00017 0.00180 0.00000 -0.00212 0.00219 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00001 0.07131 -0.11689 -0.06748 0.15888 22 2S 0.00023 0.00671 -0.02434 -0.01405 0.08547 23 3PX -0.00034 -0.00817 0.01290 0.00747 -0.00723 24 3PY -0.00036 0.00472 -0.00747 -0.00428 0.00417 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00030 0.01312 -0.01184 0.00683 0.01442 27 2S 0.00018 -0.00099 0.00175 -0.00101 0.00445 28 3PX 0.00011 -0.00156 0.00117 -0.00165 -0.00190 29 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00028 -0.11422 0.00000 -0.17108 -0.01436 32 2S 0.00015 0.23216 0.00000 0.35096 0.02938 33 2PX 0.00000 0.00000 -0.01843 0.00000 0.00000 34 2PY 0.00013 -0.01631 0.00000 0.03453 0.26457 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00118 0.23342 0.00000 0.35562 0.06454 37 3PX 0.00000 0.00000 -0.01459 0.00000 0.00000 38 3PY -0.00079 -0.00790 0.00000 0.01226 0.10386 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00023 -0.00063 0.00000 -0.00328 -0.00526 41 4YY 0.00048 -0.00033 0.00000 -0.00504 0.00395 42 4ZZ -0.00005 -0.00792 0.00000 -0.01181 -0.00295 43 4XY 0.00000 0.00000 0.00368 0.00000 0.00000 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 -0.00014 -0.11422 -0.14816 0.08554 -0.01436 47 2S -0.00007 0.23216 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0.80676 35 2PZ 0.86381 36 3S 0.79864 37 3PX 0.33531 38 3PY 0.35005 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86381 51 3S 0.79864 52 3PX 0.34637 53 3PY 0.33899 54 3PZ 0.68628 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86381 66 3S 0.79864 67 3PX 0.34637 68 3PY 0.33899 69 3PZ 0.68628 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61131 80 2PZ 0.25164 81 3S 0.24549 82 3PX 0.09912 83 3PY 0.05926 84 3PZ 0.16726 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63447 94 2PY 0.61131 95 2PZ 0.25164 96 3S 0.24549 97 3PX 0.09912 98 3PY 0.05926 99 3PZ 0.16726 100 4XX 0.02597 101 4YY 0.02927 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.59973 109 2PY 0.64605 110 2PZ 0.25164 111 3S 0.24549 112 3PX 0.03932 113 3PY 0.11906 114 3PZ 0.16726 115 4XX 0.02927 116 4YY 0.02267 117 4ZZ -0.02133 118 4XY 0.03307 119 4XZ 0.01631 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455292 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779576 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455292 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779576 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455292 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779576 7 N 0.356183 -0.037326 0.002242 -0.000062 0.002242 -0.037326 8 N 0.002242 -0.037326 0.356183 -0.037326 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037326 0.356183 -0.037326 10 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383120 11 B -0.030040 0.383120 -0.030040 0.002907 0.000832 0.002907 12 B 0.000832 0.002907 -0.030040 0.383120 -0.030040 0.002907 7 8 9 10 11 12 1 H 0.356183 0.002242 0.002242 -0.030040 -0.030040 0.000832 2 H -0.037326 -0.037326 -0.000062 0.002907 0.383120 0.002907 3 H 0.002242 0.356183 0.002242 0.000832 -0.030040 -0.030040 4 H -0.000062 -0.037326 -0.037326 0.002907 0.002907 0.383120 5 H 0.002242 0.002242 0.356183 -0.030040 0.000832 -0.030040 6 H -0.037326 -0.000062 -0.037326 0.383120 0.002907 0.002907 7 N 6.335082 -0.026636 -0.026636 0.460180 0.460180 -0.017042 8 N -0.026636 6.335082 -0.026636 -0.017042 0.460180 0.460180 9 N -0.026636 -0.026636 6.335082 0.460180 -0.017042 0.460180 10 B 0.460180 -0.017042 0.460180 3.477656 -0.009038 -0.009038 11 B 0.460180 0.460180 -0.017042 -0.009038 3.477656 -0.009038 12 B -0.017042 0.460180 0.460180 -0.009038 -0.009038 3.477656 Mulliken charges: 1 1 H 0.250385 2 H -0.086720 3 H 0.250385 4 H -0.086720 5 H 0.250385 6 H -0.086720 7 N -0.471081 8 N -0.471081 9 N -0.471081 10 B 0.307416 11 B 0.307416 12 B 0.307416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220697 8 N -0.220697 9 N -0.220697 10 B 0.220697 11 B 0.220697 12 B 0.220697 Electronic spatial extent (au): = 476.2613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2435 YY= -33.2435 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8722 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433899873D+02 E-N=-9.594891780724D+02 KE= 2.403796599905D+02 Symmetry A1 KE= 1.512549714425D+02 Symmetry A2 KE= 2.950890070420D+00 Symmetry B1 KE= 8.093662397107D+01 Symmetry B2 KE= 5.237174506534D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315462 21.954831 2 O -14.315462 21.954831 3 O -14.315459 21.954763 4 O -6.746798 10.796649 5 O -6.746790 10.794925 6 O -6.746790 10.794925 7 O -0.888513 1.824993 8 O -0.835121 1.979206 9 O -0.835121 1.979206 10 O -0.551315 1.276480 11 O -0.524545 1.473072 12 O -0.524545 1.473072 13 O -0.433998 1.481273 14 O -0.433998 1.481273 15 O -0.431975 1.596574 16 O -0.386483 0.902862 17 O -0.361295 1.143142 18 O -0.319944 1.188430 19 O -0.319944 1.188430 20 O -0.275904 1.475445 21 O -0.275904 1.475445 22 V 0.024221 1.052966 23 V 0.024221 1.052966 24 V 0.089528 1.039913 25 V 0.118243 1.085613 26 V 0.118243 1.085613 27 V 0.124977 1.392545 28 V 0.169043 1.092050 29 V 0.196429 1.111773 30 V 0.196429 1.111773 31 V 0.242524 0.752734 32 V 0.271825 1.069780 33 V 0.271825 1.069780 34 V 0.287085 1.027262 35 V 0.345621 1.607853 36 V 0.345621 1.607853 37 V 0.421098 1.588640 38 V 0.454979 1.253658 39 V 0.454979 1.253658 40 V 0.479130 1.517011 41 V 0.479130 1.517011 42 V 0.500852 1.391428 43 V 0.553035 2.133056 44 V 0.553035 2.133056 45 V 0.636780 3.007519 46 V 0.670106 2.913809 47 V 0.763918 2.073260 48 V 0.763918 2.073260 49 V 0.790192 2.857754 50 V 0.790192 2.857754 51 V 0.838021 2.552433 52 V 0.838021 2.552433 53 V 0.874274 1.928223 54 V 0.880283 2.876414 55 V 0.884992 2.845319 56 V 0.889112 2.602053 57 V 0.889112 2.602053 58 V 1.020904 2.261558 59 V 1.072199 2.407041 60 V 1.072199 2.407041 61 V 1.093474 2.039156 62 V 1.110837 2.632461 63 V 1.129030 2.032555 64 V 1.209581 2.101118 65 V 1.209581 2.101118 66 V 1.247120 2.313098 67 V 1.247120 2.313098 68 V 1.308549 2.291384 69 V 1.308549 2.291384 70 V 1.310367 2.176764 71 V 1.421695 2.745415 72 V 1.421695 2.745415 73 V 1.498523 2.514551 74 V 1.662690 3.325422 75 V 1.744719 3.159482 76 V 1.744719 3.159482 77 V 1.802647 3.023643 78 V 1.802647 3.023643 79 V 1.847955 2.817966 80 V 1.847955 2.817966 81 V 1.913983 2.886403 82 V 1.932776 3.310383 83 V 1.932776 3.310383 84 V 1.989080 3.270347 85 V 2.148717 3.311198 86 V 2.148717 3.311198 87 V 2.299224 3.603818 88 V 2.325151 3.124072 89 V 2.330699 3.547972 90 V 2.330699 3.547972 91 V 2.347307 3.141224 92 V 2.347307 3.141224 93 V 2.356564 3.796377 94 V 2.376934 3.711609 95 V 2.376934 3.711609 96 V 2.441120 3.419807 97 V 2.472449 3.627355 98 V 2.496164 3.783984 99 V 2.496164 3.783984 100 V 2.598351 3.553891 101 V 2.598351 3.553891 102 V 2.711191 4.140390 103 V 2.711191 4.140390 104 V 2.735251 3.729299 105 V 2.900515 4.501356 106 V 2.900515 4.501356 107 V 2.901298 4.661295 108 V 3.113262 4.563999 109 V 3.148191 4.609113 110 V 3.148191 4.609113 111 V 3.152355 5.005704 112 V 3.442171 5.692343 113 V 3.442171 5.692343 114 V 3.565727 6.696946 115 V 3.629129 7.638139 116 V 3.629129 7.638139 117 V 4.020297 7.867255 118 V 4.166187 9.795214 119 V 4.166187 9.795214 120 V 4.313042 8.870861 Total kinetic energy from orbitals= 2.403796599905D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq/opt Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51064 4 H 1 py Ryd( 2p) 0.00053 3.09277 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.00999 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00032 2.82229 9 H 2 py Ryd( 2p) 0.00011 2.54042 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16528 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00049 2.94724 14 H 3 py Ryd( 2p) 0.00040 2.65617 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.00999 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00001 2.39948 19 H 4 py Ryd( 2p) 0.00042 2.96323 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.94724 24 H 5 py Ryd( 2p) 0.00040 2.65617 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.00999 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00032 2.82229 29 H 6 py Ryd( 2p) 0.00011 2.54042 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 1.59058 34 N 7 S Ryd( 4S) 0.00002 3.78968 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15452 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28104 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54161 42 N 7 dxz Ryd( 3d) 0.00004 1.98331 43 N 7 dyz Ryd( 3d) 0.00007 1.94398 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73150 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59058 49 N 8 S Ryd( 4S) 0.00002 3.78968 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24941 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62705 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68403 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97348 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58908 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59058 64 N 9 S Ryd( 4S) 0.00002 3.78968 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24941 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62705 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68403 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97348 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58908 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77019 79 B 10 S Ryd( 4S) 0.00018 3.14031 80 B 10 px Val( 2p) 0.68983 0.19762 81 B 10 px Ryd( 3p) 0.00365 0.57870 82 B 10 py Val( 2p) 0.54927 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49238 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08652 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 0.77019 94 B 11 S Ryd( 4S) 0.00018 3.14031 95 B 11 px Val( 2p) 0.68983 0.19762 96 B 11 px Ryd( 3p) 0.00365 0.57870 97 B 11 py Val( 2p) 0.54927 0.19360 98 B 11 py Ryd( 3p) 0.00446 0.49238 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00150 2.20027 102 B 11 dxz Ryd( 3d) 0.00072 1.52590 103 B 11 dyz Ryd( 3d) 0.00102 1.56178 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08652 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77019 109 B 12 S Ryd( 4S) 0.00018 3.14031 110 B 12 px Val( 2p) 0.47899 0.19160 111 B 12 px Ryd( 3p) 0.00486 0.44922 112 B 12 py Val( 2p) 0.76011 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62186 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00190 2.02964 117 B 12 dxz Ryd( 3d) 0.00117 1.57972 118 B 12 dyz Ryd( 3d) 0.00057 1.50796 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25714 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01521 4.25303 B 11 0.74697 1.99917 2.23865 0.01521 4.25303 B 12 0.74697 1.99917 2.23865 0.01521 4.25303 ======================================================================= * 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 7 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -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 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 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 0.0000 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 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 5. (1.98495) BD ( 1) H 5 - N 9 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 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 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (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 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 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 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 9. (1.82090) BD ( 2) N 7 - B 11 ( 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 -0.0005 -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 0.0573 0.0220 0.0000 0.0000 10. (1.98438) BD ( 1) N 8 - B 11 ( 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.98438) BD ( 1) N 8 - B 12 ( 76.47%) 0.8745* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 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 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 0.0206 12. (1.82090) BD ( 2) N 8 - B 12 ( 88.21%) 0.9392* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0042 0.0019 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 -0.0477 0.0386 0.0000 0.0000 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -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 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.82090) BD ( 2) N 9 - B 10 ( 88.21%) 0.9392* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0037 0.0027 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 -0.0096 -0.0606 0.0000 0.0000 15. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 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 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 16. (1.99943) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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 1.0000 0.0000 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 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 -0.1036 -0.0598 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 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.90( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -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 0.1036 -0.0598 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 0.5000 0.8660 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.90( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -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 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -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( 0.11%)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( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -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 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0162 0.0000 -0.4913 0.8695 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5335 -0.2867 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( 36.81%)d 1.72( 63.19%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 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 0.0349 0.7744 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0000 -0.0476 0.0162 0.0000 0.5074 0.8602 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 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 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 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5151 -0.3186 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( 36.81%)d 1.72( 63.19%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 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 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 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 -0.0162 0.0000 0.9987 -0.0093 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 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 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 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.0184 0.6054 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)p 0.57( 14.95%)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 7 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 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 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 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 0.0000 -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 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 110. (0.01234) BD*( 1) H 5 - N 9 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 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 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 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 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (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 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -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 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 114. (0.17642) BD*( 2) N 7 - B 11 ( 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 0.0005 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 -0.0573 -0.0220 0.0000 0.0000 115. (0.01539) BD*( 1) N 8 - B 11 ( 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 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.01539) BD*( 1) N 8 - B 12 ( 23.53%) 0.4851* N 8 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -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 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -0.0206 117. (0.17642) BD*( 2) N 8 - B 12 ( 11.79%) 0.3433* N 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0042 -0.0019 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 0.0477 -0.0386 0.0000 0.0000 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 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 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 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.17642) BD*( 2) N 9 - B 10 ( 11.79%) 0.3433* N 9 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 0.0037 -0.0027 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 0.0096 0.0606 0.0000 0.0000 120. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -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 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) N 7 - B 10 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 1) N 7 - B 11 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 9. BD ( 2) N 7 - B 11 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) N 8 - B 11 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 1) N 8 - B 12 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 12. BD ( 2) N 8 - B 12 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) N 9 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 2) N 9 - B 10 90.0 88.6 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) N 9 - B 12 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 114. BD*( 2) N 7 - B 11 90.0 208.6 0.0 0.0 90.0 0.0 0.0 90.0 117. BD*( 2) N 8 - B 12 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 119. BD*( 2) N 9 - B 10 90.0 88.6 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) H 1 - N 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /113. BD*( 1) N 7 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /116. BD*( 1) N 8 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 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 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /116. BD*( 1) N 8 - B 12 1.12 1.12 0.032 3. BD ( 1) H 3 - N 8 /120. BD*( 1) N 9 - B 12 1.83 1.12 0.040 4. BD ( 1) H 4 - B 12 / 56. RY*( 1) N 8 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /116. BD*( 1) N 8 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /120. BD*( 1) N 9 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /113. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /120. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /113. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 8. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 8. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 8. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 8. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 8. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 9. BD ( 2) N 7 - B 11 / 23. RY*( 2) H 1 0.74 2.54 0.040 9. BD ( 2) N 7 - B 11 / 78. RY*( 3) B 10 0.95 1.85 0.039 9. BD ( 2) N 7 - B 11 / 82. RY*( 7) B 10 1.18 1.08 0.033 9. BD ( 2) N 7 - B 11 /114. BD*( 2) N 7 - B 11 0.72 0.33 0.014 9. BD ( 2) N 7 - B 11 /119. BD*( 2) N 9 - B 10 37.57 0.33 0.100 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /116. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /120. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 11. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 11. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 11. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 11. BD ( 1) N 8 - B 12 /113. BD*( 1) N 7 - B 11 0.63 1.19 0.025 11. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 12. BD ( 2) N 8 - B 12 / 31. RY*( 2) H 3 0.74 2.54 0.040 12. BD ( 2) N 8 - B 12 / 88. RY*( 3) B 11 0.95 1.85 0.039 12. BD ( 2) N 8 - B 12 / 92. RY*( 7) B 11 1.18 1.08 0.033 12. BD ( 2) N 8 - B 12 /114. BD*( 2) N 7 - B 11 37.57 0.33 0.100 12. BD ( 2) N 8 - B 12 /117. BD*( 2) N 8 - B 12 0.72 0.33 0.014 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /116. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /120. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 2) N 9 - B 10 / 39. RY*( 2) H 5 0.74 2.54 0.040 14. BD ( 2) N 9 - B 10 / 98. RY*( 3) B 12 0.95 1.85 0.039 14. BD ( 2) N 9 - B 10 /102. RY*( 7) B 12 1.18 1.08 0.033 14. BD ( 2) N 9 - B 10 /117. BD*( 2) N 8 - B 12 37.57 0.33 0.100 14. BD ( 2) N 9 - B 10 /119. BD*( 2) N 9 - B 10 0.72 0.33 0.014 15. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 15. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 15. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 15. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 15. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 15. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /113. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 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 11 0.75 14.64 0.094 17. CR ( 1) N 8 /116. BD*( 1) N 8 - B 12 0.75 14.64 0.094 18. CR ( 1) N 9 / 77. RY*( 2) B 10 1.82 14.56 0.145 18. CR ( 1) N 9 / 97. RY*( 2) B 12 1.82 14.56 0.145 18. CR ( 1) N 9 /118. BD*( 1) N 9 - B 10 0.75 14.64 0.094 18. CR ( 1) N 9 /120. BD*( 1) N 9 - B 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /113. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /120. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /116. BD*( 1) N 8 - B 12 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 9 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 114. BD*( 2) N 7 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 114. BD*( 2) N 7 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 117. BD*( 2) N 8 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 117. BD*( 2) N 8 - B 12 /102. RY*( 7) B 12 1.60 0.75 0.104 119. BD*( 2) N 9 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 119. BD*( 2) N 9 - B 10 / 82. RY*( 7) B 10 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 7 1.98495 -0.61481 115(v),118(v),112(g),113(g) 76(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40393 112(v),116(v),46(v),56(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 113(v),120(v),115(g),116(g) 86(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 5. BD ( 1) H 5 - N 9 1.98495 -0.61481 112(v),116(v),118(g),120(g) 76(v),96(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40393 113(v),120(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 113(g),110(v),106(g),107(v) 87(v),115(v) 8. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),108(v),106(g),111(v) 77(v),118(v) 9. BD ( 2) N 7 - B 11 1.82090 -0.27139 119(v),82(v),78(v),23(v) 114(g) 10. BD ( 1) N 8 - B 11 1.98438 -0.68871 116(g),106(v),108(g),109(v) 97(v),120(v) 11. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),110(v),108(g),107(v) 87(v),113(v) 12. BD ( 2) N 8 - B 12 1.82090 -0.27139 114(v),92(v),88(v),31(v) 117(g) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 120(g),106(v),110(g),109(v) 97(v),116(v) 14. BD ( 2) N 9 - B 10 1.82090 -0.27139 117(v),102(v),98(v),39(v) 119(g) 15. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),108(v),110(g),111(v) 77(v),112(v) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),113(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),116(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),97(v),118(g),120(g) 19. CR ( 1) B 10 1.99917 -6.65246 113(v),120(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65246 112(v),116(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),118(v),108(v),110(v) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51064 25. RY*( 4) H 1 0.00001 3.01237 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.82213 28. RY*( 3) H 2 0.00001 2.54025 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69914 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51064 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.39948 36. RY*( 3) H 4 0.00001 2.96289 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69914 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51064 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.82213 44. RY*( 3) H 6 0.00001 2.54025 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47225 47. RY*( 2) N 7 0.00095 1.19038 48. RY*( 3) N 7 0.00010 2.12705 49. RY*( 4) N 7 0.00009 1.25329 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.43788 53. RY*( 8) N 7 0.00000 1.51070 54. RY*( 9) N 7 0.00001 2.49535 55. RY*( 10) N 7 0.00001 2.22088 56. RY*( 1) N 8 0.00156 1.47225 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12705 59. RY*( 4) N 8 0.00009 1.25329 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44135 63. RY*( 8) N 8 0.00000 1.51070 64. RY*( 9) N 8 0.00001 2.49068 65. RY*( 10) N 8 0.00001 2.22209 66. RY*( 1) N 9 0.00156 1.47225 67. RY*( 2) N 9 0.00095 1.19038 68. RY*( 3) N 9 0.00010 2.12705 69. RY*( 4) N 9 0.00009 1.25329 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50497 72. RY*( 7) N 9 0.00002 3.44135 73. RY*( 8) N 9 0.00000 1.51070 74. RY*( 9) N 9 0.00001 2.49068 75. RY*( 10) N 9 0.00001 2.22209 76. RY*( 1) B 10 0.00332 0.91845 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92301 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78007 82. RY*( 7) B 10 0.00012 0.80978 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14487 85. RY*( 10) B 10 0.00001 1.89136 86. RY*( 1) B 11 0.00332 0.91845 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92301 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78007 92. RY*( 7) B 11 0.00012 0.80978 93. RY*( 8) B 11 0.00000 2.16665 94. RY*( 9) B 11 0.00000 1.14487 95. RY*( 10) B 11 0.00001 1.89136 96. RY*( 1) B 12 0.00332 0.91845 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 0.92301 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78007 102. RY*( 7) B 12 0.00012 0.80978 103. RY*( 8) B 12 0.00000 1.14487 104. RY*( 9) B 12 0.00000 2.16900 105. RY*( 10) B 12 0.00001 1.88901 106. BD*( 1) H 1 - N 7 0.01234 0.49139 107. BD*( 1) H 2 - B 11 0.00614 0.50972 108. BD*( 1) H 3 - N 8 0.01234 0.49139 109. BD*( 1) H 4 - B 12 0.00614 0.50972 110. BD*( 1) H 5 - N 9 0.01234 0.49139 111. BD*( 1) H 6 - B 10 0.00614 0.50972 112. BD*( 1) N 7 - B 10 0.01539 0.50521 113. BD*( 1) N 7 - B 11 0.01539 0.50521 114. BD*( 2) N 7 - B 11 0.17642 0.06322 117(v),119(v),92(g),88(g) 115. BD*( 1) N 8 - B 11 0.01539 0.50521 116. BD*( 1) N 8 - B 12 0.01539 0.50521 117. BD*( 2) N 8 - B 12 0.17642 0.06322 119(v),114(v),102(g),98(g) 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 2) N 9 - B 10 0.17642 0.06322 117(v),114(v),82(g),78(g) 120. BD*( 1) N 9 - B 12 0.01539 0.50521 ------------------------------- Total Lewis 41.27972 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JW4116|24 -May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||Borazine freq/opt||0,1|H,-0.0000000039,2.4192208013,0.|H,-2.29141 98721,1.3229518755,0.|H,-2.095106669,-1.2096104033,0.|H,0.0000000042,- 2.645903757,0.|H,2.0951066728,-1.2096103966,0.|H,2.2914198678,1.322951 8829,0.|N,-0.0000000023,1.4094767486,0.|N,-1.2206426688,-0.7047383756, 0.|N,1.2206426711,-0.7047383717,0.|B,1.2565644756,0.7254778414,0.|B,-1 .2565644779,0.7254778374,0.|B,0.0000000023,-1.4509556774,0.||Version=E M64W-G09RevD.01|HF=-242.6845822|RMSD=6.897e-009|RMSF=6.435e-005|Dipole =0.,0.,0.|Quadrupole=0.8866727,0.8866727,-1.7733454,0.,0.,0.|PG=D03H [ 3C2(H1B1.N1H1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 20 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 17:16:08 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" ----------------- Borazine freq/opt ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000039,2.4192208013,0. H,0,-2.2914198721,1.3229518755,0. H,0,-2.095106669,-1.2096104033,0. H,0,0.0000000042,-2.645903757,0. H,0,2.0951066728,-1.2096103966,0. H,0,2.2914198678,1.3229518829,0. N,0,-0.0000000023,1.4094767486,0. N,0,-1.2206426688,-0.7047383756,0. N,0,1.2206426711,-0.7047383717,0. B,0,1.2565644756,0.7254778414,0. B,0,-1.2565644779,0.7254778374,0. B,0,0.0000000023,-1.4509556774,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 calculate D2E/DX2 analytically ! ! R2 R(2,11) 1.1949 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0097 calculate D2E/DX2 analytically ! ! R4 R(4,12) 1.1949 calculate D2E/DX2 analytically ! ! R5 R(5,9) 1.0097 calculate D2E/DX2 analytically ! ! R6 R(6,10) 1.1949 calculate D2E/DX2 analytically ! ! R7 R(7,10) 1.4307 calculate D2E/DX2 analytically ! ! R8 R(7,11) 1.4307 calculate D2E/DX2 analytically ! ! R9 R(8,11) 1.4307 calculate D2E/DX2 analytically ! ! R10 R(8,12) 1.4307 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4307 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4307 calculate D2E/DX2 analytically ! ! A1 A(1,7,10) 118.5612 calculate D2E/DX2 analytically ! ! A2 A(1,7,11) 118.5612 calculate D2E/DX2 analytically ! ! A3 A(10,7,11) 122.8775 calculate D2E/DX2 analytically ! ! A4 A(3,8,11) 118.5612 calculate D2E/DX2 analytically ! ! A5 A(3,8,12) 118.5612 calculate D2E/DX2 analytically ! ! A6 A(11,8,12) 122.8775 calculate D2E/DX2 analytically ! ! A7 A(5,9,10) 118.5612 calculate D2E/DX2 analytically ! ! A8 A(5,9,12) 118.5612 calculate D2E/DX2 analytically ! ! A9 A(10,9,12) 122.8775 calculate D2E/DX2 analytically ! ! A10 A(6,10,7) 121.4388 calculate D2E/DX2 analytically ! ! A11 A(6,10,9) 121.4388 calculate D2E/DX2 analytically ! ! A12 A(7,10,9) 117.1225 calculate D2E/DX2 analytically ! ! A13 A(2,11,7) 121.4388 calculate D2E/DX2 analytically ! ! A14 A(2,11,8) 121.4388 calculate D2E/DX2 analytically ! ! A15 A(7,11,8) 117.1225 calculate D2E/DX2 analytically ! ! A16 A(4,12,8) 121.4388 calculate D2E/DX2 analytically ! ! A17 A(4,12,9) 121.4388 calculate D2E/DX2 analytically ! ! A18 A(8,12,9) 117.1225 calculate D2E/DX2 analytically ! ! D1 D(1,7,10,6) 0.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,10,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,7,10,6) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,7,10,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,7,11,2) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,7,11,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,7,11,2) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,7,11,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(3,8,11,2) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,8,11,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,8,11,2) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,8,11,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,8,12,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(3,8,12,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,8,12,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,8,12,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,9,10,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,9,10,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,9,10,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,9,12,4) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,9,12,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,4) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,8) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190213 2.540160 0.000000 4 H 5.065125 4.582840 2.540160 0.000000 5 H 4.190213 5.065125 4.190213 2.540160 0.000000 6 H 2.540160 4.582840 5.065125 4.582840 2.540160 7 N 1.009744 2.293053 3.353966 4.055381 3.353966 8 N 3.353966 2.293053 1.009744 2.293053 3.353966 9 N 3.353966 4.055381 3.353966 2.293053 1.009744 10 B 2.108962 3.597939 3.870176 3.597939 2.108962 11 B 2.108962 1.194948 2.108962 3.597939 3.870176 12 B 3.870176 3.597939 2.108962 1.194948 2.108962 6 7 8 9 10 6 H 0.000000 7 N 2.293053 0.000000 8 N 4.055381 2.441285 0.000000 9 N 2.293053 2.441285 2.441285 0.000000 10 B 1.194948 1.430667 2.860432 1.430667 0.000000 11 B 3.597939 1.430667 1.430667 2.860432 2.513129 12 B 3.597939 2.860432 1.430667 1.430667 2.513129 11 12 11 B 0.000000 12 B 2.513129 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419221 0.000000 2 1 0 -2.291420 1.322952 0.000000 3 1 0 -2.095107 -1.209610 0.000000 4 1 0 0.000000 -2.645904 0.000000 5 1 0 2.095107 -1.209610 0.000000 6 1 0 2.291420 1.322952 0.000000 7 7 0 0.000000 1.409477 0.000000 8 7 0 -1.220643 -0.704738 0.000000 9 7 0 1.220643 -0.704738 0.000000 10 5 0 1.256564 0.725478 0.000000 11 5 0 -1.256564 0.725478 0.000000 12 5 0 0.000000 -1.450956 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684433 5.2684433 2.6342216 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7433899873 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+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= 5.87D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\Aromaticity\JW_Borazine_freq_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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. SCF Done: E(RB3LYP) = -242.684582200 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33413847. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.39D-14 6.67D-09 XBig12= 4.71D+01 3.45D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.39D-14 6.67D-09 XBig12= 6.30D+00 6.92D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.78D-01 9.86D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 3.35D-03 1.28D-02. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 4.38D-05 1.52D-03. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 2.28D-07 7.94D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.81D-10 2.68D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 7.72D-13 1.54D-07. 1 vectors produced by pass 8 Test12= 1.39D-14 6.67D-09 XBig12= 1.48D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?A) (?A) (?D) (?D) Virtual (?D) (?D) (?B) (?A) (?A) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?D) (?D) (?A) (?A) (?B) (?C) (?B) (?A) (?A) (?B) (?A) (?A) (?C) (?B) (?C) (?D) (?D) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?D) (?D) (?C) (?A) (?A) (?B) (?D) (?D) (?B) (?C) (?A) (?A) (?D) (?D) (?B) (?A) (?A) (?B) (?C) (?A) (?A) (?D) (?D) (?A) (?A) (?C) (?A) (?A) (?B) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) (?A) (?A) (?B) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55131 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43197 Alpha occ. eigenvalues -- -0.38648 -0.36129 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55304 0.55304 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11084 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 2 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 3 3PX 0.00001 0.00000 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX -0.00001 -0.00001 -0.00002 -0.00001 -0.00010 9 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 12 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 13 3PX -0.00007 0.00004 -0.00003 0.00021 -0.00004 14 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 17 2S 0.00000 0.00000 0.00006 0.00411 0.00000 18 3PX 0.00001 0.00000 0.00000 0.00000 0.00009 19 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 22 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX -0.00007 -0.00004 0.00003 -0.00021 -0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 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0.00009 0.00004 0.00009 0.00426 -0.00020 68 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00171 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 71 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 72 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 73 4XY 0.00010 0.00007 -0.00005 0.00018 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 77 2S -0.00010 0.00006 0.00022 0.03277 0.03997 78 2PX 0.00001 -0.00028 -0.00025 -0.00139 -0.00105 79 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 82 3PX -0.00002 0.00022 0.00007 -0.00490 0.00198 83 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 86 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 87 4ZZ 0.00004 -0.00002 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27 2S 0.00018 -0.00099 0.00175 -0.00101 0.00445 28 3PX 0.00011 -0.00156 0.00117 -0.00165 -0.00190 29 3PY -0.00003 -0.00090 0.00165 0.00074 -0.00110 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00028 -0.11422 0.00000 -0.17108 -0.01436 32 2S 0.00015 0.23216 0.00000 0.35096 0.02938 33 2PX 0.00000 0.00000 -0.01843 0.00000 0.00000 34 2PY 0.00013 -0.01631 0.00000 0.03453 0.26457 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00118 0.23342 0.00000 0.35562 0.06454 37 3PX 0.00000 0.00000 -0.01459 0.00000 0.00000 38 3PY -0.00079 -0.00790 0.00000 0.01226 0.10386 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00023 -0.00063 0.00000 -0.00328 -0.00526 41 4YY 0.00048 -0.00033 0.00000 -0.00504 0.00395 42 4ZZ -0.00005 -0.00792 0.00000 -0.01181 -0.00295 43 4XY 0.00000 0.00000 0.00368 0.00000 0.00000 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 -0.00014 -0.11422 -0.14816 0.08554 -0.01436 47 2S -0.00007 0.23216 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0.80676 35 2PZ 0.86381 36 3S 0.79864 37 3PX 0.33531 38 3PY 0.35005 39 3PZ 0.68628 40 4XX -0.00295 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82693 49 2PY 0.86727 50 2PZ 0.86381 51 3S 0.79864 52 3PX 0.34637 53 3PY 0.33899 54 3PZ 0.68628 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82693 64 2PY 0.86727 65 2PZ 0.86381 66 3S 0.79864 67 3PX 0.34637 68 3PY 0.33899 69 3PZ 0.68628 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54678 78 2PX 0.63447 79 2PY 0.61131 80 2PZ 0.25164 81 3S 0.24549 82 3PX 0.09912 83 3PY 0.05926 84 3PZ 0.16726 85 4XX 0.02597 86 4YY 0.02927 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54678 93 2PX 0.63447 94 2PY 0.61131 95 2PZ 0.25164 96 3S 0.24549 97 3PX 0.09912 98 3PY 0.05926 99 3PZ 0.16726 100 4XX 0.02597 101 4YY 0.02927 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54678 108 2PX 0.59973 109 2PY 0.64605 110 2PZ 0.25164 111 3S 0.24549 112 3PX 0.03932 113 3PY 0.11906 114 3PZ 0.16726 115 4XX 0.02927 116 4YY 0.02267 117 4ZZ -0.02133 118 4XY 0.03307 119 4XZ 0.01631 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455292 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779576 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455292 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779576 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455292 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779576 7 N 0.356183 -0.037326 0.002242 -0.000062 0.002242 -0.037326 8 N 0.002242 -0.037326 0.356183 -0.037326 0.002242 -0.000062 9 N 0.002242 -0.000062 0.002242 -0.037326 0.356183 -0.037326 10 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383120 11 B -0.030040 0.383120 -0.030040 0.002907 0.000832 0.002907 12 B 0.000832 0.002907 -0.030040 0.383120 -0.030040 0.002907 7 8 9 10 11 12 1 H 0.356183 0.002242 0.002242 -0.030040 -0.030040 0.000832 2 H -0.037326 -0.037326 -0.000062 0.002907 0.383120 0.002907 3 H 0.002242 0.356183 0.002242 0.000832 -0.030040 -0.030040 4 H -0.000062 -0.037326 -0.037326 0.002907 0.002907 0.383120 5 H 0.002242 0.002242 0.356183 -0.030040 0.000832 -0.030040 6 H -0.037326 -0.000062 -0.037326 0.383120 0.002907 0.002907 7 N 6.335082 -0.026636 -0.026636 0.460180 0.460180 -0.017042 8 N -0.026636 6.335082 -0.026636 -0.017042 0.460180 0.460180 9 N -0.026636 -0.026636 6.335082 0.460180 -0.017042 0.460180 10 B 0.460180 -0.017042 0.460180 3.477656 -0.009038 -0.009038 11 B 0.460180 0.460180 -0.017042 -0.009038 3.477656 -0.009038 12 B -0.017042 0.460180 0.460180 -0.009038 -0.009038 3.477656 Mulliken charges: 1 1 H 0.250384 2 H -0.086720 3 H 0.250384 4 H -0.086720 5 H 0.250384 6 H -0.086720 7 N -0.471081 8 N -0.471081 9 N -0.471081 10 B 0.307416 11 B 0.307416 12 B 0.307416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220697 8 N -0.220697 9 N -0.220697 10 B 0.220697 11 B 0.220697 12 B 0.220697 APT charges: 1 1 H 0.188881 2 H -0.206405 3 H 0.188873 4 H -0.206399 5 H 0.188873 6 H -0.206405 7 N -0.820545 8 N -0.820499 9 N -0.820499 10 B 0.838019 11 B 0.838019 12 B 0.838012 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 7 N -0.631664 8 N -0.631626 9 N -0.631626 10 B 0.631614 11 B 0.631614 12 B 0.631614 Electronic spatial extent (au): = 476.2613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2435 YY= -33.2435 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3918 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3918 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8722 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2907 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977433899873D+02 E-N=-9.594891760419D+02 KE= 2.403796597497D+02 Symmetry A1 KE= 1.512549713941D+02 Symmetry A2 KE= 2.950890028766D+00 Symmetry B1 KE= 8.093662385606D+01 Symmetry B2 KE= 5.237174470790D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315462 21.954831 2 O -14.315462 21.954831 3 O -14.315459 21.954763 4 O -6.746798 10.796649 5 O -6.746790 10.794925 6 O -6.746790 10.794925 7 O -0.888513 1.824993 8 O -0.835120 1.979206 9 O -0.835120 1.979206 10 O -0.551315 1.276480 11 O -0.524545 1.473072 12 O -0.524545 1.473072 13 O -0.433998 1.481273 14 O -0.433998 1.481273 15 O -0.431975 1.596574 16 O -0.386483 0.902862 17 O -0.361295 1.143142 18 O -0.319944 1.188430 19 O -0.319944 1.188430 20 O -0.275904 1.475445 21 O -0.275904 1.475445 22 V 0.024221 1.052966 23 V 0.024221 1.052966 24 V 0.089528 1.039913 25 V 0.118243 1.085613 26 V 0.118243 1.085613 27 V 0.124977 1.392545 28 V 0.169043 1.092050 29 V 0.196429 1.111773 30 V 0.196429 1.111773 31 V 0.242524 0.752734 32 V 0.271825 1.069780 33 V 0.271825 1.069780 34 V 0.287085 1.027262 35 V 0.345621 1.607853 36 V 0.345621 1.607853 37 V 0.421098 1.588640 38 V 0.454979 1.253658 39 V 0.454979 1.253658 40 V 0.479130 1.517011 41 V 0.479130 1.517011 42 V 0.500852 1.391428 43 V 0.553035 2.133056 44 V 0.553035 2.133056 45 V 0.636780 3.007519 46 V 0.670106 2.913809 47 V 0.763919 2.073260 48 V 0.763919 2.073260 49 V 0.790192 2.857754 50 V 0.790192 2.857754 51 V 0.838021 2.552433 52 V 0.838021 2.552433 53 V 0.874274 1.928223 54 V 0.880283 2.876415 55 V 0.884992 2.845319 56 V 0.889112 2.602053 57 V 0.889112 2.602053 58 V 1.020904 2.261558 59 V 1.072199 2.407042 60 V 1.072199 2.407042 61 V 1.093474 2.039156 62 V 1.110837 2.632461 63 V 1.129030 2.032555 64 V 1.209581 2.101118 65 V 1.209581 2.101118 66 V 1.247120 2.313098 67 V 1.247120 2.313098 68 V 1.308549 2.291384 69 V 1.308549 2.291384 70 V 1.310367 2.176764 71 V 1.421695 2.745415 72 V 1.421695 2.745415 73 V 1.498523 2.514551 74 V 1.662690 3.325422 75 V 1.744719 3.159482 76 V 1.744719 3.159482 77 V 1.802647 3.023643 78 V 1.802647 3.023643 79 V 1.847955 2.817966 80 V 1.847955 2.817966 81 V 1.913983 2.886403 82 V 1.932776 3.310383 83 V 1.932776 3.310383 84 V 1.989080 3.270347 85 V 2.148717 3.311198 86 V 2.148717 3.311198 87 V 2.299224 3.603818 88 V 2.325151 3.124072 89 V 2.330699 3.547972 90 V 2.330699 3.547972 91 V 2.347307 3.141224 92 V 2.347307 3.141224 93 V 2.356564 3.796377 94 V 2.376934 3.711609 95 V 2.376934 3.711609 96 V 2.441120 3.419807 97 V 2.472449 3.627355 98 V 2.496164 3.783984 99 V 2.496164 3.783984 100 V 2.598351 3.553891 101 V 2.598351 3.553891 102 V 2.711191 4.140390 103 V 2.711191 4.140390 104 V 2.735251 3.729299 105 V 2.900515 4.501356 106 V 2.900515 4.501356 107 V 2.901298 4.661295 108 V 3.113262 4.563999 109 V 3.148191 4.609113 110 V 3.148191 4.609113 111 V 3.152355 5.005704 112 V 3.442171 5.692343 113 V 3.442171 5.692343 114 V 3.565727 6.696946 115 V 3.629129 7.638139 116 V 3.629129 7.638139 117 V 4.020297 7.867255 118 V 4.166187 9.795214 119 V 4.166187 9.795214 120 V 4.313042 8.870861 Total kinetic energy from orbitals= 2.403796597497D+02 Exact polarizability: 62.446 0.000 62.444 0.000 0.000 27.638 Approx polarizability: 84.827 0.000 84.827 0.000 0.000 40.288 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Borazine freq/opt Storage needed: 43764 in NPA, 58119 in NBO ( 805305552 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56573 0.16528 2 H 1 S Ryd( 2S) 0.00101 0.62900 3 H 1 px Ryd( 2p) 0.00035 2.51064 4 H 1 py Ryd( 2p) 0.00053 3.09277 5 H 1 pz Ryd( 2p) 0.00039 2.26810 6 H 2 S Val( 1S) 1.07585 0.00999 7 H 2 S Ryd( 2S) 0.00025 0.73748 8 H 2 px Ryd( 2p) 0.00032 2.82229 9 H 2 py Ryd( 2p) 0.00011 2.54042 10 H 2 pz Ryd( 2p) 0.00001 2.22599 11 H 3 S Val( 1S) 0.56573 0.16528 12 H 3 S Ryd( 2S) 0.00101 0.62900 13 H 3 px Ryd( 2p) 0.00049 2.94724 14 H 3 py Ryd( 2p) 0.00040 2.65617 15 H 3 pz Ryd( 2p) 0.00039 2.26810 16 H 4 S Val( 1S) 1.07585 0.00999 17 H 4 S Ryd( 2S) 0.00025 0.73748 18 H 4 px Ryd( 2p) 0.00001 2.39948 19 H 4 py Ryd( 2p) 0.00042 2.96323 20 H 4 pz Ryd( 2p) 0.00001 2.22599 21 H 5 S Val( 1S) 0.56573 0.16528 22 H 5 S Ryd( 2S) 0.00101 0.62900 23 H 5 px Ryd( 2p) 0.00049 2.94724 24 H 5 py Ryd( 2p) 0.00040 2.65617 25 H 5 pz Ryd( 2p) 0.00039 2.26810 26 H 6 S Val( 1S) 1.07585 0.00999 27 H 6 S Ryd( 2S) 0.00025 0.73748 28 H 6 px Ryd( 2p) 0.00032 2.82229 29 H 6 py Ryd( 2p) 0.00011 2.54042 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 1.59058 34 N 7 S Ryd( 4S) 0.00002 3.78968 35 N 7 px Val( 2p) 1.60172 -0.28165 36 N 7 px Ryd( 3p) 0.00094 1.15452 37 N 7 py Val( 2p) 1.48619 -0.22333 38 N 7 py Ryd( 3p) 0.00238 1.28104 39 N 7 pz Val( 2p) 1.62705 -0.22312 40 N 7 pz Ryd( 3p) 0.00005 0.82007 41 N 7 dxy Ryd( 3d) 0.00014 2.54161 42 N 7 dxz Ryd( 3d) 0.00004 1.98331 43 N 7 dyz Ryd( 3d) 0.00007 1.94398 44 N 7 dx2y2 Ryd( 3d) 0.00039 2.73150 45 N 7 dz2 Ryd( 3d) 0.00040 2.36136 46 N 8 S Cor( 1S) 1.99943 -14.13063 47 N 8 S Val( 2S) 1.38325 -0.58958 48 N 8 S Ryd( 3S) 0.00034 1.59058 49 N 8 S Ryd( 4S) 0.00002 3.78968 50 N 8 px Val( 2p) 1.51507 -0.23791 51 N 8 px Ryd( 3p) 0.00202 1.24941 52 N 8 py Val( 2p) 1.57284 -0.26707 53 N 8 py Ryd( 3p) 0.00130 1.18615 54 N 8 pz Val( 2p) 1.62705 -0.22312 55 N 8 pz Ryd( 3p) 0.00005 0.82007 56 N 8 dxy Ryd( 3d) 0.00033 2.68403 57 N 8 dxz Ryd( 3d) 0.00006 1.95381 58 N 8 dyz Ryd( 3d) 0.00005 1.97348 59 N 8 dx2y2 Ryd( 3d) 0.00021 2.58908 60 N 8 dz2 Ryd( 3d) 0.00040 2.36136 61 N 9 S Cor( 1S) 1.99943 -14.13063 62 N 9 S Val( 2S) 1.38325 -0.58958 63 N 9 S Ryd( 3S) 0.00034 1.59058 64 N 9 S Ryd( 4S) 0.00002 3.78968 65 N 9 px Val( 2p) 1.51507 -0.23791 66 N 9 px Ryd( 3p) 0.00202 1.24941 67 N 9 py Val( 2p) 1.57284 -0.26707 68 N 9 py Ryd( 3p) 0.00130 1.18615 69 N 9 pz Val( 2p) 1.62705 -0.22312 70 N 9 pz Ryd( 3p) 0.00005 0.82007 71 N 9 dxy Ryd( 3d) 0.00033 2.68403 72 N 9 dxz Ryd( 3d) 0.00006 1.95381 73 N 9 dyz Ryd( 3d) 0.00005 1.97348 74 N 9 dx2y2 Ryd( 3d) 0.00021 2.58908 75 N 9 dz2 Ryd( 3d) 0.00040 2.36136 76 B 10 S Cor( 1S) 1.99917 -6.65183 77 B 10 S Val( 2S) 0.62940 0.07001 78 B 10 S Ryd( 3S) 0.00092 0.77019 79 B 10 S Ryd( 4S) 0.00018 3.14031 80 B 10 px Val( 2p) 0.68983 0.19762 81 B 10 px Ryd( 3p) 0.00365 0.57870 82 B 10 py Val( 2p) 0.54927 0.19360 83 B 10 py Ryd( 3p) 0.00446 0.49238 84 B 10 pz Val( 2p) 0.37016 0.01427 85 B 10 pz Ryd( 3p) 0.00048 0.44326 86 B 10 dxy Ryd( 3d) 0.00150 2.20027 87 B 10 dxz Ryd( 3d) 0.00072 1.52590 88 B 10 dyz Ryd( 3d) 0.00102 1.56178 89 B 10 dx2y2 Ryd( 3d) 0.00177 2.08652 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 0.77019 94 B 11 S Ryd( 4S) 0.00018 3.14031 95 B 11 px Val( 2p) 0.68983 0.19762 96 B 11 px Ryd( 3p) 0.00365 0.57870 97 B 11 py Val( 2p) 0.54927 0.19360 98 B 11 py Ryd( 3p) 0.00446 0.49238 99 B 11 pz Val( 2p) 0.37016 0.01427 100 B 11 pz Ryd( 3p) 0.00048 0.44326 101 B 11 dxy Ryd( 3d) 0.00150 2.20027 102 B 11 dxz Ryd( 3d) 0.00072 1.52590 103 B 11 dyz Ryd( 3d) 0.00102 1.56178 104 B 11 dx2y2 Ryd( 3d) 0.00177 2.08652 105 B 11 dz2 Ryd( 3d) 0.00050 1.90434 106 B 12 S Cor( 1S) 1.99917 -6.65183 107 B 12 S Val( 2S) 0.62940 0.07001 108 B 12 S Ryd( 3S) 0.00092 0.77019 109 B 12 S Ryd( 4S) 0.00018 3.14031 110 B 12 px Val( 2p) 0.47899 0.19160 111 B 12 px Ryd( 3p) 0.00486 0.44922 112 B 12 py Val( 2p) 0.76011 0.19962 113 B 12 py Ryd( 3p) 0.00325 0.62186 114 B 12 pz Val( 2p) 0.37016 0.01427 115 B 12 pz Ryd( 3p) 0.00048 0.44326 116 B 12 dxy Ryd( 3d) 0.00190 2.02964 117 B 12 dxz Ryd( 3d) 0.00117 1.57972 118 B 12 dyz Ryd( 3d) 0.00057 1.50796 119 B 12 dx2y2 Ryd( 3d) 0.00136 2.25714 120 B 12 dz2 Ryd( 3d) 0.00050 1.90434 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43198 0.00000 0.56573 0.00228 0.56802 H 2 -0.07654 0.00000 1.07585 0.00069 1.07654 H 3 0.43198 0.00000 0.56573 0.00228 0.56802 H 4 -0.07654 0.00000 1.07585 0.00069 1.07654 H 5 0.43198 0.00000 0.56573 0.00228 0.56802 H 6 -0.07654 0.00000 1.07585 0.00069 1.07654 N 7 -1.10241 1.99943 6.09820 0.00478 8.10241 N 8 -1.10241 1.99943 6.09820 0.00478 8.10241 N 9 -1.10241 1.99943 6.09820 0.00478 8.10241 B 10 0.74697 1.99917 2.23865 0.01521 4.25303 B 11 0.74697 1.99917 2.23865 0.01521 4.25303 B 12 0.74697 1.99917 2.23865 0.01521 4.25303 ======================================================================= * 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 40.69826 1.30174 6 12 0 3 3 3 0.03 2(2) 1.90 40.69826 1.30174 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 0.72028 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99579 ( 99.965% of 12) Valence Lewis 29.28393 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67702 ( 1.612% of 42) Rydberg non-Lewis 0.04325 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.72028 ( 1.715% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98495) BD ( 1) H 1 - N 7 ( 28.08%) 0.5299* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 2. (1.98670) BD ( 1) H 2 - B 11 ( 54.03%) 0.7351* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) -0.0006 0.6120 0.0129 -0.0016 -0.6840 0.0233 0.3949 -0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -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 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 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 0.0000 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 0.0000 0.0000 -0.7899 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0236 -0.0098 5. (1.98495) BD ( 1) H 5 - N 9 ( 28.08%) 0.5299* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 6. (1.98670) BD ( 1) H 6 - B 10 ( 54.03%) 0.7351* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 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 0.6840 -0.0233 0.3949 -0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 7. (1.98438) BD ( 1) N 7 - B 10 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.7071 -0.0001 -0.3379 0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0044 -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 -0.7260 -0.0213 0.3933 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 8. (1.82090) BD ( 2) N 7 - B 10 ( 88.21%) 0.9392* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 ( 11.79%) 0.3433* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 9. (1.98438) BD ( 1) N 7 - B 11 ( 76.47%) 0.8745* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.7071 -0.0001 0.3379 -0.0159 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0044 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 -0.7260 -0.0213 -0.3933 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 10. (1.98438) BD ( 1) N 8 - B 11 ( 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 -0.0609 -0.0137 0.7813 -0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0071 -0.0085 ( 23.53%) 0.4851* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) -0.0003 0.5587 -0.0174 0.0032 0.0224 -0.0359 -0.8253 -0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 -0.0449 -0.0206 11. (1.82090) BD ( 2) N 8 - B 11 ( 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 0.0037 0.0027 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 0.0096 -0.0606 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 -0.6461 0.0138 0.4434 0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0028 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 0.7036 0.0572 -0.4321 0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 -0.0175 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 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -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 -0.0224 0.0359 -0.8253 -0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0449 -0.0206 14. (1.98438) BD ( 1) N 9 - B 12 ( 76.47%) 0.8745* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 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 -0.7036 -0.0572 -0.4321 0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 -0.0175 0.0206 15. (1.82090) BD ( 2) N 9 - B 12 ( 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 -0.0042 0.0019 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 0.0477 0.0386 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 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99943) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99943) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99917) CR ( 1) B 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99917) CR ( 1) B 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99917) CR ( 1) B 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00102) RY*( 1) H 1 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 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 1.0000 0.0000 0.0000 25. (0.00001) RY*( 4) H 1 s( 1.52%)p64.90( 98.48%) 26. (0.00025) RY*( 1) H 2 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 27. (0.00001) RY*( 2) H 2 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 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 -0.1036 -0.0598 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 0.0000 -0.5000 0.8660 0.0000 33. (0.00001) RY*( 4) H 3 s( 1.52%)p64.90( 98.48%) 34. (0.00025) RY*( 1) H 4 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -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 0.1036 -0.0598 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 0.5000 0.8660 0.0000 41. (0.00001) RY*( 4) H 5 s( 1.52%)p64.90( 98.48%) 42. (0.00025) RY*( 1) H 6 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 43. (0.00001) RY*( 2) H 6 s( 0.12%)p99.99( 99.88%) 44. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 45. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 46. (0.00156) RY*( 1) N 7 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2607 -0.0002 47. (0.00095) RY*( 2) N 7 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3) N 7 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 49. (0.00009) RY*( 4) N 7 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 50. (0.00004) RY*( 5) N 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00003) RY*( 6) N 7 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 52. (0.00002) RY*( 7) N 7 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 53. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 54. (0.00001) RY*( 9) N 7 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 55. (0.00001) RY*(10) N 7 s( 5.32%)p 0.01( 0.04%)d17.80( 94.65%) 56. (0.00156) RY*( 1) N 8 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -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 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 58. (0.00010) RY*( 3) N 8 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1896 -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( 0.11%)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( 79.50%) 65. (0.00001) RY*(10) N 8 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 66. (0.00156) RY*( 1) N 9 s( 0.72%)p99.99( 92.49%)d 9.48( 6.79%) 0.0000 -0.0249 0.0788 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -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 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 68. (0.00010) RY*( 3) N 9 s( 81.15%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8799 0.1929 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1896 -0.2086 69. (0.00009) RY*( 4) N 9 s( 0.00%)p 1.00( 58.05%)d 0.72( 41.95%) 70. (0.00004) RY*( 5) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 71. (0.00003) RY*( 6) N 9 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 72. (0.00002) RY*( 7) N 9 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 73. (0.00000) RY*( 8) N 9 s( 0.00%)p 1.00( 41.95%)d 1.38( 58.05%) 74. (0.00001) RY*( 9) N 9 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 75. (0.00001) RY*(10) N 9 s( 5.26%)p 0.01( 0.03%)d17.99( 94.70%) 76. (0.00332) RY*( 1) B 10 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7744 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 77. (0.00272) RY*( 2) B 10 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 78. (0.00202) RY*( 3) B 10 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0162 0.0000 -0.5074 0.8602 0.0000 0.0000 79. (0.00072) RY*( 4) B 10 s( 86.72%)p 0.03( 3.02%)d 0.12( 10.26%) 0.0000 0.0144 0.9311 0.0054 -0.0258 0.1483 -0.0149 0.0856 0.0000 0.0000 0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 81. (0.00021) RY*( 6) B 10 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2927 0.0000 0.0000 -0.1690 0.0136 82. (0.00012) RY*( 7) B 10 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.5151 -0.3186 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( 36.81%)d 1.72( 63.19%) 85. (0.00001) RY*(10) B 10 s( 0.19%)p 1.20( 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 0.0349 0.7744 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -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 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 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 0.0000 0.0476 -0.0162 0.0000 0.4913 0.8695 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 0.0258 -0.1483 -0.0149 0.0856 0.0000 0.0000 -0.2762 0.0000 0.0000 0.1594 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 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 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 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2927 0.0000 0.0000 -0.1690 0.0136 92. (0.00012) RY*( 7) B 11 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 0.5335 -0.2867 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( 36.81%)d 1.72( 63.19%) 95. (0.00001) RY*(10) B 11 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 96. (0.00332) RY*( 1) B 12 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0000 0.0000 0.0403 0.8941 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4421 -0.0479 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 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 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 0.0162 0.0000 0.9987 0.0093 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 0.0000 0.0000 0.0297 -0.1712 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 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 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 101. (0.00021) RY*( 6) B 12 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.44%) 0.0000 -0.0031 0.1352 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 102. (0.00012) RY*( 7) B 12 s( 0.00%)p 1.00( 63.32%)d 0.58( 36.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.7957 0.0000 -0.0184 0.6054 0.0000 0.0000 103. (0.00000) RY*( 8) B 12 s( 0.00%)p 1.00( 36.81%)d 1.72( 63.19%) 104. (0.00000) RY*( 9) B 12 s( 26.31%)p 0.57( 14.95%)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 7 ( 71.92%) 0.8481* H 1 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 7 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.0000 0.0000 0.8782 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0119 107. (0.00614) BD*( 1) H 2 - B 11 ( 45.97%) 0.6780* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 11 s( 37.47%)p 1.67( 62.46%)d 0.00( 0.07%) 0.0006 -0.6120 -0.0129 0.0016 0.6840 -0.0233 -0.3949 0.0135 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 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 -0.0256 -0.0148 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 0.7606 0.0113 0.4391 0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 -0.0061 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 0.0000 -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 0.0000 0.0000 0.7899 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.0098 110. (0.01234) BD*( 1) H 5 - N 9 ( 71.92%) 0.8481* H 5 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 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 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 111. (0.00614) BD*( 1) H 6 - B 10 ( 45.97%) 0.6780* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 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 -0.6840 0.0233 -0.3949 0.0135 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 112. (0.01539) BD*( 1) N 7 - B 10 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 -0.7071 0.0001 0.3379 -0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0044 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 0.7260 0.0213 -0.3933 -0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 -0.0273 0.0206 113. (0.17642) BD*( 2) N 7 - B 10 ( 11.79%) 0.3433* N 7 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0003 0.0000 -0.0005 0.0046 0.0000 0.0000 ( 88.21%) -0.9392* B 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9976 0.0315 0.0000 0.0573 -0.0220 0.0000 0.0000 114. (0.01539) BD*( 1) N 7 - B 11 ( 23.53%) 0.4851* N 7 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.7071 0.0001 -0.3379 0.0159 0.0000 0.0000 0.0057 0.0000 0.0000 0.0044 -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 0.7260 0.0213 0.3933 0.0538 0.0000 0.0000 0.0360 0.0000 0.0000 0.0273 -0.0206 115. (0.01539) BD*( 1) N 8 - B 11 ( 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 0.0609 0.0137 -0.7813 0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 0.0071 0.0085 ( 76.47%) -0.8745* B 11 s( 31.25%)p 2.19( 68.50%)d 0.01( 0.25%) 0.0003 -0.5587 0.0174 -0.0032 -0.0224 0.0359 0.8253 0.0453 0.0000 0.0000 0.0057 0.0000 0.0000 0.0449 0.0206 116. (0.17642) BD*( 2) N 8 - B 11 ( 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 -0.0037 -0.0027 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 -0.0096 0.0606 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 0.6461 -0.0138 -0.4434 -0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0028 -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 -0.7036 -0.0572 0.4321 -0.0085 0.0000 0.0000 -0.0417 0.0000 0.0000 0.0175 -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 -0.0609 -0.0137 -0.7813 0.0081 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0071 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 0.0224 -0.0359 0.8253 0.0453 0.0000 0.0000 -0.0057 0.0000 0.0000 0.0449 0.0206 119. (0.01539) BD*( 1) N 9 - B 12 ( 23.53%) 0.4851* N 9 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 -0.6461 0.0138 -0.4434 -0.0079 0.0000 0.0000 0.0067 0.0000 0.0000 0.0028 -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 0.7036 0.0572 0.4321 -0.0085 0.0000 0.0000 0.0417 0.0000 0.0000 0.0175 -0.0206 120. (0.17642) BD*( 2) N 9 - B 12 ( 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 0.0042 -0.0019 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 -0.0477 -0.0386 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 10 90.0 331.4 90.0 335.5 4.1 90.0 149.1 2.3 8. BD ( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) N 7 - B 11 90.0 208.6 90.0 204.5 4.1 90.0 30.9 2.3 10. BD ( 1) N 8 - B 11 90.0 91.4 90.0 95.5 4.1 90.0 269.1 2.3 11. BD ( 2) N 8 - B 11 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) N 8 - B 12 90.0 328.6 90.0 324.5 4.1 90.0 150.9 2.3 13. BD ( 1) N 9 - B 10 90.0 88.6 90.0 84.5 4.1 90.0 270.9 2.3 14. BD ( 1) N 9 - B 12 90.0 211.4 90.0 215.5 4.1 90.0 29.1 2.3 15. BD ( 2) N 9 - B 12 90.0 211.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) N 7 - B 10 90.0 331.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) N 8 - B 11 90.0 91.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) N 9 - B 12 90.0 211.4 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 7 / 76. RY*( 1) B 10 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 / 86. RY*( 1) B 11 0.90 1.53 0.033 1. BD ( 1) H 1 - N 7 /112. BD*( 1) N 7 - B 10 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /114. BD*( 1) N 7 - B 11 1.12 1.12 0.032 1. BD ( 1) H 1 - N 7 /115. BD*( 1) N 8 - B 11 1.83 1.12 0.040 1. BD ( 1) H 1 - N 7 /118. BD*( 1) N 9 - B 10 1.83 1.12 0.040 2. BD ( 1) H 2 - B 11 / 46. RY*( 1) N 7 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 / 56. RY*( 1) N 8 0.70 1.88 0.032 2. BD ( 1) H 2 - B 11 /112. BD*( 1) N 7 - B 10 3.38 0.91 0.050 2. BD ( 1) H 2 - B 11 /117. BD*( 1) N 8 - B 12 3.38 0.91 0.050 3. BD ( 1) H 3 - N 8 / 86. RY*( 1) B 11 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 /114. BD*( 1) N 7 - B 11 1.83 1.12 0.040 3. BD ( 1) H 3 - N 8 /115. BD*( 1) N 8 - B 11 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 /119. BD*( 1) N 9 - B 12 1.83 1.12 0.040 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 / 66. RY*( 1) N 9 0.70 1.88 0.032 4. BD ( 1) H 4 - B 12 /115. BD*( 1) N 8 - B 11 3.38 0.91 0.050 4. BD ( 1) H 4 - B 12 /118. BD*( 1) N 9 - B 10 3.38 0.91 0.050 5. BD ( 1) H 5 - N 9 / 76. RY*( 1) B 10 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 / 96. RY*( 1) B 12 0.90 1.53 0.033 5. BD ( 1) H 5 - N 9 /112. BD*( 1) N 7 - B 10 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /117. BD*( 1) N 8 - B 12 1.83 1.12 0.040 5. BD ( 1) H 5 - N 9 /118. BD*( 1) N 9 - B 10 1.12 1.12 0.032 5. BD ( 1) H 5 - N 9 /119. BD*( 1) N 9 - B 12 1.12 1.12 0.032 6. BD ( 1) H 6 - B 10 / 46. RY*( 1) N 7 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 / 66. RY*( 1) N 9 0.70 1.88 0.032 6. BD ( 1) H 6 - B 10 /114. BD*( 1) N 7 - B 11 3.38 0.91 0.050 6. BD ( 1) H 6 - B 10 /119. BD*( 1) N 9 - B 12 3.38 0.91 0.050 7. BD ( 1) N 7 - B 10 / 87. RY*( 2) B 11 1.29 1.11 0.034 7. BD ( 1) N 7 - B 10 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 7. BD ( 1) N 7 - B 10 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 7. BD ( 1) N 7 - B 10 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 7. BD ( 1) N 7 - B 10 /114. BD*( 1) N 7 - B 11 5.00 1.19 0.069 7. BD ( 1) N 7 - B 10 /115. BD*( 1) N 8 - B 11 0.63 1.19 0.025 8. BD ( 2) N 7 - B 10 / 23. RY*( 2) H 1 0.74 2.54 0.040 8. BD ( 2) N 7 - B 10 / 88. RY*( 3) B 11 0.95 1.85 0.039 8. BD ( 2) N 7 - B 10 / 92. RY*( 7) B 11 1.18 1.08 0.033 8. BD ( 2) N 7 - B 10 /113. BD*( 2) N 7 - B 10 0.72 0.33 0.014 8. BD ( 2) N 7 - B 10 /116. BD*( 2) N 8 - B 11 37.57 0.33 0.100 9. BD ( 1) N 7 - B 11 / 77. RY*( 2) B 10 1.29 1.11 0.034 9. BD ( 1) N 7 - B 11 /106. BD*( 1) H 1 - N 7 1.65 1.18 0.039 9. BD ( 1) N 7 - B 11 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 9. BD ( 1) N 7 - B 11 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 9. BD ( 1) N 7 - B 11 /112. BD*( 1) N 7 - B 10 5.00 1.19 0.069 9. BD ( 1) N 7 - B 11 /118. BD*( 1) N 9 - B 10 0.63 1.19 0.025 10. BD ( 1) N 8 - B 11 / 97. RY*( 2) B 12 1.29 1.11 0.034 10. BD ( 1) N 8 - B 11 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 10. BD ( 1) N 8 - B 11 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 10. BD ( 1) N 8 - B 11 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 10. BD ( 1) N 8 - B 11 /117. BD*( 1) N 8 - B 12 5.00 1.19 0.069 10. BD ( 1) N 8 - B 11 /119. BD*( 1) N 9 - B 12 0.63 1.19 0.025 11. BD ( 2) N 8 - B 11 / 31. RY*( 2) H 3 0.74 2.54 0.040 11. BD ( 2) N 8 - B 11 / 98. RY*( 3) B 12 0.95 1.85 0.039 11. BD ( 2) N 8 - B 11 /102. RY*( 7) B 12 1.18 1.08 0.033 11. BD ( 2) N 8 - B 11 /116. BD*( 2) N 8 - B 11 0.72 0.33 0.014 11. BD ( 2) N 8 - B 11 /120. BD*( 2) N 9 - B 12 37.57 0.33 0.100 12. BD ( 1) N 8 - B 12 / 87. RY*( 2) B 11 1.29 1.11 0.034 12. BD ( 1) N 8 - B 12 /107. BD*( 1) H 2 - B 11 1.52 1.20 0.038 12. BD ( 1) N 8 - B 12 /108. BD*( 1) H 3 - N 8 1.65 1.18 0.039 12. BD ( 1) N 8 - B 12 /110. BD*( 1) H 5 - N 9 1.89 1.18 0.042 12. BD ( 1) N 8 - B 12 /114. BD*( 1) N 7 - B 11 0.63 1.19 0.025 12. BD ( 1) N 8 - B 12 /115. BD*( 1) N 8 - B 11 5.00 1.19 0.069 13. BD ( 1) N 9 - B 10 / 97. RY*( 2) B 12 1.29 1.11 0.034 13. BD ( 1) N 9 - B 10 /106. BD*( 1) H 1 - N 7 1.89 1.18 0.042 13. BD ( 1) N 9 - B 10 /109. BD*( 1) H 4 - B 12 1.52 1.20 0.038 13. BD ( 1) N 9 - B 10 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 13. BD ( 1) N 9 - B 10 /117. BD*( 1) N 8 - B 12 0.63 1.19 0.025 13. BD ( 1) N 9 - B 10 /119. BD*( 1) N 9 - B 12 5.00 1.19 0.069 14. BD ( 1) N 9 - B 12 / 77. RY*( 2) B 10 1.29 1.11 0.034 14. BD ( 1) N 9 - B 12 /108. BD*( 1) H 3 - N 8 1.89 1.18 0.042 14. BD ( 1) N 9 - B 12 /110. BD*( 1) H 5 - N 9 1.65 1.18 0.039 14. BD ( 1) N 9 - B 12 /111. BD*( 1) H 6 - B 10 1.52 1.20 0.038 14. BD ( 1) N 9 - B 12 /112. BD*( 1) N 7 - B 10 0.63 1.19 0.025 14. BD ( 1) N 9 - B 12 /118. BD*( 1) N 9 - B 10 5.00 1.19 0.069 15. BD ( 2) N 9 - B 12 / 39. RY*( 2) H 5 0.74 2.54 0.040 15. BD ( 2) N 9 - B 12 / 78. RY*( 3) B 10 0.95 1.85 0.039 15. BD ( 2) N 9 - B 12 / 82. RY*( 7) B 10 1.18 1.08 0.033 15. BD ( 2) N 9 - B 12 /113. BD*( 2) N 7 - B 10 37.57 0.33 0.100 15. BD ( 2) N 9 - B 12 /120. BD*( 2) N 9 - B 12 0.72 0.33 0.014 16. CR ( 1) N 7 / 77. RY*( 2) B 10 1.82 14.56 0.145 16. CR ( 1) N 7 / 87. RY*( 2) B 11 1.82 14.56 0.145 16. CR ( 1) N 7 /112. BD*( 1) N 7 - B 10 0.75 14.64 0.094 16. CR ( 1) N 7 /114. BD*( 1) N 7 - B 11 0.75 14.64 0.094 17. CR ( 1) N 8 / 87. RY*( 2) B 11 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 11 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 / 97. RY*( 2) B 12 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 12 0.75 14.64 0.094 19. CR ( 1) B 10 /106. BD*( 1) H 1 - N 7 0.94 7.14 0.074 19. CR ( 1) B 10 /110. BD*( 1) H 5 - N 9 0.94 7.14 0.074 19. CR ( 1) B 10 /114. BD*( 1) N 7 - B 11 2.03 7.16 0.108 19. CR ( 1) B 10 /119. BD*( 1) N 9 - B 12 2.03 7.16 0.108 20. CR ( 1) B 11 /106. BD*( 1) H 1 - N 7 0.94 7.14 0.074 20. CR ( 1) B 11 /108. BD*( 1) H 3 - N 8 0.94 7.14 0.074 20. CR ( 1) B 11 /112. BD*( 1) N 7 - B 10 2.03 7.16 0.108 20. CR ( 1) B 11 /117. BD*( 1) N 8 - B 12 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 9 0.94 7.14 0.074 21. CR ( 1) B 12 /115. BD*( 1) N 8 - B 11 2.03 7.16 0.108 21. CR ( 1) B 12 /118. BD*( 1) N 9 - B 10 2.03 7.16 0.108 113. BD*( 2) N 7 - B 10 / 78. RY*( 3) B 10 0.52 1.51 0.084 113. BD*( 2) N 7 - B 10 / 82. RY*( 7) B 10 1.60 0.75 0.104 116. BD*( 2) N 8 - B 11 / 88. RY*( 3) B 11 0.52 1.51 0.084 116. BD*( 2) N 8 - B 11 / 92. RY*( 7) B 11 1.60 0.75 0.104 120. BD*( 2) N 9 - B 12 / 98. RY*( 3) B 12 0.52 1.51 0.084 120. BD*( 2) N 9 - B 12 /102. RY*( 7) B 12 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 7 1.98495 -0.61481 115(v),118(v),112(g),114(g) 76(v),86(v) 2. BD ( 1) H 2 - B 11 1.98670 -0.40393 112(v),117(v),46(v),56(v) 3. BD ( 1) H 3 - N 8 1.98495 -0.61481 114(v),119(v),115(g),117(g) 86(v),96(v) 4. BD ( 1) H 4 - B 12 1.98670 -0.40393 115(v),118(v),56(v),66(v) 5. BD ( 1) H 5 - N 9 1.98495 -0.61481 112(v),117(v),118(g),119(g) 76(v),96(v) 6. BD ( 1) H 6 - B 10 1.98670 -0.40393 114(v),119(v),46(v),66(v) 7. BD ( 1) N 7 - B 10 1.98438 -0.68871 114(g),110(v),106(g),107(v) 87(v),115(v) 8. BD ( 2) N 7 - B 10 1.82090 -0.27139 116(v),92(v),88(v),23(v) 113(g) 9. BD ( 1) N 7 - B 11 1.98438 -0.68871 112(g),108(v),106(g),111(v) 77(v),118(v) 10. BD ( 1) N 8 - B 11 1.98438 -0.68871 117(g),106(v),108(g),109(v) 97(v),119(v) 11. BD ( 2) N 8 - B 11 1.82090 -0.27139 120(v),102(v),98(v),31(v) 116(g) 12. BD ( 1) N 8 - B 12 1.98438 -0.68871 115(g),110(v),108(g),107(v) 87(v),114(v) 13. BD ( 1) N 9 - B 10 1.98438 -0.68871 119(g),106(v),110(g),109(v) 97(v),117(v) 14. BD ( 1) N 9 - B 12 1.98438 -0.68871 118(g),108(v),110(g),111(v) 77(v),112(v) 15. BD ( 2) N 9 - B 12 1.82090 -0.27139 113(v),82(v),78(v),39(v) 120(g) 16. CR ( 1) N 7 1.99943 -14.13097 77(v),87(v),112(g),114(g) 17. CR ( 1) N 8 1.99943 -14.13097 87(v),97(v),115(g),117(g) 18. CR ( 1) N 9 1.99943 -14.13097 77(v),97(v),118(g),119(g) 19. CR ( 1) B 10 1.99917 -6.65246 114(v),119(v),106(v),110(v) 20. CR ( 1) B 11 1.99917 -6.65246 112(v),117(v),106(v),108(v) 21. CR ( 1) B 12 1.99917 -6.65246 115(v),118(v),108(v),110(v) 22. RY*( 1) H 1 0.00102 0.69914 23. RY*( 2) H 1 0.00039 2.26810 24. RY*( 3) H 1 0.00035 2.51064 25. RY*( 4) H 1 0.00001 3.01237 26. RY*( 1) H 2 0.00025 0.73513 27. RY*( 2) H 2 0.00001 2.82213 28. RY*( 3) H 2 0.00001 2.54025 29. RY*( 4) H 2 0.00001 2.22599 30. RY*( 1) H 3 0.00102 0.69914 31. RY*( 2) H 3 0.00039 2.26810 32. RY*( 3) H 3 0.00035 2.51064 33. RY*( 4) H 3 0.00001 3.01237 34. RY*( 1) H 4 0.00025 0.73513 35. RY*( 2) H 4 0.00001 2.39948 36. RY*( 3) H 4 0.00001 2.96289 37. RY*( 4) H 4 0.00001 2.22599 38. RY*( 1) H 5 0.00102 0.69914 39. RY*( 2) H 5 0.00039 2.26810 40. RY*( 3) H 5 0.00035 2.51064 41. RY*( 4) H 5 0.00001 3.01237 42. RY*( 1) H 6 0.00025 0.73513 43. RY*( 2) H 6 0.00001 2.82213 44. RY*( 3) H 6 0.00001 2.54025 45. RY*( 4) H 6 0.00001 2.22599 46. RY*( 1) N 7 0.00156 1.47225 47. RY*( 2) N 7 0.00095 1.19038 48. RY*( 3) N 7 0.00010 2.12705 49. RY*( 4) N 7 0.00009 1.25329 50. RY*( 5) N 7 0.00004 1.98327 51. RY*( 6) N 7 0.00003 2.50497 52. RY*( 7) N 7 0.00002 3.43788 53. RY*( 8) N 7 0.00000 1.51070 54. RY*( 9) N 7 0.00001 2.49535 55. RY*( 10) N 7 0.00001 2.22088 56. RY*( 1) N 8 0.00156 1.47225 57. RY*( 2) N 8 0.00095 1.19038 58. RY*( 3) N 8 0.00010 2.12705 59. RY*( 4) N 8 0.00009 1.25329 60. RY*( 5) N 8 0.00004 1.98327 61. RY*( 6) N 8 0.00003 2.50497 62. RY*( 7) N 8 0.00002 3.44135 63. RY*( 8) N 8 0.00000 1.51070 64. RY*( 9) N 8 0.00001 2.49068 65. RY*( 10) N 8 0.00001 2.22209 66. RY*( 1) N 9 0.00156 1.47225 67. RY*( 2) N 9 0.00095 1.19038 68. RY*( 3) N 9 0.00010 2.12705 69. RY*( 4) N 9 0.00009 1.25329 70. RY*( 5) N 9 0.00004 1.98327 71. RY*( 6) N 9 0.00003 2.50497 72. RY*( 7) N 9 0.00002 3.44135 73. RY*( 8) N 9 0.00000 1.51070 74. RY*( 9) N 9 0.00001 2.49068 75. RY*( 10) N 9 0.00001 2.22209 76. RY*( 1) B 10 0.00332 0.91845 77. RY*( 2) B 10 0.00272 0.42622 78. RY*( 3) B 10 0.00202 1.57571 79. RY*( 4) B 10 0.00072 0.92301 80. RY*( 5) B 10 0.00042 2.00895 81. RY*( 6) B 10 0.00021 2.78007 82. RY*( 7) B 10 0.00012 0.80978 83. RY*( 8) B 10 0.00000 2.16665 84. RY*( 9) B 10 0.00000 1.14487 85. RY*( 10) B 10 0.00001 1.89136 86. RY*( 1) B 11 0.00332 0.91845 87. RY*( 2) B 11 0.00272 0.42622 88. RY*( 3) B 11 0.00202 1.57571 89. RY*( 4) B 11 0.00072 0.92301 90. RY*( 5) B 11 0.00042 2.00895 91. RY*( 6) B 11 0.00021 2.78007 92. RY*( 7) B 11 0.00012 0.80978 93. RY*( 8) B 11 0.00000 2.16665 94. RY*( 9) B 11 0.00000 1.14487 95. RY*( 10) B 11 0.00001 1.89136 96. RY*( 1) B 12 0.00332 0.91845 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 0.92301 100. RY*( 5) B 12 0.00042 2.00895 101. RY*( 6) B 12 0.00021 2.78007 102. RY*( 7) B 12 0.00012 0.80978 103. RY*( 8) B 12 0.00000 1.14487 104. RY*( 9) B 12 0.00000 2.16900 105. RY*( 10) B 12 0.00001 1.88901 106. BD*( 1) H 1 - N 7 0.01234 0.49139 107. BD*( 1) H 2 - B 11 0.00614 0.50972 108. BD*( 1) H 3 - N 8 0.01234 0.49139 109. BD*( 1) H 4 - B 12 0.00614 0.50972 110. BD*( 1) H 5 - N 9 0.01234 0.49139 111. BD*( 1) H 6 - B 10 0.00614 0.50972 112. BD*( 1) N 7 - B 10 0.01539 0.50521 113. BD*( 2) N 7 - B 10 0.17642 0.06322 116(v),120(v),82(g),78(g) 114. BD*( 1) N 7 - B 11 0.01539 0.50521 115. BD*( 1) N 8 - B 11 0.01539 0.50521 116. BD*( 2) N 8 - B 11 0.17642 0.06322 120(v),113(v),92(g),88(g) 117. BD*( 1) N 8 - B 12 0.01539 0.50521 118. BD*( 1) N 9 - B 10 0.01539 0.50521 119. BD*( 1) N 9 - B 12 0.01539 0.50521 120. BD*( 2) N 9 - B 12 0.17642 0.06322 116(v),113(v),102(g),98(g) ------------------------------- Total Lewis 41.27972 ( 98.2851%) Valence non-Lewis 0.67702 ( 1.6120%) Rydberg non-Lewis 0.04325 ( 0.1030%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.7202 -12.5555 -9.2675 -0.0100 -0.0091 0.0727 Low frequencies --- 289.0928 289.1036 403.8410 Diagonal vibrational polarizability: 7.3637610 7.3627034 14.1877292 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E" E" A2" Frequencies -- 289.0927 289.1035 403.8410 Red. masses -- 2.9288 2.9288 1.9262 Frc consts -- 0.1442 0.1442 0.1851 IR Inten -- 0.0000 0.0000 23.8548 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 2 1 0.00 0.00 -0.08 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 0.16 4 1 0.00 0.00 0.64 0.00 0.00 -0.27 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 -0.56 0.00 0.00 -0.42 0.00 0.00 0.53 7 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 8 7 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 -0.13 9 7 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.13 10 5 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 0.10 11 5 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 4 5 6 ?A ?A E" Frequencies -- 524.8094 524.8118 708.8525 Red. masses -- 6.4519 6.4519 1.1571 Frc consts -- 1.0470 1.0470 0.3426 IR Inten -- 0.6384 0.6391 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.36 0.00 0.18 0.01 0.00 0.00 0.00 0.75 2 1 0.06 -0.28 0.00 -0.33 0.04 0.00 0.00 0.00 0.02 3 1 0.07 0.22 0.00 0.32 0.09 0.00 0.00 0.00 -0.62 4 1 0.01 -0.36 0.00 -0.25 -0.01 0.00 0.00 0.00 -0.13 5 1 -0.09 0.23 0.00 0.31 -0.07 0.00 0.00 0.00 -0.13 6 1 -0.03 -0.28 0.00 -0.33 -0.05 0.00 0.00 0.00 0.10 7 7 0.01 0.37 0.00 -0.18 0.01 0.00 0.00 0.00 -0.07 8 7 0.23 -0.05 0.00 0.24 0.23 0.00 0.00 0.00 0.06 9 7 -0.24 -0.04 0.00 0.22 -0.24 0.00 0.00 0.00 0.01 10 5 -0.20 0.01 0.00 -0.24 -0.21 0.00 0.00 0.00 -0.04 11 5 0.22 0.00 0.00 -0.23 0.21 0.00 0.00 0.00 -0.01 12 5 0.00 -0.36 0.00 0.13 -0.01 0.00 0.00 0.00 0.05 7 8 9 E" A2" ?A Frequencies -- 708.8534 731.1509 864.3536 Red. masses -- 1.1571 1.2621 7.4069 Frc consts -- 0.3426 0.3975 3.2604 IR Inten -- 0.0000 60.1067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.28 0.00 0.00 0.56 0.00 0.41 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 -0.02 0.01 0.00 3 1 0.00 0.00 -0.51 0.00 0.00 0.56 -0.36 -0.21 0.00 4 1 0.00 0.00 0.05 0.00 0.00 0.08 0.00 -0.02 0.00 5 1 0.00 0.00 0.79 0.00 0.00 0.56 0.36 -0.21 0.00 6 1 0.00 0.00 0.09 0.00 0.00 0.08 0.02 0.01 0.00 7 7 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.41 0.00 8 7 0.00 0.00 0.05 0.00 0.00 0.02 -0.35 -0.20 0.00 9 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.35 -0.20 0.00 10 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 E" E" A2" Frequencies -- 927.7109 927.7117 936.9184 Red. masses -- 1.4791 1.4791 1.4551 Frc consts -- 0.7500 0.7500 0.7526 IR Inten -- 0.0000 0.0000 235.6926 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.27 2 1 0.00 0.00 -0.25 0.00 0.00 0.73 0.00 0.00 0.49 3 1 0.00 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 -0.27 4 1 0.00 0.00 -0.51 0.00 0.00 -0.59 0.00 0.00 0.49 5 1 0.00 0.00 -0.06 0.00 0.00 0.17 0.00 0.00 -0.27 6 1 0.00 0.00 0.76 0.00 0.00 -0.15 0.00 0.00 0.49 7 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 8 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 9 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 10 5 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 -0.10 11 5 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.10 13 14 15 ?A ?A ?A Frequencies -- 944.4481 944.4511 944.8537 Red. masses -- 1.6473 1.6473 5.7232 Frc consts -- 0.8657 0.8657 3.0104 IR Inten -- 0.0042 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 -0.04 0.00 -0.12 -0.09 0.00 0.00 -0.01 0.00 2 1 0.20 0.52 0.00 0.31 0.32 0.00 0.37 -0.20 0.00 3 1 -0.06 -0.09 0.00 -0.17 0.27 0.00 0.01 0.01 0.00 4 1 0.65 -0.05 0.00 -0.26 -0.13 0.00 0.00 0.42 0.00 5 1 0.08 0.25 0.00 0.16 0.13 0.00 -0.01 0.01 0.00 6 1 -0.07 -0.15 0.00 -0.36 0.59 0.00 -0.37 -0.21 0.00 7 7 0.04 -0.03 0.00 -0.02 -0.08 0.00 0.00 0.01 0.00 8 7 -0.07 -0.05 0.00 -0.03 0.04 0.00 -0.01 0.00 0.00 9 7 -0.03 0.06 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 10 5 -0.10 -0.08 0.00 -0.07 0.09 0.00 -0.34 -0.20 0.00 11 5 -0.03 0.12 0.00 0.12 0.01 0.00 0.34 -0.20 0.00 12 5 0.10 -0.05 0.00 -0.04 -0.12 0.00 0.00 0.40 0.00 16 17 18 ?A ?A ?A Frequencies -- 1051.7482 1080.5040 1080.5063 Red. masses -- 1.0305 1.2593 1.2593 Frc consts -- 0.6716 0.8662 0.8662 IR Inten -- 0.0000 0.1997 0.1996 Atom AN X Y Z X Y Z X Y Z 1 1 0.30 0.00 0.00 0.61 0.00 0.00 0.05 -0.04 0.00 2 1 -0.25 -0.43 0.00 -0.15 -0.17 0.00 -0.21 -0.42 0.00 3 1 -0.15 0.26 0.00 0.15 -0.32 0.00 -0.27 0.43 0.00 4 1 0.49 0.00 0.00 -0.52 0.00 0.00 -0.04 -0.05 0.00 5 1 -0.15 -0.26 0.00 0.10 0.25 0.00 0.29 0.47 0.00 6 1 -0.25 0.43 0.00 -0.18 0.23 0.00 0.19 -0.39 0.00 7 7 0.02 0.00 0.00 0.09 0.00 0.00 0.01 -0.04 0.00 8 7 -0.01 0.02 0.00 0.00 -0.06 0.00 -0.06 0.06 0.00 9 7 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.06 0.07 0.00 10 5 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.02 -0.03 0.00 11 5 0.00 0.01 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 12 5 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 19 20 21 ?A ?A ?A Frequencies -- 1245.1343 1313.9451 1400.0369 Red. masses -- 4.3431 1.4683 1.9474 Frc consts -- 3.9672 1.4935 2.2490 IR Inten -- 0.0000 0.0000 10.8816 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.00 0.00 0.51 0.00 0.00 0.60 0.02 0.00 2 1 0.14 0.25 0.00 0.12 0.21 0.00 0.22 0.23 0.00 3 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.17 -0.12 0.00 4 1 -0.28 0.00 0.00 -0.25 0.00 0.00 0.46 0.02 0.00 5 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 0.26 0.32 0.00 6 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.16 -0.08 0.00 7 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.02 0.00 8 7 -0.07 0.13 0.00 0.05 -0.09 0.00 0.06 0.06 0.00 9 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.03 -0.07 0.00 10 5 -0.14 0.25 0.00 0.01 -0.01 0.00 0.03 0.09 0.00 11 5 -0.14 -0.25 0.00 0.01 0.01 0.00 -0.02 -0.15 0.00 12 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.02 0.00 22 23 24 ?A ?A ?A Frequencies -- 1400.0471 1492.0577 1492.0583 Red. masses -- 1.9474 4.2316 4.2318 Frc consts -- 2.2490 5.5504 5.5506 IR Inten -- 10.8701 494.0588 494.0159 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.09 0.00 -0.60 -0.01 0.00 -0.06 0.09 0.00 2 1 -0.11 -0.34 0.00 -0.11 0.18 0.00 0.18 0.15 0.00 3 1 0.27 -0.52 0.00 -0.11 0.34 0.00 0.29 -0.40 0.00 4 1 0.10 -0.10 0.00 0.25 0.02 0.00 0.02 -0.20 0.00 5 1 -0.18 -0.42 0.00 -0.05 -0.26 0.00 -0.31 -0.46 0.00 6 1 0.19 -0.40 0.00 -0.07 -0.21 0.00 -0.20 0.12 0.00 7 7 -0.01 -0.08 0.00 0.28 -0.01 0.00 0.03 0.09 0.00 8 7 -0.06 0.05 0.00 0.15 -0.10 0.00 -0.07 0.23 0.00 9 7 0.07 0.02 0.00 0.13 0.06 0.00 0.10 0.24 0.00 10 5 -0.12 0.16 0.00 -0.20 0.06 0.00 0.02 -0.24 0.00 11 5 0.12 0.11 0.00 -0.19 -0.02 0.00 -0.06 -0.24 0.00 12 5 -0.04 -0.07 0.00 -0.26 0.02 0.00 -0.03 -0.17 0.00 25 26 27 ?A ?A ?A Frequencies -- 2640.9420 2640.9438 2650.8645 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5148 4.5148 4.5581 IR Inten -- 283.6278 283.5598 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.66 -0.38 0.00 -0.25 0.14 0.00 0.50 -0.29 0.00 3 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 0.00 -0.13 0.00 0.00 0.80 0.00 0.00 0.57 0.00 5 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 6 1 0.54 0.32 0.00 0.45 0.26 0.00 -0.50 -0.29 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.05 -0.03 0.00 -0.04 -0.02 0.00 0.05 0.03 0.00 11 5 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 12 5 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 28 29 30 ?A ?A ?A Frequencies -- 3641.1976 3643.0219 3643.0219 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4116 8.4146 8.4146 IR Inten -- 0.0000 39.7062 39.7019 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.58 0.00 0.00 0.09 0.00 0.00 0.81 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.50 -0.29 0.00 0.64 0.37 0.00 0.29 0.16 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.50 -0.29 0.00 0.57 -0.33 0.00 -0.42 0.24 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 8 7 0.04 0.02 0.00 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.03 -0.02 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55683 342.55683 685.11365 X 0.29425 0.95573 0.00000 Y 0.95573 -0.29425 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25285 0.25285 0.12642 Rotational constants (GHZ): 5.26844 5.26844 2.63422 Zero-point vibrational energy 245754.8 (Joules/Mol) 58.73680 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.94 415.95 581.04 755.08 755.09 (Kelvin) 1019.88 1019.88 1051.96 1243.61 1334.77 1334.77 1348.01 1358.85 1358.85 1359.43 1513.23 1554.60 1554.61 1791.47 1890.47 2014.34 2014.35 2146.74 2146.74 3799.72 3799.72 3814.00 5238.86 5241.49 5241.49 Zero-point correction= 0.093603 (Hartree/Particle) Thermal correction to Energy= 0.098817 Thermal correction to Enthalpy= 0.099761 Thermal correction to Gibbs Free Energy= 0.067166 Sum of electronic and zero-point Energies= -242.590979 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.617416 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.009 20.457 68.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.231 14.495 7.181 Vibration 1 0.686 1.694 1.479 Vibration 2 0.686 1.694 1.479 Vibration 3 0.769 1.462 0.949 Vibration 4 0.880 1.195 0.599 Vibration 5 0.880 1.195 0.599 Q Log10(Q) Ln(Q) Total Bot 0.127575D-30 -30.894236 -71.136606 Total V=0 0.144574D+13 12.160089 27.999640 Vib (Bot) 0.262783D-42 -42.580403 -98.045002 Vib (Bot) 1 0.661822D+00 -0.179259 -0.412759 Vib (Bot) 2 0.661793D+00 -0.179278 -0.412802 Vib (Bot) 3 0.440109D+00 -0.356440 -0.820734 Vib (Bot) 4 0.306208D+00 -0.513983 -1.183490 Vib (Bot) 5 0.306206D+00 -0.513986 -1.183497 Vib (V=0) 0.297798D+01 0.473921 1.091244 Vib (V=0) 1 0.132946D+01 0.123676 0.284775 Vib (V=0) 2 0.132944D+01 0.123669 0.284758 Vib (V=0) 3 0.116610D+01 0.066738 0.153669 Vib (V=0) 4 0.108631D+01 0.035955 0.082790 Vib (V=0) 5 0.108631D+01 0.035955 0.082789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169164D+05 4.228309 9.736042 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000033916 0.000000000 2 1 -0.000074564 0.000043050 0.000000000 3 1 0.000029372 0.000016958 0.000000000 4 1 0.000000000 -0.000086100 0.000000000 5 1 -0.000029372 0.000016958 0.000000000 6 1 0.000074564 0.000043050 0.000000000 7 7 0.000000000 0.000015624 0.000000000 8 7 -0.000013531 -0.000007812 0.000000000 9 7 0.000013531 -0.000007812 0.000000000 10 5 -0.000175166 -0.000101132 0.000000000 11 5 0.000175166 -0.000101132 0.000000000 12 5 0.000000000 0.000202265 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202265 RMS 0.000064368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086100 RMS 0.000032920 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00982 0.01061 0.01061 0.01222 0.01222 Eigenvalues --- 0.01418 0.02981 0.02981 0.03409 0.08784 Eigenvalues --- 0.09151 0.09151 0.10670 0.11338 0.11338 Eigenvalues --- 0.15821 0.15821 0.16565 0.24441 0.24441 Eigenvalues --- 0.24788 0.26562 0.33617 0.33618 0.38153 Eigenvalues --- 0.38153 0.41623 0.47367 0.47367 0.47406 Angle between quadratic step and forces= 20.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.72D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90814 -0.00003 0.00000 -0.00008 -0.00008 1.90806 R2 2.25812 0.00009 0.00000 0.00038 0.00038 2.25850 R3 1.90814 -0.00003 0.00000 -0.00008 -0.00008 1.90806 R4 2.25812 0.00009 0.00000 0.00038 0.00038 2.25850 R5 1.90814 -0.00003 0.00000 -0.00008 -0.00008 1.90806 R6 2.25812 0.00009 0.00000 0.00038 0.00038 2.25850 R7 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 R8 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 R9 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 R10 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 R11 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 R12 2.70357 -0.00007 0.00000 -0.00018 -0.00018 2.70339 A1 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A2 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A3 2.14462 -0.00002 0.00000 -0.00017 -0.00017 2.14444 A4 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A5 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A6 2.14462 -0.00002 0.00000 -0.00017 -0.00017 2.14444 A7 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A8 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A9 2.14462 -0.00002 0.00000 -0.00017 -0.00017 2.14444 A10 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A11 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A12 2.04417 0.00002 0.00000 0.00017 0.00017 2.04435 A13 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A14 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A15 2.04417 0.00002 0.00000 0.00017 0.00017 2.04435 A16 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A17 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11942 A18 2.04417 0.00002 0.00000 0.00017 0.00017 2.04435 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.075046D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(1,7,10) 118.5612 -DE/DX = 0.0 ! ! A2 A(1,7,11) 118.5612 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8775 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5612 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5612 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8775 -DE/DX = 0.0 ! ! A7 A(5,9,10) 118.5612 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5612 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8775 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4388 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4388 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1225 -DE/DX = 0.0 ! ! A13 A(2,11,7) 121.4388 -DE/DX = 0.0 ! ! A14 A(2,11,8) 121.4388 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1225 -DE/DX = 0.0 ! ! A16 A(4,12,8) 121.4388 -DE/DX = 0.0 ! ! A17 A(4,12,9) 121.4388 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1225 -DE/DX = 0.0 ! ! D1 D(1,7,10,6) 0.0 -DE/DX = 0.0 ! ! D2 D(1,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(1,7,11,2) 0.0 -DE/DX = 0.0 ! ! D6 D(1,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,2) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(3,8,11,2) 0.0 -DE/DX = 0.0 ! ! D10 D(3,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) 0.0 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,4) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(5,9,10,6) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(5,9,12,4) 0.0 -DE/DX = 0.0 ! ! D22 D(5,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,4) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RB3LYP|6-31G(d,p)|B3H6N3|JW4116|24 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Borazine freq/opt||0,1|H,-0.0000000039,2.4192208013,0.| H,-2.2914198721,1.3229518755,0.|H,-2.095106669,-1.2096104033,0.|H,0.00 00000042,-2.645903757,0.|H,2.0951066728,-1.2096103966,0.|H,2.291419867 8,1.3229518829,0.|N,-0.0000000023,1.4094767486,0.|N,-1.2206426688,-0.7 047383756,0.|N,1.2206426711,-0.7047383717,0.|B,1.2565644756,0.72547784 14,0.|B,-1.2565644779,0.7254778374,0.|B,0.0000000023,-1.4509556774,0.| |Version=EM64W-G09RevD.01|HF=-242.6845822|RMSD=1.549e-009|RMSF=6.437e- 005|ZeroPoint=0.0936031|Thermal=0.0988173|Dipole=0.,0.,0.|DipoleDeriv= 0.1820279,0.,0.,0.,0.1272494,0.,0.,0.,0.2573656,-0.3054273,0.1008471,0 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 17:18:19 2018.