Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3036. 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=\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Borazine opt + freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 2.16039 1.2473 0. H 0. 2.49461 0. H -2.16039 1.2473 0. H -2.1604 -1.24731 0. H 0. -2.49461 0. H 2.1604 -1.24731 0. B 0. -1.39499 0. B 1.2081 0.69749 0. B -1.2081 0.69749 0. N -1.20817 -0.69753 0. N 1.20817 -0.69753 0. N 0. 1.39507 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0995 estimate D2E/DX2 ! ! R3 R(3,9) 1.0996 estimate D2E/DX2 ! ! R4 R(4,10) 1.0995 estimate D2E/DX2 ! ! R5 R(5,7) 1.0996 estimate D2E/DX2 ! ! R6 R(6,11) 1.0995 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(5,7,10) 119.9971 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.9971 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0057 estimate D2E/DX2 ! ! A4 A(1,8,11) 119.9971 estimate D2E/DX2 ! ! A5 A(1,8,12) 119.9971 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0057 estimate D2E/DX2 ! ! A7 A(3,9,10) 119.9971 estimate D2E/DX2 ! ! A8 A(3,9,12) 119.9971 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0057 estimate D2E/DX2 ! ! A10 A(4,10,7) 120.0029 estimate D2E/DX2 ! ! A11 A(4,10,9) 120.0029 estimate D2E/DX2 ! ! A12 A(7,10,9) 119.9943 estimate D2E/DX2 ! ! A13 A(6,11,7) 120.0029 estimate D2E/DX2 ! ! A14 A(6,11,8) 120.0029 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9943 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0029 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0029 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9943 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(5,7,11,6) 0.0 estimate D2E/DX2 ! ! D6 D(5,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,8,11,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,6) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,8,12,2) 0.0 estimate D2E/DX2 ! ! D14 D(1,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,2) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,9,10,4) 0.0 estimate D2E/DX2 ! ! D18 D(3,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,10,4) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.0 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,2) 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 2.160392 1.247303 0.000000 2 1 0 0.000000 2.494612 0.000000 3 1 0 -2.160392 1.247303 0.000000 4 1 0 -2.160398 -1.247306 0.000000 5 1 0 0.000000 -2.494606 0.000000 6 1 0 2.160398 -1.247306 0.000000 7 5 0 0.000000 -1.394989 0.000000 8 5 0 1.208096 0.697494 0.000000 9 5 0 -1.208096 0.697494 0.000000 10 7 0 -1.208165 -0.697534 0.000000 11 7 0 1.208165 -0.697534 0.000000 12 7 0 0.000000 1.395069 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494609 0.000000 3 H 4.320785 2.494609 0.000000 4 H 4.989218 4.320795 2.494609 0.000000 5 H 4.320784 4.989218 4.320784 2.494609 0.000000 6 H 2.494609 4.320795 4.989218 4.320795 2.494609 7 B 3.413063 3.889601 3.413063 2.165439 1.099617 8 B 1.099617 2.165439 3.413063 3.889601 3.413063 9 B 3.413063 2.165439 1.099617 2.165439 3.413063 10 N 3.889675 3.413131 2.165440 1.099543 2.165440 11 N 2.165440 3.413131 3.889675 3.413131 2.165440 12 N 2.165440 1.099543 2.165440 3.413131 3.889675 6 7 8 9 10 6 H 0.000000 7 B 2.165439 0.000000 8 B 2.165439 2.416192 0.000000 9 B 3.889601 2.416192 2.416192 0.000000 10 N 3.413131 1.395029 2.790058 1.395029 0.000000 11 N 1.099543 1.395029 1.395029 2.790058 2.416330 12 N 3.413131 2.790058 1.395029 1.395029 2.416330 11 12 11 N 0.000000 12 N 2.416330 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 2.160392 -1.247303 0.000000 2 1 0 0.000000 -2.494612 0.000000 3 1 0 -2.160392 -1.247303 0.000000 4 1 0 -2.160398 1.247306 0.000000 5 1 0 0.000000 2.494606 0.000000 6 1 0 2.160398 1.247306 0.000000 7 5 0 0.000000 1.394989 0.000000 8 5 0 1.208096 -0.697494 0.000000 9 5 0 -1.208096 -0.697494 0.000000 10 7 0 -1.208165 0.697534 0.000000 11 7 0 1.208165 0.697534 0.000000 12 7 0 0.000000 -1.395069 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5033647 5.5033647 2.7516823 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 201.5000798642 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -242.643850725 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 -- -14.31517 -14.31517 -14.31517 -6.72240 -6.72239 Alpha occ. eigenvalues -- -6.72239 -0.89037 -0.82753 -0.82753 -0.53979 Alpha occ. eigenvalues -- -0.52464 -0.52464 -0.43622 -0.43201 -0.43201 Alpha occ. eigenvalues -- -0.38973 -0.36795 -0.31461 -0.31461 -0.27702 Alpha occ. eigenvalues -- -0.27702 Alpha virt. eigenvalues -- 0.03661 0.03661 0.05604 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13938 0.18919 0.21997 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31242 0.36643 0.36643 Alpha virt. eigenvalues -- 0.42462 0.42462 0.42992 0.47719 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58171 0.58171 0.68616 0.71742 Alpha virt. eigenvalues -- 0.78017 0.78017 0.79155 0.79155 0.80885 Alpha virt. eigenvalues -- 0.80885 0.82751 0.89474 0.92628 0.92926 Alpha virt. eigenvalues -- 0.92926 1.02328 1.09152 1.09152 1.10400 Alpha virt. eigenvalues -- 1.10580 1.22403 1.23336 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29132 1.30192 1.31426 1.31426 1.45586 Alpha virt. eigenvalues -- 1.45586 1.51666 1.69795 1.78306 1.78306 Alpha virt. eigenvalues -- 1.88310 1.88310 1.88338 1.88338 1.94702 Alpha virt. eigenvalues -- 1.94943 1.94943 2.01139 2.18258 2.18258 Alpha virt. eigenvalues -- 2.28926 2.28926 2.29465 2.34597 2.38514 Alpha virt. eigenvalues -- 2.38514 2.38862 2.40601 2.40601 2.49024 Alpha virt. eigenvalues -- 2.54052 2.54052 2.54241 2.55879 2.55879 Alpha virt. eigenvalues -- 2.72633 2.77345 2.77345 2.91700 2.93580 Alpha virt. eigenvalues -- 2.93580 3.16917 3.16917 3.17987 3.21043 Alpha virt. eigenvalues -- 3.50232 3.50232 3.61411 3.61411 3.64342 Alpha virt. eigenvalues -- 4.11379 4.19292 4.19292 4.26969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798150 -0.005333 -0.000221 0.000014 -0.000221 -0.005333 2 H -0.005333 0.470647 -0.005333 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005333 0.798150 -0.005333 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005333 0.470647 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798150 -0.005333 6 H -0.005333 -0.000093 0.000014 -0.000093 -0.005333 0.470647 7 B 0.004381 0.001015 0.004381 -0.029170 0.380286 -0.029170 8 B 0.380286 -0.029170 0.004381 0.001015 0.004381 -0.029170 9 B 0.004381 -0.029170 0.380286 -0.029170 0.004381 0.001015 10 N -0.000056 0.002078 -0.045362 0.342431 -0.045362 0.002078 11 N -0.045362 0.002078 -0.000056 0.002078 -0.045362 0.342431 12 N -0.045362 0.342431 -0.045362 0.002078 -0.000056 0.002078 7 8 9 10 11 12 1 H 0.004381 0.380286 0.004381 -0.000056 -0.045362 -0.045362 2 H 0.001015 -0.029170 -0.029170 0.002078 0.002078 0.342431 3 H 0.004381 0.004381 0.380286 -0.045362 -0.000056 -0.045362 4 H -0.029170 0.001015 -0.029170 0.342431 0.002078 0.002078 5 H 0.380286 0.004381 0.004381 -0.045362 -0.045362 -0.000056 6 H -0.029170 -0.029170 0.001015 0.002078 0.342431 0.002078 7 B 3.484359 -0.011197 -0.011197 0.479219 0.479219 -0.022878 8 B -0.011197 3.484359 -0.011197 -0.022878 0.479219 0.479219 9 B -0.011197 -0.011197 3.484359 0.479219 -0.022878 0.479219 10 N 0.479219 -0.022878 0.479219 6.286865 -0.020936 -0.020936 11 N 0.479219 0.479219 -0.022878 -0.020936 6.286865 -0.020936 12 N -0.022878 0.479219 0.479219 -0.020936 -0.020936 6.286865 Mulliken charges: 1 1 H -0.085323 2 H 0.250929 3 H -0.085323 4 H 0.250929 5 H -0.085323 6 H 0.250929 7 B 0.270753 8 B 0.270753 9 B 0.270753 10 N -0.436358 11 N -0.436358 12 N -0.436358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185430 8 B 0.185430 9 B 0.185430 10 N -0.185430 11 N -0.185430 12 N -0.185430 Electronic spatial extent (au): = 458.6920 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= -32.3458 YY= -32.3458 ZZ= -36.4059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3534 YY= 1.3534 ZZ= -2.7067 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -15.9123 ZZZ= 0.0000 XYY= 0.0000 XXY= 15.9123 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5872 YYYY= -278.5872 ZZZZ= -35.7185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8624 XXZZ= -58.7345 YYZZ= -58.7345 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015000798642D+02 E-N=-9.674887590075D+02 KE= 2.408029174788D+02 Symmetry A1 KE= 1.514415870706D+02 Symmetry A2 KE= 2.965061938553D+00 Symmetry B1 KE= 8.114703008728D+01 Symmetry B2 KE= 5.249238382364D+00 ******************************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 opt + freq 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) 1.08180 0.06847 2 H 1 S Ryd( 2S) 0.00038 0.75014 3 H 1 px Ryd( 2p) 0.00039 2.95184 4 H 1 py Ryd( 2p) 0.00014 2.62919 5 H 1 pz Ryd( 2p) 0.00001 2.29020 6 H 2 S Val( 1S) 0.55864 0.07432 7 H 2 S Ryd( 2S) 0.00098 0.69440 8 H 2 px Ryd( 2p) 0.00031 2.43893 9 H 2 py Ryd( 2p) 0.00060 2.92814 10 H 2 pz Ryd( 2p) 0.00030 2.21183 11 H 3 S Val( 1S) 1.08180 0.06847 12 H 3 S Ryd( 2S) 0.00038 0.75014 13 H 3 px Ryd( 2p) 0.00039 2.95184 14 H 3 py Ryd( 2p) 0.00014 2.62919 15 H 3 pz Ryd( 2p) 0.00001 2.29020 16 H 4 S Val( 1S) 0.55864 0.07432 17 H 4 S Ryd( 2S) 0.00098 0.69440 18 H 4 px Ryd( 2p) 0.00053 2.80583 19 H 4 py Ryd( 2p) 0.00038 2.56123 20 H 4 pz Ryd( 2p) 0.00030 2.21183 21 H 5 S Val( 1S) 1.08180 0.06847 22 H 5 S Ryd( 2S) 0.00038 0.75014 23 H 5 px Ryd( 2p) 0.00002 2.46786 24 H 5 py Ryd( 2p) 0.00051 3.11317 25 H 5 pz Ryd( 2p) 0.00001 2.29020 26 H 6 S Val( 1S) 0.55864 0.07432 27 H 6 S Ryd( 2S) 0.00098 0.69440 28 H 6 px Ryd( 2p) 0.00053 2.80583 29 H 6 py Ryd( 2p) 0.00038 2.56123 30 H 6 pz Ryd( 2p) 0.00030 2.21183 31 B 7 S Cor( 1S) 1.99907 -6.61255 32 B 7 S Val( 2S) 0.59765 0.13870 33 B 7 S Ryd( 3S) 0.00088 0.76061 34 B 7 S Ryd( 4S) 0.00024 3.06671 35 B 7 px Val( 2p) 0.50470 0.22665 36 B 7 px Ryd( 3p) 0.00458 0.45452 37 B 7 py Val( 2p) 0.77991 0.24410 38 B 7 py Ryd( 3p) 0.00317 0.61749 39 B 7 pz Val( 2p) 0.37698 0.02926 40 B 7 pz Ryd( 3p) 0.00051 0.44329 41 B 7 dxy Ryd( 3d) 0.00176 2.12305 42 B 7 dxz Ryd( 3d) 0.00127 1.61675 43 B 7 dyz Ryd( 3d) 0.00063 1.53755 44 B 7 dx2y2 Ryd( 3d) 0.00129 2.42658 45 B 7 dz2 Ryd( 3d) 0.00046 1.96767 46 B 8 S Cor( 1S) 1.99907 -6.61255 47 B 8 S Val( 2S) 0.59765 0.13870 48 B 8 S Ryd( 3S) 0.00088 0.76061 49 B 8 S Ryd( 4S) 0.00024 3.06671 50 B 8 px Val( 2p) 0.71111 0.23974 51 B 8 px Ryd( 3p) 0.00353 0.57675 52 B 8 py Val( 2p) 0.57350 0.23101 53 B 8 py Ryd( 3p) 0.00423 0.49526 54 B 8 pz Val( 2p) 0.37698 0.02926 55 B 8 pz Ryd( 3p) 0.00051 0.44329 56 B 8 dxy Ryd( 3d) 0.00141 2.35070 57 B 8 dxz Ryd( 3d) 0.00079 1.55735 58 B 8 dyz Ryd( 3d) 0.00111 1.59695 59 B 8 dx2y2 Ryd( 3d) 0.00164 2.19893 60 B 8 dz2 Ryd( 3d) 0.00046 1.96767 61 B 9 S Cor( 1S) 1.99907 -6.61255 62 B 9 S Val( 2S) 0.59765 0.13870 63 B 9 S Ryd( 3S) 0.00088 0.76061 64 B 9 S Ryd( 4S) 0.00024 3.06671 65 B 9 px Val( 2p) 0.71111 0.23974 66 B 9 px Ryd( 3p) 0.00353 0.57675 67 B 9 py Val( 2p) 0.57350 0.23101 68 B 9 py Ryd( 3p) 0.00423 0.49526 69 B 9 pz Val( 2p) 0.37698 0.02926 70 B 9 pz Ryd( 3p) 0.00051 0.44329 71 B 9 dxy Ryd( 3d) 0.00141 2.35070 72 B 9 dxz Ryd( 3d) 0.00079 1.55735 73 B 9 dyz Ryd( 3d) 0.00111 1.59695 74 B 9 dx2y2 Ryd( 3d) 0.00164 2.19893 75 B 9 dz2 Ryd( 3d) 0.00046 1.96767 76 N 10 S Cor( 1S) 1.99932 -14.12607 77 N 10 S Val( 2S) 1.38050 -0.58704 78 N 10 S Ryd( 3S) 0.00024 1.82719 79 N 10 S Ryd( 4S) 0.00003 3.60547 80 N 10 px Val( 2p) 1.50922 -0.24967 81 N 10 px Ryd( 3p) 0.00199 1.29082 82 N 10 py Val( 2p) 1.56905 -0.26569 83 N 10 py Ryd( 3p) 0.00173 1.22303 84 N 10 pz Val( 2p) 1.62003 -0.21988 85 N 10 pz Ryd( 3p) 0.00006 0.82623 86 N 10 dxy Ryd( 3d) 0.00030 2.65293 87 N 10 dxz Ryd( 3d) 0.00014 1.95472 88 N 10 dyz Ryd( 3d) 0.00007 1.99350 89 N 10 dx2y2 Ryd( 3d) 0.00027 2.60179 90 N 10 dz2 Ryd( 3d) 0.00040 2.38754 91 N 11 S Cor( 1S) 1.99932 -14.12607 92 N 11 S Val( 2S) 1.38050 -0.58704 93 N 11 S Ryd( 3S) 0.00024 1.82719 94 N 11 S Ryd( 4S) 0.00003 3.60547 95 N 11 px Val( 2p) 1.50922 -0.24967 96 N 11 px Ryd( 3p) 0.00199 1.29082 97 N 11 py Val( 2p) 1.56905 -0.26569 98 N 11 py Ryd( 3p) 0.00173 1.22303 99 N 11 pz Val( 2p) 1.62003 -0.21988 100 N 11 pz Ryd( 3p) 0.00006 0.82623 101 N 11 dxy Ryd( 3d) 0.00030 2.65293 102 N 11 dxz Ryd( 3d) 0.00014 1.95472 103 N 11 dyz Ryd( 3d) 0.00007 1.99350 104 N 11 dx2y2 Ryd( 3d) 0.00027 2.60179 105 N 11 dz2 Ryd( 3d) 0.00040 2.38754 106 N 12 S Cor( 1S) 1.99932 -14.12607 107 N 12 S Val( 2S) 1.38050 -0.58704 108 N 12 S Ryd( 3S) 0.00024 1.82719 109 N 12 S Ryd( 4S) 0.00003 3.60547 110 N 12 px Val( 2p) 1.59896 -0.27370 111 N 12 px Ryd( 3p) 0.00160 1.18914 112 N 12 py Val( 2p) 1.47931 -0.24166 113 N 12 py Ryd( 3p) 0.00212 1.32472 114 N 12 pz Val( 2p) 1.62003 -0.21988 115 N 12 pz Ryd( 3p) 0.00006 0.82623 116 N 12 dxy Ryd( 3d) 0.00026 2.57622 117 N 12 dxz Ryd( 3d) 0.00004 2.01289 118 N 12 dyz Ryd( 3d) 0.00017 1.93533 119 N 12 dx2y2 Ryd( 3d) 0.00032 2.67850 120 N 12 dz2 Ryd( 3d) 0.00040 2.38754 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.08271 0.00000 1.08180 0.00092 1.08271 H 2 0.43917 0.00000 0.55864 0.00219 0.56083 H 3 -0.08271 0.00000 1.08180 0.00092 1.08271 H 4 0.43917 0.00000 0.55864 0.00219 0.56083 H 5 -0.08271 0.00000 1.08180 0.00092 1.08271 H 6 0.43917 0.00000 0.55864 0.00219 0.56083 B 7 0.72691 1.99907 2.25923 0.01478 4.27309 B 8 0.72691 1.99907 2.25923 0.01478 4.27309 B 9 0.72691 1.99907 2.25923 0.01478 4.27309 N 10 -1.08337 1.99932 6.07881 0.00524 8.08337 N 11 -1.08337 1.99932 6.07881 0.00524 8.08337 N 12 -1.08337 1.99932 6.07881 0.00524 8.08337 ======================================================================= * 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( 1.08) H 2 1S( 0.56) H 3 1S( 1.08) H 4 1S( 0.56) H 5 1S( 1.08) H 6 1S( 0.56) B 7 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.60)2p( 1.66)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.70) N 11 [core]2S( 1.38)2p( 4.70) N 12 [core]2S( 1.38)2p( 4.70) 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 40.65113 1.34887 6 12 0 3 3 3 0.03 2(2) 1.90 40.65113 1.34887 6 12 0 3 3 3 0.03 3(1) 1.80 41.24430 0.75570 6 15 0 0 0 3 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99518 ( 99.960% of 12) Valence Lewis 29.24912 ( 97.497% of 30) ================== ============================ Total Lewis 41.24430 ( 98.201% of 42) ----------------------------------------------------- Valence non-Lewis 0.70924 ( 1.689% of 42) Rydberg non-Lewis 0.04646 ( 0.111% of 42) ================== ============================ Total non-Lewis 0.75570 ( 1.799% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98393) BD ( 1) H 1 - B 8 ( 54.39%) 0.7375* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 -0.0184 0.0106 0.0000 ( 45.61%) 0.6753* B 8 s( 37.03%)p 1.70( 62.92%)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 2. (1.98242) BD ( 1) H 2 - N 12 ( 27.66%) 0.5259* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 0.0000 -0.0316 0.0000 ( 72.34%) 0.8505* N 12 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4542 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 3. (1.98393) BD ( 1) H 3 - B 9 ( 54.39%) 0.7375* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0184 0.0106 0.0000 ( 45.61%) 0.6753* B 9 s( 37.03%)p 1.70( 62.92%)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 4. (1.98242) BD ( 1) H 4 - N 10 ( 27.66%) 0.5259* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0274 0.0158 0.0000 ( 72.34%) 0.8505* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4542 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 5. (1.98393) BD ( 1) H 5 - B 7 ( 54.39%) 0.7375* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0000 -0.0212 0.0000 ( 45.61%) 0.6753* B 7 s( 37.03%)p 1.70( 62.92%)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 6. (1.98242) BD ( 1) H 6 - N 11 ( 27.66%) 0.5259* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0274 -0.0158 0.0000 ( 72.34%) 0.8505* N 11 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -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 7. (1.98273) BD ( 1) B 7 - N 10 ( 24.00%) 0.4899* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7041 -0.0532 -0.4294 0.0139 0.0000 0.0000 0.0375 0.0000 0.0000 0.0182 -0.0201 ( 76.00%) 0.8718* N 10 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 8. (1.81789) BD ( 2) B 7 - N 10 ( 12.07%) 0.3474* B 7 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 ( 87.93%) 0.9377* N 10 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 9. (1.98273) BD ( 1) B 7 - N 11 ( 24.00%) 0.4899* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 0.7041 0.0532 -0.4294 0.0139 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0182 -0.0201 ( 76.00%) 0.8718* N 11 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 10. (1.98273) BD ( 1) B 8 - N 11 ( 24.00%) 0.4899* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 0.0199 -0.0387 -0.8245 -0.0392 0.0000 0.0000 0.0030 0.0000 0.0000 0.0416 0.0201 ( 76.00%) 0.8718* N 11 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 -0.0754 -0.0168 0.7729 -0.0019 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0083 0.0092 11. (1.81789) BD ( 2) B 8 - N 11 ( 12.07%) 0.3474* B 8 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 ( 87.93%) 0.9377* N 11 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. (1.98273) BD ( 1) B 8 - N 12 ( 24.00%) 0.4899* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7240 -0.0146 -0.3950 -0.0531 0.0000 0.0000 0.0345 0.0000 0.0000 0.0234 -0.0201 ( 76.00%) 0.8718* N 12 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 13. (1.98273) BD ( 1) B 9 - N 10 ( 24.00%) 0.4899* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.0199 0.0387 -0.8245 -0.0392 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0416 0.0201 ( 76.00%) 0.8718* N 10 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 0.0754 0.0168 0.7729 -0.0019 0.0000 0.0000 0.0018 0.0000 0.0000 0.0083 0.0092 14. (1.98273) BD ( 1) B 9 - N 12 ( 24.00%) 0.4899* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7240 -0.0146 0.3950 0.0531 0.0000 0.0000 0.0345 0.0000 0.0000 -0.0234 0.0201 ( 76.00%) 0.8718* N 12 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 15. (1.81789) BD ( 2) B 9 - N 12 ( 12.07%) 0.3474* B 9 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 ( 87.93%) 0.9377* N 12 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 16. (1.99907) CR ( 1) B 7 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 17. (1.99907) CR ( 1) B 8 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 18. (1.99907) CR ( 1) B 9 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 19. (1.99933) CR ( 1) N 10 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 20. (1.99933) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99933) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00038) RY*( 1) H 1 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0539 -0.0311 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.32%)p99.99( 99.68%) 24. (0.00002) RY*( 3) H 1 s( 0.11%)p99.99( 99.89%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00100) RY*( 1) H 2 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.0000 0.1459 0.0000 27. (0.00031) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00030) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 29. (0.00001) RY*( 4) H 2 s( 2.23%)p43.86( 97.77%) 30. (0.00038) RY*( 1) H 3 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 -0.0539 -0.0311 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.32%)p99.99( 99.68%) 32. (0.00002) RY*( 3) H 3 s( 0.11%)p99.99( 99.89%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00100) RY*( 1) H 4 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 0.1264 -0.0730 0.0000 35. (0.00031) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 36. (0.00030) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 37. (0.00001) RY*( 4) H 4 s( 2.23%)p43.86( 97.77%) 38. (0.00038) RY*( 1) H 5 s( 99.61%)p 0.00( 0.39%) 0.0007 0.9981 0.0000 0.0622 0.0000 39. (0.00002) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 3) H 5 s( 0.43%)p99.99( 99.57%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00100) RY*( 1) H 6 s( 97.87%)p 0.02( 2.13%) -0.0070 0.9893 -0.1264 -0.0730 0.0000 43. (0.00031) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 44. (0.00030) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 45. (0.00001) RY*( 4) H 6 s( 2.23%)p43.86( 97.77%) 46. (0.00338) RY*( 1) B 7 s( 0.04%)p99.99( 80.44%)d99.99( 19.52%) 0.0000 -0.0033 0.0166 -0.0127 0.0000 0.0000 0.0398 0.8960 0.0000 0.0000 0.0000 0.0000 0.0000 0.4379 0.0584 47. (0.00272) RY*( 2) B 7 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 48. (0.00217) RY*( 3) B 7 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 49. (0.00078) RY*( 4) B 7 s( 91.36%)p 0.02( 1.39%)d 0.08( 7.26%) 0.0000 0.0111 0.9541 0.0552 0.0000 0.0000 -0.0239 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2693 0.0075 50. (0.00048) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0551 -0.0254 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 51. (0.00026) RY*( 6) B 7 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0644 0.9217 0.0000 0.0000 0.0121 -0.1586 0.0000 0.0000 0.0000 0.0000 0.0000 0.3478 -0.0008 52. (0.00016) RY*( 7) B 7 s( 0.00%)p 1.00( 62.81%)d 0.59( 37.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7925 0.0000 0.0199 -0.6095 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 37.32%)d 1.68( 62.68%) 54. (0.00000) RY*( 9) B 7 s( 23.18%)p 0.67( 15.51%)d 2.65( 61.32%) 55. (0.00001) RY*(10) B 7 s( 0.09%)p 3.47( 0.30%)d99.99( 99.62%) 56. (0.00338) RY*( 1) B 8 s( 0.04%)p99.99( 80.44%)d99.99( 19.52%) 0.0000 -0.0033 0.0166 -0.0127 0.0344 0.7760 -0.0199 -0.4480 0.0000 0.0000 0.3792 0.0000 0.0000 -0.2189 0.0584 57. (0.00272) RY*( 2) B 8 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 0.0255 0.0000 58. (0.00217) RY*( 3) B 8 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 59. (0.00078) RY*( 4) B 8 s( 91.36%)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 60. (0.00048) RY*( 5) B 8 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 -0.0220 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 61. (0.00026) RY*( 6) B 8 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0644 0.9217 0.0105 -0.1373 -0.0061 0.0793 0.0000 0.0000 0.3012 0.0000 0.0000 -0.1739 -0.0008 62. (0.00016) RY*( 7) B 8 s( 0.00%)p 1.00( 62.81%)d 0.59( 37.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7925 0.0000 -0.5378 0.2875 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 23.18%)p 0.67( 15.51%)d 2.65( 61.31%) 64. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 37.32%)d 1.68( 62.68%) 65. (0.00001) RY*(10) B 8 s( 0.09%)p 3.39( 0.29%)d99.99( 99.62%) 66. (0.00338) RY*( 1) B 9 s( 0.04%)p99.99( 80.44%)d99.99( 19.52%) 0.0000 -0.0033 0.0166 -0.0127 -0.0344 -0.7760 -0.0199 -0.4480 0.0000 0.0000 -0.3792 0.0000 0.0000 -0.2189 0.0584 67. (0.00272) RY*( 2) B 9 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 0.0255 0.0000 68. (0.00217) RY*( 3) B 9 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 69. (0.00078) RY*( 4) B 9 s( 91.36%)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 70. (0.00048) RY*( 5) B 9 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 -0.0220 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00026) RY*( 6) B 9 s( 85.38%)p 0.03( 2.53%)d 0.14( 12.09%) 0.0000 -0.0054 0.0644 0.9217 -0.0105 0.1373 -0.0061 0.0793 0.0000 0.0000 -0.3012 0.0000 0.0000 -0.1739 -0.0008 72. (0.00016) RY*( 7) B 9 s( 0.00%)p 1.00( 62.81%)d 0.59( 37.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0012 0.7925 0.0000 0.5179 0.3220 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 23.18%)p 0.67( 15.51%)d 2.65( 61.31%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 37.32%)d 1.68( 62.68%) 75. (0.00001) RY*(10) B 9 s( 0.09%)p 3.39( 0.29%)d99.99( 99.62%) 76. (0.00159) RY*( 1) N 10 s( 0.88%)p99.99( 91.19%)d 9.06( 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 -0.0089 77. (0.00148) RY*( 2) N 10 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 78. (0.00017) RY*( 3) N 10 s( 93.01%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0635 -0.0029 0.0399 0.0017 -0.0230 0.0000 0.0000 -0.1431 0.0000 0.0000 0.0826 -0.2011 79. (0.00010) RY*( 4) N 10 s( 0.00%)p 1.00( 60.44%)d 0.65( 39.56%) 80. (0.00004) RY*( 5) N 10 s( 59.35%)p 0.05( 2.90%)d 0.64( 37.75%) 81. (0.00004) RY*( 6) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00004) RY*( 7) N 10 s( 5.69%)p 0.18( 1.00%)d16.41( 93.31%) 83. (0.00001) RY*( 8) N 10 s( 35.91%)p 0.15( 5.47%)d 1.63( 58.62%) 84. (0.00001) RY*( 9) N 10 s( 5.22%)p 0.00( 0.02%)d18.16( 94.76%) 85. (0.00000) RY*(10) N 10 s( 0.00%)p 1.00( 39.57%)d 1.53( 60.43%) 86. (0.00159) RY*( 1) N 11 s( 0.88%)p99.99( 91.19%)d 9.06( 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 -0.0089 87. (0.00148) RY*( 2) N 11 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 88. (0.00017) RY*( 3) N 11 s( 93.01%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0635 0.0029 -0.0399 0.0017 -0.0230 0.0000 0.0000 0.1431 0.0000 0.0000 0.0826 -0.2011 89. (0.00010) RY*( 4) N 11 s( 0.00%)p 1.00( 60.44%)d 0.65( 39.56%) 90. (0.00004) RY*( 5) N 11 s( 59.35%)p 0.05( 2.90%)d 0.64( 37.75%) 91. (0.00004) RY*( 6) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 92. (0.00004) RY*( 7) N 11 s( 5.69%)p 0.18( 1.00%)d16.41( 93.31%) 93. (0.00001) RY*( 8) N 11 s( 35.91%)p 0.15( 5.47%)d 1.63( 58.62%) 94. (0.00001) RY*( 9) N 11 s( 5.22%)p 0.00( 0.02%)d18.16( 94.76%) 95. (0.00000) RY*(10) N 11 s( 0.00%)p 1.00( 39.57%)d 1.53( 60.43%) 96. (0.00159) RY*( 1) N 12 s( 0.88%)p99.99( 91.19%)d 9.06( 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 -0.0089 97. (0.00148) RY*( 2) N 12 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 -0.0886 0.0000 0.0000 0.0000 0.0000 98. (0.00017) RY*( 3) N 12 s( 93.01%)p 0.00( 0.21%)d 0.07( 6.77%) 0.0000 -0.0029 0.9623 -0.0635 0.0000 0.0000 -0.0034 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1653 -0.2011 99. (0.00010) RY*( 4) N 12 s( 0.00%)p 1.00( 60.44%)d 0.65( 39.56%) 100. (0.00004) RY*( 5) N 12 s( 65.04%)p 0.05( 3.10%)d 0.49( 31.86%) 101. (0.00004) RY*( 6) N 12 s( 0.00%)p 1.00( 0.80%)d99.99( 99.20%) 102. (0.00004) RY*( 7) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00001) RY*( 8) N 12 s( 35.90%)p 0.15( 5.47%)d 1.63( 58.64%) 104. (0.00001) RY*( 9) N 12 s( 5.23%)p 0.00( 0.02%)d18.10( 94.75%) 105. (0.00000) RY*(10) N 12 s( 0.00%)p 1.00( 39.57%)d 1.53( 60.43%) 106. (0.00704) BD*( 1) H 1 - B 8 ( 45.61%) 0.6753* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0184 -0.0106 0.0000 ( 54.39%) -0.7375* B 8 s( 37.03%)p 1.70( 62.92%)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 107. (0.01503) BD*( 1) H 2 - N 12 ( 72.34%) 0.8505* H 2 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 0.0000 -0.0316 0.0000 ( 27.66%) -0.5259* N 12 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4542 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 108. (0.00704) BD*( 1) H 3 - B 9 ( 45.61%) 0.6753* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0184 -0.0106 0.0000 ( 54.39%) -0.7375* B 9 s( 37.03%)p 1.70( 62.92%)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 109. (0.01503) BD*( 1) H 4 - N 10 ( 72.34%) 0.8505* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 -0.0024 -0.0274 0.0158 0.0000 ( 27.66%) -0.5259* N 10 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) 0.0002 -0.4542 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 110. (0.00704) BD*( 1) H 5 - B 7 ( 45.61%) 0.6753* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 0.0000 0.0212 0.0000 ( 54.39%) -0.7375* B 7 s( 37.03%)p 1.70( 62.92%)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 111. (0.01503) BD*( 1) H 6 - N 11 ( 72.34%) 0.8505* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0024 -0.0274 -0.0158 0.0000 ( 27.66%) -0.5259* N 11 s( 20.63%)p 3.85( 79.35%)d 0.00( 0.02%) -0.0002 0.4542 -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 112. (0.01751) BD*( 1) B 7 - N 10 ( 76.00%) 0.8718* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7041 -0.0532 -0.4294 0.0139 0.0000 0.0000 0.0375 0.0000 0.0000 0.0182 -0.0201 ( 24.00%) -0.4899* N 10 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 113. (0.17932) BD*( 2) B 7 - N 10 ( 87.93%) 0.9377* B 7 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 ( 12.07%) -0.3474* N 10 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 114. (0.01751) BD*( 1) B 7 - N 11 ( 76.00%) 0.8718* B 7 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 0.7041 0.0532 -0.4294 0.0139 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0182 -0.0201 ( 24.00%) -0.4899* N 11 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 115. (0.01751) BD*( 1) B 8 - N 11 ( 76.00%) 0.8718* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 0.0199 -0.0387 -0.8245 -0.0392 0.0000 0.0000 0.0030 0.0000 0.0000 0.0416 0.0201 ( 24.00%) -0.4899* N 11 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 -0.0754 -0.0168 0.7729 -0.0019 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0083 0.0092 116. (0.17932) BD*( 2) B 8 - N 11 ( 87.93%) 0.9377* B 8 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 ( 12.07%) -0.3474* N 11 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 117. (0.01751) BD*( 1) B 8 - N 12 ( 76.00%) 0.8718* B 8 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) -0.0005 0.5607 -0.0140 0.0054 -0.7240 -0.0146 -0.3950 -0.0531 0.0000 0.0000 0.0345 0.0000 0.0000 0.0234 -0.0201 ( 24.00%) -0.4899* N 12 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 118. (0.01751) BD*( 1) B 9 - N 10 ( 76.00%) 0.8718* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.0199 0.0387 -0.8245 -0.0392 0.0000 0.0000 -0.0030 0.0000 0.0000 0.0416 0.0201 ( 24.00%) -0.4899* N 10 s( 39.66%)p 1.52( 60.33%)d 0.00( 0.02%) 0.0000 -0.6297 -0.0023 -0.0005 0.0754 0.0168 0.7729 -0.0019 0.0000 0.0000 0.0018 0.0000 0.0000 0.0083 0.0092 119. (0.01751) BD*( 1) B 9 - N 12 ( 76.00%) 0.8718* B 9 s( 31.47%)p 2.17( 68.32%)d 0.01( 0.21%) 0.0005 -0.5607 0.0140 -0.0054 -0.7240 -0.0146 0.3950 0.0531 0.0000 0.0000 0.0345 0.0000 0.0000 -0.0234 0.0201 ( 24.00%) -0.4899* N 12 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 120. (0.17932) BD*( 2) B 9 - N 12 ( 87.93%) 0.9377* B 9 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 ( 12.07%) -0.3474* N 12 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 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 7. BD ( 1) B 7 - N 10 90.0 210.0 90.0 208.8 1.2 90.0 36.8 6.8 8. BD ( 2) B 7 - N 10 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 330.0 90.0 331.2 1.2 90.0 143.2 6.8 10. BD ( 1) B 8 - N 11 90.0 90.0 90.0 88.8 1.2 90.0 276.8 6.8 11. BD ( 2) B 8 - N 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 210.0 90.0 211.2 1.2 90.0 23.2 6.8 13. BD ( 1) B 9 - N 10 90.0 90.0 90.0 91.2 1.2 90.0 263.2 6.8 14. BD ( 1) B 9 - N 12 90.0 330.0 90.0 328.8 1.2 90.0 156.8 6.8 15. BD ( 2) B 9 - N 12 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 330.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 86. RY*( 1) N 11 0.87 1.95 0.037 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.87 1.95 0.037 1. BD ( 1) H 1 - B 8 /114. BD*( 1) B 7 - N 11 3.97 0.98 0.056 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - N 12 3.97 0.98 0.056 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.79 1.51 0.031 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.79 1.51 0.031 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 2.69 1.13 0.049 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 0.97 1.13 0.030 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 2.69 1.13 0.049 2. BD ( 1) H 2 - N 12 /119. BD*( 1) B 9 - N 12 0.97 1.13 0.030 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.87 1.95 0.037 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.87 1.95 0.037 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.97 0.98 0.056 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 12 3.97 0.98 0.056 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.79 1.51 0.031 4. BD ( 1) H 4 - N 10 / 66. RY*( 1) B 9 0.79 1.51 0.031 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 0.97 1.13 0.030 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 2.69 1.13 0.049 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 0.97 1.13 0.030 4. BD ( 1) H 4 - N 10 /119. BD*( 1) B 9 - N 12 2.69 1.13 0.049 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.87 1.95 0.037 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.87 1.95 0.037 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.97 0.98 0.056 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.97 0.98 0.056 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.79 1.51 0.031 6. BD ( 1) H 6 - N 11 / 56. RY*( 1) B 8 0.79 1.51 0.031 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 2.69 1.13 0.049 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 0.97 1.13 0.030 6. BD ( 1) H 6 - N 11 /115. BD*( 1) B 8 - N 11 0.97 1.13 0.030 6. BD ( 1) H 6 - N 11 /117. BD*( 1) B 8 - N 12 2.69 1.13 0.049 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.33 1.13 0.035 7. BD ( 1) B 7 - N 10 / 87. RY*( 2) N 11 0.76 1.93 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 9 1.61 1.37 0.042 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 0.96 1.04 0.028 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 2.07 1.04 0.041 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 6.10 1.27 0.079 8. BD ( 2) B 7 - N 10 / 36. RY*( 3) H 4 0.57 2.48 0.035 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 1.04 1.88 0.041 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.43 1.10 0.037 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.78 0.35 0.015 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 12 40.73 0.35 0.107 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.33 1.13 0.035 9. BD ( 1) B 7 - N 11 / 77. RY*( 2) N 10 0.76 1.93 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 8 1.61 1.37 0.042 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 2.07 1.04 0.041 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 0.96 1.04 0.028 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 6.10 1.27 0.079 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.33 1.13 0.035 10. BD ( 1) B 8 - N 11 / 97. RY*( 2) N 12 0.76 1.93 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 2.07 1.04 0.041 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.61 1.37 0.042 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 11 0.96 1.04 0.028 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 6.10 1.27 0.079 11. BD ( 2) B 8 - N 11 / 44. RY*( 3) H 6 0.57 2.48 0.035 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 1.04 1.88 0.041 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.43 1.10 0.037 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 40.73 0.35 0.107 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.78 0.35 0.015 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.33 1.13 0.035 12. BD ( 1) B 8 - N 12 / 87. RY*( 2) N 11 0.76 1.93 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 0.96 1.04 0.028 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.61 1.37 0.042 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 11 2.07 1.04 0.041 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 6.10 1.27 0.079 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.33 1.13 0.035 13. BD ( 1) B 9 - N 10 / 97. RY*( 2) N 12 0.76 1.93 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 2.07 1.04 0.041 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 10 0.96 1.04 0.028 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.61 1.37 0.042 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 6.10 1.27 0.079 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.33 1.13 0.035 14. BD ( 1) B 9 - N 12 / 77. RY*( 2) N 10 0.76 1.93 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.61 1.37 0.042 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 0.96 1.04 0.028 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 10 2.07 1.04 0.041 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 6.10 1.27 0.079 15. BD ( 2) B 9 - N 12 / 28. RY*( 3) H 2 0.57 2.48 0.035 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 1.04 1.88 0.041 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.43 1.10 0.037 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 40.73 0.35 0.107 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.78 0.35 0.015 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 1.17 6.95 0.081 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 1.17 6.95 0.081 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.17 7.17 0.112 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.17 7.17 0.112 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 1.17 6.95 0.081 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 11 1.17 6.95 0.081 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.17 7.17 0.112 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.17 7.17 0.112 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 1.17 6.95 0.081 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 10 1.17 6.95 0.081 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.17 7.17 0.112 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.17 7.17 0.112 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.86 14.55 0.147 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.86 14.55 0.147 19. CR ( 1) N 10 /109. BD*( 1) H 4 - N 10 0.51 14.46 0.077 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 1.03 14.69 0.110 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 1.03 14.69 0.110 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.86 14.55 0.147 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.86 14.55 0.147 20. CR ( 1) N 11 /111. BD*( 1) H 6 - N 11 0.51 14.46 0.077 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 1.03 14.69 0.110 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 1.03 14.69 0.110 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.86 14.55 0.147 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.86 14.55 0.147 21. CR ( 1) N 12 /107. BD*( 1) H 2 - N 12 0.51 14.46 0.077 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 1.03 14.69 0.110 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 1.03 14.69 0.110 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.58 1.53 0.088 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.97 0.74 0.114 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.58 1.53 0.088 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.97 0.74 0.114 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.58 1.53 0.088 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 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 - B 8 1.98393 -0.41387 114(v),119(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98242 -0.57198 115(v),118(v),117(g),119(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98393 -0.41387 112(v),117(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98242 -0.57198 114(v),119(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98393 -0.41387 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98242 -0.57198 112(v),117(v),114(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98273 -0.70611 118(g),111(v),108(v),67(v) 109(g),87(v) 8. BD ( 2) B 7 - N 10 1.81789 -0.27189 120(v),72(v),68(v),113(g) 36(v) 9. BD ( 1) B 7 - N 11 1.98273 -0.70611 115(g),109(v),106(v),57(v) 111(g),77(v) 10. BD ( 1) B 8 - N 11 1.98273 -0.70611 114(g),107(v),110(v),47(v) 111(g),97(v) 11. BD ( 2) B 8 - N 11 1.81789 -0.27189 113(v),52(v),48(v),116(g) 44(v) 12. BD ( 1) B 8 - N 12 1.98273 -0.70611 119(g),111(v),108(v),67(v) 107(g),87(v) 13. BD ( 1) B 9 - N 10 1.98273 -0.70611 112(g),107(v),110(v),47(v) 109(g),97(v) 14. BD ( 1) B 9 - N 12 1.98273 -0.70611 117(g),109(v),106(v),57(v) 107(g),77(v) 15. BD ( 2) B 9 - N 12 1.81789 -0.27189 116(v),62(v),58(v),120(g) 28(v) 16. CR ( 1) B 7 1.99907 -6.61328 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99907 -6.61328 114(v),119(v),107(v),111(v) 18. CR ( 1) B 9 1.99907 -6.61328 112(v),117(v),107(v),109(v) 19. CR ( 1) N 10 1.99933 -14.12634 47(v),67(v),112(g),118(g) 109(g) 20. CR ( 1) N 11 1.99933 -14.12634 47(v),57(v),114(g),115(g) 111(g) 21. CR ( 1) N 12 1.99933 -14.12634 57(v),67(v),117(g),119(g) 107(g) 22. RY*( 1) H 1 0.00038 0.74441 23. RY*( 2) H 1 0.00001 2.95333 24. RY*( 3) H 1 0.00002 2.62912 25. RY*( 4) H 1 0.00001 2.29020 26. RY*( 1) H 2 0.00100 0.77422 27. RY*( 2) H 2 0.00031 2.43893 28. RY*( 3) H 2 0.00030 2.21183 29. RY*( 4) H 2 0.00001 2.83899 30. RY*( 1) H 3 0.00038 0.74441 31. RY*( 2) H 3 0.00001 2.95333 32. RY*( 3) H 3 0.00002 2.62912 33. RY*( 4) H 3 0.00001 2.29020 34. RY*( 1) H 4 0.00100 0.77422 35. RY*( 2) H 4 0.00031 2.43893 36. RY*( 3) H 4 0.00030 2.21183 37. RY*( 4) H 4 0.00001 2.83899 38. RY*( 1) H 5 0.00038 0.74441 39. RY*( 2) H 5 0.00002 2.46786 40. RY*( 3) H 5 0.00001 3.11460 41. RY*( 4) H 5 0.00001 2.29020 42. RY*( 1) H 6 0.00100 0.77422 43. RY*( 2) H 6 0.00031 2.43893 44. RY*( 3) H 6 0.00030 2.21183 45. RY*( 4) H 6 0.00001 2.83899 46. RY*( 1) B 7 0.00338 0.93972 47. RY*( 2) B 7 0.00272 0.42660 48. RY*( 3) B 7 0.00217 1.61241 49. RY*( 4) B 7 0.00078 0.83756 50. RY*( 5) B 7 0.00048 2.10806 51. RY*( 6) B 7 0.00026 2.80164 52. RY*( 7) B 7 0.00016 0.82506 53. RY*( 8) B 7 0.00000 1.15979 54. RY*( 9) B 7 0.00000 2.29000 55. RY*( 10) B 7 0.00001 1.95466 56. RY*( 1) B 8 0.00338 0.93972 57. RY*( 2) B 8 0.00272 0.42660 58. RY*( 3) B 8 0.00217 1.61241 59. RY*( 4) B 8 0.00078 0.83756 60. RY*( 5) B 8 0.00048 2.10806 61. RY*( 6) B 8 0.00026 2.80164 62. RY*( 7) B 8 0.00016 0.82506 63. RY*( 8) B 8 0.00000 2.28971 64. RY*( 9) B 8 0.00000 1.15979 65. RY*( 10) B 8 0.00001 1.95496 66. RY*( 1) B 9 0.00338 0.93972 67. RY*( 2) B 9 0.00272 0.42660 68. RY*( 3) B 9 0.00217 1.61241 69. RY*( 4) B 9 0.00078 0.83756 70. RY*( 5) B 9 0.00048 2.10806 71. RY*( 6) B 9 0.00026 2.80164 72. RY*( 7) B 9 0.00016 0.82506 73. RY*( 8) B 9 0.00000 2.28971 74. RY*( 9) B 9 0.00000 1.15979 75. RY*( 10) B 9 0.00001 1.95496 76. RY*( 1) N 10 0.00159 1.53583 77. RY*( 2) N 10 0.00148 1.22022 78. RY*( 3) N 10 0.00017 1.82126 79. RY*( 4) N 10 0.00010 1.22588 80. RY*( 5) N 10 0.00004 3.04018 81. RY*( 6) N 10 0.00004 2.01285 82. RY*( 7) N 10 0.00004 2.59064 83. RY*( 8) N 10 0.00001 3.02040 84. RY*( 9) N 10 0.00001 2.35688 85. RY*( 10) N 10 0.00000 1.53535 86. RY*( 1) N 11 0.00159 1.53583 87. RY*( 2) N 11 0.00148 1.22022 88. RY*( 3) N 11 0.00017 1.82126 89. RY*( 4) N 11 0.00010 1.22588 90. RY*( 5) N 11 0.00004 3.04018 91. RY*( 6) N 11 0.00004 2.01285 92. RY*( 7) N 11 0.00004 2.59064 93. RY*( 8) N 11 0.00001 3.02040 94. RY*( 9) N 11 0.00001 2.35688 95. RY*( 10) N 11 0.00000 1.53535 96. RY*( 1) N 12 0.00159 1.53583 97. RY*( 2) N 12 0.00148 1.22022 98. RY*( 3) N 12 0.00017 1.82126 99. RY*( 4) N 12 0.00010 1.22588 100. RY*( 5) N 12 0.00004 3.08783 101. RY*( 6) N 12 0.00004 2.54300 102. RY*( 7) N 12 0.00004 2.01285 103. RY*( 8) N 12 0.00001 3.02011 104. RY*( 9) N 12 0.00001 2.35717 105. RY*( 10) N 12 0.00000 1.53535 106. BD*( 1) H 1 - B 8 0.00704 0.66485 107. BD*( 1) H 2 - N 12 0.01503 0.33702 108. BD*( 1) H 3 - B 9 0.00704 0.66485 109. BD*( 1) H 4 - N 10 0.01503 0.33702 110. BD*( 1) H 5 - B 7 0.00704 0.66485 111. BD*( 1) H 6 - N 11 0.01503 0.33702 112. BD*( 1) B 7 - N 10 0.01751 0.56120 113. BD*( 2) B 7 - N 10 0.17932 0.08198 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01751 0.56120 115. BD*( 1) B 8 - N 11 0.01751 0.56120 116. BD*( 2) B 8 - N 11 0.17932 0.08198 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01751 0.56120 118. BD*( 1) B 9 - N 10 0.01751 0.56120 119. BD*( 1) B 9 - N 12 0.01751 0.56120 120. BD*( 2) B 9 - N 12 0.17932 0.08198 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.24430 ( 98.2007%) Valence non-Lewis 0.70924 ( 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 0.050835303 0.029349776 0.000000000 2 1 0.000000000 -0.062135127 0.000000000 3 1 -0.050835303 0.029349776 0.000000000 4 1 0.053810598 0.031067564 0.000000000 5 1 0.000000000 -0.058699552 0.000000000 6 1 -0.053810598 0.031067564 0.000000000 7 5 0.000000000 0.004539964 0.000000000 8 5 -0.003931724 -0.002269982 0.000000000 9 5 0.003931724 -0.002269982 0.000000000 10 7 -0.061159131 -0.035310241 0.000000000 11 7 0.061159131 -0.035310241 0.000000000 12 7 0.000000000 0.070620481 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070620481 RMS 0.032034194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062135127 RMS 0.023179660 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 0.33724 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.33733 0.42113 Eigenvalues --- 0.42113 0.46454 0.46454 0.46454 0.46454 RFO step: Lambda=-6.91404238D-02 EMin= 2.28683882D-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)= 0.04847747 RMS(Int)= 0.00021430 Iteration 2 RMS(Cart)= 0.00021867 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R2 2.07784 -0.06214 0.00000 -0.11195 -0.11195 1.96589 R3 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R4 2.07784 -0.06214 0.00000 -0.11195 -0.11195 1.96589 R5 2.07798 0.05870 0.00000 0.10578 0.10578 2.18375 R6 2.07784 -0.06214 0.00000 -0.11195 -0.11195 1.96589 R7 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R8 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R9 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R10 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R11 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 R12 2.63622 0.03132 0.00000 0.04298 0.04298 2.67920 A1 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A2 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A3 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06515 A4 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A5 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A6 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06515 A7 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A8 2.09435 0.00579 0.00000 0.01467 0.01467 2.10902 A9 2.09449 -0.01159 0.00000 -0.02935 -0.02935 2.06515 A10 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A11 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A12 2.09430 0.01159 0.00000 0.02935 0.02935 2.12364 A13 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A14 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A15 2.09430 0.01159 0.00000 0.02935 0.02935 2.12364 A16 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A17 2.09444 -0.00579 0.00000 -0.01467 -0.01467 2.07977 A18 2.09430 0.01159 0.00000 0.02935 0.02935 2.12364 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 0.062135 0.000450 NO RMS Force 0.023180 0.000300 NO Maximum Displacement 0.171169 0.001800 NO RMS Displacement 0.048551 0.001200 NO Predicted change in Energy=-3.520454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.238836 1.292592 0.000000 2 1 0 0.000000 2.445954 0.000000 3 1 0 -2.238836 1.292592 0.000000 4 1 0 -2.118258 -1.222977 0.000000 5 1 0 0.000000 -2.585185 0.000000 6 1 0 2.118258 -1.222977 0.000000 7 5 0 0.000000 -1.429592 0.000000 8 5 0 1.238063 0.714796 0.000000 9 5 0 -1.238063 0.714796 0.000000 10 7 0 -1.217329 -0.702825 0.000000 11 7 0 1.217329 -0.702825 0.000000 12 7 0 0.000000 1.405651 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518458 0.000000 3 H 4.477672 2.518458 0.000000 4 H 5.031139 4.236517 2.518458 0.000000 5 H 4.477672 5.031139 4.477672 2.518458 0.000000 6 H 2.518458 4.236517 5.031139 4.236517 2.518458 7 B 3.524581 3.875546 3.524581 2.128311 1.155593 8 B 1.155593 2.128311 3.524581 3.875546 3.524581 9 B 3.524581 2.128311 1.155593 2.128311 3.524581 10 N 3.990836 3.375900 2.241689 1.040303 2.241689 11 N 2.241689 3.375900 3.990836 3.375900 2.241689 12 N 2.241689 1.040303 2.241689 3.375900 3.990836 6 7 8 9 10 6 H 0.000000 7 B 2.128311 0.000000 8 B 2.128311 2.476126 0.000000 9 B 3.875546 2.476126 2.476126 0.000000 10 N 3.375900 1.417773 2.835243 1.417773 0.000000 11 N 1.040303 1.417773 1.417773 2.835243 2.434659 12 N 3.375900 2.835243 1.417773 1.417773 2.434659 11 12 11 N 0.000000 12 N 2.434659 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 -2.585185 0.000000 2 1 0 -2.118258 -1.222977 0.000000 3 1 0 -2.238836 1.292592 0.000000 4 1 0 0.000000 2.445954 0.000000 5 1 0 2.238836 1.292592 0.000000 6 1 0 2.118258 -1.222977 0.000000 7 5 0 1.238063 0.714796 0.000000 8 5 0 0.000000 -1.429592 0.000000 9 5 0 -1.238063 0.714796 0.000000 10 7 0 0.000000 1.405651 0.000000 11 7 0 1.217329 -0.702825 0.000000 12 7 0 -1.217329 -0.702825 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3536118 5.3536118 2.6768059 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 199.1088699090 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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. SCF Done: E(RB3LYP) = -242.678840460 A.U. after 9 cycles NFock= 9 Conv=0.95D-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 0.018279007 0.010553390 0.000000000 2 1 0.000000000 -0.025472496 0.000000000 3 1 -0.018279007 0.010553390 0.000000000 4 1 0.022059829 0.012736248 0.000000000 5 1 0.000000000 -0.021106779 0.000000000 6 1 -0.022059829 0.012736248 0.000000000 7 5 0.000000000 0.001456865 0.000000000 8 5 -0.001261682 -0.000728433 0.000000000 9 5 0.001261682 -0.000728433 0.000000000 10 7 -0.023297144 -0.013450612 0.000000000 11 7 0.023297144 -0.013450612 0.000000000 12 7 0.000000000 0.026901225 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026901225 RMS 0.012315784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025472496 RMS 0.008762514 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 0.22173 0.32694 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.34815 0.42227 Eigenvalues --- 0.42227 0.46454 0.46454 0.46454 0.46934 RFO step: Lambda=-1.63961432D-04 EMin= 2.28683882D-02 Quartic linear search produced a step of 0.59665. Iteration 1 RMS(Cart)= 0.02879531 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00007807 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18375 0.02111 0.06311 -0.00519 0.05792 2.24168 R2 1.96589 -0.02547 -0.06679 -0.00932 -0.07611 1.88978 R3 2.18375 0.02111 0.06311 -0.00519 0.05792 2.24168 R4 1.96589 -0.02547 -0.06679 -0.00932 -0.07611 1.88978 R5 2.18375 0.02111 0.06311 -0.00519 0.05792 2.24168 R6 1.96589 -0.02547 -0.06679 -0.00932 -0.07611 1.88978 R7 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 R8 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 R9 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 R10 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 R11 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 R12 2.67920 0.01062 0.02564 -0.00409 0.02155 2.70076 A1 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A2 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A3 2.06515 -0.00456 -0.01751 -0.00109 -0.01860 2.04655 A4 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A5 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A6 2.06515 -0.00456 -0.01751 -0.00109 -0.01860 2.04655 A7 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A8 2.10902 0.00228 0.00876 0.00054 0.00930 2.11832 A9 2.06515 -0.00456 -0.01751 -0.00109 -0.01860 2.04655 A10 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A11 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A12 2.12364 0.00456 0.01751 0.00109 0.01860 2.14224 A13 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A14 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A15 2.12364 0.00456 0.01751 0.00109 0.01860 2.14224 A16 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A17 2.07977 -0.00228 -0.00876 -0.00054 -0.00930 2.07047 A18 2.12364 0.00456 0.01751 0.00109 0.01860 2.14224 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 0.025472 0.000450 NO RMS Force 0.008763 0.000300 NO Maximum Displacement 0.093668 0.001800 NO RMS Displacement 0.028823 0.001200 NO Predicted change in Energy=-5.941891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.281762 1.317376 0.000000 2 1 0 0.000000 2.409059 0.000000 3 1 0 -2.281762 1.317376 0.000000 4 1 0 -2.086307 -1.204530 0.000000 5 1 0 0.000000 -2.634752 0.000000 6 1 0 2.086307 -1.204530 0.000000 7 5 0 0.000000 -1.448508 0.000000 8 5 0 1.254444 0.724254 0.000000 9 5 0 -1.254444 0.724254 0.000000 10 7 0 -1.220258 -0.704516 0.000000 11 7 0 1.220258 -0.704516 0.000000 12 7 0 0.000000 1.409032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529469 0.000000 3 H 4.563524 2.529469 0.000000 4 H 5.043811 4.172613 2.529469 0.000000 5 H 4.563524 5.043811 4.563524 2.529469 0.000000 6 H 2.529469 4.172613 5.043811 4.172613 2.529469 7 B 3.585603 3.857567 3.585603 2.100524 1.186244 8 B 1.186244 2.100524 3.585603 3.857567 3.585603 9 B 3.585603 2.100524 1.186244 2.100524 3.585603 10 N 4.043784 3.344156 2.283602 1.000027 2.283602 11 N 2.283602 3.344156 4.043784 3.344156 2.283602 12 N 2.283602 1.000027 2.283602 3.344156 4.043784 6 7 8 9 10 6 H 0.000000 7 B 2.100524 0.000000 8 B 2.100524 2.508889 0.000000 9 B 3.857567 2.508889 2.508889 0.000000 10 N 3.344156 1.429179 2.857540 1.429179 0.000000 11 N 1.000027 1.429179 1.429179 2.857540 2.440515 12 N 3.344156 2.857540 1.429179 1.429179 2.440515 11 12 11 N 0.000000 12 N 2.440515 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 -2.634752 0.000000 2 1 0 -2.086307 -1.204530 0.000000 3 1 0 -2.281762 1.317376 0.000000 4 1 0 0.000000 2.409059 0.000000 5 1 0 2.281762 1.317376 0.000000 6 1 0 2.086307 -1.204530 0.000000 7 5 0 1.254444 0.724254 0.000000 8 5 0 0.000000 -1.448508 0.000000 9 5 0 -1.254444 0.724254 0.000000 10 7 0 0.000000 1.409032 0.000000 11 7 0 1.220258 -0.704516 0.000000 12 7 0 -1.220258 -0.704516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2853436 5.2853436 2.6426718 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 198.1655701861 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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. SCF Done: E(RB3LYP) = -242.684238549 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.003731638 0.002154462 0.000000000 2 1 0.000000000 0.008852700 0.000000000 3 1 -0.003731638 0.002154462 0.000000000 4 1 -0.007666663 -0.004426350 0.000000000 5 1 0.000000000 -0.004308925 0.000000000 6 1 0.007666663 -0.004426350 0.000000000 7 5 0.000000000 0.002553184 0.000000000 8 5 -0.002211122 -0.001276592 0.000000000 9 5 0.002211122 -0.001276592 0.000000000 10 7 0.007121879 0.004111819 0.000000000 11 7 -0.007121879 0.004111819 0.000000000 12 7 0.000000000 -0.008223637 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852700 RMS 0.003775845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008852700 RMS 0.002357380 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= -5.40D-03 DEPred=-5.94D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4781D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-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 --- 0.21821 0.22000 0.22000 0.29903 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42282 0.42282 Eigenvalues --- 0.43428 0.46107 0.46454 0.46454 0.46454 RFO step: Lambda=-6.81386811D-04 EMin= 2.28683882D-02 Quartic linear search produced a step of -0.08014. Iteration 1 RMS(Cart)= 0.00721499 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24168 0.00431 -0.00464 0.01988 0.01524 2.25692 R2 1.88978 0.00885 0.00610 0.01409 0.02019 1.90997 R3 2.24168 0.00431 -0.00464 0.01988 0.01524 2.25692 R4 1.88978 0.00885 0.00610 0.01409 0.02019 1.90997 R5 2.24168 0.00431 -0.00464 0.01988 0.01524 2.25692 R6 1.88978 0.00885 0.00610 0.01409 0.02019 1.90997 R7 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 R8 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 R9 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 R10 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 R11 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 R12 2.70076 0.00120 -0.00173 0.00535 0.00362 2.70438 A1 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A2 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A3 2.04655 -0.00027 0.00149 -0.00378 -0.00229 2.04426 A4 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A5 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A6 2.04655 -0.00027 0.00149 -0.00378 -0.00229 2.04426 A7 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A8 2.11832 0.00013 -0.00075 0.00189 0.00115 2.11946 A9 2.04655 -0.00027 0.00149 -0.00378 -0.00229 2.04426 A10 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A11 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A12 2.14224 0.00027 -0.00149 0.00378 0.00229 2.14453 A13 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A14 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A15 2.14224 0.00027 -0.00149 0.00378 0.00229 2.14453 A16 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A17 2.07047 -0.00013 0.00075 -0.00189 -0.00115 2.06933 A18 2.14224 0.00027 -0.00149 0.00378 0.00229 2.14453 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 0.008853 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.021901 0.001800 NO RMS Displacement 0.007214 0.001200 NO Predicted change in Energy=-3.840133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291213 1.322832 0.000000 2 1 0 0.000000 2.420649 0.000000 3 1 0 -2.291213 1.322832 0.000000 4 1 0 -2.096343 -1.210324 0.000000 5 1 0 0.000000 -2.645665 0.000000 6 1 0 2.096343 -1.210324 0.000000 7 5 0 0.000000 -1.451357 0.000000 8 5 0 1.256912 0.725678 0.000000 9 5 0 -1.256912 0.725678 0.000000 10 7 0 -1.221041 -0.704968 0.000000 11 7 0 1.221041 -0.704968 0.000000 12 7 0 0.000000 1.409936 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540641 0.000000 3 H 4.582426 2.540641 0.000000 4 H 5.066314 4.192687 2.540641 0.000000 5 H 4.582426 5.066314 4.582426 2.540641 0.000000 6 H 2.540641 4.192687 5.066314 4.192687 2.540641 7 B 3.598025 3.872006 3.598025 2.110154 1.194308 8 B 1.194308 2.110154 3.598025 3.872006 3.598025 9 B 3.598025 2.110154 1.194308 2.110154 3.598025 10 N 4.055601 3.355655 2.292868 1.010713 2.292868 11 N 2.292868 3.355655 4.055601 3.355655 2.292868 12 N 2.292868 1.010713 2.292868 3.355655 4.055601 6 7 8 9 10 6 H 0.000000 7 B 2.110154 0.000000 8 B 2.110154 2.513824 0.000000 9 B 3.872006 2.513824 2.513824 0.000000 10 N 3.355655 1.431096 2.861293 1.431096 0.000000 11 N 1.010713 1.431096 1.431096 2.861293 2.442081 12 N 3.355655 2.861293 1.431096 1.431096 2.442081 11 12 11 N 0.000000 12 N 2.442081 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 -2.645665 0.000000 2 1 0 -2.096343 -1.210324 0.000000 3 1 0 -2.291213 1.322832 0.000000 4 1 0 0.000000 2.420649 0.000000 5 1 0 2.291213 1.322832 0.000000 6 1 0 2.096343 -1.210324 0.000000 7 5 0 1.256912 0.725678 0.000000 8 5 0 0.000000 -1.451357 0.000000 9 5 0 -1.256912 0.725678 0.000000 10 7 0 0.000000 1.409936 0.000000 11 7 0 1.221041 -0.704968 0.000000 12 7 0 -1.221041 -0.704968 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654258 5.2654258 2.6327129 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 197.6839999215 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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= 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. DSYEVD-2 returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 6651464 trying DSYEV. SCF Done: E(RB3LYP) = -242.684594257 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000317654 0.000183398 0.000000000 2 1 0.000000000 -0.000895655 0.000000000 3 1 -0.000317654 0.000183398 0.000000000 4 1 0.000775660 0.000447828 0.000000000 5 1 0.000000000 -0.000366795 0.000000000 6 1 -0.000775660 0.000447828 0.000000000 7 5 0.000000000 0.000718699 0.000000000 8 5 -0.000622412 -0.000359350 0.000000000 9 5 0.000622412 -0.000359350 0.000000000 10 7 -0.000399325 -0.000230550 0.000000000 11 7 0.000399325 -0.000230550 0.000000000 12 7 0.000000000 0.000461100 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895655 RMS 0.000372590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895655 RMS 0.000263273 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= -3.56D-04 DEPred=-3.84D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2130D-01 1.3569D-01 Trust test= 9.26D-01 RLast= 4.52D-02 DXMaxT set to 5.48D-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 --- 0.21586 0.22000 0.22000 0.27756 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42291 0.42291 Eigenvalues --- 0.46323 0.46454 0.46454 0.46454 0.49216 RFO step: Lambda=-5.44429650D-06 EMin= 2.28683882D-02 Quartic linear search produced a step of -0.05763. Iteration 1 RMS(Cart)= 0.00069470 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25692 0.00037 -0.00088 0.00206 0.00118 2.25809 R2 1.90997 -0.00090 -0.00116 -0.00066 -0.00182 1.90815 R3 2.25692 0.00037 -0.00088 0.00206 0.00118 2.25809 R4 1.90997 -0.00090 -0.00116 -0.00066 -0.00182 1.90815 R5 2.25692 0.00037 -0.00088 0.00206 0.00118 2.25809 R6 1.90997 -0.00090 -0.00116 -0.00066 -0.00182 1.90815 R7 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R8 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R9 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R10 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R11 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 R12 2.70438 -0.00039 -0.00021 -0.00059 -0.00080 2.70358 A1 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A2 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A3 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A4 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A5 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A6 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A7 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A8 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A9 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A10 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A11 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A12 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A13 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A14 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A15 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 A16 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A17 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A18 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14463 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 0.000896 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002684 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.022188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.291416 1.322949 0.000000 2 1 0 0.000000 2.419229 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 -2.095113 -1.209614 0.000000 5 1 0 0.000000 -2.645899 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 0.000000 -1.450967 0.000000 8 5 0 1.256575 0.725484 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 -1.220645 -0.704739 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 0.000000 1.409479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.582831 2.540160 0.000000 4 H 5.065127 4.190227 2.540160 0.000000 5 H 4.582831 5.065127 4.582831 2.540160 0.000000 6 H 2.540160 4.190227 5.065127 4.190227 2.540160 7 B 3.597944 3.870196 3.597944 2.108969 1.194932 8 B 1.194932 2.108969 3.597944 3.870196 3.597944 9 B 3.597944 2.108969 1.194932 2.108969 3.597944 10 N 4.055378 3.353975 2.293049 1.009750 2.293049 11 N 2.293049 3.353975 4.055378 3.353975 2.293049 12 N 2.293049 1.009750 2.293049 3.353975 4.055378 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 2.108969 2.513149 0.000000 9 B 3.870196 2.513149 2.513149 0.000000 10 N 3.353975 1.430674 2.860446 1.430674 0.000000 11 N 1.009750 1.430674 1.430674 2.860446 2.441289 12 N 3.353975 2.860446 1.430674 1.430674 2.441289 11 12 11 N 0.000000 12 N 2.441289 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 -2.645899 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 0.000000 2.419229 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 0.000000 -1.450967 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 -1.220645 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684046 5.2684046 2.6342023 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 197.7427242653 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.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) = -242.684598699 A.U. after 6 cycles NFock= 6 Conv=0.68D-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 0.000073919 0.000042677 0.000000000 2 1 0.000000000 -0.000033511 0.000000000 3 1 -0.000073919 0.000042677 0.000000000 4 1 0.000029022 0.000016756 0.000000000 5 1 0.000000000 -0.000085354 0.000000000 6 1 -0.000029022 0.000016756 0.000000000 7 5 0.000000000 0.000201058 0.000000000 8 5 -0.000174121 -0.000100529 0.000000000 9 5 0.000174121 -0.000100529 0.000000000 10 7 -0.000013220 -0.000007633 0.000000000 11 7 0.000013220 -0.000007633 0.000000000 12 7 0.000000000 0.000015265 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201058 RMS 0.000063944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085354 RMS 0.000032717 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= -4.44D-06 DEPred=-4.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-03 DXNew= 9.2130D-01 1.2727D-02 Trust test= 1.10D+00 RLast= 4.24D-03 DXMaxT set to 5.48D-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 --- 0.21776 0.22000 0.22000 0.25910 0.33724 Eigenvalues --- 0.33724 0.33733 0.33733 0.42289 0.42289 Eigenvalues --- 0.43449 0.46454 0.46454 0.46454 0.49714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02416324D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10784 -0.10784 Iteration 1 RMS(Cart)= 0.00007441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 0.00009 0.00013 0.00020 0.00033 2.25842 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R3 2.25809 0.00009 0.00013 0.00020 0.00033 2.25842 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R5 2.25809 0.00009 0.00013 0.00020 0.00033 2.25842 R6 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90805 R7 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R8 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R9 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R10 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R11 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 R12 2.70358 -0.00007 -0.00009 -0.00008 -0.00016 2.70342 A1 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A2 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A3 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A4 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A5 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A6 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A7 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A8 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A9 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04428 A10 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A11 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A12 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A13 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A14 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A15 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 A16 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A17 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A18 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14451 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 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000250 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-9.239922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,11) 1.0097 -DE/DX = 0.0 ! ! 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(5,7,10) 121.4391 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4391 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1218 -DE/DX = 0.0 ! ! A4 A(1,8,11) 121.4391 -DE/DX = 0.0 ! ! A5 A(1,8,12) 121.4391 -DE/DX = 0.0 ! ! A6 A(11,8,12) 117.1218 -DE/DX = 0.0 ! ! A7 A(3,9,10) 121.4391 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4391 -DE/DX = 0.0 ! ! A9 A(10,9,12) 117.1218 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.5609 -DE/DX = 0.0 ! ! A11 A(4,10,9) 118.5609 -DE/DX = 0.0 ! ! A12 A(7,10,9) 122.8782 -DE/DX = 0.0 ! ! A13 A(6,11,7) 118.5609 -DE/DX = 0.0 ! ! A14 A(6,11,8) 118.5609 -DE/DX = 0.0 ! ! A15 A(7,11,8) 122.8782 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5609 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5609 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8782 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,11,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,9,10,4) 0.0 -DE/DX = 0.0 ! ! D18 D(3,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) 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 2.291416 1.322949 0.000000 2 1 0 0.000000 2.419229 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 -2.095113 -1.209614 0.000000 5 1 0 0.000000 -2.645899 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 0.000000 -1.450967 0.000000 8 5 0 1.256575 0.725484 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 -1.220645 -0.704739 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 0.000000 1.409479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.582831 2.540160 0.000000 4 H 5.065127 4.190227 2.540160 0.000000 5 H 4.582831 5.065127 4.582831 2.540160 0.000000 6 H 2.540160 4.190227 5.065127 4.190227 2.540160 7 B 3.597944 3.870196 3.597944 2.108969 1.194932 8 B 1.194932 2.108969 3.597944 3.870196 3.597944 9 B 3.597944 2.108969 1.194932 2.108969 3.597944 10 N 4.055378 3.353975 2.293049 1.009750 2.293049 11 N 2.293049 3.353975 4.055378 3.353975 2.293049 12 N 2.293049 1.009750 2.293049 3.353975 4.055378 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 2.108969 2.513149 0.000000 9 B 3.870196 2.513149 2.513149 0.000000 10 N 3.353975 1.430674 2.860446 1.430674 0.000000 11 N 1.009750 1.430674 1.430674 2.860446 2.441289 12 N 3.353975 2.860446 1.430674 1.430674 2.441289 11 12 11 N 0.000000 12 N 2.441289 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 -2.645899 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 0.000000 2.419229 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 0.000000 -1.450967 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 -1.220645 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684046 5.2684046 2.6342023 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28695 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779577 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455297 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779577 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455297 7 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030043 8 B 0.383124 -0.030043 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030043 0.383124 -0.030043 0.002907 0.000832 10 N -0.000062 0.002242 -0.037325 0.356185 -0.037325 0.002242 11 N -0.037325 0.002242 -0.000062 0.002242 -0.037325 0.356185 12 N -0.037325 0.356185 -0.037325 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.000062 -0.037325 -0.037325 2 H 0.000832 -0.030043 -0.030043 0.002242 0.002242 0.356185 3 H 0.002907 0.002907 0.383124 -0.037325 -0.000062 -0.037325 4 H -0.030043 0.000832 -0.030043 0.356185 0.002242 0.002242 5 H 0.383124 0.002907 0.002907 -0.037325 -0.037325 -0.000062 6 H -0.030043 -0.030043 0.000832 0.002242 0.356185 0.002242 7 B 3.477661 -0.009027 -0.009027 0.460177 0.460177 -0.017040 8 B -0.009027 3.477661 -0.009027 -0.017040 0.460177 0.460177 9 B -0.009027 -0.009027 3.477661 0.460177 -0.017040 0.460177 10 N 0.460177 -0.017040 0.460177 6.335059 -0.026639 -0.026639 11 N 0.460177 0.460177 -0.017040 -0.026639 6.335059 -0.026639 12 N -0.017040 0.460177 0.460177 -0.026639 -0.026639 6.335059 Mulliken charges: 1 1 H -0.086725 2 H 0.250384 3 H -0.086725 4 H 0.250384 5 H -0.086725 6 H 0.250384 7 B 0.307393 8 B 0.307393 9 B 0.307393 10 N -0.471052 11 N -0.471052 12 N -0.471052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220668 8 B 0.220668 9 B 0.220668 10 N -0.220668 11 N -0.220668 12 N -0.220668 Electronic spatial extent (au): = 476.2635 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8713 YYYY= -303.8713 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2904 XXZZ= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427242653D+02 E-N=-9.594876576304D+02 KE= 2.403795374590D+02 Symmetry A1 KE= 1.512549402860D+02 Symmetry A2 KE= 2.950880724386D+00 Symmetry B1 KE= 8.093661933485D+01 Symmetry B2 KE= 5.237097113736D+00 ******************************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 opt + freq 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00001 2.39949 4 H 1 py Ryd( 2p) 0.00042 2.96325 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94722 9 H 2 py Ryd( 2p) 0.00040 2.65616 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00032 2.82231 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00035 2.51063 19 H 4 py Ryd( 2p) 0.00053 3.09276 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00032 2.82231 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00049 2.94722 29 H 6 py Ryd( 2p) 0.00040 2.65616 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.68983 0.19761 36 B 7 px Ryd( 3p) 0.00365 0.57867 37 B 7 py Val( 2p) 0.54926 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00150 2.20026 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.47898 0.19159 51 B 8 px Ryd( 3p) 0.00486 0.44922 52 B 8 py Val( 2p) 0.76011 0.19962 53 B 8 py Ryd( 3p) 0.00325 0.62181 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00117 1.57971 58 B 8 dyz Ryd( 3d) 0.00057 1.50797 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25714 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.68983 0.19761 66 B 9 px Ryd( 3p) 0.00365 0.57867 67 B 9 py Val( 2p) 0.54926 0.19360 68 B 9 py Ryd( 3p) 0.00446 0.49237 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00150 2.20026 72 B 9 dxz Ryd( 3d) 0.00072 1.52590 73 B 9 dyz Ryd( 3d) 0.00102 1.56178 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59068 79 N 10 S Ryd( 4S) 0.00002 3.78951 80 N 10 px Val( 2p) 1.60172 -0.28166 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28099 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98330 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73148 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59068 94 N 11 S Ryd( 4S) 0.00002 3.78951 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24937 97 N 11 py Val( 2p) 1.57284 -0.26708 98 N 11 py Ryd( 3p) 0.00130 1.18613 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68401 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59068 109 N 12 S Ryd( 4S) 0.00002 3.78951 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24937 112 N 12 py Val( 2p) 1.57284 -0.26708 113 N 12 py Ryd( 3p) 0.00130 1.18613 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68401 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 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 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 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. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 8 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 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 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 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 9 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 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 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 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 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 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 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 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 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 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)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 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 11. (1.82090) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 12 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 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 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 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 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 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 12 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 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 -0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 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 0.2761 0.0000 0.0000 0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5157 -0.3190 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 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 -0.4422 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9987 0.0093 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 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 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.0184 0.6061 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.4913 0.8695 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 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 -0.2761 0.0000 0.0000 0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5341 -0.2871 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 8 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 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 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 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 9 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 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 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 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 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 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 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 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 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 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)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 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 116. (0.17642) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 12 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 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 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 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 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 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 12 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 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 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) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 10. BD ( 1) B 8 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 13. BD ( 1) B 9 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 14. BD ( 1) B 9 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 15. BD ( 2) B 9 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 271.4 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 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40394 114(v),119(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),117(g),119(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 112(v),117(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),119(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),117(v),114(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 120(v),72(v),68(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),109(v),111(g),106(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 114(g),107(v),111(g),110(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27139 113(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),111(v),107(g),108(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),107(v),109(g),110(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),109(v),107(g),106(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 114(v),119(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65247 112(v),117(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),57(v),114(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.39949 24. RY*( 3) H 1 0.00001 2.96291 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54026 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.81067 53. RY*( 8) B 7 0.00000 2.16660 54. RY*( 9) B 7 0.00000 1.14394 55. RY*( 10) B 7 0.00001 1.89135 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78018 62. RY*( 7) B 8 0.00012 0.81067 63. RY*( 8) B 8 0.00000 1.14394 64. RY*( 9) B 8 0.00000 2.16895 65. RY*( 10) B 8 0.00001 1.88899 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78018 72. RY*( 7) B 9 0.00012 0.81067 73. RY*( 8) B 9 0.00000 2.16660 74. RY*( 9) B 9 0.00000 1.14394 75. RY*( 10) B 9 0.00001 1.89135 76. RY*( 1) N 10 0.00156 1.47218 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12744 79. RY*( 4) N 10 0.00009 1.25285 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43741 83. RY*( 8) N 10 0.00000 1.51112 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12744 89. RY*( 4) N 11 0.00009 1.25285 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44088 93. RY*( 8) N 11 0.00000 1.51112 94. RY*( 9) N 11 0.00001 2.49072 95. RY*( 10) N 11 0.00001 2.22204 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12744 99. RY*( 4) N 12 0.00009 1.25285 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44088 103. RY*( 8) N 12 0.00000 1.51112 104. RY*( 9) N 12 0.00001 2.49072 105. RY*( 10) N 12 0.00001 2.22204 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06321 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50520 115. BD*( 1) B 8 - N 11 0.01539 0.50520 116. BD*( 2) B 8 - N 11 0.17642 0.06321 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06321 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 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-131|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|SS6416|24 -May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity int egral=grid=ultrafine||Borazine opt + freq||0,1|H,2.2914155888,1.322949 407,0.|H,0.,2.419228541,0.|H,-2.2914155888,1.322949407,0.|H,-2.0951133 741,-1.2096142705,0.|H,0.,-2.645898814,0.|H,2.0951133741,-1.2096142705 ,0.|B,0.,-1.4509672597,0.|B,1.2565745069,0.7254836298,0.|B,-1.25657450 69,0.7254836298,0.|N,-1.220644591,-0.7047394832,0.|N,1.220644591,-0.70 47394832,0.|N,0.,1.4094789664,0.||Version=EM64W-G09RevD.01|HF=-242.684 5987|RMSD=6.796e-009|RMSF=6.394e-005|Dipole=0.,0.,0.|Quadrupole=0.8868 687,0.8868687,-1.7737373,0.,0.,0.|PG=D03H [3C2(H1B1.N1H1)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 9 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:44:38 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=-5,75=-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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.chk" ------------------- Borazine opt + freq ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,2.2914155888,1.322949407,0. H,0,0.,2.419228541,0. H,0,-2.2914155888,1.322949407,0. H,0,-2.0951133741,-1.2096142705,0. H,0,0.,-2.645898814,0. H,0,2.0951133741,-1.2096142705,0. B,0,0.,-1.4509672597,0. B,0,1.2565745069,0.7254836298,0. B,0,-1.2565745069,0.7254836298,0. N,0,-1.220644591,-0.7047394832,0. N,0,1.220644591,-0.7047394832,0. N,0,0.,1.4094789664,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 calculate D2E/DX2 analytically ! ! R2 R(2,12) 1.0097 calculate D2E/DX2 analytically ! ! R3 R(3,9) 1.1949 calculate D2E/DX2 analytically ! ! R4 R(4,10) 1.0097 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.1949 calculate D2E/DX2 analytically ! ! R6 R(6,11) 1.0097 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(5,7,10) 121.4391 calculate D2E/DX2 analytically ! ! A2 A(5,7,11) 121.4391 calculate D2E/DX2 analytically ! ! A3 A(10,7,11) 117.1218 calculate D2E/DX2 analytically ! ! A4 A(1,8,11) 121.4391 calculate D2E/DX2 analytically ! ! A5 A(1,8,12) 121.4391 calculate D2E/DX2 analytically ! ! A6 A(11,8,12) 117.1218 calculate D2E/DX2 analytically ! ! A7 A(3,9,10) 121.4391 calculate D2E/DX2 analytically ! ! A8 A(3,9,12) 121.4391 calculate D2E/DX2 analytically ! ! A9 A(10,9,12) 117.1218 calculate D2E/DX2 analytically ! ! A10 A(4,10,7) 118.5609 calculate D2E/DX2 analytically ! ! A11 A(4,10,9) 118.5609 calculate D2E/DX2 analytically ! ! A12 A(7,10,9) 122.8782 calculate D2E/DX2 analytically ! ! A13 A(6,11,7) 118.5609 calculate D2E/DX2 analytically ! ! A14 A(6,11,8) 118.5609 calculate D2E/DX2 analytically ! ! A15 A(7,11,8) 122.8782 calculate D2E/DX2 analytically ! ! A16 A(2,12,8) 118.5609 calculate D2E/DX2 analytically ! ! A17 A(2,12,9) 118.5609 calculate D2E/DX2 analytically ! ! A18 A(8,12,9) 122.8782 calculate D2E/DX2 analytically ! ! D1 D(5,7,10,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,7,10,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(11,7,10,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(11,7,10,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,11,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(5,7,11,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,7,11,6) 180.0 calculate D2E/DX2 analytically ! ! D8 D(10,7,11,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,8,11,6) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,8,11,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(12,8,11,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(12,8,11,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,8,12,2) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,8,12,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,8,12,2) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,8,12,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,9,10,4) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,9,10,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,9,10,4) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,9,12,2) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,9,12,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,12,2) 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 2.291416 1.322949 0.000000 2 1 0 0.000000 2.419229 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 -2.095113 -1.209614 0.000000 5 1 0 0.000000 -2.645899 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 0.000000 -1.450967 0.000000 8 5 0 1.256575 0.725484 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 -1.220645 -0.704739 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 0.000000 1.409479 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.582831 2.540160 0.000000 4 H 5.065127 4.190227 2.540160 0.000000 5 H 4.582831 5.065127 4.582831 2.540160 0.000000 6 H 2.540160 4.190227 5.065127 4.190227 2.540160 7 B 3.597944 3.870196 3.597944 2.108969 1.194932 8 B 1.194932 2.108969 3.597944 3.870196 3.597944 9 B 3.597944 2.108969 1.194932 2.108969 3.597944 10 N 4.055378 3.353975 2.293049 1.009750 2.293049 11 N 2.293049 3.353975 4.055378 3.353975 2.293049 12 N 2.293049 1.009750 2.293049 3.353975 4.055378 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 2.108969 2.513149 0.000000 9 B 3.870196 2.513149 2.513149 0.000000 10 N 3.353975 1.430674 2.860446 1.430674 0.000000 11 N 1.009750 1.430674 1.430674 2.860446 2.441289 12 N 3.353975 2.860446 1.430674 1.430674 2.441289 11 12 11 N 0.000000 12 N 2.441289 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 -2.645899 0.000000 2 1 0 -2.095113 -1.209614 0.000000 3 1 0 -2.291416 1.322949 0.000000 4 1 0 0.000000 2.419229 0.000000 5 1 0 2.291416 1.322949 0.000000 6 1 0 2.095113 -1.209614 0.000000 7 5 0 1.256575 0.725484 0.000000 8 5 0 0.000000 -1.450967 0.000000 9 5 0 -1.256575 0.725484 0.000000 10 7 0 0.000000 1.409479 0.000000 11 7 0 1.220645 -0.704739 0.000000 12 7 0 -1.220645 -0.704739 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684046 5.2684046 2.6342023 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 197.7427242653 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: "\\icnas2.cc.ic.ac.uk\ss6416\2ndyearlab\ss6416_borazine_freq.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) = -242.684598699 A.U. after 1 cycles NFock= 1 Conv=0.16D-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=33414918. 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= 5.80D+00 6.87D-01. 15 vectors produced by pass 2 Test12= 1.39D-14 6.67D-09 XBig12= 1.86D-01 8.93D-02. 15 vectors produced by pass 3 Test12= 1.39D-14 6.67D-09 XBig12= 2.34D-03 9.40D-03. 15 vectors produced by pass 4 Test12= 1.39D-14 6.67D-09 XBig12= 2.47D-05 8.62D-04. 15 vectors produced by pass 5 Test12= 1.39D-14 6.67D-09 XBig12= 1.27D-07 5.03D-05. 11 vectors produced by pass 6 Test12= 1.39D-14 6.67D-09 XBig12= 4.37D-10 4.23D-06. 3 vectors produced by pass 7 Test12= 1.39D-14 6.67D-09 XBig12= 5.89D-13 1.24D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 104 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 -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12495 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28695 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20957 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80264 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47243 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73524 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15236 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56571 3.62911 3.62911 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16617 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779577 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455297 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779577 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455297 7 B 0.002907 0.000832 0.002907 -0.030043 0.383124 -0.030043 8 B 0.383124 -0.030043 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030043 0.383124 -0.030043 0.002907 0.000832 10 N -0.000062 0.002242 -0.037325 0.356185 -0.037325 0.002242 11 N -0.037325 0.002242 -0.000062 0.002242 -0.037325 0.356185 12 N -0.037325 0.356185 -0.037325 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.000062 -0.037325 -0.037325 2 H 0.000832 -0.030043 -0.030043 0.002242 0.002242 0.356185 3 H 0.002907 0.002907 0.383124 -0.037325 -0.000062 -0.037325 4 H -0.030043 0.000832 -0.030043 0.356185 0.002242 0.002242 5 H 0.383124 0.002907 0.002907 -0.037325 -0.037325 -0.000062 6 H -0.030043 -0.030043 0.000832 0.002242 0.356185 0.002242 7 B 3.477661 -0.009027 -0.009027 0.460177 0.460177 -0.017040 8 B -0.009027 3.477661 -0.009027 -0.017040 0.460177 0.460177 9 B -0.009027 -0.009027 3.477661 0.460177 -0.017040 0.460177 10 N 0.460177 -0.017040 0.460177 6.335059 -0.026639 -0.026639 11 N 0.460177 0.460177 -0.017040 -0.026639 6.335059 -0.026639 12 N -0.017040 0.460177 0.460177 -0.026639 -0.026639 6.335059 Mulliken charges: 1 1 H -0.086725 2 H 0.250384 3 H -0.086725 4 H 0.250384 5 H -0.086725 6 H 0.250384 7 B 0.307393 8 B 0.307393 9 B 0.307393 10 N -0.471053 11 N -0.471053 12 N -0.471053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220668 8 B 0.220668 9 B 0.220668 10 N -0.220668 11 N -0.220668 12 N -0.220668 APT charges: 1 1 H -0.206393 2 H 0.188871 3 H -0.206391 4 H 0.188866 5 H -0.206391 6 H 0.188871 7 B 0.837962 8 B 0.837981 9 B 0.837962 10 N -0.820441 11 N -0.820449 12 N -0.820449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631572 8 B 0.631588 9 B 0.631572 10 N -0.631574 11 N -0.631579 12 N -0.631579 Electronic spatial extent (au): = 476.2635 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= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1929 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3916 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3916 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8714 YYYY= -303.8714 ZZZZ= -36.6061 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2905 XXZZ= -61.7559 YYZZ= -61.7559 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977427242653D+02 E-N=-9.594876555903D+02 KE= 2.403795372233D+02 Symmetry A1 KE= 1.512549402359D+02 Symmetry A2 KE= 2.950880684880D+00 Symmetry B1 KE= 8.093661922038D+01 Symmetry B2 KE= 5.237097082116D+00 Exact polarizability: 62.447 0.000 62.446 0.000 0.000 27.641 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 ******************************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 opt + freq 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) 1.07585 0.01000 2 H 1 S Ryd( 2S) 0.00025 0.73747 3 H 1 px Ryd( 2p) 0.00001 2.39949 4 H 1 py Ryd( 2p) 0.00042 2.96325 5 H 1 pz Ryd( 2p) 0.00001 2.22599 6 H 2 S Val( 1S) 0.56573 0.16527 7 H 2 S Ryd( 2S) 0.00101 0.62900 8 H 2 px Ryd( 2p) 0.00049 2.94722 9 H 2 py Ryd( 2p) 0.00040 2.65616 10 H 2 pz Ryd( 2p) 0.00039 2.26810 11 H 3 S Val( 1S) 1.07585 0.01000 12 H 3 S Ryd( 2S) 0.00025 0.73747 13 H 3 px Ryd( 2p) 0.00032 2.82231 14 H 3 py Ryd( 2p) 0.00011 2.54043 15 H 3 pz Ryd( 2p) 0.00001 2.22599 16 H 4 S Val( 1S) 0.56573 0.16527 17 H 4 S Ryd( 2S) 0.00101 0.62900 18 H 4 px Ryd( 2p) 0.00035 2.51063 19 H 4 py Ryd( 2p) 0.00053 3.09276 20 H 4 pz Ryd( 2p) 0.00039 2.26810 21 H 5 S Val( 1S) 1.07585 0.01000 22 H 5 S Ryd( 2S) 0.00025 0.73747 23 H 5 px Ryd( 2p) 0.00032 2.82231 24 H 5 py Ryd( 2p) 0.00011 2.54043 25 H 5 pz Ryd( 2p) 0.00001 2.22599 26 H 6 S Val( 1S) 0.56573 0.16527 27 H 6 S Ryd( 2S) 0.00101 0.62900 28 H 6 px Ryd( 2p) 0.00049 2.94722 29 H 6 py Ryd( 2p) 0.00040 2.65616 30 H 6 pz Ryd( 2p) 0.00039 2.26810 31 B 7 S Cor( 1S) 1.99917 -6.65184 32 B 7 S Val( 2S) 0.62940 0.07001 33 B 7 S Ryd( 3S) 0.00092 0.77014 34 B 7 S Ryd( 4S) 0.00018 3.14037 35 B 7 px Val( 2p) 0.68983 0.19761 36 B 7 px Ryd( 3p) 0.00365 0.57867 37 B 7 py Val( 2p) 0.54926 0.19360 38 B 7 py Ryd( 3p) 0.00446 0.49237 39 B 7 pz Val( 2p) 0.37017 0.01426 40 B 7 pz Ryd( 3p) 0.00048 0.44322 41 B 7 dxy Ryd( 3d) 0.00150 2.20026 42 B 7 dxz Ryd( 3d) 0.00072 1.52590 43 B 7 dyz Ryd( 3d) 0.00102 1.56178 44 B 7 dx2y2 Ryd( 3d) 0.00177 2.08651 45 B 7 dz2 Ryd( 3d) 0.00050 1.90433 46 B 8 S Cor( 1S) 1.99917 -6.65184 47 B 8 S Val( 2S) 0.62940 0.07001 48 B 8 S Ryd( 3S) 0.00092 0.77014 49 B 8 S Ryd( 4S) 0.00018 3.14037 50 B 8 px Val( 2p) 0.47898 0.19159 51 B 8 px Ryd( 3p) 0.00486 0.44922 52 B 8 py Val( 2p) 0.76011 0.19962 53 B 8 py Ryd( 3p) 0.00325 0.62181 54 B 8 pz Val( 2p) 0.37017 0.01426 55 B 8 pz Ryd( 3p) 0.00048 0.44322 56 B 8 dxy Ryd( 3d) 0.00190 2.02964 57 B 8 dxz Ryd( 3d) 0.00117 1.57971 58 B 8 dyz Ryd( 3d) 0.00057 1.50797 59 B 8 dx2y2 Ryd( 3d) 0.00136 2.25714 60 B 8 dz2 Ryd( 3d) 0.00050 1.90433 61 B 9 S Cor( 1S) 1.99917 -6.65184 62 B 9 S Val( 2S) 0.62940 0.07001 63 B 9 S Ryd( 3S) 0.00092 0.77014 64 B 9 S Ryd( 4S) 0.00018 3.14037 65 B 9 px Val( 2p) 0.68983 0.19761 66 B 9 px Ryd( 3p) 0.00365 0.57867 67 B 9 py Val( 2p) 0.54926 0.19360 68 B 9 py Ryd( 3p) 0.00446 0.49237 69 B 9 pz Val( 2p) 0.37017 0.01426 70 B 9 pz Ryd( 3p) 0.00048 0.44322 71 B 9 dxy Ryd( 3d) 0.00150 2.20026 72 B 9 dxz Ryd( 3d) 0.00072 1.52590 73 B 9 dyz Ryd( 3d) 0.00102 1.56178 74 B 9 dx2y2 Ryd( 3d) 0.00177 2.08651 75 B 9 dz2 Ryd( 3d) 0.00050 1.90433 76 N 10 S Cor( 1S) 1.99943 -14.13064 77 N 10 S Val( 2S) 1.38326 -0.58958 78 N 10 S Ryd( 3S) 0.00034 1.59068 79 N 10 S Ryd( 4S) 0.00002 3.78951 80 N 10 px Val( 2p) 1.60172 -0.28166 81 N 10 px Ryd( 3p) 0.00094 1.15451 82 N 10 py Val( 2p) 1.48619 -0.22333 83 N 10 py Ryd( 3p) 0.00238 1.28099 84 N 10 pz Val( 2p) 1.62704 -0.22312 85 N 10 pz Ryd( 3p) 0.00005 0.82006 86 N 10 dxy Ryd( 3d) 0.00014 2.54160 87 N 10 dxz Ryd( 3d) 0.00004 1.98330 88 N 10 dyz Ryd( 3d) 0.00007 1.94397 89 N 10 dx2y2 Ryd( 3d) 0.00039 2.73148 90 N 10 dz2 Ryd( 3d) 0.00040 2.36135 91 N 11 S Cor( 1S) 1.99943 -14.13064 92 N 11 S Val( 2S) 1.38326 -0.58958 93 N 11 S Ryd( 3S) 0.00034 1.59068 94 N 11 S Ryd( 4S) 0.00002 3.78951 95 N 11 px Val( 2p) 1.51507 -0.23791 96 N 11 px Ryd( 3p) 0.00202 1.24937 97 N 11 py Val( 2p) 1.57284 -0.26708 98 N 11 py Ryd( 3p) 0.00130 1.18613 99 N 11 pz Val( 2p) 1.62704 -0.22312 100 N 11 pz Ryd( 3p) 0.00005 0.82006 101 N 11 dxy Ryd( 3d) 0.00033 2.68401 102 N 11 dxz Ryd( 3d) 0.00006 1.95380 103 N 11 dyz Ryd( 3d) 0.00005 1.97347 104 N 11 dx2y2 Ryd( 3d) 0.00021 2.58907 105 N 11 dz2 Ryd( 3d) 0.00040 2.36135 106 N 12 S Cor( 1S) 1.99943 -14.13064 107 N 12 S Val( 2S) 1.38326 -0.58958 108 N 12 S Ryd( 3S) 0.00034 1.59068 109 N 12 S Ryd( 4S) 0.00002 3.78951 110 N 12 px Val( 2p) 1.51507 -0.23791 111 N 12 px Ryd( 3p) 0.00202 1.24937 112 N 12 py Val( 2p) 1.57284 -0.26708 113 N 12 py Ryd( 3p) 0.00130 1.18613 114 N 12 pz Val( 2p) 1.62704 -0.22312 115 N 12 pz Ryd( 3p) 0.00005 0.82006 116 N 12 dxy Ryd( 3d) 0.00033 2.68401 117 N 12 dxz Ryd( 3d) 0.00006 1.95380 118 N 12 dyz Ryd( 3d) 0.00005 1.97347 119 N 12 dx2y2 Ryd( 3d) 0.00021 2.58907 120 N 12 dz2 Ryd( 3d) 0.00040 2.36135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.07654 0.00000 1.07585 0.00069 1.07654 H 2 0.43198 0.00000 0.56573 0.00228 0.56802 H 3 -0.07654 0.00000 1.07585 0.00069 1.07654 H 4 0.43198 0.00000 0.56573 0.00228 0.56802 H 5 -0.07654 0.00000 1.07585 0.00069 1.07654 H 6 0.43198 0.00000 0.56573 0.00228 0.56802 B 7 0.74697 1.99917 2.23866 0.01520 4.25303 B 8 0.74697 1.99917 2.23866 0.01520 4.25303 B 9 0.74697 1.99917 2.23866 0.01520 4.25303 N 10 -1.10241 1.99943 6.09820 0.00478 8.10241 N 11 -1.10241 1.99943 6.09820 0.00478 8.10241 N 12 -1.10241 1.99943 6.09820 0.00478 8.10241 ======================================================================= * 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( 1.08) H 2 1S( 0.57) H 3 1S( 1.08) H 4 1S( 0.57) H 5 1S( 1.08) H 6 1S( 0.57) B 7 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 8 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) B 9 [core]2S( 0.63)2p( 1.61)3p( 0.01)3d( 0.01) N 10 [core]2S( 1.38)2p( 4.71) N 11 [core]2S( 1.38)2p( 4.71) N 12 [core]2S( 1.38)2p( 4.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 2(2) 1.90 40.69824 1.30176 6 12 0 3 3 3 0.03 3(1) 1.80 41.27972 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 29.28392 ( 97.613% of 30) ================== ============================ Total Lewis 41.27972 ( 98.285% of 42) ----------------------------------------------------- Valence non-Lewis 0.67703 ( 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. (1.98670) BD ( 1) H 1 - B 8 ( 54.03%) 0.7351* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0000 0.0192 0.0000 ( 45.97%) 0.6780* B 8 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 2. (1.98495) BD ( 1) H 2 - N 12 ( 28.08%) 0.5299* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 71.92%) 0.8481* N 12 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 3. (1.98670) BD ( 1) H 3 - B 9 ( 54.03%) 0.7351* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 9 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 -0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 0.0118 -0.0098 4. (1.98495) BD ( 1) H 4 - N 10 ( 28.08%) 0.5299* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 71.92%) 0.8481* N 10 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 5. (1.98670) BD ( 1) H 5 - B 7 ( 54.03%) 0.7351* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0166 -0.0096 0.0000 ( 45.97%) 0.6780* B 7 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 -0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 0.0118 -0.0098 6. (1.98495) BD ( 1) H 6 - N 11 ( 28.08%) 0.5299* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 71.92%) 0.8481* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 7. (1.98438) BD ( 1) B 7 - N 10 ( 23.53%) 0.4851* B 7 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 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 76.47%) 0.8745* N 10 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 8. (1.82090) BD ( 2) B 7 - N 10 ( 11.79%) 0.3433* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 88.21%) 0.9392* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 9. (1.98438) BD ( 1) B 7 - N 11 ( 23.53%) 0.4851* B 7 s( 31.25%)p 2.19( 68.50%)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 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 10. (1.98438) BD ( 1) B 8 - N 11 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 11. (1.82090) BD ( 2) B 8 - N 11 ( 11.79%) 0.3433* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 88.21%) 0.9392* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 12. (1.98438) BD ( 1) B 8 - N 12 ( 23.53%) 0.4851* B 8 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 ( 76.47%) 0.8745* N 12 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 13. (1.98438) BD ( 1) B 9 - N 10 ( 23.53%) 0.4851* B 9 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 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 76.47%) 0.8745* N 10 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 14. (1.98438) BD ( 1) B 9 - N 12 ( 23.53%) 0.4851* B 9 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 ( 76.47%) 0.8745* N 12 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 15. (1.82090) BD ( 2) B 9 - N 12 ( 11.79%) 0.3433* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 88.21%) 0.9392* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 0.0000 0.0000 16. (1.99917) CR ( 1) B 7 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 17. (1.99917) CR ( 1) B 8 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 18. (1.99917) CR ( 1) B 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0008 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99943) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99943) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99943) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (0.00026) RY*( 1) H 1 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0000 -0.0348 0.0000 23. (0.00001) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 1 s( 0.16%)p99.99( 99.84%) 25. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 26. (0.00102) RY*( 1) H 2 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 -0.1036 -0.0598 0.0000 27. (0.00039) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 28. (0.00035) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 29. (0.00001) RY*( 4) H 2 s( 1.52%)p64.91( 98.48%) 30. (0.00026) RY*( 1) H 3 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 -0.0301 0.0174 0.0000 31. (0.00001) RY*( 2) H 3 s( 0.12%)p99.99( 99.88%) 32. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 34. (0.00102) RY*( 1) H 4 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.0000 0.1196 0.0000 35. (0.00039) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.00035) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 37. (0.00001) RY*( 4) H 4 s( 1.52%)p64.91( 98.48%) 38. (0.00026) RY*( 1) H 5 s( 99.88%)p 0.00( 0.12%) 0.0005 0.9994 0.0301 0.0174 0.0000 39. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 40. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 41. (0.00001) RY*( 4) H 5 s( 0.00%)p 1.00(100.00%) 42. (0.00102) RY*( 1) H 6 s( 98.57%)p 0.01( 1.43%) 0.0046 0.9928 0.1036 -0.0598 0.0000 43. (0.00039) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.00035) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 45. (0.00001) RY*( 4) H 6 s( 1.52%)p64.91( 98.48%) 46. (0.00332) RY*( 1) B 7 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 -0.0349 -0.7743 -0.0202 -0.4471 0.0000 0.0000 0.3829 0.0000 0.0000 0.2211 -0.0479 47. (0.00272) RY*( 2) B 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0409 -0.4983 -0.0709 0.8630 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0117 0.0000 48. (0.00202) RY*( 3) B 7 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 -0.5074 0.8602 0.0000 0.0000 49. (0.00072) RY*( 4) B 7 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 0.2761 0.0000 0.0000 0.1594 0.0306 50. (0.00042) RY*( 5) B 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0288 0.0091 -0.0499 -0.0158 0.0000 0.0000 -0.4991 0.0000 0.0000 0.8644 0.0000 51. (0.00021) RY*( 6) B 7 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0067 -0.1172 0.0039 -0.0677 0.0000 0.0000 -0.2928 0.0000 0.0000 -0.1690 0.0136 52. (0.00012) RY*( 7) B 7 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.5157 -0.3190 0.0000 0.0000 53. (0.00000) RY*( 8) B 7 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 54. (0.00000) RY*( 9) B 7 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 55. (0.00001) RY*(10) B 7 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 56. (0.00332) RY*( 1) B 8 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 -0.4422 -0.0479 57. (0.00272) RY*( 2) B 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0818 0.9966 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 0.0000 0.0000 58. (0.00202) RY*( 3) B 8 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0161 0.0000 0.9987 0.0093 0.0000 0.0000 59. (0.00072) RY*( 4) B 8 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 -0.1713 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3189 0.0306 60. (0.00042) RY*( 5) B 8 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0577 -0.0182 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 61. (0.00021) RY*( 6) B 8 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 0.0000 0.0000 -0.0077 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.3380 0.0136 62. (0.00012) RY*( 7) B 8 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 -0.0184 0.6061 0.0000 0.0000 63. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 64. (0.00000) RY*( 9) B 8 s( 26.31%)p 0.57( 14.96%)d 2.23( 58.74%) 65. (0.00001) RY*(10) B 8 s( 0.18%)p 1.47( 0.26%)d99.99( 99.56%) 66. (0.00332) RY*( 1) B 9 s( 0.11%)p99.99( 80.11%)d99.99( 19.78%) 0.0000 -0.0053 0.0132 0.0299 0.0349 0.7743 -0.0202 -0.4471 0.0000 0.0000 -0.3829 0.0000 0.0000 0.2211 -0.0479 67. (0.00272) RY*( 2) B 9 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.0409 0.4983 -0.0709 0.8630 0.0000 0.0000 0.0067 0.0000 0.0000 0.0117 0.0000 68. (0.00202) RY*( 3) B 9 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0476 -0.0161 0.0000 0.4913 0.8695 0.0000 0.0000 69. (0.00072) RY*( 4) B 9 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 -0.2761 0.0000 0.0000 0.1594 0.0306 70. (0.00042) RY*( 5) B 9 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0091 -0.0499 -0.0158 0.0000 0.0000 0.4991 0.0000 0.0000 0.8644 0.0000 71. (0.00021) RY*( 6) B 9 s( 86.72%)p 0.02( 1.84%)d 0.13( 11.45%) 0.0000 -0.0031 0.1351 0.9214 -0.0067 0.1172 0.0039 -0.0677 0.0000 0.0000 0.2928 0.0000 0.0000 -0.1690 0.0136 72. (0.00012) RY*( 7) B 9 s( 0.00%)p 1.00( 63.23%)d 0.58( 36.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.7952 0.0000 0.5341 -0.2871 0.0000 0.0000 73. (0.00000) RY*( 8) B 9 s( 26.30%)p 0.57( 14.99%)d 2.23( 58.71%) 74. (0.00000) RY*( 9) B 9 s( 0.00%)p 1.00( 36.89%)d 1.71( 63.11%) 75. (0.00001) RY*(10) B 9 s( 0.19%)p 1.20( 0.22%)d99.99( 99.59%) 76. (0.00156) RY*( 1) N 10 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0000 0.0000 0.0039 0.9617 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 -0.0002 77. (0.00095) RY*( 2) N 10 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0009 0.9952 0.0000 0.0000 0.0000 0.0000 0.0978 0.0000 0.0000 0.0000 0.0000 78. (0.00010) RY*( 3) N 10 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0000 0.0000 0.0051 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 -0.2086 79. (0.00009) RY*( 4) N 10 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 80. (0.00004) RY*( 5) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00003) RY*( 6) N 10 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 82. (0.00002) RY*( 7) N 10 s( 99.66%)p 0.00( 0.11%)d 0.00( 0.22%) 83. (0.00000) RY*( 8) N 10 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 84. (0.00001) RY*( 9) N 10 s( 13.24%)p 0.54( 7.21%)d 6.01( 79.55%) 85. (0.00001) RY*(10) N 10 s( 5.32%)p 0.01( 0.04%)d17.79( 94.64%) 86. (0.00156) RY*( 1) N 11 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 0.0034 0.8329 -0.0020 -0.4809 0.0000 0.0000 0.2257 0.0000 0.0000 -0.1303 -0.0002 87. (0.00095) RY*( 2) N 11 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.4976 0.0008 0.8619 0.0000 0.0000 0.0489 0.0000 0.0000 0.0847 0.0000 88. (0.00010) RY*( 3) N 11 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 0.0044 0.0296 -0.0025 -0.0171 0.0000 0.0000 -0.3285 0.0000 0.0000 0.1897 -0.2086 89. (0.00009) RY*( 4) N 11 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 90. (0.00004) RY*( 5) N 11 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 91. (0.00003) RY*( 6) N 11 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 92. (0.00002) RY*( 7) N 11 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 93. (0.00000) RY*( 8) N 11 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 94. (0.00001) RY*( 9) N 11 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 95. (0.00001) RY*(10) N 11 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 96. (0.00156) RY*( 1) N 12 s( 0.72%)p99.99( 92.49%)d 9.47( 6.79%) 0.0000 -0.0249 0.0789 -0.0183 -0.0034 -0.8329 -0.0020 -0.4809 0.0000 0.0000 -0.2257 0.0000 0.0000 -0.1303 -0.0002 97. (0.00095) RY*( 2) N 12 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.4976 0.0008 0.8619 0.0000 0.0000 -0.0489 0.0000 0.0000 0.0847 0.0000 98. (0.00010) RY*( 3) N 12 s( 81.14%)p 0.00( 0.12%)d 0.23( 18.74%) 0.0000 -0.0044 0.8798 0.1930 -0.0044 -0.0296 -0.0025 -0.0171 0.0000 0.0000 0.3285 0.0000 0.0000 0.1897 -0.2086 99. (0.00009) RY*( 4) N 12 s( 0.00%)p 1.00( 58.09%)d 0.72( 41.91%) 100. (0.00004) RY*( 5) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00003) RY*( 6) N 12 s( 0.00%)p 1.00( 0.96%)d99.99( 99.04%) 102. (0.00002) RY*( 7) N 12 s( 99.68%)p 0.00( 0.11%)d 0.00( 0.22%) 103. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 41.91%)d 1.39( 58.09%) 104. (0.00001) RY*( 9) N 12 s( 13.28%)p 0.54( 7.22%)d 5.99( 79.50%) 105. (0.00001) RY*(10) N 12 s( 5.27%)p 0.01( 0.03%)d17.98( 94.70%) 106. (0.00614) BD*( 1) H 1 - B 8 ( 45.97%) 0.6780* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0192 0.0000 ( 54.03%) -0.7351* B 8 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 107. (0.01234) BD*( 1) H 2 - N 12 ( 71.92%) 0.8481* H 2 s( 99.91%)p 0.00( 0.09%) -0.9996 0.0010 -0.0256 -0.0148 0.0000 ( 28.08%) -0.5299* N 12 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 108. (0.00614) BD*( 1) H 3 - B 9 ( 45.97%) 0.6780* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 -0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 9 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 0.0134 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0118 0.0098 109. (0.01234) BD*( 1) H 4 - N 10 ( 71.92%) 0.8481* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 0.0000 -0.0295 0.0000 ( 28.08%) -0.5299* N 10 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 110. (0.00614) BD*( 1) H 5 - B 7 ( 45.97%) 0.6780* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0166 0.0096 0.0000 ( 54.03%) -0.7351* B 7 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 0.0134 0.0000 0.0000 -0.0204 0.0000 0.0000 -0.0118 0.0098 111. (0.01234) BD*( 1) H 6 - N 11 ( 71.92%) 0.8481* H 6 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0010 -0.0256 0.0148 0.0000 ( 28.08%) -0.5299* N 11 s( 22.82%)p 3.38( 77.15%)d 0.00( 0.03%) -0.0002 0.4776 -0.0114 0.0006 0.7606 0.0113 -0.4391 -0.0065 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0061 -0.0119 112. (0.01539) BD*( 1) B 7 - N 10 ( 76.47%) 0.8745* B 7 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 0.3932 0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 0.0273 -0.0206 ( 23.53%) -0.4851* N 10 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 113. (0.17642) BD*( 2) B 7 - N 10 ( 88.21%) 0.9392* B 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 -0.0573 0.0220 0.0000 0.0000 ( 11.79%) -0.3433* N 10 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0005 -0.0046 0.0000 0.0000 114. (0.01539) BD*( 1) B 7 - N 11 ( 76.47%) 0.8745* B 7 s( 31.25%)p 2.19( 68.50%)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 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 0.6209 0.0043 -0.0001 0.0609 0.0137 0.7813 -0.0081 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0071 -0.0085 115. (0.01539) BD*( 1) B 8 - N 11 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 11 s( 38.55%)p 1.59( 61.44%)d 0.00( 0.01%) 0.0000 -0.6209 -0.0043 0.0001 0.6461 -0.0138 0.4434 0.0079 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0028 0.0085 116. (0.17642) BD*( 2) B 8 - N 11 ( 88.21%) 0.9392* B 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0477 0.0386 0.0000 0.0000 ( 11.79%) -0.3433* N 11 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 -0.0042 0.0019 0.0000 0.0000 117. (0.01539) BD*( 1) B 8 - N 12 ( 76.47%) 0.8745* B 8 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 ( 23.53%) -0.4851* N 12 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 118. (0.01539) BD*( 1) B 9 - N 10 ( 76.47%) 0.8745* B 9 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 -0.3932 -0.0538 0.0000 0.0000 -0.0360 0.0000 0.0000 -0.0273 0.0206 ( 23.53%) -0.4851* N 10 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 119. (0.01539) BD*( 1) B 9 - N 12 ( 76.47%) 0.8745* B 9 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 ( 23.53%) -0.4851* N 12 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 120. (0.17642) BD*( 2) B 9 - N 12 ( 88.21%) 0.9392* B 9 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9976 -0.0315 0.0000 0.0096 -0.0606 0.0000 0.0000 ( 11.79%) -0.3433* N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0037 0.0027 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) B 7 - N 10 90.0 151.4 90.0 149.1 2.3 90.0 335.5 4.1 8. BD ( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 7 - N 11 90.0 268.6 90.0 270.9 2.3 90.0 84.5 4.1 10. BD ( 1) B 8 - N 11 90.0 31.4 90.0 29.1 2.3 90.0 215.5 4.1 11. BD ( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) B 8 - N 12 90.0 148.6 90.0 150.9 2.3 90.0 324.5 4.1 13. BD ( 1) B 9 - N 10 90.0 28.6 90.0 30.9 2.3 90.0 204.5 4.1 14. BD ( 1) B 9 - N 12 90.0 271.4 90.0 269.1 2.3 90.0 95.5 4.1 15. BD ( 2) B 9 - N 12 90.0 271.4 0.0 0.0 90.0 0.0 0.0 90.0 113. BD*( 2) B 7 - N 10 90.0 151.4 0.0 0.0 90.0 0.0 0.0 90.0 116. BD*( 2) B 8 - N 11 90.0 31.4 0.0 0.0 90.0 0.0 0.0 90.0 120. BD*( 2) B 9 - N 12 90.0 271.4 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 - B 8 / 86. RY*( 1) N 11 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 / 96. RY*( 1) N 12 0.70 1.88 0.032 1. BD ( 1) H 1 - B 8 /114. BD*( 1) B 7 - N 11 3.38 0.91 0.050 1. BD ( 1) H 1 - B 8 /119. BD*( 1) B 9 - N 12 3.38 0.91 0.050 2. BD ( 1) H 2 - N 12 / 56. RY*( 1) B 8 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 / 66. RY*( 1) B 9 0.90 1.53 0.033 2. BD ( 1) H 2 - N 12 /115. BD*( 1) B 8 - N 11 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /117. BD*( 1) B 8 - N 12 1.12 1.12 0.032 2. BD ( 1) H 2 - N 12 /118. BD*( 1) B 9 - N 10 1.83 1.12 0.040 2. BD ( 1) H 2 - N 12 /119. BD*( 1) B 9 - N 12 1.12 1.12 0.032 3. BD ( 1) H 3 - B 9 / 76. RY*( 1) N 10 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 / 96. RY*( 1) N 12 0.70 1.88 0.032 3. BD ( 1) H 3 - B 9 /112. BD*( 1) B 7 - N 10 3.38 0.91 0.050 3. BD ( 1) H 3 - B 9 /117. BD*( 1) B 8 - N 12 3.38 0.91 0.050 4. BD ( 1) H 4 - N 10 / 46. RY*( 1) B 7 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 / 66. RY*( 1) B 9 0.90 1.53 0.033 4. BD ( 1) H 4 - N 10 /112. BD*( 1) B 7 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /114. BD*( 1) B 7 - N 11 1.83 1.12 0.040 4. BD ( 1) H 4 - N 10 /118. BD*( 1) B 9 - N 10 1.12 1.12 0.032 4. BD ( 1) H 4 - N 10 /119. BD*( 1) B 9 - N 12 1.83 1.12 0.040 5. BD ( 1) H 5 - B 7 / 76. RY*( 1) N 10 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 / 86. RY*( 1) N 11 0.70 1.88 0.032 5. BD ( 1) H 5 - B 7 /115. BD*( 1) B 8 - N 11 3.38 0.91 0.050 5. BD ( 1) H 5 - B 7 /118. BD*( 1) B 9 - N 10 3.38 0.91 0.050 6. BD ( 1) H 6 - N 11 / 46. RY*( 1) B 7 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 / 56. RY*( 1) B 8 0.90 1.53 0.033 6. BD ( 1) H 6 - N 11 /112. BD*( 1) B 7 - N 10 1.83 1.12 0.040 6. BD ( 1) H 6 - N 11 /114. BD*( 1) B 7 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /115. BD*( 1) B 8 - N 11 1.12 1.12 0.032 6. BD ( 1) H 6 - N 11 /117. BD*( 1) B 8 - N 12 1.83 1.12 0.040 7. BD ( 1) B 7 - N 10 / 67. RY*( 2) B 9 1.29 1.11 0.034 7. BD ( 1) B 7 - N 10 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 7. BD ( 1) B 7 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 7. BD ( 1) B 7 - N 10 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 7. BD ( 1) B 7 - N 10 /118. BD*( 1) B 9 - N 10 5.00 1.19 0.069 7. BD ( 1) B 7 - N 10 /119. BD*( 1) B 9 - N 12 0.63 1.19 0.025 8. BD ( 2) B 7 - N 10 / 35. RY*( 2) H 4 0.74 2.54 0.040 8. BD ( 2) B 7 - N 10 / 68. RY*( 3) B 9 0.95 1.85 0.039 8. BD ( 2) B 7 - N 10 / 72. RY*( 7) B 9 1.17 1.08 0.033 8. BD ( 2) B 7 - N 10 /113. BD*( 2) B 7 - N 10 0.72 0.33 0.014 8. BD ( 2) B 7 - N 10 /120. BD*( 2) B 9 - N 12 37.57 0.33 0.100 9. BD ( 1) B 7 - N 11 / 57. RY*( 2) B 8 1.29 1.11 0.034 9. BD ( 1) B 7 - N 11 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 9. BD ( 1) B 7 - N 11 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 9. BD ( 1) B 7 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 9. BD ( 1) B 7 - N 11 /115. BD*( 1) B 8 - N 11 5.00 1.19 0.069 9. BD ( 1) B 7 - N 11 /117. BD*( 1) B 8 - N 12 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 / 47. RY*( 2) B 7 1.29 1.11 0.034 10. BD ( 1) B 8 - N 11 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 10. BD ( 1) B 8 - N 11 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 10. BD ( 1) B 8 - N 11 /111. BD*( 1) H 6 - N 11 1.64 1.18 0.039 10. BD ( 1) B 8 - N 11 /112. BD*( 1) B 7 - N 10 0.63 1.19 0.025 10. BD ( 1) B 8 - N 11 /114. BD*( 1) B 7 - N 11 5.00 1.19 0.069 11. BD ( 2) B 8 - N 11 / 43. RY*( 2) H 6 0.74 2.54 0.040 11. BD ( 2) B 8 - N 11 / 48. RY*( 3) B 7 0.95 1.85 0.039 11. BD ( 2) B 8 - N 11 / 52. RY*( 7) B 7 1.17 1.08 0.033 11. BD ( 2) B 8 - N 11 /113. BD*( 2) B 7 - N 10 37.57 0.33 0.100 11. BD ( 2) B 8 - N 11 /116. BD*( 2) B 8 - N 11 0.72 0.33 0.014 12. BD ( 1) B 8 - N 12 / 67. RY*( 2) B 9 1.29 1.11 0.034 12. BD ( 1) B 8 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 12. BD ( 1) B 8 - N 12 /108. BD*( 1) H 3 - B 9 1.52 1.20 0.038 12. BD ( 1) B 8 - N 12 /111. BD*( 1) H 6 - N 11 1.89 1.18 0.042 12. BD ( 1) B 8 - N 12 /118. BD*( 1) B 9 - N 10 0.63 1.19 0.025 12. BD ( 1) B 8 - N 12 /119. BD*( 1) B 9 - N 12 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 / 47. RY*( 2) B 7 1.29 1.11 0.034 13. BD ( 1) B 9 - N 10 /107. BD*( 1) H 2 - N 12 1.89 1.18 0.042 13. BD ( 1) B 9 - N 10 /109. BD*( 1) H 4 - N 10 1.64 1.18 0.039 13. BD ( 1) B 9 - N 10 /110. BD*( 1) H 5 - B 7 1.52 1.20 0.038 13. BD ( 1) B 9 - N 10 /112. BD*( 1) B 7 - N 10 5.00 1.19 0.069 13. BD ( 1) B 9 - N 10 /114. BD*( 1) B 7 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 / 57. RY*( 2) B 8 1.29 1.11 0.034 14. BD ( 1) B 9 - N 12 /106. BD*( 1) H 1 - B 8 1.52 1.20 0.038 14. BD ( 1) B 9 - N 12 /107. BD*( 1) H 2 - N 12 1.64 1.18 0.039 14. BD ( 1) B 9 - N 12 /109. BD*( 1) H 4 - N 10 1.89 1.18 0.042 14. BD ( 1) B 9 - N 12 /115. BD*( 1) B 8 - N 11 0.63 1.19 0.025 14. BD ( 1) B 9 - N 12 /117. BD*( 1) B 8 - N 12 5.00 1.19 0.069 15. BD ( 2) B 9 - N 12 / 27. RY*( 2) H 2 0.74 2.54 0.040 15. BD ( 2) B 9 - N 12 / 58. RY*( 3) B 8 0.95 1.85 0.039 15. BD ( 2) B 9 - N 12 / 62. RY*( 7) B 8 1.17 1.08 0.033 15. BD ( 2) B 9 - N 12 /116. BD*( 2) B 8 - N 11 37.57 0.33 0.100 15. BD ( 2) B 9 - N 12 /120. BD*( 2) B 9 - N 12 0.72 0.33 0.014 16. CR ( 1) B 7 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 16. CR ( 1) B 7 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 16. CR ( 1) B 7 /115. BD*( 1) B 8 - N 11 2.03 7.16 0.108 16. CR ( 1) B 7 /118. BD*( 1) B 9 - N 10 2.03 7.16 0.108 17. CR ( 1) B 8 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 17. CR ( 1) B 8 /111. BD*( 1) H 6 - N 11 0.94 7.14 0.074 17. CR ( 1) B 8 /114. BD*( 1) B 7 - N 11 2.03 7.16 0.108 17. CR ( 1) B 8 /119. BD*( 1) B 9 - N 12 2.03 7.16 0.108 18. CR ( 1) B 9 /107. BD*( 1) H 2 - N 12 0.94 7.14 0.074 18. CR ( 1) B 9 /109. BD*( 1) H 4 - N 10 0.94 7.14 0.074 18. CR ( 1) B 9 /112. BD*( 1) B 7 - N 10 2.03 7.16 0.108 18. CR ( 1) B 9 /117. BD*( 1) B 8 - N 12 2.03 7.16 0.108 19. CR ( 1) N 10 / 47. RY*( 2) B 7 1.82 14.56 0.145 19. CR ( 1) N 10 / 67. RY*( 2) B 9 1.82 14.56 0.145 19. CR ( 1) N 10 /112. BD*( 1) B 7 - N 10 0.75 14.64 0.094 19. CR ( 1) N 10 /118. BD*( 1) B 9 - N 10 0.75 14.64 0.094 20. CR ( 1) N 11 / 47. RY*( 2) B 7 1.82 14.56 0.145 20. CR ( 1) N 11 / 57. RY*( 2) B 8 1.82 14.56 0.145 20. CR ( 1) N 11 /114. BD*( 1) B 7 - N 11 0.75 14.64 0.094 20. CR ( 1) N 11 /115. BD*( 1) B 8 - N 11 0.75 14.64 0.094 21. CR ( 1) N 12 / 57. RY*( 2) B 8 1.82 14.56 0.145 21. CR ( 1) N 12 / 67. RY*( 2) B 9 1.82 14.56 0.145 21. CR ( 1) N 12 /117. BD*( 1) B 8 - N 12 0.75 14.64 0.094 21. CR ( 1) N 12 /119. BD*( 1) B 9 - N 12 0.75 14.64 0.094 113. BD*( 2) B 7 - N 10 / 48. RY*( 3) B 7 0.52 1.51 0.084 113. BD*( 2) B 7 - N 10 / 52. RY*( 7) B 7 1.60 0.75 0.104 116. BD*( 2) B 8 - N 11 / 58. RY*( 3) B 8 0.52 1.51 0.084 116. BD*( 2) B 8 - N 11 / 62. RY*( 7) B 8 1.60 0.75 0.104 120. BD*( 2) B 9 - N 12 / 68. RY*( 3) B 9 0.52 1.51 0.084 120. BD*( 2) B 9 - N 12 / 72. RY*( 7) B 9 1.60 0.75 0.104 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6B3N3) 1. BD ( 1) H 1 - B 8 1.98670 -0.40394 114(v),119(v),86(v),96(v) 2. BD ( 1) H 2 - N 12 1.98495 -0.61480 115(v),118(v),117(g),119(g) 56(v),66(v) 3. BD ( 1) H 3 - B 9 1.98670 -0.40394 112(v),117(v),76(v),96(v) 4. BD ( 1) H 4 - N 10 1.98495 -0.61480 114(v),119(v),112(g),118(g) 46(v),66(v) 5. BD ( 1) H 5 - B 7 1.98670 -0.40394 115(v),118(v),76(v),86(v) 6. BD ( 1) H 6 - N 11 1.98495 -0.61480 112(v),117(v),114(g),115(g) 46(v),56(v) 7. BD ( 1) B 7 - N 10 1.98438 -0.68871 118(g),111(v),109(g),108(v) 67(v),119(v) 8. BD ( 2) B 7 - N 10 1.82090 -0.27139 120(v),72(v),68(v),35(v) 113(g) 9. BD ( 1) B 7 - N 11 1.98438 -0.68871 115(g),109(v),111(g),106(v) 57(v),117(v) 10. BD ( 1) B 8 - N 11 1.98438 -0.68871 114(g),107(v),111(g),110(v) 47(v),112(v) 11. BD ( 2) B 8 - N 11 1.82090 -0.27139 113(v),52(v),48(v),43(v) 116(g) 12. BD ( 1) B 8 - N 12 1.98438 -0.68871 119(g),111(v),107(g),108(v) 67(v),118(v) 13. BD ( 1) B 9 - N 10 1.98438 -0.68871 112(g),107(v),109(g),110(v) 47(v),114(v) 14. BD ( 1) B 9 - N 12 1.98438 -0.68871 117(g),109(v),107(g),106(v) 57(v),115(v) 15. BD ( 2) B 9 - N 12 1.82090 -0.27139 116(v),62(v),58(v),27(v) 120(g) 16. CR ( 1) B 7 1.99917 -6.65247 115(v),118(v),109(v),111(v) 17. CR ( 1) B 8 1.99917 -6.65247 114(v),119(v),107(v),111(v) 18. CR ( 1) B 9 1.99917 -6.65247 112(v),117(v),107(v),109(v) 19. CR ( 1) N 10 1.99943 -14.13097 47(v),67(v),112(g),118(g) 20. CR ( 1) N 11 1.99943 -14.13097 47(v),57(v),114(g),115(g) 21. CR ( 1) N 12 1.99943 -14.13097 57(v),67(v),117(g),119(g) 22. RY*( 1) H 1 0.00026 0.73512 23. RY*( 2) H 1 0.00001 2.39949 24. RY*( 3) H 1 0.00001 2.96291 25. RY*( 4) H 1 0.00001 2.22599 26. RY*( 1) H 2 0.00102 0.69913 27. RY*( 2) H 2 0.00039 2.26810 28. RY*( 3) H 2 0.00035 2.51063 29. RY*( 4) H 2 0.00001 3.01237 30. RY*( 1) H 3 0.00026 0.73512 31. RY*( 2) H 3 0.00001 2.82214 32. RY*( 3) H 3 0.00001 2.54026 33. RY*( 4) H 3 0.00001 2.22599 34. RY*( 1) H 4 0.00102 0.69913 35. RY*( 2) H 4 0.00039 2.26810 36. RY*( 3) H 4 0.00035 2.51063 37. RY*( 4) H 4 0.00001 3.01237 38. RY*( 1) H 5 0.00026 0.73512 39. RY*( 2) H 5 0.00001 2.82214 40. RY*( 3) H 5 0.00001 2.54026 41. RY*( 4) H 5 0.00001 2.22599 42. RY*( 1) H 6 0.00102 0.69913 43. RY*( 2) H 6 0.00039 2.26810 44. RY*( 3) H 6 0.00035 2.51063 45. RY*( 4) H 6 0.00001 3.01237 46. RY*( 1) B 7 0.00332 0.91846 47. RY*( 2) B 7 0.00272 0.42622 48. RY*( 3) B 7 0.00202 1.57571 49. RY*( 4) B 7 0.00072 0.92291 50. RY*( 5) B 7 0.00042 2.00895 51. RY*( 6) B 7 0.00021 2.78018 52. RY*( 7) B 7 0.00012 0.81067 53. RY*( 8) B 7 0.00000 2.16660 54. RY*( 9) B 7 0.00000 1.14394 55. RY*( 10) B 7 0.00001 1.89135 56. RY*( 1) B 8 0.00332 0.91846 57. RY*( 2) B 8 0.00272 0.42622 58. RY*( 3) B 8 0.00202 1.57571 59. RY*( 4) B 8 0.00072 0.92291 60. RY*( 5) B 8 0.00042 2.00895 61. RY*( 6) B 8 0.00021 2.78018 62. RY*( 7) B 8 0.00012 0.81067 63. RY*( 8) B 8 0.00000 1.14394 64. RY*( 9) B 8 0.00000 2.16895 65. RY*( 10) B 8 0.00001 1.88899 66. RY*( 1) B 9 0.00332 0.91846 67. RY*( 2) B 9 0.00272 0.42622 68. RY*( 3) B 9 0.00202 1.57571 69. RY*( 4) B 9 0.00072 0.92291 70. RY*( 5) B 9 0.00042 2.00895 71. RY*( 6) B 9 0.00021 2.78018 72. RY*( 7) B 9 0.00012 0.81067 73. RY*( 8) B 9 0.00000 2.16660 74. RY*( 9) B 9 0.00000 1.14394 75. RY*( 10) B 9 0.00001 1.89135 76. RY*( 1) N 10 0.00156 1.47218 77. RY*( 2) N 10 0.00095 1.19037 78. RY*( 3) N 10 0.00010 2.12744 79. RY*( 4) N 10 0.00009 1.25285 80. RY*( 5) N 10 0.00004 1.98326 81. RY*( 6) N 10 0.00003 2.50496 82. RY*( 7) N 10 0.00002 3.43741 83. RY*( 8) N 10 0.00000 1.51112 84. RY*( 9) N 10 0.00001 2.49541 85. RY*( 10) N 10 0.00001 2.22083 86. RY*( 1) N 11 0.00156 1.47218 87. RY*( 2) N 11 0.00095 1.19037 88. RY*( 3) N 11 0.00010 2.12744 89. RY*( 4) N 11 0.00009 1.25285 90. RY*( 5) N 11 0.00004 1.98326 91. RY*( 6) N 11 0.00003 2.50496 92. RY*( 7) N 11 0.00002 3.44088 93. RY*( 8) N 11 0.00000 1.51112 94. RY*( 9) N 11 0.00001 2.49072 95. RY*( 10) N 11 0.00001 2.22204 96. RY*( 1) N 12 0.00156 1.47218 97. RY*( 2) N 12 0.00095 1.19037 98. RY*( 3) N 12 0.00010 2.12744 99. RY*( 4) N 12 0.00009 1.25285 100. RY*( 5) N 12 0.00004 1.98326 101. RY*( 6) N 12 0.00003 2.50496 102. RY*( 7) N 12 0.00002 3.44088 103. RY*( 8) N 12 0.00000 1.51112 104. RY*( 9) N 12 0.00001 2.49072 105. RY*( 10) N 12 0.00001 2.22204 106. BD*( 1) H 1 - B 8 0.00614 0.50974 107. BD*( 1) H 2 - N 12 0.01234 0.49137 108. BD*( 1) H 3 - B 9 0.00614 0.50974 109. BD*( 1) H 4 - N 10 0.01234 0.49137 110. BD*( 1) H 5 - B 7 0.00614 0.50974 111. BD*( 1) H 6 - N 11 0.01234 0.49137 112. BD*( 1) B 7 - N 10 0.01539 0.50520 113. BD*( 2) B 7 - N 10 0.17642 0.06321 120(v),116(v),52(g),48(g) 114. BD*( 1) B 7 - N 11 0.01539 0.50520 115. BD*( 1) B 8 - N 11 0.01539 0.50520 116. BD*( 2) B 8 - N 11 0.17642 0.06321 120(v),113(v),62(g),58(g) 117. BD*( 1) B 8 - N 12 0.01539 0.50520 118. BD*( 1) B 9 - N 10 0.01539 0.50520 119. BD*( 1) B 9 - N 12 0.01539 0.50520 120. BD*( 2) B 9 - N 12 0.17642 0.06321 116(v),113(v),72(g),68(g) ------------------------------- Total Lewis 41.27972 ( 98.2850%) Valence non-Lewis 0.67703 ( 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 --- -2.7054 -0.0497 -0.0037 0.0202 1.9426 1.9473 Low frequencies --- 289.7142 289.7150 404.4326 Diagonal vibrational polarizability: 7.3606090 7.3604869 14.1115917 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 -- 289.7141 289.7149 404.4326 Red. masses -- 2.9242 2.9242 1.9251 Frc consts -- 0.1446 0.1446 0.1855 IR Inten -- 0.0000 0.0000 23.5186 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.18 0.00 0.00 0.67 0.00 0.00 0.53 2 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 3 1 0.00 0.00 -0.49 0.00 0.00 -0.49 0.00 0.00 0.53 4 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 5 1 0.00 0.00 0.67 0.00 0.00 -0.18 0.00 0.00 0.53 6 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 7 5 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 0.10 8 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 10 7 0.00 0.00 -0.06 0.00 0.00 0.24 0.00 0.00 -0.13 11 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 12 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 4 5 6 ?A ?A E" Frequencies -- 525.0649 525.0678 710.4516 Red. masses -- 6.4513 6.4514 1.1572 Frc consts -- 1.0479 1.0479 0.3441 IR Inten -- 0.6339 0.6342 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.34 0.00 0.24 0.09 0.00 0.00 0.00 0.03 2 1 0.01 -0.20 0.00 -0.32 -0.13 0.00 0.00 0.00 0.77 3 1 -0.13 0.28 0.00 0.31 0.03 0.00 0.00 0.00 0.09 4 1 0.05 -0.35 0.00 -0.17 -0.09 0.00 0.00 0.00 -0.21 5 1 -0.04 0.26 0.00 0.33 0.12 0.00 0.00 0.00 -0.13 6 1 0.16 -0.24 0.00 -0.28 0.02 0.00 0.00 0.00 -0.57 7 5 0.14 -0.06 0.00 0.28 0.20 0.00 0.00 0.00 0.05 8 5 0.03 0.35 0.00 -0.13 0.09 0.00 0.00 0.00 -0.01 9 5 -0.27 0.05 0.00 0.17 -0.21 0.00 0.00 0.00 -0.04 10 7 -0.05 -0.35 0.00 0.17 -0.09 0.00 0.00 0.00 0.02 11 7 0.29 -0.02 0.00 -0.16 0.24 0.00 0.00 0.00 0.05 12 7 -0.17 0.10 0.00 -0.28 -0.22 0.00 0.00 0.00 -0.07 7 8 9 E" A2" ?A Frequencies -- 710.4538 732.5397 864.4412 Red. masses -- 1.1572 1.2623 7.4065 Frc consts -- 0.3441 0.3991 3.2609 IR Inten -- 0.0000 59.8220 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 2 1 0.00 0.00 -0.21 0.00 0.00 0.56 -0.36 -0.21 0.00 3 1 0.00 0.00 0.09 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 0.77 0.00 0.00 0.56 0.00 0.41 0.00 5 1 0.00 0.00 0.03 0.00 0.00 0.08 0.02 0.01 0.00 6 1 0.00 0.00 -0.57 0.00 0.00 0.56 0.36 -0.21 0.00 7 5 0.00 0.00 -0.01 0.00 0.00 -0.09 0.01 0.00 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 -0.01 0.00 0.00 10 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.41 0.00 11 7 0.00 0.00 0.05 0.00 0.00 0.02 0.35 -0.20 0.00 12 7 0.00 0.00 0.02 0.00 0.00 0.02 -0.35 -0.20 0.00 10 11 12 E" E" A2" Frequencies -- 927.5591 927.5595 936.9613 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7503 0.7503 0.7529 IR Inten -- 0.0000 0.0000 236.2498 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.75 0.00 0.00 -0.20 0.00 0.00 0.49 2 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 3 1 0.00 0.00 -0.55 0.00 0.00 -0.55 0.00 0.00 0.49 4 1 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 -0.28 5 1 0.00 0.00 -0.20 0.00 0.00 0.75 0.00 0.00 0.49 6 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 7 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 8 5 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 -0.10 9 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 11 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 12 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 ?A ?A ?A Frequencies -- 944.4883 944.4914 944.9331 Red. masses -- 1.6463 1.6462 5.7235 Frc consts -- 0.8653 0.8652 3.0110 IR Inten -- 0.0040 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.13 0.00 0.68 -0.03 0.00 0.00 0.42 0.00 2 1 -0.18 0.26 0.00 -0.04 -0.12 0.00 0.01 0.00 0.00 3 1 0.33 0.38 0.00 0.16 0.48 0.00 0.36 -0.21 0.00 4 1 -0.08 -0.09 0.00 0.31 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.37 0.57 0.00 -0.02 -0.22 0.00 -0.36 -0.21 0.00 6 1 0.17 0.16 0.00 0.06 0.23 0.00 -0.01 0.00 0.00 7 5 -0.08 0.07 0.00 -0.10 -0.09 0.00 -0.34 -0.20 0.00 8 5 -0.03 -0.13 0.00 0.11 -0.03 0.00 0.00 0.40 0.00 9 5 0.12 0.02 0.00 -0.04 0.11 0.00 0.34 -0.20 0.00 10 7 -0.01 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 11 7 0.07 0.00 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 12 7 -0.04 0.03 0.00 -0.07 -0.05 0.00 -0.01 0.00 0.00 16 17 18 ?A ?A ?A Frequencies -- 1051.8595 1080.6816 1080.6823 Red. masses -- 1.0306 1.2599 1.2599 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1994 0.1996 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 0.00 0.00 -0.50 -0.01 0.00 0.13 -0.05 0.00 2 1 -0.15 0.26 0.00 0.05 -0.16 0.00 -0.31 0.51 0.00 3 1 -0.25 -0.43 0.00 -0.21 -0.30 0.00 -0.15 -0.34 0.00 4 1 0.30 0.00 0.00 0.60 -0.01 0.00 -0.16 -0.04 0.00 5 1 -0.25 0.43 0.00 -0.11 0.09 0.00 0.24 -0.44 0.00 6 1 -0.15 -0.26 0.00 0.20 0.39 0.00 0.24 0.36 0.00 7 5 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 -0.03 0.00 8 5 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.05 0.00 9 5 0.00 0.01 0.00 -0.04 0.00 0.00 0.02 -0.03 0.00 10 7 0.02 0.00 0.00 0.09 -0.01 0.00 -0.02 -0.03 0.00 11 7 -0.01 -0.02 0.00 0.01 0.07 0.00 0.06 0.05 0.00 12 7 -0.01 0.02 0.00 -0.02 -0.04 0.00 -0.05 0.08 0.00 19 20 21 ?A ?A ?A Frequencies -- 1245.2784 1314.1128 1400.1303 Red. masses -- 4.3235 1.4703 1.9481 Frc consts -- 3.9502 1.4960 2.2500 IR Inten -- 0.0000 0.0000 10.9675 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.00 0.00 -0.24 0.00 0.00 0.12 -0.10 0.00 2 1 -0.19 0.33 0.00 -0.26 0.44 0.00 0.27 -0.52 0.00 3 1 0.14 0.25 0.00 0.12 0.21 0.00 -0.10 -0.32 0.00 4 1 0.38 0.00 0.00 0.51 0.00 0.00 0.16 -0.09 0.00 5 1 0.14 -0.25 0.00 0.12 -0.21 0.00 0.20 -0.40 0.00 6 1 -0.19 -0.33 0.00 -0.26 -0.44 0.00 -0.16 -0.41 0.00 7 5 -0.14 0.25 0.00 0.01 -0.01 0.00 -0.12 0.16 0.00 8 5 0.29 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.07 0.00 9 5 -0.14 -0.25 0.00 0.01 0.01 0.00 0.12 0.10 0.00 10 7 0.15 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.08 0.00 11 7 -0.07 -0.13 0.00 0.05 0.09 0.00 0.08 0.02 0.00 12 7 -0.07 0.13 0.00 0.05 -0.09 0.00 -0.05 0.05 0.00 22 23 24 ?A ?A ?A Frequencies -- 1400.1317 1492.2258 1492.2259 Red. masses -- 1.9481 4.2283 4.2282 Frc consts -- 2.2501 5.5473 5.5472 IR Inten -- 10.9726 493.8996 493.9017 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 -0.03 0.00 0.06 0.19 0.00 -0.24 0.05 0.00 2 1 -0.15 0.09 0.00 -0.31 0.50 0.00 0.00 -0.18 0.00 3 1 -0.23 -0.25 0.00 -0.21 -0.08 0.00 0.03 -0.22 0.00 4 1 -0.59 -0.02 0.00 -0.16 -0.09 0.00 0.59 -0.02 0.00 5 1 -0.15 0.05 0.00 0.16 -0.18 0.00 0.13 0.15 0.00 6 1 -0.27 -0.34 0.00 0.27 0.34 0.00 0.16 0.40 0.00 7 5 -0.04 -0.08 0.00 -0.09 0.24 0.00 0.18 0.02 0.00 8 5 0.20 -0.02 0.00 -0.07 0.17 0.00 0.26 0.04 0.00 9 5 0.03 0.15 0.00 -0.01 0.22 0.00 0.20 0.10 0.00 10 7 0.07 -0.02 0.00 0.07 -0.09 0.00 -0.27 -0.02 0.00 11 7 -0.02 0.07 0.00 -0.04 -0.21 0.00 -0.16 -0.14 0.00 12 7 -0.06 -0.06 0.00 0.12 -0.25 0.00 -0.12 0.02 0.00 25 26 27 ?A ?A ?A Frequencies -- 2641.2735 2641.2738 2651.1869 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5160 4.5160 4.5592 IR Inten -- 283.5550 283.5546 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.78 0.00 0.00 0.21 0.00 0.00 0.57 0.00 2 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 1 -0.50 0.29 0.00 0.50 -0.29 0.00 0.50 -0.29 0.00 4 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.18 0.10 0.00 0.68 0.39 0.00 -0.50 -0.29 0.00 6 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 7 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 8 5 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 9 5 0.05 -0.03 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 ?A ?A ?A Frequencies -- 3641.5422 3643.3674 3643.3678 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4132 8.4163 8.4163 IR Inten -- 0.0000 39.7087 39.7104 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.50 -0.29 0.00 0.18 0.10 0.00 0.68 0.39 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.58 0.00 0.00 0.79 0.00 0.00 0.21 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.50 -0.29 0.00 -0.50 0.29 0.00 0.50 -0.29 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 11 7 -0.04 0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 7 0.04 0.02 0.00 -0.01 -0.01 0.00 -0.05 -0.03 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55934 342.55934 685.11868 X -0.05019 0.99874 0.00000 Y 0.99874 0.05019 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26840 5.26840 2.63420 Zero-point vibrational energy 245815.9 (Joules/Mol) 58.75142 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.83 416.83 581.89 755.45 755.45 (Kelvin) 1022.18 1022.18 1053.96 1243.74 1334.55 1334.55 1348.08 1358.91 1358.91 1359.55 1513.39 1554.86 1554.86 1791.68 1890.71 2014.47 2014.47 2146.98 2146.98 3800.20 3800.20 3814.46 5239.36 5241.99 5241.99 Zero-point correction= 0.093626 (Hartree/Particle) Thermal correction to Energy= 0.098836 Thermal correction to Enthalpy= 0.099780 Thermal correction to Gibbs Free Energy= 0.067193 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.617406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.443 68.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 22.328 Vibrational 60.243 14.481 7.165 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.124048D-30 -30.906410 -71.164640 Total V=0 0.144087D+13 12.158625 27.996269 Vib (Bot) 0.255515D-42 -42.592583 -98.073046 Vib (Bot) 1 0.660179D+00 -0.180338 -0.415245 Vib (Bot) 2 0.660177D+00 -0.180340 -0.415248 Vib (Bot) 3 0.439273D+00 -0.357266 -0.822635 Vib (Bot) 4 0.305987D+00 -0.514297 -1.184213 Vib (Bot) 5 0.305984D+00 -0.514301 -1.184221 Vib (V=0) 0.296792D+01 0.472452 1.087862 Vib (V=0) 1 0.132815D+01 0.123248 0.283789 Vib (V=0) 2 0.132815D+01 0.123247 0.283787 Vib (V=0) 3 0.116555D+01 0.066532 0.153195 Vib (V=0) 4 0.108620D+01 0.035909 0.082683 Vib (V=0) 5 0.108620D+01 0.035908 0.082682 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.169166D+05 4.228314 9.736053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073925 0.000042681 0.000000000 2 1 0.000000000 -0.000033496 0.000000000 3 1 -0.000073925 0.000042681 0.000000000 4 1 0.000029008 0.000016748 0.000000000 5 1 0.000000000 -0.000085361 0.000000000 6 1 -0.000029008 0.000016748 0.000000000 7 5 0.000000000 0.000201113 0.000000000 8 5 -0.000174169 -0.000100556 0.000000000 9 5 0.000174169 -0.000100556 0.000000000 10 7 -0.000013181 -0.000007610 0.000000000 11 7 0.000013181 -0.000007610 0.000000000 12 7 0.000000000 0.000015220 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201113 RMS 0.000063957 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085361 RMS 0.000032727 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 --- 0.00986 0.01066 0.01066 0.01225 0.01225 Eigenvalues --- 0.01419 0.02986 0.02986 0.03415 0.08788 Eigenvalues --- 0.09157 0.09157 0.10670 0.11338 0.11338 Eigenvalues --- 0.15829 0.15829 0.16569 0.24448 0.24448 Eigenvalues --- 0.24794 0.26570 0.33625 0.33625 0.38170 Eigenvalues --- 0.38170 0.41630 0.47376 0.47376 0.47415 Angle between quadratic step and forces= 20.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007931 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.95D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 0.00009 0.00000 0.00037 0.00037 2.25847 R2 1.90815 -0.00003 0.00000 -0.00008 -0.00008 1.90807 R3 2.25809 0.00009 0.00000 0.00037 0.00037 2.25847 R4 1.90815 -0.00003 0.00000 -0.00008 -0.00008 1.90807 R5 2.25809 0.00009 0.00000 0.00037 0.00037 2.25847 R6 1.90815 -0.00003 0.00000 -0.00008 -0.00008 1.90807 R7 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 R8 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 R9 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 R10 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 R11 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 R12 2.70358 -0.00007 0.00000 -0.00018 -0.00018 2.70341 A1 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A2 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A3 2.04416 0.00002 0.00000 0.00017 0.00017 2.04434 A4 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A5 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A6 2.04416 0.00002 0.00000 0.00017 0.00017 2.04434 A7 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A8 2.11951 -0.00001 0.00000 -0.00009 -0.00009 2.11943 A9 2.04416 0.00002 0.00000 0.00017 0.00017 2.04434 A10 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A11 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A12 2.14463 -0.00002 0.00000 -0.00017 -0.00017 2.14446 A13 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A14 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A15 2.14463 -0.00002 0.00000 -0.00017 -0.00017 2.14446 A16 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A17 2.06928 0.00001 0.00000 0.00009 0.00009 2.06937 A18 2.14463 -0.00002 0.00000 -0.00017 -0.00017 2.14446 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 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.061626D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,11) 1.0097 -DE/DX = 0.0 ! ! 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(5,7,10) 121.4391 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4391 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1218 -DE/DX = 0.0 ! ! A4 A(1,8,11) 121.4391 -DE/DX = 0.0 ! ! A5 A(1,8,12) 121.4391 -DE/DX = 0.0 ! ! A6 A(11,8,12) 117.1218 -DE/DX = 0.0 ! ! A7 A(3,9,10) 121.4391 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4391 -DE/DX = 0.0 ! ! A9 A(10,9,12) 117.1218 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.5609 -DE/DX = 0.0 ! ! A11 A(4,10,9) 118.5609 -DE/DX = 0.0 ! ! A12 A(7,10,9) 122.8782 -DE/DX = 0.0 ! ! A13 A(6,11,7) 118.5609 -DE/DX = 0.0 ! ! A14 A(6,11,8) 118.5609 -DE/DX = 0.0 ! ! A15 A(7,11,8) 122.8782 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5609 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5609 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8782 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0 -DE/DX = 0.0 ! ! D6 D(5,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,11,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,6) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) 0.0 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,2) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,9,10,4) 0.0 -DE/DX = 0.0 ! ! D18 D(3,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,2) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d,p)|B3H6N3|SS6416|24 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Borazine opt + freq||0,1|H,2.2914155888,1.322949407,0.| H,0.,2.419228541,0.|H,-2.2914155888,1.322949407,0.|H,-2.0951133741,-1. 2096142705,0.|H,0.,-2.645898814,0.|H,2.0951133741,-1.2096142705,0.|B,0 .,-1.4509672597,0.|B,1.2565745069,0.7254836298,0.|B,-1.2565745069,0.72 54836298,0.|N,-1.220644591,-0.7047394832,0.|N,1.220644591,-0.704739483 2,0.|N,0.,1.4094789664,0.||Version=EM64W-G09RevD.01|HF=-242.6845987|RM SD=1.569e-009|RMSF=6.396e-005|ZeroPoint=0.0936263|Thermal=0.0988363|Di pole=0.,0.,0.|DipoleDeriv=-0.3053706,-0.1008604,0.,-0.1008604,-0.18890 7,0.,0.,0.,-0.1249009,0.1820225,0.0000065,0.,-0.0000012,0.1272398,0.,0 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MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 14:46:17 2018.