Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3856. 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 21-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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=1/1; 99/9=1/99; -------------------------- Boratabenzene optimisation -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. -1.20762 -0.73178 C 0. -1.20839 0.66338 C 0. 0. 1.36158 C 0. 1.20839 0.66338 C 0. 1.20762 -0.73178 H 0. -2.15964 -1.28206 H 0. -2.16121 1.21237 H 0. 0. 2.46126 H 0. 2.16121 1.21237 H 0. 2.15964 -1.28206 H 0. 0. -2.5281 B 0. 0. -1.4285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3942 estimate D2E/DX2 ! ! R4 R(2,3) 1.3956 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3956 estimate D2E/DX2 ! ! R7 R(3,8) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3952 estimate D2E/DX2 ! ! R9 R(4,9) 1.0997 estimate D2E/DX2 ! ! R10 R(5,10) 1.0996 estimate D2E/DX2 ! ! R11 R(5,12) 1.3942 estimate D2E/DX2 ! ! R12 R(11,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0135 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9892 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9876 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0316 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9618 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0191 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0191 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.9876 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0316 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.9808 estimate D2E/DX2 ! ! A13 A(4,5,10) 119.9972 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0135 estimate D2E/DX2 ! ! A15 A(10,5,12) 119.9892 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0358 estimate D2E/DX2 ! ! A17 A(1,12,11) 119.9821 estimate D2E/DX2 ! ! A18 A(5,12,11) 119.9821 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,11) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,11) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,12,11) 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 6 0 0.000000 -1.207624 -0.731779 2 6 0 0.000000 -1.208390 0.663381 3 6 0 0.000000 0.000000 1.361582 4 6 0 0.000000 1.208390 0.663381 5 6 0 0.000000 1.207624 -0.731779 6 1 0 0.000000 -2.159640 -1.282060 7 1 0 0.000000 -2.161205 1.212366 8 1 0 0.000000 0.000000 2.461262 9 1 0 0.000000 2.161205 1.212366 10 1 0 0.000000 2.159640 -1.282060 11 1 0 0.000000 0.000000 -2.528101 12 5 0 0.000000 0.000000 -1.428498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416716 1.395597 0.000000 4 C 2.789910 2.416780 1.395597 0.000000 5 C 2.415249 2.789910 2.416716 1.395160 0.000000 6 H 1.099610 2.165553 3.413633 3.889520 3.411931 7 H 2.165414 1.099655 2.166350 3.414024 3.889564 8 H 3.413776 2.166237 1.099680 2.166237 3.413776 9 H 3.889564 3.414024 2.166350 1.099655 2.165414 10 H 3.411931 3.889520 3.413633 2.165553 1.099610 11 H 2.164516 3.412589 3.889683 3.412589 2.164516 12 B 1.394193 2.415815 2.790080 2.415815 1.394193 6 7 8 9 10 6 H 0.000000 7 H 2.494427 0.000000 8 H 4.321632 2.496107 0.000000 9 H 4.989175 4.322410 2.496107 0.000000 10 H 4.319279 4.989175 4.321632 2.494427 0.000000 11 H 2.493323 4.319943 4.989363 4.319943 2.493323 12 B 2.164599 3.412473 3.889760 3.412473 2.164599 11 12 11 H 0.000000 12 B 1.099604 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.207624 -0.731779 2 6 0 0.000000 1.208390 0.663381 3 6 0 0.000000 0.000000 1.361582 4 6 0 0.000000 -1.208390 0.663381 5 6 0 0.000000 -1.207624 -0.731779 6 1 0 0.000000 2.159640 -1.282060 7 1 0 0.000000 2.161205 1.212366 8 1 0 0.000000 0.000000 2.461262 9 1 0 0.000000 -2.161205 1.212366 10 1 0 0.000000 -2.159640 -1.282060 11 1 0 0.000000 0.000000 -2.528101 12 5 0 0.000000 0.000000 -1.428498 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8137182 5.6872787 2.8749017 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 193.2979176933 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.08D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 2-B1. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -218.914778146 A.U. after 19 cycles NFock= 19 Conv=0.92D-09 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7748, after 0.7504 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -10.22327 -10.19772 -10.19771 -10.16490 -10.16489 Alpha occ. eigenvalues -- -6.67012 -0.84491 -0.73988 -0.70200 -0.59211 Alpha occ. eigenvalues -- -0.54694 -0.51428 -0.42673 -0.41978 -0.41487 Alpha occ. eigenvalues -- -0.39709 -0.37230 -0.31167 -0.30166 -0.25746 Alpha occ. eigenvalues -- -0.24640 Alpha virt. eigenvalues -- -0.00824 0.01453 0.08574 0.14103 0.15144 Alpha virt. eigenvalues -- 0.16804 0.17373 0.17589 0.24614 0.27835 Alpha virt. eigenvalues -- 0.29207 0.30416 0.31969 0.40405 0.40903 Alpha virt. eigenvalues -- 0.45157 0.45974 0.52307 0.54377 0.57895 Alpha virt. eigenvalues -- 0.58975 0.59214 0.60191 0.64497 0.65779 Alpha virt. eigenvalues -- 0.69331 0.69862 0.73643 0.79689 0.80862 Alpha virt. eigenvalues -- 0.82181 0.83330 0.83951 0.87888 0.91063 Alpha virt. eigenvalues -- 0.92015 1.00850 1.06464 1.07366 1.09166 Alpha virt. eigenvalues -- 1.12286 1.16860 1.17045 1.20563 1.27931 Alpha virt. eigenvalues -- 1.33881 1.36161 1.40209 1.40973 1.41400 Alpha virt. eigenvalues -- 1.53366 1.65478 1.70442 1.86109 1.88803 Alpha virt. eigenvalues -- 1.91879 1.92712 1.93147 1.93233 1.99222 Alpha virt. eigenvalues -- 2.00103 2.02490 2.05274 2.20053 2.28869 Alpha virt. eigenvalues -- 2.30996 2.33342 2.35203 2.36684 2.39055 Alpha virt. eigenvalues -- 2.39101 2.39475 2.41072 2.45491 2.47752 Alpha virt. eigenvalues -- 2.47880 2.53396 2.56872 2.57440 2.62258 Alpha virt. eigenvalues -- 2.74622 2.77619 2.82093 2.97301 3.02879 Alpha virt. eigenvalues -- 3.06368 3.20109 3.21983 3.24813 3.33188 Alpha virt. eigenvalues -- 3.48589 3.50891 3.65206 3.97214 4.18546 Alpha virt. eigenvalues -- 4.20442 4.43635 4.47724 4.77877 Beta occ. eigenvalues -- -10.21707 -10.19943 -10.19942 -10.16127 -10.16126 Beta occ. eigenvalues -- -6.66774 -0.83657 -0.73692 -0.68522 -0.58522 Beta occ. eigenvalues -- -0.54151 -0.51081 -0.42280 -0.41522 -0.41409 Beta occ. eigenvalues -- -0.39282 -0.34647 -0.30663 -0.29946 -0.24774 Beta virt. eigenvalues -- -0.15604 0.01151 0.04022 0.08748 0.14126 Beta virt. eigenvalues -- 0.15508 0.17538 0.17836 0.19058 0.25620 Beta virt. eigenvalues -- 0.28054 0.29689 0.30595 0.32312 0.40725 Beta virt. eigenvalues -- 0.41118 0.46364 0.46888 0.52687 0.55801 Beta virt. eigenvalues -- 0.58142 0.59570 0.59866 0.60263 0.66254 Beta virt. eigenvalues -- 0.66750 0.70444 0.70614 0.74893 0.80016 Beta virt. eigenvalues -- 0.80872 0.82515 0.83551 0.84234 0.88536 Beta virt. eigenvalues -- 0.91411 0.92172 1.00876 1.06915 1.07900 Beta virt. eigenvalues -- 1.09785 1.12444 1.18727 1.18756 1.20962 Beta virt. eigenvalues -- 1.28531 1.34902 1.37588 1.40611 1.41485 Beta virt. eigenvalues -- 1.42372 1.54323 1.66736 1.70773 1.86597 Beta virt. eigenvalues -- 1.88877 1.92614 1.93782 1.93965 1.94053 Beta virt. eigenvalues -- 1.99765 2.00668 2.04030 2.05353 2.21985 Beta virt. eigenvalues -- 2.29699 2.31293 2.33969 2.35514 2.36831 Beta virt. eigenvalues -- 2.39572 2.39627 2.39642 2.41146 2.46387 Beta virt. eigenvalues -- 2.47892 2.48444 2.53595 2.57641 2.57906 Beta virt. eigenvalues -- 2.63467 2.75366 2.78052 2.82352 2.97522 Beta virt. eigenvalues -- 3.03121 3.06714 3.20192 3.22001 3.24976 Beta virt. eigenvalues -- 3.33360 3.48693 3.51142 3.65994 3.97487 Beta virt. eigenvalues -- 4.19468 4.20510 4.44264 4.48324 4.78588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.733326 0.590056 -0.027547 -0.028606 -0.023515 0.360726 2 C 0.590056 4.854232 0.480635 -0.053725 -0.028606 -0.033466 3 C -0.027547 0.480635 4.950833 0.480635 -0.027547 0.006905 4 C -0.028606 -0.053725 0.480635 4.854232 0.590056 0.000512 5 C -0.023515 -0.028606 -0.027547 0.590056 4.733326 0.003870 6 H 0.360726 -0.033466 0.006905 0.000512 0.003870 0.655267 7 H -0.039834 0.362611 -0.057281 0.005548 0.000066 -0.009916 8 H 0.004315 -0.042160 0.370521 -0.042160 0.004315 -0.000165 9 H 0.000066 0.005548 -0.057281 0.362611 -0.039834 0.000014 10 H 0.003870 0.000512 0.006905 -0.033466 0.360726 -0.000192 11 H -0.028274 0.002306 0.001802 0.002306 -0.028274 -0.005714 12 B 0.509007 -0.028828 -0.079058 -0.028828 0.509007 -0.055985 7 8 9 10 11 12 1 C -0.039834 0.004315 0.000066 0.003870 -0.028274 0.509007 2 C 0.362611 -0.042160 0.005548 0.000512 0.002306 -0.028828 3 C -0.057281 0.370521 -0.057281 0.006905 0.001802 -0.079058 4 C 0.005548 -0.042160 0.362611 -0.033466 0.002306 -0.028828 5 C 0.000066 0.004315 -0.039834 0.360726 -0.028274 0.509007 6 H -0.009916 -0.000165 0.000014 -0.000192 -0.005714 -0.055985 7 H 0.650519 -0.006420 -0.000141 0.000014 -0.000246 0.008913 8 H -0.006420 0.612930 -0.006420 -0.000165 0.000021 0.000658 9 H -0.000141 -0.006420 0.650519 -0.009916 -0.000246 0.008913 10 H 0.000014 -0.000165 -0.009916 0.655267 -0.005714 -0.055985 11 H -0.000246 0.000021 -0.000246 -0.005714 0.764067 0.370620 12 B 0.008913 0.000658 0.008913 -0.055985 0.370620 3.827342 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.273953 -0.019236 -0.012613 -0.001335 -0.001265 0.002409 2 C -0.019236 -0.148519 0.018337 0.000858 -0.001335 0.000774 3 C -0.012613 0.018337 0.476762 0.018337 -0.012613 -0.000068 4 C -0.001335 0.000858 0.018337 -0.148519 -0.019236 -0.000080 5 C -0.001265 -0.001335 -0.012613 -0.019236 0.273953 0.000144 6 H 0.002409 0.000774 -0.000068 -0.000080 0.000144 -0.018154 7 H -0.000032 0.001399 -0.000112 -0.000003 -0.000055 0.000341 8 H -0.000047 0.000354 0.002120 0.000354 -0.000047 0.000005 9 H -0.000055 -0.000003 -0.000112 0.001399 -0.000032 -0.000001 10 H 0.000144 -0.000080 -0.000068 0.000774 0.002409 0.000006 11 H -0.001053 0.000045 -0.000088 0.000045 -0.001053 0.000141 12 B 0.057363 -0.006332 -0.011269 -0.006332 0.057363 0.000372 7 8 9 10 11 12 1 C -0.000032 -0.000047 -0.000055 0.000144 -0.001053 0.057363 2 C 0.001399 0.000354 -0.000003 -0.000080 0.000045 -0.006332 3 C -0.000112 0.002120 -0.000112 -0.000068 -0.000088 -0.011269 4 C -0.000003 0.000354 0.001399 0.000774 0.000045 -0.006332 5 C -0.000055 -0.000047 -0.000032 0.002409 -0.001053 0.057363 6 H 0.000341 0.000005 -0.000001 0.000006 0.000141 0.000372 7 H 0.002515 0.000145 -0.000002 -0.000001 0.000006 0.000032 8 H 0.000145 -0.024558 0.000145 0.000005 0.000000 -0.000027 9 H -0.000002 0.000145 0.002515 0.000341 0.000006 0.000032 10 H -0.000001 0.000005 0.000341 -0.018154 0.000141 0.000372 11 H 0.000006 0.000000 0.000006 0.000141 -0.020844 0.007826 12 B 0.000032 -0.000027 0.000032 0.000372 0.007826 0.189119 Mulliken charges and spin densities: 1 2 1 C -0.053589 0.298233 2 C -0.109114 -0.153738 3 C -0.049520 0.478615 4 C -0.109114 -0.153738 5 C -0.053589 0.298233 6 H 0.078144 -0.014110 7 H 0.086168 0.004235 8 H 0.104728 -0.021550 9 H 0.086168 0.004235 10 H 0.078144 -0.014110 11 H -0.072654 -0.014827 12 B 0.014227 0.288522 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.024556 0.284123 2 C -0.022946 -0.149503 3 C 0.055208 0.457066 4 C -0.022946 -0.149503 5 C 0.024556 0.284123 12 B -0.058427 0.273694 Electronic spatial extent (au): = 454.1840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8785 Tot= 1.8785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9583 YY= -32.5481 ZZ= -35.1195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0830 YY= 2.3272 ZZ= -0.2442 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.9032 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5362 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6605 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.2373 YYYY= -279.8446 ZZZZ= -315.3806 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6376 XXZZ= -58.8547 YYZZ= -93.3266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932979176933D+02 E-N=-8.933613683968D+02 KE= 2.175162361738D+02 Symmetry A1 KE= 1.348242376619D+02 Symmetry A2 KE= 2.223299399677D+00 Symmetry B1 KE= 2.898149143885D+00 Symmetry B2 KE= 7.757054996832D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02052 23.06487 8.23012 7.69361 2 C(13) -0.02299 -25.84647 -9.22266 -8.62145 3 C(13) 0.04773 53.65506 19.14546 17.89740 4 C(13) -0.02299 -25.84647 -9.22266 -8.62145 5 C(13) 0.02052 23.06487 8.23012 7.69361 6 H(1) -0.00435 -19.42235 -6.93038 -6.47860 7 H(1) 0.00136 6.06326 2.16352 2.02249 8 H(1) -0.00703 -31.43782 -11.21780 -10.48653 9 H(1) 0.00136 6.06326 2.16352 2.02249 10 H(1) -0.00435 -19.42235 -6.93038 -6.47860 11 H(1) -0.00313 -14.00171 -4.99616 -4.67047 12 B(11) 0.00566 8.11732 2.89646 2.70765 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.297487 -0.141065 -0.156423 2 Atom -0.108473 0.050730 0.057743 3 Atom 0.472864 -0.245010 -0.227854 4 Atom -0.108473 0.050730 0.057743 5 Atom 0.297487 -0.141065 -0.156423 6 Atom -0.004144 0.019797 -0.015653 7 Atom -0.006445 0.004861 0.001583 8 Atom -0.002921 -0.031985 0.034905 9 Atom -0.006445 0.004861 0.001583 10 Atom -0.004144 0.019797 -0.015653 11 Atom -0.003260 -0.016070 0.019330 12 Atom 0.144082 -0.062651 -0.081431 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000587 2 Atom 0.000000 0.000000 -0.005068 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.005068 5 Atom 0.000000 0.000000 0.000587 6 Atom 0.000000 0.000000 -0.016301 7 Atom 0.000000 0.000000 -0.002878 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.002878 10 Atom 0.000000 0.000000 0.016301 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1564 -20.993 -7.491 -7.003 0.0000 0.0382 0.9993 1 C(13) Bbb -0.1410 -18.927 -6.753 -6.313 0.0000 0.9993 -0.0382 Bcc 0.2975 39.920 14.244 13.316 1.0000 0.0000 0.0000 Baa -0.1085 -14.556 -5.194 -4.855 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0481 6.451 2.302 2.152 0.0000 0.8857 0.4642 Bcc 0.0604 8.105 2.892 2.704 0.0000 -0.4642 0.8857 Baa -0.2450 -32.878 -11.732 -10.967 0.0000 1.0000 0.0000 3 C(13) Bbb -0.2279 -30.576 -10.910 -10.199 0.0000 0.0000 1.0000 Bcc 0.4729 63.454 22.642 21.166 1.0000 0.0000 0.0000 Baa -0.1085 -14.556 -5.194 -4.855 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0481 6.451 2.302 2.152 0.0000 0.8857 -0.4642 Bcc 0.0604 8.105 2.892 2.704 0.0000 0.4642 0.8857 Baa -0.1564 -20.993 -7.491 -7.003 0.0000 -0.0382 0.9993 5 C(13) Bbb -0.1410 -18.927 -6.753 -6.313 0.0000 0.9993 0.0382 Bcc 0.2975 39.920 14.244 13.316 1.0000 0.0000 0.0000 Baa -0.0220 -11.743 -4.190 -3.917 0.0000 0.3633 0.9317 6 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 1.0000 0.0000 0.0000 Bcc 0.0262 13.954 4.979 4.655 0.0000 0.9317 -0.3633 Baa -0.0064 -3.439 -1.227 -1.147 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0001 -0.048 -0.017 -0.016 0.0000 0.5025 0.8646 Bcc 0.0065 3.486 1.244 1.163 0.0000 0.8646 -0.5025 Baa -0.0320 -17.066 -6.089 -5.692 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0029 -1.558 -0.556 -0.520 1.0000 0.0000 0.0000 Bcc 0.0349 18.624 6.645 6.212 0.0000 0.0000 1.0000 Baa -0.0064 -3.439 -1.227 -1.147 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0001 -0.048 -0.017 -0.016 0.0000 -0.5025 0.8646 Bcc 0.0065 3.486 1.244 1.163 0.0000 0.8646 0.5025 Baa -0.0220 -11.743 -4.190 -3.917 0.0000 -0.3633 0.9317 10 H(1) Bbb -0.0041 -2.211 -0.789 -0.738 1.0000 0.0000 0.0000 Bcc 0.0262 13.954 4.979 4.655 0.0000 0.9317 0.3633 Baa -0.0161 -8.574 -3.059 -2.860 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0033 -1.740 -0.621 -0.580 1.0000 0.0000 0.0000 Bcc 0.0193 10.314 3.680 3.440 0.0000 0.0000 1.0000 Baa -0.0814 -13.942 -4.975 -4.651 0.0000 0.0000 1.0000 12 B(11) Bbb -0.0627 -10.727 -3.828 -3.578 0.0000 1.0000 0.0000 Bcc 0.1441 24.669 8.803 8.229 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.104681118 0.066197030 2 6 0.000000000 -0.036024931 -0.019662446 3 6 0.000000000 0.000000000 0.020305295 4 6 0.000000000 0.036024931 -0.019662446 5 6 0.000000000 0.104681118 0.066197030 6 1 0.000000000 0.000870915 0.010581203 7 1 0.000000000 0.007879197 -0.000695819 8 1 0.000000000 0.000000000 -0.008052113 9 1 0.000000000 -0.007879197 -0.000695819 10 1 0.000000000 -0.000870915 0.010581203 11 1 0.000000000 0.000000000 -0.059951810 12 5 0.000000000 0.000000000 -0.065141308 ------------------------------------------------------------------- Cartesian Forces: Max 0.104681118 RMS 0.034445813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118863999 RMS 0.025992421 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 --- 0.02147 0.02149 0.02150 0.02150 0.02262 Eigenvalues --- 0.02398 0.02449 0.02585 0.02695 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33718 0.33720 Eigenvalues --- 0.33720 0.33725 0.33725 0.33726 0.42106 Eigenvalues --- 0.42130 0.46372 0.46432 0.46480 0.46568 RFO step: Lambda=-7.26749435D-02 EMin= 2.14699861D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.06149245 RMS(Int)= 0.00082325 Iteration 2 RMS(Cart)= 0.00103823 RMS(Int)= 0.00006770 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006770 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.01423 0.00000 -0.02065 -0.02065 2.61582 R2 2.07796 -0.00605 0.00000 -0.01150 -0.01150 2.06646 R3 2.63464 0.11886 0.00000 0.17766 0.17777 2.81241 R4 2.63730 0.02975 0.00000 0.03750 0.03740 2.67470 R5 2.07805 -0.00717 0.00000 -0.01364 -0.01364 2.06441 R6 2.63730 0.02975 0.00000 0.03750 0.03740 2.67470 R7 2.07809 -0.00805 0.00000 -0.01531 -0.01531 2.06278 R8 2.63647 -0.01423 0.00000 -0.02065 -0.02065 2.61582 R9 2.07805 -0.00717 0.00000 -0.01364 -0.01364 2.06441 R10 2.07796 -0.00605 0.00000 -0.01150 -0.01150 2.06646 R11 2.63464 0.11886 0.00000 0.17766 0.17777 2.81241 R12 2.07795 0.05995 0.00000 0.11397 0.11397 2.19192 A1 2.09435 -0.00517 0.00000 -0.02531 -0.02536 2.06898 A2 2.09463 -0.00779 0.00000 -0.01010 -0.01000 2.08464 A3 2.09421 0.01296 0.00000 0.03541 0.03536 2.12957 A4 2.09418 0.00524 0.00000 0.00331 0.00320 2.09738 A5 2.09406 0.00084 0.00000 0.00994 0.00999 2.10405 A6 2.09495 -0.00608 0.00000 -0.01324 -0.01319 2.08176 A7 2.09373 0.02532 0.00000 0.04614 0.04593 2.13965 A8 2.09473 -0.01266 0.00000 -0.02307 -0.02296 2.07177 A9 2.09473 -0.01266 0.00000 -0.02307 -0.02296 2.07177 A10 2.09418 0.00524 0.00000 0.00331 0.00320 2.09738 A11 2.09495 -0.00608 0.00000 -0.01324 -0.01319 2.08176 A12 2.09406 0.00084 0.00000 0.00994 0.00999 2.10405 A13 2.09435 -0.00517 0.00000 -0.02531 -0.02536 2.06898 A14 2.09463 -0.00779 0.00000 -0.01010 -0.01000 2.08464 A15 2.09421 0.01296 0.00000 0.03541 0.03536 2.12957 A16 2.09502 -0.02021 0.00000 -0.03255 -0.03234 2.06269 A17 2.09408 0.01011 0.00000 0.01628 0.01617 2.11025 A18 2.09408 0.01011 0.00000 0.01628 0.01617 2.11025 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.118864 0.000015 NO RMS Force 0.025992 0.000010 NO Maximum Displacement 0.219405 0.000060 NO RMS Displacement 0.061130 0.000040 NO Predicted change in Energy=-3.783015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.276914 -0.719821 2 6 0 0.000000 -1.241461 0.663955 3 6 0 0.000000 0.000000 1.343732 4 6 0 0.000000 1.241461 0.663955 5 6 0 0.000000 1.276914 -0.719821 6 1 0 0.000000 -2.250589 -1.217570 7 1 0 0.000000 -2.167691 1.243194 8 1 0 0.000000 0.000000 2.435310 9 1 0 0.000000 2.167691 1.243194 10 1 0 0.000000 2.250589 -1.217570 11 1 0 0.000000 0.000000 -2.644206 12 5 0 0.000000 0.000000 -1.484293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384230 0.000000 3 C 2.426676 1.415388 0.000000 4 C 2.873508 2.482923 1.415388 0.000000 5 C 2.553828 2.873508 2.426676 1.384230 0.000000 6 H 1.093525 2.135058 3.409606 3.966680 3.562447 7 H 2.155670 1.092437 2.170021 3.458010 3.964685 8 H 3.403727 2.163082 1.091578 2.163082 3.403727 9 H 3.964685 3.458010 2.170021 1.092437 2.155670 10 H 3.562447 3.966680 3.409606 2.135058 1.093525 11 H 2.309495 3.533434 3.987937 3.533434 2.309495 12 B 1.488263 2.481169 2.828025 2.481169 1.488263 6 7 8 9 10 6 H 0.000000 7 H 2.462160 0.000000 8 H 4.290534 2.473868 0.000000 9 H 5.057327 4.335381 2.473868 0.000000 10 H 4.501178 5.057327 4.290534 2.462160 0.000000 11 H 2.664665 4.450928 5.079516 4.450928 2.664665 12 B 2.266339 3.483973 3.919603 3.483973 2.266339 11 12 11 H 0.000000 12 B 1.159913 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.276914 -0.715257 2 6 0 0.000000 1.241461 0.668519 3 6 0 0.000000 0.000000 1.348295 4 6 0 0.000000 -1.241461 0.668519 5 6 0 0.000000 -1.276914 -0.715257 6 1 0 0.000000 2.250589 -1.213006 7 1 0 0.000000 2.167691 1.247758 8 1 0 0.000000 0.000000 2.439874 9 1 0 0.000000 -2.167691 1.247758 10 1 0 0.000000 -2.250589 -1.213006 11 1 0 0.000000 0.000000 -2.639642 12 5 0 0.000000 0.000000 -1.479729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7412061 5.2752160 2.7491777 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 189.5854999364 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.14D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7748 S= 0.5123 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -218.950583076 A.U. after 16 cycles NFock= 16 Conv=0.43D-09 -V/T= 2.0089 = 0.0000 = 0.0000 = 0.5000 = 0.7755 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7755, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.031301625 0.022973374 2 6 0.000000000 -0.008855864 -0.008892956 3 6 0.000000000 0.000000000 0.007889306 4 6 0.000000000 0.008855864 -0.008892956 5 6 0.000000000 0.031301625 0.022973374 6 1 0.000000000 0.001254825 0.003789362 7 1 0.000000000 0.003819467 0.000932586 8 1 0.000000000 0.000000000 -0.002449714 9 1 0.000000000 -0.003819467 0.000932586 10 1 0.000000000 -0.001254825 0.003789362 11 1 0.000000000 0.000000000 -0.019592102 12 5 0.000000000 0.000000000 -0.023452222 ------------------------------------------------------------------- Cartesian Forces: Max 0.031301625 RMS 0.011049184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036545915 RMS 0.008053770 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= -3.58D-02 DEPred=-3.78D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.46D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02261 Eigenvalues --- 0.02409 0.02459 0.02577 0.02695 0.15931 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21936 0.22000 0.22105 0.33656 0.33718 Eigenvalues --- 0.33720 0.33721 0.33725 0.33989 0.41514 Eigenvalues --- 0.42411 0.46371 0.46378 0.46567 0.48692 RFO step: Lambda=-9.24823328D-04 EMin= 2.14699861D-02 Quartic linear search produced a step of 0.62639. Iteration 1 RMS(Cart)= 0.04371241 RMS(Int)= 0.00070717 Iteration 2 RMS(Cart)= 0.00091769 RMS(Int)= 0.00013532 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013532 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61582 -0.00523 -0.01294 -0.00283 -0.01578 2.60004 R2 2.06646 -0.00284 -0.00720 -0.00525 -0.01246 2.05401 R3 2.81241 0.03655 0.11135 -0.00007 0.11148 2.92389 R4 2.67470 0.00602 0.02343 -0.01268 0.01054 2.68523 R5 2.06441 -0.00274 -0.00854 -0.00322 -0.01176 2.05265 R6 2.67470 0.00602 0.02343 -0.01268 0.01054 2.68523 R7 2.06278 -0.00245 -0.00959 -0.00058 -0.01017 2.05261 R8 2.61582 -0.00523 -0.01294 -0.00283 -0.01578 2.60004 R9 2.06441 -0.00274 -0.00854 -0.00322 -0.01176 2.05265 R10 2.06646 -0.00284 -0.00720 -0.00525 -0.01246 2.05401 R11 2.81241 0.03655 0.11135 -0.00007 0.11148 2.92389 R12 2.19192 0.01959 0.07139 0.01082 0.08221 2.27413 A1 2.06898 -0.00219 -0.01589 -0.01353 -0.02951 2.03947 A2 2.08464 -0.00140 -0.00626 0.00883 0.00277 2.08740 A3 2.12957 0.00360 0.02215 0.00470 0.02675 2.15631 A4 2.09738 0.00329 0.00200 0.00977 0.01156 2.10894 A5 2.10405 0.00126 0.00626 0.01680 0.02316 2.12721 A6 2.08176 -0.00455 -0.00826 -0.02656 -0.03472 2.04704 A7 2.13965 0.00557 0.02877 -0.01545 0.01290 2.15256 A8 2.07177 -0.00279 -0.01438 0.00772 -0.00645 2.06531 A9 2.07177 -0.00279 -0.01438 0.00772 -0.00645 2.06531 A10 2.09738 0.00329 0.00200 0.00977 0.01156 2.10894 A11 2.08176 -0.00455 -0.00826 -0.02656 -0.03472 2.04704 A12 2.10405 0.00126 0.00626 0.01680 0.02316 2.12721 A13 2.06898 -0.00219 -0.01589 -0.01353 -0.02951 2.03947 A14 2.08464 -0.00140 -0.00626 0.00883 0.00277 2.08740 A15 2.12957 0.00360 0.02215 0.00470 0.02675 2.15631 A16 2.06269 -0.00934 -0.02025 -0.02175 -0.04155 2.02113 A17 2.11025 0.00467 0.01013 0.01087 0.02078 2.13103 A18 2.11025 0.00467 0.01013 0.01087 0.02078 2.13103 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.036546 0.000015 NO RMS Force 0.008054 0.000010 NO Maximum Displacement 0.181350 0.000060 NO RMS Displacement 0.043447 0.000040 NO Predicted change in Energy=-3.523036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.310731 -0.714572 2 6 0 0.000000 -1.250729 0.659999 3 6 0 0.000000 0.000000 1.334399 4 6 0 0.000000 1.250729 0.659999 5 6 0 0.000000 1.310731 -0.714572 6 1 0 0.000000 -2.300947 -1.162786 7 1 0 0.000000 -2.147196 1.273355 8 1 0 0.000000 0.000000 2.420595 9 1 0 0.000000 2.147196 1.273355 10 1 0 0.000000 2.300947 -1.162786 11 1 0 0.000000 0.000000 -2.740172 12 5 0 0.000000 0.000000 -1.536755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375880 0.000000 3 C 2.432344 1.420964 0.000000 4 C 2.906978 2.501458 1.420964 0.000000 5 C 2.621462 2.906978 2.432344 1.375880 0.000000 6 H 1.086933 2.103688 3.395629 3.992111 3.639384 7 H 2.156740 1.086214 2.148064 3.452840 3.988623 8 H 3.398130 2.159635 1.086196 2.159635 3.398130 9 H 3.988623 3.452840 2.148064 1.086214 2.156740 10 H 3.639384 3.992111 3.395629 2.103688 1.086933 11 H 2.412690 3.622911 4.074571 3.622911 2.412690 12 B 1.547256 2.527855 2.871154 2.527855 1.547256 6 7 8 9 10 6 H 0.000000 7 H 2.440988 0.000000 8 H 4.258519 2.434463 0.000000 9 H 5.071564 4.294393 2.434463 0.000000 10 H 4.601894 5.071564 4.258519 2.440988 0.000000 11 H 2.789714 4.551797 5.160767 4.551797 2.789714 12 B 2.331139 3.536548 3.957350 3.536548 2.331139 11 12 11 H 0.000000 12 B 1.203417 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.310731 -0.704067 2 6 0 0.000000 1.250729 0.670504 3 6 0 0.000000 0.000000 1.344904 4 6 0 0.000000 -1.250729 0.670504 5 6 0 0.000000 -1.310731 -0.704067 6 1 0 0.000000 2.300947 -1.152282 7 1 0 0.000000 2.147196 1.283860 8 1 0 0.000000 0.000000 2.431100 9 1 0 0.000000 -2.147196 1.283860 10 1 0 0.000000 -2.300947 -1.152282 11 1 0 0.000000 0.000000 -2.729667 12 5 0 0.000000 0.000000 -1.526250 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6484145 5.1182415 2.6851373 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.8211965977 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.19D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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(UB3LYP) = -218.955973649 A.U. after 16 cycles NFock= 16 Conv=0.25D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7754, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001787356 0.001878698 2 6 0.000000000 0.004077239 0.000294066 3 6 0.000000000 0.000000000 -0.000051417 4 6 0.000000000 -0.004077239 0.000294066 5 6 0.000000000 0.001787356 0.001878698 6 1 0.000000000 -0.000753628 -0.002041733 7 1 0.000000000 -0.001768130 0.000232141 8 1 0.000000000 0.000000000 0.001162973 9 1 0.000000000 0.001768130 0.000232141 10 1 0.000000000 0.000753628 -0.002041733 11 1 0.000000000 0.000000000 0.003650234 12 5 0.000000000 0.000000000 -0.005488134 ------------------------------------------------------------------- Cartesian Forces: Max 0.005488134 RMS 0.001728049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003650234 RMS 0.000934677 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.39D-03 DEPred=-3.52D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 8.4853D-01 6.2067D-01 Trust test= 1.53D+00 RLast= 2.07D-01 DXMaxT set to 6.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02148 0.02150 0.02151 0.02259 Eigenvalues --- 0.02420 0.02468 0.02570 0.02695 0.15974 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16104 Eigenvalues --- 0.21820 0.22000 0.22072 0.31244 0.33719 Eigenvalues --- 0.33720 0.33725 0.33730 0.33977 0.35950 Eigenvalues --- 0.42500 0.44932 0.46371 0.46519 0.46565 RFO step: Lambda=-1.65897843D-04 EMin= 2.14699861D-02 Quartic linear search produced a step of -0.03997. Iteration 1 RMS(Cart)= 0.00452119 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 ClnCor: largest displacement from symmetrization is 6.36D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60004 0.00116 0.00063 0.00180 0.00243 2.60247 R2 2.05401 0.00153 0.00050 0.00393 0.00442 2.05843 R3 2.92389 0.00110 -0.00446 0.00669 0.00223 2.92612 R4 2.68523 -0.00017 -0.00042 0.00003 -0.00038 2.68485 R5 2.05265 0.00159 0.00047 0.00412 0.00459 2.05724 R6 2.68523 -0.00017 -0.00042 0.00003 -0.00038 2.68485 R7 2.05261 0.00116 0.00041 0.00295 0.00335 2.05597 R8 2.60004 0.00116 0.00063 0.00180 0.00243 2.60247 R9 2.05265 0.00159 0.00047 0.00412 0.00459 2.05724 R10 2.05401 0.00153 0.00050 0.00393 0.00442 2.05843 R11 2.92389 0.00110 -0.00446 0.00669 0.00223 2.92612 R12 2.27413 -0.00365 -0.00329 -0.00745 -0.01073 2.26340 A1 2.03947 0.00182 0.00118 0.00966 0.01085 2.05032 A2 2.08740 -0.00047 -0.00011 -0.00179 -0.00190 2.08550 A3 2.15631 -0.00136 -0.00107 -0.00788 -0.00895 2.14737 A4 2.10894 0.00099 -0.00046 0.00444 0.00398 2.11292 A5 2.12721 -0.00132 -0.00093 -0.00638 -0.00731 2.11990 A6 2.04704 0.00034 0.00139 0.00194 0.00333 2.05036 A7 2.15256 -0.00086 -0.00052 -0.00372 -0.00423 2.14833 A8 2.06531 0.00043 0.00026 0.00186 0.00211 2.06743 A9 2.06531 0.00043 0.00026 0.00186 0.00211 2.06743 A10 2.10894 0.00099 -0.00046 0.00444 0.00398 2.11292 A11 2.04704 0.00034 0.00139 0.00194 0.00333 2.05036 A12 2.12721 -0.00132 -0.00093 -0.00638 -0.00731 2.11990 A13 2.03947 0.00182 0.00118 0.00966 0.01085 2.05032 A14 2.08740 -0.00047 -0.00011 -0.00179 -0.00190 2.08550 A15 2.15631 -0.00136 -0.00107 -0.00788 -0.00895 2.14737 A16 2.02113 -0.00018 0.00166 -0.00159 0.00006 2.02120 A17 2.13103 0.00009 -0.00083 0.00079 -0.00003 2.13100 A18 2.13103 0.00009 -0.00083 0.00079 -0.00003 2.13100 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.003650 0.000015 NO RMS Force 0.000935 0.000010 NO Maximum Displacement 0.017306 0.000060 NO RMS Displacement 0.004522 0.000040 NO Predicted change in Energy=-8.979649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.311755 -0.713874 2 6 0 0.000000 -1.249124 0.661866 3 6 0 0.000000 0.000000 1.338811 4 6 0 0.000000 1.249124 0.661866 5 6 0 0.000000 1.311755 -0.713874 6 1 0 0.000000 -2.300032 -1.171944 7 1 0 0.000000 -2.150927 1.271697 8 1 0 0.000000 0.000000 2.426782 9 1 0 0.000000 2.150927 1.271697 10 1 0 0.000000 2.300032 -1.171944 11 1 0 0.000000 0.000000 -2.734379 12 5 0 0.000000 0.000000 -1.536642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377165 0.000000 3 C 2.436025 1.420763 0.000000 4 C 2.907020 2.498248 1.420763 0.000000 5 C 2.623511 2.907020 2.436025 1.377165 0.000000 6 H 1.089275 2.113591 3.405002 3.994918 3.640719 7 H 2.155621 1.088642 2.151974 3.454308 3.991574 8 H 3.403590 2.162230 1.087971 2.162230 3.403590 9 H 3.991574 3.454308 2.151974 1.088642 2.155621 10 H 3.640719 3.994918 3.405002 2.113591 1.089275 11 H 2.408971 3.618673 4.073190 3.618673 2.408971 12 B 1.548434 2.528586 2.875453 2.528586 1.548434 6 7 8 9 10 6 H 0.000000 7 H 2.448186 0.000000 8 H 4.270946 2.441456 0.000000 9 H 5.077639 4.301854 2.441456 0.000000 10 H 4.600065 5.077639 4.270946 2.448186 0.000000 11 H 2.780531 4.546992 5.161161 4.546992 2.780531 12 B 2.328766 3.537408 3.963424 3.537408 2.328766 11 12 11 H 0.000000 12 B 1.197737 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.311755 -0.704544 2 6 0 0.000000 1.249124 0.671196 3 6 0 0.000000 0.000000 1.348141 4 6 0 0.000000 -1.249124 0.671196 5 6 0 0.000000 -1.311755 -0.704544 6 1 0 0.000000 2.300032 -1.162614 7 1 0 0.000000 2.150927 1.281027 8 1 0 0.000000 0.000000 2.436112 9 1 0 0.000000 -2.150927 1.281027 10 1 0 0.000000 -2.300032 -1.162614 11 1 0 0.000000 0.000000 -2.725049 12 5 0 0.000000 0.000000 -1.527312 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6350565 5.1186544 2.6822282 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7036994133 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.18D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7754 S= 0.5126 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956079781 A.U. after 13 cycles NFock= 13 Conv=0.24D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001048826 0.001272749 2 6 0.000000000 0.000672030 -0.000132863 3 6 0.000000000 0.000000000 -0.000195827 4 6 0.000000000 -0.000672030 -0.000132863 5 6 0.000000000 0.001048826 0.001272749 6 1 0.000000000 0.000280554 -0.000233646 7 1 0.000000000 -0.000139105 -0.000112185 8 1 0.000000000 0.000000000 -0.000185840 9 1 0.000000000 0.000139105 -0.000112185 10 1 0.000000000 -0.000280554 -0.000233646 11 1 0.000000000 0.000000000 0.001088900 12 5 0.000000000 0.000000000 -0.002295343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295343 RMS 0.000606357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001088900 RMS 0.000261873 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.06D-04 DEPred=-8.98D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 1.0438D+00 8.5898D-02 Trust test= 1.18D+00 RLast= 2.86D-02 DXMaxT set to 6.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02259 Eigenvalues --- 0.02417 0.02465 0.02570 0.02695 0.13388 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16047 Eigenvalues --- 0.21652 0.22000 0.22272 0.30496 0.31949 Eigenvalues --- 0.33720 0.33725 0.33729 0.33821 0.36196 Eigenvalues --- 0.42495 0.45004 0.46371 0.46565 0.48848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.55889466D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19667 -0.19667 Iteration 1 RMS(Cart)= 0.00086502 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.55D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60247 -0.00042 0.00048 -0.00151 -0.00103 2.60144 R2 2.05843 -0.00016 0.00087 -0.00122 -0.00035 2.05808 R3 2.92612 0.00072 0.00044 0.00216 0.00259 2.92871 R4 2.68485 -0.00030 -0.00007 -0.00082 -0.00089 2.68396 R5 2.05724 0.00005 0.00090 -0.00049 0.00041 2.05765 R6 2.68485 -0.00030 -0.00007 -0.00082 -0.00089 2.68396 R7 2.05597 -0.00019 0.00066 -0.00117 -0.00051 2.05546 R8 2.60247 -0.00042 0.00048 -0.00151 -0.00103 2.60144 R9 2.05724 0.00005 0.00090 -0.00049 0.00041 2.05765 R10 2.05843 -0.00016 0.00087 -0.00122 -0.00035 2.05808 R11 2.92612 0.00072 0.00044 0.00216 0.00259 2.92871 R12 2.26340 -0.00109 -0.00211 -0.00210 -0.00421 2.25918 A1 2.05032 0.00036 0.00213 0.00098 0.00311 2.05343 A2 2.08550 -0.00005 -0.00037 0.00027 -0.00011 2.08539 A3 2.14737 -0.00031 -0.00176 -0.00125 -0.00301 2.14436 A4 2.11292 0.00015 0.00078 0.00002 0.00080 2.11373 A5 2.11990 -0.00025 -0.00144 -0.00052 -0.00196 2.11794 A6 2.05036 0.00010 0.00065 0.00050 0.00115 2.05152 A7 2.14833 0.00013 -0.00083 0.00078 -0.00005 2.14828 A8 2.06743 -0.00006 0.00042 -0.00039 0.00003 2.06745 A9 2.06743 -0.00006 0.00042 -0.00039 0.00003 2.06745 A10 2.11292 0.00015 0.00078 0.00002 0.00080 2.11373 A11 2.05036 0.00010 0.00065 0.00050 0.00115 2.05152 A12 2.11990 -0.00025 -0.00144 -0.00052 -0.00196 2.11794 A13 2.05032 0.00036 0.00213 0.00098 0.00311 2.05343 A14 2.08550 -0.00005 -0.00037 0.00027 -0.00011 2.08539 A15 2.14737 -0.00031 -0.00176 -0.00125 -0.00301 2.14436 A16 2.02120 -0.00033 0.00001 -0.00135 -0.00134 2.01985 A17 2.13100 0.00016 -0.00001 0.00068 0.00067 2.13167 A18 2.13100 0.00016 -0.00001 0.00068 0.00067 2.13167 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.001089 0.000015 NO RMS Force 0.000262 0.000010 NO Maximum Displacement 0.002991 0.000060 NO RMS Displacement 0.000865 0.000040 NO Predicted change in Energy=-8.135782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312365 -0.712912 2 6 0 0.000000 -1.248690 0.662236 3 6 0 0.000000 0.000000 1.338988 4 6 0 0.000000 1.248690 0.662236 5 6 0 0.000000 1.312365 -0.712912 6 1 0 0.000000 -2.299401 -1.173212 7 1 0 0.000000 -2.151392 1.271123 8 1 0 0.000000 0.000000 2.426689 9 1 0 0.000000 2.151392 1.271123 10 1 0 0.000000 2.299401 -1.173212 11 1 0 0.000000 0.000000 -2.732797 12 5 0 0.000000 0.000000 -1.537290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376621 0.000000 3 C 2.435693 1.420289 0.000000 4 C 2.906894 2.497380 1.420289 0.000000 5 C 2.624730 2.906894 2.435693 1.376621 0.000000 6 H 1.089090 2.114914 3.405642 3.994724 3.640980 7 H 2.154150 1.088860 2.152463 3.454172 3.991743 8 H 3.402851 2.161602 1.087701 2.161602 3.402851 9 H 3.991743 3.454172 2.152463 1.088860 2.154150 10 H 3.640980 3.994724 3.405642 2.114914 1.089090 11 H 2.408783 3.617385 4.071785 3.617385 2.408783 12 B 1.549807 2.529256 2.876278 2.529256 1.549807 6 7 8 9 10 6 H 0.000000 7 H 2.448812 0.000000 8 H 4.271596 2.442094 0.000000 9 H 5.077828 4.302785 2.442094 0.000000 10 H 4.598803 5.077828 4.271596 2.448812 0.000000 11 H 2.778408 4.545312 5.159486 4.545312 2.778408 12 B 2.328046 3.537749 3.963979 3.537749 2.328046 11 12 11 H 0.000000 12 B 1.195507 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.312365 -0.703865 2 6 0 0.000000 1.248690 0.671283 3 6 0 0.000000 0.000000 1.348035 4 6 0 0.000000 -1.248690 0.671283 5 6 0 0.000000 -1.312365 -0.703865 6 1 0 0.000000 2.299401 -1.164165 7 1 0 0.000000 2.151392 1.280170 8 1 0 0.000000 0.000000 2.435736 9 1 0 0.000000 -2.151392 1.280170 10 1 0 0.000000 -2.299401 -1.164165 11 1 0 0.000000 0.000000 -2.723750 12 5 0 0.000000 0.000000 -1.528243 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349491 5.1181071 2.6820536 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7091936533 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.18D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088569 A.U. after 12 cycles NFock= 12 Conv=0.48D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000092261 0.000110955 2 6 0.000000000 -0.000101463 0.000081277 3 6 0.000000000 0.000000000 -0.000074894 4 6 0.000000000 0.000101463 0.000081277 5 6 0.000000000 0.000092261 0.000110955 6 1 0.000000000 0.000043640 0.000009231 7 1 0.000000000 0.000067346 -0.000010881 8 1 0.000000000 0.000000000 -0.000012123 9 1 0.000000000 -0.000067346 -0.000010881 10 1 0.000000000 -0.000043640 0.000009231 11 1 0.000000000 0.000000000 0.000102793 12 5 0.000000000 0.000000000 -0.000396939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396939 RMS 0.000085410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153682 RMS 0.000043882 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= -8.79D-06 DEPred=-8.14D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-03 DXNew= 1.0438D+00 2.8081D-02 Trust test= 1.08D+00 RLast= 9.36D-03 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02259 Eigenvalues --- 0.02416 0.02464 0.02570 0.02695 0.13353 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16122 Eigenvalues --- 0.21294 0.22000 0.22730 0.29175 0.31418 Eigenvalues --- 0.33720 0.33725 0.33736 0.33841 0.35838 Eigenvalues --- 0.42495 0.45101 0.46371 0.46565 0.49221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.04381004D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13640 -0.16120 0.02480 Iteration 1 RMS(Cart)= 0.00017703 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.51D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60144 0.00002 -0.00020 0.00025 0.00005 2.60149 R2 2.05808 -0.00004 -0.00016 0.00004 -0.00012 2.05796 R3 2.92871 0.00015 0.00030 0.00029 0.00059 2.92930 R4 2.68396 -0.00003 -0.00011 0.00001 -0.00010 2.68386 R5 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R6 2.68396 -0.00003 -0.00011 0.00001 -0.00010 2.68386 R7 2.05546 -0.00001 -0.00015 0.00013 -0.00003 2.05543 R8 2.60144 0.00002 -0.00020 0.00025 0.00005 2.60149 R9 2.05765 -0.00006 -0.00006 -0.00011 -0.00017 2.05748 R10 2.05808 -0.00004 -0.00016 0.00004 -0.00012 2.05796 R11 2.92871 0.00015 0.00030 0.00029 0.00059 2.92930 R12 2.25918 -0.00010 -0.00031 -0.00012 -0.00043 2.25875 A1 2.05343 -0.00001 0.00016 -0.00009 0.00007 2.05350 A2 2.08539 0.00004 0.00003 0.00020 0.00024 2.08563 A3 2.14436 -0.00003 -0.00019 -0.00012 -0.00031 2.14405 A4 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11365 A5 2.11794 0.00004 -0.00009 0.00029 0.00021 2.11815 A6 2.05152 -0.00002 0.00007 -0.00020 -0.00013 2.05139 A7 2.14828 0.00006 0.00010 0.00010 0.00020 2.14848 A8 2.06745 -0.00003 -0.00005 -0.00005 -0.00010 2.06735 A9 2.06745 -0.00003 -0.00005 -0.00005 -0.00010 2.06735 A10 2.11373 -0.00002 0.00001 -0.00009 -0.00008 2.11365 A11 2.05152 -0.00002 0.00007 -0.00020 -0.00013 2.05139 A12 2.11794 0.00004 -0.00009 0.00029 0.00021 2.11815 A13 2.05343 -0.00001 0.00016 -0.00009 0.00007 2.05350 A14 2.08539 0.00004 0.00003 0.00020 0.00024 2.08563 A15 2.14436 -0.00003 -0.00019 -0.00012 -0.00031 2.14405 A16 2.01985 -0.00010 -0.00018 -0.00033 -0.00051 2.01934 A17 2.13167 0.00005 0.00009 0.00016 0.00026 2.13192 A18 2.13167 0.00005 0.00009 0.00016 0.00026 2.13192 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000154 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.000844 0.000060 NO RMS Displacement 0.000177 0.000040 NO Predicted change in Energy=-2.046643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312418 -0.712856 2 6 0 0.000000 -1.248712 0.662317 3 6 0 0.000000 0.000000 1.338919 4 6 0 0.000000 1.248712 0.662317 5 6 0 0.000000 1.312418 -0.712856 6 1 0 0.000000 -2.299373 -1.173177 7 1 0 0.000000 -2.151203 1.271360 8 1 0 0.000000 0.000000 2.426606 9 1 0 0.000000 2.151203 1.271360 10 1 0 0.000000 2.299373 -1.173177 11 1 0 0.000000 0.000000 -2.733016 12 5 0 0.000000 0.000000 -1.537736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376648 0.000000 3 C 2.435616 1.420237 0.000000 4 C 2.906973 2.497425 1.420237 0.000000 5 C 2.624836 2.906973 2.435616 1.376648 0.000000 6 H 1.089025 2.114929 3.405546 3.994740 3.641007 7 H 2.154222 1.088771 2.152263 3.454035 3.991714 8 H 3.402743 2.161480 1.087686 2.161480 3.402743 9 H 3.991714 3.454035 2.152263 1.088771 2.154222 10 H 3.641007 3.994740 3.405546 2.114929 1.089025 11 H 2.409042 3.617674 4.071935 3.617674 2.409042 12 B 1.550119 2.529727 2.876656 2.529727 1.550119 6 7 8 9 10 6 H 0.000000 7 H 2.449023 0.000000 8 H 4.271481 2.441775 0.000000 9 H 5.077734 4.302405 2.441775 0.000000 10 H 4.598747 5.077734 4.271481 2.449023 0.000000 11 H 2.778528 4.545624 5.159622 4.545624 2.778528 12 B 2.328094 3.538177 3.964342 3.538177 2.328094 11 12 11 H 0.000000 12 B 1.195280 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.312418 -0.703791 2 6 0 0.000000 1.248712 0.671382 3 6 0 0.000000 0.000000 1.347985 4 6 0 0.000000 -1.248712 0.671382 5 6 0 0.000000 -1.312418 -0.703791 6 1 0 0.000000 2.299373 -1.164111 7 1 0 0.000000 2.151203 1.280425 8 1 0 0.000000 0.000000 2.435671 9 1 0 0.000000 -2.151203 1.280425 10 1 0 0.000000 -2.299373 -1.164111 11 1 0 0.000000 0.000000 -2.723951 12 5 0 0.000000 0.000000 -1.528671 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6339885 5.1179639 2.6817966 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7032071390 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.18D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088797 A.U. after 11 cycles NFock= 11 Conv=0.58D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000019815 0.000019669 2 6 0.000000000 -0.000030508 0.000000458 3 6 0.000000000 0.000000000 -0.000027517 4 6 0.000000000 0.000030508 0.000000458 5 6 0.000000000 -0.000019815 0.000019669 6 1 0.000000000 -0.000007896 0.000003356 7 1 0.000000000 0.000006402 -0.000001137 8 1 0.000000000 0.000000000 0.000002804 9 1 0.000000000 -0.000006402 -0.000001137 10 1 0.000000000 0.000007896 0.000003356 11 1 0.000000000 0.000000000 0.000013311 12 5 0.000000000 0.000000000 -0.000033290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033290 RMS 0.000012586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016213 RMS 0.000006380 Search for a local minimum. Step number 6 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 6 DE= -2.28D-07 DEPred=-2.05D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.37D-03 DXMaxT set to 6.21D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02259 Eigenvalues --- 0.02416 0.02464 0.02570 0.02695 0.13813 Eigenvalues --- 0.15961 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19582 0.22000 0.22187 0.28274 0.31482 Eigenvalues --- 0.33570 0.33720 0.33725 0.33759 0.35902 Eigenvalues --- 0.42495 0.45080 0.46371 0.46565 0.50010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07565 -0.07303 -0.00643 0.00381 Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.54D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60149 -0.00001 -0.00001 -0.00002 -0.00003 2.60146 R2 2.05796 0.00001 -0.00003 0.00005 0.00002 2.05798 R3 2.92930 0.00001 0.00004 0.00000 0.00004 2.92934 R4 2.68386 0.00000 -0.00001 0.00001 0.00000 2.68386 R5 2.05748 -0.00001 -0.00003 0.00001 -0.00002 2.05746 R6 2.68386 0.00000 -0.00001 0.00001 0.00000 2.68386 R7 2.05543 0.00000 -0.00002 0.00003 0.00001 2.05544 R8 2.60149 -0.00001 -0.00001 -0.00002 -0.00003 2.60146 R9 2.05748 -0.00001 -0.00003 0.00001 -0.00002 2.05746 R10 2.05796 0.00001 -0.00003 0.00005 0.00002 2.05798 R11 2.92930 0.00001 0.00004 0.00000 0.00004 2.92934 R12 2.25875 -0.00001 0.00000 -0.00005 -0.00005 2.25870 A1 2.05350 -0.00001 -0.00003 -0.00003 -0.00006 2.05344 A2 2.08563 0.00001 0.00002 0.00002 0.00005 2.08568 A3 2.14405 0.00000 0.00000 0.00001 0.00001 2.14407 A4 2.11365 -0.00001 -0.00002 -0.00004 -0.00006 2.11359 A5 2.11815 0.00001 0.00004 0.00001 0.00005 2.11820 A6 2.05139 0.00000 -0.00002 0.00003 0.00001 2.05140 A7 2.14848 0.00002 0.00003 0.00004 0.00008 2.14855 A8 2.06735 -0.00001 -0.00002 -0.00002 -0.00004 2.06732 A9 2.06735 -0.00001 -0.00002 -0.00002 -0.00004 2.06732 A10 2.11365 -0.00001 -0.00002 -0.00004 -0.00006 2.11359 A11 2.05139 0.00000 -0.00002 0.00003 0.00001 2.05140 A12 2.11815 0.00001 0.00004 0.00001 0.00005 2.11820 A13 2.05350 -0.00001 -0.00003 -0.00003 -0.00006 2.05344 A14 2.08563 0.00001 0.00002 0.00002 0.00005 2.08568 A15 2.14405 0.00000 0.00000 0.00001 0.00001 2.14407 A16 2.01934 -0.00001 -0.00004 -0.00001 -0.00005 2.01929 A17 2.13192 0.00000 0.00002 0.00000 0.00003 2.13195 A18 2.13192 0.00000 0.00002 0.00000 0.00003 2.13195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000016 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-4.754616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312414 -0.712847 2 6 0 0.000000 -1.248738 0.662313 3 6 0 0.000000 0.000000 1.338869 4 6 0 0.000000 1.248738 0.662313 5 6 0 0.000000 1.312414 -0.712847 6 1 0 0.000000 -2.299397 -1.173133 7 1 0 0.000000 -2.151201 1.271378 8 1 0 0.000000 0.000000 2.426562 9 1 0 0.000000 2.151201 1.271378 10 1 0 0.000000 2.299397 -1.173133 11 1 0 0.000000 0.000000 -2.733024 12 5 0 0.000000 0.000000 -1.537771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376633 0.000000 3 C 2.435563 1.420237 0.000000 4 C 2.906985 2.497476 1.420237 0.000000 5 C 2.624828 2.906985 2.435563 1.376633 0.000000 6 H 1.089036 2.114887 3.405492 3.994762 3.641022 7 H 2.154231 1.088760 2.152260 3.454062 3.991713 8 H 3.402692 2.161462 1.087693 2.161462 3.402692 9 H 3.991713 3.454062 2.152260 1.088760 2.154231 10 H 3.641022 3.994762 3.405492 2.114887 1.089036 11 H 2.409055 3.617687 4.071893 3.617687 2.409055 12 B 1.550139 2.529766 2.876640 2.529766 1.550139 6 7 8 9 10 6 H 0.000000 7 H 2.448999 0.000000 8 H 4.271420 2.441744 0.000000 9 H 5.077741 4.302402 2.441744 0.000000 10 H 4.598794 5.077741 4.271420 2.448999 0.000000 11 H 2.778576 4.545646 5.159585 4.545646 2.778576 12 B 2.328130 3.538218 3.964333 3.538218 2.328130 11 12 11 H 0.000000 12 B 1.195253 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.312414 -0.703773 2 6 0 0.000000 1.248738 0.671387 3 6 0 0.000000 0.000000 1.347942 4 6 0 0.000000 -1.248738 0.671387 5 6 0 0.000000 -1.312414 -0.703773 6 1 0 0.000000 2.299397 -1.164059 7 1 0 0.000000 2.151201 1.280452 8 1 0 0.000000 0.000000 2.435635 9 1 0 0.000000 -2.151201 1.280452 10 1 0 0.000000 -2.299397 -1.164059 11 1 0 0.000000 0.000000 -2.723950 12 5 0 0.000000 0.000000 -1.528697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340656 5.1178861 2.6817927 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 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 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 18 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7032884573 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 1.18D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\Phyllis work\3rdyearlab\WLL_boratabenzene_opt2.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: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088802 A.U. after 8 cycles NFock= 8 Conv=0.89D-09 -V/T= 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000004733 -0.000002677 2 6 0.000000000 -0.000003465 0.000001537 3 6 0.000000000 0.000000000 0.000000242 4 6 0.000000000 0.000003465 0.000001537 5 6 0.000000000 -0.000004733 -0.000002677 6 1 0.000000000 -0.000000912 0.000000258 7 1 0.000000000 0.000000844 -0.000000009 8 1 0.000000000 0.000000000 0.000000815 9 1 0.000000000 -0.000000844 -0.000000009 10 1 0.000000000 0.000000912 0.000000258 11 1 0.000000000 0.000000000 0.000002564 12 5 0.000000000 0.000000000 -0.000001840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004733 RMS 0.000001682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002564 RMS 0.000000857 Search for a local minimum. Step number 7 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 6 7 DE= -4.99D-09 DEPred=-4.75D-09 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.13D-04 DXMaxT set to 6.21D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.02147 0.02148 0.02150 0.02150 0.02259 Eigenvalues --- 0.02416 0.02464 0.02570 0.02695 0.13410 Eigenvalues --- 0.15909 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18370 0.21831 0.22000 0.28533 0.31089 Eigenvalues --- 0.33402 0.33720 0.33725 0.33780 0.36420 Eigenvalues --- 0.42495 0.45003 0.46371 0.46565 0.51813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07049 -0.06530 -0.00843 0.00393 -0.00069 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.57D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R2 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R3 2.92934 0.00000 0.00000 -0.00001 -0.00001 2.92933 R4 2.68386 0.00000 0.00000 0.00000 0.00000 2.68386 R5 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R6 2.68386 0.00000 0.00000 0.00000 0.00000 2.68386 R7 2.05544 0.00000 0.00000 0.00000 0.00000 2.05544 R8 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R9 2.05746 0.00000 0.00000 0.00000 0.00000 2.05746 R10 2.05798 0.00000 0.00000 0.00000 0.00000 2.05798 R11 2.92934 0.00000 0.00000 -0.00001 -0.00001 2.92933 R12 2.25870 0.00000 0.00000 -0.00001 -0.00001 2.25869 A1 2.05344 0.00000 -0.00001 0.00000 -0.00001 2.05343 A2 2.08568 0.00000 0.00000 0.00000 0.00001 2.08568 A3 2.14407 0.00000 0.00000 0.00000 0.00000 2.14407 A4 2.11359 0.00000 0.00000 0.00000 -0.00001 2.11358 A5 2.11820 0.00000 0.00001 0.00000 0.00001 2.11821 A6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A7 2.14855 0.00000 0.00000 0.00000 0.00000 2.14855 A8 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 A9 2.06732 0.00000 0.00000 0.00000 0.00000 2.06732 A10 2.11359 0.00000 0.00000 0.00000 -0.00001 2.11358 A11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A12 2.11820 0.00000 0.00001 0.00000 0.00001 2.11821 A13 2.05344 0.00000 -0.00001 0.00000 -0.00001 2.05343 A14 2.08568 0.00000 0.00000 0.00000 0.00001 2.08568 A15 2.14407 0.00000 0.00000 0.00000 0.00000 2.14407 A16 2.01929 0.00000 0.00000 0.00000 0.00000 2.01929 A17 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 A18 2.13195 0.00000 0.00000 0.00000 0.00000 2.13195 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-7.476062D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 -DE/DX = 0.0 ! ! R2 R(1,6) 1.089 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5501 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4202 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4202 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3766 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,10) 1.089 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5501 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1953 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6535 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.5005 -DE/DX = 0.0 ! ! A3 A(6,1,12) 122.8461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0996 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.3639 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5365 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1031 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.4485 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.4485 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0996 -DE/DX = 0.0 ! ! A11 A(3,4,9) 117.5365 -DE/DX = 0.0 ! ! A12 A(5,4,9) 121.3639 -DE/DX = 0.0 ! ! A13 A(4,5,10) 117.6535 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.5005 -DE/DX = 0.0 ! ! A15 A(10,5,12) 122.8461 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.6968 -DE/DX = 0.0 ! ! A17 A(1,12,11) 122.1516 -DE/DX = 0.0 ! ! A18 A(5,12,11) 122.1516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,11) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,11) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,12,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312414 -0.712847 2 6 0 0.000000 -1.248738 0.662313 3 6 0 0.000000 0.000000 1.338869 4 6 0 0.000000 1.248738 0.662313 5 6 0 0.000000 1.312414 -0.712847 6 1 0 0.000000 -2.299397 -1.173133 7 1 0 0.000000 -2.151201 1.271378 8 1 0 0.000000 0.000000 2.426562 9 1 0 0.000000 2.151201 1.271378 10 1 0 0.000000 2.299397 -1.173133 11 1 0 0.000000 0.000000 -2.733024 12 5 0 0.000000 0.000000 -1.537771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376633 0.000000 3 C 2.435563 1.420237 0.000000 4 C 2.906985 2.497476 1.420237 0.000000 5 C 2.624828 2.906985 2.435563 1.376633 0.000000 6 H 1.089036 2.114887 3.405492 3.994762 3.641022 7 H 2.154231 1.088760 2.152260 3.454062 3.991713 8 H 3.402692 2.161462 1.087693 2.161462 3.402692 9 H 3.991713 3.454062 2.152260 1.088760 2.154231 10 H 3.641022 3.994762 3.405492 2.114887 1.089036 11 H 2.409055 3.617687 4.071893 3.617687 2.409055 12 B 1.550139 2.529766 2.876640 2.529766 1.550139 6 7 8 9 10 6 H 0.000000 7 H 2.448999 0.000000 8 H 4.271420 2.441744 0.000000 9 H 5.077741 4.302402 2.441744 0.000000 10 H 4.598794 5.077741 4.271420 2.448999 0.000000 11 H 2.778576 4.545646 5.159585 4.545646 2.778576 12 B 2.328130 3.538218 3.964333 3.538218 2.328130 11 12 11 H 0.000000 12 B 1.195253 0.000000 Stoichiometry C5H6B(2) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 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 6 0 0.000000 1.312414 -0.703773 2 6 0 0.000000 1.248738 0.671387 3 6 0 0.000000 0.000000 1.347942 4 6 0 0.000000 -1.248738 0.671387 5 6 0 0.000000 -1.312414 -0.703773 6 1 0 0.000000 2.299397 -1.164059 7 1 0 0.000000 2.151201 1.280452 8 1 0 0.000000 0.000000 2.435635 9 1 0 0.000000 -2.151201 1.280452 10 1 0 0.000000 -2.299397 -1.164059 11 1 0 0.000000 0.000000 -2.723950 12 5 0 0.000000 0.000000 -1.528697 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340656 5.1178861 2.6817927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) Beta Orbitals: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 2-B1. Alpha occ. eigenvalues -- -10.21999 -10.19738 -10.19737 -10.17895 -10.17895 Alpha occ. eigenvalues -- -6.72473 -0.83212 -0.74550 -0.69001 -0.58555 Alpha occ. eigenvalues -- -0.53943 -0.50647 -0.42602 -0.42417 -0.41472 Alpha occ. eigenvalues -- -0.38381 -0.36127 -0.31215 -0.30610 -0.26275 Alpha occ. eigenvalues -- -0.22843 Alpha virt. eigenvalues -- -0.00465 -0.00220 0.08925 0.13958 0.14116 Alpha virt. eigenvalues -- 0.15418 0.17138 0.18269 0.21268 0.25358 Alpha virt. eigenvalues -- 0.27654 0.30463 0.30587 0.41035 0.41179 Alpha virt. eigenvalues -- 0.45788 0.47777 0.53592 0.54620 0.56882 Alpha virt. eigenvalues -- 0.57841 0.58177 0.59145 0.60583 0.60907 Alpha virt. eigenvalues -- 0.63668 0.65893 0.72685 0.78711 0.81154 Alpha virt. eigenvalues -- 0.82690 0.84125 0.84457 0.84928 0.91551 Alpha virt. eigenvalues -- 0.92871 0.95341 0.98566 1.04890 1.07675 Alpha virt. eigenvalues -- 1.08030 1.15414 1.16851 1.18074 1.28946 Alpha virt. eigenvalues -- 1.33687 1.34703 1.39579 1.40300 1.41159 Alpha virt. eigenvalues -- 1.54278 1.58622 1.61461 1.79245 1.83719 Alpha virt. eigenvalues -- 1.83844 1.86174 1.89258 1.89891 1.93395 Alpha virt. eigenvalues -- 1.96684 1.98084 2.06677 2.11299 2.23044 Alpha virt. eigenvalues -- 2.25432 2.28803 2.29353 2.32864 2.33659 Alpha virt. eigenvalues -- 2.38648 2.39367 2.40347 2.44227 2.45781 Alpha virt. eigenvalues -- 2.47722 2.51695 2.54608 2.55881 2.60217 Alpha virt. eigenvalues -- 2.66970 2.70904 2.71217 2.92323 2.98892 Alpha virt. eigenvalues -- 3.02705 3.13433 3.23112 3.23402 3.29944 Alpha virt. eigenvalues -- 3.40012 3.48288 3.62564 3.84346 4.14751 Alpha virt. eigenvalues -- 4.20489 4.36334 4.45752 4.71880 Beta occ. eigenvalues -- -10.21348 -10.19926 -10.19925 -10.17528 -10.17527 Beta occ. eigenvalues -- -6.72263 -0.82432 -0.74287 -0.67417 -0.57941 Beta occ. eigenvalues -- -0.53445 -0.50242 -0.42346 -0.42118 -0.41082 Beta occ. eigenvalues -- -0.37977 -0.33724 -0.30988 -0.30111 -0.25292 Beta virt. eigenvalues -- -0.13976 0.01377 0.02610 0.09078 0.13966 Beta virt. eigenvalues -- 0.15823 0.16329 0.17381 0.18547 0.22168 Beta virt. eigenvalues -- 0.25595 0.28100 0.30630 0.31143 0.41427 Beta virt. eigenvalues -- 0.41478 0.47428 0.48107 0.54013 0.55855 Beta virt. eigenvalues -- 0.57185 0.58629 0.58990 0.59580 0.60650 Beta virt. eigenvalues -- 0.61599 0.65793 0.66809 0.73756 0.79095 Beta virt. eigenvalues -- 0.81492 0.82629 0.84437 0.84715 0.85157 Beta virt. eigenvalues -- 0.91981 0.93003 0.95621 0.98751 1.05632 Beta virt. eigenvalues -- 1.07874 1.08393 1.17194 1.18441 1.18504 Beta virt. eigenvalues -- 1.29538 1.34526 1.36065 1.39866 1.40849 Beta virt. eigenvalues -- 1.42281 1.55529 1.59041 1.62765 1.79675 Beta virt. eigenvalues -- 1.84001 1.85230 1.86827 1.90148 1.90227 Beta virt. eigenvalues -- 1.94587 1.97394 1.98630 2.06814 2.13203 Beta virt. eigenvalues -- 2.23898 2.25942 2.29431 2.29696 2.33196 Beta virt. eigenvalues -- 2.33974 2.39088 2.39272 2.40502 2.45349 Beta virt. eigenvalues -- 2.45784 2.48015 2.52554 2.54793 2.56935 Beta virt. eigenvalues -- 2.60696 2.67449 2.71204 2.71817 2.92418 Beta virt. eigenvalues -- 2.99158 3.02959 3.13531 3.23149 3.23481 Beta virt. eigenvalues -- 3.30082 3.40288 3.48366 3.63253 3.84581 Beta virt. eigenvalues -- 4.15538 4.20616 4.37193 4.46274 4.72517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867530 0.577944 -0.034459 -0.023657 -0.022289 0.356870 2 C 0.577944 4.820705 0.487921 -0.048171 -0.023657 -0.034575 3 C -0.034459 0.487921 4.937042 0.487921 -0.034459 0.006687 4 C -0.023657 -0.048171 0.487921 4.820705 0.577944 0.000410 5 C -0.022289 -0.023657 -0.034459 0.577944 4.867530 0.002431 6 H 0.356870 -0.034575 0.006687 0.000410 0.002431 0.642298 7 H -0.041895 0.365579 -0.053777 0.005163 -0.000034 -0.010419 8 H 0.005097 -0.042434 0.367103 -0.042434 0.005097 -0.000199 9 H -0.000034 0.005163 -0.053777 0.365579 -0.041895 0.000011 10 H 0.002431 0.000410 0.006687 -0.034575 0.356870 -0.000077 11 H -0.024619 0.001232 0.001036 0.001232 -0.024619 -0.001679 12 B 0.472384 -0.025893 -0.055579 -0.025893 0.472384 -0.044261 7 8 9 10 11 12 1 C -0.041895 0.005097 -0.000034 0.002431 -0.024619 0.472384 2 C 0.365579 -0.042434 0.005163 0.000410 0.001232 -0.025893 3 C -0.053777 0.367103 -0.053777 0.006687 0.001036 -0.055579 4 C 0.005163 -0.042434 0.365579 -0.034575 0.001232 -0.025893 5 C -0.000034 0.005097 -0.041895 0.356870 -0.024619 0.472384 6 H -0.010419 -0.000199 0.000011 -0.000077 -0.001679 -0.044261 7 H 0.647741 -0.006603 -0.000146 0.000011 -0.000127 0.006723 8 H -0.006603 0.622400 -0.006603 -0.000199 0.000007 0.000522 9 H -0.000146 -0.006603 0.647741 -0.010419 -0.000127 0.006723 10 H 0.000011 -0.000199 -0.010419 0.642298 -0.001679 -0.044261 11 H -0.000127 0.000007 -0.000127 -0.001679 0.753074 0.374427 12 B 0.006723 0.000522 0.006723 -0.044261 0.374427 3.721980 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290110 -0.018659 -0.014043 -0.000524 -0.000576 0.002366 2 C -0.018659 -0.157559 0.013542 0.000516 -0.000524 0.000577 3 C -0.014043 0.013542 0.510808 0.013542 -0.014043 -0.000023 4 C -0.000524 0.000516 0.013542 -0.157559 -0.018659 -0.000068 5 C -0.000576 -0.000524 -0.014043 -0.018659 0.290110 0.000072 6 H 0.002366 0.000577 -0.000023 -0.000068 0.000072 -0.017993 7 H -0.000061 0.001388 -0.000468 0.000033 -0.000047 0.000331 8 H -0.000090 0.000448 0.002282 0.000448 -0.000090 0.000006 9 H -0.000047 0.000033 -0.000468 0.001388 -0.000061 -0.000001 10 H 0.000072 -0.000068 -0.000023 0.000577 0.002366 0.000003 11 H -0.000568 0.000023 -0.000037 0.000023 -0.000568 0.000060 12 B 0.049627 -0.004847 -0.010750 -0.004847 0.049627 0.000166 7 8 9 10 11 12 1 C -0.000061 -0.000090 -0.000047 0.000072 -0.000568 0.049627 2 C 0.001388 0.000448 0.000033 -0.000068 0.000023 -0.004847 3 C -0.000468 0.002282 -0.000468 -0.000023 -0.000037 -0.010750 4 C 0.000033 0.000448 0.001388 0.000577 0.000023 -0.004847 5 C -0.000047 -0.000090 -0.000061 0.002366 -0.000568 0.049627 6 H 0.000331 0.000006 -0.000001 0.000003 0.000060 0.000166 7 H 0.003343 0.000173 -0.000001 -0.000001 0.000003 0.000070 8 H 0.000173 -0.026205 0.000173 0.000006 0.000000 -0.000011 9 H -0.000001 0.000173 0.003343 0.000331 0.000003 0.000070 10 H -0.000001 0.000006 0.000331 -0.017993 0.000060 0.000166 11 H 0.000003 0.000000 0.000003 0.000060 -0.018278 0.005434 12 B 0.000070 -0.000011 0.000070 0.000166 0.005434 0.186206 Mulliken charges and spin densities: 1 2 1 C -0.135304 0.307607 2 C -0.084223 -0.165130 3 C -0.062347 0.500318 4 C -0.084223 -0.165130 5 C -0.135304 0.307607 6 H 0.082502 -0.014504 7 H 0.087784 0.004764 8 H 0.098246 -0.022862 9 H 0.087784 0.004764 10 H 0.082502 -0.014504 11 H -0.078159 -0.013844 12 B 0.140741 0.270911 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.052801 0.293104 2 C 0.003561 -0.160366 3 C 0.035899 0.477456 4 C 0.003561 -0.160366 5 C -0.052801 0.293104 12 B 0.062583 0.257068 Electronic spatial extent (au): = 480.1402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.7325 Tot= 1.7325 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5180 YY= -32.4162 ZZ= -35.5512 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3562 YY= 2.7456 ZZ= -0.3894 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 21.6015 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0832 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.6558 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3325 YYYY= -301.4024 ZZZZ= -333.6318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.8342 XXZZ= -61.7131 YYZZ= -100.9497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877032884573D+02 E-N=-8.815839680106D+02 KE= 2.168019240572D+02 Symmetry A1 KE= 1.344346766626D+02 Symmetry A2 KE= 2.202474659133D+00 Symmetry B1 KE= 2.896104260712D+00 Symmetry B2 KE= 7.726866847467D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02394 26.91305 9.60324 8.97723 2 C(13) -0.02430 -27.31997 -9.74844 -9.11296 3 C(13) 0.05175 58.17718 20.75906 19.40582 4 C(13) -0.02430 -27.31997 -9.74844 -9.11296 5 C(13) 0.02394 26.91305 9.60324 8.97723 6 H(1) -0.00452 -20.19359 -7.20558 -6.73586 7 H(1) 0.00151 6.76559 2.41413 2.25676 8 H(1) -0.00732 -32.72043 -11.67546 -10.91436 9 H(1) 0.00151 6.76559 2.41413 2.25676 10 H(1) -0.00452 -20.19359 -7.20558 -6.73586 11 H(1) -0.00329 -14.72064 -5.25269 -4.91028 12 B(11) 0.00952 13.65093 4.87099 4.55346 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.297857 -0.142661 -0.155196 2 Atom -0.119614 0.055556 0.064058 3 Atom 0.494668 -0.255824 -0.238844 4 Atom -0.119614 0.055556 0.064058 5 Atom 0.297857 -0.142661 -0.155196 6 Atom -0.003032 0.020867 -0.017835 7 Atom -0.006474 0.005366 0.001108 8 Atom -0.002127 -0.034385 0.036512 9 Atom -0.006474 0.005366 0.001108 10 Atom -0.003032 0.020867 -0.017835 11 Atom -0.003622 -0.012541 0.016163 12 Atom 0.125070 -0.057810 -0.067260 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.002788 2 Atom 0.000000 0.000000 -0.005852 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.005852 5 Atom 0.000000 0.000000 0.002788 6 Atom 0.000000 0.000000 -0.013666 7 Atom 0.000000 0.000000 -0.003987 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.003987 10 Atom 0.000000 0.000000 0.013666 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1558 -20.905 -7.460 -6.973 0.0000 0.2078 0.9782 1 C(13) Bbb -0.1421 -19.064 -6.803 -6.359 0.0000 0.9782 -0.2078 Bcc 0.2979 39.970 14.262 13.332 1.0000 0.0000 0.0000 Baa -0.1196 -16.051 -5.727 -5.354 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0526 7.055 2.517 2.353 0.0000 0.8910 0.4540 Bcc 0.0670 8.996 3.210 3.001 0.0000 -0.4540 0.8910 Baa -0.2558 -34.329 -12.249 -11.451 0.0000 1.0000 0.0000 3 C(13) Bbb -0.2388 -32.051 -11.436 -10.691 0.0000 0.0000 1.0000 Bcc 0.4947 66.380 23.686 22.142 1.0000 0.0000 0.0000 Baa -0.1196 -16.051 -5.727 -5.354 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0526 7.055 2.517 2.353 0.0000 0.8910 -0.4540 Bcc 0.0670 8.996 3.210 3.001 0.0000 0.4540 0.8910 Baa -0.1558 -20.905 -7.460 -6.973 0.0000 -0.2078 0.9782 5 C(13) Bbb -0.1421 -19.064 -6.803 -6.359 0.0000 0.9782 0.2078 Bcc 0.2979 39.970 14.262 13.332 1.0000 0.0000 0.0000 Baa -0.0222 -11.831 -4.222 -3.946 0.0000 0.3026 0.9531 6 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 1.0000 0.0000 0.0000 Bcc 0.0252 13.449 4.799 4.486 0.0000 0.9531 -0.3026 Baa -0.0065 -3.454 -1.232 -1.152 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.0000 0.5143 0.8576 Bcc 0.0078 4.139 1.477 1.380 0.0000 0.8576 -0.5143 Baa -0.0344 -18.346 -6.546 -6.120 0.0000 1.0000 0.0000 8 H(1) Bbb -0.0021 -1.135 -0.405 -0.379 1.0000 0.0000 0.0000 Bcc 0.0365 19.481 6.951 6.498 0.0000 0.0000 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 1.0000 0.0000 0.0000 9 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.0000 -0.5143 0.8576 Bcc 0.0078 4.139 1.477 1.380 0.0000 0.8576 0.5143 Baa -0.0222 -11.831 -4.222 -3.946 0.0000 -0.3026 0.9531 10 H(1) Bbb -0.0030 -1.618 -0.577 -0.540 1.0000 0.0000 0.0000 Bcc 0.0252 13.449 4.799 4.486 0.0000 0.9531 0.3026 Baa -0.0125 -6.691 -2.388 -2.232 0.0000 1.0000 0.0000 11 H(1) Bbb -0.0036 -1.932 -0.689 -0.645 1.0000 0.0000 0.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 0.0000 1.0000 Baa -0.0673 -11.516 -4.109 -3.841 0.0000 0.0000 1.0000 12 B(11) Bbb -0.0578 -9.898 -3.532 -3.302 0.0000 1.0000 0.0000 Bcc 0.1251 21.414 7.641 7.143 1.0000 0.0000 0.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|WLL12| 21-Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral =grid=ultrafine scf=conver=9||Boratabenzene optimisation||0,2|C,0.,-1. 3124139376,-0.7128465779|C,0.,-1.2487381094,0.6623133322|C,0.,0.,1.338 868904|C,0.,1.2487381094,0.6623133322|C,0.,1.3124139376,-0.7128465779| H,0.,-2.299396943,-1.173132664|H,0.,-2.1512010554,1.2713780773|H,0.,0. ,2.4265616812|H,0.,2.1512010554,1.2713780773|H,0.,2.299396943,-1.17313 2664|H,0.,0.,-2.7330236107|B,0.,0.,-1.5377708796||Version=EM64W-G09Rev D.01|State=2-B1|HF=-218.9560888|S2=0.77569|S2-1=0.|S2A=0.750396|RMSD=8 .911e-010|RMSF=1.682e-006|Dipole=0.,0.,0.6816151|Quadrupole=-1.7517639 ,2.0412857,-0.2895218,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 13:18:46 2014.