Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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 10-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\EL C_BORATABENZENE_OPT_631GDP_SYMM.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 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=2,38=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=2,38=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; ------------------------------- optimisation boratabenzene symm ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0. -1.20927 0.73223 C 0. -1.20927 -0.66411 C 0. 0. -1.36228 C 0. 1.20927 -0.66411 C 0. 1.20927 0.73223 H 0. 0. 2.51675 H 0. -2.15007 1.2754 H 0. -2.15007 -1.20729 H 0. 0. -2.44863 H 0. 2.15007 -1.20729 H 0. 2.15007 1.2754 B 0. 0. 1.4304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3963 estimate D2E/DX2 ! ! R2 R(1,7) 1.0863 estimate D2E/DX2 ! ! R3 R(1,12) 1.3963 estimate D2E/DX2 ! ! R4 R(2,3) 1.3963 estimate D2E/DX2 ! ! R5 R(2,8) 1.0863 estimate D2E/DX2 ! ! R6 R(3,4) 1.3963 estimate D2E/DX2 ! ! R7 R(3,9) 1.0863 estimate D2E/DX2 ! ! R8 R(4,5) 1.3963 estimate D2E/DX2 ! ! R9 R(4,10) 1.0863 estimate D2E/DX2 ! ! R10 R(5,11) 1.0863 estimate D2E/DX2 ! ! R11 R(5,12) 1.3963 estimate D2E/DX2 ! ! R12 R(6,12) 1.0863 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,12) 119.9999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9999 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9999 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,11) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(11,5,12) 119.9999 estimate D2E/DX2 ! ! A16 A(1,12,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,12,6) 120.0 estimate D2E/DX2 ! ! A18 A(5,12,6) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,12,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,12,6) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,12,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,12,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 180.0 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D18 D(3,4,5,12) 0.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 0.0 estimate D2E/DX2 ! ! D20 D(10,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(4,5,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,12,6) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,5,12,6) 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 -1.209265 0.732226 2 6 0 0.000000 -1.209265 -0.664112 3 6 0 0.000000 0.000000 -1.362282 4 6 0 0.000000 1.209265 -0.664112 5 6 0 0.000000 1.209265 0.732226 6 1 0 0.000000 0.000000 2.516745 7 1 0 0.000000 -2.150070 1.275401 8 1 0 0.000000 -2.150070 -1.207287 9 1 0 0.000000 0.000000 -2.448631 10 1 0 0.000000 2.150070 -1.207287 11 1 0 0.000000 2.150070 1.275401 12 5 0 0.000000 0.000000 1.430396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.418530 1.396339 0.000000 4 C 2.792677 2.418530 1.396339 0.000000 5 C 2.418530 2.792677 2.418530 1.396338 0.000000 6 H 2.155651 3.402965 3.879027 3.402965 2.155651 7 H 1.086349 2.155649 3.402965 3.879026 3.402965 8 H 2.155649 1.086349 2.155649 3.402965 3.879026 9 H 3.402965 2.155651 1.086349 2.155651 3.402965 10 H 3.879026 3.402965 2.155649 1.086349 2.155649 11 H 3.402965 3.879026 3.402965 2.155649 1.086349 12 B 1.396339 2.418530 2.792678 2.418530 1.396339 6 7 8 9 10 6 H 0.000000 7 H 2.482687 0.000000 8 H 4.300141 2.482688 0.000000 9 H 4.965376 4.300141 2.482687 0.000000 10 H 4.300141 4.965374 4.300140 2.482687 0.000000 11 H 2.482687 4.300140 4.965374 4.300141 2.482688 12 B 1.086349 2.155649 3.402965 3.879027 3.402965 11 12 11 H 0.000000 12 B 2.155649 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 1.209265 -0.732226 2 6 0 0.000000 1.209265 0.664112 3 6 0 0.000000 0.000000 1.362282 4 6 0 0.000000 -1.209265 0.664112 5 6 0 0.000000 -1.209265 -0.732226 6 1 0 0.000000 0.000000 -2.516745 7 1 0 0.000000 2.150070 -1.275401 8 1 0 0.000000 2.150070 1.207287 9 1 0 0.000000 0.000000 2.448631 10 1 0 0.000000 -2.150070 1.207287 11 1 0 0.000000 -2.150070 -1.275401 12 5 0 0.000000 0.000000 -1.430396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8175882 5.6894529 2.8764036 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 193.5039267881 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) (A1) (B2) (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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (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) (A1) (B2) (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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.914517371 A.U. after 18 cycles NFock= 18 Conv=0.24D-08 -V/T= 2.0060 = 0.0000 = 0.0000 = 0.5000 = 0.7749 S= 0.5124 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7749, 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) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (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) 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) (B1) (A2) (B2) (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 -- -10.22129 -10.19591 -10.19591 -10.16328 -10.16327 Alpha occ. eigenvalues -- -6.66871 -0.84405 -0.74008 -0.70233 -0.59347 Alpha occ. eigenvalues -- -0.54834 -0.51619 -0.42611 -0.42241 -0.41610 Alpha occ. eigenvalues -- -0.39805 -0.37123 -0.31199 -0.30263 -0.25673 Alpha occ. eigenvalues -- -0.24558 Alpha virt. eigenvalues -- -0.00807 0.01473 0.09044 0.14484 0.15510 Alpha virt. eigenvalues -- 0.16763 0.17550 0.17947 0.24780 0.27990 Alpha virt. eigenvalues -- 0.29310 0.30419 0.32184 0.40431 0.40998 Alpha virt. eigenvalues -- 0.45241 0.45485 0.52357 0.54464 0.57856 Alpha virt. eigenvalues -- 0.58970 0.59304 0.60283 0.64565 0.65852 Alpha virt. eigenvalues -- 0.69207 0.69705 0.73712 0.80283 0.81658 Alpha virt. eigenvalues -- 0.82705 0.84091 0.84388 0.88025 0.91726 Alpha virt. eigenvalues -- 0.92090 1.00746 1.06650 1.07742 1.08930 Alpha virt. eigenvalues -- 1.12289 1.16896 1.17074 1.20645 1.28229 Alpha virt. eigenvalues -- 1.33819 1.36117 1.40108 1.41338 1.41523 Alpha virt. eigenvalues -- 1.53822 1.66290 1.70297 1.87640 1.88989 Alpha virt. eigenvalues -- 1.92594 1.92837 1.93072 1.94376 1.99184 Alpha virt. eigenvalues -- 1.99794 2.02667 2.05080 2.20008 2.28887 Alpha virt. eigenvalues -- 2.31963 2.34222 2.36320 2.37119 2.39305 Alpha virt. eigenvalues -- 2.40261 2.40718 2.42237 2.46213 2.47854 Alpha virt. eigenvalues -- 2.48508 2.53276 2.58315 2.58687 2.62323 Alpha virt. eigenvalues -- 2.76263 2.78951 2.83167 2.98882 3.04625 Alpha virt. eigenvalues -- 3.07339 3.23074 3.24900 3.27243 3.35404 Alpha virt. eigenvalues -- 3.51172 3.53713 3.65557 3.98926 4.18565 Alpha virt. eigenvalues -- 4.20325 4.43719 4.47820 4.78536 Beta occ. eigenvalues -- -10.21512 -10.19763 -10.19762 -10.15964 -10.15963 Beta occ. eigenvalues -- -6.66634 -0.83574 -0.73715 -0.68563 -0.58662 Beta occ. eigenvalues -- -0.54296 -0.51274 -0.42228 -0.41777 -0.41525 Beta occ. eigenvalues -- -0.39372 -0.34548 -0.30686 -0.30038 -0.24701 Beta virt. eigenvalues -- -0.15530 0.01166 0.04036 0.09216 0.14507 Beta virt. eigenvalues -- 0.15869 0.17713 0.18191 0.19017 0.25788 Beta virt. eigenvalues -- 0.28208 0.29794 0.30595 0.32513 0.40752 Beta virt. eigenvalues -- 0.41215 0.45877 0.46969 0.52736 0.55881 Beta virt. eigenvalues -- 0.58054 0.59661 0.59917 0.60352 0.66326 Beta virt. eigenvalues -- 0.66825 0.70288 0.70512 0.74961 0.80607 Beta virt. eigenvalues -- 0.81665 0.83059 0.84322 0.84650 0.88669 Beta virt. eigenvalues -- 0.92074 0.92248 1.00774 1.07198 1.08193 Beta virt. eigenvalues -- 1.09535 1.12457 1.18764 1.18782 1.21043 Beta virt. eigenvalues -- 1.28836 1.34831 1.37539 1.40504 1.42041 Beta virt. eigenvalues -- 1.42308 1.54796 1.67534 1.70627 1.88117 Beta virt. eigenvalues -- 1.89155 1.93674 1.93858 1.93897 1.94918 Beta virt. eigenvalues -- 1.99655 2.00362 2.04140 2.05161 2.21944 Beta virt. eigenvalues -- 2.29732 2.32270 2.34977 2.36628 2.37137 Beta virt. eigenvalues -- 2.39775 2.40798 2.40886 2.42316 2.47351 Beta virt. eigenvalues -- 2.47861 2.49075 2.53499 2.59091 2.59229 Beta virt. eigenvalues -- 2.63455 2.77007 2.79350 2.83411 2.99106 Beta virt. eigenvalues -- 3.04865 3.07665 3.23160 3.24919 3.27411 Beta virt. eigenvalues -- 3.35575 3.51276 3.53955 3.66352 3.99189 Beta virt. eigenvalues -- 4.19487 4.20397 4.44352 4.48416 4.79240 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.732427 0.590159 -0.026643 -0.028892 -0.023839 -0.028180 2 C 0.590159 4.851851 0.480293 -0.052641 -0.028892 0.002212 3 C -0.026643 0.480293 4.950014 0.480293 -0.026643 0.001906 4 C -0.028892 -0.052641 0.480293 4.851851 0.590159 0.002212 5 C -0.023839 -0.028892 -0.026643 0.590159 4.732427 -0.028180 6 H -0.028180 0.002212 0.001906 0.002212 -0.028180 0.760485 7 H 0.362174 -0.034041 0.007095 0.000531 0.003945 -0.005623 8 H -0.040768 0.364139 -0.058453 0.005720 0.000066 -0.000261 9 H 0.004464 -0.043135 0.372425 -0.043135 0.004464 0.000023 10 H 0.000066 0.005720 -0.058453 0.364139 -0.040768 -0.000261 11 H 0.003945 0.000531 0.007095 -0.034041 0.362174 -0.005623 12 B 0.508304 -0.027080 -0.080145 -0.027080 0.508304 0.370304 7 8 9 10 11 12 1 C 0.362174 -0.040768 0.004464 0.000066 0.003945 0.508304 2 C -0.034041 0.364139 -0.043135 0.005720 0.000531 -0.027080 3 C 0.007095 -0.058453 0.372425 -0.058453 0.007095 -0.080145 4 C 0.000531 0.005720 -0.043135 0.364139 -0.034041 -0.027080 5 C 0.003945 0.000066 0.004464 -0.040768 0.362174 0.508304 6 H -0.005623 -0.000261 0.000023 -0.000261 -0.005623 0.370304 7 H 0.655777 -0.010120 -0.000173 0.000015 -0.000201 -0.057111 8 H -0.010120 0.651450 -0.006586 -0.000147 0.000015 0.009139 9 H -0.000173 -0.006586 0.614075 -0.006586 -0.000173 0.000650 10 H 0.000015 -0.000147 -0.006586 0.651450 -0.010120 0.009139 11 H -0.000201 0.000015 -0.000173 -0.010120 0.655777 -0.057111 12 B -0.057111 0.009139 0.000650 0.009139 -0.057111 3.830993 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.274770 -0.019152 -0.012592 -0.001318 -0.001278 -0.001055 2 C -0.019152 -0.149404 0.018297 0.000847 -0.001318 0.000049 3 C -0.012592 0.018297 0.476013 0.018297 -0.012592 -0.000092 4 C -0.001318 0.000847 0.018297 -0.149404 -0.019152 0.000049 5 C -0.001278 -0.001318 -0.012592 -0.019152 0.274770 -0.001055 6 H -0.001055 0.000049 -0.000092 0.000049 -0.001055 -0.020910 7 H 0.002487 0.000806 -0.000071 -0.000082 0.000144 0.000141 8 H -0.000032 0.001399 -0.000102 -0.000006 -0.000056 0.000007 9 H -0.000050 0.000394 0.002225 0.000394 -0.000050 0.000000 10 H -0.000056 -0.000006 -0.000102 0.001399 -0.000032 0.000007 11 H 0.000144 -0.000082 -0.000071 0.000806 0.002487 0.000141 12 B 0.057376 -0.006352 -0.011227 -0.006352 0.057376 0.007874 7 8 9 10 11 12 1 C 0.002487 -0.000032 -0.000050 -0.000056 0.000144 0.057376 2 C 0.000806 0.001399 0.000394 -0.000006 -0.000082 -0.006352 3 C -0.000071 -0.000102 0.002225 -0.000102 -0.000071 -0.011227 4 C -0.000082 -0.000006 0.000394 0.001399 0.000806 -0.006352 5 C 0.000144 -0.000056 -0.000050 -0.000032 0.002487 0.057376 6 H 0.000141 0.000007 0.000000 0.000007 0.000141 0.007874 7 H -0.018173 0.000352 0.000005 -0.000001 0.000007 0.000405 8 H 0.000352 0.002494 0.000150 -0.000002 -0.000001 0.000027 9 H 0.000005 0.000150 -0.024483 0.000150 0.000005 -0.000026 10 H -0.000001 -0.000002 0.000150 0.002494 0.000352 0.000027 11 H 0.000007 -0.000001 0.000005 0.000352 -0.018173 0.000405 12 B 0.000405 0.000027 -0.000026 0.000027 0.000405 0.188683 Mulliken charges and spin densities: 1 2 1 C -0.053217 0.299242 2 C -0.109116 -0.154524 3 C -0.048784 0.477982 4 C -0.109116 -0.154524 5 C -0.053217 0.299242 6 H -0.069014 -0.014844 7 H 0.077733 -0.013982 8 H 0.085808 0.004230 9 H 0.103685 -0.021286 10 H 0.085808 0.004230 11 H 0.077733 -0.013982 12 B 0.011695 0.288215 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.024517 0.285260 2 C -0.023308 -0.150293 3 C 0.054901 0.456696 4 C -0.023308 -0.150293 5 C 0.024517 0.285260 12 B -0.057319 0.273371 Electronic spatial extent (au): = 453.1937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8569 Tot= 1.8569 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8900 YY= -32.4856 ZZ= -35.0009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0978 YY= 2.3066 ZZ= -0.2087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.6021 XYY= 0.0000 XXY= 0.0000 XXZ= 0.5248 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6507 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.1558 YYYY= -278.7437 ZZZZ= -313.4330 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.2961 XXZZ= -58.4740 YYZZ= -92.9136 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.935039267881D+02 E-N=-8.938506623131D+02 KE= 2.176026362166D+02 Symmetry A1 KE= 1.348881224112D+02 Symmetry A2 KE= 2.220615186868D+00 Symmetry B1 KE= 2.895350948140D+00 Symmetry B2 KE= 7.759854767036D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02048 23.02056 8.21431 7.67883 2 C(13) -0.02293 -25.77841 -9.19838 -8.59875 3 C(13) 0.04727 53.13760 18.96082 17.72480 4 C(13) -0.02293 -25.77841 -9.19838 -8.59875 5 C(13) 0.02048 23.02056 8.21431 7.67883 6 H(1) -0.00312 -13.95525 -4.97958 -4.65497 7 H(1) -0.00432 -19.31367 -6.89160 -6.44235 8 H(1) 0.00136 6.06734 2.16498 2.02385 9 H(1) -0.00697 -31.14123 -11.11197 -10.38760 10 H(1) 0.00136 6.06734 2.16498 2.02385 11 H(1) -0.00432 -19.31367 -6.89160 -6.44235 12 B(11) 0.00563 8.07612 2.88176 2.69390 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.298089 -0.141523 -0.156566 2 Atom -0.109016 0.050963 0.058053 3 Atom 0.471852 -0.244314 -0.227538 4 Atom -0.109016 0.050963 0.058053 5 Atom 0.298089 -0.141523 -0.156566 6 Atom -0.003001 -0.016314 0.019315 7 Atom -0.003855 0.019962 -0.016107 8 Atom -0.006591 0.004869 0.001722 9 Atom -0.002454 -0.032732 0.035186 10 Atom -0.006591 0.004869 0.001722 11 Atom -0.003855 0.019962 -0.016107 12 Atom 0.143646 -0.062401 -0.081245 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 -0.000506 2 Atom 0.000000 0.000000 -0.005042 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.005042 5 Atom 0.000000 0.000000 0.000506 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 -0.016550 8 Atom 0.000000 0.000000 -0.003071 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.003071 11 Atom 0.000000 0.000000 0.016550 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 -0.1566 -21.012 -7.498 -7.009 0.0000 0.0336 0.9994 1 C(13) Bbb -0.1415 -18.989 -6.776 -6.334 0.0000 0.9994 -0.0336 Bcc 0.2981 40.001 14.273 13.343 1.0000 0.0000 0.0000 Baa -0.1090 -14.629 -5.220 -4.880 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0483 6.487 2.315 2.164 0.0000 0.8875 0.4609 Bcc 0.0607 8.142 2.905 2.716 0.0000 -0.4609 0.8875 Baa -0.2443 -32.785 -11.698 -10.936 0.0000 1.0000 0.0000 3 C(13) Bbb -0.2275 -30.533 -10.895 -10.185 0.0000 0.0000 1.0000 Bcc 0.4719 63.318 22.593 21.121 1.0000 0.0000 0.0000 Baa -0.1090 -14.629 -5.220 -4.880 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0483 6.487 2.315 2.164 0.0000 0.8875 -0.4609 Bcc 0.0607 8.142 2.905 2.716 0.0000 0.4609 0.8875 Baa -0.1566 -21.012 -7.498 -7.009 0.0000 -0.0336 0.9994 5 C(13) Bbb -0.1415 -18.989 -6.776 -6.334 0.0000 0.9994 0.0336 Bcc 0.2981 40.001 14.273 13.343 1.0000 0.0000 0.0000 Baa -0.0163 -8.704 -3.106 -2.903 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0030 -1.601 -0.571 -0.534 1.0000 0.0000 0.0000 Bcc 0.0193 10.306 3.677 3.438 0.0000 0.0000 1.0000 Baa -0.0225 -12.031 -4.293 -4.013 0.0000 0.3628 0.9319 7 H(1) Bbb -0.0039 -2.057 -0.734 -0.686 1.0000 0.0000 0.0000 Bcc 0.0264 14.088 5.027 4.699 0.0000 0.9319 -0.3628 Baa -0.0066 -3.517 -1.255 -1.173 1.0000 0.0000 0.0000 8 H(1) Bbb -0.0002 -0.083 -0.030 -0.028 0.0000 0.5215 0.8532 Bcc 0.0067 3.599 1.284 1.201 0.0000 0.8532 -0.5215 Baa -0.0327 -17.464 -6.232 -5.825 0.0000 1.0000 0.0000 9 H(1) Bbb -0.0025 -1.309 -0.467 -0.437 1.0000 0.0000 0.0000 Bcc 0.0352 18.773 6.699 6.262 0.0000 0.0000 1.0000 Baa -0.0066 -3.517 -1.255 -1.173 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0002 -0.083 -0.030 -0.028 0.0000 -0.5215 0.8532 Bcc 0.0067 3.599 1.284 1.201 0.0000 0.8532 0.5215 Baa -0.0225 -12.031 -4.293 -4.013 0.0000 -0.3628 0.9319 11 H(1) Bbb -0.0039 -2.057 -0.734 -0.686 1.0000 0.0000 0.0000 Bcc 0.0264 14.088 5.027 4.699 0.0000 0.9319 0.3628 Baa -0.0812 -13.910 -4.964 -4.640 0.0000 0.0000 1.0000 12 B(11) Bbb -0.0624 -10.684 -3.812 -3.564 0.0000 1.0000 0.0000 Bcc 0.1436 24.594 8.776 8.204 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 -0.095337051 -0.070062357 2 6 0.000000000 -0.027900315 0.024402790 3 6 0.000000000 0.000000000 -0.010993236 4 6 0.000000000 0.027900315 0.024402790 5 6 0.000000000 0.095337051 -0.070062357 6 1 0.000000000 0.000000000 0.069929291 7 1 0.000000000 -0.006631681 -0.006373465 8 1 0.000000000 0.000333907 -0.003577892 9 1 0.000000000 0.000000000 -0.000695558 10 1 0.000000000 -0.000333907 -0.003577892 11 1 0.000000000 0.006631681 -0.006373465 12 5 0.000000000 0.000000000 0.052981351 ------------------------------------------------------------------- Cartesian Forces: Max 0.095337051 RMS 0.032811377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116817471 RMS 0.025994927 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 --- 0.02137 0.02137 0.02137 0.02137 0.02245 Eigenvalues --- 0.02377 0.02427 0.02559 0.02666 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.35238 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35238 0.41937 Eigenvalues --- 0.41938 0.46233 0.46233 0.46233 0.46233 RFO step: Lambda=-7.31346028D-02 EMin= 2.13718097D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.06251895 RMS(Int)= 0.00077108 Iteration 2 RMS(Cart)= 0.00098128 RMS(Int)= 0.00006272 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006272 ClnCor: largest displacement from symmetrization is 5.75D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63870 -0.01498 0.00000 -0.02169 -0.02169 2.61701 R2 2.05290 0.00256 0.00000 0.00466 0.00466 2.05756 R3 2.63870 0.11682 0.00000 0.17466 0.17475 2.81345 R4 2.63870 0.02901 0.00000 0.03646 0.03636 2.67506 R5 2.05290 0.00150 0.00000 0.00273 0.00273 2.05563 R6 2.63870 0.02901 0.00000 0.03646 0.03636 2.67506 R7 2.05290 0.00070 0.00000 0.00127 0.00127 2.05417 R8 2.63870 -0.01498 0.00000 -0.02169 -0.02169 2.61701 R9 2.05290 0.00150 0.00000 0.00273 0.00273 2.05563 R10 2.05290 0.00256 0.00000 0.00466 0.00466 2.05756 R11 2.63870 0.11682 0.00000 0.17466 0.17475 2.81345 R12 2.05290 0.06993 0.00000 0.12739 0.12739 2.18030 A1 2.09440 -0.00524 0.00000 -0.02517 -0.02522 2.06918 A2 2.09440 -0.00766 0.00000 -0.00997 -0.00987 2.08452 A3 2.09439 0.01290 0.00000 0.03514 0.03509 2.12949 A4 2.09440 0.00513 0.00000 0.00327 0.00318 2.09757 A5 2.09440 0.00079 0.00000 0.00951 0.00956 2.10395 A6 2.09439 -0.00592 0.00000 -0.01278 -0.01273 2.08166 A7 2.09439 0.02496 0.00000 0.04543 0.04524 2.13963 A8 2.09440 -0.01248 0.00000 -0.02272 -0.02262 2.07178 A9 2.09440 -0.01248 0.00000 -0.02272 -0.02262 2.07178 A10 2.09440 0.00513 0.00000 0.00327 0.00318 2.09757 A11 2.09439 -0.00592 0.00000 -0.01278 -0.01273 2.08166 A12 2.09440 0.00079 0.00000 0.00951 0.00956 2.10395 A13 2.09440 -0.00524 0.00000 -0.02517 -0.02522 2.06918 A14 2.09440 -0.00766 0.00000 -0.00997 -0.00987 2.08452 A15 2.09439 0.01290 0.00000 0.03514 0.03509 2.12949 A16 2.09439 -0.01989 0.00000 -0.03204 -0.03184 2.06256 A17 2.09440 0.00995 0.00000 0.01602 0.01592 2.11031 A18 2.09440 0.00995 0.00000 0.01602 0.01592 2.11031 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 0.116817 0.000015 NO RMS Force 0.025995 0.000010 NO Maximum Displacement 0.230416 0.000060 NO RMS Displacement 0.062279 0.000040 NO Predicted change in Energy=-3.800353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.277339 0.720075 2 6 0 0.000000 -1.241623 -0.664325 3 6 0 0.000000 0.000000 -1.344209 4 6 0 0.000000 1.241623 -0.664325 5 6 0 0.000000 1.277339 0.720075 6 1 0 0.000000 0.000000 2.638676 7 1 0 0.000000 -2.246810 1.215694 8 1 0 0.000000 -2.163868 -1.241178 9 1 0 0.000000 0.000000 -2.431228 10 1 0 0.000000 2.163868 -1.241178 11 1 0 0.000000 2.246810 1.215694 12 5 0 0.000000 0.000000 1.484913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384860 0.000000 3 C 2.427522 1.415581 0.000000 4 C 2.874322 2.483245 1.415581 0.000000 5 C 2.554677 2.874322 2.427522 1.384860 0.000000 6 H 2.304913 3.528659 3.982884 3.528659 2.304913 7 H 1.088813 2.131871 3.406062 3.962781 3.558829 8 H 2.152312 1.087794 2.166319 3.454001 3.960861 9 H 3.400339 2.159531 1.087020 2.159531 3.400339 10 H 3.960861 3.454001 2.166319 1.087794 2.152312 11 H 3.558829 3.962781 3.406062 2.131871 1.088813 12 B 1.488815 2.482105 2.829121 2.482105 1.488815 6 7 8 9 10 6 H 0.000000 7 H 2.659517 0.000000 8 H 4.442476 2.458272 0.000000 9 H 5.069904 4.283480 2.469523 0.000000 10 H 4.442476 5.048792 4.327736 2.469523 0.000000 11 H 2.659517 4.493621 5.048792 4.283480 2.458272 12 B 1.153763 2.262882 3.480502 3.916141 3.480502 11 12 11 H 0.000000 12 B 2.262882 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 1.277339 -0.715568 2 6 0 0.000000 1.241623 0.668832 3 6 0 0.000000 0.000000 1.348716 4 6 0 0.000000 -1.241623 0.668832 5 6 0 0.000000 -1.277339 -0.715568 6 1 0 0.000000 0.000000 -2.634168 7 1 0 0.000000 2.246810 -1.211187 8 1 0 0.000000 2.163868 1.245685 9 1 0 0.000000 0.000000 2.435736 10 1 0 0.000000 -2.163868 1.245685 11 1 0 0.000000 -2.246810 -1.211187 12 5 0 0.000000 0.000000 -1.480405 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7420172 5.2769776 2.7498421 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 189.6643260222 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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 = 0.7750 S= 0.5124 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.950457643 A.U. after 15 cycles NFock= 15 Conv=0.26D-08 -V/T= 2.0087 = 0.0000 = 0.0000 = 0.5000 = 0.7756 S= 0.5127 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7756, 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 -0.028214965 -0.024666687 2 6 0.000000000 -0.006165342 0.010892350 3 6 0.000000000 0.000000000 -0.004629271 4 6 0.000000000 0.006165342 0.010892350 5 6 0.000000000 0.028214965 -0.024666687 6 1 0.000000000 0.000000000 0.023011257 7 1 0.000000000 -0.001523225 -0.002417274 8 1 0.000000000 0.001200689 -0.002554681 9 1 0.000000000 0.000000000 -0.000601737 10 1 0.000000000 -0.001200689 -0.002554681 11 1 0.000000000 0.001523225 -0.002417274 12 5 0.000000000 0.000000000 0.019712337 ------------------------------------------------------------------- Cartesian Forces: Max 0.028214965 RMS 0.010664737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036245077 RMS 0.008134626 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= -3.59D-02 DEPred=-3.80D-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 --- 0.02137 0.02137 0.02137 0.02137 0.02244 Eigenvalues --- 0.02388 0.02436 0.02552 0.02666 0.15932 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16114 Eigenvalues --- 0.21936 0.22000 0.22101 0.35200 0.35238 Eigenvalues --- 0.35238 0.35238 0.35238 0.35528 0.41350 Eigenvalues --- 0.42232 0.46155 0.46233 0.46233 0.48503 RFO step: Lambda=-9.14517352D-04 EMin= 2.13718097D-02 Quartic linear search produced a step of 0.63485. Iteration 1 RMS(Cart)= 0.04469257 RMS(Int)= 0.00068544 Iteration 2 RMS(Cart)= 0.00088347 RMS(Int)= 0.00013105 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00013105 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61701 -0.00571 -0.01377 -0.00358 -0.01736 2.59965 R2 2.05756 0.00026 0.00296 -0.00232 0.00064 2.05820 R3 2.81345 0.03625 0.11094 -0.00011 0.11103 2.92449 R4 2.67506 0.00586 0.02308 -0.01286 0.01002 2.68508 R5 2.05563 0.00034 0.00173 -0.00050 0.00124 2.05687 R6 2.67506 0.00586 0.02308 -0.01286 0.01002 2.68508 R7 2.05417 0.00060 0.00080 0.00183 0.00264 2.05681 R8 2.61701 -0.00571 -0.01377 -0.00358 -0.01736 2.59965 R9 2.05563 0.00034 0.00173 -0.00050 0.00124 2.05687 R10 2.05756 0.00026 0.00296 -0.00232 0.00064 2.05820 R11 2.81345 0.03625 0.11094 -0.00011 0.11103 2.92449 R12 2.18030 0.02301 0.08088 0.01072 0.09159 2.27189 A1 2.06918 -0.00224 -0.01601 -0.01360 -0.02970 2.03948 A2 2.08452 -0.00137 -0.00627 0.00895 0.00288 2.08740 A3 2.12949 0.00362 0.02228 0.00465 0.02683 2.15631 A4 2.09757 0.00325 0.00202 0.00969 0.01150 2.10907 A5 2.10395 0.00126 0.00607 0.01680 0.02297 2.12692 A6 2.08166 -0.00450 -0.00808 -0.02649 -0.03447 2.04719 A7 2.13963 0.00557 0.02872 -0.01534 0.01297 2.15260 A8 2.07178 -0.00279 -0.01436 0.00767 -0.00649 2.06529 A9 2.07178 -0.00279 -0.01436 0.00767 -0.00649 2.06529 A10 2.09757 0.00325 0.00202 0.00969 0.01150 2.10907 A11 2.08166 -0.00450 -0.00808 -0.02649 -0.03447 2.04719 A12 2.10395 0.00126 0.00607 0.01680 0.02297 2.12692 A13 2.06918 -0.00224 -0.01601 -0.01360 -0.02970 2.03948 A14 2.08452 -0.00137 -0.00627 0.00895 0.00288 2.08740 A15 2.12949 0.00362 0.02228 0.00465 0.02683 2.15631 A16 2.06256 -0.00932 -0.02021 -0.02194 -0.04172 2.02084 A17 2.11031 0.00466 0.01011 0.01097 0.02086 2.13117 A18 2.11031 0.00466 0.01011 0.01097 0.02086 2.13117 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 0.036245 0.000015 NO RMS Force 0.008135 0.000010 NO Maximum Displacement 0.190358 0.000060 NO RMS Displacement 0.044522 0.000040 NO Predicted change in Energy=-3.607814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.310878 0.714635 2 6 0 0.000000 -1.250675 -0.659722 3 6 0 0.000000 0.000000 -1.334055 4 6 0 0.000000 1.250675 -0.659722 5 6 0 0.000000 1.310878 0.714635 6 1 0 0.000000 0.000000 2.739409 7 1 0 0.000000 -2.303181 1.163618 8 1 0 0.000000 -2.149071 -1.274220 9 1 0 0.000000 0.000000 -2.422469 10 1 0 0.000000 2.149071 -1.274220 11 1 0 0.000000 2.303181 1.163618 12 5 0 0.000000 0.000000 1.537177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375675 0.000000 3 C 2.432186 1.420885 0.000000 4 C 2.906959 2.501351 1.420885 0.000000 5 C 2.621756 2.906959 2.432186 1.375675 0.000000 6 H 2.412076 3.621916 4.073463 3.621916 2.412076 7 H 1.089152 2.105312 3.397501 3.994304 3.641841 8 H 2.158266 1.088450 2.149904 3.454835 3.990839 9 H 3.399974 2.161358 1.088415 2.161358 3.399974 10 H 3.990839 3.454835 2.149904 1.088450 2.158266 11 H 3.641841 3.994304 3.397501 2.105312 1.089152 12 B 1.547571 2.527954 2.871231 2.527954 1.547571 6 7 8 9 10 6 H 0.000000 7 H 2.790656 0.000000 8 H 4.552771 2.442705 0.000000 9 H 5.161878 4.262003 2.436592 0.000000 10 H 4.552771 5.075983 4.298142 2.436592 0.000000 11 H 2.790656 4.606362 5.075983 4.262003 2.442705 12 B 1.202232 2.333279 3.538709 3.959646 3.538709 11 12 11 H 0.000000 12 B 2.333279 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 1.310878 -0.703995 2 6 0 0.000000 1.250675 0.670362 3 6 0 0.000000 0.000000 1.344695 4 6 0 0.000000 -1.250675 0.670362 5 6 0 0.000000 -1.310878 -0.703995 6 1 0 0.000000 0.000000 -2.728768 7 1 0 0.000000 2.303181 -1.152978 8 1 0 0.000000 2.149071 1.284861 9 1 0 0.000000 0.000000 2.433110 10 1 0 0.000000 -2.149071 1.284861 11 1 0 0.000000 -2.303181 -1.152978 12 5 0 0.000000 0.000000 -1.526537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6478435 5.1160136 2.6843950 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 187.7760767028 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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 = 0.7755 S= 0.5127 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.955998065 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -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 -0.002954404 -0.001065544 2 6 0.000000000 0.002762410 -0.001233333 3 6 0.000000000 0.000000000 -0.001496119 4 6 0.000000000 -0.002762410 -0.001233333 5 6 0.000000000 0.002954404 -0.001065544 6 1 0.000000000 0.000000000 -0.003142182 7 1 0.000000000 0.000601985 0.001431460 8 1 0.000000000 -0.000502946 0.000580714 9 1 0.000000000 0.000000000 0.000340452 10 1 0.000000000 0.000502946 0.000580714 11 1 0.000000000 -0.000601985 0.001431460 12 5 0.000000000 0.000000000 0.004871255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004871255 RMS 0.001490636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003142182 RMS 0.000775779 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= -5.54D-03 DEPred=-3.61D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 8.4853D-01 6.2670D-01 Trust test= 1.54D+00 RLast= 2.09D-01 DXMaxT set to 6.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02243 Eigenvalues --- 0.02398 0.02445 0.02544 0.02666 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16111 Eigenvalues --- 0.21807 0.22000 0.22070 0.31422 0.35238 Eigenvalues --- 0.35238 0.35238 0.35241 0.35247 0.37250 Eigenvalues --- 0.42318 0.44885 0.46233 0.46233 0.46335 RFO step: Lambda=-1.26694930D-04 EMin= 2.13718097D-02 Quartic linear search produced a step of -0.03403. Iteration 1 RMS(Cart)= 0.00415392 RMS(Int)= 0.00001775 Iteration 2 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 ClnCor: largest displacement from symmetrization is 8.93D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59965 0.00131 0.00059 0.00220 0.00279 2.60244 R2 2.05820 0.00004 -0.00002 0.00014 0.00012 2.05832 R3 2.92449 0.00096 -0.00378 0.00559 0.00181 2.92629 R4 2.68508 -0.00016 -0.00034 -0.00003 -0.00037 2.68472 R5 2.05687 0.00009 -0.00004 0.00028 0.00024 2.05711 R6 2.68508 -0.00016 -0.00034 -0.00003 -0.00037 2.68472 R7 2.05681 -0.00034 -0.00009 -0.00086 -0.00095 2.05585 R8 2.59965 0.00131 0.00059 0.00220 0.00279 2.60244 R9 2.05687 0.00009 -0.00004 0.00028 0.00024 2.05711 R10 2.05820 0.00004 -0.00002 0.00014 0.00012 2.05832 R11 2.92449 0.00096 -0.00378 0.00559 0.00181 2.92629 R12 2.27189 -0.00314 -0.00312 -0.00592 -0.00903 2.26286 A1 2.03948 0.00181 0.00101 0.00984 0.01085 2.05033 A2 2.08740 -0.00042 -0.00010 -0.00163 -0.00174 2.08566 A3 2.15631 -0.00139 -0.00091 -0.00820 -0.00911 2.14720 A4 2.10907 0.00096 -0.00039 0.00429 0.00391 2.11297 A5 2.12692 -0.00126 -0.00078 -0.00626 -0.00704 2.11988 A6 2.04719 0.00031 0.00117 0.00196 0.00313 2.05033 A7 2.15260 -0.00089 -0.00044 -0.00391 -0.00434 2.14826 A8 2.06529 0.00045 0.00022 0.00196 0.00217 2.06746 A9 2.06529 0.00045 0.00022 0.00196 0.00217 2.06746 A10 2.10907 0.00096 -0.00039 0.00429 0.00391 2.11297 A11 2.04719 0.00031 0.00117 0.00196 0.00313 2.05033 A12 2.12692 -0.00126 -0.00078 -0.00626 -0.00704 2.11988 A13 2.03948 0.00181 0.00101 0.00984 0.01085 2.05033 A14 2.08740 -0.00042 -0.00010 -0.00163 -0.00174 2.08566 A15 2.15631 -0.00139 -0.00091 -0.00820 -0.00911 2.14720 A16 2.02084 -0.00018 0.00142 -0.00140 0.00001 2.02085 A17 2.13117 0.00009 -0.00071 0.00070 0.00000 2.13117 A18 2.13117 0.00009 -0.00071 0.00070 0.00000 2.13117 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 0.003142 0.000015 NO RMS Force 0.000776 0.000010 NO Maximum Displacement 0.015411 0.000060 NO RMS Displacement 0.004153 0.000040 NO Predicted change in Energy=-6.818534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.311690 0.713734 2 6 0 0.000000 -1.249037 -0.661989 3 6 0 0.000000 0.000000 -1.338945 4 6 0 0.000000 1.249037 -0.661989 5 6 0 0.000000 1.311690 0.713734 6 1 0 0.000000 0.000000 2.734232 7 1 0 0.000000 -2.299917 1.171774 8 1 0 0.000000 -2.150784 -1.271782 9 1 0 0.000000 0.000000 -2.426855 10 1 0 0.000000 2.150784 -1.271782 11 1 0 0.000000 2.299917 1.171774 12 5 0 0.000000 0.000000 1.536780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377149 0.000000 3 C 2.435985 1.420691 0.000000 4 C 2.906877 2.498073 1.420691 0.000000 5 C 2.623379 2.906877 2.435985 1.377149 0.000000 6 H 2.408929 3.618620 4.073177 3.618620 2.408929 7 H 1.089217 2.113536 3.404897 3.994716 3.640536 8 H 2.155541 1.088576 2.151833 3.454074 3.991366 9 H 3.403503 2.162139 1.087910 2.162139 3.403503 10 H 3.991366 3.454074 2.151833 1.088576 2.155541 11 H 3.640536 3.994716 3.404897 2.113536 1.089217 12 B 1.548526 2.528770 2.875725 2.528770 1.548526 6 7 8 9 10 6 H 0.000000 7 H 2.780448 0.000000 8 H 4.546870 2.448103 0.000000 9 H 5.161087 4.270801 2.441325 0.000000 10 H 4.546870 5.077372 4.301569 2.441325 0.000000 11 H 2.780448 4.599834 5.077372 4.270801 2.448103 12 B 1.197452 2.328701 3.537499 3.963635 3.537499 11 12 11 H 0.000000 12 B 2.328701 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 1.311690 -0.704502 2 6 0 0.000000 1.249037 0.671222 3 6 0 0.000000 0.000000 1.348177 4 6 0 0.000000 -1.249037 0.671222 5 6 0 0.000000 -1.311690 -0.704502 6 1 0 0.000000 0.000000 -2.724999 7 1 0 0.000000 2.299917 -1.162541 8 1 0 0.000000 2.150784 1.281015 9 1 0 0.000000 0.000000 2.436088 10 1 0 0.000000 -2.150784 1.281015 11 1 0 0.000000 -2.299917 -1.162541 12 5 0 0.000000 0.000000 -1.527548 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6345737 5.1192610 2.6822854 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 187.7070191441 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956080958 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -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 -0.001005701 -0.001216522 2 6 0.000000000 0.000662173 0.000156651 3 6 0.000000000 0.000000000 0.000211389 4 6 0.000000000 -0.000662173 0.000156651 5 6 0.000000000 0.001005701 -0.001216522 6 1 0.000000000 0.000000000 -0.000966638 7 1 0.000000000 0.000237477 0.000242427 8 1 0.000000000 -0.000180764 0.000091975 9 1 0.000000000 0.000000000 0.000145175 10 1 0.000000000 0.000180764 0.000091975 11 1 0.000000000 -0.000237477 0.000242427 12 5 0.000000000 0.000000000 0.002061010 ------------------------------------------------------------------- Cartesian Forces: Max 0.002061010 RMS 0.000564438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966638 RMS 0.000243010 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= -8.29D-05 DEPred=-6.82D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 1.0540D+00 7.8820D-02 Trust test= 1.22D+00 RLast= 2.63D-02 DXMaxT set to 6.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02242 Eigenvalues --- 0.02395 0.02442 0.02545 0.02666 0.13004 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16051 Eigenvalues --- 0.21722 0.22000 0.22343 0.31292 0.33506 Eigenvalues --- 0.35238 0.35238 0.35238 0.35280 0.35331 Eigenvalues --- 0.42312 0.44911 0.46233 0.46233 0.49346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.59124217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24395 -0.24395 Iteration 1 RMS(Cart)= 0.00088881 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.28D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60244 -0.00041 0.00068 -0.00171 -0.00103 2.60141 R2 2.05832 -0.00011 0.00003 -0.00043 -0.00040 2.05793 R3 2.92629 0.00069 0.00044 0.00201 0.00245 2.92874 R4 2.68472 -0.00025 -0.00009 -0.00070 -0.00079 2.68393 R5 2.05711 0.00010 0.00006 0.00031 0.00037 2.05748 R6 2.68472 -0.00025 -0.00009 -0.00070 -0.00079 2.68393 R7 2.05585 -0.00015 -0.00023 -0.00033 -0.00056 2.05529 R8 2.60244 -0.00041 0.00068 -0.00171 -0.00103 2.60141 R9 2.05711 0.00010 0.00006 0.00031 0.00037 2.05748 R10 2.05832 -0.00011 0.00003 -0.00043 -0.00040 2.05793 R11 2.92629 0.00069 0.00044 0.00201 0.00245 2.92874 R12 2.26286 -0.00097 -0.00220 -0.00148 -0.00368 2.25917 A1 2.05033 0.00036 0.00265 0.00056 0.00321 2.05353 A2 2.08566 -0.00007 -0.00042 0.00019 -0.00023 2.08542 A3 2.14720 -0.00029 -0.00222 -0.00075 -0.00297 2.14423 A4 2.11297 0.00014 0.00095 -0.00021 0.00075 2.11372 A5 2.11988 -0.00025 -0.00172 -0.00032 -0.00203 2.11785 A6 2.05033 0.00011 0.00076 0.00052 0.00129 2.05161 A7 2.14826 0.00014 -0.00106 0.00109 0.00003 2.14829 A8 2.06746 -0.00007 0.00053 -0.00054 -0.00001 2.06745 A9 2.06746 -0.00007 0.00053 -0.00054 -0.00001 2.06745 A10 2.11297 0.00014 0.00095 -0.00021 0.00075 2.11372 A11 2.05033 0.00011 0.00076 0.00052 0.00129 2.05161 A12 2.11988 -0.00025 -0.00172 -0.00032 -0.00203 2.11785 A13 2.05033 0.00036 0.00265 0.00056 0.00321 2.05353 A14 2.08566 -0.00007 -0.00042 0.00019 -0.00023 2.08542 A15 2.14720 -0.00029 -0.00222 -0.00075 -0.00297 2.14423 A16 2.02085 -0.00027 0.00000 -0.00105 -0.00105 2.01979 A17 2.13117 0.00013 0.00000 0.00053 0.00053 2.13170 A18 2.13117 0.00013 0.00000 0.00053 0.00053 2.13170 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 0.000967 0.000015 NO RMS Force 0.000243 0.000010 NO Maximum Displacement 0.002935 0.000060 NO RMS Displacement 0.000889 0.000040 NO Predicted change in Energy=-7.241464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312354 0.712749 2 6 0 0.000000 -1.248680 -0.662383 3 6 0 0.000000 0.000000 -1.339122 4 6 0 0.000000 1.248680 -0.662383 5 6 0 0.000000 1.312354 0.712749 6 1 0 0.000000 0.000000 2.732679 7 1 0 0.000000 -2.299269 1.173115 8 1 0 0.000000 -2.151363 -1.271138 9 1 0 0.000000 0.000000 -2.426734 10 1 0 0.000000 2.151363 -1.271138 11 1 0 0.000000 2.299269 1.173115 12 5 0 0.000000 0.000000 1.537175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376606 0.000000 3 C 2.435662 1.420273 0.000000 4 C 2.906868 2.497359 1.420273 0.000000 5 C 2.624708 2.906868 2.435662 1.376606 0.000000 6 H 2.408814 3.617409 4.071800 3.617409 2.408814 7 H 1.089007 2.114897 3.405579 3.994620 3.640845 8 H 2.154006 1.088770 2.152437 3.454109 3.991634 9 H 3.402739 2.161512 1.087612 2.161512 3.402739 10 H 3.991634 3.454109 2.152437 1.088770 2.154006 11 H 3.640845 3.994620 3.405579 2.114897 1.089007 12 B 1.549823 2.529280 2.876297 2.529280 1.549823 6 7 8 9 10 6 H 0.000000 7 H 2.778286 0.000000 8 H 4.545207 2.448723 0.000000 9 H 5.159413 4.271481 2.442082 0.000000 10 H 4.545207 5.077646 4.302726 2.442082 0.000000 11 H 2.778286 4.598537 5.077646 4.271481 2.448723 12 B 1.195503 2.327912 3.537652 3.963909 3.537652 11 12 11 H 0.000000 12 B 2.327912 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 1.312354 -0.703836 2 6 0 0.000000 1.248680 0.671296 3 6 0 0.000000 0.000000 1.348035 4 6 0 0.000000 -1.248680 0.671296 5 6 0 0.000000 -1.312354 -0.703836 6 1 0 0.000000 0.000000 -2.723765 7 1 0 0.000000 2.299269 -1.164202 8 1 0 0.000000 2.151363 1.280051 9 1 0 0.000000 0.000000 2.435647 10 1 0 0.000000 -2.151363 1.280051 11 1 0 0.000000 -2.299269 -1.164202 12 5 0 0.000000 0.000000 -1.528262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349917 5.1182521 2.6821031 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 187.7118903336 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088593 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -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 -0.000033439 -0.000093888 2 6 0.000000000 -0.000070326 -0.000043570 3 6 0.000000000 0.000000000 0.000113188 4 6 0.000000000 0.000070326 -0.000043570 5 6 0.000000000 0.000033439 -0.000093888 6 1 0.000000000 0.000000000 -0.000101895 7 1 0.000000000 -0.000012147 0.000002818 8 1 0.000000000 0.000023976 -0.000032156 9 1 0.000000000 0.000000000 -0.000048133 10 1 0.000000000 -0.000023976 -0.000032156 11 1 0.000000000 0.000012147 0.000002818 12 5 0.000000000 0.000000000 0.000370431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370431 RMS 0.000074501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149316 RMS 0.000041129 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= -7.63D-06 DEPred=-7.24D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-03 DXNew= 1.0540D+00 2.7247D-02 Trust test= 1.05D+00 RLast= 9.08D-03 DXMaxT set to 6.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02242 Eigenvalues --- 0.02394 0.02441 0.02545 0.02666 0.13252 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16172 Eigenvalues --- 0.21467 0.22000 0.22944 0.30307 0.31480 Eigenvalues --- 0.35238 0.35238 0.35250 0.35279 0.35391 Eigenvalues --- 0.42312 0.44959 0.46233 0.46233 0.49871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.76903777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09474 -0.11364 0.01891 Iteration 1 RMS(Cart)= 0.00018805 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.40D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60141 0.00004 -0.00015 0.00023 0.00008 2.60149 R2 2.05793 0.00001 -0.00004 0.00007 0.00003 2.05796 R3 2.92874 0.00015 0.00020 0.00035 0.00054 2.92928 R4 2.68393 -0.00002 -0.00007 0.00000 -0.00007 2.68386 R5 2.05748 0.00000 0.00003 -0.00003 0.00000 2.05748 R6 2.68393 -0.00002 -0.00007 0.00000 -0.00007 2.68386 R7 2.05529 0.00005 -0.00004 0.00017 0.00013 2.05542 R8 2.60141 0.00004 -0.00015 0.00023 0.00008 2.60149 R9 2.05748 0.00000 0.00003 -0.00003 0.00000 2.05748 R10 2.05793 0.00001 -0.00004 0.00007 0.00003 2.05796 R11 2.92874 0.00015 0.00020 0.00035 0.00054 2.92928 R12 2.25917 -0.00010 -0.00018 -0.00019 -0.00037 2.25880 A1 2.05353 -0.00002 0.00010 -0.00011 -0.00001 2.05352 A2 2.08542 0.00004 0.00001 0.00019 0.00020 2.08563 A3 2.14423 -0.00002 -0.00011 -0.00008 -0.00019 2.14404 A4 2.11372 -0.00002 0.00000 -0.00007 -0.00008 2.11364 A5 2.11785 0.00005 -0.00006 0.00034 0.00028 2.11813 A6 2.05161 -0.00003 0.00006 -0.00026 -0.00020 2.05141 A7 2.14829 0.00006 0.00008 0.00011 0.00019 2.14848 A8 2.06745 -0.00003 -0.00004 -0.00005 -0.00010 2.06735 A9 2.06745 -0.00003 -0.00004 -0.00005 -0.00010 2.06735 A10 2.11372 -0.00002 0.00000 -0.00007 -0.00008 2.11364 A11 2.05161 -0.00003 0.00006 -0.00026 -0.00020 2.05141 A12 2.11785 0.00005 -0.00006 0.00034 0.00028 2.11813 A13 2.05353 -0.00002 0.00010 -0.00011 -0.00001 2.05352 A14 2.08542 0.00004 0.00001 0.00019 0.00020 2.08563 A15 2.14423 -0.00002 -0.00011 -0.00008 -0.00019 2.14404 A16 2.01979 -0.00009 -0.00010 -0.00034 -0.00044 2.01935 A17 2.13170 0.00005 0.00005 0.00017 0.00022 2.13192 A18 2.13170 0.00005 0.00005 0.00017 0.00022 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 0.000149 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.000829 0.000060 NO RMS Displacement 0.000188 0.000040 NO Predicted change in Energy=-1.742023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312415 0.712744 2 6 0 0.000000 -1.248712 -0.662430 3 6 0 0.000000 0.000000 -1.339030 4 6 0 0.000000 1.248712 -0.662430 5 6 0 0.000000 1.312415 0.712744 6 1 0 0.000000 0.000000 2.732920 7 1 0 0.000000 -2.299358 1.173087 8 1 0 0.000000 -2.151216 -1.271455 9 1 0 0.000000 0.000000 -2.426713 10 1 0 0.000000 2.151216 -1.271455 11 1 0 0.000000 2.299358 1.173087 12 5 0 0.000000 0.000000 1.537614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376648 0.000000 3 C 2.435613 1.420236 0.000000 4 C 2.906970 2.497424 1.420236 0.000000 5 C 2.624830 2.906970 2.435613 1.376648 0.000000 6 H 2.409055 3.617690 4.071951 3.617690 2.409055 7 H 1.089023 2.114942 3.405552 3.994737 3.640991 8 H 2.154212 1.088772 2.152277 3.454045 3.991715 9 H 3.402737 2.161476 1.087683 2.161476 3.402737 10 H 3.991715 3.454045 2.152277 1.088772 2.154212 11 H 3.640991 3.994737 3.405552 2.114942 1.089023 12 B 1.550111 2.529718 2.876644 2.529718 1.550111 6 7 8 9 10 6 H 0.000000 7 H 2.778511 0.000000 8 H 4.545630 2.449027 0.000000 9 H 5.159633 4.271488 2.441793 0.000000 10 H 4.545630 5.077735 4.302432 2.441793 0.000000 11 H 2.778511 4.598715 5.077735 4.271488 2.449027 12 B 1.195306 2.328073 3.538163 3.964327 3.538163 11 12 11 H 0.000000 12 B 2.328073 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 1.312415 -0.703790 2 6 0 0.000000 1.248712 0.671384 3 6 0 0.000000 0.000000 1.347985 4 6 0 0.000000 -1.248712 0.671384 5 6 0 0.000000 -1.312415 -0.703790 6 1 0 0.000000 0.000000 -2.723966 7 1 0 0.000000 2.299358 -1.164133 8 1 0 0.000000 2.151216 1.280409 9 1 0 0.000000 0.000000 2.435667 10 1 0 0.000000 -2.151216 1.280409 11 1 0 0.000000 -2.299358 -1.164133 12 5 0 0.000000 0.000000 -1.528659 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340065 5.1179754 2.6818039 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 187.7033870941 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088794 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -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 0.000020350 -0.000019749 2 6 0.000000000 -0.000034451 0.000002386 3 6 0.000000000 0.000000000 0.000027372 4 6 0.000000000 0.000034451 0.000002386 5 6 0.000000000 -0.000020350 -0.000019749 6 1 0.000000000 0.000000000 -0.000025203 7 1 0.000000000 -0.000009985 -0.000005059 8 1 0.000000000 0.000008786 -0.000000497 9 1 0.000000000 0.000000000 -0.000005510 10 1 0.000000000 -0.000008786 -0.000000497 11 1 0.000000000 0.000009985 -0.000005059 12 5 0.000000000 0.000000000 0.000049179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049179 RMS 0.000015122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025203 RMS 0.000007635 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= -2.01D-07 DEPred=-1.74D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.24D-03 DXMaxT set to 6.27D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02242 Eigenvalues --- 0.02394 0.02441 0.02544 0.02666 0.13647 Eigenvalues --- 0.15878 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19763 0.22000 0.22314 0.28149 0.31995 Eigenvalues --- 0.35190 0.35238 0.35238 0.35271 0.35415 Eigenvalues --- 0.42312 0.44962 0.46233 0.46233 0.51288 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: 1.12252 -0.11294 -0.01741 0.00783 Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.45D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60149 -0.00001 -0.00002 0.00000 -0.00002 2.60146 R2 2.05796 0.00001 0.00000 0.00003 0.00002 2.05798 R3 2.92928 0.00001 0.00008 -0.00002 0.00005 2.92934 R4 2.68386 0.00000 -0.00001 0.00002 0.00000 2.68386 R5 2.05748 -0.00001 0.00000 -0.00002 -0.00002 2.05746 R6 2.68386 0.00000 -0.00001 0.00002 0.00000 2.68386 R7 2.05542 0.00001 0.00002 0.00000 0.00002 2.05544 R8 2.60149 -0.00001 -0.00002 0.00000 -0.00002 2.60146 R9 2.05748 -0.00001 0.00000 -0.00002 -0.00002 2.05746 R10 2.05796 0.00001 0.00000 0.00003 0.00002 2.05798 R11 2.92928 0.00001 0.00008 -0.00002 0.00005 2.92934 R12 2.25880 -0.00003 -0.00001 -0.00008 -0.00009 2.25871 A1 2.05352 -0.00001 -0.00006 -0.00002 -0.00008 2.05344 A2 2.08563 0.00001 0.00004 0.00001 0.00005 2.08568 A3 2.14404 0.00000 0.00002 0.00001 0.00003 2.14406 A4 2.11364 -0.00001 -0.00003 -0.00002 -0.00006 2.11359 A5 2.11813 0.00001 0.00007 0.00000 0.00007 2.11820 A6 2.05141 0.00000 -0.00004 0.00002 -0.00002 2.05140 A7 2.14848 0.00002 0.00006 0.00002 0.00008 2.14856 A8 2.06735 -0.00001 -0.00003 -0.00001 -0.00004 2.06731 A9 2.06735 -0.00001 -0.00003 -0.00001 -0.00004 2.06731 A10 2.11364 -0.00001 -0.00003 -0.00002 -0.00006 2.11359 A11 2.05141 0.00000 -0.00004 0.00002 -0.00002 2.05140 A12 2.11813 0.00001 0.00007 0.00000 0.00007 2.11820 A13 2.05352 -0.00001 -0.00006 -0.00002 -0.00008 2.05344 A14 2.08563 0.00001 0.00004 0.00001 0.00005 2.08568 A15 2.14404 0.00000 0.00002 0.00001 0.00003 2.14406 A16 2.01935 -0.00001 -0.00006 0.00000 -0.00006 2.01929 A17 2.13192 0.00001 0.00003 0.00000 0.00003 2.13195 A18 2.13192 0.00001 0.00003 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 0.000025 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000106 0.000060 NO RMS Displacement 0.000037 0.000040 YES Predicted change in Energy=-6.947688D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.312414 0.712742 2 6 0 0.000000 -1.248739 -0.662420 3 6 0 0.000000 0.000000 -1.338974 4 6 0 0.000000 1.248739 -0.662420 5 6 0 0.000000 1.312414 0.712742 6 1 0 0.000000 0.000000 2.732925 7 1 0 0.000000 -2.299396 1.173032 8 1 0 0.000000 -2.151200 -1.271487 9 1 0 0.000000 0.000000 -2.426668 10 1 0 0.000000 2.151200 -1.271487 11 1 0 0.000000 2.299396 1.173032 12 5 0 0.000000 0.000000 1.537667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376635 0.000000 3 C 2.435564 1.420237 0.000000 4 C 2.906987 2.497477 1.420237 0.000000 5 C 2.624828 2.906987 2.435564 1.376635 0.000000 6 H 2.409060 3.617695 4.071899 3.617695 2.409060 7 H 1.089036 2.114891 3.405495 3.994764 3.641021 8 H 2.154234 1.088760 2.152258 3.454062 3.991715 9 H 3.402694 2.161462 1.087694 2.161462 3.402694 10 H 3.991715 3.454062 2.152258 1.088760 2.154234 11 H 3.641021 3.994764 3.405495 2.114891 1.089036 12 B 1.550139 2.529769 2.876641 2.529769 1.550139 6 7 8 9 10 6 H 0.000000 7 H 2.778576 0.000000 8 H 4.545655 2.449007 0.000000 9 H 5.159593 4.271424 2.441742 0.000000 10 H 4.545655 5.077743 4.302400 2.441742 0.000000 11 H 2.778576 4.598791 5.077743 4.271424 2.449007 12 B 1.195258 2.328128 3.538220 3.964335 3.538220 11 12 11 H 0.000000 12 B 2.328128 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 -0.703774 2 6 0 0.000000 1.248739 0.671388 3 6 0 0.000000 0.000000 1.347943 4 6 0 0.000000 -1.248739 0.671388 5 6 0 0.000000 -1.312414 -0.703774 6 1 0 0.000000 0.000000 -2.723957 7 1 0 0.000000 2.299396 -1.164064 8 1 0 0.000000 2.151200 1.280455 9 1 0 0.000000 0.000000 2.435636 10 1 0 0.000000 -2.151200 1.280455 11 1 0 0.000000 -2.299396 -1.164064 12 5 0 0.000000 0.000000 -1.528698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340542 5.1178850 2.6817899 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 187.7031798139 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: "\\icnas3.cc.ic.ac.uk\el1612\Desktop\Year 3 Labs\INORG COMP\Boratabenzene\ELC_BORATABENZENE_OPT_631GDP_SYMM.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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB3LYP) = -218.956088801 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -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 0.000004688 0.000001782 2 6 0.000000000 -0.000003280 0.000000125 3 6 0.000000000 0.000000000 -0.000001037 4 6 0.000000000 0.000003280 0.000000125 5 6 0.000000000 -0.000004688 0.000001782 6 1 0.000000000 0.000000000 -0.000005189 7 1 0.000000000 -0.000000859 -0.000000790 8 1 0.000000000 0.000000675 0.000000250 9 1 0.000000000 0.000000000 -0.000000073 10 1 0.000000000 -0.000000675 0.000000250 11 1 0.000000000 0.000000859 -0.000000790 12 5 0.000000000 0.000000000 0.000003563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005189 RMS 0.000001798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005189 RMS 0.000000997 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= -7.39D-09 DEPred=-6.95D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.62D-04 DXMaxT set to 6.27D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.02137 0.02137 0.02137 0.02137 0.02242 Eigenvalues --- 0.02394 0.02441 0.02544 0.02666 0.13043 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.18940 0.21973 0.22000 0.28080 0.31078 Eigenvalues --- 0.35152 0.35238 0.35238 0.35279 0.35424 Eigenvalues --- 0.42312 0.44944 0.46233 0.46233 0.52035 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: 1.20776 -0.22941 0.01845 0.00489 -0.00169 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 11. 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 0.00001 0.00000 0.00000 2.05798 R3 2.92934 0.00000 -0.00001 0.00000 -0.00001 2.92933 R4 2.68386 0.00000 0.00000 0.00000 0.00000 2.68386 R5 2.05746 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 2.05746 R10 2.05798 0.00000 0.00001 0.00000 0.00000 2.05798 R11 2.92934 0.00000 -0.00001 0.00000 -0.00001 2.92933 R12 2.25871 -0.00001 -0.00001 -0.00001 -0.00002 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 2.14406 0.00000 0.00000 0.00000 0.00001 2.14407 A4 2.11359 0.00000 -0.00001 0.00000 0.00000 2.11358 A5 2.11820 0.00000 0.00000 0.00000 0.00000 2.11821 A6 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A7 2.14856 0.00000 0.00000 0.00000 0.00000 2.14856 A8 2.06731 0.00000 0.00000 0.00000 0.00000 2.06732 A9 2.06731 0.00000 0.00000 0.00000 0.00000 2.06732 A10 2.11359 0.00000 -0.00001 0.00000 0.00000 2.11358 A11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 A12 2.11820 0.00000 0.00000 0.00000 0.00000 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 2.14406 0.00000 0.00000 0.00000 0.00001 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 0.000005 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.073755D-10 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(1,7) 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(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4202 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0877 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3766 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,11) 1.089 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5501 -DE/DX = 0.0 ! ! R12 R(6,12) 1.1953 -DE/DX = 0.0 ! ! A1 A(2,1,7) 117.6537 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.5005 -DE/DX = 0.0 ! ! A3 A(7,1,12) 122.8458 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.0995 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3641 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.5364 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.1032 -DE/DX = 0.0 ! ! A8 A(2,3,9) 118.4484 -DE/DX = 0.0 ! ! A9 A(4,3,9) 118.4484 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0995 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.5364 -DE/DX = 0.0 ! ! A12 A(5,4,10) 121.3641 -DE/DX = 0.0 ! ! A13 A(4,5,11) 117.6537 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.5005 -DE/DX = 0.0 ! ! A15 A(11,5,12) 122.8458 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.6967 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.1516 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.1516 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,12,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,12,6) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,12,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,12,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 180.0 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,12) 0.0 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D20 D(10,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(4,5,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,12,6) 180.0 -DE/DX = 0.0 ! ! D23 D(11,5,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,5,12,6) 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 0.712742 2 6 0 0.000000 -1.248739 -0.662420 3 6 0 0.000000 0.000000 -1.338974 4 6 0 0.000000 1.248739 -0.662420 5 6 0 0.000000 1.312414 0.712742 6 1 0 0.000000 0.000000 2.732925 7 1 0 0.000000 -2.299396 1.173032 8 1 0 0.000000 -2.151200 -1.271487 9 1 0 0.000000 0.000000 -2.426668 10 1 0 0.000000 2.151200 -1.271487 11 1 0 0.000000 2.299396 1.173032 12 5 0 0.000000 0.000000 1.537667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376635 0.000000 3 C 2.435564 1.420237 0.000000 4 C 2.906987 2.497477 1.420237 0.000000 5 C 2.624828 2.906987 2.435564 1.376635 0.000000 6 H 2.409060 3.617695 4.071899 3.617695 2.409060 7 H 1.089036 2.114891 3.405495 3.994764 3.641021 8 H 2.154234 1.088760 2.152258 3.454062 3.991715 9 H 3.402694 2.161462 1.087694 2.161462 3.402694 10 H 3.991715 3.454062 2.152258 1.088760 2.154234 11 H 3.641021 3.994764 3.405495 2.114891 1.089036 12 B 1.550139 2.529769 2.876641 2.529769 1.550139 6 7 8 9 10 6 H 0.000000 7 H 2.778576 0.000000 8 H 4.545655 2.449007 0.000000 9 H 5.159593 4.271424 2.441742 0.000000 10 H 4.545655 5.077743 4.302400 2.441742 0.000000 11 H 2.778576 4.598791 5.077743 4.271424 2.449007 12 B 1.195258 2.328128 3.538220 3.964335 3.538220 11 12 11 H 0.000000 12 B 2.328128 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 -0.703774 2 6 0 0.000000 1.248739 0.671388 3 6 0 0.000000 0.000000 1.347943 4 6 0 0.000000 -1.248739 0.671388 5 6 0 0.000000 -1.312414 -0.703774 6 1 0 0.000000 0.000000 -2.723957 7 1 0 0.000000 2.299396 -1.164064 8 1 0 0.000000 2.151200 1.280455 9 1 0 0.000000 0.000000 2.435636 10 1 0 0.000000 -2.151200 1.280455 11 1 0 0.000000 -2.299396 -1.164064 12 5 0 0.000000 0.000000 -1.528698 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6340542 5.1178850 2.6817899 ********************************************************************** 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 -10.19738 -10.17896 -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 0.41178 Alpha virt. eigenvalues -- 0.45788 0.47777 0.53592 0.54620 0.56882 Alpha virt. eigenvalues -- 0.57841 0.58177 0.59145 0.60582 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 1.61460 1.79245 1.83719 Alpha virt. eigenvalues -- 1.83845 1.86173 1.89258 1.89891 1.93395 Alpha virt. eigenvalues -- 1.96684 1.98084 2.06677 2.11299 2.23044 Alpha virt. eigenvalues -- 2.25432 2.28802 2.29353 2.32864 2.33659 Alpha virt. eigenvalues -- 2.38648 2.39367 2.40347 2.44227 2.45781 Alpha virt. eigenvalues -- 2.47721 2.51694 2.54608 2.55881 2.60217 Alpha virt. eigenvalues -- 2.66970 2.70903 2.71217 2.92323 2.98892 Alpha virt. eigenvalues -- 3.02705 3.13432 3.23112 3.23402 3.29944 Alpha virt. eigenvalues -- 3.40012 3.48288 3.62565 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 0.17380 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 0.98750 1.05632 Beta virt. eigenvalues -- 1.07874 1.08393 1.17194 1.18440 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 1.86826 1.90148 1.90227 Beta virt. eigenvalues -- 1.94587 1.97393 1.98630 2.06813 2.13203 Beta virt. eigenvalues -- 2.23898 2.25942 2.29431 2.29695 2.33195 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 2.92417 Beta virt. eigenvalues -- 2.99158 3.02958 3.13530 3.23149 3.23481 Beta virt. eigenvalues -- 3.30081 3.40288 3.48366 3.63253 3.84581 Beta virt. eigenvalues -- 4.15538 4.20616 4.37193 4.46273 4.72517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867532 0.577943 -0.034459 -0.023657 -0.022289 -0.024619 2 C 0.577943 4.820705 0.487921 -0.048171 -0.023657 0.001232 3 C -0.034459 0.487921 4.937041 0.487921 -0.034459 0.001036 4 C -0.023657 -0.048171 0.487921 4.820705 0.577943 0.001232 5 C -0.022289 -0.023657 -0.034459 0.577943 4.867532 -0.024619 6 H -0.024619 0.001232 0.001036 0.001232 -0.024619 0.753075 7 H 0.356870 -0.034575 0.006687 0.000410 0.002431 -0.001679 8 H -0.041895 0.365579 -0.053777 0.005163 -0.000034 -0.000127 9 H 0.005097 -0.042434 0.367103 -0.042434 0.005097 0.000007 10 H -0.000034 0.005163 -0.053777 0.365579 -0.041895 -0.000127 11 H 0.002431 0.000410 0.006687 -0.034575 0.356870 -0.001679 12 B 0.472383 -0.025893 -0.055578 -0.025893 0.472383 0.374427 7 8 9 10 11 12 1 C 0.356870 -0.041895 0.005097 -0.000034 0.002431 0.472383 2 C -0.034575 0.365579 -0.042434 0.005163 0.000410 -0.025893 3 C 0.006687 -0.053777 0.367103 -0.053777 0.006687 -0.055578 4 C 0.000410 0.005163 -0.042434 0.365579 -0.034575 -0.025893 5 C 0.002431 -0.000034 0.005097 -0.041895 0.356870 0.472383 6 H -0.001679 -0.000127 0.000007 -0.000127 -0.001679 0.374427 7 H 0.642297 -0.010419 -0.000199 0.000011 -0.000077 -0.044261 8 H -0.010419 0.647740 -0.006603 -0.000146 0.000011 0.006723 9 H -0.000199 -0.006603 0.622400 -0.006603 -0.000199 0.000522 10 H 0.000011 -0.000146 -0.006603 0.647740 -0.010419 0.006723 11 H -0.000077 0.000011 -0.000199 -0.010419 0.642297 -0.044261 12 B -0.044261 0.006723 0.000522 0.006723 -0.044261 3.721980 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.290112 -0.018659 -0.014043 -0.000524 -0.000576 -0.000568 2 C -0.018659 -0.157561 0.013542 0.000516 -0.000524 0.000023 3 C -0.014043 0.013542 0.510807 0.013542 -0.014043 -0.000037 4 C -0.000524 0.000516 0.013542 -0.157561 -0.018659 0.000023 5 C -0.000576 -0.000524 -0.014043 -0.018659 0.290112 -0.000568 6 H -0.000568 0.000023 -0.000037 0.000023 -0.000568 -0.018278 7 H 0.002366 0.000577 -0.000023 -0.000068 0.000072 0.000060 8 H -0.000061 0.001388 -0.000468 0.000033 -0.000047 0.000003 9 H -0.000090 0.000448 0.002282 0.000448 -0.000090 0.000000 10 H -0.000047 0.000033 -0.000468 0.001388 -0.000061 0.000003 11 H 0.000072 -0.000068 -0.000023 0.000577 0.002366 0.000060 12 B 0.049627 -0.004846 -0.010750 -0.004846 0.049627 0.005434 7 8 9 10 11 12 1 C 0.002366 -0.000061 -0.000090 -0.000047 0.000072 0.049627 2 C 0.000577 0.001388 0.000448 0.000033 -0.000068 -0.004846 3 C -0.000023 -0.000468 0.002282 -0.000468 -0.000023 -0.010750 4 C -0.000068 0.000033 0.000448 0.001388 0.000577 -0.004846 5 C 0.000072 -0.000047 -0.000090 -0.000061 0.002366 0.049627 6 H 0.000060 0.000003 0.000000 0.000003 0.000060 0.005434 7 H -0.017993 0.000331 0.000006 -0.000001 0.000003 0.000166 8 H 0.000331 0.003343 0.000173 -0.000001 -0.000001 0.000070 9 H 0.000006 0.000173 -0.026205 0.000173 0.000006 -0.000011 10 H -0.000001 -0.000001 0.000173 0.003343 0.000331 0.000070 11 H 0.000003 -0.000001 0.000006 0.000331 -0.017993 0.000166 12 B 0.000166 0.000070 -0.000011 0.000070 0.000166 0.186206 Mulliken charges and spin densities: 1 2 1 C -0.135305 0.307610 2 C -0.084223 -0.165132 3 C -0.062347 0.500317 4 C -0.084223 -0.165132 5 C -0.135305 0.307610 6 H -0.078159 -0.013844 7 H 0.082503 -0.014504 8 H 0.087784 0.004765 9 H 0.098246 -0.022862 10 H 0.087784 0.004765 11 H 0.082503 -0.014504 12 B 0.140742 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 -0.052802 0.293106 2 C 0.003561 -0.160367 3 C 0.035899 0.477455 4 C 0.003561 -0.160367 5 C -0.052802 0.293106 12 B 0.062583 0.257068 Electronic spatial extent (au): = 480.1406 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= 21.6017 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0833 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.6558 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.3325 YYYY= -301.4026 ZZZZ= -333.6329 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.8342 XXZZ= -61.7133 YYZZ= -100.9497 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877031798139D+02 E-N=-8.815837328156D+02 KE= 2.168019050797D+02 Symmetry A1 KE= 1.344346630396D+02 Symmetry A2 KE= 2.202474209734D+00 Symmetry B1 KE= 2.896104137112D+00 Symmetry B2 KE= 7.726866369326D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.02394 26.91359 9.60344 8.97741 2 C(13) -0.02430 -27.32037 -9.74859 -9.11309 3 C(13) 0.05175 58.17718 20.75906 19.40582 4 C(13) -0.02430 -27.32037 -9.74859 -9.11309 5 C(13) 0.02394 26.91359 9.60344 8.97741 6 H(1) -0.00329 -14.72065 -5.25269 -4.91028 7 H(1) -0.00452 -20.19385 -7.20567 -6.73594 8 H(1) 0.00151 6.76580 2.41421 2.25683 9 H(1) -0.00732 -32.72038 -11.67545 -10.91434 10 H(1) 0.00151 6.76580 2.41421 2.25683 11 H(1) -0.00452 -20.19385 -7.20567 -6.73594 12 B(11) 0.00952 13.65084 4.87096 4.55343 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.297860 -0.142662 -0.155197 2 Atom -0.119616 0.055557 0.064059 3 Atom 0.494666 -0.255823 -0.238843 4 Atom -0.119616 0.055557 0.064059 5 Atom 0.297860 -0.142662 -0.155197 6 Atom -0.003622 -0.012541 0.016163 7 Atom -0.003032 0.020867 -0.017835 8 Atom -0.006474 0.005366 0.001108 9 Atom -0.002127 -0.034385 0.036512 10 Atom -0.006474 0.005366 0.001108 11 Atom -0.003032 0.020867 -0.017835 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 0.000000 7 Atom 0.000000 0.000000 -0.013667 8 Atom 0.000000 0.000000 -0.003987 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.003987 11 Atom 0.000000 0.000000 0.013667 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 13.333 1.0000 0.0000 0.0000 Baa -0.1196 -16.051 -5.728 -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 -32.050 -11.436 -10.691 0.0000 0.0000 1.0000 Bcc 0.4947 66.379 23.686 22.142 1.0000 0.0000 0.0000 Baa -0.1196 -16.051 -5.728 -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 13.333 1.0000 0.0000 0.0000 Baa -0.0125 -6.691 -2.388 -2.232 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0036 -1.932 -0.690 -0.645 1.0000 0.0000 0.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 0.0000 1.0000 Baa -0.0222 -11.831 -4.222 -3.946 0.0000 0.3026 0.9531 7 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 8 H(1) Bbb -0.0013 -0.685 -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 9 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 10 H(1) Bbb -0.0013 -0.685 -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 11 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 -0.0673 -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-288|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(2)|EL1612 |10-Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||optimisation boratabenzene symm||0,2|C,0.,-1.3124141 407,0.7127419145|C,0.,-1.2487385762,-0.6624198436|C,0.,0.,-1.338974222 4|C,0.,1.2487385762,-0.6624198436|C,0.,1.3124141407,0.7127419145|H,0., 0.,2.7329251521|H,0.,-2.2993957091,1.1730320244|H,0.,-2.151200081,-1.2 714865697|H,0.,0.,-2.4266681285|H,0.,2.151200081,-1.2714865697|H,0.,2. 2993957091,1.1730320244|B,0.,0.,1.5376667475||Version=EM64W-G09RevD.01 |State=2-B1|HF=-218.9560888|S2=0.775691|S2-1=0.|S2A=0.750396|RMSD=9.79 3e-009|RMSF=1.798e-006|Dipole=0.,0.,-0.6816163|Quadrupole=-1.7517659,2 .0412857,-0.2895197,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 15:29:52 2015.