Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2928. 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_CHARGE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafin e ---------------------------------------------------------------------- 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=-5,116=2/1,2,3; 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=-5,116=2/1,2,3; 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 = -1 Multiplicity = 1 C 0. 1.31241 -0.70377 C 0. 1.24874 0.67139 C 0. 0. 1.34794 C 0. -1.24874 0.67139 C 0. -1.31241 -0.70377 H 0. 0. -2.72396 H 0. 2.2994 -1.16406 H 0. 2.1512 1.28046 H 0. 0. 2.43564 H 0. -2.1512 1.28046 H 0. -2.2994 -1.16406 B 0. 0. -1.5287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3766 estimate D2E/DX2 ! ! R2 R(1,7) 1.089 estimate D2E/DX2 ! ! R3 R(1,12) 1.5501 estimate D2E/DX2 ! ! R4 R(2,3) 1.4202 estimate D2E/DX2 ! ! R5 R(2,8) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4202 estimate D2E/DX2 ! ! R7 R(3,9) 1.0877 estimate D2E/DX2 ! ! R8 R(4,5) 1.3766 estimate D2E/DX2 ! ! R9 R(4,10) 1.0888 estimate D2E/DX2 ! ! R10 R(5,11) 1.089 estimate D2E/DX2 ! ! R11 R(5,12) 1.5501 estimate D2E/DX2 ! ! R12 R(6,12) 1.1953 estimate D2E/DX2 ! ! A1 A(2,1,7) 117.6536 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.5005 estimate D2E/DX2 ! ! A3 A(7,1,12) 122.8459 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0995 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3641 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.5363 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.1032 estimate D2E/DX2 ! ! A8 A(2,3,9) 118.4484 estimate D2E/DX2 ! ! A9 A(4,3,9) 118.4484 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.0995 estimate D2E/DX2 ! ! A11 A(3,4,10) 117.5363 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.3641 estimate D2E/DX2 ! ! A13 A(4,5,11) 117.6536 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.5005 estimate D2E/DX2 ! ! A15 A(11,5,12) 122.8459 estimate D2E/DX2 ! ! A16 A(1,12,5) 115.6968 estimate D2E/DX2 ! ! A17 A(1,12,6) 122.1516 estimate D2E/DX2 ! ! A18 A(5,12,6) 122.1516 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 1.312414 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376635 0.000000 3 C 2.435564 1.420238 0.000000 4 C 2.906987 2.497478 1.420238 0.000000 5 C 2.624828 2.906987 2.435564 1.376635 0.000000 6 H 2.409060 3.617695 4.071900 3.617695 2.409060 7 H 1.089036 2.114891 3.405496 3.994765 3.641022 8 H 2.154235 1.088760 2.152258 3.454063 3.991715 9 H 3.402694 2.161462 1.087693 2.161462 3.402694 10 H 3.991715 3.454063 2.152258 1.088760 2.154235 11 H 3.641022 3.994765 3.405496 2.114891 1.089036 12 B 1.550139 2.529768 2.876641 2.529768 1.550139 6 7 8 9 10 6 H 0.000000 7 H 2.778577 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 2.778577 4.598792 5.077743 4.271424 2.449007 12 B 1.195259 2.328128 3.538220 3.964334 3.538220 11 12 11 H 0.000000 12 B 2.328128 0.000000 Stoichiometry C5H6B(1-) 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): 5.6340536 5.1178841 2.6817895 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 21 beta electrons nuclear repulsion energy 187.7031635475 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 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (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) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (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 of the initial guess is 1-A1. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.017066083 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 ********************************************************************** 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) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B1) (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) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (B1) (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 1-A1. Alpha occ. eigenvalues -- -9.98268 -9.98267 -9.97261 -9.94482 -9.94481 Alpha occ. eigenvalues -- -6.48016 -0.60131 -0.52522 -0.45718 -0.36526 Alpha occ. eigenvalues -- -0.32228 -0.28707 -0.21217 -0.21202 -0.18930 Alpha occ. eigenvalues -- -0.16216 -0.12958 -0.09464 -0.07991 -0.03975 Alpha occ. eigenvalues -- 0.01776 Alpha virt. eigenvalues -- 0.21799 0.22795 0.27182 0.31526 0.33959 Alpha virt. eigenvalues -- 0.35316 0.35799 0.36692 0.41283 0.45086 Alpha virt. eigenvalues -- 0.48464 0.51393 0.51496 0.61573 0.62422 Alpha virt. eigenvalues -- 0.68112 0.68392 0.74489 0.76273 0.77588 Alpha virt. eigenvalues -- 0.80019 0.80190 0.80663 0.81759 0.82616 Alpha virt. eigenvalues -- 0.85630 0.86948 0.93556 0.99413 1.01263 Alpha virt. eigenvalues -- 1.01544 1.03894 1.04130 1.05828 1.12114 Alpha virt. eigenvalues -- 1.13574 1.15962 1.19315 1.25825 1.28460 Alpha virt. eigenvalues -- 1.29274 1.38726 1.39771 1.40821 1.50652 Alpha virt. eigenvalues -- 1.56214 1.58139 1.61410 1.61425 1.64179 Alpha virt. eigenvalues -- 1.76719 1.81574 1.84192 2.01462 2.05914 Alpha virt. eigenvalues -- 2.06869 2.08204 2.11418 2.11662 2.16390 Alpha virt. eigenvalues -- 2.18748 2.19528 2.28507 2.35155 2.45173 Alpha virt. eigenvalues -- 2.47293 2.50790 2.51044 2.54013 2.54474 Alpha virt. eigenvalues -- 2.59692 2.59836 2.60621 2.66540 2.66653 Alpha virt. eigenvalues -- 2.68809 2.73463 2.75665 2.78531 2.81908 Alpha virt. eigenvalues -- 2.88445 2.92623 2.92778 3.13928 3.20488 Alpha virt. eigenvalues -- 3.24336 3.34403 3.43477 3.43863 3.51325 Alpha virt. eigenvalues -- 3.61591 3.69177 3.86230 4.06312 4.37963 Alpha virt. eigenvalues -- 4.42581 4.59454 4.68371 4.94616 Beta occ. eigenvalues -- -9.98268 -9.98267 -9.97261 -9.94482 -9.94481 Beta occ. eigenvalues -- -6.48016 -0.60131 -0.52522 -0.45718 -0.36526 Beta occ. eigenvalues -- -0.32228 -0.28707 -0.21217 -0.21202 -0.18930 Beta occ. eigenvalues -- -0.16216 -0.12958 -0.09464 -0.07991 -0.03975 Beta occ. eigenvalues -- 0.01776 Beta virt. eigenvalues -- 0.21799 0.22795 0.27182 0.31526 0.33959 Beta virt. eigenvalues -- 0.35316 0.35799 0.36692 0.41283 0.45086 Beta virt. eigenvalues -- 0.48464 0.51393 0.51496 0.61573 0.62422 Beta virt. eigenvalues -- 0.68112 0.68392 0.74489 0.76273 0.77588 Beta virt. eigenvalues -- 0.80019 0.80190 0.80663 0.81759 0.82616 Beta virt. eigenvalues -- 0.85630 0.86948 0.93556 0.99413 1.01263 Beta virt. eigenvalues -- 1.01544 1.03894 1.04130 1.05828 1.12114 Beta virt. eigenvalues -- 1.13574 1.15962 1.19315 1.25825 1.28460 Beta virt. eigenvalues -- 1.29274 1.38726 1.39771 1.40821 1.50652 Beta virt. eigenvalues -- 1.56214 1.58139 1.61410 1.61425 1.64179 Beta virt. eigenvalues -- 1.76719 1.81574 1.84192 2.01462 2.05914 Beta virt. eigenvalues -- 2.06869 2.08204 2.11418 2.11662 2.16390 Beta virt. eigenvalues -- 2.18748 2.19528 2.28507 2.35155 2.45173 Beta virt. eigenvalues -- 2.47293 2.50790 2.51044 2.54013 2.54474 Beta virt. eigenvalues -- 2.59692 2.59836 2.60621 2.66540 2.66653 Beta virt. eigenvalues -- 2.68809 2.73463 2.75665 2.78531 2.81908 Beta virt. eigenvalues -- 2.88445 2.92623 2.92778 3.13928 3.20488 Beta virt. eigenvalues -- 3.24336 3.34403 3.43477 3.43863 3.51325 Beta virt. eigenvalues -- 3.61591 3.69177 3.86230 4.06312 4.37963 Beta virt. eigenvalues -- 4.42581 4.59454 4.68371 4.94616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834037 0.581994 -0.038970 -0.029040 -0.010363 -0.027034 2 C 0.581994 4.841406 0.526744 -0.037824 -0.029040 0.000806 3 C -0.038970 0.526744 5.009978 0.526744 -0.038970 0.001741 4 C -0.029040 -0.037824 0.526744 4.841406 0.581994 0.000806 5 C -0.010363 -0.029040 -0.038970 0.581994 4.834037 -0.027034 6 H -0.027034 0.000806 0.001741 0.000806 -0.027034 0.947353 7 H 0.311742 -0.045433 0.008898 0.000805 0.002766 -0.001821 8 H -0.056315 0.324384 -0.069258 0.006744 0.000129 -0.000201 9 H 0.006613 -0.054584 0.334279 -0.054584 0.006613 0.000009 10 H 0.000129 0.006744 -0.069258 0.324384 -0.056315 -0.000201 11 H 0.002766 0.000805 0.008898 -0.045433 0.311742 -0.001821 12 B 0.550330 -0.015437 -0.080224 -0.015437 0.550330 0.322034 7 8 9 10 11 12 1 C 0.311742 -0.056315 0.006613 0.000129 0.002766 0.550330 2 C -0.045433 0.324384 -0.054584 0.006744 0.000805 -0.015437 3 C 0.008898 -0.069258 0.334279 -0.069258 0.008898 -0.080224 4 C 0.000805 0.006744 -0.054584 0.324384 -0.045433 -0.015437 5 C 0.002766 0.000129 0.006613 -0.056315 0.311742 0.550330 6 H -0.001821 -0.000201 0.000009 -0.000201 -0.001821 0.322034 7 H 0.839211 -0.016112 -0.000319 0.000018 -0.000127 -0.059171 8 H -0.016112 0.835518 -0.009633 -0.000226 0.000018 0.009145 9 H -0.000319 -0.009633 0.812389 -0.009633 -0.000319 0.000885 10 H 0.000018 -0.000226 -0.009633 0.835518 -0.016112 0.009145 11 H -0.000127 0.000018 -0.000319 -0.016112 0.839211 -0.059171 12 B -0.059171 0.009145 0.000885 0.009145 -0.059171 3.838411 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.125889 0.000000 2 C -0.100565 0.000000 3 C -0.120600 0.000000 4 C -0.100565 0.000000 5 C -0.125889 0.000000 6 H -0.214637 0.000000 7 H -0.040456 0.000000 8 H -0.024194 0.000000 9 H -0.031716 0.000000 10 H -0.024194 0.000000 11 H -0.040456 0.000000 12 B -0.050840 0.000000 Sum of Mulliken charges = -1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.166345 0.000000 2 C -0.124760 0.000000 3 C -0.152315 0.000000 4 C -0.124760 0.000000 5 C -0.166345 0.000000 12 B -0.265476 0.000000 Electronic spatial extent (au): = 502.4334 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6666 Tot= 2.6666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0035 YY= -43.8302 ZZ= -49.6361 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1531 YY= 1.3265 ZZ= -4.4795 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 26.3641 XYY= 0.0000 XXY= 0.0000 XXZ= 2.5335 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.8382 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.2861 YYYY= -375.0837 ZZZZ= -420.8549 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.8420 XXZZ= -72.0568 YYZZ= -125.0767 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877031635475D+02 E-N=-8.908252956899D+02 KE= 2.169206580419D+02 Symmetry A1 KE= 1.340136916568D+02 Symmetry A2 KE= 2.146930097121D+00 Symmetry B1 KE= 3.753378512195D+00 Symmetry B2 KE= 7.700665777578D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 B(11) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 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 -0.020162055 -0.026336114 2 6 0.000000000 -0.020820159 0.014515625 3 6 0.000000000 0.000000000 0.000317088 4 6 0.000000000 0.020820159 0.014515625 5 6 0.000000000 0.020162055 -0.026336114 6 1 0.000000000 0.000000000 -0.009239991 7 1 0.000000000 0.004707548 -0.001346657 8 1 0.000000000 0.003684728 0.003354671 9 1 0.000000000 0.000000000 0.003431581 10 1 0.000000000 -0.003684728 0.003354671 11 1 0.000000000 -0.004707548 -0.001346657 12 5 0.000000000 0.000000000 0.025116273 ------------------------------------------------------------------- Cartesian Forces: Max 0.026336114 RMS 0.010947165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019808311 RMS 0.006496944 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 --- 0.00632 0.00991 0.01358 0.01510 0.01821 Eigenvalues --- 0.01905 0.01980 0.02134 0.02176 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25015 0.27110 Eigenvalues --- 0.27434 0.34924 0.34924 0.34956 0.34956 Eigenvalues --- 0.35081 0.40666 0.41653 0.47063 0.49717 RFO step: Lambda=-6.65494524D-03 EMin= 6.32008595D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02520404 RMS(Int)= 0.00021028 Iteration 2 RMS(Cart)= 0.00023302 RMS(Int)= 0.00004390 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004390 ClnCor: largest displacement from symmetrization is 4.57D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60146 0.01981 0.00000 0.03929 0.03930 2.64076 R2 2.05798 0.00484 0.00000 0.01359 0.01359 2.07157 R3 2.92934 -0.01886 0.00000 -0.06607 -0.06613 2.86320 R4 2.68386 -0.01256 0.00000 -0.02954 -0.02947 2.65439 R5 2.05746 0.00493 0.00000 0.01384 0.01384 2.07130 R6 2.68386 -0.01256 0.00000 -0.02954 -0.02947 2.65439 R7 2.05544 0.00343 0.00000 0.00960 0.00960 2.06504 R8 2.60146 0.01981 0.00000 0.03929 0.03930 2.64076 R9 2.05746 0.00493 0.00000 0.01384 0.01384 2.07130 R10 2.05798 0.00484 0.00000 0.01359 0.01359 2.07157 R11 2.92934 -0.01886 0.00000 -0.06607 -0.06613 2.86320 R12 2.25871 0.00924 0.00000 0.03598 0.03598 2.29469 A1 2.05344 -0.00188 0.00000 -0.00989 -0.00986 2.04359 A2 2.08568 0.00217 0.00000 0.01028 0.01021 2.09589 A3 2.14407 -0.00029 0.00000 -0.00039 -0.00036 2.14371 A4 2.11359 0.00478 0.00000 0.02036 0.02043 2.13401 A5 2.11820 -0.00165 0.00000 -0.00574 -0.00577 2.11243 A6 2.05140 -0.00313 0.00000 -0.01462 -0.01465 2.03674 A7 2.14856 -0.01071 0.00000 -0.04873 -0.04859 2.09996 A8 2.06731 0.00536 0.00000 0.02436 0.02430 2.09161 A9 2.06731 0.00536 0.00000 0.02436 0.02430 2.09161 A10 2.11359 0.00478 0.00000 0.02036 0.02043 2.13401 A11 2.05140 -0.00313 0.00000 -0.01462 -0.01465 2.03674 A12 2.11820 -0.00165 0.00000 -0.00574 -0.00577 2.11243 A13 2.05344 -0.00188 0.00000 -0.00989 -0.00986 2.04359 A14 2.08568 0.00217 0.00000 0.01028 0.01021 2.09589 A15 2.14407 -0.00029 0.00000 -0.00039 -0.00036 2.14371 A16 2.01929 -0.00320 0.00000 -0.01254 -0.01269 2.00660 A17 2.13195 0.00160 0.00000 0.00627 0.00634 2.13829 A18 2.13195 0.00160 0.00000 0.00627 0.00634 2.13829 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 0.019808 0.000015 NO RMS Force 0.006497 0.000010 NO Maximum Displacement 0.065706 0.000060 NO RMS Displacement 0.025131 0.000040 NO Predicted change in Energy=-3.398356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277644 -0.718301 2 6 0 0.000000 1.218406 0.677873 3 6 0 0.000000 0.000000 1.376805 4 6 0 0.000000 -1.218406 0.677873 5 6 0 0.000000 -1.277644 -0.718301 6 1 0 0.000000 0.000000 -2.747023 7 1 0 0.000000 2.273898 -1.175673 8 1 0 0.000000 2.132809 1.282250 9 1 0 0.000000 0.000000 2.469578 10 1 0 0.000000 -2.132809 1.282250 11 1 0 0.000000 -2.273898 -1.175673 12 5 0 0.000000 0.000000 -1.532723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397431 0.000000 3 C 2.453945 1.404642 0.000000 4 C 2.859995 2.436813 1.404642 0.000000 5 C 2.555288 2.859995 2.453945 1.397431 0.000000 6 H 2.397516 3.635165 4.123828 3.635165 2.397516 7 H 1.096226 2.133002 3.418444 3.953711 3.580872 8 H 2.175664 1.096085 2.134904 3.405277 3.953908 9 H 3.434378 2.166730 1.092773 2.166730 3.434378 10 H 3.953908 3.405277 2.134904 1.096085 2.175664 11 H 3.580872 3.953711 3.418444 2.133002 1.096226 12 B 1.515142 2.524134 2.909528 2.524134 1.515142 6 7 8 9 10 6 H 0.000000 7 H 2.764010 0.000000 8 H 4.558937 2.461969 0.000000 9 H 5.216601 4.296332 2.441029 0.000000 10 H 4.558937 5.045835 4.265617 2.441029 0.000000 11 H 2.764010 4.547797 5.045835 4.296332 2.461969 12 B 1.214299 2.301760 3.531706 4.002301 3.531706 11 12 11 H 0.000000 12 B 2.301760 0.000000 Stoichiometry C5H6B(1-) 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 1.277644 -0.719467 2 6 0 0.000000 1.218406 0.676708 3 6 0 0.000000 0.000000 1.375640 4 6 0 0.000000 -1.218406 0.676708 5 6 0 0.000000 -1.277644 -0.719467 6 1 0 0.000000 0.000000 -2.748188 7 1 0 0.000000 2.273898 -1.176839 8 1 0 0.000000 2.132809 1.281085 9 1 0 0.000000 0.000000 2.468413 10 1 0 0.000000 -2.132809 1.281085 11 1 0 0.000000 -2.273898 -1.176839 12 5 0 0.000000 0.000000 -1.533889 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5022986 5.3537956 2.7135157 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 21 beta electrons nuclear repulsion energy 188.4305698880 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_CHARGE.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) (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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020390219 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 -0.001192076 -0.002774551 2 6 0.000000000 0.000666278 0.001675560 3 6 0.000000000 0.000000000 -0.000552929 4 6 0.000000000 -0.000666278 0.001675560 5 6 0.000000000 0.001192076 -0.002774551 6 1 0.000000000 0.000000000 -0.001570652 7 1 0.000000000 0.001173239 0.001685932 8 1 0.000000000 0.001437578 -0.000862497 9 1 0.000000000 0.000000000 -0.000963203 10 1 0.000000000 -0.001437578 -0.000862497 11 1 0.000000000 -0.001173239 0.001685932 12 5 0.000000000 0.000000000 0.003637899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003637899 RMS 0.001244262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002125541 RMS 0.000829849 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.32D-03 DEPred=-3.40D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3711D-01 Trust test= 9.78D-01 RLast= 1.46D-01 DXMaxT set to 4.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.00990 0.01350 0.01503 0.01821 Eigenvalues --- 0.01923 0.01990 0.02137 0.02176 0.15466 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.22000 0.22000 0.22893 0.24619 0.27418 Eigenvalues --- 0.27558 0.34676 0.34924 0.34941 0.34956 Eigenvalues --- 0.35205 0.41536 0.41724 0.46995 0.49907 RFO step: Lambda=-2.01277528D-04 EMin= 6.32008595D-03 Quartic linear search produced a step of -0.00985. Iteration 1 RMS(Cart)= 0.00625327 RMS(Int)= 0.00003360 Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ClnCor: largest displacement from symmetrization is 1.33D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64076 0.00003 -0.00039 0.00165 0.00127 2.64203 R2 2.07157 0.00036 -0.00013 0.00158 0.00144 2.07301 R3 2.86320 -0.00010 0.00065 -0.00319 -0.00254 2.86067 R4 2.65439 0.00096 0.00029 0.00115 0.00144 2.65583 R5 2.07130 0.00072 -0.00014 0.00261 0.00247 2.07377 R6 2.65439 0.00096 0.00029 0.00115 0.00144 2.65583 R7 2.06504 -0.00096 -0.00009 -0.00233 -0.00242 2.06262 R8 2.64076 0.00003 -0.00039 0.00165 0.00127 2.64203 R9 2.07130 0.00072 -0.00014 0.00261 0.00247 2.07377 R10 2.07157 0.00036 -0.00013 0.00158 0.00144 2.07301 R11 2.86320 -0.00010 0.00065 -0.00319 -0.00254 2.86067 R12 2.29469 0.00157 -0.00035 0.00768 0.00732 2.30201 A1 2.04359 -0.00206 0.00010 -0.01311 -0.01301 2.03058 A2 2.09589 -0.00006 -0.00010 -0.00006 -0.00016 2.09573 A3 2.14371 0.00213 0.00000 0.01317 0.01317 2.15688 A4 2.13401 -0.00070 -0.00020 -0.00213 -0.00233 2.13168 A5 2.11243 -0.00121 0.00006 -0.00843 -0.00838 2.10405 A6 2.03674 0.00192 0.00014 0.01056 0.01071 2.04745 A7 2.09996 0.00077 0.00048 0.00190 0.00238 2.10234 A8 2.09161 -0.00039 -0.00024 -0.00095 -0.00119 2.09042 A9 2.09161 -0.00039 -0.00024 -0.00095 -0.00119 2.09042 A10 2.13401 -0.00070 -0.00020 -0.00213 -0.00233 2.13168 A11 2.03674 0.00192 0.00014 0.01056 0.01071 2.04745 A12 2.11243 -0.00121 0.00006 -0.00843 -0.00838 2.10405 A13 2.04359 -0.00206 0.00010 -0.01311 -0.01301 2.03058 A14 2.09589 -0.00006 -0.00010 -0.00006 -0.00016 2.09573 A15 2.14371 0.00213 0.00000 0.01317 0.01317 2.15688 A16 2.00660 0.00076 0.00013 0.00248 0.00261 2.00921 A17 2.13829 -0.00038 -0.00006 -0.00124 -0.00130 2.13699 A18 2.13829 -0.00038 -0.00006 -0.00124 -0.00130 2.13699 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 0.002126 0.000015 NO RMS Force 0.000830 0.000010 NO Maximum Displacement 0.020408 0.000060 NO RMS Displacement 0.006254 0.000040 NO Predicted change in Energy=-1.010513D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277571 -0.719047 2 6 0 0.000000 1.219898 0.677864 3 6 0 0.000000 0.000000 1.375725 4 6 0 0.000000 -1.219898 0.677864 5 6 0 0.000000 -1.277571 -0.719047 6 1 0 0.000000 0.000000 -2.749257 7 1 0 0.000000 2.279882 -1.164874 8 1 0 0.000000 2.141109 1.274223 9 1 0 0.000000 0.000000 2.467216 10 1 0 0.000000 -2.141109 1.274223 11 1 0 0.000000 -2.279882 -1.164874 12 5 0 0.000000 0.000000 -1.531083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398101 0.000000 3 C 2.453621 1.405404 0.000000 4 C 2.861592 2.439795 1.405404 0.000000 5 C 2.555141 2.861592 2.453621 1.398101 0.000000 6 H 2.398737 3.637762 4.124982 3.637762 2.398737 7 H 1.096991 2.125853 3.413576 3.955267 3.585280 8 H 2.172285 1.097394 2.143513 3.413504 3.957334 9 H 3.432850 2.165625 1.091491 2.165625 3.432850 10 H 3.957334 3.413504 2.143513 1.097394 2.172285 11 H 3.585280 3.955267 3.413576 2.125853 1.096991 12 B 1.513800 2.523410 2.906808 2.523410 1.513800 6 7 8 9 10 6 H 0.000000 7 H 2.776352 0.000000 8 H 4.557712 2.443041 0.000000 9 H 5.216473 4.288349 2.451036 0.000000 10 H 4.557712 5.049193 4.282217 2.451036 0.000000 11 H 2.776352 4.559764 5.049193 4.288349 2.443041 12 B 1.218174 2.309106 3.529035 3.998299 3.529035 11 12 11 H 0.000000 12 B 2.309106 0.000000 Stoichiometry C5H6B(1-) 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 1.277571 -0.720057 2 6 0 0.000000 1.219898 0.676854 3 6 0 0.000000 0.000000 1.374715 4 6 0 0.000000 -1.219898 0.676854 5 6 0 0.000000 -1.277571 -0.720057 6 1 0 0.000000 0.000000 -2.750267 7 1 0 0.000000 2.279882 -1.165884 8 1 0 0.000000 2.141109 1.273213 9 1 0 0.000000 0.000000 2.466206 10 1 0 0.000000 -2.141109 1.273213 11 1 0 0.000000 -2.279882 -1.165884 12 5 0 0.000000 0.000000 -1.532093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117614 5.3419566 2.7127653 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 21 beta electrons nuclear repulsion energy 188.3911136662 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= 1.20D-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_CHARGE.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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020512569 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 0.000177992 -0.001016612 2 6 0.000000000 0.000053587 0.000840881 3 6 0.000000000 0.000000000 -0.000167567 4 6 0.000000000 -0.000053587 0.000840881 5 6 0.000000000 -0.000177992 -0.001016612 6 1 0.000000000 0.000000000 -0.000106825 7 1 0.000000000 0.000156815 0.000595458 8 1 0.000000000 -0.000074396 -0.000410793 9 1 0.000000000 0.000000000 -0.000006883 10 1 0.000000000 0.000074396 -0.000410793 11 1 0.000000000 -0.000156815 0.000595458 12 5 0.000000000 0.000000000 0.000263407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016612 RMS 0.000363856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669386 RMS 0.000219042 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.22D-04 DEPred=-1.01D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 7.3513D-01 1.0308D-01 Trust test= 1.21D+00 RLast= 3.44D-02 DXMaxT set to 4.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00632 0.00991 0.01337 0.01489 0.01821 Eigenvalues --- 0.01922 0.01989 0.02135 0.02173 0.11241 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.21999 0.22000 0.23296 0.24949 0.27420 Eigenvalues --- 0.27783 0.34920 0.34924 0.34956 0.35126 Eigenvalues --- 0.35821 0.41540 0.41964 0.46995 0.50042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.00935465D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26920 -0.26920 Iteration 1 RMS(Cart)= 0.00242644 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64203 0.00034 0.00034 0.00095 0.00129 2.64332 R2 2.07301 -0.00010 0.00039 -0.00057 -0.00018 2.07284 R3 2.86067 0.00025 -0.00068 0.00113 0.00045 2.86112 R4 2.65583 -0.00007 0.00039 -0.00082 -0.00043 2.65539 R5 2.07377 -0.00029 0.00067 -0.00148 -0.00081 2.07296 R6 2.65583 -0.00007 0.00039 -0.00082 -0.00043 2.65539 R7 2.06262 -0.00001 -0.00065 0.00062 -0.00003 2.06258 R8 2.64203 0.00034 0.00034 0.00095 0.00129 2.64332 R9 2.07377 -0.00029 0.00067 -0.00148 -0.00081 2.07296 R10 2.07301 -0.00010 0.00039 -0.00057 -0.00018 2.07284 R11 2.86067 0.00025 -0.00068 0.00113 0.00045 2.86112 R12 2.30201 0.00011 0.00197 -0.00080 0.00117 2.30319 A1 2.03058 -0.00059 -0.00350 -0.00191 -0.00542 2.02516 A2 2.09573 -0.00008 -0.00004 -0.00029 -0.00033 2.09539 A3 2.15688 0.00067 0.00355 0.00220 0.00575 2.16263 A4 2.13168 0.00009 -0.00063 0.00123 0.00060 2.13228 A5 2.10405 -0.00036 -0.00225 -0.00090 -0.00315 2.10090 A6 2.04745 0.00027 0.00288 -0.00033 0.00255 2.05000 A7 2.10234 -0.00001 0.00064 -0.00111 -0.00047 2.10187 A8 2.09042 0.00000 -0.00032 0.00055 0.00023 2.09066 A9 2.09042 0.00000 -0.00032 0.00055 0.00023 2.09066 A10 2.13168 0.00009 -0.00063 0.00123 0.00060 2.13228 A11 2.04745 0.00027 0.00288 -0.00033 0.00255 2.05000 A12 2.10405 -0.00036 -0.00225 -0.00090 -0.00315 2.10090 A13 2.03058 -0.00059 -0.00350 -0.00191 -0.00542 2.02516 A14 2.09573 -0.00008 -0.00004 -0.00029 -0.00033 2.09539 A15 2.15688 0.00067 0.00355 0.00220 0.00575 2.16263 A16 2.00921 -0.00002 0.00070 -0.00077 -0.00007 2.00914 A17 2.13699 0.00001 -0.00035 0.00038 0.00003 2.13702 A18 2.13699 0.00001 -0.00035 0.00038 0.00003 2.13702 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 0.000669 0.000015 NO RMS Force 0.000219 0.000010 NO Maximum Displacement 0.009553 0.000060 NO RMS Displacement 0.002426 0.000040 NO Predicted change in Energy=-9.853011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277746 -0.719829 2 6 0 0.000000 1.219535 0.677741 3 6 0 0.000000 0.000000 1.375773 4 6 0 0.000000 -1.219535 0.677741 5 6 0 0.000000 -1.277746 -0.719829 6 1 0 0.000000 0.000000 -2.750829 7 1 0 0.000000 2.282531 -1.159818 8 1 0 0.000000 2.142044 1.271297 9 1 0 0.000000 0.000000 2.467246 10 1 0 0.000000 -2.142044 1.271297 11 1 0 0.000000 -2.282531 -1.159818 12 5 0 0.000000 0.000000 -1.532036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398782 0.000000 3 C 2.454421 1.405174 0.000000 4 C 2.861750 2.439070 1.405174 0.000000 5 C 2.555491 2.861750 2.454421 1.398782 0.000000 6 H 2.399499 3.639005 4.126602 3.639005 2.399499 7 H 1.096898 2.122872 3.411623 3.954882 3.587361 8 H 2.170621 1.096964 2.144590 3.413579 3.957214 9 H 3.433669 2.165547 1.091473 2.165547 3.433669 10 H 3.957214 3.413579 2.144590 1.096964 2.170621 11 H 3.587361 3.954882 3.411623 2.122872 1.096898 12 B 1.514039 2.523961 2.907809 2.523961 1.514039 6 7 8 9 10 6 H 0.000000 7 H 2.782313 0.000000 8 H 4.556956 2.435171 0.000000 9 H 5.218075 4.285504 2.453293 0.000000 10 H 4.556956 5.048483 4.284087 2.453293 0.000000 11 H 2.782313 4.565062 5.048483 4.285504 2.435171 12 B 1.218793 2.312681 3.528034 3.999282 3.528034 11 12 11 H 0.000000 12 B 2.312681 0.000000 Stoichiometry C5H6B(1-) 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 1.277746 -0.720531 2 6 0 0.000000 1.219535 0.677039 3 6 0 0.000000 0.000000 1.375072 4 6 0 0.000000 -1.219535 0.677039 5 6 0 0.000000 -1.277746 -0.720531 6 1 0 0.000000 0.000000 -2.751531 7 1 0 0.000000 2.282531 -1.160520 8 1 0 0.000000 2.142044 1.270595 9 1 0 0.000000 0.000000 2.466544 10 1 0 0.000000 -2.142044 1.270595 11 1 0 0.000000 -2.282531 -1.160520 12 5 0 0.000000 0.000000 -1.532738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5102087 5.3407178 2.7120698 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 21 beta electrons nuclear repulsion energy 188.3715335894 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= 1.21D-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_CHARGE.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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020522883 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 0.000048649 -0.000072467 2 6 0.000000000 -0.000002947 0.000036281 3 6 0.000000000 0.000000000 0.000030753 4 6 0.000000000 0.000002947 0.000036281 5 6 0.000000000 -0.000048649 -0.000072467 6 1 0.000000000 0.000000000 0.000133994 7 1 0.000000000 -0.000033470 0.000050798 8 1 0.000000000 -0.000035696 -0.000024511 9 1 0.000000000 0.000000000 0.000019727 10 1 0.000000000 0.000035696 -0.000024511 11 1 0.000000000 0.000033470 0.000050798 12 5 0.000000000 0.000000000 -0.000164674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164674 RMS 0.000045779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133994 RMS 0.000028134 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.03D-05 DEPred=-9.85D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 7.3513D-01 3.8622D-02 Trust test= 1.05D+00 RLast= 1.29D-02 DXMaxT set to 4.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00632 0.00991 0.01331 0.01483 0.01821 Eigenvalues --- 0.01922 0.01989 0.02134 0.02172 0.10757 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16135 Eigenvalues --- 0.22000 0.22011 0.23437 0.25262 0.27420 Eigenvalues --- 0.27565 0.34924 0.34935 0.34956 0.35068 Eigenvalues --- 0.35654 0.41540 0.42108 0.46995 0.50059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.54396227D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12303 -0.15551 0.03248 Iteration 1 RMS(Cart)= 0.00016243 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64332 0.00004 0.00012 -0.00002 0.00010 2.64341 R2 2.07284 -0.00005 -0.00007 -0.00009 -0.00015 2.07268 R3 2.86112 0.00002 0.00014 -0.00008 0.00006 2.86117 R4 2.65539 -0.00002 -0.00010 0.00005 -0.00005 2.65535 R5 2.07296 -0.00004 -0.00018 0.00005 -0.00013 2.07284 R6 2.65539 -0.00002 -0.00010 0.00005 -0.00005 2.65535 R7 2.06258 0.00002 0.00007 -0.00002 0.00005 2.06264 R8 2.64332 0.00004 0.00012 -0.00002 0.00010 2.64341 R9 2.07296 -0.00004 -0.00018 0.00005 -0.00013 2.07284 R10 2.07284 -0.00005 -0.00007 -0.00009 -0.00015 2.07268 R11 2.86112 0.00002 0.00014 -0.00008 0.00006 2.86117 R12 2.30319 -0.00013 -0.00009 -0.00046 -0.00055 2.30263 A1 2.02516 -0.00004 -0.00024 -0.00010 -0.00034 2.02482 A2 2.09539 0.00000 -0.00004 0.00006 0.00003 2.09542 A3 2.16263 0.00003 0.00028 0.00004 0.00032 2.16294 A4 2.13228 0.00003 0.00015 -0.00001 0.00014 2.13243 A5 2.10090 -0.00002 -0.00012 -0.00003 -0.00014 2.10076 A6 2.05000 -0.00001 -0.00003 0.00003 0.00000 2.05000 A7 2.10187 -0.00004 -0.00013 -0.00007 -0.00020 2.10167 A8 2.09066 0.00002 0.00007 0.00003 0.00010 2.09076 A9 2.09066 0.00002 0.00007 0.00003 0.00010 2.09076 A10 2.13228 0.00003 0.00015 -0.00001 0.00014 2.13243 A11 2.05000 -0.00001 -0.00003 0.00003 0.00000 2.05000 A12 2.10090 -0.00002 -0.00012 -0.00003 -0.00014 2.10076 A13 2.02516 -0.00004 -0.00024 -0.00010 -0.00034 2.02482 A14 2.09539 0.00000 -0.00004 0.00006 0.00003 2.09542 A15 2.16263 0.00003 0.00028 0.00004 0.00032 2.16294 A16 2.00914 -0.00003 -0.00009 -0.00005 -0.00014 2.00900 A17 2.13702 0.00002 0.00005 0.00002 0.00007 2.13709 A18 2.13702 0.00002 0.00005 0.00002 0.00007 2.13709 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 0.000134 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.000604 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-8.932603D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277714 -0.719931 2 6 0 0.000000 1.219443 0.677689 3 6 0 0.000000 0.000000 1.375834 4 6 0 0.000000 -1.219443 0.677689 5 6 0 0.000000 -1.277714 -0.719931 6 1 0 0.000000 0.000000 -2.750742 7 1 0 0.000000 2.282595 -1.159499 8 1 0 0.000000 2.141956 1.271116 9 1 0 0.000000 0.000000 2.467333 10 1 0 0.000000 -2.141956 1.271116 11 1 0 0.000000 -2.282595 -1.159499 12 5 0 0.000000 0.000000 -1.532241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398835 0.000000 3 C 2.454544 1.405150 0.000000 4 C 2.861667 2.438887 1.405150 0.000000 5 C 2.555429 2.861667 2.454544 1.398835 0.000000 6 H 2.399322 3.638844 4.126576 3.638844 2.399322 7 H 1.096816 2.122629 3.411473 3.954685 3.587342 8 H 2.170525 1.096897 2.144514 3.413379 3.957071 9 H 3.433833 2.165610 1.091499 2.165610 3.433833 10 H 3.957071 3.413379 2.144514 1.096897 2.170525 11 H 3.587342 3.954685 3.411473 2.122629 1.096816 12 B 1.514068 2.524051 2.908075 2.524051 1.514068 6 7 8 9 10 6 H 0.000000 7 H 2.782498 0.000000 8 H 4.556678 2.434680 0.000000 9 H 5.218075 4.285341 2.453347 0.000000 10 H 4.556678 5.048221 4.283911 2.453347 0.000000 11 H 2.782498 4.565189 5.048221 4.285341 2.434680 12 B 1.218501 2.312828 3.528000 3.999574 3.528000 11 12 11 H 0.000000 12 B 2.312828 0.000000 Stoichiometry C5H6B(1-) 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 1.277714 -0.720583 2 6 0 0.000000 1.219443 0.677038 3 6 0 0.000000 0.000000 1.375182 4 6 0 0.000000 -1.219443 0.677038 5 6 0 0.000000 -1.277714 -0.720583 6 1 0 0.000000 0.000000 -2.751394 7 1 0 0.000000 2.282595 -1.160151 8 1 0 0.000000 2.141956 1.270464 9 1 0 0.000000 0.000000 2.466682 10 1 0 0.000000 -2.141956 1.270464 11 1 0 0.000000 -2.282595 -1.160151 12 5 0 0.000000 0.000000 -1.532893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5097215 5.3411398 2.7120605 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 21 beta electrons nuclear repulsion energy 188.3721714229 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= 1.21D-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_CHARGE.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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020522987 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 -0.000002445 0.000008352 2 6 0.000000000 -0.000000754 -0.000005923 3 6 0.000000000 0.000000000 0.000009018 4 6 0.000000000 0.000000754 -0.000005923 5 6 0.000000000 0.000002445 0.000008352 6 1 0.000000000 0.000000000 0.000020345 7 1 0.000000000 0.000001620 0.000000738 8 1 0.000000000 0.000000637 0.000001419 9 1 0.000000000 0.000000000 -0.000001354 10 1 0.000000000 -0.000000637 0.000001419 11 1 0.000000000 -0.000001620 0.000000738 12 5 0.000000000 0.000000000 -0.000037181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037181 RMS 0.000007662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020345 RMS 0.000003655 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= -1.04D-07 DEPred=-8.93D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.02D-03 DXMaxT set to 4.37D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00632 0.00991 0.01330 0.01483 0.01821 Eigenvalues --- 0.01922 0.01989 0.02134 0.02172 0.10913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.20604 0.22000 0.22468 0.23649 0.27419 Eigenvalues --- 0.27642 0.34924 0.34956 0.35008 0.35115 Eigenvalues --- 0.35885 0.41539 0.42048 0.46995 0.50081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.15172 -0.16183 0.01149 -0.00138 Iteration 1 RMS(Cart)= 0.00001534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 -0.00001 0.00000 2.64341 R2 2.07268 0.00000 -0.00002 0.00002 0.00000 2.07268 R3 2.86117 0.00001 0.00000 0.00002 0.00002 2.86120 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.07284 0.00000 -0.00001 0.00001 0.00000 2.07284 R6 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R7 2.06264 0.00000 0.00000 -0.00001 0.00000 2.06263 R8 2.64341 0.00000 0.00000 -0.00001 0.00000 2.64341 R9 2.07284 0.00000 -0.00001 0.00001 0.00000 2.07284 R10 2.07268 0.00000 -0.00002 0.00002 0.00000 2.07268 R11 2.86117 0.00001 0.00000 0.00002 0.00002 2.86120 R12 2.30263 -0.00002 -0.00009 -0.00001 -0.00010 2.30253 A1 2.02482 0.00000 -0.00002 -0.00001 -0.00003 2.02479 A2 2.09542 0.00000 0.00001 0.00002 0.00002 2.09545 A3 2.16294 0.00000 0.00001 -0.00001 0.00000 2.16295 A4 2.13243 0.00000 0.00001 0.00000 0.00001 2.13244 A5 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A6 2.05000 0.00000 -0.00001 0.00000 -0.00001 2.04999 A7 2.10167 0.00000 -0.00002 0.00000 -0.00003 2.10164 A8 2.09076 0.00000 0.00001 0.00000 0.00001 2.09077 A9 2.09076 0.00000 0.00001 0.00000 0.00001 2.09077 A10 2.13243 0.00000 0.00001 0.00000 0.00001 2.13244 A11 2.05000 0.00000 -0.00001 0.00000 -0.00001 2.04999 A12 2.10076 0.00000 0.00000 0.00000 0.00000 2.10076 A13 2.02482 0.00000 -0.00002 -0.00001 -0.00003 2.02479 A14 2.09542 0.00000 0.00001 0.00002 0.00002 2.09545 A15 2.16294 0.00000 0.00001 -0.00001 0.00000 2.16295 A16 2.00900 -0.00001 -0.00002 -0.00003 -0.00005 2.00896 A17 2.13709 0.00000 0.00001 0.00002 0.00002 2.13711 A18 2.13709 0.00000 0.00001 0.00002 0.00002 2.13711 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 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-1.768632D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277706 -0.719936 2 6 0 0.000000 1.219435 0.677684 3 6 0 0.000000 0.000000 1.375844 4 6 0 0.000000 -1.219435 0.677684 5 6 0 0.000000 -1.277706 -0.719936 6 1 0 0.000000 0.000000 -2.750730 7 1 0 0.000000 2.282599 -1.159477 8 1 0 0.000000 2.141950 1.271109 9 1 0 0.000000 0.000000 2.467341 10 1 0 0.000000 -2.141950 1.271109 11 1 0 0.000000 -2.282599 -1.159477 12 5 0 0.000000 0.000000 -1.532283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454552 1.405151 0.000000 4 C 2.861652 2.438869 1.405151 0.000000 5 C 2.555412 2.861652 2.454552 1.398834 0.000000 6 H 2.399304 3.638825 4.126575 3.638825 2.399304 7 H 1.096817 2.122611 3.411468 3.954668 3.587334 8 H 2.170525 1.096899 2.144509 3.413365 3.957058 9 H 3.433841 2.165616 1.091497 2.165616 3.433841 10 H 3.957058 3.413365 2.144509 1.096899 2.170525 11 H 3.587334 3.954668 3.411468 2.122611 1.096817 12 B 1.514081 2.524079 2.908127 2.524079 1.514081 6 7 8 9 10 6 H 0.000000 7 H 2.782507 0.000000 8 H 4.556659 2.434653 0.000000 9 H 5.218072 4.285332 2.453349 0.000000 10 H 4.556659 5.048206 4.283900 2.453349 0.000000 11 H 2.782507 4.565198 5.048206 4.285332 2.434653 12 B 1.218448 2.312843 3.528024 3.999624 3.528024 11 12 11 H 0.000000 12 B 2.312843 0.000000 Stoichiometry C5H6B(1-) 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 1.277706 -0.720582 2 6 0 0.000000 1.219435 0.677037 3 6 0 0.000000 0.000000 1.375198 4 6 0 0.000000 -1.219435 0.677037 5 6 0 0.000000 -1.277706 -0.720582 6 1 0 0.000000 0.000000 -2.751377 7 1 0 0.000000 2.282599 -1.160124 8 1 0 0.000000 2.141950 1.270463 9 1 0 0.000000 0.000000 2.466695 10 1 0 0.000000 -2.141950 1.270463 11 1 0 0.000000 -2.282599 -1.160124 12 5 0 0.000000 0.000000 -1.532929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096285 5.3411979 2.7120530 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 21 beta electrons nuclear repulsion energy 188.3720241645 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= 1.21D-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_CHARGE.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) (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) Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 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) = -219.020522989 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0096 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 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 -0.000003342 0.000003358 2 6 0.000000000 0.000000349 -0.000001708 3 6 0.000000000 0.000000000 0.000000873 4 6 0.000000000 -0.000000349 -0.000001708 5 6 0.000000000 0.000003342 0.000003358 6 1 0.000000000 0.000000000 0.000000642 7 1 0.000000000 0.000001218 -0.000000677 8 1 0.000000000 0.000000506 0.000000006 9 1 0.000000000 0.000000000 -0.000000391 10 1 0.000000000 -0.000000506 0.000000006 11 1 0.000000000 -0.000001218 -0.000000677 12 5 0.000000000 0.000000000 -0.000003082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003358 RMS 0.000001356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001796 RMS 0.000000635 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= -1.96D-09 DEPred=-1.77D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.37D-04 DXMaxT set to 4.37D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00632 0.00991 0.01330 0.01483 0.01821 Eigenvalues --- 0.01922 0.01989 0.02134 0.02172 0.10648 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.17231 0.22000 0.23034 0.24335 0.27419 Eigenvalues --- 0.27962 0.34924 0.34956 0.35062 0.35180 Eigenvalues --- 0.36138 0.41539 0.42090 0.46995 0.50330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.18451 -0.19983 0.01493 0.00069 -0.00030 Iteration 1 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.41D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R2 2.07268 0.00000 0.00000 0.00000 0.00000 2.07269 R3 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R4 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R5 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R6 2.65535 0.00000 0.00000 0.00000 0.00000 2.65535 R7 2.06263 0.00000 0.00000 0.00000 0.00000 2.06263 R8 2.64341 0.00000 0.00000 0.00000 0.00000 2.64341 R9 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R10 2.07268 0.00000 0.00000 0.00000 0.00000 2.07269 R11 2.86120 0.00000 0.00000 0.00000 0.00000 2.86120 R12 2.30253 0.00000 -0.00001 0.00000 -0.00001 2.30253 A1 2.02479 0.00000 0.00000 0.00000 0.00000 2.02479 A2 2.09545 0.00000 0.00000 0.00000 0.00001 2.09545 A3 2.16295 0.00000 0.00000 0.00000 0.00000 2.16294 A4 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A5 2.10076 0.00000 0.00000 0.00000 0.00000 2.10075 A6 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A7 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A8 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A9 2.09077 0.00000 0.00000 0.00000 0.00000 2.09077 A10 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A11 2.04999 0.00000 0.00000 0.00000 0.00000 2.04999 A12 2.10076 0.00000 0.00000 0.00000 0.00000 2.10075 A13 2.02479 0.00000 0.00000 0.00000 0.00000 2.02479 A14 2.09545 0.00000 0.00000 0.00000 0.00001 2.09545 A15 2.16295 0.00000 0.00000 0.00000 0.00000 2.16294 A16 2.00896 0.00000 -0.00001 -0.00001 -0.00001 2.00895 A17 2.13711 0.00000 0.00000 0.00000 0.00001 2.13712 A18 2.13711 0.00000 0.00000 0.00000 0.00001 2.13712 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 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-4.614092D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0969 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4052 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0915 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3988 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(5,11) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(6,12) 1.2184 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.0121 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.0602 -DE/DX = 0.0 ! ! A3 A(7,1,12) 123.9278 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1798 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3645 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4557 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4153 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.7923 -DE/DX = 0.0 ! ! A9 A(4,3,9) 119.7923 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1798 -DE/DX = 0.0 ! ! A11 A(3,4,10) 117.4557 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.3645 -DE/DX = 0.0 ! ! A13 A(4,5,11) 116.0121 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.0602 -DE/DX = 0.0 ! ! A15 A(11,5,12) 123.9278 -DE/DX = 0.0 ! ! A16 A(1,12,5) 115.1048 -DE/DX = 0.0 ! ! A17 A(1,12,6) 122.4476 -DE/DX = 0.0 ! ! A18 A(5,12,6) 122.4476 -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 1.277706 -0.719936 2 6 0 0.000000 1.219435 0.677684 3 6 0 0.000000 0.000000 1.375844 4 6 0 0.000000 -1.219435 0.677684 5 6 0 0.000000 -1.277706 -0.719936 6 1 0 0.000000 0.000000 -2.750730 7 1 0 0.000000 2.282599 -1.159477 8 1 0 0.000000 2.141950 1.271109 9 1 0 0.000000 0.000000 2.467341 10 1 0 0.000000 -2.141950 1.271109 11 1 0 0.000000 -2.282599 -1.159477 12 5 0 0.000000 0.000000 -1.532283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398834 0.000000 3 C 2.454552 1.405151 0.000000 4 C 2.861652 2.438869 1.405151 0.000000 5 C 2.555412 2.861652 2.454552 1.398834 0.000000 6 H 2.399304 3.638825 4.126575 3.638825 2.399304 7 H 1.096817 2.122611 3.411468 3.954668 3.587334 8 H 2.170525 1.096899 2.144509 3.413365 3.957058 9 H 3.433841 2.165616 1.091497 2.165616 3.433841 10 H 3.957058 3.413365 2.144509 1.096899 2.170525 11 H 3.587334 3.954668 3.411468 2.122611 1.096817 12 B 1.514081 2.524079 2.908127 2.524079 1.514081 6 7 8 9 10 6 H 0.000000 7 H 2.782507 0.000000 8 H 4.556659 2.434653 0.000000 9 H 5.218072 4.285332 2.453349 0.000000 10 H 4.556659 5.048206 4.283900 2.453349 0.000000 11 H 2.782507 4.565198 5.048206 4.285332 2.434653 12 B 1.218448 2.312843 3.528024 3.999624 3.528024 11 12 11 H 0.000000 12 B 2.312843 0.000000 Stoichiometry C5H6B(1-) 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 1.277706 -0.720582 2 6 0 0.000000 1.219435 0.677037 3 6 0 0.000000 0.000000 1.375198 4 6 0 0.000000 -1.219435 0.677037 5 6 0 0.000000 -1.277706 -0.720582 6 1 0 0.000000 0.000000 -2.751377 7 1 0 0.000000 2.282599 -1.160124 8 1 0 0.000000 2.141950 1.270463 9 1 0 0.000000 0.000000 2.466695 10 1 0 0.000000 -2.141950 1.270463 11 1 0 0.000000 -2.282599 -1.160124 12 5 0 0.000000 0.000000 -1.532929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096285 5.3411979 2.7120530 ********************************************************************** 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) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (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) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32169 -0.28948 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16884 -0.13209 -0.09169 -0.08375 -0.03493 Alpha occ. eigenvalues -- 0.01095 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61783 Alpha virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28279 Alpha virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63727 Alpha virt. eigenvalues -- 1.75573 1.84653 1.86831 2.00411 2.06991 Alpha virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11759 2.15267 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36344 2.45628 Alpha virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53654 Alpha virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77916 2.81020 Alpha virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Alpha virt. eigenvalues -- 3.24201 3.31688 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62022 3.66281 3.86815 4.07554 4.38385 Alpha virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Beta occ. eigenvalues -- -9.98369 -9.98368 -9.97444 -9.94511 -9.94510 Beta occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Beta occ. eigenvalues -- -0.32169 -0.28948 -0.20936 -0.20372 -0.18995 Beta occ. eigenvalues -- -0.16884 -0.13209 -0.09169 -0.08375 -0.03493 Beta occ. eigenvalues -- 0.01095 Beta virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Beta virt. eigenvalues -- 0.35289 0.35785 0.37025 0.41018 0.45221 Beta virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61209 0.61783 Beta virt. eigenvalues -- 0.67923 0.69085 0.73807 0.76096 0.78831 Beta virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83738 Beta virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Beta virt. eigenvalues -- 1.01166 1.03237 1.03480 1.05600 1.11352 Beta virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28279 Beta virt. eigenvalues -- 1.30647 1.39441 1.39747 1.40914 1.48829 Beta virt. eigenvalues -- 1.55973 1.58320 1.61783 1.62227 1.63727 Beta virt. eigenvalues -- 1.75573 1.84653 1.86831 2.00411 2.06991 Beta virt. eigenvalues -- 2.07254 2.08977 2.11661 2.11759 2.15267 Beta virt. eigenvalues -- 2.18611 2.20395 2.28186 2.36344 2.45628 Beta virt. eigenvalues -- 2.48179 2.50354 2.52049 2.53013 2.53654 Beta virt. eigenvalues -- 2.58796 2.59189 2.60334 2.66648 2.66849 Beta virt. eigenvalues -- 2.67681 2.73907 2.74837 2.77916 2.81020 Beta virt. eigenvalues -- 2.88085 2.91980 2.93106 3.13327 3.19472 Beta virt. eigenvalues -- 3.24201 3.31688 3.41497 3.42256 3.50885 Beta virt. eigenvalues -- 3.62022 3.66281 3.86815 4.07554 4.38385 Beta virt. eigenvalues -- 4.41709 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812609 0.574410 -0.037406 -0.031098 -0.011784 -0.026247 2 C 0.574410 4.860428 0.528390 -0.039743 -0.031098 0.001128 3 C -0.037406 0.528390 4.990309 0.528390 -0.037406 0.001589 4 C -0.031098 -0.039743 0.528390 4.860428 0.574410 0.001128 5 C -0.011784 -0.031098 -0.037406 0.574410 4.812609 -0.026247 6 H -0.026247 0.001128 0.001589 0.001128 -0.026247 0.957637 7 H 0.310663 -0.043545 0.008781 0.000827 0.003114 -0.002386 8 H -0.052680 0.322495 -0.070278 0.007307 0.000212 -0.000189 9 H 0.006201 -0.054930 0.340041 -0.054930 0.006201 0.000012 10 H 0.000212 0.007307 -0.070278 0.322495 -0.052680 -0.000189 11 H 0.003114 0.000827 0.008781 -0.043545 0.310663 -0.002386 12 B 0.559743 -0.017380 -0.078132 -0.017380 0.559743 0.320826 7 8 9 10 11 12 1 C 0.310663 -0.052680 0.006201 0.000212 0.003114 0.559743 2 C -0.043545 0.322495 -0.054930 0.007307 0.000827 -0.017380 3 C 0.008781 -0.070278 0.340041 -0.070278 0.008781 -0.078132 4 C 0.000827 0.007307 -0.054930 0.322495 -0.043545 -0.017380 5 C 0.003114 0.000212 0.006201 -0.052680 0.310663 0.559743 6 H -0.002386 -0.000189 0.000012 -0.000189 -0.002386 0.320826 7 H 0.840724 -0.016107 -0.000283 0.000018 -0.000154 -0.060626 8 H -0.016107 0.836427 -0.009969 -0.000271 0.000018 0.009124 9 H -0.000283 -0.009969 0.803720 -0.009969 -0.000283 0.000675 10 H 0.000018 -0.000271 -0.009969 0.836427 -0.016107 0.009124 11 H -0.000154 0.000018 -0.000283 -0.016107 0.840724 -0.060626 12 B -0.060626 0.009124 0.000675 0.009124 -0.060626 3.844677 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 B 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 C -0.107737 0.000000 2 C -0.108291 0.000000 3 C -0.112780 0.000000 4 C -0.108291 0.000000 5 C -0.107737 0.000000 6 H -0.224677 0.000000 7 H -0.041027 0.000000 8 H -0.026091 0.000000 9 H -0.026485 0.000000 10 H -0.026091 0.000000 11 H -0.041027 0.000000 12 B -0.069767 0.000000 Sum of Mulliken charges = -1.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.148764 0.000000 2 C -0.134382 0.000000 3 C -0.139265 0.000000 4 C -0.134382 0.000000 5 C -0.148764 0.000000 12 B -0.294444 0.000000 Electronic spatial extent (au): = 498.8906 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8455 Tot= 2.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9731 YY= -43.8549 ZZ= -49.9594 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2894 YY= 1.4076 ZZ= -4.6970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3855 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7282 ZZZZ= -431.1237 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9378 XXZZ= -73.2482 YYZZ= -124.8739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883720241645D+02 E-N=-8.921757933435D+02 KE= 2.169336484142D+02 Symmetry A1 KE= 1.339790682803D+02 Symmetry A2 KE= 2.150423465454D+00 Symmetry B1 KE= 3.751892930607D+00 Symmetry B2 KE= 7.705226373776D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00000 0.00000 0.00000 0.00000 2 C(13) 0.00000 0.00000 0.00000 0.00000 3 C(13) 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.00000 0.00000 0.00000 0.00000 5 C(13) 0.00000 0.00000 0.00000 0.00000 6 H(1) 0.00000 0.00000 0.00000 0.00000 7 H(1) 0.00000 0.00000 0.00000 0.00000 8 H(1) 0.00000 0.00000 0.00000 0.00000 9 H(1) 0.00000 0.00000 0.00000 0.00000 10 H(1) 0.00000 0.00000 0.00000 0.00000 11 H(1) 0.00000 0.00000 0.00000 0.00000 12 B(11) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 9 Atom 0.000000 0.000000 0.000000 10 Atom 0.000000 0.000000 0.000000 11 Atom 0.000000 0.000000 0.000000 12 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 9 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 10 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 11 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 12 B(11) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|UB3LYP|6-31G(d,p)|C5H6B1(1-)|EL161 2|10-Mar-2015|0||# opt=tight ub3lyp/6-31g(d,p) geom=connectivity integ ral=grid=ultrafine||optimisation boratabenzene symm||-1,1|C,0.,1.27770 58781,-0.7199355872|C,0.,1.219434719,0.6776839659|C,0.,0.,1.3758443681 |C,0.,-1.219434719,0.6776839659|C,0.,-1.2777058781,-0.7199355872|H,0., 0.,-2.7507303022|H,0.,2.2825990409,-1.1594771688|H,0.,2.1419497814,1.2 711093954|H,0.,0.,2.467341352|H,0.,-2.1419497814,1.2711093954|H,0.,-2. 2825990409,-1.1594771688|B,0.,0.,-1.5322826285||Version=EM64W-G09RevD. 01|State=1-A1|HF=-219.020523|S2=0.|S2-1=0.|S2A=0.|RMSD=6.672e-009|RMSF =1.356e-006|Dipole=0.,0.,1.1195021|Quadrupole=2.4455925,1.0464896,-3.4 920821,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 10 16:00:51 2015.