Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2644. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT_SYM M.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- BorataBenzene_OPT_SYMM ---------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.20806 -0.6656 C 0. 0. -1.36297 C 0. -1.20806 -0.6656 C 0. -1.20797 0.72984 C 0. 1.20797 0.72984 H 0. 2.16023 -1.21562 H 0. 0. -2.46263 H 0. -2.16023 -1.21562 H 0. -2.16043 1.27949 H 0. 2.16043 1.27949 B 0. 0. 1.42698 H 0. 0. 2.60697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3949 estimate D2E/DX2 ! ! R2 R(1,5) 1.3954 estimate D2E/DX2 ! ! R3 R(1,6) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3949 estimate D2E/DX2 ! ! R5 R(2,7) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,8) 1.0996 estimate D2E/DX2 ! ! R8 R(4,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,11) 1.3947 estimate D2E/DX2 ! ! R10 R(5,10) 1.0997 estimate D2E/DX2 ! ! R11 R(5,11) 1.3947 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9923 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.991 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0167 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0076 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.9962 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.9962 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9923 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.991 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0167 estimate D2E/DX2 ! ! A10 A(3,4,9) 119.9844 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.9938 estimate D2E/DX2 ! ! A12 A(9,4,11) 120.0218 estimate D2E/DX2 ! ! A13 A(1,5,10) 119.9844 estimate D2E/DX2 ! ! A14 A(1,5,11) 119.9938 estimate D2E/DX2 ! ! A15 A(10,5,11) 120.0218 estimate D2E/DX2 ! ! A16 A(4,11,5) 120.0203 estimate D2E/DX2 ! ! A17 A(4,11,12) 119.9898 estimate D2E/DX2 ! ! A18 A(5,11,12) 119.9898 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,10) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,5,11) 0.0 estimate D2E/DX2 ! ! D7 D(6,1,5,10) 0.0 estimate D2E/DX2 ! ! D8 D(6,1,5,11) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 0.0 estimate D2E/DX2 ! ! D15 D(8,3,4,9) 0.0 estimate D2E/DX2 ! ! D16 D(8,3,4,11) 180.0 estimate D2E/DX2 ! ! D17 D(3,4,11,5) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,11,12) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,11,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,11,12) 0.0 estimate D2E/DX2 ! ! D21 D(1,5,11,4) 0.0 estimate D2E/DX2 ! ! D22 D(1,5,11,12) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,11,4) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,11,12) 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 1.208063 -0.665602 2 6 0 0.000000 0.000000 -1.362971 3 6 0 0.000000 -1.208063 -0.665602 4 6 0 0.000000 -1.207967 0.729841 5 6 0 0.000000 1.207967 0.729841 6 1 0 0.000000 2.160231 -1.215620 7 1 0 0.000000 0.000000 -2.462626 8 1 0 0.000000 -2.160231 -1.215620 9 1 0 0.000000 -2.160430 1.279487 10 1 0 0.000000 2.160430 1.279487 11 5 0 0.000000 0.000000 1.426975 12 1 0 0.000000 0.000000 2.606975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394898 0.000000 3 C 2.416126 1.394898 0.000000 4 C 2.790065 2.416412 1.395443 0.000000 5 C 1.395443 2.416412 2.790065 2.415934 0.000000 6 H 1.099610 2.165250 3.412905 3.889675 2.166015 7 H 2.165343 1.099655 2.165343 3.413360 3.413360 8 H 3.412905 2.165250 1.099610 2.166015 3.889675 9 H 3.889745 3.413216 2.165727 1.099680 3.412947 10 H 2.165727 3.413216 3.889745 3.412947 1.099680 11 B 2.416256 2.789946 2.416256 1.394697 1.394697 12 H 3.488435 3.969946 3.488435 2.232222 2.232222 6 7 8 9 10 6 H 0.000000 7 H 2.494318 0.000000 8 H 4.320461 2.494318 0.000000 9 H 4.989355 4.320980 2.495107 0.000000 10 H 2.495107 4.320980 4.989355 4.320859 0.000000 11 B 3.413195 3.889601 3.413195 2.165458 2.165458 12 H 4.390766 5.069601 4.390766 2.535681 2.535681 11 12 11 B 0.000000 12 H 1.180000 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 1.208063 0.665602 2 6 0 0.000000 0.000000 1.362971 3 6 0 0.000000 -1.208063 0.665602 4 6 0 0.000000 -1.207967 -0.729841 5 6 0 0.000000 1.207967 -0.729841 6 1 0 0.000000 2.160231 1.215620 7 1 0 0.000000 0.000000 2.462626 8 1 0 0.000000 -2.160231 1.215620 9 1 0 0.000000 -2.160430 -1.279487 10 1 0 0.000000 2.160430 -1.279487 11 5 0 0.000000 0.000000 -1.426975 12 1 0 0.000000 0.000000 -2.606975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7857575 5.6873244 2.8680594 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 192.9751284620 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.08D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 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(RB3LYP) = -218.997081457 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98021 -9.98019 -9.97416 -9.92841 -9.92840 Alpha occ. eigenvalues -- -6.42750 -0.61042 -0.51694 -0.46435 -0.36767 Alpha occ. eigenvalues -- -0.32620 -0.29290 -0.20201 -0.19993 -0.19736 Alpha occ. eigenvalues -- -0.17149 -0.13719 -0.08457 -0.07640 -0.03196 Alpha occ. eigenvalues -- 0.00340 Alpha virt. eigenvalues -- 0.21802 0.24525 0.26916 0.31842 0.33653 Alpha virt. eigenvalues -- 0.35305 0.35505 0.39544 0.43775 0.47542 Alpha virt. eigenvalues -- 0.49478 0.51256 0.51769 0.60977 0.61966 Alpha virt. eigenvalues -- 0.67820 0.69634 0.73361 0.76331 0.78711 Alpha virt. eigenvalues -- 0.80203 0.80600 0.81550 0.86347 0.87053 Alpha virt. eigenvalues -- 0.92230 0.92907 0.94884 1.00086 1.00264 Alpha virt. eigenvalues -- 1.02567 1.02953 1.03722 1.08376 1.11232 Alpha virt. eigenvalues -- 1.12908 1.21389 1.24924 1.27976 1.30110 Alpha virt. eigenvalues -- 1.34070 1.41526 1.41539 1.41540 1.49470 Alpha virt. eigenvalues -- 1.56939 1.59876 1.62068 1.62414 1.64582 Alpha virt. eigenvalues -- 1.75313 1.87197 1.93370 2.06678 2.10944 Alpha virt. eigenvalues -- 2.12170 2.15242 2.15533 2.15824 2.20323 Alpha virt. eigenvalues -- 2.21701 2.25942 2.27346 2.44327 2.50568 Alpha virt. eigenvalues -- 2.51720 2.54786 2.55164 2.58139 2.58275 Alpha virt. eigenvalues -- 2.59991 2.60657 2.61290 2.67792 2.68630 Alpha virt. eigenvalues -- 2.68842 2.74058 2.76787 2.78899 2.85772 Alpha virt. eigenvalues -- 2.95377 2.98084 3.02126 3.19455 3.21040 Alpha virt. eigenvalues -- 3.28207 3.38180 3.40692 3.42209 3.53159 Alpha virt. eigenvalues -- 3.66503 3.69511 3.90478 4.18376 4.41771 Alpha virt. eigenvalues -- 4.42698 4.66377 4.70736 5.00728 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888147 0.517349 -0.040915 -0.034853 0.585302 0.321540 2 C 0.517349 5.023893 0.517349 -0.029824 -0.029824 -0.074782 3 C -0.040915 0.517349 4.888147 0.585302 -0.034853 0.007314 4 C -0.034853 -0.029824 0.585302 4.681984 -0.007672 0.000316 5 C 0.585302 -0.029824 -0.034853 -0.007672 4.681984 -0.053713 6 H 0.321540 -0.074782 0.007314 0.000316 -0.053713 0.842726 7 H -0.055580 0.341795 -0.055580 0.005730 0.005730 -0.009710 8 H 0.007314 -0.074782 0.321540 -0.053713 0.000316 -0.000217 9 H 0.001081 0.009166 -0.046391 0.315344 0.004258 0.000023 10 H -0.046391 0.009166 0.001081 0.004258 0.315344 -0.015186 11 B -0.020253 -0.102961 -0.020253 0.593462 0.593462 0.011724 12 H 0.001905 0.002504 0.001905 -0.029802 -0.029802 -0.000328 7 8 9 10 11 12 1 C -0.055580 0.007314 0.001081 -0.046391 -0.020253 0.001905 2 C 0.341795 -0.074782 0.009166 0.009166 -0.102961 0.002504 3 C -0.055580 0.321540 -0.046391 0.001081 -0.020253 0.001905 4 C 0.005730 -0.053713 0.315344 0.004258 0.593462 -0.029802 5 C 0.005730 0.000316 0.004258 0.315344 0.593462 -0.029802 6 H -0.009710 -0.000217 0.000023 -0.015186 0.011724 -0.000328 7 H 0.805339 -0.009710 -0.000261 -0.000261 0.001064 0.000022 8 H -0.009710 0.842726 -0.015186 0.000023 0.011724 -0.000328 9 H -0.000261 -0.015186 0.855282 -0.000325 -0.069803 -0.006589 10 H -0.000261 0.000023 -0.000325 0.855282 -0.069803 -0.006589 11 B 0.001064 0.011724 -0.069803 -0.069803 3.930820 0.306216 12 H 0.000022 -0.000328 -0.006589 -0.006589 0.306216 0.994893 Mulliken charges: 1 1 C -0.124646 2 C -0.109048 3 C -0.124646 4 C -0.030532 5 C -0.030532 6 H -0.029707 7 H -0.028577 8 H -0.029707 9 H -0.046599 10 H -0.046599 11 B -0.165398 12 H -0.234009 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.154353 2 C -0.137625 3 C -0.154353 4 C -0.077131 5 C -0.077131 11 B -0.399407 Electronic spatial extent (au): = 477.7963 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8045 Tot= 2.8045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4239 YY= -43.4051 ZZ= -49.5600 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3724 YY= 1.3912 ZZ= -4.7636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 25.5380 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9857 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.9734 YYYY= -347.1567 ZZZZ= -409.2493 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1223 XXZZ= -69.8282 YYZZ= -118.1124 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.929751284620D+02 E-N=-9.020133233931D+02 KE= 2.175309102639D+02 Symmetry A1 KE= 1.342832780597D+02 Symmetry A2 KE= 2.164852840322D+00 Symmetry B1 KE= 3.782218076319D+00 Symmetry B2 KE= 7.730056128756D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.013954549 0.002490488 2 6 0.000000000 0.000000000 -0.018640506 3 6 0.000000000 -0.013954549 0.002490488 4 6 0.000000000 -0.075963150 -0.036395699 5 6 0.000000000 0.075963150 -0.036395699 6 1 0.000000000 -0.003631190 -0.002393875 7 1 0.000000000 0.000000000 0.004575900 8 1 0.000000000 0.003631190 -0.002393875 9 1 0.000000000 -0.003721879 -0.008414189 10 1 0.000000000 0.003721879 -0.008414189 11 5 0.000000000 0.000000000 0.081522088 12 1 0.000000000 0.000000000 0.021969071 ------------------------------------------------------------------- Cartesian Forces: Max 0.081522088 RMS 0.024886403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092187923 RMS 0.019189434 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 --- 0.02152 0.02153 0.02154 0.02156 0.02260 Eigenvalues --- 0.02394 0.02444 0.02579 0.02688 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.26185 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.42085 Eigenvalues --- 0.42146 0.46384 0.46453 0.46494 0.46499 RFO step: Lambda=-4.26218985D-02 EMin= 2.15205106D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.06616846 RMS(Int)= 0.00146200 Iteration 2 RMS(Cart)= 0.00184490 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00025883 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63597 0.01515 0.00000 0.02202 0.02162 2.65760 R2 2.63701 0.00694 0.00000 0.01326 0.01325 2.65025 R3 2.07796 -0.00195 0.00000 -0.00496 -0.00496 2.07300 R4 2.63597 0.01515 0.00000 0.02202 0.02162 2.65760 R5 2.07805 -0.00458 0.00000 -0.01167 -0.01167 2.06638 R6 2.63701 0.00694 0.00000 0.01326 0.01325 2.65025 R7 2.07796 -0.00195 0.00000 -0.00496 -0.00496 2.07300 R8 2.07809 -0.00098 0.00000 -0.00250 -0.00250 2.07559 R9 2.63560 0.09219 0.00000 0.18271 0.18310 2.81869 R10 2.07809 -0.00098 0.00000 -0.00250 -0.00250 2.07559 R11 2.63560 0.09219 0.00000 0.18271 0.18310 2.81869 R12 2.22988 0.02197 0.00000 0.06987 0.06987 2.29975 A1 2.09426 0.00959 0.00000 0.02184 0.02143 2.11569 A2 2.09424 -0.00884 0.00000 -0.03023 -0.03003 2.06421 A3 2.09469 -0.00075 0.00000 0.00839 0.00859 2.10328 A4 2.09453 0.01338 0.00000 0.02232 0.02152 2.11604 A5 2.09433 -0.00669 0.00000 -0.01116 -0.01076 2.08357 A6 2.09433 -0.00669 0.00000 -0.01116 -0.01076 2.08357 A7 2.09426 0.00959 0.00000 0.02184 0.02143 2.11569 A8 2.09424 -0.00884 0.00000 -0.03023 -0.03003 2.06421 A9 2.09469 -0.00075 0.00000 0.00839 0.00859 2.10328 A10 2.09412 -0.00705 0.00000 -0.04313 -0.04333 2.05079 A11 2.09429 -0.00491 0.00000 -0.00459 -0.00420 2.09009 A12 2.09478 0.01196 0.00000 0.04772 0.04752 2.14230 A13 2.09412 -0.00705 0.00000 -0.04313 -0.04333 2.05079 A14 2.09429 -0.00491 0.00000 -0.00459 -0.00420 2.09009 A15 2.09478 0.01196 0.00000 0.04772 0.04752 2.14230 A16 2.09475 -0.02274 0.00000 -0.05683 -0.05599 2.03876 A17 2.09422 0.01137 0.00000 0.02842 0.02800 2.12221 A18 2.09422 0.01137 0.00000 0.02842 0.02800 2.12221 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.092188 0.000450 NO RMS Force 0.019189 0.000300 NO Maximum Displacement 0.234382 0.001800 NO RMS Displacement 0.065638 0.001200 NO Predicted change in Energy=-2.317514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.225467 -0.669134 2 6 0 0.000000 0.000000 -1.359081 3 6 0 0.000000 -1.225467 -0.669134 4 6 0 0.000000 -1.270509 0.732595 5 6 0 0.000000 1.270509 0.732595 6 1 0 0.000000 2.152197 -1.256113 7 1 0 0.000000 0.000000 -2.452562 8 1 0 0.000000 -2.152197 -1.256113 9 1 0 0.000000 -2.260533 1.208239 10 1 0 0.000000 2.260533 1.208239 11 5 0 0.000000 0.000000 1.514030 12 1 0 0.000000 0.000000 2.731005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406341 0.000000 3 C 2.450933 1.406341 0.000000 4 C 2.862646 2.447305 1.402453 0.000000 5 C 1.402453 2.447305 2.862646 2.541018 0.000000 6 H 1.096984 2.154659 3.428288 3.958520 2.175393 7 H 2.163882 1.093482 2.163882 3.429201 3.429201 8 H 3.428288 2.154659 1.096984 2.175393 3.958520 9 H 3.959384 3.420693 2.143803 1.098355 3.562933 10 H 2.143803 3.420693 3.959384 3.562933 1.098355 11 B 2.503593 2.873111 2.503593 1.491588 1.491588 12 H 3.614238 4.090086 3.614238 2.368087 2.368087 6 7 8 9 10 6 H 0.000000 7 H 2.462406 0.000000 8 H 4.304394 2.462406 0.000000 9 H 5.054228 4.302497 2.466733 0.000000 10 H 2.466733 4.302497 5.054228 4.521065 0.000000 11 B 3.507941 3.966593 3.507941 2.281122 2.281122 12 H 4.530901 5.183567 4.530901 2.725587 2.725587 11 12 11 B 0.000000 12 H 1.216974 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 1.225467 0.677912 2 6 0 0.000000 0.000000 1.367859 3 6 0 0.000000 -1.225467 0.677912 4 6 0 0.000000 -1.270509 -0.723817 5 6 0 0.000000 1.270509 -0.723817 6 1 0 0.000000 2.152197 1.264891 7 1 0 0.000000 0.000000 2.461340 8 1 0 0.000000 -2.152197 1.264891 9 1 0 0.000000 -2.260533 -1.199461 10 1 0 0.000000 2.260533 -1.199461 11 5 0 0.000000 0.000000 -1.505253 12 1 0 0.000000 0.000000 -2.722227 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5735524 5.3524869 2.7303916 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 188.8512251392 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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(RB3LYP) = -219.019589410 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.001143482 0.004928002 2 6 0.000000000 0.000000000 -0.004912296 3 6 0.000000000 0.001143482 0.004928002 4 6 0.000000000 -0.009981489 -0.008049409 5 6 0.000000000 0.009981489 -0.008049409 6 1 0.000000000 -0.001023961 -0.000711821 7 1 0.000000000 0.000000000 0.000807994 8 1 0.000000000 0.001023961 -0.000711821 9 1 0.000000000 -0.000215431 -0.002898974 10 1 0.000000000 0.000215431 -0.002898974 11 5 0.000000000 0.000000000 0.015756717 12 1 0.000000000 0.000000000 0.001811989 ------------------------------------------------------------------- Cartesian Forces: Max 0.015756717 RMS 0.004334564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013076932 RMS 0.002996125 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.25D-02 DEPred=-2.32D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9995D-01 Trust test= 9.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02255 Eigenvalues --- 0.02411 0.02460 0.02568 0.02688 0.15891 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21688 0.22000 0.22014 0.26400 0.33681 Eigenvalues --- 0.33718 0.33724 0.33725 0.33728 0.40550 Eigenvalues --- 0.42282 0.45957 0.46453 0.46497 0.48089 RFO step: Lambda=-5.54764312D-04 EMin= 2.15196013D-02 Quartic linear search produced a step of 0.23024. Iteration 1 RMS(Cart)= 0.02092428 RMS(Int)= 0.00030357 Iteration 2 RMS(Cart)= 0.00037044 RMS(Int)= 0.00008905 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008905 ClnCor: largest displacement from symmetrization is 9.31D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65760 -0.00067 0.00498 -0.00819 -0.00335 2.65425 R2 2.65025 -0.00215 0.00305 -0.00841 -0.00537 2.64488 R3 2.07300 -0.00048 -0.00114 -0.00080 -0.00194 2.07106 R4 2.65760 -0.00067 0.00498 -0.00819 -0.00335 2.65425 R5 2.06638 -0.00081 -0.00269 -0.00068 -0.00336 2.06302 R6 2.65025 -0.00215 0.00305 -0.00841 -0.00537 2.64488 R7 2.07300 -0.00048 -0.00114 -0.00080 -0.00194 2.07106 R8 2.07559 -0.00106 -0.00058 -0.00338 -0.00396 2.07164 R9 2.81869 0.01308 0.04216 -0.00074 0.04155 2.86024 R10 2.07559 -0.00106 -0.00058 -0.00338 -0.00396 2.07164 R11 2.81869 0.01308 0.04216 -0.00074 0.04155 2.86024 R12 2.29975 0.00181 0.01609 -0.00440 0.01169 2.31144 A1 2.11569 0.00331 0.00493 0.01045 0.01524 2.13094 A2 2.06421 -0.00285 -0.00691 -0.01133 -0.01817 2.04604 A3 2.10328 -0.00046 0.00198 0.00088 0.00293 2.10621 A4 2.11604 -0.00073 0.00495 -0.01633 -0.01166 2.10439 A5 2.08357 0.00037 -0.00248 0.00817 0.00583 2.08940 A6 2.08357 0.00037 -0.00248 0.00817 0.00583 2.08940 A7 2.11569 0.00331 0.00493 0.01045 0.01524 2.13094 A8 2.06421 -0.00285 -0.00691 -0.01133 -0.01817 2.04604 A9 2.10328 -0.00046 0.00198 0.00088 0.00293 2.10621 A10 2.05079 -0.00285 -0.00998 -0.01712 -0.02716 2.02364 A11 2.09009 0.00008 -0.00097 0.00542 0.00459 2.09468 A12 2.14230 0.00277 0.01094 0.01169 0.02257 2.16487 A13 2.05079 -0.00285 -0.00998 -0.01712 -0.02716 2.02364 A14 2.09009 0.00008 -0.00097 0.00542 0.00459 2.09468 A15 2.14230 0.00277 0.01094 0.01169 0.02257 2.16487 A16 2.03876 -0.00605 -0.01289 -0.01541 -0.02801 2.01075 A17 2.12221 0.00303 0.00645 0.00771 0.01401 2.13622 A18 2.12221 0.00303 0.00645 0.00771 0.01401 2.13622 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013077 0.000450 NO RMS Force 0.002996 0.000300 NO Maximum Displacement 0.070889 0.001800 NO RMS Displacement 0.020871 0.001200 NO Predicted change in Energy=-6.905535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219886 -0.663978 2 6 0 0.000000 0.000000 -1.360178 3 6 0 0.000000 -1.219886 -0.663978 4 6 0 0.000000 -1.278005 0.734425 5 6 0 0.000000 1.278005 0.734425 6 1 0 0.000000 2.138441 -1.261788 7 1 0 0.000000 0.000000 -2.451881 8 1 0 0.000000 -2.138441 -1.261788 9 1 0 0.000000 -2.282839 1.172715 10 1 0 0.000000 2.282839 1.172715 11 5 0 0.000000 0.000000 1.545358 12 1 0 0.000000 0.000000 2.768518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404570 0.000000 3 C 2.439772 1.404570 0.000000 4 C 2.862689 2.453703 1.399610 0.000000 5 C 1.399610 2.453703 2.862689 2.556009 0.000000 6 H 1.095957 2.140703 3.411120 3.956889 2.173757 7 H 2.164421 1.091703 2.164421 3.433051 3.433051 8 H 3.411120 2.140703 1.095957 2.173757 3.956889 9 H 3.955063 3.409824 2.122100 1.096262 3.587716 10 H 2.122100 3.409824 3.955063 3.587716 1.096262 11 B 2.523745 2.905536 2.523745 1.513575 1.513575 12 H 3.642821 4.128695 3.642821 2.402255 2.402255 6 7 8 9 10 6 H 0.000000 7 H 2.447295 0.000000 8 H 4.276882 2.447295 0.000000 9 H 5.047229 4.283579 2.438781 0.000000 10 H 2.438781 4.283579 5.047229 4.565679 0.000000 11 B 3.528881 3.997239 3.528881 2.313054 2.313054 12 H 4.562488 5.220398 4.562488 2.785308 2.785308 11 12 11 B 0.000000 12 H 1.223159 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 1.219886 0.677382 2 6 0 0.000000 0.000000 1.373582 3 6 0 0.000000 -1.219886 0.677382 4 6 0 0.000000 -1.278005 -0.721021 5 6 0 0.000000 1.278005 -0.721021 6 1 0 0.000000 2.138441 1.275193 7 1 0 0.000000 0.000000 2.465285 8 1 0 0.000000 -2.138441 1.275193 9 1 0 0.000000 -2.282839 -1.159310 10 1 0 0.000000 2.282839 -1.159310 11 5 0 0.000000 0.000000 -1.531954 12 1 0 0.000000 0.000000 -2.755113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5111793 5.3402570 2.7121860 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 188.3763113932 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=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(RB3LYP) = -219.020511410 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000749753 0.000806300 2 6 0.000000000 0.000000000 -0.000804570 3 6 0.000000000 0.000749753 0.000806300 4 6 0.000000000 -0.000229757 -0.001121577 5 6 0.000000000 0.000229757 -0.001121577 6 1 0.000000000 0.000794229 0.000205055 7 1 0.000000000 0.000000000 0.000039907 8 1 0.000000000 -0.000794229 0.000205055 9 1 0.000000000 -0.000227206 0.000299687 10 1 0.000000000 0.000227206 0.000299687 11 5 0.000000000 0.000000000 0.002199439 12 1 0.000000000 0.000000000 -0.001813706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002199439 RMS 0.000655119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001813706 RMS 0.000377032 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.22D-04 DEPred=-6.91D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 8.4853D-01 2.8108D-01 Trust test= 1.34D+00 RLast= 9.37D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02252 Eigenvalues --- 0.02420 0.02468 0.02564 0.02688 0.14971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16223 Eigenvalues --- 0.20941 0.22000 0.22011 0.26622 0.33577 Eigenvalues --- 0.33718 0.33725 0.33728 0.33861 0.36149 Eigenvalues --- 0.42250 0.45119 0.46452 0.46497 0.47247 RFO step: Lambda=-2.92930794D-05 EMin= 2.15192075D-02 Quartic linear search produced a step of -0.01817. Iteration 1 RMS(Cart)= 0.00200900 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 9.62D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65425 0.00055 0.00006 0.00115 0.00121 2.65546 R2 2.64488 -0.00061 0.00010 -0.00141 -0.00131 2.64357 R3 2.07106 0.00055 0.00004 0.00156 0.00160 2.07266 R4 2.65425 0.00055 0.00006 0.00115 0.00121 2.65546 R5 2.06302 -0.00004 0.00006 -0.00020 -0.00014 2.06288 R6 2.64488 -0.00061 0.00010 -0.00141 -0.00131 2.64357 R7 2.07106 0.00055 0.00004 0.00156 0.00160 2.07266 R8 2.07164 0.00033 0.00007 0.00086 0.00093 2.07257 R9 2.86024 0.00018 -0.00076 0.00146 0.00071 2.86095 R10 2.07164 0.00033 0.00007 0.00086 0.00093 2.07257 R11 2.86024 0.00018 -0.00076 0.00146 0.00071 2.86095 R12 2.31144 -0.00181 -0.00021 -0.00648 -0.00669 2.30475 A1 2.13094 0.00020 -0.00028 0.00134 0.00106 2.13200 A2 2.04604 0.00053 0.00033 0.00293 0.00326 2.04930 A3 2.10621 -0.00073 -0.00005 -0.00427 -0.00432 2.10189 A4 2.10439 -0.00044 0.00021 -0.00205 -0.00183 2.10255 A5 2.08940 0.00022 -0.00011 0.00102 0.00092 2.09032 A6 2.08940 0.00022 -0.00011 0.00102 0.00092 2.09032 A7 2.13094 0.00020 -0.00028 0.00134 0.00106 2.13200 A8 2.04604 0.00053 0.00033 0.00293 0.00326 2.04930 A9 2.10621 -0.00073 -0.00005 -0.00427 -0.00432 2.10189 A10 2.02364 0.00017 0.00049 0.00048 0.00098 2.02461 A11 2.09468 0.00005 -0.00008 0.00022 0.00014 2.09482 A12 2.16487 -0.00021 -0.00041 -0.00070 -0.00111 2.16376 A13 2.02364 0.00017 0.00049 0.00048 0.00098 2.02461 A14 2.09468 0.00005 -0.00008 0.00022 0.00014 2.09482 A15 2.16487 -0.00021 -0.00041 -0.00070 -0.00111 2.16376 A16 2.01075 -0.00005 0.00051 -0.00106 -0.00056 2.01019 A17 2.13622 0.00003 -0.00025 0.00053 0.00028 2.13650 A18 2.13622 0.00003 -0.00025 0.00053 0.00028 2.13650 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.006869 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-1.494348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.219803 -0.663928 2 6 0 0.000000 0.000000 -1.361564 3 6 0 0.000000 -1.219803 -0.663928 4 6 0 0.000000 -1.278094 0.733775 5 6 0 0.000000 1.278094 0.733775 6 1 0 0.000000 2.141557 -1.258357 7 1 0 0.000000 0.000000 -2.453191 8 1 0 0.000000 -2.141557 -1.258357 9 1 0 0.000000 -2.283016 1.173097 10 1 0 0.000000 2.283016 1.173097 11 5 0 0.000000 0.000000 1.545264 12 1 0 0.000000 0.000000 2.764883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405210 0.000000 3 C 2.439606 1.405210 0.000000 4 C 2.862352 2.454377 1.398918 0.000000 5 C 1.398918 2.454377 2.862352 2.556187 0.000000 6 H 1.096802 2.144042 3.413515 3.957600 2.171211 7 H 2.165498 1.091628 2.165498 3.433697 3.433697 8 H 3.413515 2.144042 1.096802 2.171211 3.957600 9 H 3.955301 3.411256 2.122519 1.096756 3.588107 10 H 2.122519 3.411256 3.955301 3.588107 1.096756 11 B 2.523579 2.906827 2.523579 1.513948 1.513948 12 H 3.639322 4.126447 3.639322 2.399776 2.399776 6 7 8 9 10 6 H 0.000000 7 H 2.452325 0.000000 8 H 4.283114 2.452325 0.000000 9 H 5.048645 4.285106 2.435565 0.000000 10 H 2.435565 4.285106 5.048645 4.566033 0.000000 11 B 3.527967 3.998455 3.527967 2.313152 2.313152 12 H 4.557710 5.218074 4.557710 2.783154 2.783154 11 12 11 B 0.000000 12 H 1.219619 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 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283016 -1.160018 10 1 0 0.000000 2.283016 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117781 5.3386145 2.7119073 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 188.3659678785 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: "\\ic.ac.uk\homes\ag3611\Desktop\Aromaticity Comp\BorataBenzene_631G_OPT_SYMM.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: 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) Keep R1 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(RB3LYP) = -219.020529353 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000251655 0.000071099 2 6 0.000000000 0.000000000 -0.000199427 3 6 0.000000000 0.000251655 0.000071099 4 6 0.000000000 -0.000013103 -0.000271222 5 6 0.000000000 0.000013103 -0.000271222 6 1 0.000000000 0.000098099 0.000055359 7 1 0.000000000 0.000000000 0.000061384 8 1 0.000000000 -0.000098099 0.000055359 9 1 0.000000000 0.000013238 0.000066002 10 1 0.000000000 -0.000013238 0.000066002 11 5 0.000000000 0.000000000 0.000730834 12 1 0.000000000 0.000000000 -0.000435267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730834 RMS 0.000173669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435267 RMS 0.000086305 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= -1.79D-05 DEPred=-1.49D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4162D-02 Trust test= 1.20D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02156 0.02252 Eigenvalues --- 0.02420 0.02468 0.02563 0.02688 0.14296 Eigenvalues --- 0.15026 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19396 0.22000 0.22158 0.24719 0.33546 Eigenvalues --- 0.33718 0.33725 0.33739 0.34150 0.36087 Eigenvalues --- 0.42248 0.46452 0.46497 0.46697 0.47271 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.62026111D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24851 -0.24851 Iteration 1 RMS(Cart)= 0.00052051 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.56D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65546 -0.00004 0.00030 -0.00037 -0.00007 2.65539 R2 2.64357 -0.00005 -0.00033 0.00015 -0.00018 2.64339 R3 2.07266 0.00005 0.00040 -0.00016 0.00024 2.07289 R4 2.65546 -0.00004 0.00030 -0.00037 -0.00007 2.65539 R5 2.06288 -0.00006 -0.00004 -0.00021 -0.00024 2.06263 R6 2.64357 -0.00005 -0.00033 0.00015 -0.00018 2.64339 R7 2.07266 0.00005 0.00040 -0.00016 0.00024 2.07289 R8 2.07257 0.00001 0.00023 -0.00016 0.00008 2.07265 R9 2.86095 0.00002 0.00018 0.00009 0.00027 2.86121 R10 2.07257 0.00001 0.00023 -0.00016 0.00008 2.07265 R11 2.86095 0.00002 0.00018 0.00009 0.00027 2.86121 R12 2.30475 -0.00044 -0.00166 -0.00054 -0.00220 2.30255 A1 2.13200 0.00009 0.00026 0.00028 0.00055 2.13254 A2 2.04930 0.00006 0.00081 -0.00019 0.00062 2.04992 A3 2.10189 -0.00015 -0.00107 -0.00009 -0.00116 2.10073 A4 2.10255 -0.00016 -0.00046 -0.00054 -0.00100 2.10156 A5 2.09032 0.00008 0.00023 0.00027 0.00050 2.09081 A6 2.09032 0.00008 0.00023 0.00027 0.00050 2.09081 A7 2.13200 0.00009 0.00026 0.00028 0.00055 2.13254 A8 2.04930 0.00006 0.00081 -0.00019 0.00062 2.04992 A9 2.10189 -0.00015 -0.00107 -0.00009 -0.00116 2.10073 A10 2.02461 0.00003 0.00024 0.00001 0.00025 2.02486 A11 2.09482 0.00008 0.00003 0.00045 0.00048 2.09530 A12 2.16376 -0.00011 -0.00028 -0.00046 -0.00074 2.16302 A13 2.02461 0.00003 0.00024 0.00001 0.00025 2.02486 A14 2.09482 0.00008 0.00003 0.00045 0.00048 2.09530 A15 2.16376 -0.00011 -0.00028 -0.00046 -0.00074 2.16302 A16 2.01019 -0.00018 -0.00014 -0.00093 -0.00107 2.00912 A17 2.13650 0.00009 0.00007 0.00046 0.00053 2.13703 A18 2.13650 0.00009 0.00007 0.00046 0.00053 2.13703 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-1.166387D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3989 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0968 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4052 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0916 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3989 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0968 -DE/DX = 0.0001 ! ! R8 R(4,9) 1.0968 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5139 -DE/DX = 0.0 ! ! R10 R(5,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,11) 1.5139 -DE/DX = 0.0 ! ! R12 R(11,12) 1.2196 -DE/DX = -0.0004 ! ! A1 A(2,1,5) 122.1544 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 117.4162 -DE/DX = 0.0001 ! ! A3 A(5,1,6) 120.4294 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 120.4674 -DE/DX = -0.0002 ! ! A5 A(1,2,7) 119.7663 -DE/DX = 0.0001 ! ! A6 A(3,2,7) 119.7663 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 122.1544 -DE/DX = 0.0001 ! ! A8 A(2,3,8) 117.4162 -DE/DX = 0.0001 ! ! A9 A(4,3,8) 120.4294 -DE/DX = -0.0001 ! ! A10 A(3,4,9) 116.0016 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.0242 -DE/DX = 0.0001 ! ! A12 A(9,4,11) 123.9741 -DE/DX = -0.0001 ! ! A13 A(1,5,10) 116.0016 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.0242 -DE/DX = 0.0001 ! ! A15 A(10,5,11) 123.9741 -DE/DX = -0.0001 ! ! A16 A(4,11,5) 115.1753 -DE/DX = -0.0002 ! ! A17 A(4,11,12) 122.4123 -DE/DX = 0.0001 ! ! A18 A(5,11,12) 122.4123 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) 0.0 -DE/DX = 0.0 ! ! D7 D(6,1,5,10) 0.0 -DE/DX = 0.0 ! ! D8 D(6,1,5,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 0.0 -DE/DX = 0.0 ! ! D15 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D16 D(8,3,4,11) 180.0 -DE/DX = 0.0 ! ! D17 D(3,4,11,5) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,11,12) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,11,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,11,12) 0.0 -DE/DX = 0.0 ! ! D21 D(1,5,11,4) 0.0 -DE/DX = 0.0 ! ! D22 D(1,5,11,12) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,11,4) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,11,12) 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 1.219803 -0.663928 2 6 0 0.000000 0.000000 -1.361564 3 6 0 0.000000 -1.219803 -0.663928 4 6 0 0.000000 -1.278094 0.733775 5 6 0 0.000000 1.278094 0.733775 6 1 0 0.000000 2.141557 -1.258357 7 1 0 0.000000 0.000000 -2.453191 8 1 0 0.000000 -2.141557 -1.258357 9 1 0 0.000000 -2.283016 1.173097 10 1 0 0.000000 2.283016 1.173097 11 5 0 0.000000 0.000000 1.545264 12 1 0 0.000000 0.000000 2.764883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405210 0.000000 3 C 2.439606 1.405210 0.000000 4 C 2.862352 2.454377 1.398918 0.000000 5 C 1.398918 2.454377 2.862352 2.556187 0.000000 6 H 1.096802 2.144042 3.413515 3.957600 2.171211 7 H 2.165498 1.091628 2.165498 3.433697 3.433697 8 H 3.413515 2.144042 1.096802 2.171211 3.957600 9 H 3.955301 3.411256 2.122519 1.096756 3.588107 10 H 2.122519 3.411256 3.955301 3.588107 1.096756 11 B 2.523579 2.906827 2.523579 1.513948 1.513948 12 H 3.639322 4.126447 3.639322 2.399776 2.399776 6 7 8 9 10 6 H 0.000000 7 H 2.452325 0.000000 8 H 4.283114 2.452325 0.000000 9 H 5.048645 4.285106 2.435565 0.000000 10 H 2.435565 4.285106 5.048645 4.566033 0.000000 11 B 3.527967 3.998455 3.527967 2.313152 2.313152 12 H 4.557710 5.218074 4.557710 2.783154 2.783154 11 12 11 B 0.000000 12 H 1.219619 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 1.219803 0.677008 2 6 0 0.000000 0.000000 1.374643 3 6 0 0.000000 -1.219803 0.677008 4 6 0 0.000000 -1.278094 -0.720695 5 6 0 0.000000 1.278094 -0.720695 6 1 0 0.000000 2.141557 1.271436 7 1 0 0.000000 0.000000 2.466271 8 1 0 0.000000 -2.141557 1.271436 9 1 0 0.000000 -2.283016 -1.160018 10 1 0 0.000000 2.283016 -1.160018 11 5 0 0.000000 0.000000 -1.532184 12 1 0 0.000000 0.000000 -2.751803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5117781 5.3386145 2.7119073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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 -- -9.98372 -9.98371 -9.97444 -9.94516 -9.94515 Alpha occ. eigenvalues -- -6.47362 -0.60437 -0.51959 -0.46082 -0.36659 Alpha occ. eigenvalues -- -0.32169 -0.28944 -0.20938 -0.20383 -0.18993 Alpha occ. eigenvalues -- -0.16875 -0.13210 -0.09153 -0.08395 -0.03497 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21464 0.23250 0.26831 0.31516 0.33506 Alpha virt. eigenvalues -- 0.35287 0.35786 0.37024 0.40997 0.45223 Alpha virt. eigenvalues -- 0.48949 0.50931 0.51666 0.61198 0.61767 Alpha virt. eigenvalues -- 0.67919 0.69131 0.73807 0.76094 0.78806 Alpha virt. eigenvalues -- 0.80226 0.80422 0.81751 0.82594 0.83739 Alpha virt. eigenvalues -- 0.85615 0.86857 0.93695 0.98942 1.00631 Alpha virt. eigenvalues -- 1.01159 1.03243 1.03462 1.05579 1.11345 Alpha virt. eigenvalues -- 1.13411 1.16350 1.18782 1.26624 1.28268 Alpha virt. eigenvalues -- 1.30644 1.39435 1.39739 1.40918 1.48854 Alpha virt. eigenvalues -- 1.55981 1.58310 1.61757 1.62213 1.63734 Alpha virt. eigenvalues -- 1.75575 1.84666 1.86780 2.00348 2.06996 Alpha virt. eigenvalues -- 2.07251 2.08965 2.11645 2.11770 2.15271 Alpha virt. eigenvalues -- 2.18631 2.20394 2.28158 2.36365 2.45623 Alpha virt. eigenvalues -- 2.48134 2.50319 2.52051 2.52953 2.53667 Alpha virt. eigenvalues -- 2.58794 2.59217 2.60337 2.66656 2.66829 Alpha virt. eigenvalues -- 2.67683 2.73881 2.74794 2.77924 2.81017 Alpha virt. eigenvalues -- 2.88026 2.91968 2.93062 3.13317 3.19459 Alpha virt. eigenvalues -- 3.24154 3.31581 3.41453 3.42270 3.50917 Alpha virt. eigenvalues -- 3.61980 3.66294 3.86851 4.07516 4.38391 Alpha virt. eigenvalues -- 4.41724 4.61078 4.68175 4.95126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860449 0.528658 -0.039811 -0.031092 0.574260 0.322478 2 C 0.528658 4.989830 0.528658 -0.037461 -0.037461 -0.070232 3 C -0.039811 0.528658 4.860449 0.574260 -0.031092 0.007305 4 C -0.031092 -0.037461 0.574260 4.812674 -0.011643 0.000214 5 C 0.574260 -0.037461 -0.031092 -0.011643 4.812674 -0.052682 6 H 0.322478 -0.070232 0.007305 0.000214 -0.052682 0.836327 7 H -0.054919 0.339916 -0.054919 0.006207 0.006207 -0.009980 8 H 0.007305 -0.070232 0.322478 -0.052682 0.000214 -0.000271 9 H 0.000828 0.008772 -0.043600 0.310778 0.003105 0.000018 10 H -0.043600 0.008772 0.000828 0.003105 0.310778 -0.016062 11 B -0.017401 -0.078104 -0.017401 0.559732 0.559732 0.009113 12 H 0.001135 0.001585 0.001135 -0.026298 -0.026298 -0.000189 7 8 9 10 11 12 1 C -0.054919 0.007305 0.000828 -0.043600 -0.017401 0.001135 2 C 0.339916 -0.070232 0.008772 0.008772 -0.078104 0.001585 3 C -0.054919 0.322478 -0.043600 0.000828 -0.017401 0.001135 4 C 0.006207 -0.052682 0.310778 0.003105 0.559732 -0.026298 5 C 0.006207 0.000214 0.003105 0.310778 0.559732 -0.026298 6 H -0.009980 -0.000271 0.000018 -0.016062 0.009113 -0.000189 7 H 0.803918 -0.009980 -0.000283 -0.000283 0.000676 0.000012 8 H -0.009980 0.836327 -0.016062 0.000018 0.009113 -0.000189 9 H -0.000283 -0.016062 0.840459 -0.000154 -0.060546 -0.002390 10 H -0.000283 0.000018 -0.000154 0.840459 -0.060546 -0.002390 11 B 0.000676 0.009113 -0.060546 -0.060546 3.844345 0.320758 12 H 0.000012 -0.000189 -0.002390 -0.002390 0.320758 0.958280 Mulliken charges: 1 1 C -0.108290 2 C -0.112701 3 C -0.108290 4 C -0.107795 5 C -0.107795 6 H -0.026040 7 H -0.026572 8 H -0.026040 9 H -0.040926 10 H -0.040926 11 B -0.069474 12 H -0.225153 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134330 2 C -0.139273 3 C -0.134330 4 C -0.148721 5 C -0.148721 11 B -0.294627 Electronic spatial extent (au): = 498.9297 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8492 Tot= 2.8492 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9741 YY= -43.8499 ZZ= -49.9740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2919 YY= 1.4161 ZZ= -4.7080 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.4338 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6240 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6417 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1669 YYYY= -364.7974 ZZZZ= -431.2528 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9567 XXZZ= -73.2468 YYZZ= -124.8713 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883659678785D+02 E-N=-8.921618667195D+02 KE= 2.169326095179D+02 Symmetry A1 KE= 1.339782822131D+02 Symmetry A2 KE= 2.150296124743D+00 Symmetry B1 KE= 3.751982004504D+00 Symmetry B2 KE= 7.705204917555D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AG361 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BorataBenze ne_OPT_SYMM||-1,1|C,0.,1.2198029828,-0.6639282646|C,0.,0.,-1.361563599 2|C,0.,-1.2198029828,-0.6639282646|C,0.,-1.278093518,0.733774538|C,0., 1.278093518,0.733774538|H,0.,2.1415569935,-1.2583565657|H,0.,0.,-2.453 1914016|H,0.,-2.1415569935,-1.2583565657|H,0.,-2.2830164831,1.17309732 79|H,0.,2.2830164831,1.1730973279|B,0.,0.,1.5452637107|H,0.,0.,2.76488 29587||Version=EM64W-G09RevD.01|State=1-A1|HF=-219.0205294|RMSD=3.676e -009|RMSF=1.737e-004|Dipole=0.,0.,-1.1209733|Quadrupole=2.4474683,1.05 28129,-3.5002812,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:15:03 2013.