Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2296. 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 13-Oct-2013 ****************************************** %chk=H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation(constra ined)_alix.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 optimisation (constrained) ---------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 1.2077 -0.73226 C 0. -1.2077 -0.73226 C 0. -1.20768 0.66431 C 0. 0. 1.36088 C 0. 1.20768 0.66431 H 0. 2.15961 -1.28272 H 0. 0. -2.52872 H 0. -2.15961 -1.28272 H 0. -2.15989 1.2144 H 0. 0. 2.46064 H 0. 2.15989 1.2144 B 0. 0. -1.42906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3966 estimate D2E/DX2 ! ! R2 R(1,6) 1.0996 estimate D2E/DX2 ! ! R3 R(1,12) 1.3943 estimate D2E/DX2 ! ! R4 R(2,3) 1.3966 estimate D2E/DX2 ! ! R5 R(2,8) 1.0996 estimate D2E/DX2 ! ! R6 R(2,12) 1.3943 estimate D2E/DX2 ! ! R7 R(3,4) 1.3942 estimate D2E/DX2 ! ! R8 R(3,9) 1.0997 estimate D2E/DX2 ! ! R9 R(4,5) 1.3942 estimate D2E/DX2 ! ! R10 R(4,10) 1.0998 estimate D2E/DX2 ! ! R11 R(5,11) 1.0997 estimate D2E/DX2 ! ! R12 R(7,12) 1.0997 estimate D2E/DX2 ! ! A1 A(5,1,6) 120.0403 estimate D2E/DX2 ! ! A2 A(5,1,12) 119.9828 estimate D2E/DX2 ! ! A3 A(6,1,12) 119.9769 estimate D2E/DX2 ! ! A4 A(3,2,8) 120.0403 estimate D2E/DX2 ! ! A5 A(3,2,12) 119.9828 estimate D2E/DX2 ! ! A6 A(8,2,12) 119.9769 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9764 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0143 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0093 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0487 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9757 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.9757 estimate D2E/DX2 ! ! A13 A(1,5,4) 119.9764 estimate D2E/DX2 ! ! A14 A(1,5,11) 120.0143 estimate D2E/DX2 ! ! A15 A(4,5,11) 120.0093 estimate D2E/DX2 ! ! A16 A(1,12,2) 120.0328 estimate D2E/DX2 ! ! A17 A(1,12,7) 119.9836 estimate D2E/DX2 ! ! A18 A(2,12,7) 119.9836 estimate D2E/DX2 ! ! D1 D(6,1,5,4) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,5,11) 0.0 estimate D2E/DX2 ! ! D3 D(12,1,5,4) 0.0 estimate D2E/DX2 ! ! D4 D(12,1,5,11) 180.0 estimate D2E/DX2 ! ! D5 D(5,1,12,2) 0.0 estimate D2E/DX2 ! ! D6 D(5,1,12,7) 180.0 estimate D2E/DX2 ! ! D7 D(6,1,12,2) 180.0 estimate D2E/DX2 ! ! D8 D(6,1,12,7) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(12,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(12,2,3,9) 180.0 estimate D2E/DX2 ! ! D13 D(3,2,12,1) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,12,7) 180.0 estimate D2E/DX2 ! ! D15 D(8,2,12,1) 180.0 estimate D2E/DX2 ! ! D16 D(8,2,12,7) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D19 D(9,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D23 D(10,4,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207699 -0.732256 2 6 0 0.000000 -1.207699 -0.732256 3 6 0 0.000000 -1.207680 0.664314 4 6 0 0.000000 0.000000 1.360884 5 6 0 0.000000 1.207680 0.664314 6 1 0 0.000000 2.159610 -1.282718 7 1 0 0.000000 0.000000 -2.528716 8 1 0 0.000000 -2.159610 -1.282718 9 1 0 0.000000 -2.159886 1.214405 10 1 0 0.000000 0.000000 2.460645 11 1 0 0.000000 2.159886 1.214405 12 5 0 0.000000 0.000000 -1.429061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.415397 0.000000 3 C 2.790065 1.396570 0.000000 4 C 2.416562 2.416562 1.394167 0.000000 5 C 1.396570 2.790065 2.415359 1.394167 0.000000 6 H 1.099610 3.412004 3.889675 3.413583 2.167281 7 H 2.164672 2.164672 3.413786 3.889601 3.413786 8 H 3.412004 1.099610 2.167281 3.413583 3.889675 9 H 3.889745 2.167060 1.099680 2.164847 3.412198 10 H 3.413672 3.413672 2.164554 1.099761 2.164554 11 H 2.167060 3.889745 3.412198 2.164847 1.099680 12 B 1.394300 1.394300 2.416756 2.789945 2.416756 6 7 8 9 10 6 H 0.000000 7 H 2.493276 0.000000 8 H 4.319219 2.493276 0.000000 9 H 4.989355 4.321581 2.497123 0.000000 10 H 4.321653 4.989361 4.321653 2.493636 0.000000 11 H 2.497123 4.321581 4.989355 4.319772 2.493636 12 B 2.164562 1.099655 2.164562 3.413652 3.889706 11 12 11 H 0.000000 12 B 3.413652 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 1.207699 -0.732256 2 6 0 0.000000 -1.207699 -0.732256 3 6 0 0.000000 -1.207680 0.664314 4 6 0 0.000000 0.000000 1.360884 5 6 0 0.000000 1.207680 0.664314 6 1 0 0.000000 2.159610 -1.282718 7 1 0 0.000000 0.000000 -2.528716 8 1 0 0.000000 -2.159610 -1.282718 9 1 0 0.000000 -2.159886 1.214405 10 1 0 0.000000 0.000000 2.460645 11 1 0 0.000000 2.159886 1.214405 12 5 0 0.000000 0.000000 -1.429061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8100537 5.6903929 2.8748004 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 193.2949506312 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) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) 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) = -218.990209211 A.U. after 13 cycles NFock= 13 Conv=0.92D-08 -V/T= 2.0063 ********************************************************************** 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) (B2) (A1) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.97852 -9.97850 -9.97266 -9.92659 -9.92657 Alpha occ. eigenvalues -- -6.41766 -0.60871 -0.51499 -0.46287 -0.36623 Alpha occ. eigenvalues -- -0.32528 -0.29244 -0.20247 -0.20028 -0.19575 Alpha occ. eigenvalues -- -0.17103 -0.13557 -0.08243 -0.07960 -0.03013 Alpha occ. eigenvalues -- 0.00500 Alpha virt. eigenvalues -- 0.21938 0.24680 0.27076 0.31959 0.33854 Alpha virt. eigenvalues -- 0.35375 0.35569 0.39651 0.45100 0.47663 Alpha virt. eigenvalues -- 0.50439 0.51397 0.52208 0.61127 0.62468 Alpha virt. eigenvalues -- 0.66485 0.68060 0.73474 0.76487 0.78881 Alpha virt. eigenvalues -- 0.80356 0.80756 0.81700 0.86507 0.87177 Alpha virt. eigenvalues -- 0.92431 0.93056 0.95035 1.00200 1.00375 Alpha virt. eigenvalues -- 1.02511 1.03082 1.05157 1.09431 1.11586 Alpha virt. eigenvalues -- 1.13060 1.21502 1.28042 1.28650 1.30305 Alpha virt. eigenvalues -- 1.34215 1.41557 1.41744 1.41789 1.49952 Alpha virt. eigenvalues -- 1.57005 1.60046 1.62191 1.62582 1.64702 Alpha virt. eigenvalues -- 1.75677 1.88668 1.93487 2.08588 2.10872 Alpha virt. eigenvalues -- 2.14669 2.15667 2.15835 2.16016 2.21323 Alpha virt. eigenvalues -- 2.21782 2.26215 2.27300 2.44574 2.51807 Alpha virt. eigenvalues -- 2.52615 2.55095 2.56235 2.58585 2.60141 Alpha virt. eigenvalues -- 2.60782 2.60907 2.61900 2.68029 2.69368 Alpha virt. eigenvalues -- 2.69972 2.74808 2.79029 2.79063 2.85932 Alpha virt. eigenvalues -- 2.96845 2.99592 3.03981 3.19348 3.25269 Alpha virt. eigenvalues -- 3.28470 3.40809 3.42365 3.46393 3.55325 Alpha virt. eigenvalues -- 3.69999 3.72923 3.89517 4.19769 4.42341 Alpha virt. eigenvalues -- 4.42795 4.66761 4.70822 5.01085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.677947 -0.008200 -0.035842 -0.026811 0.587139 0.313721 2 C -0.008200 4.677947 0.587139 -0.026811 -0.035842 0.004356 3 C -0.035842 0.587139 4.888686 0.513179 -0.039149 0.001085 4 C -0.026811 -0.026811 0.513179 5.032177 0.513179 0.009238 5 C 0.587139 -0.035842 -0.039149 0.513179 4.888686 -0.046664 6 H 0.313721 0.004356 0.001085 0.009238 -0.046664 0.861309 7 H -0.028600 -0.028600 0.001286 0.003304 0.001286 -0.007034 8 H 0.004356 0.313721 -0.046664 0.009238 0.001085 -0.000328 9 H 0.000246 -0.054819 0.321013 -0.075803 0.007546 0.000023 10 H 0.005774 0.005774 -0.056063 0.341970 -0.056063 -0.000263 11 H -0.054819 0.000246 0.007546 -0.075803 0.321013 -0.015188 12 B 0.591164 0.591164 -0.015603 -0.109732 -0.015603 -0.069723 7 8 9 10 11 12 1 C -0.028600 0.004356 0.000246 0.005774 -0.054819 0.591164 2 C -0.028600 0.313721 -0.054819 0.005774 0.000246 0.591164 3 C 0.001286 -0.046664 0.321013 -0.056063 0.007546 -0.015603 4 C 0.003304 0.009238 -0.075803 0.341970 -0.075803 -0.109732 5 C 0.001286 0.001085 0.007546 -0.056063 0.321013 -0.015603 6 H -0.007034 -0.000328 0.000023 -0.000263 -0.015188 -0.069723 7 H 0.960731 -0.007034 -0.000399 0.000031 -0.000399 0.304912 8 H -0.007034 0.861309 -0.015188 -0.000263 0.000023 -0.069723 9 H -0.000399 -0.015188 0.846784 -0.009903 -0.000212 0.012223 10 H 0.000031 -0.000263 -0.009903 0.807563 -0.009903 0.001021 11 H -0.000399 0.000023 -0.000212 -0.009903 0.846784 0.012223 12 B 0.304912 -0.069723 0.012223 0.001021 0.012223 3.961731 Mulliken charges: 1 1 C -0.026074 2 C -0.026074 3 C -0.126613 4 C -0.107326 5 C -0.126613 6 H -0.050532 7 H -0.199483 8 H -0.050532 9 H -0.031510 10 H -0.029674 11 H -0.031510 12 B -0.194057 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076607 2 C -0.076607 3 C -0.158123 4 C -0.137001 5 C -0.158123 12 B -0.393540 Electronic spatial extent (au): = 475.7397 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.5915 Tot= 2.5915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3530 YY= -43.5120 ZZ= -48.7390 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1817 YY= 1.0227 ZZ= -4.2044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.0311 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7115 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8850 YYYY= -348.3746 ZZZZ= -394.8366 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1465 XXZZ= -68.6729 YYZZ= -117.3693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932949506312D+02 E-N=-9.027796845332D+02 KE= 2.176218527275D+02 Symmetry A1 KE= 1.343866049933D+02 Symmetry A2 KE= 2.163399064645D+00 Symmetry B1 KE= 3.779062292945D+00 Symmetry B2 KE= 7.729278637657D+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 0.075581274 0.039379915 2 6 0.000000000 -0.075581274 0.039379915 3 6 0.000000000 -0.015094112 -0.003817002 4 6 0.000000000 0.000000000 0.019249594 5 6 0.000000000 0.015094112 -0.003817002 6 1 0.000000000 0.004048913 0.008376050 7 1 0.000000000 0.000000000 -0.069201101 8 1 0.000000000 -0.004048913 0.008376050 9 1 0.000000000 0.003614509 0.002556500 10 1 0.000000000 0.000000000 -0.004545967 11 1 0.000000000 -0.003614509 0.002556500 12 5 0.000000000 0.000000000 -0.038493452 ------------------------------------------------------------------- Cartesian Forces: Max 0.075581274 RMS 0.024656232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093790508 RMS 0.021476048 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02147 0.02150 0.02157 0.02166 0.02255 Eigenvalues --- 0.02389 0.02441 0.02582 0.02693 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33725 0.42000 Eigenvalues --- 0.42225 0.46194 0.46464 0.46590 0.46590 RFO step: Lambda=-5.38013701D-02 EMin= 2.14736845D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.06516557 RMS(Int)= 0.00116036 Iteration 2 RMS(Cart)= 0.00150688 RMS(Int)= 0.00021871 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00021871 ClnCor: largest displacement from symmetrization is 1.33D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 0.00609 0.00000 0.01019 0.01018 2.64932 R2 2.07796 -0.00069 0.00000 -0.00152 -0.00152 2.07644 R3 2.63485 0.09379 0.00000 0.16171 0.16204 2.79689 R4 2.63914 0.00609 0.00000 0.01019 0.01018 2.64932 R5 2.07796 -0.00069 0.00000 -0.00152 -0.00152 2.07644 R6 2.63485 0.09379 0.00000 0.16171 0.16204 2.79689 R7 2.63459 0.01571 0.00000 0.02014 0.01981 2.65440 R8 2.07809 -0.00185 0.00000 -0.00409 -0.00409 2.07401 R9 2.63459 0.01571 0.00000 0.02014 0.01981 2.65440 R10 2.07825 -0.00455 0.00000 -0.01004 -0.01004 2.06821 R11 2.07809 -0.00185 0.00000 -0.00409 -0.00409 2.07401 R12 2.07805 0.06920 0.00000 0.15273 0.15273 2.23078 A1 2.09510 -0.00767 0.00000 -0.03843 -0.03860 2.05650 A2 2.09410 -0.00394 0.00000 -0.00095 -0.00062 2.09348 A3 2.09399 0.01161 0.00000 0.03938 0.03922 2.13321 A4 2.09510 -0.00767 0.00000 -0.03843 -0.03860 2.05650 A5 2.09410 -0.00394 0.00000 -0.00095 -0.00062 2.09348 A6 2.09399 0.01161 0.00000 0.03938 0.03922 2.13321 A7 2.09398 0.00953 0.00000 0.01858 0.01823 2.11221 A8 2.09464 -0.00059 0.00000 0.00758 0.00775 2.10240 A9 2.09456 -0.00894 0.00000 -0.02616 -0.02598 2.06857 A10 2.09524 0.01332 0.00000 0.01911 0.01843 2.11368 A11 2.09397 -0.00666 0.00000 -0.00956 -0.00922 2.08475 A12 2.09397 -0.00666 0.00000 -0.00956 -0.00922 2.08475 A13 2.09398 0.00953 0.00000 0.01858 0.01823 2.11221 A14 2.09464 -0.00059 0.00000 0.00758 0.00775 2.10240 A15 2.09456 -0.00894 0.00000 -0.02616 -0.02598 2.06857 A16 2.09497 -0.02451 0.00000 -0.05436 -0.05366 2.04131 A17 2.09411 0.01225 0.00000 0.02718 0.02683 2.12094 A18 2.09411 0.01225 0.00000 0.02718 0.02683 2.12094 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093791 0.000450 NO RMS Force 0.021476 0.000300 NO Maximum Displacement 0.293446 0.001800 NO RMS Displacement 0.064827 0.001200 NO Predicted change in Energy=-2.879203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261670 -0.729745 2 6 0 0.000000 -1.261670 -0.729745 3 6 0 0.000000 -1.223175 0.671685 4 6 0 0.000000 0.000000 1.362248 5 6 0 0.000000 1.223175 0.671685 6 1 0 0.000000 2.247114 -1.215828 7 1 0 0.000000 0.000000 -2.684001 8 1 0 0.000000 -2.247114 -1.215828 9 1 0 0.000000 -2.153600 1.253798 10 1 0 0.000000 0.000000 2.456698 11 1 0 0.000000 2.153600 1.253798 12 5 0 0.000000 0.000000 -1.503525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.523340 0.000000 3 C 2.852799 1.401958 0.000000 4 C 2.442999 2.442999 1.404648 0.000000 5 C 1.401958 2.852799 2.446351 1.404648 0.000000 6 H 1.098807 3.542293 3.950394 3.419941 2.147360 7 H 2.326140 2.326140 3.571664 4.046249 3.571664 8 H 3.542293 1.098807 2.147360 3.419941 3.950394 9 H 3.949495 2.174852 1.097518 2.156329 3.426583 10 H 3.427131 3.427131 2.163892 1.094450 2.163892 11 H 2.174852 3.949495 3.426583 2.156329 1.097518 12 B 1.480050 1.480050 2.495535 2.865773 2.495535 6 7 8 9 10 6 H 0.000000 7 H 2.684223 0.000000 8 H 4.494228 2.684223 0.000000 9 H 5.046319 4.488235 2.471395 0.000000 10 H 4.305457 5.140699 4.305457 2.466772 0.000000 11 H 2.471395 4.488235 5.046319 4.307201 2.466772 12 B 2.265456 1.180476 2.265456 3.498689 3.960223 11 12 11 H 0.000000 12 B 3.498689 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 1.261670 -0.725057 2 6 0 0.000000 -1.261670 -0.725057 3 6 0 0.000000 -1.223175 0.676373 4 6 0 0.000000 0.000000 1.366936 5 6 0 0.000000 1.223175 0.676373 6 1 0 0.000000 2.247114 -1.211139 7 1 0 0.000000 0.000000 -2.679313 8 1 0 0.000000 -2.247114 -1.211139 9 1 0 0.000000 -2.153600 1.258486 10 1 0 0.000000 0.000000 2.461386 11 1 0 0.000000 2.153600 1.258486 12 5 0 0.000000 0.000000 -1.498837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6018851 5.3971630 2.7488094 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 189.4351717897 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= 1.17D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation(constrained)_alix.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) (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) = -219.017986645 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.016595641 0.010964845 2 6 0.000000000 -0.016595641 0.010964845 3 6 0.000000000 -0.000917891 -0.005171830 4 6 0.000000000 0.000000000 0.007025612 5 6 0.000000000 0.000917891 -0.005171830 6 1 0.000000000 0.000681772 0.003769389 7 1 0.000000000 0.000000000 -0.018188445 8 1 0.000000000 -0.000681772 0.003769389 9 1 0.000000000 0.001487277 0.000867495 10 1 0.000000000 0.000000000 -0.001361491 11 1 0.000000000 -0.001487277 0.000867495 12 5 0.000000000 0.000000000 -0.008335474 ------------------------------------------------------------------- Cartesian Forces: Max 0.018188445 RMS 0.006085627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021311916 RMS 0.005191927 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= -2.78D-02 DEPred=-2.88D-02 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9996D-01 Trust test= 9.65D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02150 0.02158 0.02166 0.02251 Eigenvalues --- 0.02404 0.02455 0.02571 0.02693 0.15929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21767 0.22000 0.22030 0.33445 0.33709 Eigenvalues --- 0.33718 0.33718 0.33725 0.33854 0.41626 Eigenvalues --- 0.42166 0.45962 0.46461 0.46591 0.48336 RFO step: Lambda=-7.22985311D-04 EMin= 2.14702014D-02 Quartic linear search produced a step of 0.42556. Iteration 1 RMS(Cart)= 0.03385333 RMS(Int)= 0.00057449 Iteration 2 RMS(Cart)= 0.00069634 RMS(Int)= 0.00014923 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014923 ClnCor: largest displacement from symmetrization is 8.13D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64932 -0.00146 0.00433 -0.00911 -0.00479 2.64453 R2 2.07644 -0.00106 -0.00065 -0.00378 -0.00443 2.07201 R3 2.79689 0.02131 0.06896 -0.00505 0.06413 2.86102 R4 2.64932 -0.00146 0.00433 -0.00911 -0.00479 2.64453 R5 2.07644 -0.00106 -0.00065 -0.00378 -0.00443 2.07201 R6 2.79689 0.02131 0.06896 -0.00505 0.06413 2.86102 R7 2.65440 0.00125 0.00843 -0.00844 -0.00024 2.65416 R8 2.07401 -0.00080 -0.00174 -0.00158 -0.00331 2.07070 R9 2.65440 0.00125 0.00843 -0.00844 -0.00024 2.65416 R10 2.06821 -0.00136 -0.00427 -0.00132 -0.00559 2.06262 R11 2.07401 -0.00080 -0.00174 -0.00158 -0.00331 2.07070 R12 2.23078 0.01819 0.06500 0.00932 0.07432 2.30509 A1 2.05650 -0.00361 -0.01643 -0.02080 -0.03734 2.01916 A2 2.09348 -0.00043 -0.00026 0.00439 0.00435 2.09782 A3 2.13321 0.00404 0.01669 0.01642 0.03299 2.16620 A4 2.05650 -0.00361 -0.01643 -0.02080 -0.03734 2.01916 A5 2.09348 -0.00043 -0.00026 0.00439 0.00435 2.09782 A6 2.13321 0.00404 0.01669 0.01642 0.03299 2.16620 A7 2.11221 0.00397 0.00776 0.01115 0.01867 2.13088 A8 2.10240 -0.00041 0.00330 0.00181 0.00523 2.10763 A9 2.06857 -0.00357 -0.01106 -0.01296 -0.02390 2.04467 A10 2.11368 0.00052 0.00784 -0.01807 -0.01070 2.10298 A11 2.08475 -0.00026 -0.00392 0.00904 0.00535 2.09010 A12 2.08475 -0.00026 -0.00392 0.00904 0.00535 2.09010 A13 2.11221 0.00397 0.00776 0.01115 0.01867 2.13088 A14 2.10240 -0.00041 0.00330 0.00181 0.00523 2.10763 A15 2.06857 -0.00357 -0.01106 -0.01296 -0.02390 2.04467 A16 2.04131 -0.00761 -0.02283 -0.01299 -0.03534 2.00598 A17 2.12094 0.00381 0.01142 0.00650 0.01767 2.13860 A18 2.12094 0.00381 0.01142 0.00650 0.01767 2.13860 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021312 0.000450 NO RMS Force 0.005192 0.000300 NO Maximum Displacement 0.151658 0.001800 NO RMS Displacement 0.033757 0.001200 NO Predicted change in Energy=-1.820784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.276412 -0.730254 2 6 0 0.000000 -1.276412 -0.730254 3 6 0 0.000000 -1.219355 0.668005 4 6 0 0.000000 0.000000 1.365037 5 6 0 0.000000 1.219355 0.668005 6 1 0 0.000000 2.283055 -1.164882 7 1 0 0.000000 0.000000 -2.764255 8 1 0 0.000000 -2.283055 -1.164882 9 1 0 0.000000 -2.137352 1.266321 10 1 0 0.000000 0.000000 2.456530 11 1 0 0.000000 2.137352 1.266321 12 5 0 0.000000 0.000000 -1.544453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.552825 0.000000 3 C 2.860766 1.399423 0.000000 4 C 2.453461 2.453461 1.404521 0.000000 5 C 1.399423 2.860766 2.438710 1.404521 0.000000 6 H 1.096463 3.585904 3.953018 3.407760 2.119182 7 H 2.401331 2.401331 3.642422 4.129292 3.642422 8 H 3.585904 1.096463 2.119182 3.407760 3.953018 9 H 3.954756 2.174288 1.095765 2.139630 3.409613 10 H 3.432902 3.432902 2.164636 1.091493 2.164636 11 H 2.174288 3.954756 3.409613 2.139630 1.095765 12 B 1.513984 1.513984 2.526222 2.909489 2.526222 6 7 8 9 10 6 H 0.000000 7 H 2.787532 0.000000 8 H 4.566109 2.787532 0.000000 9 H 5.044873 4.562217 2.435565 0.000000 10 H 4.281000 5.220785 4.281000 2.446399 0.000000 11 H 2.435565 4.562217 5.044873 4.274704 2.446399 12 B 2.314393 1.219803 2.314393 3.531108 4.000982 11 12 11 H 0.000000 12 B 3.531108 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 1.276412 -0.720891 2 6 0 0.000000 -1.276412 -0.720891 3 6 0 0.000000 -1.219355 0.677368 4 6 0 0.000000 0.000000 1.374399 5 6 0 0.000000 1.219355 0.677368 6 1 0 0.000000 2.283055 -1.155519 7 1 0 0.000000 0.000000 -2.754892 8 1 0 0.000000 -2.283055 -1.155519 9 1 0 0.000000 -2.137352 1.275684 10 1 0 0.000000 0.000000 2.465893 11 1 0 0.000000 2.137352 1.275684 12 5 0 0.000000 0.000000 -1.535090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043347 5.3479474 2.7125071 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 188.3932687112 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: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation(constrained)_alix.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) = -219.020507790 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 0.000972966 0.000790567 2 6 0.000000000 -0.000972966 0.000790567 3 6 0.000000000 0.001235472 -0.000453341 4 6 0.000000000 0.000000000 0.000447089 5 6 0.000000000 -0.001235472 -0.000453341 6 1 0.000000000 0.000109030 -0.000592681 7 1 0.000000000 0.000000000 0.000640593 8 1 0.000000000 -0.000109030 -0.000592681 9 1 0.000000000 -0.001006796 -0.000344088 10 1 0.000000000 0.000000000 0.000090349 11 1 0.000000000 0.001006796 -0.000344088 12 5 0.000000000 0.000000000 0.000021058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235472 RMS 0.000532718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000963228 RMS 0.000395488 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= -2.52D-03 DEPred=-1.82D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5327D-01 Trust test= 1.38D+00 RLast= 1.51D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02147 0.02149 0.02158 0.02166 0.02247 Eigenvalues --- 0.02417 0.02467 0.02565 0.02693 0.15403 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16121 Eigenvalues --- 0.21428 0.22000 0.22054 0.30343 0.33709 Eigenvalues --- 0.33718 0.33725 0.33735 0.33789 0.39413 Eigenvalues --- 0.42156 0.45226 0.46457 0.46591 0.46789 RFO step: Lambda=-3.27449759D-05 EMin= 2.14677212D-02 Quartic linear search produced a step of -0.03830. Iteration 1 RMS(Cart)= 0.00292307 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 ClnCor: largest displacement from symmetrization is 9.45D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64453 -0.00049 0.00018 -0.00119 -0.00100 2.64352 R2 2.07201 0.00034 0.00017 0.00082 0.00099 2.07300 R3 2.86102 0.00002 -0.00246 0.00201 -0.00045 2.86057 R4 2.64453 -0.00049 0.00018 -0.00119 -0.00100 2.64352 R5 2.07201 0.00034 0.00017 0.00082 0.00099 2.07300 R6 2.86102 0.00002 -0.00246 0.00201 -0.00045 2.86057 R7 2.65416 0.00067 0.00001 0.00146 0.00147 2.65563 R8 2.07070 0.00066 0.00013 0.00177 0.00190 2.07259 R9 2.65416 0.00067 0.00001 0.00146 0.00147 2.65563 R10 2.06262 0.00009 0.00021 0.00009 0.00030 2.06292 R11 2.07070 0.00066 0.00013 0.00177 0.00190 2.07259 R12 2.30509 -0.00064 -0.00285 0.00044 -0.00241 2.30269 A1 2.01916 0.00073 0.00143 0.00310 0.00453 2.02369 A2 2.09782 -0.00041 -0.00017 -0.00185 -0.00202 2.09581 A3 2.16620 -0.00031 -0.00126 -0.00125 -0.00251 2.16369 A4 2.01916 0.00073 0.00143 0.00310 0.00453 2.02369 A5 2.09782 -0.00041 -0.00017 -0.00185 -0.00202 2.09581 A6 2.16620 -0.00031 -0.00126 -0.00125 -0.00251 2.16369 A7 2.13088 0.00019 -0.00072 0.00155 0.00084 2.13173 A8 2.10763 -0.00096 -0.00020 -0.00561 -0.00581 2.10181 A9 2.04467 0.00077 0.00092 0.00406 0.00497 2.04964 A10 2.10298 -0.00026 0.00041 -0.00115 -0.00074 2.10224 A11 2.09010 0.00013 -0.00020 0.00058 0.00037 2.09047 A12 2.09010 0.00013 -0.00020 0.00058 0.00037 2.09047 A13 2.13088 0.00019 -0.00072 0.00155 0.00084 2.13173 A14 2.10763 -0.00096 -0.00020 -0.00561 -0.00581 2.10181 A15 2.04467 0.00077 0.00092 0.00406 0.00497 2.04964 A16 2.00598 0.00070 0.00135 0.00174 0.00309 2.00906 A17 2.13860 -0.00035 -0.00068 -0.00087 -0.00154 2.13706 A18 2.13860 -0.00035 -0.00068 -0.00087 -0.00154 2.13706 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.008472 0.001800 NO RMS Displacement 0.002924 0.001200 NO Predicted change in Energy=-1.976563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.729141 2 6 0 0.000000 -1.277469 -0.729141 3 6 0 0.000000 -1.219773 0.668561 4 6 0 0.000000 0.000000 1.366429 5 6 0 0.000000 1.219773 0.668561 6 1 0 0.000000 2.282818 -1.168058 7 1 0 0.000000 0.000000 -2.759772 8 1 0 0.000000 -2.282818 -1.168058 9 1 0 0.000000 -2.141796 1.262511 10 1 0 0.000000 0.000000 2.458081 11 1 0 0.000000 2.141796 1.262511 12 5 0 0.000000 0.000000 -1.541242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554937 0.000000 3 C 2.861781 1.398893 0.000000 4 C 2.454250 2.454250 1.405300 0.000000 5 C 1.398893 2.861781 2.439547 1.405300 0.000000 6 H 1.096985 3.587240 3.954910 3.410994 2.122082 7 H 2.399039 2.399039 3.638862 4.126201 3.638862 8 H 3.587240 1.096985 2.122082 3.410994 3.954910 9 H 3.957025 2.171115 1.096769 2.144315 3.413638 10 H 3.433703 3.433703 2.165694 1.091652 2.165694 11 H 2.171115 3.957025 3.413638 2.144315 1.096769 12 B 1.513748 1.513748 2.524099 2.907671 2.524099 6 7 8 9 10 6 H 0.000000 7 H 2.782951 0.000000 8 H 4.565637 2.782951 0.000000 9 H 5.048255 4.556978 2.434656 0.000000 10 H 4.284874 5.217853 4.284874 2.452892 0.000000 11 H 2.434656 4.556978 5.048255 4.283592 2.452892 12 B 2.313121 1.218530 2.313121 3.528218 3.999323 11 12 11 H 0.000000 12 B 3.528218 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 1.277469 -0.720668 2 6 0 0.000000 -1.277469 -0.720668 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282818 -1.159585 7 1 0 0.000000 0.000000 -2.751299 8 1 0 0.000000 -2.282818 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532769 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104302 5.3408614 2.7121604 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 188.3734634273 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: "H:\3rdyearlab\mini project\boratabenzene\boratabenzene optimisation(constrained)_alix.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) = -219.020529807 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.000428896 0.000202612 2 6 0.000000000 -0.000428896 0.000202612 3 6 0.000000000 0.000426414 -0.000040505 4 6 0.000000000 0.000000000 0.000159918 5 6 0.000000000 -0.000426414 -0.000040505 6 1 0.000000000 -0.000122799 -0.000063600 7 1 0.000000000 0.000000000 0.000031338 8 1 0.000000000 0.000122799 -0.000063600 9 1 0.000000000 -0.000091900 -0.000039214 10 1 0.000000000 0.000000000 -0.000074864 11 1 0.000000000 0.000091900 -0.000039214 12 5 0.000000000 0.000000000 -0.000234978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428896 RMS 0.000163515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157662 RMS 0.000070521 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= -2.20D-05 DEPred=-1.98D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4193D-02 Trust test= 1.11D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02158 0.02166 0.02247 Eigenvalues --- 0.02416 0.02466 0.02566 0.02693 0.13505 Eigenvalues --- 0.15832 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21117 0.22000 0.22083 0.30394 0.33434 Eigenvalues --- 0.33714 0.33718 0.33725 0.34358 0.39387 Eigenvalues --- 0.42162 0.46457 0.46525 0.46591 0.46790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.93244206D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10524 -0.10524 Iteration 1 RMS(Cart)= 0.00032711 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.34D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64352 -0.00003 -0.00011 0.00001 -0.00010 2.64343 R2 2.07300 -0.00009 0.00010 -0.00037 -0.00027 2.07273 R3 2.86057 0.00015 -0.00005 0.00049 0.00044 2.86101 R4 2.64352 -0.00003 -0.00011 0.00001 -0.00010 2.64343 R5 2.07300 -0.00009 0.00010 -0.00037 -0.00027 2.07273 R6 2.86057 0.00015 -0.00005 0.00049 0.00044 2.86101 R7 2.65563 -0.00010 0.00015 -0.00038 -0.00023 2.65540 R8 2.07259 0.00006 0.00020 0.00003 0.00023 2.07282 R9 2.65563 -0.00010 0.00015 -0.00038 -0.00023 2.65540 R10 2.06292 -0.00007 0.00003 -0.00028 -0.00024 2.06268 R11 2.07259 0.00006 0.00020 0.00003 0.00023 2.07282 R12 2.30269 -0.00003 -0.00025 0.00017 -0.00009 2.30260 A1 2.02369 0.00015 0.00048 0.00053 0.00100 2.02469 A2 2.09581 -0.00007 -0.00021 -0.00013 -0.00034 2.09547 A3 2.16369 -0.00008 -0.00026 -0.00040 -0.00066 2.16303 A4 2.02369 0.00015 0.00048 0.00053 0.00100 2.02469 A5 2.09581 -0.00007 -0.00021 -0.00013 -0.00034 2.09547 A6 2.16369 -0.00008 -0.00026 -0.00040 -0.00066 2.16303 A7 2.13173 0.00014 0.00009 0.00061 0.00070 2.13242 A8 2.10181 -0.00016 -0.00061 -0.00045 -0.00107 2.10075 A9 2.04964 0.00001 0.00052 -0.00016 0.00037 2.05001 A10 2.10224 -0.00010 -0.00008 -0.00058 -0.00066 2.10158 A11 2.09047 0.00005 0.00004 0.00029 0.00033 2.09080 A12 2.09047 0.00005 0.00004 0.00029 0.00033 2.09080 A13 2.13173 0.00014 0.00009 0.00061 0.00070 2.13242 A14 2.10181 -0.00016 -0.00061 -0.00045 -0.00107 2.10075 A15 2.04964 0.00001 0.00052 -0.00016 0.00037 2.05001 A16 2.00906 -0.00005 0.00032 -0.00038 -0.00005 2.00901 A17 2.13706 0.00002 -0.00016 0.00019 0.00003 2.13709 A18 2.13706 0.00002 -0.00016 0.00019 0.00003 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.854764D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3989 -DE/DX = 0.0 ! ! R2 R(1,6) 1.097 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.5137 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3989 -DE/DX = 0.0 ! ! R5 R(2,8) 1.097 -DE/DX = -0.0001 ! ! R6 R(2,12) 1.5137 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4053 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.0968 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.4053 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.0917 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.0968 -DE/DX = 0.0001 ! ! R12 R(7,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(5,1,6) 115.9489 -DE/DX = 0.0001 ! ! A2 A(5,1,12) 120.0808 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 123.9703 -DE/DX = -0.0001 ! ! A4 A(3,2,8) 115.9489 -DE/DX = 0.0001 ! ! A5 A(3,2,12) 120.0808 -DE/DX = -0.0001 ! ! A6 A(8,2,12) 123.9703 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 122.1389 -DE/DX = 0.0001 ! ! A8 A(2,3,9) 120.4251 -DE/DX = -0.0002 ! ! A9 A(4,3,9) 117.436 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4497 -DE/DX = -0.0001 ! ! A11 A(3,4,10) 119.7751 -DE/DX = 0.0001 ! ! A12 A(5,4,10) 119.7751 -DE/DX = 0.0001 ! ! A13 A(1,5,4) 122.1389 -DE/DX = 0.0001 ! ! A14 A(1,5,11) 120.4251 -DE/DX = -0.0002 ! ! A15 A(4,5,11) 117.436 -DE/DX = 0.0 ! ! A16 A(1,12,2) 115.1109 -DE/DX = 0.0 ! ! A17 A(1,12,7) 122.4446 -DE/DX = 0.0 ! ! A18 A(2,12,7) 122.4446 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,5,11) 0.0 -DE/DX = 0.0 ! ! D3 D(12,1,5,4) 0.0 -DE/DX = 0.0 ! ! D4 D(12,1,5,11) 180.0 -DE/DX = 0.0 ! ! D5 D(5,1,12,2) 0.0 -DE/DX = 0.0 ! ! D6 D(5,1,12,7) 180.0 -DE/DX = 0.0 ! ! D7 D(6,1,12,2) 180.0 -DE/DX = 0.0 ! ! D8 D(6,1,12,7) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(12,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,12,1) 0.0 -DE/DX = 0.0 ! ! D14 D(3,2,12,7) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,12,1) 180.0 -DE/DX = 0.0 ! ! D16 D(8,2,12,7) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.729141 2 6 0 0.000000 -1.277469 -0.729141 3 6 0 0.000000 -1.219773 0.668561 4 6 0 0.000000 0.000000 1.366429 5 6 0 0.000000 1.219773 0.668561 6 1 0 0.000000 2.282818 -1.168058 7 1 0 0.000000 0.000000 -2.759772 8 1 0 0.000000 -2.282818 -1.168058 9 1 0 0.000000 -2.141796 1.262511 10 1 0 0.000000 0.000000 2.458081 11 1 0 0.000000 2.141796 1.262511 12 5 0 0.000000 0.000000 -1.541242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554937 0.000000 3 C 2.861781 1.398893 0.000000 4 C 2.454250 2.454250 1.405300 0.000000 5 C 1.398893 2.861781 2.439547 1.405300 0.000000 6 H 1.096985 3.587240 3.954910 3.410994 2.122082 7 H 2.399039 2.399039 3.638862 4.126201 3.638862 8 H 3.587240 1.096985 2.122082 3.410994 3.954910 9 H 3.957025 2.171115 1.096769 2.144315 3.413638 10 H 3.433703 3.433703 2.165694 1.091652 2.165694 11 H 2.171115 3.957025 3.413638 2.144315 1.096769 12 B 1.513748 1.513748 2.524099 2.907671 2.524099 6 7 8 9 10 6 H 0.000000 7 H 2.782951 0.000000 8 H 4.565637 2.782951 0.000000 9 H 5.048255 4.556978 2.434656 0.000000 10 H 4.284874 5.217853 4.284874 2.452892 0.000000 11 H 2.434656 4.556978 5.048255 4.283592 2.452892 12 B 2.313121 1.218530 2.313121 3.528218 3.999323 11 12 11 H 0.000000 12 B 3.528218 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 1.277469 -0.720668 2 6 0 0.000000 -1.277469 -0.720668 3 6 0 0.000000 -1.219773 0.677034 4 6 0 0.000000 0.000000 1.374902 5 6 0 0.000000 1.219773 0.677034 6 1 0 0.000000 2.282818 -1.159585 7 1 0 0.000000 0.000000 -2.751299 8 1 0 0.000000 -2.282818 -1.159585 9 1 0 0.000000 -2.141796 1.270984 10 1 0 0.000000 0.000000 2.466554 11 1 0 0.000000 2.141796 1.270984 12 5 0 0.000000 0.000000 -1.532769 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104302 5.3408614 2.7121604 ********************************************************************** 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 -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16872 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50935 0.51657 0.61205 0.61754 Alpha virt. eigenvalues -- 0.67918 0.69096 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82602 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18817 1.26624 1.28277 Alpha virt. eigenvalues -- 1.30655 1.39455 1.39743 1.40915 1.48841 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75572 1.84680 1.86781 2.00385 2.06995 Alpha virt. eigenvalues -- 2.07252 2.08976 2.11648 2.11754 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36371 2.45645 Alpha virt. eigenvalues -- 2.48158 2.50336 2.52034 2.52996 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93075 3.13356 3.19432 Alpha virt. eigenvalues -- 3.24209 3.31677 3.41437 3.42267 3.50919 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86819 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61098 4.68170 4.95138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812407 -0.011675 -0.031112 -0.037434 0.574257 0.310598 2 C -0.011675 4.812407 0.574257 -0.037434 -0.031112 0.003112 3 C -0.031112 0.574257 4.860669 0.528611 -0.039823 0.000831 4 C -0.037434 -0.037434 0.528611 4.989896 0.528611 0.008782 5 C 0.574257 -0.031112 -0.039823 0.528611 4.860669 -0.043590 6 H 0.310598 0.003112 0.000831 0.008782 -0.043590 0.840840 7 H -0.026246 -0.026246 0.001131 0.001585 0.001131 -0.002399 8 H 0.003112 0.310598 -0.043590 0.008782 0.000831 -0.000154 9 H 0.000211 -0.052631 0.322527 -0.070242 0.007298 0.000018 10 H 0.006208 0.006208 -0.054933 0.339880 -0.054933 -0.000283 11 H -0.052631 0.000211 0.007298 -0.070242 0.322527 -0.016094 12 B 0.559846 0.559846 -0.017500 -0.078069 -0.017500 -0.060571 7 8 9 10 11 12 1 C -0.026246 0.003112 0.000211 0.006208 -0.052631 0.559846 2 C -0.026246 0.310598 -0.052631 0.006208 0.000211 0.559846 3 C 0.001131 -0.043590 0.322527 -0.054933 0.007298 -0.017500 4 C 0.001585 0.008782 -0.070242 0.339880 -0.070242 -0.078069 5 C 0.001131 0.000831 0.007298 -0.054933 0.322527 -0.017500 6 H -0.002399 -0.000154 0.000018 -0.000283 -0.016094 -0.060571 7 H 0.957610 -0.002399 -0.000189 0.000012 -0.000189 0.320892 8 H -0.002399 0.840840 -0.016094 -0.000283 0.000018 -0.060571 9 H -0.000189 -0.016094 0.836215 -0.009966 -0.000270 0.009115 10 H 0.000012 -0.000283 -0.009966 0.803974 -0.009966 0.000678 11 H -0.000189 0.000018 -0.000270 -0.009966 0.836215 0.009115 12 B 0.320892 -0.060571 0.009115 0.000678 0.009115 3.844715 Mulliken charges: 1 1 C -0.107543 2 C -0.107543 3 C -0.108367 4 C -0.112725 5 C -0.108367 6 H -0.041091 7 H -0.224694 8 H -0.041091 9 H -0.025994 10 H -0.026595 11 H -0.025994 12 B -0.069996 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148634 2 C -0.148634 3 C -0.134361 4 C -0.139320 5 C -0.134361 12 B -0.294689 Electronic spatial extent (au): = 498.8791 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8467 Tot= 2.8467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9732 YY= -43.8526 ZZ= -49.9631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2898 YY= 1.4104 ZZ= -4.7001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3834 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6201 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6534 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1655 YYYY= -364.7366 ZZZZ= -431.1196 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9398 XXZZ= -73.2444 YYZZ= -124.8703 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883734634273D+02 E-N=-8.921786352686D+02 KE= 2.169336093542D+02 Symmetry A1 KE= 1.339790866018D+02 Symmetry A2 KE= 2.150408083504D+00 Symmetry B1 KE= 3.751808421149D+00 Symmetry B2 KE= 7.705230624778D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|AAC21 1|13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||boratabenze ne optimisation (constrained)||-1,1|C,0.,1.2774686759,-0.7291412871|C, 0.,-1.2774686759,-0.7291412871|C,0.,-1.2197732569,0.6685609661|C,0.,0. ,1.3664290865|C,0.,1.2197732569,0.6685609661|H,0.,2.2828184861,-1.1680 575885|H,0.,0.,-2.7597721344|H,0.,-2.2828184861,-1.1680575885|H,0.,-2. 141795808,1.2625108155|H,0.,0.,2.4580812246|H,0.,2.141795808,1.2625108 155|B,0.,0.,-1.5412422288||Version=EM64W-G09RevD.01|State=1-A1|HF=-219 .0205298|RMSD=5.474e-009|RMSF=1.635e-004|Dipole=0.,0.,1.1199765|Quadru pole=2.4458536,1.0485848,-3.4944384,0.,0.,0.|PG=C02V [C2(H1B1C1H1),SGV (C4H4)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 16:12:22 2013.