Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3700. 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 16-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Bo ratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Boratabenzene optimisation -------------------------- Symbolic Z-matrix: Charge = -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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -218.990201445 A.U. after 14 cycles NFock= 14 Conv=0.69D-09 -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 -9.97849 -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 -0.20027 -0.19575 Alpha occ. eigenvalues -- -0.17102 -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 -- 0.35374 0.35569 0.39652 0.45100 0.47663 Alpha virt. eigenvalues -- 0.50440 0.51398 0.52208 0.61127 0.62470 Alpha virt. eigenvalues -- 0.66486 0.68062 0.73474 0.76489 0.78881 Alpha virt. eigenvalues -- 0.80354 0.80756 0.81699 0.86507 0.87177 Alpha virt. eigenvalues -- 0.92432 0.93056 0.95036 1.00200 1.00375 Alpha virt. eigenvalues -- 1.02511 1.03082 1.05154 1.09432 1.11589 Alpha virt. eigenvalues -- 1.13059 1.21502 1.28042 1.28650 1.30305 Alpha virt. eigenvalues -- 1.34213 1.41557 1.41744 1.41789 1.49951 Alpha virt. eigenvalues -- 1.57006 1.60046 1.62192 1.62582 1.64702 Alpha virt. eigenvalues -- 1.75674 1.88669 1.93487 2.08589 2.10872 Alpha virt. eigenvalues -- 2.14667 2.15667 2.15835 2.16016 2.21323 Alpha virt. eigenvalues -- 2.21782 2.26214 2.27299 2.44574 2.51808 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 2.99593 3.03981 3.19349 3.25269 Alpha virt. eigenvalues -- 3.28470 3.40809 3.42365 3.46393 3.55325 Alpha virt. eigenvalues -- 3.69998 3.72924 3.89518 4.19769 4.42341 Alpha virt. eigenvalues -- 4.42795 4.66760 4.70821 5.01084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678076 -0.008151 -0.035826 -0.026806 0.587181 0.313709 2 C -0.008151 4.678076 0.587181 -0.026806 -0.035826 0.004354 3 C -0.035826 0.587181 4.888628 0.513194 -0.039182 0.001086 4 C -0.026806 -0.026806 0.513194 5.032174 0.513194 0.009237 5 C 0.587181 -0.035826 -0.039182 0.513194 4.888628 -0.046657 6 H 0.313709 0.004354 0.001086 0.009237 -0.046657 0.861291 7 H -0.028616 -0.028616 0.001286 0.003303 0.001286 -0.007033 8 H 0.004354 0.313709 -0.046657 0.009237 0.001086 -0.000329 9 H 0.000246 -0.054819 0.321014 -0.075805 0.007546 0.000023 10 H 0.005772 0.005772 -0.056061 0.341965 -0.056061 -0.000263 11 H -0.054819 0.000246 0.007546 -0.075805 0.321014 -0.015188 12 B 0.591186 0.591186 -0.015669 -0.109715 -0.015669 -0.069704 7 8 9 10 11 12 1 C -0.028616 0.004354 0.000246 0.005772 -0.054819 0.591186 2 C -0.028616 0.313709 -0.054819 0.005772 0.000246 0.591186 3 C 0.001286 -0.046657 0.321014 -0.056061 0.007546 -0.015669 4 C 0.003303 0.009237 -0.075805 0.341965 -0.075805 -0.109715 5 C 0.001286 0.001086 0.007546 -0.056061 0.321014 -0.015669 6 H -0.007033 -0.000329 0.000023 -0.000263 -0.015188 -0.069704 7 H 0.960836 -0.007033 -0.000399 0.000031 -0.000399 0.304884 8 H -0.007033 0.861291 -0.015188 -0.000263 0.000023 -0.069704 9 H -0.000399 -0.015188 0.846784 -0.009903 -0.000212 0.012223 10 H 0.000031 -0.000263 -0.009903 0.807575 -0.009903 0.001024 11 H -0.000399 0.000023 -0.000212 -0.009903 0.846784 0.012223 12 B 0.304884 -0.069704 0.012223 0.001024 0.012223 3.961385 Mulliken charges: 1 1 C -0.026307 2 C -0.026307 3 C -0.126540 4 C -0.107368 5 C -0.126540 6 H -0.050526 7 H -0.199528 8 H -0.050526 9 H -0.031510 10 H -0.029685 11 H -0.031510 12 B -0.193650 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.076834 2 C -0.076834 3 C -0.158051 4 C -0.137053 5 C -0.158051 12 B -0.393178 Electronic spatial extent (au): = 475.7396 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= -41.3527 YY= -43.5122 ZZ= -48.7389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1819 YY= 1.0224 ZZ= -4.2043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 22.0306 XYY= 0.0000 XXY= 0.0000 XXZ= 1.7112 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.4170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.8842 YYYY= -348.3754 ZZZZ= -394.8378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.1467 XXZZ= -68.6721 YYZZ= -117.3693 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.932949506312D+02 E-N=-9.027797653919D+02 KE= 2.176218839084D+02 Symmetry A1 KE= 1.343866106965D+02 Symmetry A2 KE= 2.163346691496D+00 Symmetry B1 KE= 3.779143013540D+00 Symmetry B2 KE= 7.729278350685D+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 0.075596802 0.039367254 2 6 0.000000000 -0.075596802 0.039367254 3 6 0.000000000 -0.015115722 -0.003813237 4 6 0.000000000 0.000000000 0.019242212 5 6 0.000000000 0.015115722 -0.003813237 6 1 0.000000000 0.004051864 0.008377640 7 1 0.000000000 0.000000000 -0.069201411 8 1 0.000000000 -0.004051864 0.008377640 9 1 0.000000000 0.003611256 0.002554859 10 1 0.000000000 0.000000000 -0.004543036 11 1 0.000000000 -0.003611256 0.002554859 12 5 0.000000000 0.000000000 -0.038470799 ------------------------------------------------------------------- Cartesian Forces: Max 0.075596802 RMS 0.024657345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093800681 RMS 0.021477741 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=-5.38066270D-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)= 0.06516439 RMS(Int)= 0.00115968 Iteration 2 RMS(Cart)= 0.00150570 RMS(Int)= 0.00021839 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00021839 ClnCor: largest displacement from symmetrization is 1.32D-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 -0.00151 -0.00151 2.07645 R3 2.63485 0.09380 0.00000 0.16173 0.16205 2.79690 R4 2.63914 0.00609 0.00000 0.01019 0.01018 2.64932 R5 2.07796 -0.00069 0.00000 -0.00151 -0.00151 2.07645 R6 2.63485 0.09380 0.00000 0.16173 0.16205 2.79690 R7 2.63459 0.01573 0.00000 0.02018 0.01984 2.65443 R8 2.07809 -0.00185 0.00000 -0.00408 -0.00408 2.07401 R9 2.63459 0.01573 0.00000 0.02018 0.01984 2.65443 R10 2.07825 -0.00454 0.00000 -0.01003 -0.01003 2.06822 R11 2.07809 -0.00185 0.00000 -0.00408 -0.00408 2.07401 R12 2.07805 0.06920 0.00000 0.15273 0.15273 2.23077 A1 2.09510 -0.00767 0.00000 -0.03843 -0.03859 2.05651 A2 2.09410 -0.00394 0.00000 -0.00098 -0.00065 2.09344 A3 2.09399 0.01161 0.00000 0.03941 0.03924 2.13323 A4 2.09510 -0.00767 0.00000 -0.03843 -0.03859 2.05651 A5 2.09410 -0.00394 0.00000 -0.00098 -0.00065 2.09344 A6 2.09399 0.01161 0.00000 0.03941 0.03924 2.13323 A7 2.09398 0.00952 0.00000 0.01855 0.01820 2.11219 A8 2.09464 -0.00058 0.00000 0.00758 0.00775 2.10240 A9 2.09456 -0.00894 0.00000 -0.02613 -0.02596 2.06860 A10 2.09524 0.01334 0.00000 0.01916 0.01848 2.11373 A11 2.09397 -0.00667 0.00000 -0.00958 -0.00924 2.08473 A12 2.09397 -0.00667 0.00000 -0.00958 -0.00924 2.08473 A13 2.09398 0.00952 0.00000 0.01855 0.01820 2.11219 A14 2.09464 -0.00058 0.00000 0.00758 0.00775 2.10240 A15 2.09456 -0.00894 0.00000 -0.02613 -0.02596 2.06860 A16 2.09497 -0.02449 0.00000 -0.05430 -0.05359 2.04138 A17 2.09411 0.01224 0.00000 0.02715 0.02679 2.12090 A18 2.09411 0.01224 0.00000 0.02715 0.02679 2.12090 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 0.093801 0.000015 NO RMS Force 0.021478 0.000010 NO Maximum Displacement 0.293374 0.000060 NO RMS Displacement 0.064826 0.000040 NO Predicted change in Energy=-2.879481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.261701 -0.729747 2 6 0 0.000000 -1.261701 -0.729747 3 6 0 0.000000 -1.223209 0.671683 4 6 0 0.000000 0.000000 1.362225 5 6 0 0.000000 1.223209 0.671683 6 1 0 0.000000 2.247143 -1.215837 7 1 0 0.000000 0.000000 -2.683963 8 1 0 0.000000 -2.247143 -1.215837 9 1 0 0.000000 -2.153637 1.253795 10 1 0 0.000000 0.000000 2.456678 11 1 0 0.000000 2.153637 1.253795 12 5 0 0.000000 0.000000 -1.503489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.523401 0.000000 3 C 2.852855 1.401958 0.000000 4 C 2.442997 2.442997 1.404666 0.000000 5 C 1.401958 2.852855 2.446417 1.404666 0.000000 6 H 1.098809 3.542354 3.950453 3.419950 2.147365 7 H 2.326123 2.326123 3.571638 4.046188 3.571638 8 H 3.542354 1.098809 2.147365 3.419950 3.950453 9 H 3.949553 2.174854 1.097521 2.156365 3.426652 10 H 3.427126 3.427126 2.163896 1.094453 2.163896 11 H 2.174854 3.949553 3.426652 2.156365 1.097521 12 B 1.480056 1.480056 2.495518 2.865714 2.495518 6 7 8 9 10 6 H 0.000000 7 H 2.684222 0.000000 8 H 4.494287 2.684222 0.000000 9 H 5.046380 4.488217 2.471402 0.000000 10 H 4.305464 5.140641 4.305464 2.466795 0.000000 11 H 2.471402 4.488217 5.046380 4.307274 2.466795 12 B 2.265479 1.180474 2.265479 3.498681 3.960167 11 12 11 H 0.000000 12 B 3.498681 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 1.261701 -0.725058 2 6 0 0.000000 -1.261701 -0.725058 3 6 0 0.000000 -1.223209 0.676371 4 6 0 0.000000 0.000000 1.366913 5 6 0 0.000000 1.223209 0.676371 6 1 0 0.000000 2.247143 -1.211149 7 1 0 0.000000 0.000000 -2.679274 8 1 0 0.000000 -2.247143 -1.211149 9 1 0 0.000000 -2.153637 1.258484 10 1 0 0.000000 0.000000 2.461367 11 1 0 0.000000 2.153637 1.258484 12 5 0 0.000000 0.000000 -1.498800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6020234 5.3969092 2.7487769 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 189.4340990034 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: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Boratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.017979462 A.U. after 13 cycles NFock= 13 Conv=0.71D-09 -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 0.016587879 0.010933577 2 6 0.000000000 -0.016587879 0.010933577 3 6 0.000000000 -0.000908825 -0.005147493 4 6 0.000000000 0.000000000 0.007016680 5 6 0.000000000 0.000908825 -0.005147493 6 1 0.000000000 0.000683106 0.003772758 7 1 0.000000000 0.000000000 -0.018189557 8 1 0.000000000 -0.000683106 0.003772758 9 1 0.000000000 0.001491229 0.000868680 10 1 0.000000000 0.000000000 -0.001362005 11 1 0.000000000 -0.001491229 0.000868680 12 5 0.000000000 0.000000000 -0.008320164 ------------------------------------------------------------------- Cartesian Forces: Max 0.018189557 RMS 0.006079516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021302770 RMS 0.005190661 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 0.15928 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21767 0.22000 0.22030 0.33444 0.33709 Eigenvalues --- 0.33718 0.33718 0.33725 0.33855 0.41625 Eigenvalues --- 0.42166 0.45967 0.46461 0.46591 0.48341 RFO step: Lambda=-7.24974842D-04 EMin= 2.14702032D-02 Quartic linear search produced a step of 0.42538. Iteration 1 RMS(Cart)= 0.03386199 RMS(Int)= 0.00057500 Iteration 2 RMS(Cart)= 0.00069683 RMS(Int)= 0.00014908 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014908 ClnCor: largest displacement from symmetrization is 8.09D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64932 -0.00144 0.00433 -0.00905 -0.00473 2.64459 R2 2.07645 -0.00106 -0.00064 -0.00379 -0.00443 2.07202 R3 2.79690 0.02130 0.06893 -0.00506 0.06410 2.86100 R4 2.64932 -0.00144 0.00433 -0.00905 -0.00473 2.64459 R5 2.07645 -0.00106 -0.00064 -0.00379 -0.00443 2.07202 R6 2.79690 0.02130 0.06893 -0.00506 0.06410 2.86100 R7 2.65443 0.00124 0.00844 -0.00850 -0.00028 2.65415 R8 2.07401 -0.00080 -0.00174 -0.00159 -0.00332 2.07069 R9 2.65443 0.00124 0.00844 -0.00850 -0.00028 2.65415 R10 2.06822 -0.00136 -0.00427 -0.00132 -0.00559 2.06263 R11 2.07401 -0.00080 -0.00174 -0.00159 -0.00332 2.07069 R12 2.23077 0.01819 0.06497 0.00935 0.07432 2.30509 A1 2.05651 -0.00361 -0.01642 -0.02084 -0.03736 2.01914 A2 2.09344 -0.00043 -0.00028 0.00439 0.00434 2.09778 A3 2.13323 0.00404 0.01669 0.01645 0.03303 2.16626 A4 2.05651 -0.00361 -0.01642 -0.02084 -0.03736 2.01914 A5 2.09344 -0.00043 -0.00028 0.00439 0.00434 2.09778 A6 2.13323 0.00404 0.01669 0.01645 0.03303 2.16626 A7 2.11219 0.00397 0.00774 0.01117 0.01868 2.13087 A8 2.10240 -0.00040 0.00330 0.00184 0.00525 2.10765 A9 2.06860 -0.00357 -0.01104 -0.01301 -0.02393 2.04467 A10 2.11373 0.00052 0.00786 -0.01810 -0.01070 2.10303 A11 2.08473 -0.00026 -0.00393 0.00905 0.00535 2.09008 A12 2.08473 -0.00026 -0.00393 0.00905 0.00535 2.09008 A13 2.11219 0.00397 0.00774 0.01117 0.01868 2.13087 A14 2.10240 -0.00040 0.00330 0.00184 0.00525 2.10765 A15 2.06860 -0.00357 -0.01104 -0.01301 -0.02393 2.04467 A16 2.04138 -0.00761 -0.02280 -0.01302 -0.03533 2.00605 A17 2.12090 0.00381 0.01140 0.00651 0.01766 2.13857 A18 2.12090 0.00381 0.01140 0.00651 0.01766 2.13857 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 0.021303 0.000015 NO RMS Force 0.005191 0.000010 NO Maximum Displacement 0.151684 0.000060 NO RMS Displacement 0.033765 0.000040 NO Predicted change in Energy=-1.820588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.276433 -0.730282 2 6 0 0.000000 -1.276433 -0.730282 3 6 0 0.000000 -1.219368 0.668011 4 6 0 0.000000 0.000000 1.365012 5 6 0 0.000000 1.219368 0.668011 6 1 0 0.000000 2.283088 -1.164886 7 1 0 0.000000 0.000000 -2.764231 8 1 0 0.000000 -2.283088 -1.164886 9 1 0 0.000000 -2.137345 1.266350 10 1 0 0.000000 0.000000 2.456507 11 1 0 0.000000 2.137345 1.266350 12 5 0 0.000000 0.000000 -1.544430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.552866 0.000000 3 C 2.860812 1.399457 0.000000 4 C 2.453475 2.453475 1.404517 0.000000 5 C 1.399457 2.860812 2.438736 1.404517 0.000000 6 H 1.096464 3.585955 3.953063 3.407767 2.119200 7 H 2.401297 2.401297 3.642408 4.129242 3.642408 8 H 3.585955 1.096464 2.119200 3.407767 3.953063 9 H 3.954797 2.174329 1.095761 2.139621 3.409623 10 H 3.432916 3.432916 2.164620 1.091496 2.164620 11 H 2.174329 3.954797 3.409623 2.139621 1.095761 12 B 1.513974 1.513974 2.526213 2.909442 2.526213 6 7 8 9 10 6 H 0.000000 7 H 2.787542 0.000000 8 H 4.566175 2.787542 0.000000 9 H 5.044912 4.562217 2.435600 0.000000 10 H 4.281002 5.220738 4.281002 2.446369 0.000000 11 H 2.435600 4.562217 5.044912 4.274691 2.446369 12 B 2.314421 1.219801 2.314421 3.531108 4.000937 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 1.276433 -0.720913 2 6 0 0.000000 -1.276433 -0.720913 3 6 0 0.000000 -1.219368 0.677380 4 6 0 0.000000 0.000000 1.374381 5 6 0 0.000000 1.219368 0.677380 6 1 0 0.000000 2.283088 -1.155517 7 1 0 0.000000 0.000000 -2.754861 8 1 0 0.000000 -2.283088 -1.155517 9 1 0 0.000000 -2.137345 1.275719 10 1 0 0.000000 0.000000 2.465877 11 1 0 0.000000 2.137345 1.275719 12 5 0 0.000000 0.000000 -1.535061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5043667 5.3478192 2.7124819 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 188.3923612309 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Boratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33472662. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020500166 A.U. after 12 cycles NFock= 12 Conv=0.98D-09 -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 0.000973182 0.000811270 2 6 0.000000000 -0.000973182 0.000811270 3 6 0.000000000 0.001242828 -0.000450388 4 6 0.000000000 0.000000000 0.000438799 5 6 0.000000000 -0.001242828 -0.000450388 6 1 0.000000000 0.000110478 -0.000598719 7 1 0.000000000 0.000000000 0.000638706 8 1 0.000000000 -0.000110478 -0.000598719 9 1 0.000000000 -0.001006440 -0.000346417 10 1 0.000000000 0.000000000 0.000089254 11 1 0.000000000 0.001006440 -0.000346417 12 5 0.000000000 0.000000000 0.000001749 ------------------------------------------------------------------- Cartesian Forces: Max 0.001242828 RMS 0.000535441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965547 RMS 0.000395281 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 4.5329D-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 0.15407 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16123 Eigenvalues --- 0.21426 0.22000 0.22053 0.30341 0.33709 Eigenvalues --- 0.33718 0.33725 0.33735 0.33790 0.39407 Eigenvalues --- 0.42156 0.45235 0.46457 0.46591 0.46787 RFO step: Lambda=-3.28252426D-05 EMin= 2.14677180D-02 Quartic linear search produced a step of -0.03823. Iteration 1 RMS(Cart)= 0.00292167 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000721 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 2.64459 -0.00050 0.00018 -0.00119 -0.00101 2.64358 R2 2.07202 0.00034 0.00017 0.00083 0.00100 2.07301 R3 2.86100 0.00003 -0.00245 0.00202 -0.00043 2.86057 R4 2.64459 -0.00050 0.00018 -0.00119 -0.00101 2.64358 R5 2.07202 0.00034 0.00017 0.00083 0.00100 2.07301 R6 2.86100 0.00003 -0.00245 0.00202 -0.00043 2.86057 R7 2.65415 0.00066 0.00001 0.00144 0.00145 2.65561 R8 2.07069 0.00065 0.00013 0.00177 0.00189 2.07258 R9 2.65415 0.00066 0.00001 0.00144 0.00145 2.65561 R10 2.06263 0.00009 0.00021 0.00008 0.00030 2.06293 R11 2.07069 0.00065 0.00013 0.00177 0.00189 2.07258 R12 2.30509 -0.00064 -0.00284 0.00044 -0.00240 2.30269 A1 2.01914 0.00073 0.00143 0.00312 0.00455 2.02369 A2 2.09778 -0.00041 -0.00017 -0.00183 -0.00200 2.09578 A3 2.16626 -0.00032 -0.00126 -0.00129 -0.00255 2.16371 A4 2.01914 0.00073 0.00143 0.00312 0.00455 2.02369 A5 2.09778 -0.00041 -0.00017 -0.00183 -0.00200 2.09578 A6 2.16626 -0.00032 -0.00126 -0.00129 -0.00255 2.16371 A7 2.13087 0.00019 -0.00071 0.00155 0.00084 2.13171 A8 2.10765 -0.00097 -0.00020 -0.00562 -0.00582 2.10183 A9 2.04467 0.00077 0.00091 0.00407 0.00498 2.04965 A10 2.10303 -0.00026 0.00041 -0.00116 -0.00074 2.10229 A11 2.09008 0.00013 -0.00020 0.00058 0.00037 2.09045 A12 2.09008 0.00013 -0.00020 0.00058 0.00037 2.09045 A13 2.13087 0.00019 -0.00071 0.00155 0.00084 2.13171 A14 2.10765 -0.00097 -0.00020 -0.00562 -0.00582 2.10183 A15 2.04467 0.00077 0.00091 0.00407 0.00498 2.04965 A16 2.00605 0.00069 0.00135 0.00171 0.00305 2.00910 A17 2.13857 -0.00035 -0.00068 -0.00085 -0.00152 2.13704 A18 2.13857 -0.00035 -0.00068 -0.00085 -0.00152 2.13704 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 0.000966 0.000015 NO RMS Force 0.000395 0.000010 NO Maximum Displacement 0.008436 0.000060 NO RMS Displacement 0.002922 0.000040 NO Predicted change in Energy=-1.978982D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277482 -0.729156 2 6 0 0.000000 -1.277482 -0.729156 3 6 0 0.000000 -1.219777 0.668575 4 6 0 0.000000 0.000000 1.366410 5 6 0 0.000000 1.219777 0.668575 6 1 0 0.000000 2.282840 -1.168071 7 1 0 0.000000 0.000000 -2.759767 8 1 0 0.000000 -2.282840 -1.168071 9 1 0 0.000000 -2.141785 1.262537 10 1 0 0.000000 0.000000 2.458063 11 1 0 0.000000 2.141785 1.262537 12 5 0 0.000000 0.000000 -1.541234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.554963 0.000000 3 C 2.861809 1.398922 0.000000 4 C 2.454252 2.454252 1.405286 0.000000 5 C 1.398922 2.861809 2.439554 1.405286 0.000000 6 H 1.096992 3.587274 3.954945 3.411004 2.122115 7 H 2.399029 2.399029 3.638871 4.126176 3.638871 8 H 3.587274 1.096992 2.122115 3.411004 3.954945 9 H 3.957047 2.171142 1.096763 2.144302 3.413633 10 H 3.433704 3.433704 2.165669 1.091653 2.165669 11 H 2.171142 3.957047 3.413633 2.144302 1.096763 12 B 1.513747 1.513747 2.524107 2.907644 2.524107 6 7 8 9 10 6 H 0.000000 7 H 2.782958 0.000000 8 H 4.565680 2.782958 0.000000 9 H 5.048282 4.556991 2.434697 0.000000 10 H 4.284880 5.217829 4.284880 2.452861 0.000000 11 H 2.434697 4.556991 5.048282 4.283570 2.452861 12 B 2.313138 1.218532 2.313138 3.528225 3.999297 11 12 11 H 0.000000 12 B 3.528225 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 1.277482 -0.720681 2 6 0 0.000000 -1.277482 -0.720681 3 6 0 0.000000 -1.219777 0.677050 4 6 0 0.000000 0.000000 1.374884 5 6 0 0.000000 1.219777 0.677050 6 1 0 0.000000 2.282840 -1.159596 7 1 0 0.000000 0.000000 -2.751292 8 1 0 0.000000 -2.282840 -1.159596 9 1 0 0.000000 -2.141785 1.271011 10 1 0 0.000000 0.000000 2.466537 11 1 0 0.000000 2.141785 1.271011 12 5 0 0.000000 0.000000 -1.532760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104226 5.3407991 2.7121425 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 188.3728447778 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Boratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522230 A.U. after 10 cycles NFock= 10 Conv=0.38D-09 -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 0.000429407 0.000207784 2 6 0.000000000 -0.000429407 0.000207784 3 6 0.000000000 0.000425946 -0.000040910 4 6 0.000000000 0.000000000 0.000158534 5 6 0.000000000 -0.000425946 -0.000040910 6 1 0.000000000 -0.000122621 -0.000064687 7 1 0.000000000 0.000000000 0.000032363 8 1 0.000000000 0.000122621 -0.000064687 9 1 0.000000000 -0.000092901 -0.000039451 10 1 0.000000000 0.000000000 -0.000074626 11 1 0.000000000 0.000092901 -0.000039451 12 5 0.000000000 0.000000000 -0.000241740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429407 RMS 0.000164176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158147 RMS 0.000070751 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= -2.21D-05 DEPred=-1.98D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 8.4853D-01 4.4258D-02 Trust test= 1.11D+00 RLast= 1.48D-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 0.13496 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21128 0.22000 0.22083 0.30393 0.33434 Eigenvalues --- 0.33714 0.33718 0.33725 0.34358 0.39374 Eigenvalues --- 0.42163 0.46457 0.46507 0.46591 0.46786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.97456402D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10649 -0.10649 Iteration 1 RMS(Cart)= 0.00032899 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.35D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64358 -0.00003 -0.00011 0.00001 -0.00010 2.64348 R2 2.07301 -0.00009 0.00011 -0.00037 -0.00026 2.07275 R3 2.86057 0.00015 -0.00005 0.00050 0.00045 2.86102 R4 2.64358 -0.00003 -0.00011 0.00001 -0.00010 2.64348 R5 2.07301 -0.00009 0.00011 -0.00037 -0.00026 2.07275 R6 2.86057 0.00015 -0.00005 0.00050 0.00045 2.86102 R7 2.65561 -0.00010 0.00015 -0.00038 -0.00023 2.65538 R8 2.07258 0.00006 0.00020 0.00003 0.00023 2.07281 R9 2.65561 -0.00010 0.00015 -0.00038 -0.00023 2.65538 R10 2.06293 -0.00007 0.00003 -0.00028 -0.00024 2.06268 R11 2.07258 0.00006 0.00020 0.00003 0.00023 2.07281 R12 2.30269 -0.00003 -0.00026 0.00017 -0.00009 2.30260 A1 2.02369 0.00015 0.00048 0.00052 0.00101 2.02470 A2 2.09578 -0.00007 -0.00021 -0.00012 -0.00033 2.09545 A3 2.16371 -0.00008 -0.00027 -0.00040 -0.00068 2.16304 A4 2.02369 0.00015 0.00048 0.00052 0.00101 2.02470 A5 2.09578 -0.00007 -0.00021 -0.00012 -0.00033 2.09545 A6 2.16371 -0.00008 -0.00027 -0.00040 -0.00068 2.16304 A7 2.13171 0.00014 0.00009 0.00061 0.00070 2.13240 A8 2.10183 -0.00016 -0.00062 -0.00045 -0.00107 2.10075 A9 2.04965 0.00001 0.00053 -0.00016 0.00038 2.05003 A10 2.10229 -0.00010 -0.00008 -0.00058 -0.00066 2.10163 A11 2.09045 0.00005 0.00004 0.00029 0.00033 2.09078 A12 2.09045 0.00005 0.00004 0.00029 0.00033 2.09078 A13 2.13171 0.00014 0.00009 0.00061 0.00070 2.13240 A14 2.10183 -0.00016 -0.00062 -0.00045 -0.00107 2.10075 A15 2.04965 0.00001 0.00053 -0.00016 0.00038 2.05003 A16 2.00910 -0.00005 0.00032 -0.00039 -0.00006 2.00903 A17 2.13704 0.00002 -0.00016 0.00019 0.00003 2.13708 A18 2.13704 0.00002 -0.00016 0.00019 0.00003 2.13708 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 0.000015 NO RMS Force 0.000071 0.000010 NO Maximum Displacement 0.000902 0.000060 NO RMS Displacement 0.000329 0.000040 NO Predicted change in Energy=-6.908541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277657 -0.728945 2 6 0 0.000000 -1.277657 -0.728945 3 6 0 0.000000 -1.219442 0.668712 4 6 0 0.000000 0.000000 1.366887 5 6 0 0.000000 1.219442 0.668712 6 1 0 0.000000 2.282605 -1.168450 7 1 0 0.000000 0.000000 -2.759678 8 1 0 0.000000 -2.282605 -1.168450 9 1 0 0.000000 -2.141971 1.262090 10 1 0 0.000000 0.000000 2.458411 11 1 0 0.000000 2.141971 1.262090 12 5 0 0.000000 0.000000 -1.541193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555314 0.000000 3 C 2.861634 1.398868 0.000000 4 C 2.454571 2.454571 1.405165 0.000000 5 C 1.398868 2.861634 2.438884 1.405165 0.000000 6 H 1.096852 3.587287 3.954680 3.411483 2.122611 7 H 2.399226 2.399226 3.638804 4.126565 3.638804 8 H 3.587287 1.096852 2.122611 3.411483 3.954680 9 H 3.957028 2.170543 1.096885 2.144533 3.413385 10 H 3.433896 3.433896 2.165655 1.091524 2.165655 11 H 2.170543 3.957028 3.413385 2.144533 1.096885 12 B 1.513986 1.513986 2.524028 2.908080 2.524028 6 7 8 9 10 6 H 0.000000 7 H 2.782497 0.000000 8 H 4.565209 2.782497 0.000000 9 H 5.048207 4.556605 2.434605 0.000000 10 H 4.285370 5.218088 4.285370 2.453410 0.000000 11 H 2.434605 4.556605 5.048207 4.283942 2.453410 12 B 2.312838 1.218485 2.312838 3.527950 3.999603 11 12 11 H 0.000000 12 B 3.527950 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 1.277657 -0.720617 2 6 0 0.000000 -1.277657 -0.720617 3 6 0 0.000000 -1.219442 0.677039 4 6 0 0.000000 0.000000 1.375214 5 6 0 0.000000 1.219442 0.677039 6 1 0 0.000000 2.282605 -1.160122 7 1 0 0.000000 0.000000 -2.751350 8 1 0 0.000000 -2.282605 -1.160122 9 1 0 0.000000 -2.141971 1.270417 10 1 0 0.000000 0.000000 2.466738 11 1 0 0.000000 2.141971 1.270417 12 5 0 0.000000 0.000000 -1.532865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096590 5.3413296 2.7120943 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 188.3726991461 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Boratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522973 A.U. after 9 cycles NFock= 9 Conv=0.49D-09 -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 0.000062447 0.000059663 2 6 0.000000000 -0.000062447 0.000059663 3 6 0.000000000 0.000020607 -0.000024310 4 6 0.000000000 0.000000000 0.000006171 5 6 0.000000000 -0.000020607 -0.000024310 6 1 0.000000000 -0.000021631 0.000000926 7 1 0.000000000 0.000000000 0.000012014 8 1 0.000000000 0.000021631 0.000000926 9 1 0.000000000 -0.000005217 0.000005241 10 1 0.000000000 0.000000000 -0.000017193 11 1 0.000000000 0.000005217 0.000005241 12 5 0.000000000 0.000000000 -0.000084031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084031 RMS 0.000026633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048296 RMS 0.000012568 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.43D-07 DEPred=-6.91D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.87D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02157 0.02166 0.02247 Eigenvalues --- 0.02416 0.02466 0.02566 0.02693 0.13300 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.20906 0.22000 0.22020 0.30328 0.32892 Eigenvalues --- 0.33715 0.33718 0.33725 0.34349 0.37812 Eigenvalues --- 0.42162 0.46457 0.46591 0.46673 0.47247 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.50258572D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11628 -0.12753 0.01125 Iteration 1 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R2 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R3 2.86102 0.00005 0.00006 0.00009 0.00015 2.86117 R4 2.64348 -0.00002 0.00000 -0.00007 -0.00007 2.64341 R5 2.07275 -0.00002 -0.00004 -0.00003 -0.00007 2.07268 R6 2.86102 0.00005 0.00006 0.00009 0.00015 2.86117 R7 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R8 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R9 2.65538 -0.00001 -0.00004 0.00001 -0.00003 2.65535 R10 2.06268 -0.00002 -0.00003 -0.00003 -0.00006 2.06262 R11 2.07281 0.00001 0.00001 0.00003 0.00003 2.07284 R12 2.30260 -0.00001 0.00002 -0.00004 -0.00002 2.30258 A1 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A2 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09544 A3 2.16304 -0.00001 -0.00005 -0.00001 -0.00006 2.16297 A4 2.02470 0.00001 0.00007 0.00000 0.00007 2.02477 A5 2.09545 0.00000 -0.00002 0.00001 0.00000 2.09544 A6 2.16304 -0.00001 -0.00005 -0.00001 -0.00006 2.16297 A7 2.13240 0.00001 0.00007 -0.00003 0.00004 2.13244 A8 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A9 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A10 2.10163 0.00001 -0.00007 0.00007 0.00000 2.10163 A11 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A12 2.09078 0.00000 0.00003 -0.00003 0.00000 2.09078 A13 2.13240 0.00001 0.00007 -0.00003 0.00004 2.13244 A14 2.10075 0.00000 -0.00006 0.00003 -0.00003 2.10072 A15 2.05003 -0.00001 -0.00001 0.00000 -0.00001 2.05002 A16 2.00903 -0.00002 -0.00004 -0.00003 -0.00007 2.00896 A17 2.13708 0.00001 0.00002 0.00001 0.00003 2.13711 A18 2.13708 0.00001 0.00002 0.00001 0.00003 2.13711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000048 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000096 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.354240D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277695 -0.728909 2 6 0 0.000000 -1.277695 -0.728909 3 6 0 0.000000 -1.219428 0.668710 4 6 0 0.000000 0.000000 1.366878 5 6 0 0.000000 1.219428 0.668710 6 1 0 0.000000 2.282597 -1.168429 7 1 0 0.000000 0.000000 -2.759716 8 1 0 0.000000 -2.282597 -1.168429 9 1 0 0.000000 -2.141966 1.262105 10 1 0 0.000000 0.000000 2.458370 11 1 0 0.000000 2.141966 1.262105 12 5 0 0.000000 0.000000 -1.541243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555390 0.000000 3 C 2.861636 1.398833 0.000000 4 C 2.454553 2.454553 1.405149 0.000000 5 C 1.398833 2.861636 2.438855 1.405149 0.000000 6 H 1.096816 3.587319 3.954650 3.411456 2.122595 7 H 2.399309 2.399309 3.638834 4.126595 3.638834 8 H 3.587319 1.096816 2.122595 3.411456 3.954650 9 H 3.957047 2.170507 1.096902 2.144527 3.413369 10 H 3.433839 3.433839 2.165614 1.091491 2.165614 11 H 2.170507 3.957047 3.413369 2.144527 1.096902 12 B 1.514065 1.514065 2.524064 2.908122 2.524064 6 7 8 9 10 6 H 0.000000 7 H 2.782524 0.000000 8 H 4.565193 2.782524 0.000000 9 H 5.048193 4.556650 2.434599 0.000000 10 H 4.285314 5.218086 4.285314 2.453379 0.000000 11 H 2.434599 4.556650 5.048193 4.283932 2.453379 12 B 2.312842 1.218473 2.312842 3.527999 3.999613 11 12 11 H 0.000000 12 B 3.527999 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 1.277695 -0.720584 2 6 0 0.000000 -1.277695 -0.720584 3 6 0 0.000000 -1.219428 0.677035 4 6 0 0.000000 0.000000 1.375203 5 6 0 0.000000 1.219428 0.677035 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 0.000000 -2.751391 8 1 0 0.000000 -2.282597 -1.160104 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 0.000000 2.466695 11 1 0 0.000000 2.141966 1.270430 12 5 0 0.000000 0.000000 -1.532918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096503 5.3412517 2.7120721 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 188.3725657027 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.21D-03 NBF= 52 12 18 38 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 18 38 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\pm1912\Imperial\Labs\Year 3\Comp\3rdyearlab\Project\Boratabenzene\pm1912_boratabenzene_opt\pm1912_boratabenzene_opt.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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -219.020522988 A.U. after 7 cycles NFock= 7 Conv=0.90D-09 -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 0.000003309 0.000009068 2 6 0.000000000 -0.000003309 0.000009068 3 6 0.000000000 -0.000005650 -0.000002195 4 6 0.000000000 0.000000000 -0.000001046 5 6 0.000000000 0.000005650 -0.000002195 6 1 0.000000000 0.000000732 -0.000002895 7 1 0.000000000 0.000000000 0.000010049 8 1 0.000000000 -0.000000732 -0.000002895 9 1 0.000000000 0.000002930 0.000002021 10 1 0.000000000 0.000000000 0.000003074 11 1 0.000000000 -0.000002930 0.000002021 12 5 0.000000000 0.000000000 -0.000024074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024074 RMS 0.000005255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010049 RMS 0.000002569 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.52D-08 DEPred=-1.35D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.17D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.02147 0.02149 0.02157 0.02166 0.02247 Eigenvalues --- 0.02416 0.02466 0.02566 0.02693 0.12954 Eigenvalues --- 0.15780 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21108 0.21654 0.22000 0.30821 0.31979 Eigenvalues --- 0.33718 0.33725 0.33752 0.33946 0.35441 Eigenvalues --- 0.42162 0.46457 0.46591 0.47179 0.47856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12818 -0.13288 0.00404 0.00067 Iteration 1 RMS(Cart)= 0.00001189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.24D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64341 0.00000 -0.00001 0.00001 0.00000 2.64341 R2 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R3 2.86117 0.00001 0.00002 0.00001 0.00003 2.86119 R4 2.64341 0.00000 -0.00001 0.00001 0.00000 2.64341 R5 2.07268 0.00000 -0.00001 0.00001 0.00000 2.07268 R6 2.86117 0.00001 0.00002 0.00001 0.00003 2.86119 R7 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R8 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R9 2.65535 0.00000 0.00000 0.00001 0.00000 2.65535 R10 2.06262 0.00000 -0.00001 0.00001 0.00001 2.06263 R11 2.07284 0.00000 0.00000 0.00000 0.00000 2.07284 R12 2.30258 -0.00001 0.00000 -0.00003 -0.00003 2.30255 A1 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A2 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A3 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A4 2.02477 0.00000 0.00000 0.00002 0.00002 2.02479 A5 2.09544 0.00000 0.00000 0.00000 0.00001 2.09545 A6 2.16297 0.00000 0.00000 -0.00002 -0.00002 2.16295 A7 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A8 2.10072 0.00000 0.00000 0.00002 0.00002 2.10075 A9 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A10 2.10163 0.00000 0.00000 0.00000 0.00000 2.10163 A11 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A12 2.09078 0.00000 0.00000 0.00000 0.00000 2.09078 A13 2.13244 0.00000 0.00000 0.00000 0.00000 2.13244 A14 2.10072 0.00000 0.00000 0.00002 0.00002 2.10075 A15 2.05002 0.00000 -0.00001 -0.00002 -0.00002 2.05000 A16 2.00896 0.00000 -0.00001 -0.00001 -0.00002 2.00895 A17 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 A18 2.13711 0.00000 0.00001 0.00000 0.00001 2.13712 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000041 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-7.175949D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.3988 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0968 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5141 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3988 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0968 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5141 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4051 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0969 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4051 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0915 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0969 -DE/DX = 0.0 ! ! R12 R(7,12) 1.2185 -DE/DX = 0.0 ! ! A1 A(5,1,6) 116.0107 -DE/DX = 0.0 ! ! A2 A(5,1,12) 120.0601 -DE/DX = 0.0 ! ! A3 A(6,1,12) 123.9291 -DE/DX = 0.0 ! ! A4 A(3,2,8) 116.0107 -DE/DX = 0.0 ! ! A5 A(3,2,12) 120.0601 -DE/DX = 0.0 ! ! A6 A(8,2,12) 123.9291 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.1801 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.3626 -DE/DX = 0.0 ! ! A9 A(4,3,9) 117.4573 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4145 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.7928 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.7928 -DE/DX = 0.0 ! ! A13 A(1,5,4) 122.1801 -DE/DX = 0.0 ! ! A14 A(1,5,11) 120.3626 -DE/DX = 0.0 ! ! A15 A(4,5,11) 117.4573 -DE/DX = 0.0 ! ! A16 A(1,12,2) 115.1052 -DE/DX = 0.0 ! ! A17 A(1,12,7) 122.4474 -DE/DX = 0.0 ! ! A18 A(2,12,7) 122.4474 -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 1.277695 -0.728909 2 6 0 0.000000 -1.277695 -0.728909 3 6 0 0.000000 -1.219428 0.668710 4 6 0 0.000000 0.000000 1.366878 5 6 0 0.000000 1.219428 0.668710 6 1 0 0.000000 2.282597 -1.168429 7 1 0 0.000000 0.000000 -2.759716 8 1 0 0.000000 -2.282597 -1.168429 9 1 0 0.000000 -2.141966 1.262105 10 1 0 0.000000 0.000000 2.458370 11 1 0 0.000000 2.141966 1.262105 12 5 0 0.000000 0.000000 -1.541243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.555390 0.000000 3 C 2.861636 1.398833 0.000000 4 C 2.454553 2.454553 1.405149 0.000000 5 C 1.398833 2.861636 2.438855 1.405149 0.000000 6 H 1.096816 3.587319 3.954650 3.411456 2.122595 7 H 2.399309 2.399309 3.638834 4.126595 3.638834 8 H 3.587319 1.096816 2.122595 3.411456 3.954650 9 H 3.957047 2.170507 1.096902 2.144527 3.413369 10 H 3.433839 3.433839 2.165614 1.091491 2.165614 11 H 2.170507 3.957047 3.413369 2.144527 1.096902 12 B 1.514065 1.514065 2.524064 2.908122 2.524064 6 7 8 9 10 6 H 0.000000 7 H 2.782524 0.000000 8 H 4.565193 2.782524 0.000000 9 H 5.048193 4.556650 2.434599 0.000000 10 H 4.285314 5.218086 4.285314 2.453379 0.000000 11 H 2.434599 4.556650 5.048193 4.283932 2.453379 12 B 2.312842 1.218473 2.312842 3.527999 3.999613 11 12 11 H 0.000000 12 B 3.527999 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 1.277695 -0.720584 2 6 0 0.000000 -1.277695 -0.720584 3 6 0 0.000000 -1.219428 0.677035 4 6 0 0.000000 0.000000 1.375203 5 6 0 0.000000 1.219428 0.677035 6 1 0 0.000000 2.282597 -1.160104 7 1 0 0.000000 0.000000 -2.751391 8 1 0 0.000000 -2.282597 -1.160104 9 1 0 0.000000 -2.141966 1.270430 10 1 0 0.000000 0.000000 2.466695 11 1 0 0.000000 2.141966 1.270430 12 5 0 0.000000 0.000000 -1.532918 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5096503 5.3412517 2.7120721 ********************************************************************** 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 -9.97444 -9.94511 -9.94510 Alpha occ. eigenvalues -- -6.47351 -0.60437 -0.51954 -0.46083 -0.36649 Alpha occ. eigenvalues -- -0.32170 -0.28949 -0.20936 -0.20372 -0.18995 Alpha occ. eigenvalues -- -0.16885 -0.13210 -0.09169 -0.08376 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21472 0.23249 0.26833 0.31518 0.33510 Alpha virt. eigenvalues -- 0.35289 0.35785 0.37026 0.41018 0.45221 Alpha virt. eigenvalues -- 0.48963 0.50923 0.51674 0.61208 0.61784 Alpha virt. eigenvalues -- 0.67923 0.69086 0.73807 0.76096 0.78831 Alpha virt. eigenvalues -- 0.80227 0.80420 0.81754 0.82592 0.83739 Alpha virt. eigenvalues -- 0.85613 0.86863 0.93700 0.98932 1.00624 Alpha virt. eigenvalues -- 1.01166 1.03236 1.03480 1.05600 1.11352 Alpha virt. eigenvalues -- 1.13413 1.16335 1.18820 1.26627 1.28280 Alpha virt. eigenvalues -- 1.30647 1.39442 1.39747 1.40914 1.48828 Alpha virt. eigenvalues -- 1.55973 1.58320 1.61784 1.62227 1.63728 Alpha virt. eigenvalues -- 1.75573 1.84654 1.86832 2.00410 2.06992 Alpha virt. eigenvalues -- 2.07255 2.08977 2.11661 2.11759 2.15268 Alpha virt. eigenvalues -- 2.18611 2.20395 2.28187 2.36344 2.45629 Alpha virt. eigenvalues -- 2.48178 2.50355 2.52050 2.53012 2.53654 Alpha virt. eigenvalues -- 2.58795 2.59188 2.60334 2.66648 2.66849 Alpha virt. eigenvalues -- 2.67680 2.73908 2.74837 2.77917 2.81020 Alpha virt. eigenvalues -- 2.88084 2.91980 2.93107 3.13327 3.19470 Alpha virt. eigenvalues -- 3.24202 3.31687 3.41497 3.42256 3.50885 Alpha virt. eigenvalues -- 3.62023 3.66279 3.86817 4.07555 4.38386 Alpha virt. eigenvalues -- 4.41708 4.61103 4.68164 4.95135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812593 -0.011783 -0.031099 -0.037406 0.574409 0.310662 2 C -0.011783 4.812593 0.574409 -0.037406 -0.031099 0.003115 3 C -0.031099 0.574409 4.860437 0.528388 -0.039742 0.000827 4 C -0.037406 -0.037406 0.528388 4.990310 0.528388 0.008781 5 C 0.574409 -0.031099 -0.039742 0.528388 4.860437 -0.043544 6 H 0.310662 0.003115 0.000827 0.008781 -0.043544 0.840725 7 H -0.026247 -0.026247 0.001129 0.001589 0.001129 -0.002386 8 H 0.003115 0.310662 -0.043544 0.008781 0.000827 -0.000154 9 H 0.000212 -0.052679 0.322495 -0.070278 0.007307 0.000018 10 H 0.006201 0.006201 -0.054931 0.340043 -0.054931 -0.000283 11 H -0.052679 0.000212 0.007307 -0.070278 0.322495 -0.016108 12 B 0.559748 0.559748 -0.017383 -0.078134 -0.017383 -0.060627 7 8 9 10 11 12 1 C -0.026247 0.003115 0.000212 0.006201 -0.052679 0.559748 2 C -0.026247 0.310662 -0.052679 0.006201 0.000212 0.559748 3 C 0.001129 -0.043544 0.322495 -0.054931 0.007307 -0.017383 4 C 0.001589 0.008781 -0.070278 0.340043 -0.070278 -0.078134 5 C 0.001129 0.000827 0.007307 -0.054931 0.322495 -0.017383 6 H -0.002386 -0.000154 0.000018 -0.000283 -0.016108 -0.060627 7 H 0.957652 -0.002386 -0.000189 0.000012 -0.000189 0.320823 8 H -0.002386 0.840725 -0.016108 -0.000283 0.000018 -0.060627 9 H -0.000189 -0.016108 0.836428 -0.009969 -0.000271 0.009124 10 H 0.000012 -0.000283 -0.009969 0.803718 -0.009969 0.000675 11 H -0.000189 0.000018 -0.000271 -0.009969 0.836428 0.009124 12 B 0.320823 -0.060627 0.009124 0.000675 0.009124 3.844686 Mulliken charges: 1 1 C -0.107725 2 C -0.107725 3 C -0.108294 4 C -0.112778 5 C -0.108294 6 H -0.041027 7 H -0.224689 8 H -0.041027 9 H -0.026091 10 H -0.026484 11 H -0.026091 12 B -0.069775 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148752 2 C -0.148752 3 C -0.134385 4 C -0.139263 5 C -0.134385 12 B -0.294463 Electronic spatial extent (au): = 498.8883 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8456 Tot= 2.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9730 YY= -43.8547 ZZ= -49.9598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2895 YY= 1.4078 ZZ= -4.6973 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3869 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6205 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6396 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1654 YYYY= -364.7243 ZZZZ= -431.1267 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9373 XXZZ= -73.2481 YYZZ= -124.8738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883725657027D+02 E-N=-8.921769132537D+02 KE= 2.169336985814D+02 Symmetry A1 KE= 1.339790767922D+02 Symmetry A2 KE= 2.150425895052D+00 Symmetry B1 KE= 3.751896832870D+00 Symmetry B2 KE= 7.705229906128D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C5H6B1(1-)|PM191 2|16-Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integr al=grid=ultrafine scf=conver=9||Boratabenzene optimisation||-1,1|C,0., 1.2776950669,-0.728909106|C,0.,-1.2776950669,-0.728909106|C,0.,-1.2194 277115,0.6687103174|C,0.,0.,1.3668784081|C,0.,1.2194277115,0.668710317 4|H,0.,2.2825967216,-1.1684293528|H,0.,0.,-2.7597162188|H,0.,-2.282596 7216,-1.1684293528|H,0.,-2.1419661823,1.262104701|H,0.,0.,2.458369728| H,0.,2.1419661823,1.262104701|B,0.,0.,-1.5412432764||Version=EM64W-G09 RevD.01|State=1-A1|HF=-219.020523|RMSD=8.968e-010|RMSF=5.255e-006|Dipo le=0.,0.,1.1195412|Quadrupole=2.4456691,1.0466667,-3.4923358,0.,0.,0.| PG=C02V [C2(H1B1C1H1),SGV(C4H4)]||@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 16 10:37:04 2014.