Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\rea ctants\KK_cyclo_HF_freq.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- KK_cyclo_HF_freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.72386 1.27921 C 0. 1.4087 0.12508 C 0. 0.76082 -1.2075 C 0. -0.76082 -1.2075 C 0. -1.4087 0.12508 C 0. -0.72386 1.27921 H 0. 1.23145 2.25506 H 0. 2.50973 0.1122 H -0.90083 1.12747 -1.77399 H -0.90083 -1.12747 -1.77399 H 0. -2.50973 0.1122 H 0. -1.23145 2.25506 H 0.90083 -1.12747 -1.77399 H 0.90083 1.12747 -1.77399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,6) 1.4477 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.4817 estimate D2E/DX2 ! ! R5 R(2,8) 1.1011 estimate D2E/DX2 ! ! R6 R(3,4) 1.5216 estimate D2E/DX2 ! ! R7 R(3,9) 1.1255 estimate D2E/DX2 ! ! R8 R(3,14) 1.1255 estimate D2E/DX2 ! ! R9 R(4,5) 1.4817 estimate D2E/DX2 ! ! R10 R(4,10) 1.1255 estimate D2E/DX2 ! ! R11 R(4,13) 1.1255 estimate D2E/DX2 ! ! R12 R(5,6) 1.342 estimate D2E/DX2 ! ! R13 R(5,11) 1.1011 estimate D2E/DX2 ! ! R14 R(6,12) 1.1 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6842 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8348 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.481 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3874 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.3542 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.2584 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.9283 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.0716 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.0716 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0113 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.0113 estimate D2E/DX2 ! ! A12 A(9,3,14) 106.3284 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.9283 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.0113 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.0113 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.0716 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.0716 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.3284 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.3874 estimate D2E/DX2 ! ! A20 A(4,5,11) 115.2584 estimate D2E/DX2 ! ! A21 A(6,5,11) 121.3542 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6842 estimate D2E/DX2 ! ! A23 A(1,6,12) 117.481 estimate D2E/DX2 ! ! A24 A(5,6,12) 121.8348 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 122.66 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.66 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.34 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.34 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.1636 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.1636 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.1636 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.6728 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.1636 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.6728 estimate D2E/DX2 ! ! D23 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,11) 180.0 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.66 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.34 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 122.66 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -57.34 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 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 0.723860 1.279209 2 6 0 0.000000 1.408702 0.125079 3 6 0 0.000000 0.760820 -1.207503 4 6 0 0.000000 -0.760820 -1.207503 5 6 0 0.000000 -1.408702 0.125079 6 6 0 0.000000 -0.723860 1.279209 7 1 0 0.000000 1.231445 2.255061 8 1 0 0.000000 2.509729 0.112204 9 1 0 -0.900832 1.127469 -1.773988 10 1 0 -0.900832 -1.127469 -1.773988 11 1 0 0.000000 -2.509729 0.112204 12 1 0 0.000000 -1.231445 2.255061 13 1 0 0.900832 -1.127469 -1.773988 14 1 0 0.900832 1.127469 -1.773988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342023 0.000000 3 C 2.486987 1.481731 0.000000 4 C 2.896206 2.546095 1.521640 0.000000 5 C 2.424837 2.817404 2.546095 1.481731 0.000000 6 C 1.447720 2.424837 2.896206 2.486987 1.342023 7 H 1.099968 2.137345 3.494401 3.994805 3.392226 8 H 2.133361 1.101102 2.190961 3.526772 3.918452 9 H 3.208802 2.120624 1.125538 2.167496 3.293952 10 H 3.682517 3.293952 2.167496 1.125538 2.120624 11 H 3.437732 3.918452 3.526772 2.190961 1.101102 12 H 2.185293 3.392226 3.994805 3.494401 2.137345 13 H 3.682517 3.293952 2.167496 1.125538 2.120624 14 H 3.208802 2.120624 1.125538 2.167496 3.293952 6 7 8 9 10 6 C 0.000000 7 H 2.185293 0.000000 8 H 3.437732 2.495165 0.000000 9 H 3.682517 4.129836 2.505965 0.000000 10 H 3.208802 4.754914 4.195048 2.254938 0.000000 11 H 2.133361 4.311406 5.019458 4.195048 2.505965 12 H 1.099968 2.462890 4.311406 4.754914 4.129836 13 H 3.208802 4.754914 4.195048 2.886302 1.801664 14 H 3.682517 4.129836 2.505965 1.801664 2.886302 11 12 13 14 11 H 0.000000 12 H 2.495165 0.000000 13 H 2.505965 4.129836 0.000000 14 H 4.195048 4.754914 2.254938 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.723860 1.279209 2 6 0 0.000000 1.408702 0.125079 3 6 0 0.000000 0.760820 -1.207503 4 6 0 0.000000 -0.760820 -1.207503 5 6 0 0.000000 -1.408702 0.125079 6 6 0 0.000000 -0.723860 1.279209 7 1 0 0.000000 1.231445 2.255061 8 1 0 0.000000 2.509729 0.112204 9 1 0 -0.900832 1.127469 -1.773988 10 1 0 -0.900832 -1.127469 -1.773988 11 1 0 0.000000 -2.509729 0.112204 12 1 0 0.000000 -1.231445 2.255061 13 1 0 0.900832 -1.127469 -1.773988 14 1 0 0.900832 1.127469 -1.773988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441779 5.0133304 2.6252478 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6507013554 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.94D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (B2) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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(RHF) = -230.529703195 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0027 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17482 -11.17441 -11.17371 -11.17345 -11.16855 Alpha occ. eigenvalues -- -11.16798 -1.13233 -1.01001 -1.00905 -0.84515 Alpha occ. eigenvalues -- -0.80323 -0.68708 -0.64009 -0.62181 -0.59944 Alpha occ. eigenvalues -- -0.57343 -0.53875 -0.50225 -0.46859 -0.45325 Alpha occ. eigenvalues -- -0.42733 -0.28812 Alpha virt. eigenvalues -- 0.12759 0.24774 0.28616 0.29118 0.29307 Alpha virt. eigenvalues -- 0.32008 0.35251 0.35700 0.37381 0.42185 Alpha virt. eigenvalues -- 0.43124 0.45426 0.48057 0.54988 0.72211 Alpha virt. eigenvalues -- 0.79616 0.89736 0.92934 0.93745 0.99179 Alpha virt. eigenvalues -- 1.02084 1.05618 1.06099 1.09263 1.10213 Alpha virt. eigenvalues -- 1.10917 1.11601 1.13686 1.18864 1.22467 Alpha virt. eigenvalues -- 1.29807 1.29831 1.30209 1.36073 1.37087 Alpha virt. eigenvalues -- 1.38637 1.41267 1.42047 1.48567 1.56904 Alpha virt. eigenvalues -- 1.61775 1.68753 1.74174 1.82395 1.99426 Alpha virt. eigenvalues -- 2.21275 2.28968 2.91045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223107 0.562565 -0.091092 0.003627 -0.105312 0.327283 2 C 0.562565 5.262790 0.263919 -0.066425 -0.008045 -0.105312 3 C -0.091092 0.263919 5.460329 0.222175 -0.066425 0.003627 4 C 0.003627 -0.066425 0.222175 5.460329 0.263919 -0.091092 5 C -0.105312 -0.008045 -0.066425 0.263919 5.262790 0.562565 6 C 0.327283 -0.105312 0.003627 -0.091092 0.562565 5.223107 7 H 0.397872 -0.030761 0.002007 0.000059 0.002115 -0.034129 8 H -0.034892 0.400065 -0.040632 0.002413 -0.000165 0.002545 9 H 0.001694 -0.053425 0.391749 -0.045131 0.003802 -0.000216 10 H -0.000216 0.003802 -0.045131 0.391749 -0.053425 0.001694 11 H 0.002545 -0.000165 0.002413 -0.040632 0.400065 -0.034892 12 H -0.034129 0.002115 0.000059 0.002007 -0.030761 0.397872 13 H -0.000216 0.003802 -0.045131 0.391749 -0.053425 0.001694 14 H 0.001694 -0.053425 0.391749 -0.045131 0.003802 -0.000216 7 8 9 10 11 12 1 C 0.397872 -0.034892 0.001694 -0.000216 0.002545 -0.034129 2 C -0.030761 0.400065 -0.053425 0.003802 -0.000165 0.002115 3 C 0.002007 -0.040632 0.391749 -0.045131 0.002413 0.000059 4 C 0.000059 0.002413 -0.045131 0.391749 -0.040632 0.002007 5 C 0.002115 -0.000165 0.003802 -0.053425 0.400065 -0.030761 6 C -0.034129 0.002545 -0.000216 0.001694 -0.034892 0.397872 7 H 0.437877 -0.001840 -0.000040 0.000000 -0.000033 -0.000939 8 H -0.001840 0.452689 -0.001213 -0.000039 0.000002 -0.000033 9 H -0.000040 -0.001213 0.516297 -0.007800 -0.000039 0.000000 10 H 0.000000 -0.000039 -0.007800 0.516297 -0.001213 -0.000040 11 H -0.000033 0.000002 -0.000039 -0.001213 0.452689 -0.001840 12 H -0.000939 -0.000033 0.000000 -0.000040 -0.001840 0.437877 13 H 0.000000 -0.000039 0.002411 -0.025810 -0.001213 -0.000040 14 H -0.000040 -0.001213 -0.025810 0.002411 -0.000039 0.000000 13 14 1 C -0.000216 0.001694 2 C 0.003802 -0.053425 3 C -0.045131 0.391749 4 C 0.391749 -0.045131 5 C -0.053425 0.003802 6 C 0.001694 -0.000216 7 H 0.000000 -0.000040 8 H -0.000039 -0.001213 9 H 0.002411 -0.025810 10 H -0.025810 0.002411 11 H -0.001213 -0.000039 12 H -0.000040 0.000000 13 H 0.516297 -0.007800 14 H -0.007800 0.516297 Mulliken charges: 1 1 C -0.254531 2 C -0.181500 3 C -0.449615 4 C -0.449615 5 C -0.181500 6 C -0.254531 7 H 0.227852 8 H 0.222351 9 H 0.217721 10 H 0.217721 11 H 0.222351 12 H 0.227852 13 H 0.217721 14 H 0.217721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026679 2 C 0.040852 3 C -0.014173 4 C -0.014173 5 C 0.040852 6 C -0.026679 Electronic spatial extent (au): = 514.7108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5158 Tot= 0.5158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5890 YY= -35.1761 ZZ= -34.8071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7316 YY= 1.6813 ZZ= 2.0503 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 6.7415 XYY= 0.0000 XXY= 0.0000 XXZ= -4.9921 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0268 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -56.2540 YYYY= -295.5590 ZZZZ= -315.0832 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.9732 XXZZ= -64.8634 YYZZ= -105.5329 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.186507013554D+02 E-N=-9.730078374579D+02 KE= 2.299126751930D+02 Symmetry A1 KE= 1.133044073871D+02 Symmetry A2 KE= 4.206476760063D+00 Symmetry B1 KE= 3.579165932851D+00 Symmetry B2 KE= 1.088226251130D+02 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 0.035657075 -0.006531601 2 6 0.000000000 0.015912346 0.038434523 3 6 0.000000000 0.026039391 -0.038116525 4 6 0.000000000 -0.026039391 -0.038116525 5 6 0.000000000 -0.015912346 0.038434523 6 6 0.000000000 -0.035657075 -0.006531601 7 1 0.000000000 -0.005842734 -0.018790718 8 1 0.000000000 -0.018577367 0.003647949 9 1 0.021052011 -0.005301360 0.010678186 10 1 0.021052011 0.005301360 0.010678186 11 1 0.000000000 0.018577367 0.003647949 12 1 0.000000000 0.005842734 -0.018790718 13 1 -0.021052011 0.005301360 0.010678186 14 1 -0.021052011 -0.005301360 0.010678186 ------------------------------------------------------------------- Cartesian Forces: Max 0.038434523 RMS 0.018376627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027280645 RMS 0.010031048 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00686 0.01457 0.01617 0.01798 0.02123 Eigenvalues --- 0.02129 0.02430 0.03676 0.03691 0.05546 Eigenvalues --- 0.05825 0.10031 0.10039 0.10161 0.12601 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22001 0.29636 0.31009 0.31009 Eigenvalues --- 0.31009 0.31009 0.33098 0.33561 0.33561 Eigenvalues --- 0.33686 0.33686 0.34067 0.37695 0.54036 Eigenvalues --- 0.55822 RFO step: Lambda=-1.96006804D-02 EMin= 6.85681713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03359556 RMS(Int)= 0.00047719 Iteration 2 RMS(Cart)= 0.00052949 RMS(Int)= 0.00002998 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00002998 ClnCor: largest displacement from symmetrization is 5.71D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.02728 0.00000 -0.04732 -0.04730 2.48876 R2 2.73579 0.01903 0.00000 0.04456 0.04459 2.78039 R3 2.07864 -0.01937 0.00000 -0.05433 -0.05433 2.02431 R4 2.80007 0.01862 0.00000 0.05244 0.05243 2.85249 R5 2.08078 -0.01862 0.00000 -0.05242 -0.05242 2.02836 R6 2.87548 0.02356 0.00000 0.07627 0.07624 2.95173 R7 2.12696 -0.02395 0.00000 -0.07265 -0.07265 2.05431 R8 2.12696 -0.02395 0.00000 -0.07265 -0.07265 2.05431 R9 2.80007 0.01862 0.00000 0.05244 0.05243 2.85249 R10 2.12696 -0.02395 0.00000 -0.07265 -0.07265 2.05431 R11 2.12696 -0.02395 0.00000 -0.07265 -0.07265 2.05431 R12 2.53606 -0.02728 0.00000 -0.04732 -0.04730 2.48876 R13 2.08078 -0.01862 0.00000 -0.05242 -0.05242 2.02836 R14 2.07864 -0.01937 0.00000 -0.05433 -0.05433 2.02431 A1 2.10634 0.00551 0.00000 0.01557 0.01560 2.12194 A2 2.12642 -0.00638 0.00000 -0.02797 -0.02798 2.09844 A3 2.05043 0.00087 0.00000 0.01240 0.01238 2.06281 A4 2.15352 -0.00062 0.00000 -0.00406 -0.00408 2.14944 A5 2.11803 -0.00326 0.00000 -0.01784 -0.01783 2.10020 A6 2.01164 0.00388 0.00000 0.02190 0.02191 2.03355 A7 2.02333 -0.00489 0.00000 -0.01151 -0.01153 2.01181 A8 1.88620 0.00088 0.00000 -0.00011 -0.00004 1.88616 A9 1.88620 0.00088 0.00000 -0.00011 -0.00004 1.88616 A10 1.90261 0.00295 0.00000 0.01665 0.01666 1.91926 A11 1.90261 0.00295 0.00000 0.01665 0.01666 1.91926 A12 1.85578 -0.00273 0.00000 -0.02343 -0.02354 1.83224 A13 2.02333 -0.00489 0.00000 -0.01151 -0.01153 2.01181 A14 1.90261 0.00295 0.00000 0.01665 0.01666 1.91926 A15 1.90261 0.00295 0.00000 0.01665 0.01666 1.91926 A16 1.88620 0.00088 0.00000 -0.00011 -0.00004 1.88616 A17 1.88620 0.00088 0.00000 -0.00011 -0.00004 1.88616 A18 1.85578 -0.00273 0.00000 -0.02343 -0.02354 1.83224 A19 2.15352 -0.00062 0.00000 -0.00406 -0.00408 2.14944 A20 2.01164 0.00388 0.00000 0.02190 0.02191 2.03355 A21 2.11803 -0.00326 0.00000 -0.01784 -0.01783 2.10020 A22 2.10634 0.00551 0.00000 0.01557 0.01560 2.12194 A23 2.05043 0.00087 0.00000 0.01240 0.01238 2.06281 A24 2.12642 -0.00638 0.00000 -0.02797 -0.02798 2.09844 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.14082 0.00115 0.00000 0.01375 0.01374 2.15456 D11 -2.14082 -0.00115 0.00000 -0.01375 -0.01374 -2.15456 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00077 0.00115 0.00000 0.01375 0.01374 -0.98704 D14 1.00077 -0.00115 0.00000 -0.01375 -0.01374 0.98704 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.13216 0.00001 0.00000 0.00483 0.00479 2.13695 D17 -2.13216 -0.00001 0.00000 -0.00483 -0.00479 -2.13695 D18 -2.13216 -0.00001 0.00000 -0.00483 -0.00479 -2.13695 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.01887 -0.00002 0.00000 -0.00966 -0.00958 2.00929 D21 2.13216 0.00001 0.00000 0.00483 0.00479 2.13695 D22 -2.01887 0.00002 0.00000 0.00966 0.00958 -2.00929 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -2.14082 -0.00115 0.00000 -0.01375 -0.01374 -2.15456 D27 1.00077 -0.00115 0.00000 -0.01375 -0.01374 0.98704 D28 2.14082 0.00115 0.00000 0.01375 0.01374 2.15456 D29 -1.00077 0.00115 0.00000 0.01375 0.01374 -0.98704 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027281 0.000450 NO RMS Force 0.010031 0.000300 NO Maximum Displacement 0.100914 0.001800 NO RMS Displacement 0.033329 0.001200 NO Predicted change in Energy=-1.037426D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735658 1.264252 2 6 0 0.000000 1.425315 0.142270 3 6 0 0.000000 0.780993 -1.222779 4 6 0 0.000000 -0.780993 -1.222779 5 6 0 0.000000 -1.425315 0.142270 6 6 0 0.000000 -0.735658 1.264252 7 1 0 0.000000 1.241705 2.208404 8 1 0 0.000000 2.498426 0.165605 9 1 0 -0.862334 1.152189 -1.770839 10 1 0 -0.862334 -1.152189 -1.770839 11 1 0 0.000000 -2.498426 0.165605 12 1 0 0.000000 -1.241705 2.208404 13 1 0 0.862334 -1.152189 -1.770839 14 1 0 0.862334 1.152189 -1.770839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316993 0.000000 3 C 2.487444 1.509473 0.000000 4 C 2.912997 2.594447 1.561986 0.000000 5 C 2.434882 2.850630 2.594447 1.509473 0.000000 6 C 1.471317 2.434882 2.912997 2.487444 1.316993 7 H 1.071217 2.074277 3.461975 3.983005 3.373708 8 H 2.077107 1.073364 2.208435 3.561208 3.923810 9 H 3.182592 2.116176 1.087095 2.186592 3.323723 10 H 3.676869 3.323723 2.186592 1.087095 2.116176 11 H 3.415600 3.923810 3.561208 2.208435 1.073364 12 H 2.191207 3.373708 3.983005 3.461975 2.074277 13 H 3.676869 3.323723 2.186592 1.087095 2.116176 14 H 3.182592 2.116176 1.087095 2.186592 3.323723 6 7 8 9 10 6 C 0.000000 7 H 2.191207 0.000000 8 H 3.415600 2.398411 0.000000 9 H 3.676869 4.072592 2.511133 0.000000 10 H 3.182592 4.723211 4.221425 2.304379 0.000000 11 H 2.077107 4.261643 4.996852 4.221425 2.511133 12 H 1.071217 2.483410 4.261643 4.723211 4.072592 13 H 3.182592 4.723211 4.221425 2.878305 1.724668 14 H 3.676869 4.072592 2.511133 1.724668 2.878305 11 12 13 14 11 H 0.000000 12 H 2.398411 0.000000 13 H 2.511133 4.072592 0.000000 14 H 4.221425 4.723211 2.304379 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735658 1.267216 2 6 0 0.000000 1.425315 0.145234 3 6 0 0.000000 0.780993 -1.219815 4 6 0 0.000000 -0.780993 -1.219815 5 6 0 0.000000 -1.425315 0.145234 6 6 0 0.000000 -0.735658 1.267216 7 1 0 0.000000 1.241705 2.211368 8 1 0 0.000000 2.498426 0.168570 9 1 0 -0.862334 1.152189 -1.767874 10 1 0 -0.862334 -1.152189 -1.767874 11 1 0 0.000000 -2.498426 0.168570 12 1 0 0.000000 -1.241705 2.211368 13 1 0 0.862334 -1.152189 -1.767874 14 1 0 0.862334 1.152189 -1.767874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0435732 5.0324926 2.5966107 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5555444213 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.01D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_HF_freq.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3974790. 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(RHF) = -230.539444508 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0015 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 0.000438732 0.001574443 2 6 0.000000000 0.000049140 0.001731028 3 6 0.000000000 0.003332681 -0.005627878 4 6 0.000000000 -0.003332681 -0.005627878 5 6 0.000000000 -0.000049140 0.001731028 6 6 0.000000000 -0.000438732 0.001574443 7 1 0.000000000 -0.000341340 0.001669121 8 1 0.000000000 0.000684225 -0.000857574 9 1 -0.000838444 -0.002077371 0.000755430 10 1 -0.000838444 0.002077371 0.000755430 11 1 0.000000000 -0.000684225 -0.000857574 12 1 0.000000000 0.000341340 0.001669121 13 1 0.000838444 0.002077371 0.000755430 14 1 0.000838444 -0.002077371 0.000755430 ------------------------------------------------------------------- Cartesian Forces: Max 0.005627878 RMS 0.001742116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003753432 RMS 0.001118252 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.74D-03 DEPred=-1.04D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2584D-01 Trust test= 9.39D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00686 0.01466 0.01602 0.01779 0.02105 Eigenvalues --- 0.02119 0.02418 0.03665 0.03687 0.05485 Eigenvalues --- 0.05841 0.10018 0.10137 0.10179 0.12550 Eigenvalues --- 0.15999 0.16000 0.16000 0.16280 0.21943 Eigenvalues --- 0.21987 0.22000 0.29846 0.30622 0.31009 Eigenvalues --- 0.31009 0.31009 0.33096 0.33118 0.33561 Eigenvalues --- 0.33625 0.33686 0.35195 0.37485 0.54144 Eigenvalues --- 0.57763 RFO step: Lambda=-4.29889686D-04 EMin= 6.86380930D-03 Quartic linear search produced a step of -0.02285. Iteration 1 RMS(Cart)= 0.00743333 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00003745 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002366 ClnCor: largest displacement from symmetrization is 4.50D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48876 0.00311 0.00108 0.00292 0.00400 2.49276 R2 2.78039 0.00076 -0.00102 0.00383 0.00280 2.78319 R3 2.02431 0.00131 0.00124 0.00108 0.00232 2.02663 R4 2.85249 0.00375 -0.00120 0.01342 0.01223 2.86472 R5 2.02836 0.00067 0.00120 -0.00069 0.00051 2.02888 R6 2.95173 -0.00075 -0.00174 0.00180 0.00007 2.95179 R7 2.05431 -0.00043 0.00166 -0.00499 -0.00333 2.05099 R8 2.05431 -0.00043 0.00166 -0.00499 -0.00333 2.05099 R9 2.85249 0.00375 -0.00120 0.01342 0.01223 2.86472 R10 2.05431 -0.00043 0.00166 -0.00499 -0.00333 2.05099 R11 2.05431 -0.00043 0.00166 -0.00499 -0.00333 2.05099 R12 2.48876 0.00311 0.00108 0.00292 0.00400 2.49276 R13 2.02836 0.00067 0.00120 -0.00069 0.00051 2.02888 R14 2.02431 0.00131 0.00124 0.00108 0.00232 2.02663 A1 2.12194 -0.00072 -0.00036 -0.00220 -0.00257 2.11937 A2 2.09844 0.00146 0.00064 0.00675 0.00739 2.10583 A3 2.06281 -0.00074 -0.00028 -0.00455 -0.00483 2.05798 A4 2.14944 0.00101 0.00009 0.00525 0.00535 2.15479 A5 2.10020 0.00038 0.00041 0.00171 0.00212 2.10232 A6 2.03355 -0.00139 -0.00050 -0.00696 -0.00747 2.02608 A7 2.01181 -0.00029 0.00026 -0.00305 -0.00278 2.00902 A8 1.88616 0.00080 0.00000 0.00542 0.00536 1.89152 A9 1.88616 0.00080 0.00000 0.00542 0.00536 1.89152 A10 1.91926 -0.00120 -0.00038 -0.01128 -0.01166 1.90760 A11 1.91926 -0.00120 -0.00038 -0.01128 -0.01166 1.90760 A12 1.83224 0.00129 0.00054 0.01722 0.01768 1.84992 A13 2.01181 -0.00029 0.00026 -0.00305 -0.00278 2.00902 A14 1.91926 -0.00120 -0.00038 -0.01128 -0.01166 1.90760 A15 1.91926 -0.00120 -0.00038 -0.01128 -0.01166 1.90760 A16 1.88616 0.00080 0.00000 0.00542 0.00536 1.89152 A17 1.88616 0.00080 0.00000 0.00542 0.00536 1.89152 A18 1.83224 0.00129 0.00054 0.01722 0.01768 1.84992 A19 2.14944 0.00101 0.00009 0.00525 0.00535 2.15479 A20 2.03355 -0.00139 -0.00050 -0.00696 -0.00747 2.02608 A21 2.10020 0.00038 0.00041 0.00171 0.00212 2.10232 A22 2.12194 -0.00072 -0.00036 -0.00220 -0.00257 2.11937 A23 2.06281 -0.00074 -0.00028 -0.00455 -0.00483 2.05798 A24 2.09844 0.00146 0.00064 0.00675 0.00739 2.10583 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.15456 -0.00115 -0.00031 -0.01268 -0.01304 2.14152 D11 -2.15456 0.00115 0.00031 0.01268 0.01304 -2.14152 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98704 -0.00115 -0.00031 -0.01268 -0.01304 -1.00007 D14 0.98704 0.00115 0.00031 0.01268 0.01304 1.00007 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.13695 -0.00009 -0.00011 -0.00395 -0.00405 2.13290 D17 -2.13695 0.00009 0.00011 0.00395 0.00405 -2.13290 D18 -2.13695 0.00009 0.00011 0.00395 0.00405 -2.13290 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00929 0.00019 0.00022 0.00790 0.00810 2.01739 D21 2.13695 -0.00009 -0.00011 -0.00395 -0.00405 2.13290 D22 -2.00929 -0.00019 -0.00022 -0.00790 -0.00810 -2.01739 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -2.15456 0.00115 0.00031 0.01268 0.01304 -2.14152 D27 0.98704 0.00115 0.00031 0.01268 0.01304 1.00007 D28 2.15456 -0.00115 -0.00031 -0.01268 -0.01304 2.14152 D29 -0.98704 -0.00115 -0.00031 -0.01268 -0.01304 -1.00007 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003753 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.023632 0.001800 NO RMS Displacement 0.007424 0.001200 NO Predicted change in Energy=-2.225766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736400 1.269692 2 6 0 0.000000 1.424280 0.144138 3 6 0 0.000000 0.781011 -1.228557 4 6 0 0.000000 -0.781011 -1.228557 5 6 0 0.000000 -1.424280 0.144138 6 6 0 0.000000 -0.736400 1.269692 7 1 0 0.000000 1.238456 2.217362 8 1 0 0.000000 2.497759 0.162449 9 1 0 -0.866746 1.139684 -1.774505 10 1 0 -0.866746 -1.139684 -1.774505 11 1 0 0.000000 -2.497759 0.162449 12 1 0 0.000000 -1.238456 2.217362 13 1 0 0.866746 -1.139684 -1.774505 14 1 0 0.866746 1.139684 -1.774505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319110 0.000000 3 C 2.498647 1.515944 0.000000 4 C 2.922975 2.597615 1.562022 0.000000 5 C 2.436270 2.848561 2.597615 1.515944 0.000000 6 C 1.472800 2.436270 2.922975 2.498647 1.319110 7 H 1.072445 2.081535 3.476149 3.994071 3.374673 8 H 2.080474 1.073635 2.209553 3.561634 3.922083 9 H 3.190771 2.124484 1.085335 2.176781 3.317582 10 H 3.679412 3.317582 2.176781 1.085335 2.124484 11 H 3.418446 3.922083 3.561634 2.209553 1.073635 12 H 2.190464 3.374673 3.994071 3.476149 2.081535 13 H 3.679412 3.317582 2.176781 1.085335 2.124484 14 H 3.190771 2.124484 1.085335 2.176781 3.317582 6 7 8 9 10 6 C 0.000000 7 H 2.190464 0.000000 8 H 3.418446 2.410085 0.000000 9 H 3.679412 4.086074 2.519406 0.000000 10 H 3.190771 4.726711 4.211179 2.279368 0.000000 11 H 2.080474 4.264032 4.995519 4.211179 2.519406 12 H 1.072445 2.476911 4.264032 4.726711 4.086074 13 H 3.190771 4.726711 4.211179 2.863653 1.733492 14 H 3.679412 4.086074 2.519406 1.733492 2.863653 11 12 13 14 11 H 0.000000 12 H 2.410085 0.000000 13 H 2.519406 4.086074 0.000000 14 H 4.211179 4.726711 2.279368 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736400 1.272308 2 6 0 0.000000 1.424280 0.146754 3 6 0 0.000000 0.781011 -1.225941 4 6 0 0.000000 -0.781011 -1.225941 5 6 0 0.000000 -1.424280 0.146754 6 6 0 0.000000 -0.736400 1.272308 7 1 0 0.000000 1.238456 2.219979 8 1 0 0.000000 2.497759 0.165066 9 1 0 -0.866746 1.139684 -1.771888 10 1 0 -0.866746 -1.139684 -1.771888 11 1 0 0.000000 -2.497759 0.165066 12 1 0 0.000000 -1.238456 2.219979 13 1 0 0.866746 -1.139684 -1.771888 14 1 0 0.866746 1.139684 -1.771888 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0401020 5.0015037 2.5882365 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2295062674 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_HF_freq.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (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) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=3974790. 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(RHF) = -230.539655463 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0017 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 0.000267128 -0.001044640 2 6 0.000000000 -0.000191782 0.000655739 3 6 0.000000000 0.000821545 -0.000305881 4 6 0.000000000 -0.000821545 -0.000305881 5 6 0.000000000 0.000191782 0.000655739 6 6 0.000000000 -0.000267128 -0.001044640 7 1 0.000000000 0.000080170 0.000254216 8 1 0.000000000 0.000555610 -0.000230454 9 1 -0.000483402 0.000271308 0.000335510 10 1 -0.000483402 -0.000271308 0.000335510 11 1 0.000000000 -0.000555610 -0.000230454 12 1 0.000000000 -0.000080170 0.000254216 13 1 0.000483402 -0.000271308 0.000335510 14 1 0.000483402 0.000271308 0.000335510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044640 RMS 0.000418072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531596 RMS 0.000317328 Search for a local minimum. Step number 3 out of a maximum of 81 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= -2.11D-04 DEPred=-2.23D-04 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 8.4853D-01 1.7993D-01 Trust test= 9.48D-01 RLast= 6.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.01467 0.01606 0.01784 0.02110 Eigenvalues --- 0.02120 0.02422 0.03717 0.03735 0.05132 Eigenvalues --- 0.05551 0.09925 0.10068 0.11238 0.12507 Eigenvalues --- 0.15681 0.16000 0.16000 0.16075 0.21976 Eigenvalues --- 0.22000 0.22847 0.29028 0.31009 0.31009 Eigenvalues --- 0.31009 0.31553 0.33117 0.33561 0.33567 Eigenvalues --- 0.33686 0.34711 0.35279 0.37463 0.54140 Eigenvalues --- 0.59601 RFO step: Lambda=-3.29780680D-05 EMin= 6.87813045D-03 Quartic linear search produced a step of -0.04080. Iteration 1 RMS(Cart)= 0.00222197 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 ClnCor: largest displacement from symmetrization is 8.25D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49276 -0.00057 -0.00016 -0.00062 -0.00079 2.49197 R2 2.78319 0.00054 -0.00011 0.00153 0.00141 2.78460 R3 2.02663 0.00026 -0.00009 0.00095 0.00086 2.02749 R4 2.86472 -0.00026 -0.00050 0.00086 0.00036 2.86508 R5 2.02888 0.00055 -0.00002 0.00157 0.00155 2.03043 R6 2.95179 0.00153 0.00000 0.00521 0.00520 2.95700 R7 2.05099 0.00031 0.00014 0.00048 0.00061 2.05160 R8 2.05099 0.00031 0.00014 0.00048 0.00061 2.05160 R9 2.86472 -0.00026 -0.00050 0.00086 0.00036 2.86508 R10 2.05099 0.00031 0.00014 0.00048 0.00061 2.05160 R11 2.05099 0.00031 0.00014 0.00048 0.00061 2.05160 R12 2.49276 -0.00057 -0.00016 -0.00062 -0.00079 2.49197 R13 2.02888 0.00055 -0.00002 0.00157 0.00155 2.03043 R14 2.02663 0.00026 -0.00009 0.00095 0.00086 2.02749 A1 2.11937 0.00039 0.00010 0.00114 0.00124 2.12061 A2 2.10583 -0.00015 -0.00030 0.00041 0.00011 2.10594 A3 2.05798 -0.00024 0.00020 -0.00155 -0.00135 2.05663 A4 2.15479 -0.00044 -0.00022 -0.00109 -0.00131 2.15348 A5 2.10232 0.00047 -0.00009 0.00254 0.00245 2.10477 A6 2.02608 -0.00002 0.00030 -0.00145 -0.00114 2.02494 A7 2.00902 0.00006 0.00011 -0.00004 0.00007 2.00909 A8 1.89152 -0.00032 -0.00022 -0.00307 -0.00329 1.88824 A9 1.89152 -0.00032 -0.00022 -0.00307 -0.00329 1.88824 A10 1.90760 0.00019 0.00048 0.00045 0.00092 1.90852 A11 1.90760 0.00019 0.00048 0.00045 0.00092 1.90852 A12 1.84992 0.00020 -0.00072 0.00579 0.00506 1.85498 A13 2.00902 0.00006 0.00011 -0.00004 0.00007 2.00909 A14 1.90760 0.00019 0.00048 0.00045 0.00092 1.90852 A15 1.90760 0.00019 0.00048 0.00045 0.00092 1.90852 A16 1.89152 -0.00032 -0.00022 -0.00307 -0.00329 1.88824 A17 1.89152 -0.00032 -0.00022 -0.00307 -0.00329 1.88824 A18 1.84992 0.00020 -0.00072 0.00579 0.00506 1.85498 A19 2.15479 -0.00044 -0.00022 -0.00109 -0.00131 2.15348 A20 2.02608 -0.00002 0.00030 -0.00145 -0.00114 2.02494 A21 2.10232 0.00047 -0.00009 0.00254 0.00245 2.10477 A22 2.11937 0.00039 0.00010 0.00114 0.00124 2.12061 A23 2.05798 -0.00024 0.00020 -0.00155 -0.00135 2.05663 A24 2.10583 -0.00015 -0.00030 0.00041 0.00011 2.10594 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.14152 0.00005 0.00053 -0.00181 -0.00127 2.14025 D11 -2.14152 -0.00005 -0.00053 0.00181 0.00127 -2.14025 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00007 0.00005 0.00053 -0.00181 -0.00127 -1.00134 D14 1.00007 -0.00005 -0.00053 0.00181 0.00127 1.00134 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.13290 -0.00023 0.00017 -0.00371 -0.00355 2.12935 D17 -2.13290 0.00023 -0.00017 0.00371 0.00355 -2.12935 D18 -2.13290 0.00023 -0.00017 0.00371 0.00355 -2.12935 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.01739 0.00046 -0.00033 0.00742 0.00710 2.02449 D21 2.13290 -0.00023 0.00017 -0.00371 -0.00355 2.12935 D22 -2.01739 -0.00046 0.00033 -0.00742 -0.00710 -2.02449 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -2.14152 -0.00005 -0.00053 0.00181 0.00127 -2.14025 D27 1.00007 -0.00005 -0.00053 0.00181 0.00127 1.00134 D28 2.14152 0.00005 0.00053 -0.00181 -0.00127 2.14025 D29 -1.00007 0.00005 0.00053 -0.00181 -0.00127 -1.00134 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.004745 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-1.690034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.268029 2 6 0 0.000000 1.425833 0.143684 3 6 0 0.000000 0.782388 -1.229140 4 6 0 0.000000 -0.782388 -1.229140 5 6 0 0.000000 -1.425833 0.143684 6 6 0 0.000000 -0.736774 1.268029 7 1 0 0.000000 1.237759 2.216780 8 1 0 0.000000 2.500155 0.160708 9 1 0 -0.868656 1.142114 -1.771994 10 1 0 -0.868656 -1.142114 -1.771994 11 1 0 0.000000 -2.500155 0.160708 12 1 0 0.000000 -1.237759 2.216780 13 1 0 0.868656 -1.142114 -1.771994 14 1 0 0.868656 1.142114 -1.771994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318694 0.000000 3 C 2.497585 1.516135 0.000000 4 C 2.922961 2.600170 1.564775 0.000000 5 C 2.437421 2.851666 2.600170 1.516135 0.000000 6 C 1.473548 2.437421 2.922961 2.497585 1.318694 7 H 1.072900 2.081610 3.475878 3.994415 3.375270 8 H 2.082227 1.074457 2.209615 3.564654 3.926024 9 H 3.187570 2.122470 1.085659 2.180128 3.319448 10 H 3.677842 3.319448 2.180128 1.085659 2.122470 11 H 3.421092 3.926024 3.564654 2.209615 1.074457 12 H 2.190641 3.375270 3.994415 3.475878 2.081610 13 H 3.677842 3.319448 2.180128 1.085659 2.122470 14 H 3.187570 2.122470 1.085659 2.180128 3.319448 6 7 8 9 10 6 C 0.000000 7 H 2.190641 0.000000 8 H 3.421092 2.412691 0.000000 9 H 3.677842 4.083384 2.516778 0.000000 10 H 3.187570 4.725322 4.213789 2.284228 0.000000 11 H 2.082227 4.266079 5.000310 4.213789 2.516778 12 H 1.072900 2.475517 4.266079 4.725322 4.083384 13 H 3.187570 4.725322 4.213789 2.869834 1.737311 14 H 3.677842 4.083384 2.516778 1.737311 2.869834 11 12 13 14 11 H 0.000000 12 H 2.412691 0.000000 13 H 2.516778 4.083384 0.000000 14 H 4.213789 4.725322 2.284228 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.271259 2 6 0 0.000000 1.425833 0.146914 3 6 0 0.000000 0.782388 -1.225910 4 6 0 0.000000 -0.782388 -1.225910 5 6 0 0.000000 -1.425833 0.146914 6 6 0 0.000000 -0.736774 1.271259 7 1 0 0.000000 1.237759 2.220010 8 1 0 0.000000 2.500155 0.163938 9 1 0 -0.868656 1.142114 -1.768764 10 1 0 -0.868656 -1.142114 -1.768764 11 1 0 0.000000 -2.500155 0.163938 12 1 0 0.000000 -1.237759 2.220010 13 1 0 0.868656 -1.142114 -1.768764 14 1 0 0.868656 1.142114 -1.768764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0286961 5.0062540 2.5868477 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1638515415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_HF_freq.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (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) Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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(RHF) = -230.539670690 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0017 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 0.000057108 -0.000127741 2 6 0.000000000 -0.000105299 0.000243361 3 6 0.000000000 0.000060867 0.000096680 4 6 0.000000000 -0.000060867 0.000096680 5 6 0.000000000 0.000105299 0.000243361 6 6 0.000000000 -0.000057108 -0.000127741 7 1 0.000000000 -0.000054989 -0.000023172 8 1 0.000000000 -0.000088851 -0.000019277 9 1 0.000054055 -0.000018853 -0.000084925 10 1 0.000054055 0.000018853 -0.000084925 11 1 0.000000000 0.000088851 -0.000019277 12 1 0.000000000 0.000054989 -0.000023172 13 1 -0.000054055 0.000018853 -0.000084925 14 1 -0.000054055 -0.000018853 -0.000084925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243361 RMS 0.000080401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199847 RMS 0.000051170 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-05 DEPred=-1.69D-05 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4098D-02 Trust test= 9.01D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00688 0.01467 0.01607 0.01785 0.02112 Eigenvalues --- 0.02119 0.02423 0.03726 0.03744 0.05548 Eigenvalues --- 0.05549 0.09924 0.10060 0.11392 0.12498 Eigenvalues --- 0.15211 0.16000 0.16000 0.16091 0.21985 Eigenvalues --- 0.22000 0.23170 0.28755 0.31009 0.31009 Eigenvalues --- 0.31009 0.31393 0.33120 0.33561 0.33581 Eigenvalues --- 0.33686 0.34912 0.35549 0.38509 0.54149 Eigenvalues --- 0.58854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.40562258D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91173 0.08827 Iteration 1 RMS(Cart)= 0.00026604 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 7.25D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49197 -0.00020 0.00007 -0.00041 -0.00034 2.49163 R2 2.78460 -0.00013 -0.00012 -0.00019 -0.00032 2.78428 R3 2.02749 -0.00005 -0.00008 -0.00003 -0.00011 2.02738 R4 2.86508 0.00004 -0.00003 0.00008 0.00005 2.86513 R5 2.03043 -0.00009 -0.00014 -0.00007 -0.00021 2.03022 R6 2.95700 -0.00003 -0.00046 0.00042 -0.00004 2.95696 R7 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R8 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R9 2.86508 0.00004 -0.00003 0.00008 0.00005 2.86513 R10 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R11 2.05160 -0.00001 -0.00005 0.00007 0.00002 2.05162 R12 2.49197 -0.00020 0.00007 -0.00041 -0.00034 2.49163 R13 2.03043 -0.00009 -0.00014 -0.00007 -0.00021 2.03022 R14 2.02749 -0.00005 -0.00008 -0.00003 -0.00011 2.02738 A1 2.12061 0.00001 -0.00011 0.00011 0.00000 2.12061 A2 2.10594 0.00004 -0.00001 0.00022 0.00021 2.10615 A3 2.05663 -0.00004 0.00012 -0.00033 -0.00021 2.05642 A4 2.15348 0.00005 0.00012 0.00002 0.00013 2.15361 A5 2.10477 -0.00001 -0.00022 0.00027 0.00005 2.10482 A6 2.02494 -0.00005 0.00010 -0.00028 -0.00018 2.02475 A7 2.00909 -0.00006 -0.00001 -0.00013 -0.00013 2.00896 A8 1.88824 0.00007 0.00029 0.00024 0.00053 1.88876 A9 1.88824 0.00007 0.00029 0.00024 0.00053 1.88876 A10 1.90852 -0.00001 -0.00008 -0.00005 -0.00013 1.90839 A11 1.90852 -0.00001 -0.00008 -0.00005 -0.00013 1.90839 A12 1.85498 -0.00005 -0.00045 -0.00025 -0.00070 1.85429 A13 2.00909 -0.00006 -0.00001 -0.00013 -0.00013 2.00896 A14 1.90852 -0.00001 -0.00008 -0.00005 -0.00013 1.90839 A15 1.90852 -0.00001 -0.00008 -0.00005 -0.00013 1.90839 A16 1.88824 0.00007 0.00029 0.00024 0.00053 1.88876 A17 1.88824 0.00007 0.00029 0.00024 0.00053 1.88876 A18 1.85498 -0.00005 -0.00045 -0.00025 -0.00070 1.85429 A19 2.15348 0.00005 0.00012 0.00002 0.00013 2.15361 A20 2.02494 -0.00005 0.00010 -0.00028 -0.00018 2.02475 A21 2.10477 -0.00001 -0.00022 0.00027 0.00005 2.10482 A22 2.12061 0.00001 -0.00011 0.00011 0.00000 2.12061 A23 2.05663 -0.00004 0.00012 -0.00033 -0.00021 2.05642 A24 2.10594 0.00004 -0.00001 0.00022 0.00021 2.10615 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.14025 -0.00001 0.00011 0.00003 0.00014 2.14039 D11 -2.14025 0.00001 -0.00011 -0.00003 -0.00014 -2.14039 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00134 -0.00001 0.00011 0.00003 0.00014 -1.00121 D14 1.00134 0.00001 -0.00011 -0.00003 -0.00014 1.00121 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.12935 0.00004 0.00031 0.00018 0.00049 2.12984 D17 -2.12935 -0.00004 -0.00031 -0.00018 -0.00049 -2.12984 D18 -2.12935 -0.00004 -0.00031 -0.00018 -0.00049 -2.12984 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.02449 -0.00007 -0.00063 -0.00036 -0.00098 2.02350 D21 2.12935 0.00004 0.00031 0.00018 0.00049 2.12984 D22 -2.02449 0.00007 0.00063 0.00036 0.00098 -2.02350 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -2.14025 0.00001 -0.00011 -0.00003 -0.00014 -2.14039 D27 1.00134 0.00001 -0.00011 -0.00003 -0.00014 1.00121 D28 2.14025 -0.00001 0.00011 0.00003 0.00014 2.14039 D29 -1.00134 -0.00001 0.00011 0.00003 0.00014 -1.00121 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.672441D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3187 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0745 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5648 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0857 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5161 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3187 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.0745 -DE/DX = -0.0001 ! ! R14 R(6,12) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5022 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.6617 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3852 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 120.5943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.0204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1126 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 108.188 -DE/DX = 0.0001 ! ! A9 A(2,3,14) 108.188 -DE/DX = 0.0001 ! ! A10 A(4,3,9) 109.3504 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3504 -DE/DX = 0.0 ! ! A12 A(9,3,14) 106.2828 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1126 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 109.3504 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3504 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.188 -DE/DX = 0.0001 ! ! A17 A(5,4,13) 108.188 -DE/DX = 0.0001 ! ! A18 A(10,4,13) 106.2828 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.3852 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 116.0204 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.5943 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.5022 -DE/DX = 0.0 ! ! A23 A(1,6,12) 117.8361 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.6617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6272 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -122.6272 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3728 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 57.3728 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.0027 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.0027 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.0027 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 115.9945 -DE/DX = -0.0001 ! ! D21 D(14,3,4,5) 122.0027 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -115.9945 -DE/DX = 0.0001 ! ! D23 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6272 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3728 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 122.6272 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -57.3728 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.268029 2 6 0 0.000000 1.425833 0.143684 3 6 0 0.000000 0.782388 -1.229140 4 6 0 0.000000 -0.782388 -1.229140 5 6 0 0.000000 -1.425833 0.143684 6 6 0 0.000000 -0.736774 1.268029 7 1 0 0.000000 1.237759 2.216780 8 1 0 0.000000 2.500155 0.160708 9 1 0 -0.868656 1.142114 -1.771994 10 1 0 -0.868656 -1.142114 -1.771994 11 1 0 0.000000 -2.500155 0.160708 12 1 0 0.000000 -1.237759 2.216780 13 1 0 0.868656 -1.142114 -1.771994 14 1 0 0.868656 1.142114 -1.771994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318694 0.000000 3 C 2.497585 1.516135 0.000000 4 C 2.922961 2.600170 1.564775 0.000000 5 C 2.437421 2.851666 2.600170 1.516135 0.000000 6 C 1.473548 2.437421 2.922961 2.497585 1.318694 7 H 1.072900 2.081610 3.475878 3.994415 3.375270 8 H 2.082227 1.074457 2.209615 3.564654 3.926024 9 H 3.187570 2.122470 1.085659 2.180128 3.319448 10 H 3.677842 3.319448 2.180128 1.085659 2.122470 11 H 3.421092 3.926024 3.564654 2.209615 1.074457 12 H 2.190641 3.375270 3.994415 3.475878 2.081610 13 H 3.677842 3.319448 2.180128 1.085659 2.122470 14 H 3.187570 2.122470 1.085659 2.180128 3.319448 6 7 8 9 10 6 C 0.000000 7 H 2.190641 0.000000 8 H 3.421092 2.412691 0.000000 9 H 3.677842 4.083384 2.516778 0.000000 10 H 3.187570 4.725322 4.213789 2.284228 0.000000 11 H 2.082227 4.266079 5.000310 4.213789 2.516778 12 H 1.072900 2.475517 4.266079 4.725322 4.083384 13 H 3.187570 4.725322 4.213789 2.869834 1.737311 14 H 3.677842 4.083384 2.516778 1.737311 2.869834 11 12 13 14 11 H 0.000000 12 H 2.412691 0.000000 13 H 2.516778 4.083384 0.000000 14 H 4.213789 4.725322 2.284228 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.271259 2 6 0 0.000000 1.425833 0.146914 3 6 0 0.000000 0.782388 -1.225910 4 6 0 0.000000 -0.782388 -1.225910 5 6 0 0.000000 -1.425833 0.146914 6 6 0 0.000000 -0.736774 1.271259 7 1 0 0.000000 1.237759 2.220010 8 1 0 0.000000 2.500155 0.163938 9 1 0 -0.868656 1.142114 -1.768764 10 1 0 -0.868656 -1.142114 -1.768764 11 1 0 0.000000 -2.500155 0.163938 12 1 0 0.000000 -1.237759 2.220010 13 1 0 0.868656 -1.142114 -1.768764 14 1 0 0.868656 1.142114 -1.768764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0286961 5.0062540 2.5868477 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16986 -11.16952 -11.16837 -11.16815 -11.16327 Alpha occ. eigenvalues -- -11.16274 -1.12510 -1.01449 -1.00476 -0.85589 Alpha occ. eigenvalues -- -0.80126 -0.69029 -0.65397 -0.62316 -0.59191 Alpha occ. eigenvalues -- -0.58203 -0.53220 -0.51350 -0.46871 -0.44998 Alpha occ. eigenvalues -- -0.42888 -0.29880 Alpha virt. eigenvalues -- 0.13774 0.26100 0.29174 0.30296 0.30702 Alpha virt. eigenvalues -- 0.32725 0.35391 0.35453 0.38240 0.42204 Alpha virt. eigenvalues -- 0.42657 0.44788 0.46477 0.55719 0.70350 Alpha virt. eigenvalues -- 0.79665 0.88204 0.91805 0.93981 0.98131 Alpha virt. eigenvalues -- 1.02453 1.04397 1.05385 1.07876 1.10911 Alpha virt. eigenvalues -- 1.11166 1.13605 1.13910 1.20265 1.24154 Alpha virt. eigenvalues -- 1.31902 1.32463 1.33588 1.36308 1.39252 Alpha virt. eigenvalues -- 1.41919 1.43929 1.44471 1.45747 1.54887 Alpha virt. eigenvalues -- 1.63531 1.70874 1.74618 1.81460 2.01509 Alpha virt. eigenvalues -- 2.19984 2.28925 2.89415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207068 0.556140 -0.086874 0.002095 -0.099201 0.339173 2 C 0.556140 5.251156 0.279218 -0.058160 -0.007347 -0.099201 3 C -0.086874 0.279218 5.409420 0.248573 -0.058160 0.002095 4 C 0.002095 -0.058160 0.248573 5.409420 0.279218 -0.086874 5 C -0.099201 -0.007347 -0.058160 0.279218 5.251156 0.556140 6 C 0.339173 -0.099201 0.002095 -0.086874 0.556140 5.207068 7 H 0.401629 -0.037286 0.002202 0.000082 0.002026 -0.032059 8 H -0.041186 0.403405 -0.036925 0.001980 -0.000159 0.002725 9 H 0.001678 -0.051077 0.389058 -0.041056 0.003111 -0.000159 10 H -0.000159 0.003111 -0.041056 0.389058 -0.051077 0.001678 11 H 0.002725 -0.000159 0.001980 -0.036925 0.403405 -0.041186 12 H -0.032059 0.002026 0.000082 0.002202 -0.037286 0.401629 13 H -0.000159 0.003111 -0.041056 0.389058 -0.051077 0.001678 14 H 0.001678 -0.051077 0.389058 -0.041056 0.003111 -0.000159 7 8 9 10 11 12 1 C 0.401629 -0.041186 0.001678 -0.000159 0.002725 -0.032059 2 C -0.037286 0.403405 -0.051077 0.003111 -0.000159 0.002026 3 C 0.002202 -0.036925 0.389058 -0.041056 0.001980 0.000082 4 C 0.000082 0.001980 -0.041056 0.389058 -0.036925 0.002202 5 C 0.002026 -0.000159 0.003111 -0.051077 0.403405 -0.037286 6 C -0.032059 0.002725 -0.000159 0.001678 -0.041186 0.401629 7 H 0.437377 -0.002128 -0.000045 -0.000001 -0.000035 -0.000688 8 H -0.002128 0.450314 -0.000804 -0.000031 0.000002 -0.000035 9 H -0.000045 -0.000804 0.506361 -0.005688 -0.000031 -0.000001 10 H -0.000001 -0.000031 -0.005688 0.506361 -0.000804 -0.000045 11 H -0.000035 0.000002 -0.000031 -0.000804 0.450314 -0.002128 12 H -0.000688 -0.000035 -0.000001 -0.000045 -0.002128 0.437377 13 H -0.000001 -0.000031 0.002156 -0.029192 -0.000804 -0.000045 14 H -0.000045 -0.000804 -0.029192 0.002156 -0.000031 -0.000001 13 14 1 C -0.000159 0.001678 2 C 0.003111 -0.051077 3 C -0.041056 0.389058 4 C 0.389058 -0.041056 5 C -0.051077 0.003111 6 C 0.001678 -0.000159 7 H -0.000001 -0.000045 8 H -0.000031 -0.000804 9 H 0.002156 -0.029192 10 H -0.029192 0.002156 11 H -0.000804 -0.000031 12 H -0.000045 -0.000001 13 H 0.506361 -0.005688 14 H -0.005688 0.506361 Mulliken charges: 1 1 C -0.252550 2 C -0.193859 3 C -0.457616 4 C -0.457616 5 C -0.193859 6 C -0.252550 7 H 0.228971 8 H 0.223677 9 H 0.225688 10 H 0.225688 11 H 0.223677 12 H 0.228971 13 H 0.225688 14 H 0.225688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023578 2 C 0.029818 3 C -0.006240 4 C -0.006240 5 C 0.029818 6 C -0.023578 Electronic spatial extent (au): = 517.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5067 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4222 YY= -34.7116 ZZ= -34.5567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8587 YY= 1.8519 ZZ= 2.0068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4517 XYY= 0.0000 XXY= 0.0000 XXZ= -4.6986 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1316 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.6359 YYYY= -299.5608 ZZZZ= -313.5378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2040 XXZZ= -64.3982 YYZZ= -104.9151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181638515415D+02 E-N=-9.722824447520D+02 KE= 2.301490906576D+02 Symmetry A1 KE= 1.132889366823D+02 Symmetry A2 KE= 4.272069283828D+00 Symmetry B1 KE= 3.641712539737D+00 Symmetry B2 KE= 1.089463721517D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RHF|3-21G|C6H8|KK2311|05-Dec-201 3|0||# opt freq hf/3-21g geom=connectivity||KK_cyclo_HF_freq||0,1|C,0. ,0.7367740344,1.2680289718|C,0.,1.4258328345,0.1436839591|C,0.,0.78238 76329,-1.2291396222|C,0.,-0.7823876329,-1.2291396222|C,0.,-1.425832834 5,0.1436839591|C,0.,-0.7367740344,1.2680289718|H,0.,1.2377587443,2.216 7799601|H,0.,2.500154752,0.1607080261|H,-0.8686556687,1.1421141046,-1. 7719936484|H,-0.8686556687,-1.1421141046,-1.7719936484|H,0.,-2.5001547 52,0.1607080261|H,0.,-1.2377587443,2.2167799601|H,0.8686556687,-1.1421 141046,-1.7719936484|H,0.8686556687,1.1421141046,-1.7719936484||Versio n=EM64W-G09RevD.01|State=1-A1|HF=-230.5396707|RMSD=3.040e-009|RMSF=8.0 40e-005|Dipole=0.,0.,-0.1993437|Quadrupole=-2.8688757,1.3768512,1.4920 246,0.,0.,0.|PG=C02V [SGV(C6H4),X(H4)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:06:36 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_HF_freq.chk" ---------------- KK_cyclo_HF_freq ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.7367740344,1.2680289718 C,0,0.,1.4258328345,0.1436839591 C,0,0.,0.7823876329,-1.2291396222 C,0,0.,-0.7823876329,-1.2291396222 C,0,0.,-1.4258328345,0.1436839591 C,0,0.,-0.7367740344,1.2680289718 H,0,0.,1.2377587443,2.2167799601 H,0,0.,2.500154752,0.1607080261 H,0,-0.8686556687,1.1421141046,-1.7719936484 H,0,-0.8686556687,-1.1421141046,-1.7719936484 H,0,0.,-2.500154752,0.1607080261 H,0,0.,-1.2377587443,2.2167799601 H,0,0.8686556687,-1.1421141046,-1.7719936484 H,0,0.8686556687,1.1421141046,-1.7719936484 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3187 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4735 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0729 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5161 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5648 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0857 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0857 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5161 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0857 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3187 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0745 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.5022 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6617 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.8361 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3852 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.5943 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.0204 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.1126 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.188 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 108.188 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.3504 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.3504 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 106.2828 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.1126 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.3504 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.3504 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.188 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.188 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 106.2828 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.3852 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.0204 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.5943 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.5022 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 117.8361 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.6617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 122.6272 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -122.6272 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -57.3728 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 57.3728 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.0027 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -122.0027 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.0027 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 115.9945 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 122.0027 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -115.9945 calculate D2E/DX2 analytically ! ! D23 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -122.6272 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 57.3728 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 122.6272 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -57.3728 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.268029 2 6 0 0.000000 1.425833 0.143684 3 6 0 0.000000 0.782388 -1.229140 4 6 0 0.000000 -0.782388 -1.229140 5 6 0 0.000000 -1.425833 0.143684 6 6 0 0.000000 -0.736774 1.268029 7 1 0 0.000000 1.237759 2.216780 8 1 0 0.000000 2.500155 0.160708 9 1 0 -0.868656 1.142114 -1.771994 10 1 0 -0.868656 -1.142114 -1.771994 11 1 0 0.000000 -2.500155 0.160708 12 1 0 0.000000 -1.237759 2.216780 13 1 0 0.868656 -1.142114 -1.771994 14 1 0 0.868656 1.142114 -1.771994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318694 0.000000 3 C 2.497585 1.516135 0.000000 4 C 2.922961 2.600170 1.564775 0.000000 5 C 2.437421 2.851666 2.600170 1.516135 0.000000 6 C 1.473548 2.437421 2.922961 2.497585 1.318694 7 H 1.072900 2.081610 3.475878 3.994415 3.375270 8 H 2.082227 1.074457 2.209615 3.564654 3.926024 9 H 3.187570 2.122470 1.085659 2.180128 3.319448 10 H 3.677842 3.319448 2.180128 1.085659 2.122470 11 H 3.421092 3.926024 3.564654 2.209615 1.074457 12 H 2.190641 3.375270 3.994415 3.475878 2.081610 13 H 3.677842 3.319448 2.180128 1.085659 2.122470 14 H 3.187570 2.122470 1.085659 2.180128 3.319448 6 7 8 9 10 6 C 0.000000 7 H 2.190641 0.000000 8 H 3.421092 2.412691 0.000000 9 H 3.677842 4.083384 2.516778 0.000000 10 H 3.187570 4.725322 4.213789 2.284228 0.000000 11 H 2.082227 4.266079 5.000310 4.213789 2.516778 12 H 1.072900 2.475517 4.266079 4.725322 4.083384 13 H 3.187570 4.725322 4.213789 2.869834 1.737311 14 H 3.677842 4.083384 2.516778 1.737311 2.869834 11 12 13 14 11 H 0.000000 12 H 2.412691 0.000000 13 H 2.516778 4.083384 0.000000 14 H 4.213789 4.725322 2.284228 0.000000 Stoichiometry C6H8 Framework group C2V[SGV(C6H4),X(H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.736774 1.271259 2 6 0 0.000000 1.425833 0.146914 3 6 0 0.000000 0.782388 -1.225910 4 6 0 0.000000 -0.782388 -1.225910 5 6 0 0.000000 -1.425833 0.146914 6 6 0 0.000000 -0.736774 1.271259 7 1 0 0.000000 1.237759 2.220010 8 1 0 0.000000 2.500155 0.163938 9 1 0 -0.868656 1.142114 -1.768764 10 1 0 -0.868656 -1.142114 -1.768764 11 1 0 0.000000 -2.500155 0.163938 12 1 0 0.000000 -1.237759 2.220010 13 1 0 0.868656 -1.142114 -1.768764 14 1 0 0.868656 1.142114 -1.768764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0286961 5.0062540 2.5868477 Standard basis: 3-21G (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1638515415 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 27 8 8 27 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 27 8 8 27 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_HF_freq.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 (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3974790. 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(RHF) = -230.539670690 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 70 NOA= 22 NOB= 22 NVA= 48 NVB= 48 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=3941501. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.52D-14 3.33D-08 XBig12= 1.91D+01 2.79D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.52D-14 3.33D-08 XBig12= 1.64D+00 3.15D-01. 3 vectors produced by pass 2 Test12= 3.52D-14 3.33D-08 XBig12= 1.82D-01 2.19D-01. 3 vectors produced by pass 3 Test12= 3.52D-14 3.33D-08 XBig12= 7.08D-03 2.71D-02. 3 vectors produced by pass 4 Test12= 3.52D-14 3.33D-08 XBig12= 5.29D-04 5.36D-03. 3 vectors produced by pass 5 Test12= 3.52D-14 3.33D-08 XBig12= 3.35D-05 2.37D-03. 3 vectors produced by pass 6 Test12= 3.52D-14 3.33D-08 XBig12= 5.61D-07 2.27D-04. 3 vectors produced by pass 7 Test12= 3.52D-14 3.33D-08 XBig12= 3.30D-08 4.67D-05. 3 vectors produced by pass 8 Test12= 3.52D-14 3.33D-08 XBig12= 1.36D-09 7.91D-06. 2 vectors produced by pass 9 Test12= 3.52D-14 3.33D-08 XBig12= 2.28D-11 1.45D-06. 2 vectors produced by pass 10 Test12= 3.52D-14 3.33D-08 XBig12= 2.35D-13 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.96D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2485 ScalPx= 1.54D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3941823. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. Will reuse 3 saved solutions. 18 vectors produced by pass 0 Test12= 5.03D-15 4.76D-09 XBig12= 5.35D-02 9.16D-02. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 5.03D-15 4.76D-09 XBig12= 3.51D-03 3.32D-02. 18 vectors produced by pass 2 Test12= 5.03D-15 4.76D-09 XBig12= 1.88D-04 7.36D-03. 18 vectors produced by pass 3 Test12= 5.03D-15 4.76D-09 XBig12= 2.52D-06 4.38D-04. 18 vectors produced by pass 4 Test12= 5.03D-15 4.76D-09 XBig12= 2.42D-08 2.90D-05. 18 vectors produced by pass 5 Test12= 5.03D-15 4.76D-09 XBig12= 2.11D-10 3.71D-06. 18 vectors produced by pass 6 Test12= 5.03D-15 4.76D-09 XBig12= 1.19D-12 1.75D-07. 6 vectors produced by pass 7 Test12= 5.03D-15 4.76D-09 XBig12= 8.37D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 132 with 21 vectors. Isotropic polarizability for W= 0.000000 52.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16986 -11.16952 -11.16837 -11.16815 -11.16327 Alpha occ. eigenvalues -- -11.16274 -1.12510 -1.01449 -1.00476 -0.85589 Alpha occ. eigenvalues -- -0.80126 -0.69029 -0.65397 -0.62316 -0.59191 Alpha occ. eigenvalues -- -0.58203 -0.53220 -0.51350 -0.46871 -0.44998 Alpha occ. eigenvalues -- -0.42888 -0.29880 Alpha virt. eigenvalues -- 0.13774 0.26100 0.29174 0.30296 0.30702 Alpha virt. eigenvalues -- 0.32725 0.35391 0.35453 0.38240 0.42204 Alpha virt. eigenvalues -- 0.42657 0.44788 0.46477 0.55719 0.70350 Alpha virt. eigenvalues -- 0.79665 0.88204 0.91805 0.93981 0.98131 Alpha virt. eigenvalues -- 1.02453 1.04397 1.05385 1.07876 1.10911 Alpha virt. eigenvalues -- 1.11166 1.13605 1.13910 1.20265 1.24154 Alpha virt. eigenvalues -- 1.31902 1.32463 1.33588 1.36308 1.39252 Alpha virt. eigenvalues -- 1.41919 1.43929 1.44471 1.45747 1.54887 Alpha virt. eigenvalues -- 1.63531 1.70874 1.74618 1.81460 2.01509 Alpha virt. eigenvalues -- 2.19984 2.28925 2.89415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207068 0.556140 -0.086874 0.002095 -0.099201 0.339173 2 C 0.556140 5.251156 0.279218 -0.058160 -0.007347 -0.099201 3 C -0.086874 0.279218 5.409420 0.248573 -0.058160 0.002095 4 C 0.002095 -0.058160 0.248573 5.409420 0.279218 -0.086874 5 C -0.099201 -0.007347 -0.058160 0.279218 5.251156 0.556140 6 C 0.339173 -0.099201 0.002095 -0.086874 0.556140 5.207068 7 H 0.401629 -0.037286 0.002202 0.000082 0.002026 -0.032059 8 H -0.041186 0.403405 -0.036925 0.001980 -0.000159 0.002725 9 H 0.001678 -0.051077 0.389058 -0.041056 0.003111 -0.000159 10 H -0.000159 0.003111 -0.041056 0.389058 -0.051077 0.001678 11 H 0.002725 -0.000159 0.001980 -0.036925 0.403405 -0.041186 12 H -0.032059 0.002026 0.000082 0.002202 -0.037286 0.401629 13 H -0.000159 0.003111 -0.041056 0.389058 -0.051077 0.001678 14 H 0.001678 -0.051077 0.389058 -0.041056 0.003111 -0.000159 7 8 9 10 11 12 1 C 0.401629 -0.041186 0.001678 -0.000159 0.002725 -0.032059 2 C -0.037286 0.403405 -0.051077 0.003111 -0.000159 0.002026 3 C 0.002202 -0.036925 0.389058 -0.041056 0.001980 0.000082 4 C 0.000082 0.001980 -0.041056 0.389058 -0.036925 0.002202 5 C 0.002026 -0.000159 0.003111 -0.051077 0.403405 -0.037286 6 C -0.032059 0.002725 -0.000159 0.001678 -0.041186 0.401629 7 H 0.437377 -0.002128 -0.000045 -0.000001 -0.000035 -0.000688 8 H -0.002128 0.450314 -0.000804 -0.000031 0.000002 -0.000035 9 H -0.000045 -0.000804 0.506361 -0.005688 -0.000031 -0.000001 10 H -0.000001 -0.000031 -0.005688 0.506361 -0.000804 -0.000045 11 H -0.000035 0.000002 -0.000031 -0.000804 0.450314 -0.002128 12 H -0.000688 -0.000035 -0.000001 -0.000045 -0.002128 0.437377 13 H -0.000001 -0.000031 0.002156 -0.029192 -0.000804 -0.000045 14 H -0.000045 -0.000804 -0.029192 0.002156 -0.000031 -0.000001 13 14 1 C -0.000159 0.001678 2 C 0.003111 -0.051077 3 C -0.041056 0.389058 4 C 0.389058 -0.041056 5 C -0.051077 0.003111 6 C 0.001678 -0.000159 7 H -0.000001 -0.000045 8 H -0.000031 -0.000804 9 H 0.002156 -0.029192 10 H -0.029192 0.002156 11 H -0.000804 -0.000031 12 H -0.000045 -0.000001 13 H 0.506361 -0.005688 14 H -0.005688 0.506361 Mulliken charges: 1 1 C -0.252550 2 C -0.193859 3 C -0.457616 4 C -0.457616 5 C -0.193859 6 C -0.252550 7 H 0.228971 8 H 0.223677 9 H 0.225688 10 H 0.225688 11 H 0.223677 12 H 0.228971 13 H 0.225688 14 H 0.225688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023578 2 C 0.029818 3 C -0.006240 4 C -0.006240 5 C 0.029818 6 C -0.023578 APT charges: 1 1 C -0.024959 2 C -0.050118 3 C 0.068891 4 C 0.068891 5 C -0.050118 6 C -0.024959 7 H 0.026975 8 H 0.011611 9 H -0.016200 10 H -0.016200 11 H 0.011611 12 H 0.026975 13 H -0.016200 14 H -0.016200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002016 2 C -0.038507 3 C 0.036491 4 C 0.036491 5 C -0.038507 6 C 0.002016 Electronic spatial extent (au): = 517.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5067 Tot= 0.5067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4222 YY= -34.7116 ZZ= -34.5567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8587 YY= 1.8519 ZZ= 2.0068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.4517 XYY= 0.0000 XXY= 0.0000 XXZ= -4.6986 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1316 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -54.6359 YYYY= -299.5608 ZZZZ= -313.5378 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2040 XXZZ= -64.3982 YYZZ= -104.9151 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181638515415D+02 E-N=-9.722824445735D+02 KE= 2.301490906023D+02 Symmetry A1 KE= 1.132889366636D+02 Symmetry A2 KE= 4.272069272246D+00 Symmetry B1 KE= 3.641712526573D+00 Symmetry B2 KE= 1.089463721399D+02 Exact polarizability: 28.091 0.000 63.744 0.000 0.000 65.274 Approx polarizability: 26.229 0.000 53.050 0.000 0.000 58.352 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -155.8054 -0.0003 0.0009 0.0010 5.0667 7.4972 Low frequencies --- 11.6476 320.4907 534.9360 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.4560242 1.0209239 0.3541869 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -6.6707785 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A2 Frequencies -- -155.8054 320.4905 534.9360 Red. masses -- 1.7071 2.2572 2.0300 Frc consts -- 0.0244 0.1366 0.3423 IR Inten -- 0.0000 0.0075 0.0000 Raman Activ -- 0.4353 6.0704 0.5590 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 2 6 0.07 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 3 6 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 4 6 0.15 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 5 6 -0.07 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 6 6 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 0.00 7 1 0.18 0.00 0.00 -0.14 0.00 0.00 0.57 0.00 0.00 8 1 0.16 0.00 0.00 0.47 0.00 0.00 0.01 0.00 0.00 9 1 -0.36 -0.15 0.23 -0.21 -0.03 0.24 0.12 0.00 -0.23 10 1 0.36 -0.15 -0.23 -0.21 0.03 0.24 -0.12 0.00 0.23 11 1 -0.16 0.00 0.00 0.47 0.00 0.00 -0.01 0.00 0.00 12 1 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.57 0.00 0.00 13 1 0.36 0.15 0.23 -0.21 -0.03 -0.24 -0.12 0.00 -0.23 14 1 -0.36 0.15 -0.23 -0.21 0.03 -0.24 0.12 0.00 0.23 4 5 6 B2 A1 B1 Frequencies -- 573.3659 635.2372 735.7603 Red. masses -- 5.8326 6.5921 1.0735 Frc consts -- 1.1297 1.5673 0.3424 IR Inten -- 2.0223 0.4759 95.0200 Raman Activ -- 3.1475 4.2652 4.7180 Depolar (P) -- 0.7500 0.6456 0.7500 Depolar (U) -- 0.8571 0.7846 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.22 0.00 0.04 -0.23 0.03 0.00 0.00 2 6 0.00 0.06 0.17 0.00 0.39 0.01 0.03 0.00 0.00 3 6 0.00 -0.24 0.21 0.00 0.09 0.21 0.03 0.00 0.00 4 6 0.00 -0.24 -0.21 0.00 -0.09 0.21 0.03 0.00 0.00 5 6 0.00 0.06 -0.17 0.00 -0.39 0.01 0.03 0.00 0.00 6 6 0.00 0.19 -0.22 0.00 -0.04 -0.23 0.03 0.00 0.00 7 1 0.00 0.04 0.30 0.00 -0.24 -0.07 -0.40 0.00 0.00 8 1 0.00 0.07 -0.14 0.00 0.38 0.09 -0.44 0.00 0.00 9 1 0.02 -0.17 0.23 0.01 -0.07 0.09 -0.14 -0.10 0.21 10 1 -0.02 -0.17 -0.23 0.01 0.07 0.09 -0.14 0.10 0.21 11 1 0.00 0.07 0.14 0.00 -0.38 0.09 -0.44 0.00 0.00 12 1 0.00 0.04 -0.30 0.00 0.24 -0.07 -0.40 0.00 0.00 13 1 0.02 -0.17 -0.23 -0.01 0.07 0.09 -0.14 -0.10 -0.21 14 1 -0.02 -0.17 0.23 -0.01 -0.07 0.09 -0.14 0.10 -0.21 7 8 9 A1 A2 B1 Frequencies -- 844.8194 896.3813 915.8125 Red. masses -- 4.4930 1.4289 1.3362 Frc consts -- 1.8894 0.6765 0.6603 IR Inten -- 0.5690 0.0000 17.2410 Raman Activ -- 20.9201 18.0543 4.1826 Depolar (P) -- 0.1017 0.7500 0.7500 Depolar (U) -- 0.1845 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.11 0.13 0.00 0.00 -0.02 0.00 0.00 2 6 0.00 0.14 0.13 0.03 0.00 0.00 -0.08 0.00 0.00 3 6 0.00 0.22 -0.25 0.04 0.00 0.00 0.09 0.00 0.00 4 6 0.00 -0.22 -0.25 -0.04 0.00 0.00 0.09 0.00 0.00 5 6 0.00 -0.14 0.13 -0.03 0.00 0.00 -0.08 0.00 0.00 6 6 0.00 -0.02 0.11 -0.13 0.00 0.00 -0.02 0.00 0.00 7 1 0.00 -0.04 0.16 -0.25 0.00 0.00 0.33 0.00 0.00 8 1 0.00 0.15 0.33 -0.62 0.00 0.00 0.16 0.00 0.00 9 1 -0.02 0.23 -0.20 -0.04 0.00 0.12 -0.17 -0.33 0.20 10 1 -0.02 -0.23 -0.20 0.04 0.00 -0.12 -0.17 0.33 0.20 11 1 0.00 -0.15 0.33 0.62 0.00 0.00 0.16 0.00 0.00 12 1 0.00 0.04 0.16 0.25 0.00 0.00 0.33 0.00 0.00 13 1 0.02 -0.23 -0.20 0.04 0.00 0.12 -0.17 -0.33 -0.20 14 1 0.02 0.23 -0.20 -0.04 0.00 -0.12 -0.17 0.33 -0.20 10 11 12 B2 A1 B2 Frequencies -- 952.0327 981.1487 1069.8433 Red. masses -- 2.6688 3.3336 5.9949 Frc consts -- 1.4252 1.8907 4.0427 IR Inten -- 10.2044 0.9717 8.9955 Raman Activ -- 0.4320 10.1031 0.4266 Depolar (P) -- 0.7500 0.5759 0.7500 Depolar (U) -- 0.8571 0.7309 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.00 0.25 0.13 0.00 0.15 0.27 2 6 0.00 0.15 0.10 0.00 0.11 -0.05 0.00 -0.27 0.01 3 6 0.00 -0.05 -0.19 0.00 -0.11 -0.03 0.00 0.10 -0.22 4 6 0.00 -0.05 0.19 0.00 0.11 -0.03 0.00 0.10 0.22 5 6 0.00 0.15 -0.10 0.00 -0.11 -0.05 0.00 -0.27 -0.01 6 6 0.00 -0.05 -0.06 0.00 -0.25 0.13 0.00 0.15 -0.27 7 1 0.00 -0.25 0.17 0.00 0.38 0.07 0.00 0.14 0.28 8 1 0.00 0.15 0.25 0.00 0.12 -0.43 0.00 -0.26 -0.15 9 1 -0.02 -0.23 -0.27 0.01 -0.13 -0.07 -0.03 0.14 -0.14 10 1 0.02 -0.23 0.27 0.01 0.13 -0.07 0.03 0.14 0.14 11 1 0.00 0.15 -0.25 0.00 -0.12 -0.43 0.00 -0.26 0.15 12 1 0.00 -0.25 -0.17 0.00 -0.38 0.07 0.00 0.14 -0.28 13 1 -0.02 -0.23 0.27 -0.01 0.13 -0.07 -0.03 0.14 0.14 14 1 0.02 -0.23 -0.27 -0.01 -0.13 -0.07 0.03 0.14 -0.14 13 14 15 A2 A1 B1 Frequencies -- 1130.9746 1137.2109 1153.7620 Red. masses -- 1.4453 2.6275 1.2546 Frc consts -- 1.0893 2.0021 0.9839 IR Inten -- 0.0000 0.6428 0.6627 Raman Activ -- 0.9785 0.7841 1.9201 Depolar (P) -- 0.7500 0.7434 0.7500 Depolar (U) -- 0.8571 0.8528 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.00 0.09 0.00 0.08 0.00 0.00 2 6 -0.03 0.00 0.00 0.00 -0.08 -0.09 -0.07 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.21 0.09 0.00 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 -0.21 0.09 0.00 0.00 0.00 5 6 0.03 0.00 0.00 0.00 0.08 -0.09 -0.07 0.00 0.00 6 6 0.06 0.00 0.00 0.00 -0.09 0.00 0.08 0.00 0.00 7 1 0.50 0.00 0.00 0.00 0.41 -0.17 -0.50 0.00 0.00 8 1 -0.15 0.00 0.00 0.00 -0.07 -0.14 0.48 0.00 0.00 9 1 -0.10 -0.06 0.30 -0.01 0.28 0.15 -0.01 -0.07 -0.03 10 1 0.10 -0.06 -0.30 -0.01 -0.28 0.15 -0.01 0.07 -0.03 11 1 0.15 0.00 0.00 0.00 0.07 -0.14 0.48 0.00 0.00 12 1 -0.50 0.00 0.00 0.00 -0.41 -0.17 -0.50 0.00 0.00 13 1 0.10 0.06 0.30 0.01 -0.28 0.15 -0.01 -0.07 0.03 14 1 -0.10 0.06 -0.30 0.01 0.28 0.15 -0.01 0.07 0.03 16 17 18 A2 A1 B2 Frequencies -- 1184.7424 1335.9682 1346.3107 Red. masses -- 1.6535 1.0147 1.0968 Frc consts -- 1.3674 1.0670 1.1713 IR Inten -- 0.0000 0.1606 0.1342 Raman Activ -- 7.2902 2.4362 29.9946 Depolar (P) -- 0.7500 0.1088 0.7500 Depolar (U) -- 0.8571 0.1963 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 0.02 2 6 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 3 6 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 4 6 0.09 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 5 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 6 6 0.09 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.02 7 1 0.38 0.00 0.00 0.00 0.38 -0.21 0.00 -0.39 0.21 8 1 -0.47 0.00 0.00 0.00 -0.01 0.46 0.00 0.04 -0.54 9 1 0.08 0.09 -0.20 0.00 -0.19 -0.11 0.01 0.07 0.02 10 1 -0.08 0.09 0.20 0.00 0.19 -0.11 -0.01 0.07 -0.02 11 1 0.47 0.00 0.00 0.00 0.01 0.46 0.00 0.04 0.54 12 1 -0.38 0.00 0.00 0.00 -0.38 -0.21 0.00 -0.39 -0.21 13 1 -0.08 -0.09 -0.20 0.00 0.19 -0.11 0.01 0.07 -0.02 14 1 0.08 -0.09 0.20 0.00 -0.19 -0.11 -0.01 0.07 0.02 19 20 21 B1 A2 A1 Frequencies -- 1388.9414 1441.1719 1471.5382 Red. masses -- 1.1181 1.0754 1.4012 Frc consts -- 1.2708 1.3160 1.7877 IR Inten -- 3.3248 0.0000 0.5149 Raman Activ -- 1.2326 14.5613 13.7419 Depolar (P) -- 0.7500 0.7500 0.3296 Depolar (U) -- 0.8571 0.8571 0.4958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 2 6 -0.06 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.05 3 6 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.10 0.05 4 6 0.04 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 0.05 5 6 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 7 1 0.04 0.00 0.00 0.01 0.00 0.00 0.00 -0.23 0.17 8 1 0.09 0.00 0.00 0.03 0.00 0.00 0.00 -0.02 -0.13 9 1 0.00 0.38 0.31 0.02 0.46 0.20 0.00 -0.35 -0.26 10 1 0.00 -0.38 0.31 -0.02 0.46 -0.20 0.00 0.35 -0.26 11 1 0.09 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 -0.13 12 1 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.23 0.17 13 1 0.00 0.38 -0.31 -0.02 -0.46 0.20 0.00 0.35 -0.26 14 1 0.00 -0.38 -0.31 0.02 -0.46 -0.20 0.00 -0.35 -0.26 22 23 24 B2 B2 A1 Frequencies -- 1521.3246 1541.5269 1582.7731 Red. masses -- 1.3777 1.3654 1.4907 Frc consts -- 1.8786 1.9116 2.2002 IR Inten -- 8.1226 1.2946 1.0784 Raman Activ -- 0.1214 0.3158 7.4839 Depolar (P) -- 0.7500 0.7500 0.4753 Depolar (U) -- 0.8571 0.8571 0.6443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.07 -0.01 0.00 -0.12 0.00 2 6 0.00 -0.02 0.00 0.00 -0.03 -0.09 0.00 0.04 0.08 3 6 0.00 0.09 0.08 0.00 0.01 0.04 0.00 0.02 0.00 4 6 0.00 0.09 -0.08 0.00 0.01 -0.04 0.00 -0.02 0.00 5 6 0.00 -0.02 0.00 0.00 -0.03 0.09 0.00 -0.04 0.08 6 6 0.00 -0.01 -0.02 0.00 0.07 0.01 0.00 0.12 0.00 7 1 0.00 0.08 -0.02 0.00 -0.46 0.26 0.00 0.37 -0.26 8 1 0.00 -0.02 -0.16 0.00 -0.03 0.43 0.00 0.04 -0.50 9 1 0.02 -0.40 -0.26 0.03 -0.06 -0.04 0.01 -0.07 -0.08 10 1 -0.02 -0.40 0.26 -0.03 -0.06 0.04 0.01 0.07 -0.08 11 1 0.00 -0.02 0.16 0.00 -0.03 -0.43 0.00 -0.04 -0.50 12 1 0.00 0.08 0.02 0.00 -0.46 -0.26 0.00 -0.37 -0.26 13 1 0.02 -0.40 0.26 0.03 -0.06 0.04 -0.01 0.07 -0.08 14 1 -0.02 -0.40 -0.26 -0.03 -0.06 -0.04 -0.01 -0.07 -0.08 25 26 27 B2 A1 A1 Frequencies -- 1640.4828 1664.1490 1831.1679 Red. masses -- 1.0785 1.0963 6.3176 Frc consts -- 1.7101 1.7888 12.4812 IR Inten -- 1.3742 5.5970 2.4710 Raman Activ -- 25.3892 30.0391 86.6324 Depolar (P) -- 0.7500 0.4989 0.2263 Depolar (U) -- 0.8571 0.6657 0.3690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.24 -0.24 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.16 0.32 3 6 0.00 -0.04 0.04 0.00 -0.03 0.05 0.00 0.03 -0.01 4 6 0.00 -0.04 -0.04 0.00 0.03 0.05 0.00 -0.03 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.16 0.32 6 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.24 -0.24 7 1 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 -0.15 -0.08 8 1 0.00 0.01 0.00 0.00 0.00 0.04 0.00 -0.20 -0.24 9 1 0.31 0.23 -0.32 0.31 0.23 -0.31 0.08 -0.10 -0.22 10 1 -0.31 0.23 0.32 0.31 -0.23 -0.31 0.08 0.10 -0.22 11 1 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.20 -0.24 12 1 0.00 0.05 0.02 0.00 0.00 0.01 0.00 0.15 -0.08 13 1 0.31 0.23 0.32 -0.31 -0.23 -0.31 -0.08 0.10 -0.22 14 1 -0.31 0.23 -0.32 -0.31 0.23 -0.31 -0.08 -0.10 -0.22 28 29 30 B2 B2 A2 Frequencies -- 1882.1838 3187.3914 3202.7229 Red. masses -- 5.1024 1.0581 1.1036 Frc consts -- 10.6499 6.3334 6.6696 IR Inten -- 2.2650 25.1139 0.0000 Raman Activ -- 5.6855 47.5842 64.8947 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.12 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.03 0.00 0.03 -0.04 0.07 0.00 0.00 4 6 0.00 -0.01 -0.03 0.00 0.03 0.04 -0.07 0.00 0.00 5 6 0.00 0.12 0.28 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.16 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.17 0.25 0.00 0.03 0.00 0.00 0.00 0.00 9 1 -0.06 0.01 0.13 0.41 -0.15 0.24 -0.40 0.16 -0.26 10 1 0.06 0.01 -0.13 -0.41 -0.15 -0.24 0.40 0.16 0.26 11 1 0.00 0.17 -0.25 0.00 0.03 0.00 0.00 0.00 0.00 12 1 0.00 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.01 -0.13 0.41 -0.15 -0.24 0.40 -0.16 -0.26 14 1 0.06 0.01 0.13 -0.41 -0.15 0.24 -0.40 -0.16 0.26 31 32 33 A1 B1 B2 Frequencies -- 3205.1460 3230.7731 3326.4937 Red. masses -- 1.0584 1.1032 1.0846 Frc consts -- 6.4059 6.7845 7.0709 IR Inten -- 41.9683 45.5553 5.8323 Raman Activ -- 185.2024 122.4100 15.6293 Depolar (P) -- 0.0593 0.7500 0.7500 Depolar (U) -- 0.1119 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.03 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 -0.37 8 1 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.57 0.01 9 1 0.41 -0.15 0.24 -0.40 0.16 -0.25 -0.01 0.00 -0.01 10 1 0.41 0.15 0.24 -0.40 -0.16 -0.25 0.01 0.00 0.01 11 1 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.57 -0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.19 0.37 13 1 -0.41 0.15 0.24 -0.40 0.16 0.25 -0.01 0.00 0.01 14 1 -0.41 -0.15 0.24 -0.40 -0.16 0.25 0.01 0.00 -0.01 34 35 36 A1 B2 A1 Frequencies -- 3330.5952 3353.1451 3368.7363 Red. masses -- 1.0861 1.0978 1.0990 Frc consts -- 7.0988 7.2725 7.3485 IR Inten -- 2.1865 49.3590 21.3325 Raman Activ -- 153.1332 43.3727 209.8615 Depolar (P) -- 0.5266 0.7500 0.1022 Depolar (U) -- 0.6899 0.8571 0.1854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.02 -0.05 0.00 0.02 0.05 2 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 6 6 0.00 -0.01 0.02 0.00 -0.02 0.05 0.00 -0.02 0.05 7 1 0.00 -0.14 -0.26 0.00 0.26 0.51 0.00 -0.30 -0.57 8 1 0.00 0.64 0.01 0.00 0.41 0.00 0.00 -0.29 0.00 9 1 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 -0.64 0.01 0.00 0.41 0.00 0.00 0.29 0.00 12 1 0.00 0.14 -0.26 0.00 0.26 -0.51 0.00 0.30 -0.57 13 1 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.02 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 358.88850 360.49733 697.66041 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24134 0.24026 0.12415 Rotational constants (GHZ): 5.02870 5.00625 2.58685 1 imaginary frequencies ignored. Zero-point vibrational energy 346432.9 (Joules/Mol) 82.79945 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 461.11 769.65 824.94 913.96 1058.59 (Kelvin) 1215.51 1289.69 1317.65 1369.76 1411.65 1539.26 1627.22 1636.19 1660.00 1704.58 1922.16 1937.04 1998.37 2073.52 2117.21 2188.84 2217.91 2277.25 2360.29 2394.34 2634.64 2708.04 4585.94 4608.00 4611.48 4648.36 4786.08 4791.98 4824.42 4846.85 Zero-point correction= 0.131949 (Hartree/Particle) Thermal correction to Energy= 0.136216 Thermal correction to Enthalpy= 0.137160 Thermal correction to Gibbs Free Energy= 0.104948 Sum of electronic and zero-point Energies= -230.407721 Sum of electronic and thermal Energies= -230.403455 Sum of electronic and thermal Enthalpies= -230.402510 Sum of electronic and thermal Free Energies= -230.434723 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.477 16.097 67.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.627 Vibrational 83.699 10.136 4.114 Vibration 1 0.706 1.634 1.308 Vibration 2 0.890 1.173 0.576 Vibration 3 0.930 1.089 0.498 Q Log10(Q) Ln(Q) Total Bot 0.533775D-48 -48.272642 -111.151865 Total V=0 0.262849D+13 12.419706 28.597430 Vib (Bot) 0.352524D-60 -60.452811 -139.197741 Vib (Bot) 1 0.586374D+00 -0.231825 -0.533797 Vib (Bot) 2 0.297592D+00 -0.526379 -1.212032 Vib (Bot) 3 0.267531D+00 -0.572625 -1.318519 Vib (V=0) 0.173595D+01 0.239537 0.551555 Vib (V=0) 1 0.127061D+01 0.104011 0.239494 Vib (V=0) 2 0.108186D+01 0.034171 0.078682 Vib (V=0) 3 0.106707D+01 0.028195 0.064920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.537736D+05 4.730569 10.892538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000057115 -0.000127743 2 6 0.000000000 -0.000105301 0.000243365 3 6 0.000000000 0.000060867 0.000096681 4 6 0.000000000 -0.000060867 0.000096681 5 6 0.000000000 0.000105301 0.000243365 6 6 0.000000000 -0.000057115 -0.000127743 7 1 0.000000000 -0.000054989 -0.000023173 8 1 0.000000000 -0.000088851 -0.000019278 9 1 0.000054054 -0.000018852 -0.000084926 10 1 0.000054054 0.000018852 -0.000084926 11 1 0.000000000 0.000088851 -0.000019278 12 1 0.000000000 0.000054989 -0.000023173 13 1 -0.000054054 0.000018852 -0.000084926 14 1 -0.000054054 -0.000018852 -0.000084926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243365 RMS 0.000080402 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199850 RMS 0.000051170 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00152 0.00819 0.01385 0.02283 0.02361 Eigenvalues --- 0.03192 0.03313 0.04501 0.04795 0.05118 Eigenvalues --- 0.05606 0.09241 0.10095 0.12457 0.13314 Eigenvalues --- 0.13522 0.13716 0.14732 0.14917 0.20019 Eigenvalues --- 0.20969 0.25139 0.27080 0.28320 0.30780 Eigenvalues --- 0.35196 0.35701 0.36179 0.37125 0.37562 Eigenvalues --- 0.39406 0.39434 0.39815 0.39861 0.68166 Eigenvalues --- 0.69615 Eigenvalue 1 is -1.52D-03 should be greater than 0.000000 Eigenvector: D15 D17 D18 D16 D21 1 0.26252 0.26221 0.26221 0.26221 0.26221 D20 D19 D23 D22 D24 1 0.26189 0.26189 0.26189 0.26189 -0.19059 Angle between quadratic step and forces= 49.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027134 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 9.64D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49197 -0.00020 0.00000 -0.00030 -0.00030 2.49167 R2 2.78460 -0.00013 0.00000 -0.00030 -0.00030 2.78430 R3 2.02749 -0.00005 0.00000 -0.00011 -0.00011 2.02737 R4 2.86508 0.00004 0.00000 0.00001 0.00001 2.86509 R5 2.03043 -0.00009 0.00000 -0.00022 -0.00022 2.03021 R6 2.95700 -0.00003 0.00000 0.00005 0.00005 2.95705 R7 2.05160 -0.00001 0.00000 0.00000 0.00000 2.05160 R8 2.05160 -0.00001 0.00000 0.00000 0.00000 2.05160 R9 2.86508 0.00004 0.00000 0.00001 0.00001 2.86509 R10 2.05160 -0.00001 0.00000 0.00000 0.00000 2.05160 R11 2.05160 -0.00001 0.00000 0.00000 0.00000 2.05160 R12 2.49197 -0.00020 0.00000 -0.00030 -0.00030 2.49167 R13 2.03043 -0.00009 0.00000 -0.00022 -0.00022 2.03021 R14 2.02749 -0.00005 0.00000 -0.00011 -0.00011 2.02737 A1 2.12061 0.00001 0.00000 0.00002 0.00002 2.12064 A2 2.10594 0.00004 0.00000 0.00023 0.00023 2.10617 A3 2.05663 -0.00004 0.00000 -0.00025 -0.00025 2.05637 A4 2.15348 0.00005 0.00000 0.00008 0.00008 2.15356 A5 2.10477 -0.00001 0.00000 0.00010 0.00010 2.10487 A6 2.02494 -0.00005 0.00000 -0.00019 -0.00019 2.02475 A7 2.00909 -0.00006 0.00000 -0.00011 -0.00011 2.00898 A8 1.88824 0.00007 0.00000 0.00056 0.00056 1.88880 A9 1.88824 0.00007 0.00000 0.00056 0.00056 1.88880 A10 1.90852 -0.00001 0.00000 -0.00015 -0.00015 1.90837 A11 1.90852 -0.00001 0.00000 -0.00015 -0.00015 1.90837 A12 1.85498 -0.00005 0.00000 -0.00076 -0.00076 1.85422 A13 2.00909 -0.00006 0.00000 -0.00011 -0.00011 2.00898 A14 1.90852 -0.00001 0.00000 -0.00015 -0.00015 1.90837 A15 1.90852 -0.00001 0.00000 -0.00015 -0.00015 1.90837 A16 1.88824 0.00007 0.00000 0.00056 0.00056 1.88880 A17 1.88824 0.00007 0.00000 0.00056 0.00056 1.88880 A18 1.85498 -0.00005 0.00000 -0.00076 -0.00076 1.85422 A19 2.15348 0.00005 0.00000 0.00008 0.00008 2.15356 A20 2.02494 -0.00005 0.00000 -0.00019 -0.00019 2.02475 A21 2.10477 -0.00001 0.00000 0.00010 0.00010 2.10487 A22 2.12061 0.00001 0.00000 0.00002 0.00002 2.12064 A23 2.05663 -0.00004 0.00000 -0.00025 -0.00025 2.05637 A24 2.10594 0.00004 0.00000 0.00023 0.00023 2.10617 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.14025 -0.00001 0.00000 0.00016 0.00016 2.14040 D11 -2.14025 0.00001 0.00000 -0.00016 -0.00016 -2.14040 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00134 -0.00001 0.00000 0.00016 0.00016 -1.00119 D14 1.00134 0.00001 0.00000 -0.00016 -0.00016 1.00119 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.12935 0.00004 0.00000 0.00054 0.00054 2.12989 D17 -2.12935 -0.00004 0.00000 -0.00054 -0.00054 -2.12989 D18 -2.12935 -0.00004 0.00000 -0.00054 -0.00054 -2.12989 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.02449 -0.00007 0.00000 -0.00108 -0.00108 2.02340 D21 2.12935 0.00004 0.00000 0.00054 0.00054 2.12989 D22 -2.02449 0.00007 0.00000 0.00108 0.00108 -2.02340 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -2.14025 0.00001 0.00000 -0.00016 -0.00016 -2.14040 D27 1.00134 0.00001 0.00000 -0.00016 -0.00016 1.00119 D28 2.14025 -0.00001 0.00000 0.00016 0.00016 2.14040 D29 -1.00134 -0.00001 0.00000 0.00016 0.00016 -1.00119 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-3.713181D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3187 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0729 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0745 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.5648 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0857 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0857 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5161 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0857 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0857 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3187 -DE/DX = -0.0002 ! ! R13 R(5,11) 1.0745 -DE/DX = -0.0001 ! ! R14 R(6,12) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.5022 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.6617 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.8361 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3852 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 120.5943 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.0204 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.1126 -DE/DX = -0.0001 ! ! A8 A(2,3,9) 108.188 -DE/DX = 0.0001 ! ! A9 A(2,3,14) 108.188 -DE/DX = 0.0001 ! ! A10 A(4,3,9) 109.3504 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3504 -DE/DX = 0.0 ! ! A12 A(9,3,14) 106.2828 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.1126 -DE/DX = -0.0001 ! ! A14 A(3,4,10) 109.3504 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.3504 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.188 -DE/DX = 0.0001 ! ! A17 A(5,4,13) 108.188 -DE/DX = 0.0001 ! ! A18 A(10,4,13) 106.2828 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.3852 -DE/DX = 0.0001 ! ! A20 A(4,5,11) 116.0204 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.5943 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.5022 -DE/DX = 0.0 ! ! A23 A(1,6,12) 117.8361 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.6617 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.6272 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -122.6272 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.3728 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 57.3728 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.0027 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.0027 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.0027 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 115.9945 -DE/DX = -0.0001 ! ! D21 D(14,3,4,5) 122.0027 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -115.9945 -DE/DX = 0.0001 ! ! D23 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 180.0 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.6272 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.3728 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 122.6272 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -57.3728 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 180.0 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 180.0 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RHF|3-21G|C6H8|KK2311|05-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||K K_cyclo_HF_freq||0,1|C,0.,0.7367740344,1.2680289718|C,0.,1.4258328345, 0.1436839591|C,0.,0.7823876329,-1.2291396222|C,0.,-0.7823876329,-1.229 1396222|C,0.,-1.4258328345,0.1436839591|C,0.,-0.7367740344,1.268028971 8|H,0.,1.2377587443,2.2167799601|H,0.,2.500154752,0.1607080261|H,-0.86 86556687,1.1421141046,-1.7719936484|H,-0.8686556687,-1.1421141046,-1.7 719936484|H,0.,-2.500154752,0.1607080261|H,0.,-1.2377587443,2.21677996 01|H,0.8686556687,-1.1421141046,-1.7719936484|H,0.8686556687,1.1421141 046,-1.7719936484||Version=EM64W-G09RevD.01|State=1-A1|HF=-230.5396707 |RMSD=5.249e-010|RMSF=8.040e-005|ZeroPoint=0.1319493|Thermal=0.136216| Dipole=0.,0.,-0.1993437|DipoleDeriv=-0.1806078,0.,0.,0.,0.1201019,0.09 70125,0.,0.2910849,-0.0143716,-0.2312926,0.,0.,0.,-0.0331652,0.0296007 ,0.,-0.0692233,0.114103,0.2100259,0.,0.,0.,-0.0181318,-0.0382639,0.,-0 .0603933,0.0147801,0.2100259,0.,0.,0.,-0.0181318,0.0382639,0.,0.060393 3,0.0147801,-0.2312926,0.,0.,0.,-0.0331652,-0.0296007,0.,0.0692233,0.1 14103,-0.1806078,0.,0.,0.,0.1201019,-0.0970125,0.,-0.2910849,-0.014371 6,0.1700738,0.,0.,0.,0.0025328,-0.0693064,0.,-0.0851598,-0.0916826,0.1 446874,0.,0.,0.,-0.1394819,-0.0220468,0.,-0.0141052,0.0296284,-0.05644 33,0.0757195,-0.1039399,0.0493341,0.034072,0.0177427,-0.0763519,0.0688 05,-0.0262286,-0.0564433,-0.0757195,-0.1039399,-0.0493341,0.034072,-0. 0177427,-0.0763519,-0.068805,-0.0262286,0.1446874,0.,0.,0.,-0.1394819, 0.0220468,0.,0.0141052,0.0296284,0.1700738,0.,0.,0.,0.0025328,0.069306 4,0.,0.0851598,-0.0916826,-0.0564433,0.0757195,0.1039399,0.0493341,0.0 34072,-0.0177427,0.0763519,-0.068805,-0.0262286,-0.0564433,-0.0757195, 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:07:33 2013.