Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\rea ctants\KK_cyclo_DFT_freq.chk Default route: MaxDisk=10GB ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- KK_cyclo_DFT_freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.73677 1.27126 C 0. 1.42583 0.14691 C 0. 0.78239 -1.22591 C 0. -0.78239 -1.22591 C 0. -1.42583 0.14691 C 0. -0.73677 1.27126 H 0. 1.23776 2.22001 H 0. 2.50016 0.16394 H -0.86866 1.14211 -1.76876 H -0.86866 -1.14211 -1.76876 H 0. -2.50016 0.16394 H 0. -1.23776 2.22001 H 0.86866 -1.14211 -1.76876 H 0.86866 1.14211 -1.76876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3187 estimate D2E/DX2 ! ! R2 R(1,6) 1.4735 estimate D2E/DX2 ! ! R3 R(1,7) 1.0729 estimate D2E/DX2 ! ! R4 R(2,3) 1.5161 estimate D2E/DX2 ! ! R5 R(2,8) 1.0745 estimate D2E/DX2 ! ! R6 R(3,4) 1.5648 estimate D2E/DX2 ! ! R7 R(3,9) 1.0857 estimate D2E/DX2 ! ! R8 R(3,14) 1.0857 estimate D2E/DX2 ! ! R9 R(4,5) 1.5161 estimate D2E/DX2 ! ! R10 R(4,10) 1.0857 estimate D2E/DX2 ! ! R11 R(4,13) 1.0857 estimate D2E/DX2 ! ! R12 R(5,6) 1.3187 estimate D2E/DX2 ! ! R13 R(5,11) 1.0745 estimate D2E/DX2 ! ! R14 R(6,12) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,6) 121.5022 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6616 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.8362 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3852 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.5944 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.0204 estimate D2E/DX2 ! ! A7 A(2,3,4) 115.1126 estimate D2E/DX2 ! ! A8 A(2,3,9) 108.188 estimate D2E/DX2 ! ! A9 A(2,3,14) 108.188 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.3503 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.3503 estimate D2E/DX2 ! ! A12 A(9,3,14) 106.2828 estimate D2E/DX2 ! ! A13 A(3,4,5) 115.1126 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.3503 estimate D2E/DX2 ! ! A15 A(3,4,13) 109.3503 estimate D2E/DX2 ! ! A16 A(5,4,10) 108.188 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.188 estimate D2E/DX2 ! ! A18 A(10,4,13) 106.2828 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.3852 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.0204 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.5944 estimate D2E/DX2 ! ! A22 A(1,6,5) 121.5022 estimate D2E/DX2 ! ! A23 A(1,6,12) 117.8362 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.6616 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) 122.6272 estimate D2E/DX2 ! ! D11 D(1,2,3,14) -122.6272 estimate D2E/DX2 ! ! D12 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.3728 estimate D2E/DX2 ! ! D14 D(8,2,3,14) 57.3728 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.0027 estimate D2E/DX2 ! ! D17 D(2,3,4,13) -122.0027 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.0027 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D20 D(9,3,4,13) 115.9945 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 122.0027 estimate D2E/DX2 ! ! D22 D(14,3,4,10) -115.9945 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) -122.6272 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.3728 estimate D2E/DX2 ! ! D28 D(13,4,5,6) 122.6272 estimate D2E/DX2 ! ! D29 D(13,4,5,11) -57.3728 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-06 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 0.736774 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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318694 0.000000 3 C 2.497586 1.516136 0.000000 4 C 2.922962 2.600170 1.564776 0.000000 5 C 2.437421 2.851666 2.600170 1.516136 0.000000 6 C 1.473548 2.437421 2.922962 2.497586 1.318694 7 H 1.072900 2.081610 3.475878 3.994416 3.375270 8 H 2.082228 1.074457 2.209616 3.564655 3.926025 9 H 3.187570 2.122471 1.085659 2.180129 3.319448 10 H 3.677842 3.319448 2.180129 1.085659 2.122471 11 H 3.421092 3.926025 3.564655 2.209616 1.074457 12 H 2.190641 3.375270 3.994416 3.475878 2.081610 13 H 3.677842 3.319448 2.180129 1.085659 2.122471 14 H 3.187570 2.122471 1.085659 2.180129 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 4.083385 2.516779 0.000000 10 H 3.187570 4.725323 4.213790 2.284228 0.000000 11 H 2.082228 4.266079 5.000310 4.213790 2.516779 12 H 1.072900 2.475518 4.266079 4.725323 4.083385 13 H 3.187570 4.725323 4.213790 2.869835 1.737312 14 H 3.677842 4.083385 2.516779 1.737312 2.869835 11 12 13 14 11 H 0.000000 12 H 2.412691 0.000000 13 H 2.516779 4.083385 0.000000 14 H 4.213790 4.725323 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): 5.0286947 5.0062524 2.5868469 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1638206425 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.68D-04 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (A2) (B2) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.413793534 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18354 -10.18337 -10.17571 -10.17571 -10.17193 Alpha occ. eigenvalues -- -10.17163 -0.82725 -0.73946 -0.73603 -0.61954 Alpha occ. eigenvalues -- -0.58365 -0.50021 -0.47012 -0.45350 -0.41876 Alpha occ. eigenvalues -- -0.41074 -0.37791 -0.36618 -0.32613 -0.31396 Alpha occ. eigenvalues -- -0.30408 -0.20484 Alpha virt. eigenvalues -- -0.00978 0.09521 0.11284 0.13011 0.13763 Alpha virt. eigenvalues -- 0.14988 0.16968 0.17195 0.20241 0.23378 Alpha virt. eigenvalues -- 0.23455 0.25243 0.26946 0.35362 0.45143 Alpha virt. eigenvalues -- 0.48562 0.51659 0.54113 0.54313 0.58335 Alpha virt. eigenvalues -- 0.59663 0.61339 0.63095 0.64422 0.64594 Alpha virt. eigenvalues -- 0.66921 0.69246 0.70581 0.71321 0.77627 Alpha virt. eigenvalues -- 0.85785 0.86071 0.86825 0.88570 0.89393 Alpha virt. eigenvalues -- 0.91621 0.93294 0.94098 0.94561 0.96263 Alpha virt. eigenvalues -- 0.97976 1.07961 1.12773 1.19251 1.21473 Alpha virt. eigenvalues -- 1.27693 1.35045 1.46904 1.48566 1.51252 Alpha virt. eigenvalues -- 1.52069 1.69657 1.69868 1.82681 1.85483 Alpha virt. eigenvalues -- 1.88743 1.90152 1.92478 2.01722 2.02006 Alpha virt. eigenvalues -- 2.03048 2.12823 2.14001 2.21715 2.23657 Alpha virt. eigenvalues -- 2.23952 2.35103 2.35429 2.45935 2.50357 Alpha virt. eigenvalues -- 2.55164 2.60806 2.63766 2.68462 2.70307 Alpha virt. eigenvalues -- 2.74095 2.99250 3.24693 4.09004 4.16550 Alpha virt. eigenvalues -- 4.18618 4.35213 4.40922 4.67409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.815990 0.686565 -0.022165 -0.033911 -0.027597 0.414489 2 C 0.686565 4.892187 0.370350 -0.025568 -0.031114 -0.027597 3 C -0.022165 0.370350 5.049012 0.343014 -0.025568 -0.033911 4 C -0.033911 -0.025568 0.343014 5.049012 0.370350 -0.022165 5 C -0.027597 -0.031114 -0.025568 0.370350 4.892187 0.686565 6 C 0.414489 -0.027597 -0.033911 -0.022165 0.686565 4.815990 7 H 0.364026 -0.054502 0.007262 -0.000139 0.006873 -0.050859 8 H -0.037566 0.361196 -0.056381 0.004344 0.000064 0.006208 9 H -0.001765 -0.033150 0.368520 -0.030977 0.001453 0.001552 10 H 0.001552 0.001453 -0.030977 0.368520 -0.033150 -0.001765 11 H 0.006208 0.000064 0.004344 -0.056381 0.361196 -0.037566 12 H -0.050859 0.006873 -0.000139 0.007262 -0.054502 0.364026 13 H 0.001552 0.001453 -0.030977 0.368520 -0.033150 -0.001765 14 H -0.001765 -0.033150 0.368520 -0.030977 0.001453 0.001552 7 8 9 10 11 12 1 C 0.364026 -0.037566 -0.001765 0.001552 0.006208 -0.050859 2 C -0.054502 0.361196 -0.033150 0.001453 0.000064 0.006873 3 C 0.007262 -0.056381 0.368520 -0.030977 0.004344 -0.000139 4 C -0.000139 0.004344 -0.030977 0.368520 -0.056381 0.007262 5 C 0.006873 0.000064 0.001453 -0.033150 0.361196 -0.054502 6 C -0.050859 0.006208 0.001552 -0.001765 -0.037566 0.364026 7 H 0.625190 -0.009822 -0.000198 0.000013 -0.000172 -0.006370 8 H -0.009822 0.612042 -0.000424 -0.000136 0.000010 -0.000172 9 H -0.000198 -0.000424 0.592494 -0.011541 -0.000136 0.000013 10 H 0.000013 -0.000136 -0.011541 0.592494 -0.000424 -0.000198 11 H -0.000172 0.000010 -0.000136 -0.000424 0.612042 -0.009822 12 H -0.006370 -0.000172 0.000013 -0.000198 -0.009822 0.625190 13 H 0.000013 -0.000136 0.004545 -0.040705 -0.000424 -0.000198 14 H -0.000198 -0.000424 -0.040705 0.004545 -0.000136 0.000013 13 14 1 C 0.001552 -0.001765 2 C 0.001453 -0.033150 3 C -0.030977 0.368520 4 C 0.368520 -0.030977 5 C -0.033150 0.001453 6 C -0.001765 0.001552 7 H 0.000013 -0.000198 8 H -0.000136 -0.000424 9 H 0.004545 -0.040705 10 H -0.040705 0.004545 11 H -0.000424 -0.000136 12 H -0.000198 0.000013 13 H 0.592494 -0.011541 14 H -0.011541 0.592494 Mulliken charges: 1 1 C -0.114754 2 C -0.115060 3 C -0.310903 4 C -0.310903 5 C -0.115060 6 C -0.114754 7 H 0.118883 8 H 0.121197 9 H 0.150318 10 H 0.150318 11 H 0.121197 12 H 0.118883 13 H 0.150318 14 H 0.150318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004129 2 C 0.006137 3 C -0.010266 4 C -0.010266 5 C 0.006137 6 C 0.004129 Electronic spatial extent (au): = 515.7375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5216 Tot= 0.5216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2668 YY= -34.4934 ZZ= -34.1245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6386 YY= 1.1348 ZZ= 1.5037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.1483 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0317 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -52.3617 YYYY= -305.5934 ZZZZ= -316.9336 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.1814 XXZZ= -63.0998 YYZZ= -105.7464 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181638206425D+02 E-N=-9.763344681686D+02 KE= 2.313100524671D+02 Symmetry A1 KE= 1.137195059688D+02 Symmetry A2 KE= 4.494144437801D+00 Symmetry B1 KE= 3.815415198779D+00 Symmetry B2 KE= 1.092809868618D+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 -0.018920196 0.011433685 2 6 0.000000000 0.002472816 -0.022217120 3 6 0.000000000 -0.008341483 0.011718179 4 6 0.000000000 0.008341483 0.011718179 5 6 0.000000000 -0.002472816 -0.022217120 6 6 0.000000000 0.018920196 0.011433685 7 1 0.000000000 0.005086130 0.009347035 8 1 0.000000000 0.010364815 0.000273191 9 1 -0.005495988 0.003931261 -0.005277484 10 1 -0.005495988 -0.003931261 -0.005277484 11 1 0.000000000 -0.010364815 0.000273191 12 1 0.000000000 -0.005086130 0.009347035 13 1 0.005495988 -0.003931261 -0.005277484 14 1 0.005495988 0.003931261 -0.005277484 ------------------------------------------------------------------- Cartesian Forces: Max 0.022217120 RMS 0.008627418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023699922 RMS 0.005162870 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 --- 0.00371 0.01175 0.01391 0.01652 0.02080 Eigenvalues --- 0.02104 0.02508 0.03479 0.03595 0.05338 Eigenvalues --- 0.05633 0.09762 0.09771 0.09931 0.12439 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21983 Eigenvalues --- 0.21997 0.22000 0.26140 0.29874 0.30540 Eigenvalues --- 0.34601 0.35319 0.35319 0.35319 0.35319 Eigenvalues --- 0.36672 0.36672 0.36866 0.36866 0.59157 Eigenvalues --- 0.61090 RFO step: Lambda=-4.04278232D-03 EMin= 3.70866272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01461114 RMS(Int)= 0.00007255 Iteration 2 RMS(Cart)= 0.00006202 RMS(Int)= 0.00001402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001402 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49197 0.02370 0.00000 0.03875 0.03875 2.53072 R2 2.78460 -0.00239 0.00000 -0.00356 -0.00356 2.78105 R3 2.02749 0.01064 0.00000 0.02855 0.02855 2.05604 R4 2.86508 -0.00046 0.00000 -0.00301 -0.00301 2.86207 R5 2.03043 0.01037 0.00000 0.02796 0.02796 2.05839 R6 2.95700 0.00091 0.00000 -0.00077 -0.00076 2.95623 R7 2.05160 0.00834 0.00000 0.02334 0.02334 2.07494 R8 2.05160 0.00834 0.00000 0.02334 0.02334 2.07494 R9 2.86508 -0.00046 0.00000 -0.00301 -0.00301 2.86207 R10 2.05160 0.00834 0.00000 0.02334 0.02334 2.07494 R11 2.05160 0.00834 0.00000 0.02334 0.02334 2.07494 R12 2.49197 0.02370 0.00000 0.03875 0.03875 2.53072 R13 2.03043 0.01037 0.00000 0.02796 0.02796 2.05839 R14 2.02749 0.01064 0.00000 0.02855 0.02855 2.05604 A1 2.12061 -0.00215 0.00000 -0.00316 -0.00315 2.11746 A2 2.10594 0.00094 0.00000 0.00076 0.00075 2.10670 A3 2.05663 0.00121 0.00000 0.00240 0.00240 2.05903 A4 2.15348 -0.00031 0.00000 -0.00201 -0.00199 2.15148 A5 2.10477 0.00004 0.00000 0.00033 0.00032 2.10509 A6 2.02494 0.00026 0.00000 0.00168 0.00167 2.02661 A7 2.00909 0.00246 0.00000 0.00517 0.00515 2.01424 A8 1.88824 -0.00085 0.00000 0.00052 0.00048 1.88871 A9 1.88824 -0.00085 0.00000 0.00052 0.00048 1.88871 A10 1.90852 -0.00005 0.00000 0.00553 0.00551 1.91404 A11 1.90852 -0.00005 0.00000 0.00553 0.00551 1.91404 A12 1.85498 -0.00093 0.00000 -0.01953 -0.01953 1.83546 A13 2.00909 0.00246 0.00000 0.00517 0.00515 2.01424 A14 1.90852 -0.00005 0.00000 0.00553 0.00551 1.91404 A15 1.90852 -0.00005 0.00000 0.00553 0.00551 1.91404 A16 1.88824 -0.00085 0.00000 0.00052 0.00048 1.88871 A17 1.88824 -0.00085 0.00000 0.00052 0.00048 1.88871 A18 1.85498 -0.00093 0.00000 -0.01953 -0.01953 1.83546 A19 2.15348 -0.00031 0.00000 -0.00201 -0.00199 2.15148 A20 2.02494 0.00026 0.00000 0.00168 0.00167 2.02661 A21 2.10477 0.00004 0.00000 0.00033 0.00032 2.10509 A22 2.12061 -0.00215 0.00000 -0.00316 -0.00315 2.11746 A23 2.05663 0.00121 0.00000 0.00240 0.00240 2.05903 A24 2.10594 0.00094 0.00000 0.00076 0.00075 2.10670 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 0.00098 0.00000 0.01117 0.01117 2.15142 D11 -2.14025 -0.00098 0.00000 -0.01117 -0.01117 -2.15142 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.00134 0.00098 0.00000 0.01117 0.01117 -0.99018 D14 1.00134 -0.00098 0.00000 -0.01117 -0.01117 0.99018 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.12935 0.00059 0.00000 0.00861 0.00862 2.13797 D17 -2.12935 -0.00059 0.00000 -0.00861 -0.00862 -2.13797 D18 -2.12935 -0.00059 0.00000 -0.00861 -0.00862 -2.13797 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.02449 -0.00117 0.00000 -0.01722 -0.01725 2.00724 D21 2.12935 0.00059 0.00000 0.00861 0.00862 2.13797 D22 -2.02449 0.00117 0.00000 0.01722 0.01725 -2.00724 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 -0.00098 0.00000 -0.01117 -0.01117 -2.15142 D27 1.00134 -0.00098 0.00000 -0.01117 -0.01117 0.99018 D28 2.14025 0.00098 0.00000 0.01117 0.01117 2.15142 D29 -1.00134 0.00098 0.00000 0.01117 0.01117 -0.99018 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 0.023700 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.050157 0.001800 NO RMS Displacement 0.014616 0.001200 NO Predicted change in Energy=-2.044449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.735833 1.285663 2 6 0 0.000000 1.432004 0.141633 3 6 0 0.000000 0.782186 -1.226424 4 6 0 0.000000 -0.782186 -1.226424 5 6 0 0.000000 -1.432004 0.141633 6 6 0 0.000000 -0.735833 1.285663 7 1 0 0.000000 1.246178 2.246552 8 1 0 0.000000 2.521175 0.155106 9 1 0 -0.872067 1.151712 -1.781923 10 1 0 -0.872067 -1.151712 -1.781923 11 1 0 0.000000 -2.521175 0.155106 12 1 0 0.000000 -1.246178 2.246552 13 1 0 0.872067 -1.151712 -1.781923 14 1 0 0.872067 1.151712 -1.781923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339201 0.000000 3 C 2.512514 1.514544 0.000000 4 C 2.935125 2.602733 1.564372 0.000000 5 C 2.451188 2.864008 2.602733 1.514544 0.000000 6 C 1.471666 2.451188 2.935125 2.512514 1.339201 7 H 1.088008 2.113105 3.503833 4.021918 3.406368 8 H 2.113198 1.089254 2.220970 3.580617 3.953202 9 H 3.216137 2.130524 1.098012 2.192953 3.337088 10 H 3.705862 3.337088 2.192953 1.098012 2.130524 11 H 3.447645 3.953202 3.580617 2.220970 1.089254 12 H 2.202652 3.406368 4.021918 3.503833 2.113105 13 H 3.705862 3.337088 2.192953 1.098012 2.130524 14 H 3.216137 2.130524 1.098012 2.192953 3.337088 6 7 8 9 10 6 C 0.000000 7 H 2.202652 0.000000 8 H 3.447645 2.449441 0.000000 9 H 3.705862 4.122867 2.527452 0.000000 10 H 3.216137 4.768542 4.242957 2.303424 0.000000 11 H 2.113198 4.308955 5.042350 4.242957 2.527452 12 H 1.088008 2.492357 4.308955 4.768542 4.122867 13 H 3.216137 4.768542 4.242957 2.889250 1.744135 14 H 3.705862 4.122867 2.527452 1.744135 2.889250 11 12 13 14 11 H 0.000000 12 H 2.449441 0.000000 13 H 2.527452 4.122867 0.000000 14 H 4.242957 4.768542 2.303424 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 0.735833 1.283706 2 6 0 0.000000 1.432004 0.139676 3 6 0 0.000000 0.782186 -1.228380 4 6 0 0.000000 -0.782186 -1.228380 5 6 0 0.000000 -1.432004 0.139676 6 6 0 0.000000 -0.735833 1.283706 7 1 0 0.000000 1.246178 2.244595 8 1 0 0.000000 2.521175 0.153150 9 1 0 -0.872067 1.151712 -1.783880 10 1 0 -0.872067 -1.151712 -1.783880 11 1 0 0.000000 -2.521175 0.153150 12 1 0 0.000000 -1.246178 2.244595 13 1 0 0.872067 -1.151712 -1.783880 14 1 0 0.872067 1.151712 -1.783880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9914442 4.9420294 2.5604514 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.8265716886 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.03D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_DFT_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 (A1) (B2) (B2) (A1) (A1) (B2) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415823471 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0103 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 -0.002855125 0.000256679 2 6 0.000000000 -0.000020996 -0.001984399 3 6 0.000000000 -0.002140038 0.003198060 4 6 0.000000000 0.002140038 0.003198060 5 6 0.000000000 0.000020996 -0.001984399 6 6 0.000000000 0.002855125 0.000256679 7 1 0.000000000 0.000393131 -0.000594343 8 1 0.000000000 -0.000326722 0.000578862 9 1 -0.000095174 0.000542784 -0.000727430 10 1 -0.000095174 -0.000542784 -0.000727430 11 1 0.000000000 0.000326722 0.000578862 12 1 0.000000000 -0.000393131 -0.000594343 13 1 0.000095174 -0.000542784 -0.000727430 14 1 0.000095174 0.000542784 -0.000727430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003198060 RMS 0.001186803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002461620 RMS 0.000537964 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.03D-03 DEPred=-2.04D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1866D-01 Trust test= 9.93D-01 RLast= 1.06D-01 DXMaxT set to 3.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01169 0.01389 0.01651 0.02077 Eigenvalues --- 0.02111 0.02503 0.03417 0.03538 0.05295 Eigenvalues --- 0.05474 0.09826 0.09856 0.10014 0.12507 Eigenvalues --- 0.15934 0.16000 0.16000 0.16000 0.21951 Eigenvalues --- 0.21989 0.22000 0.26021 0.29880 0.30039 Eigenvalues --- 0.33424 0.35319 0.35319 0.35319 0.35400 Eigenvalues --- 0.36672 0.36762 0.36866 0.38465 0.59153 Eigenvalues --- 0.62899 RFO step: Lambda=-9.26797953D-05 EMin= 3.69969471D-03 Quartic linear search produced a step of 0.02146. Iteration 1 RMS(Cart)= 0.00218035 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53072 -0.00029 0.00083 -0.00039 0.00044 2.53116 R2 2.78105 -0.00246 -0.00008 -0.00695 -0.00703 2.77402 R3 2.05604 -0.00034 0.00061 -0.00091 -0.00030 2.05574 R4 2.86207 -0.00172 -0.00006 -0.00582 -0.00588 2.85619 R5 2.05839 -0.00032 0.00060 -0.00086 -0.00026 2.05813 R6 2.95623 -0.00140 -0.00002 -0.00565 -0.00567 2.95057 R7 2.07494 0.00063 0.00050 0.00184 0.00234 2.07728 R8 2.07494 0.00063 0.00050 0.00184 0.00234 2.07728 R9 2.86207 -0.00172 -0.00006 -0.00582 -0.00588 2.85619 R10 2.07494 0.00063 0.00050 0.00184 0.00234 2.07728 R11 2.07494 0.00063 0.00050 0.00184 0.00234 2.07728 R12 2.53072 -0.00029 0.00083 -0.00039 0.00044 2.53116 R13 2.05839 -0.00032 0.00060 -0.00086 -0.00026 2.05813 R14 2.05604 -0.00034 0.00061 -0.00091 -0.00030 2.05574 A1 2.11746 0.00009 -0.00007 0.00035 0.00028 2.11775 A2 2.10670 -0.00069 0.00002 -0.00428 -0.00427 2.10243 A3 2.05903 0.00060 0.00005 0.00393 0.00398 2.06301 A4 2.15148 -0.00018 -0.00004 -0.00128 -0.00133 2.15016 A5 2.10509 -0.00051 0.00001 -0.00319 -0.00318 2.10191 A6 2.02661 0.00069 0.00004 0.00447 0.00451 2.03112 A7 2.01424 0.00010 0.00011 0.00093 0.00104 2.01528 A8 1.88871 -0.00001 0.00001 0.00101 0.00102 1.88973 A9 1.88871 -0.00001 0.00001 0.00101 0.00102 1.88973 A10 1.91404 0.00014 0.00012 0.00173 0.00184 1.91588 A11 1.91404 0.00014 0.00012 0.00173 0.00184 1.91588 A12 1.83546 -0.00040 -0.00042 -0.00725 -0.00767 1.82779 A13 2.01424 0.00010 0.00011 0.00093 0.00104 2.01528 A14 1.91404 0.00014 0.00012 0.00173 0.00184 1.91588 A15 1.91404 0.00014 0.00012 0.00173 0.00184 1.91588 A16 1.88871 -0.00001 0.00001 0.00101 0.00102 1.88973 A17 1.88871 -0.00001 0.00001 0.00101 0.00102 1.88973 A18 1.83546 -0.00040 -0.00042 -0.00725 -0.00767 1.82779 A19 2.15148 -0.00018 -0.00004 -0.00128 -0.00133 2.15016 A20 2.02661 0.00069 0.00004 0.00447 0.00451 2.03112 A21 2.10509 -0.00051 0.00001 -0.00319 -0.00318 2.10191 A22 2.11746 0.00009 -0.00007 0.00035 0.00028 2.11775 A23 2.05903 0.00060 0.00005 0.00393 0.00398 2.06301 A24 2.10670 -0.00069 0.00002 -0.00428 -0.00427 2.10243 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 2.15142 0.00024 0.00024 0.00372 0.00396 2.15538 D11 -2.15142 -0.00024 -0.00024 -0.00372 -0.00396 -2.15538 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.99018 0.00024 0.00024 0.00372 0.00396 -0.98622 D14 0.99018 -0.00024 -0.00024 -0.00372 -0.00396 0.98622 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.13797 0.00016 0.00019 0.00339 0.00357 2.14155 D17 -2.13797 -0.00016 -0.00019 -0.00339 -0.00357 -2.14155 D18 -2.13797 -0.00016 -0.00019 -0.00339 -0.00357 -2.14155 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00724 -0.00033 -0.00037 -0.00677 -0.00715 2.00010 D21 2.13797 0.00016 0.00019 0.00339 0.00357 2.14155 D22 -2.00724 0.00033 0.00037 0.00677 0.00715 -2.00010 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 -2.15142 -0.00024 -0.00024 -0.00372 -0.00396 -2.15538 D27 0.99018 -0.00024 -0.00024 -0.00372 -0.00396 0.98622 D28 2.15142 0.00024 0.00024 0.00372 0.00396 2.15538 D29 -0.99018 0.00024 0.00024 0.00372 0.00396 -0.98622 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 0.002462 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.005695 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-4.678505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733974 1.284905 2 6 0 0.000000 1.430592 0.140875 3 6 0 0.000000 0.780687 -1.223696 4 6 0 0.000000 -0.780687 -1.223696 5 6 0 0.000000 -1.430592 0.140875 6 6 0 0.000000 -0.733974 1.284905 7 1 0 0.000000 1.248068 2.243614 8 1 0 0.000000 2.519572 0.158120 9 1 0 -0.870482 1.152536 -1.782568 10 1 0 -0.870482 -1.152536 -1.782568 11 1 0 0.000000 -2.519572 0.158120 12 1 0 0.000000 -1.248068 2.243614 13 1 0 0.870482 -1.152536 -1.782568 14 1 0 0.870482 1.152536 -1.782568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339433 0.000000 3 C 2.509036 1.511433 0.000000 4 C 2.930405 2.598424 1.561374 0.000000 5 C 2.448295 2.861183 2.598424 1.511433 0.000000 6 C 1.467948 2.448295 2.930405 2.509036 1.339433 7 H 1.087849 2.110646 3.498669 4.017223 3.405397 8 H 2.111399 1.089117 2.221067 3.577866 3.950202 9 H 3.215948 2.129480 1.099249 2.192585 3.336154 10 H 3.704868 3.336154 2.192585 1.099249 2.129480 11 H 3.443139 3.950202 3.577866 2.221067 1.089117 12 H 2.201729 3.405397 4.017223 3.498669 2.110646 13 H 3.704868 3.336154 2.192585 1.099249 2.129480 14 H 3.215948 2.129480 1.099249 2.192585 3.336154 6 7 8 9 10 6 C 0.000000 7 H 2.201729 0.000000 8 H 3.443139 2.442542 0.000000 9 H 3.704868 4.120316 2.528398 0.000000 10 H 3.215948 4.767681 4.243629 2.305073 0.000000 11 H 2.111399 4.306321 5.039145 4.243629 2.528398 12 H 1.087849 2.496135 4.306321 4.767681 4.120316 13 H 3.215948 4.767681 4.243629 2.888653 1.740965 14 H 3.704868 4.120316 2.528398 1.740965 2.888653 11 12 13 14 11 H 0.000000 12 H 2.442542 0.000000 13 H 2.528398 4.120316 0.000000 14 H 4.243629 4.767681 2.305073 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 0.733974 1.282673 2 6 0 0.000000 1.430592 0.138643 3 6 0 0.000000 0.780687 -1.225928 4 6 0 0.000000 -0.780687 -1.225928 5 6 0 0.000000 -1.430592 0.138643 6 6 0 0.000000 -0.733974 1.282673 7 1 0 0.000000 1.248068 2.241382 8 1 0 0.000000 2.519572 0.155888 9 1 0 -0.870482 1.152536 -1.784799 10 1 0 -0.870482 -1.152536 -1.784799 11 1 0 0.000000 -2.519572 0.155888 12 1 0 0.000000 -1.248068 2.241382 13 1 0 0.870482 -1.152536 -1.784799 14 1 0 0.870482 1.152536 -1.784799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0027644 4.9536806 2.5662679 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0345631610 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_DFT_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 (A1) (B2) (B2) (A1) (A1) (B2) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415881041 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0102 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 -0.000572912 0.000310951 2 6 0.000000000 0.000289477 -0.000498163 3 6 0.000000000 -0.000376247 0.000561477 4 6 0.000000000 0.000376247 0.000561477 5 6 0.000000000 -0.000289477 -0.000498163 6 6 0.000000000 0.000572912 0.000310951 7 1 0.000000000 0.000115754 -0.000294118 8 1 0.000000000 -0.000265542 0.000201973 9 1 0.000071619 0.000084862 -0.000141060 10 1 0.000071619 -0.000084862 -0.000141060 11 1 0.000000000 0.000265542 0.000201973 12 1 0.000000000 -0.000115754 -0.000294118 13 1 -0.000071619 -0.000084862 -0.000141060 14 1 -0.000071619 0.000084862 -0.000141060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572912 RMS 0.000266312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415997 RMS 0.000124067 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.76D-05 DEPred=-4.68D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.3592D-01 8.0614D-02 Trust test= 1.23D+00 RLast= 2.69D-02 DXMaxT set to 3.19D-01 ITU= 1 1 0 Eigenvalues --- 0.00370 0.01168 0.01385 0.01646 0.02071 Eigenvalues --- 0.02113 0.02498 0.03397 0.03519 0.04910 Eigenvalues --- 0.05282 0.09808 0.09882 0.10039 0.12526 Eigenvalues --- 0.14158 0.16000 0.16000 0.16002 0.21938 Eigenvalues --- 0.22000 0.22005 0.25940 0.29878 0.29994 Eigenvalues --- 0.33442 0.35319 0.35319 0.35319 0.35384 Eigenvalues --- 0.36672 0.36788 0.36866 0.37928 0.59145 Eigenvalues --- 0.62922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.75222185D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28818 -0.28818 Iteration 1 RMS(Cart)= 0.00097883 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53116 0.00004 0.00013 0.00024 0.00037 2.53153 R2 2.77402 -0.00042 -0.00202 0.00043 -0.00160 2.77242 R3 2.05574 -0.00020 -0.00009 -0.00043 -0.00052 2.05522 R4 2.85619 -0.00026 -0.00169 0.00043 -0.00126 2.85494 R5 2.05813 -0.00026 -0.00007 -0.00065 -0.00073 2.05741 R6 2.95057 -0.00022 -0.00163 0.00033 -0.00131 2.94926 R7 2.07728 0.00004 0.00067 -0.00031 0.00037 2.07765 R8 2.07728 0.00004 0.00067 -0.00031 0.00037 2.07765 R9 2.85619 -0.00026 -0.00169 0.00043 -0.00126 2.85494 R10 2.07728 0.00004 0.00067 -0.00031 0.00037 2.07765 R11 2.07728 0.00004 0.00067 -0.00031 0.00037 2.07765 R12 2.53116 0.00004 0.00013 0.00024 0.00037 2.53153 R13 2.05813 -0.00026 -0.00007 -0.00065 -0.00073 2.05741 R14 2.05574 -0.00020 -0.00009 -0.00043 -0.00052 2.05522 A1 2.11775 0.00000 0.00008 -0.00005 0.00003 2.11778 A2 2.10243 -0.00025 -0.00123 -0.00086 -0.00209 2.10034 A3 2.06301 0.00025 0.00115 0.00091 0.00206 2.06507 A4 2.15016 -0.00002 -0.00038 0.00009 -0.00029 2.14987 A5 2.10191 -0.00020 -0.00092 -0.00072 -0.00164 2.10027 A6 2.03112 0.00022 0.00130 0.00063 0.00193 2.03304 A7 2.01528 0.00002 0.00030 -0.00004 0.00026 2.01554 A8 1.88973 0.00001 0.00029 0.00028 0.00057 1.89030 A9 1.88973 0.00001 0.00029 0.00028 0.00057 1.89030 A10 1.91588 0.00002 0.00053 -0.00005 0.00048 1.91636 A11 1.91588 0.00002 0.00053 -0.00005 0.00048 1.91636 A12 1.82779 -0.00010 -0.00221 -0.00046 -0.00267 1.82512 A13 2.01528 0.00002 0.00030 -0.00004 0.00026 2.01554 A14 1.91588 0.00002 0.00053 -0.00005 0.00048 1.91636 A15 1.91588 0.00002 0.00053 -0.00005 0.00048 1.91636 A16 1.88973 0.00001 0.00029 0.00028 0.00057 1.89030 A17 1.88973 0.00001 0.00029 0.00028 0.00057 1.89030 A18 1.82779 -0.00010 -0.00221 -0.00046 -0.00267 1.82512 A19 2.15016 -0.00002 -0.00038 0.00009 -0.00029 2.14987 A20 2.03112 0.00022 0.00130 0.00063 0.00193 2.03304 A21 2.10191 -0.00020 -0.00092 -0.00072 -0.00164 2.10027 A22 2.11775 0.00000 0.00008 -0.00005 0.00003 2.11778 A23 2.06301 0.00025 0.00115 0.00091 0.00206 2.06507 A24 2.10243 -0.00025 -0.00123 -0.00086 -0.00209 2.10034 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 2.15538 0.00005 0.00114 0.00013 0.00127 2.15665 D11 -2.15538 -0.00005 -0.00114 -0.00013 -0.00127 -2.15665 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98622 0.00005 0.00114 0.00013 0.00127 -0.98495 D14 0.98622 -0.00005 -0.00114 -0.00013 -0.00127 0.98495 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.14155 0.00005 0.00103 0.00030 0.00133 2.14288 D17 -2.14155 -0.00005 -0.00103 -0.00030 -0.00133 -2.14288 D18 -2.14155 -0.00005 -0.00103 -0.00030 -0.00133 -2.14288 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00010 -0.00010 -0.00206 -0.00060 -0.00266 1.99743 D21 2.14155 0.00005 0.00103 0.00030 0.00133 2.14288 D22 -2.00010 0.00010 0.00206 0.00060 0.00266 -1.99743 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 -2.15538 -0.00005 -0.00114 -0.00013 -0.00127 -2.15665 D27 0.98622 -0.00005 -0.00114 -0.00013 -0.00127 0.98495 D28 2.15538 0.00005 0.00114 0.00013 0.00127 2.15665 D29 -0.98622 0.00005 0.00114 0.00013 0.00127 -0.98495 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 0.000416 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.003213 0.001800 NO RMS Displacement 0.000979 0.001200 YES Predicted change in Energy=-3.923233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.733551 1.284937 2 6 0 0.000000 1.430308 0.140763 3 6 0 0.000000 0.780342 -1.223040 4 6 0 0.000000 -0.780342 -1.223040 5 6 0 0.000000 -1.430308 0.140763 6 6 0 0.000000 -0.733551 1.284937 7 1 0 0.000000 1.249485 2.242346 8 1 0 0.000000 2.518874 0.159821 9 1 0 -0.869741 1.152757 -1.783072 10 1 0 -0.869741 -1.152757 -1.783072 11 1 0 0.000000 -2.518874 0.159821 12 1 0 0.000000 -1.249485 2.242346 13 1 0 0.869741 -1.152757 -1.783072 14 1 0 0.869741 1.152757 -1.783072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339629 0.000000 3 C 2.508414 1.510767 0.000000 4 C 2.929474 2.597486 1.560683 0.000000 5 C 2.447738 2.860617 2.597486 1.510767 0.000000 6 C 1.467101 2.447738 2.929474 2.508414 1.339629 7 H 1.087575 2.109348 3.496998 4.016105 3.405575 8 H 2.110277 1.088732 2.221441 3.577307 3.949228 9 H 3.216343 2.129465 1.099444 2.192477 3.336138 10 H 3.705035 3.336138 2.192477 1.099444 2.129465 11 H 3.441533 3.949228 3.577307 2.221441 1.088732 12 H 2.202059 3.405575 4.016105 3.496998 2.109348 13 H 3.705035 3.336138 2.192477 1.099444 2.129465 14 H 3.216343 2.129465 1.099444 2.192477 3.336138 6 7 8 9 10 6 C 0.000000 7 H 2.202059 0.000000 8 H 3.441533 2.438905 0.000000 9 H 3.705035 4.119440 2.529338 0.000000 10 H 3.216343 4.767725 4.244073 2.305515 0.000000 11 H 2.110277 4.305513 5.037748 4.244073 2.529338 12 H 1.087575 2.498971 4.305513 4.767725 4.119440 13 H 3.216343 4.767725 4.244073 2.888113 1.739482 14 H 3.705035 4.119440 2.529338 1.739482 2.888113 11 12 13 14 11 H 0.000000 12 H 2.438905 0.000000 13 H 2.529338 4.119440 0.000000 14 H 4.244073 4.767725 2.305515 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 0.733551 1.282574 2 6 0 0.000000 1.430308 0.138400 3 6 0 0.000000 0.780342 -1.225403 4 6 0 0.000000 -0.780342 -1.225403 5 6 0 0.000000 -1.430308 0.138400 6 6 0 0.000000 -0.733551 1.282574 7 1 0 0.000000 1.249485 2.239983 8 1 0 0.000000 2.518874 0.157458 9 1 0 -0.869741 1.152757 -1.785434 10 1 0 -0.869741 -1.152757 -1.785434 11 1 0 0.000000 -2.518874 0.157458 12 1 0 0.000000 -1.249485 2.239983 13 1 0 0.869741 -1.152757 -1.785434 14 1 0 0.869741 1.152757 -1.785434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0052621 4.9559339 2.5673942 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0796508822 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_DFT_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 (A1) (B2) (B2) (A1) (A1) (B2) (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) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415885051 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0102 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 -0.000029306 0.000050290 2 6 0.000000000 0.000016000 -0.000043526 3 6 0.000000000 0.000065068 -0.000043122 4 6 0.000000000 -0.000065068 -0.000043122 5 6 0.000000000 -0.000016000 -0.000043526 6 6 0.000000000 0.000029306 0.000050290 7 1 0.000000000 0.000017158 -0.000026100 8 1 0.000000000 -0.000018268 0.000019934 9 1 0.000004887 -0.000018093 0.000021262 10 1 0.000004887 0.000018093 0.000021262 11 1 0.000000000 0.000018268 0.000019934 12 1 0.000000000 -0.000017158 -0.000026100 13 1 -0.000004887 0.000018093 0.000021262 14 1 -0.000004887 -0.000018093 0.000021262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065068 RMS 0.000026677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031622 RMS 0.000012559 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= -4.01D-06 DEPred=-3.92D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-03 DXNew= 5.3592D-01 2.8574D-02 Trust test= 1.02D+00 RLast= 9.52D-03 DXMaxT set to 3.19D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00370 0.01168 0.01383 0.01643 0.02068 Eigenvalues --- 0.02114 0.02496 0.03390 0.03513 0.05179 Eigenvalues --- 0.05278 0.09855 0.09890 0.10047 0.12532 Eigenvalues --- 0.13103 0.16000 0.16000 0.16002 0.21933 Eigenvalues --- 0.22000 0.22027 0.26112 0.29877 0.29976 Eigenvalues --- 0.33481 0.35319 0.35319 0.35319 0.35331 Eigenvalues --- 0.36672 0.36694 0.36866 0.37103 0.59143 Eigenvalues --- 0.63450 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.59646596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10565 -0.13601 0.03036 Iteration 1 RMS(Cart)= 0.00009738 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.52D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 0.00002 0.00003 0.00002 0.00004 2.53158 R2 2.77242 -0.00001 0.00004 -0.00009 -0.00005 2.77237 R3 2.05522 -0.00001 -0.00005 0.00000 -0.00004 2.05518 R4 2.85494 0.00000 0.00005 -0.00007 -0.00002 2.85491 R5 2.05741 -0.00002 -0.00007 0.00001 -0.00005 2.05735 R6 2.94926 0.00002 0.00003 0.00005 0.00009 2.94935 R7 2.07765 -0.00002 -0.00003 -0.00003 -0.00006 2.07759 R8 2.07765 -0.00002 -0.00003 -0.00003 -0.00006 2.07759 R9 2.85494 0.00000 0.00005 -0.00007 -0.00002 2.85491 R10 2.07765 -0.00002 -0.00003 -0.00003 -0.00006 2.07759 R11 2.07765 -0.00002 -0.00003 -0.00003 -0.00006 2.07759 R12 2.53153 0.00002 0.00003 0.00002 0.00004 2.53158 R13 2.05741 -0.00002 -0.00007 0.00001 -0.00005 2.05735 R14 2.05522 -0.00001 -0.00005 0.00000 -0.00004 2.05518 A1 2.11778 -0.00001 -0.00001 -0.00003 -0.00003 2.11774 A2 2.10034 -0.00002 -0.00009 -0.00010 -0.00019 2.10015 A3 2.06507 0.00003 0.00010 0.00013 0.00023 2.06529 A4 2.14987 0.00001 0.00001 0.00007 0.00008 2.14995 A5 2.10027 -0.00003 -0.00008 -0.00012 -0.00020 2.10008 A6 2.03304 0.00001 0.00007 0.00005 0.00012 2.03316 A7 2.01554 -0.00001 0.00000 -0.00004 -0.00004 2.01549 A8 1.89030 0.00000 0.00003 -0.00004 -0.00001 1.89029 A9 1.89030 0.00000 0.00003 -0.00004 -0.00001 1.89029 A10 1.91636 0.00000 0.00000 -0.00005 -0.00006 1.91631 A11 1.91636 0.00000 0.00000 -0.00005 -0.00006 1.91631 A12 1.82512 0.00001 -0.00005 0.00025 0.00020 1.82532 A13 2.01554 -0.00001 0.00000 -0.00004 -0.00004 2.01549 A14 1.91636 0.00000 0.00000 -0.00005 -0.00006 1.91631 A15 1.91636 0.00000 0.00000 -0.00005 -0.00006 1.91631 A16 1.89030 0.00000 0.00003 -0.00004 -0.00001 1.89029 A17 1.89030 0.00000 0.00003 -0.00004 -0.00001 1.89029 A18 1.82512 0.00001 -0.00005 0.00025 0.00020 1.82532 A19 2.14987 0.00001 0.00001 0.00007 0.00008 2.14995 A20 2.03304 0.00001 0.00007 0.00005 0.00012 2.03316 A21 2.10027 -0.00003 -0.00008 -0.00012 -0.00020 2.10008 A22 2.11778 -0.00001 -0.00001 -0.00003 -0.00003 2.11774 A23 2.06507 0.00003 0.00010 0.00013 0.00023 2.06529 A24 2.10034 -0.00002 -0.00009 -0.00010 -0.00019 2.10015 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 2.15665 -0.00001 0.00001 -0.00013 -0.00011 2.15653 D11 -2.15665 0.00001 -0.00001 0.00013 0.00011 -2.15653 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98495 -0.00001 0.00001 -0.00013 -0.00011 -0.98506 D14 0.98495 0.00001 -0.00001 0.00013 0.00011 0.98506 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.14288 0.00000 0.00003 -0.00012 -0.00009 2.14279 D17 -2.14288 0.00000 -0.00003 0.00012 0.00009 -2.14279 D18 -2.14288 0.00000 -0.00003 0.00012 0.00009 -2.14279 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.99743 0.00001 -0.00006 0.00024 0.00017 1.99761 D21 2.14288 0.00000 0.00003 -0.00012 -0.00009 2.14279 D22 -1.99743 -0.00001 0.00006 -0.00024 -0.00017 -1.99761 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 -2.15665 0.00001 -0.00001 0.00013 0.00011 -2.15653 D27 0.98495 0.00001 -0.00001 0.00013 0.00011 0.98506 D28 2.15665 -0.00001 0.00001 -0.00013 -0.00011 2.15653 D29 -0.98495 -0.00001 0.00001 -0.00013 -0.00011 -0.98506 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 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.256560D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5607 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5108 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3406 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3196 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3368 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4817 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.3062 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.3062 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.7996 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.7996 -DE/DX = 0.0 ! ! A12 A(9,3,14) 104.5718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4817 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7996 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.7996 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3062 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.3062 -DE/DX = 0.0 ! ! A18 A(10,4,13) 104.5718 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1785 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4847 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3368 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3398 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3196 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3406 -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) 123.5667 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -123.5667 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4333 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 56.4333 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.7777 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.7777 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7777 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 114.4445 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 122.7777 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -114.4445 -DE/DX = 0.0 ! ! 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) -123.5667 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4333 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 123.5667 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -56.4333 -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 0.733551 1.284937 2 6 0 0.000000 1.430308 0.140763 3 6 0 0.000000 0.780342 -1.223040 4 6 0 0.000000 -0.780342 -1.223040 5 6 0 0.000000 -1.430308 0.140763 6 6 0 0.000000 -0.733551 1.284937 7 1 0 0.000000 1.249485 2.242346 8 1 0 0.000000 2.518874 0.159821 9 1 0 -0.869741 1.152757 -1.783072 10 1 0 -0.869741 -1.152757 -1.783072 11 1 0 0.000000 -2.518874 0.159821 12 1 0 0.000000 -1.249485 2.242346 13 1 0 0.869741 -1.152757 -1.783072 14 1 0 0.869741 1.152757 -1.783072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339629 0.000000 3 C 2.508414 1.510767 0.000000 4 C 2.929474 2.597486 1.560683 0.000000 5 C 2.447738 2.860617 2.597486 1.510767 0.000000 6 C 1.467101 2.447738 2.929474 2.508414 1.339629 7 H 1.087575 2.109348 3.496998 4.016105 3.405575 8 H 2.110277 1.088732 2.221441 3.577307 3.949228 9 H 3.216343 2.129465 1.099444 2.192477 3.336138 10 H 3.705035 3.336138 2.192477 1.099444 2.129465 11 H 3.441533 3.949228 3.577307 2.221441 1.088732 12 H 2.202059 3.405575 4.016105 3.496998 2.109348 13 H 3.705035 3.336138 2.192477 1.099444 2.129465 14 H 3.216343 2.129465 1.099444 2.192477 3.336138 6 7 8 9 10 6 C 0.000000 7 H 2.202059 0.000000 8 H 3.441533 2.438905 0.000000 9 H 3.705035 4.119440 2.529338 0.000000 10 H 3.216343 4.767725 4.244073 2.305515 0.000000 11 H 2.110277 4.305513 5.037748 4.244073 2.529338 12 H 1.087575 2.498971 4.305513 4.767725 4.119440 13 H 3.216343 4.767725 4.244073 2.888113 1.739482 14 H 3.705035 4.119440 2.529338 1.739482 2.888113 11 12 13 14 11 H 0.000000 12 H 2.438905 0.000000 13 H 2.529338 4.119440 0.000000 14 H 4.244073 4.767725 2.305515 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 0.733551 1.282574 2 6 0 0.000000 1.430308 0.138400 3 6 0 0.000000 0.780342 -1.225403 4 6 0 0.000000 -0.780342 -1.225403 5 6 0 0.000000 -1.430308 0.138400 6 6 0 0.000000 -0.733551 1.282574 7 1 0 0.000000 1.249485 2.239983 8 1 0 0.000000 2.518874 0.157458 9 1 0 -0.869741 1.152757 -1.785434 10 1 0 -0.869741 -1.152757 -1.785434 11 1 0 0.000000 -2.518874 0.157458 12 1 0 0.000000 -1.249485 2.239983 13 1 0 0.869741 -1.152757 -1.785434 14 1 0 0.869741 1.152757 -1.785434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0052621 4.9559339 2.5673942 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18744 -10.18727 -10.18048 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82541 -0.73616 -0.73510 -0.61667 Alpha occ. eigenvalues -- -0.58309 -0.49761 -0.46821 -0.44951 -0.41837 Alpha occ. eigenvalues -- -0.40741 -0.38130 -0.36211 -0.32713 -0.31683 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01514 0.09141 0.10789 0.12718 0.13233 Alpha virt. eigenvalues -- 0.14657 0.16626 0.16933 0.19669 0.23043 Alpha virt. eigenvalues -- 0.23480 0.25186 0.27232 0.34406 0.45224 Alpha virt. eigenvalues -- 0.48775 0.51848 0.53571 0.54077 0.58502 Alpha virt. eigenvalues -- 0.59456 0.61455 0.63033 0.63666 0.64461 Alpha virt. eigenvalues -- 0.66692 0.68674 0.70965 0.71280 0.76883 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86169 0.87783 0.88189 Alpha virt. eigenvalues -- 0.91195 0.92530 0.93475 0.93838 0.95108 Alpha virt. eigenvalues -- 0.97222 1.07066 1.12599 1.18344 1.21311 Alpha virt. eigenvalues -- 1.27398 1.34113 1.46806 1.47628 1.50817 Alpha virt. eigenvalues -- 1.51656 1.69102 1.70341 1.81982 1.84316 Alpha virt. eigenvalues -- 1.87761 1.89316 1.90642 2.00463 2.00658 Alpha virt. eigenvalues -- 2.01303 2.11773 2.14835 2.20312 2.21610 Alpha virt. eigenvalues -- 2.23164 2.33556 2.35161 2.44273 2.49120 Alpha virt. eigenvalues -- 2.54542 2.59228 2.63789 2.66353 2.69058 Alpha virt. eigenvalues -- 2.72075 2.98111 3.22050 4.07853 4.16273 Alpha virt. eigenvalues -- 4.17522 4.34682 4.40339 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827006 0.677103 -0.023982 -0.032064 -0.030211 0.418844 2 C 0.677103 4.898920 0.371725 -0.026108 -0.029666 -0.030211 3 C -0.023982 0.371725 5.051550 0.340435 -0.026108 -0.032064 4 C -0.032064 -0.026108 0.340435 5.051550 0.371725 -0.023982 5 C -0.030211 -0.029666 -0.026108 0.371725 4.898920 0.677103 6 C 0.418844 -0.030211 -0.032064 -0.023982 0.677103 4.827006 7 H 0.362076 -0.051077 0.006709 -0.000127 0.006265 -0.049076 8 H -0.036248 0.359981 -0.054532 0.004238 0.000067 0.005726 9 H -0.001533 -0.033733 0.366605 -0.030775 0.001557 0.001409 10 H 0.001409 0.001557 -0.030775 0.366605 -0.033733 -0.001533 11 H 0.005726 0.000067 0.004238 -0.054532 0.359981 -0.036248 12 H -0.049076 0.006265 -0.000127 0.006709 -0.051077 0.362076 13 H 0.001409 0.001557 -0.030775 0.366605 -0.033733 -0.001533 14 H -0.001533 -0.033733 0.366605 -0.030775 0.001557 0.001409 7 8 9 10 11 12 1 C 0.362076 -0.036248 -0.001533 0.001409 0.005726 -0.049076 2 C -0.051077 0.359981 -0.033733 0.001557 0.000067 0.006265 3 C 0.006709 -0.054532 0.366605 -0.030775 0.004238 -0.000127 4 C -0.000127 0.004238 -0.030775 0.366605 -0.054532 0.006709 5 C 0.006265 0.000067 0.001557 -0.033733 0.359981 -0.051077 6 C -0.049076 0.005726 0.001409 -0.001533 -0.036248 0.362076 7 H 0.619931 -0.008817 -0.000179 0.000012 -0.000156 -0.005897 8 H -0.008817 0.608636 -0.000517 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000517 0.597692 -0.011773 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011773 0.597692 -0.000517 -0.000179 11 H -0.000156 0.000008 -0.000126 -0.000517 0.608636 -0.008817 12 H -0.005897 -0.000156 0.000012 -0.000179 -0.008817 0.619931 13 H 0.000012 -0.000126 0.004591 -0.042322 -0.000517 -0.000179 14 H -0.000179 -0.000517 -0.042322 0.004591 -0.000126 0.000012 13 14 1 C 0.001409 -0.001533 2 C 0.001557 -0.033733 3 C -0.030775 0.366605 4 C 0.366605 -0.030775 5 C -0.033733 0.001557 6 C -0.001533 0.001409 7 H 0.000012 -0.000179 8 H -0.000126 -0.000517 9 H 0.004591 -0.042322 10 H -0.042322 0.004591 11 H -0.000517 -0.000126 12 H -0.000179 0.000012 13 H 0.597692 -0.011773 14 H -0.011773 0.597692 Mulliken charges: 1 1 C -0.118926 2 C -0.112647 3 C -0.309501 4 C -0.309501 5 C -0.112647 6 C -0.118926 7 H 0.120504 8 H 0.122384 9 H 0.149093 10 H 0.149093 11 H 0.122384 12 H 0.120504 13 H 0.149093 14 H 0.149093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001577 2 C 0.009738 3 C -0.011315 4 C -0.011315 5 C 0.009738 6 C 0.001577 Electronic spatial extent (au): = 519.9613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5484 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5467 YY= -34.4932 ZZ= -34.1305 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8232 YY= 1.2302 ZZ= 1.5930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0754 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7730 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1067 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1032 YYYY= -307.5840 ZZZZ= -320.5883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0475 XXZZ= -64.2181 YYZZ= -106.5879 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170796508822D+02 E-N=-9.739529618849D+02 KE= 2.310630461356D+02 Symmetry A1 KE= 1.136417764524D+02 Symmetry A2 KE= 4.462229570576D+00 Symmetry B1 KE= 3.795728701619D+00 Symmetry B2 KE= 1.091633114110D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FOpt|RB3LYP|6-31G(d)|C6H8|KK2311|05-D ec-2013|0||# opt freq b3lyp/6-31g(d) geom=connectivity||KK_cyclo_DFT_f req||0,1|C,0.,0.7335506025,1.2849372884|C,0.,1.4303082561,0.1407628518 |C,0.,0.7803415119,-1.2230402238|C,0.,-0.7803415119,-1.2230402238|C,0. ,-1.4303082561,0.1407628518|C,0.,-0.7335506025,1.2849372884|H,0.,1.249 4853993,2.2423456923|H,0.,2.5188738693,0.1598205001|H,-0.869740789,1.1 527574306,-1.7830715501|H,-0.869740789,-1.1527574306,-1.7830715501|H,0 .,-2.5188738693,0.1598205001|H,0.,-1.2494853993,2.2423456923|H,0.86974 0789,-1.1527574306,-1.7830715501|H,0.869740789,1.1527574306,-1.7830715 501||Version=EM64W-G09RevD.01|State=1-A1|HF=-233.4158851|RMSD=2.834e-0 09|RMSF=2.668e-005|Dipole=0.,0.,-0.2157405|Quadrupole=-2.0990001,0.914 651,1.1843491,0.,0.,0.|PG=C02V [SGV(C6H4),X(H4)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 2 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:12:27 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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_DFT_freq.chk" ----------------- KK_cyclo_DFT_freq ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.7335506025,1.2849372884 C,0,0.,1.4303082561,0.1407628518 C,0,0.,0.7803415119,-1.2230402238 C,0,0.,-0.7803415119,-1.2230402238 C,0,0.,-1.4303082561,0.1407628518 C,0,0.,-0.7335506025,1.2849372884 H,0,0.,1.2494853993,2.2423456923 H,0,0.,2.5188738693,0.1598205001 H,0,-0.869740789,1.1527574306,-1.7830715501 H,0,-0.869740789,-1.1527574306,-1.7830715501 H,0,0.,-2.5188738693,0.1598205001 H,0,0.,-1.2494853993,2.2423456923 H,0,0.869740789,-1.1527574306,-1.7830715501 H,0,0.869740789,1.1527574306,-1.7830715501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4671 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5108 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0887 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5607 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5108 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0994 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0887 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3398 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3406 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3196 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3368 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.4847 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.4817 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.3062 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 108.3062 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.7996 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 109.7996 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 104.5718 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.4817 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.7996 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 109.7996 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.3062 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.3062 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 104.5718 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.1785 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 116.4847 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3368 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.3398 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.3196 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3406 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) 123.5667 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) -123.5667 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -56.4333 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,14) 56.4333 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.7777 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,13) -122.7777 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.7777 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) 114.4445 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) 122.7777 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,10) -114.4445 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) -123.5667 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 56.4333 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) 123.5667 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) -56.4333 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 0.733551 1.284937 2 6 0 0.000000 1.430308 0.140763 3 6 0 0.000000 0.780342 -1.223040 4 6 0 0.000000 -0.780342 -1.223040 5 6 0 0.000000 -1.430308 0.140763 6 6 0 0.000000 -0.733551 1.284937 7 1 0 0.000000 1.249485 2.242346 8 1 0 0.000000 2.518874 0.159821 9 1 0 -0.869741 1.152757 -1.783072 10 1 0 -0.869741 -1.152757 -1.783072 11 1 0 0.000000 -2.518874 0.159821 12 1 0 0.000000 -1.249485 2.242346 13 1 0 0.869741 -1.152757 -1.783072 14 1 0 0.869741 1.152757 -1.783072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339629 0.000000 3 C 2.508414 1.510767 0.000000 4 C 2.929474 2.597486 1.560683 0.000000 5 C 2.447738 2.860617 2.597486 1.510767 0.000000 6 C 1.467101 2.447738 2.929474 2.508414 1.339629 7 H 1.087575 2.109348 3.496998 4.016105 3.405575 8 H 2.110277 1.088732 2.221441 3.577307 3.949228 9 H 3.216343 2.129465 1.099444 2.192477 3.336138 10 H 3.705035 3.336138 2.192477 1.099444 2.129465 11 H 3.441533 3.949228 3.577307 2.221441 1.088732 12 H 2.202059 3.405575 4.016105 3.496998 2.109348 13 H 3.705035 3.336138 2.192477 1.099444 2.129465 14 H 3.216343 2.129465 1.099444 2.192477 3.336138 6 7 8 9 10 6 C 0.000000 7 H 2.202059 0.000000 8 H 3.441533 2.438905 0.000000 9 H 3.705035 4.119440 2.529338 0.000000 10 H 3.216343 4.767725 4.244073 2.305515 0.000000 11 H 2.110277 4.305513 5.037748 4.244073 2.529338 12 H 1.087575 2.498971 4.305513 4.767725 4.119440 13 H 3.216343 4.767725 4.244073 2.888113 1.739482 14 H 3.705035 4.119440 2.529338 1.739482 2.888113 11 12 13 14 11 H 0.000000 12 H 2.438905 0.000000 13 H 2.529338 4.119440 0.000000 14 H 4.244073 4.767725 2.305515 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 0.733551 1.282574 2 6 0 0.000000 1.430308 0.138400 3 6 0 0.000000 0.780342 -1.225403 4 6 0 0.000000 -0.780342 -1.225403 5 6 0 0.000000 -1.430308 0.138400 6 6 0 0.000000 -0.733551 1.282574 7 1 0 0.000000 1.249485 2.239983 8 1 0 0.000000 2.518874 0.157458 9 1 0 -0.869741 1.152757 -1.785434 10 1 0 -0.869741 -1.152757 -1.785434 11 1 0 0.000000 -2.518874 0.157458 12 1 0 0.000000 -1.249485 2.239983 13 1 0 0.869741 -1.152757 -1.785434 14 1 0 0.869741 1.152757 -1.785434 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0052621 4.9559339 2.5673942 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 14 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 14 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0796508822 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 39 14 14 39 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 39 14 14 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\Regioselectivity\reactants\KK_cyclo_DFT_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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=20386302. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.415885051 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 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. 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=20336924. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 8.80D-15 4.76D-09 XBig12= 7.96D+01 7.09D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.80D-15 4.76D-09 XBig12= 1.76D+01 1.46D+00. 21 vectors produced by pass 2 Test12= 8.80D-15 4.76D-09 XBig12= 1.01D+00 1.60D-01. 21 vectors produced by pass 3 Test12= 8.80D-15 4.76D-09 XBig12= 1.54D-02 1.75D-02. 21 vectors produced by pass 4 Test12= 8.80D-15 4.76D-09 XBig12= 9.02D-05 2.40D-03. 21 vectors produced by pass 5 Test12= 8.80D-15 4.76D-09 XBig12= 1.70D-07 5.55D-05. 7 vectors produced by pass 6 Test12= 8.80D-15 4.76D-09 XBig12= 2.21D-10 2.07D-06. 2 vectors produced by pass 7 Test12= 8.80D-15 4.76D-09 XBig12= 2.90D-13 6.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 135 with 21 vectors. Isotropic polarizability for W= 0.000000 57.75 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 (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A2) Virtual (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18744 -10.18727 -10.18048 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82541 -0.73616 -0.73510 -0.61667 Alpha occ. eigenvalues -- -0.58309 -0.49761 -0.46821 -0.44951 -0.41837 Alpha occ. eigenvalues -- -0.40741 -0.38130 -0.36211 -0.32713 -0.31683 Alpha occ. eigenvalues -- -0.30189 -0.20102 Alpha virt. eigenvalues -- -0.01514 0.09141 0.10789 0.12718 0.13233 Alpha virt. eigenvalues -- 0.14657 0.16626 0.16933 0.19669 0.23043 Alpha virt. eigenvalues -- 0.23480 0.25186 0.27232 0.34406 0.45224 Alpha virt. eigenvalues -- 0.48775 0.51848 0.53571 0.54077 0.58502 Alpha virt. eigenvalues -- 0.59456 0.61455 0.63033 0.63666 0.64461 Alpha virt. eigenvalues -- 0.66692 0.68674 0.70965 0.71280 0.76883 Alpha virt. eigenvalues -- 0.84880 0.85092 0.86169 0.87783 0.88189 Alpha virt. eigenvalues -- 0.91195 0.92530 0.93475 0.93838 0.95108 Alpha virt. eigenvalues -- 0.97222 1.07066 1.12599 1.18344 1.21311 Alpha virt. eigenvalues -- 1.27398 1.34113 1.46806 1.47628 1.50817 Alpha virt. eigenvalues -- 1.51656 1.69102 1.70341 1.81982 1.84316 Alpha virt. eigenvalues -- 1.87761 1.89316 1.90642 2.00463 2.00658 Alpha virt. eigenvalues -- 2.01303 2.11773 2.14835 2.20312 2.21610 Alpha virt. eigenvalues -- 2.23164 2.33556 2.35161 2.44273 2.49120 Alpha virt. eigenvalues -- 2.54542 2.59228 2.63789 2.66353 2.69058 Alpha virt. eigenvalues -- 2.72075 2.98111 3.22050 4.07853 4.16273 Alpha virt. eigenvalues -- 4.17522 4.34682 4.40339 4.66772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827006 0.677103 -0.023982 -0.032064 -0.030211 0.418844 2 C 0.677103 4.898920 0.371725 -0.026108 -0.029666 -0.030211 3 C -0.023982 0.371725 5.051550 0.340435 -0.026108 -0.032064 4 C -0.032064 -0.026108 0.340435 5.051550 0.371725 -0.023982 5 C -0.030211 -0.029666 -0.026108 0.371725 4.898920 0.677103 6 C 0.418844 -0.030211 -0.032064 -0.023982 0.677103 4.827006 7 H 0.362076 -0.051077 0.006709 -0.000127 0.006265 -0.049076 8 H -0.036248 0.359981 -0.054532 0.004238 0.000067 0.005726 9 H -0.001533 -0.033733 0.366605 -0.030775 0.001557 0.001409 10 H 0.001409 0.001557 -0.030775 0.366605 -0.033733 -0.001533 11 H 0.005726 0.000067 0.004238 -0.054532 0.359981 -0.036248 12 H -0.049076 0.006265 -0.000127 0.006709 -0.051077 0.362076 13 H 0.001409 0.001557 -0.030775 0.366605 -0.033733 -0.001533 14 H -0.001533 -0.033733 0.366605 -0.030775 0.001557 0.001409 7 8 9 10 11 12 1 C 0.362076 -0.036248 -0.001533 0.001409 0.005726 -0.049076 2 C -0.051077 0.359981 -0.033733 0.001557 0.000067 0.006265 3 C 0.006709 -0.054532 0.366605 -0.030775 0.004238 -0.000127 4 C -0.000127 0.004238 -0.030775 0.366605 -0.054532 0.006709 5 C 0.006265 0.000067 0.001557 -0.033733 0.359981 -0.051077 6 C -0.049076 0.005726 0.001409 -0.001533 -0.036248 0.362076 7 H 0.619931 -0.008817 -0.000179 0.000012 -0.000156 -0.005897 8 H -0.008817 0.608636 -0.000517 -0.000126 0.000008 -0.000156 9 H -0.000179 -0.000517 0.597692 -0.011773 -0.000126 0.000012 10 H 0.000012 -0.000126 -0.011773 0.597692 -0.000517 -0.000179 11 H -0.000156 0.000008 -0.000126 -0.000517 0.608636 -0.008817 12 H -0.005897 -0.000156 0.000012 -0.000179 -0.008817 0.619931 13 H 0.000012 -0.000126 0.004591 -0.042322 -0.000517 -0.000179 14 H -0.000179 -0.000517 -0.042322 0.004591 -0.000126 0.000012 13 14 1 C 0.001409 -0.001533 2 C 0.001557 -0.033733 3 C -0.030775 0.366605 4 C 0.366605 -0.030775 5 C -0.033733 0.001557 6 C -0.001533 0.001409 7 H 0.000012 -0.000179 8 H -0.000126 -0.000517 9 H 0.004591 -0.042322 10 H -0.042322 0.004591 11 H -0.000517 -0.000126 12 H -0.000179 0.000012 13 H 0.597692 -0.011773 14 H -0.011773 0.597692 Mulliken charges: 1 1 C -0.118926 2 C -0.112646 3 C -0.309501 4 C -0.309501 5 C -0.112646 6 C -0.118926 7 H 0.120504 8 H 0.122384 9 H 0.149093 10 H 0.149093 11 H 0.122384 12 H 0.120504 13 H 0.149093 14 H 0.149093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001577 2 C 0.009738 3 C -0.011315 4 C -0.011315 5 C 0.009738 6 C 0.001577 APT charges: 1 1 C 0.006790 2 C -0.011239 3 C 0.086366 4 C 0.086366 5 C -0.011238 6 C 0.006790 7 H -0.000117 8 H -0.010304 9 H -0.035748 10 H -0.035748 11 H -0.010304 12 H -0.000117 13 H -0.035748 14 H -0.035748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006673 2 C -0.021543 3 C 0.014870 4 C 0.014870 5 C -0.021543 6 C 0.006673 Electronic spatial extent (au): = 519.9613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5484 Tot= 0.5484 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5467 YY= -34.4932 ZZ= -34.1305 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8232 YY= 1.2302 ZZ= 1.5930 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0754 XYY= 0.0000 XXY= 0.0000 XXZ= -3.7730 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1067 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -53.1032 YYYY= -307.5840 ZZZZ= -320.5883 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.0475 XXZZ= -64.2181 YYZZ= -106.5879 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170796508822D+02 E-N=-9.739529646167D+02 KE= 2.310630469124D+02 Symmetry A1 KE= 1.136417767375D+02 Symmetry A2 KE= 4.462229709150D+00 Symmetry B1 KE= 3.795728819360D+00 Symmetry B2 KE= 1.091633116464D+02 Exact polarizability: 33.032 0.000 70.236 0.000 0.000 69.987 Approx polarizability: 48.422 0.000 105.398 0.000 0.000 105.752 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 --- -156.7731 -5.4835 -0.0007 0.0004 0.0004 3.1374 Low frequencies --- 21.4913 293.4717 479.1717 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8646665 1.0548684 0.4637428 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 -- -156.7483 293.4705 479.1703 Red. masses -- 1.6707 2.3099 2.1400 Frc consts -- 0.0242 0.1172 0.2895 IR Inten -- 0.0000 0.1143 0.0000 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 0.18 0.00 0.00 2 6 0.07 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 3 6 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 4 6 0.14 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 5 6 -0.07 0.00 0.00 0.20 0.00 0.00 0.14 0.00 0.00 6 6 -0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 7 1 0.16 0.00 0.00 -0.13 0.00 0.00 0.56 0.00 0.00 8 1 0.15 0.00 0.00 0.46 0.00 0.00 0.06 0.00 0.00 9 1 -0.36 -0.15 0.24 -0.22 -0.03 0.24 0.12 -0.01 -0.23 10 1 0.36 -0.15 -0.24 -0.22 0.03 0.24 -0.12 -0.01 0.23 11 1 -0.15 0.00 0.00 0.46 0.00 0.00 -0.06 0.00 0.00 12 1 -0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 0.00 0.00 13 1 0.36 0.15 0.24 -0.22 -0.03 -0.24 -0.12 0.01 -0.23 14 1 -0.36 0.15 -0.24 -0.22 0.03 -0.24 0.12 0.01 0.23 4 5 6 B2 A1 B1 Frequencies -- 524.5923 584.5739 654.2256 Red. masses -- 5.6810 6.4614 1.0749 Frc consts -- 0.9211 1.3009 0.2711 IR Inten -- 2.8390 0.3278 54.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.21 0.00 0.04 -0.23 0.03 0.00 0.00 2 6 0.00 0.05 0.16 0.00 0.38 0.01 0.03 0.00 0.00 3 6 0.00 -0.23 0.22 0.00 0.07 0.21 0.03 0.00 0.00 4 6 0.00 -0.23 -0.22 0.00 -0.07 0.21 0.03 0.00 0.00 5 6 0.00 0.05 -0.16 0.00 -0.38 0.01 0.03 0.00 0.00 6 6 0.00 0.20 -0.21 0.00 -0.04 -0.23 0.03 0.00 0.00 7 1 0.00 0.04 0.30 0.00 -0.26 -0.07 -0.41 0.00 0.00 8 1 0.00 0.06 -0.17 0.00 0.38 0.07 -0.46 0.00 0.00 9 1 0.02 -0.15 0.24 0.01 -0.08 0.09 -0.13 -0.07 0.19 10 1 -0.02 -0.15 -0.24 0.01 0.08 0.09 -0.13 0.07 0.19 11 1 0.00 0.06 0.17 0.00 -0.38 0.07 -0.46 0.00 0.00 12 1 0.00 0.04 -0.30 0.00 0.26 -0.07 -0.41 0.00 0.00 13 1 0.02 -0.15 -0.24 -0.01 0.08 0.09 -0.13 -0.07 -0.19 14 1 -0.02 -0.15 0.24 -0.01 -0.08 0.09 -0.13 0.07 -0.19 7 8 9 A2 A1 B1 Frequencies -- 785.7574 830.9005 840.7900 Red. masses -- 1.4813 4.2832 1.3521 Frc consts -- 0.5388 1.7423 0.5631 IR Inten -- 0.0000 0.8597 4.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 0.02 0.11 -0.01 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.15 0.12 -0.08 0.00 0.00 3 6 0.04 0.00 0.00 0.00 0.21 -0.24 0.09 0.00 0.00 4 6 -0.04 0.00 0.00 0.00 -0.21 -0.24 0.09 0.00 0.00 5 6 -0.02 0.00 0.00 0.00 -0.15 0.12 -0.08 0.00 0.00 6 6 -0.14 0.00 0.00 0.00 -0.02 0.11 -0.01 0.00 0.00 7 1 -0.27 0.00 0.00 0.00 -0.04 0.16 0.26 0.00 0.00 8 1 -0.61 0.00 0.00 0.00 0.15 0.35 0.14 0.00 0.00 9 1 -0.03 0.00 0.11 -0.02 0.22 -0.20 -0.19 -0.34 0.22 10 1 0.03 0.00 -0.11 -0.02 -0.22 -0.20 -0.19 0.34 0.22 11 1 0.61 0.00 0.00 0.00 -0.15 0.35 0.14 0.00 0.00 12 1 0.27 0.00 0.00 0.00 0.04 0.16 0.26 0.00 0.00 13 1 0.03 0.00 0.11 0.02 -0.22 -0.20 -0.19 -0.34 -0.22 14 1 -0.03 0.00 -0.11 0.02 0.22 -0.20 -0.19 0.34 -0.22 10 11 12 B2 A1 B2 Frequencies -- 922.2920 965.3509 972.5749 Red. masses -- 2.2381 2.9065 6.0922 Frc consts -- 1.1217 1.5958 3.3952 IR Inten -- 10.7894 0.7110 4.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.22 0.12 0.00 0.15 0.28 2 6 0.00 0.15 0.09 0.00 0.11 -0.05 0.00 -0.25 0.02 3 6 0.00 -0.05 -0.14 0.00 -0.10 -0.03 0.00 0.10 -0.25 4 6 0.00 -0.05 0.14 0.00 0.10 -0.03 0.00 0.10 0.25 5 6 0.00 0.15 -0.09 0.00 -0.11 -0.05 0.00 -0.25 -0.02 6 6 0.00 -0.04 -0.04 0.00 -0.22 0.12 0.00 0.15 -0.28 7 1 0.00 -0.25 0.16 0.00 0.37 0.05 0.00 0.08 0.31 8 1 0.00 0.15 0.24 0.00 0.12 -0.45 0.00 -0.24 -0.09 9 1 -0.01 -0.27 -0.26 0.01 -0.14 -0.07 -0.03 0.11 -0.19 10 1 0.01 -0.27 0.26 0.01 0.14 -0.07 0.03 0.11 0.19 11 1 0.00 0.15 -0.24 0.00 -0.12 -0.45 0.00 -0.24 0.09 12 1 0.00 -0.25 -0.16 0.00 -0.37 0.05 0.00 0.08 -0.31 13 1 -0.01 -0.27 0.26 -0.01 0.14 -0.07 -0.03 0.11 0.19 14 1 0.01 -0.27 -0.26 -0.01 -0.14 -0.07 0.03 0.11 -0.19 13 14 15 B1 A2 A2 Frequencies -- 982.6844 996.6630 1040.9451 Red. masses -- 1.2392 1.2140 1.9529 Frc consts -- 0.7051 0.7105 1.2468 IR Inten -- 0.3605 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 2 6 -0.07 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.00 0.00 0.17 0.00 0.00 4 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 0.00 0.00 5 6 -0.07 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 6 6 0.08 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 7 1 -0.52 0.00 0.00 0.57 0.00 0.00 0.09 0.00 0.00 8 1 0.47 0.00 0.00 -0.40 0.00 0.00 0.26 0.00 0.00 9 1 -0.01 -0.03 -0.02 -0.02 0.00 0.07 -0.14 -0.10 0.40 10 1 -0.01 0.03 -0.02 0.02 0.00 -0.07 0.14 -0.10 -0.40 11 1 0.47 0.00 0.00 0.40 0.00 0.00 -0.26 0.00 0.00 12 1 -0.52 0.00 0.00 -0.57 0.00 0.00 -0.09 0.00 0.00 13 1 -0.01 -0.03 0.02 0.02 0.00 0.07 0.14 0.10 0.40 14 1 -0.01 0.03 0.02 -0.02 0.00 -0.07 -0.14 0.10 -0.40 16 17 18 A1 A1 B2 Frequencies -- 1097.0026 1205.5320 1221.2889 Red. masses -- 1.9612 1.0178 1.0920 Frc consts -- 1.3906 0.8715 0.9596 IR Inten -- 2.1123 0.5538 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.01 2 6 0.00 -0.05 -0.06 0.00 0.00 0.00 0.00 0.03 -0.04 3 6 0.00 0.16 0.07 0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.00 -0.16 0.07 0.00 0.01 0.01 0.00 0.01 0.01 5 6 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 0.03 0.04 6 6 0.00 -0.07 -0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 7 1 0.00 0.42 -0.20 0.00 0.39 -0.22 0.00 -0.38 0.21 8 1 0.00 -0.05 -0.12 0.00 -0.01 0.45 0.00 0.05 -0.54 9 1 -0.01 0.29 0.16 0.00 -0.19 -0.11 0.00 0.07 0.02 10 1 -0.01 -0.29 0.16 0.00 0.19 -0.11 0.00 0.07 -0.02 11 1 0.00 0.05 -0.12 0.00 0.01 0.45 0.00 0.05 0.54 12 1 0.00 -0.42 -0.20 0.00 -0.39 -0.22 0.00 -0.38 -0.21 13 1 0.01 -0.29 0.16 0.00 0.19 -0.11 0.00 0.07 -0.02 14 1 0.01 0.29 0.16 0.00 -0.19 -0.11 0.00 0.07 0.02 19 20 21 B1 A2 A1 Frequencies -- 1239.4072 1300.9577 1368.8438 Red. masses -- 1.1088 1.0804 1.6450 Frc consts -- 1.0036 1.0774 1.8160 IR Inten -- 2.3556 0.0000 0.0239 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 -0.05 0.00 0.00 -0.03 0.00 0.00 0.00 -0.04 -0.06 3 6 0.04 0.00 0.00 -0.05 0.00 0.00 0.00 0.13 0.06 4 6 0.04 0.00 0.00 0.05 0.00 0.00 0.00 -0.13 0.06 5 6 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 0.04 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 7 1 0.07 0.00 0.00 0.03 0.00 0.00 0.00 -0.18 0.14 8 1 0.07 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 -0.15 9 1 0.00 0.38 0.31 0.02 0.46 0.19 0.02 -0.34 -0.28 10 1 0.00 -0.38 0.31 -0.02 0.46 -0.19 0.02 0.34 -0.28 11 1 0.07 0.00 0.00 -0.02 0.00 0.00 0.00 0.04 -0.15 12 1 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.18 0.14 13 1 0.00 0.38 -0.31 -0.02 -0.46 0.19 -0.02 0.34 -0.28 14 1 0.00 -0.38 -0.31 0.02 -0.46 -0.19 -0.02 -0.34 -0.28 22 23 24 B2 B2 A1 Frequencies -- 1377.6113 1417.1039 1462.7438 Red. masses -- 1.3121 1.5895 1.6553 Frc consts -- 1.4671 1.8807 2.0867 IR Inten -- 1.1638 0.9026 0.0367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 0.00 0.06 -0.01 0.00 0.14 0.00 2 6 0.00 -0.01 0.04 0.00 -0.04 -0.09 0.00 -0.04 -0.09 3 6 0.00 0.08 0.06 0.00 0.05 0.10 0.00 -0.01 0.01 4 6 0.00 0.08 -0.06 0.00 0.05 -0.10 0.00 0.01 0.01 5 6 0.00 -0.01 -0.04 0.00 -0.04 0.09 0.00 0.04 -0.09 6 6 0.00 -0.04 -0.03 0.00 0.06 0.01 0.00 -0.14 0.00 7 1 0.00 0.27 -0.14 0.00 -0.41 0.24 0.00 -0.35 0.27 8 1 0.00 -0.01 -0.34 0.00 -0.06 0.31 0.00 -0.04 0.50 9 1 0.01 -0.31 -0.21 0.05 -0.21 -0.16 -0.02 0.05 0.10 10 1 -0.01 -0.31 0.21 -0.05 -0.21 0.16 -0.02 -0.05 0.10 11 1 0.00 -0.01 0.34 0.00 -0.06 -0.31 0.00 0.04 0.50 12 1 0.00 0.27 0.14 0.00 -0.41 -0.24 0.00 0.35 0.27 13 1 0.01 -0.31 0.21 0.05 -0.21 0.16 0.02 -0.05 0.10 14 1 -0.01 -0.31 -0.21 -0.05 -0.21 -0.16 0.02 0.05 0.10 25 26 27 B2 A1 A1 Frequencies -- 1503.0574 1526.7020 1687.6772 Red. masses -- 1.0786 1.0980 6.7218 Frc consts -- 1.4357 1.5079 11.2801 IR Inten -- 0.4674 4.2619 4.1670 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.27 -0.24 2 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.16 0.32 3 6 0.00 -0.04 0.03 0.00 -0.04 0.05 0.00 0.03 -0.02 4 6 0.00 -0.04 -0.03 0.00 0.04 0.05 0.00 -0.03 -0.02 5 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.16 0.32 6 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.27 -0.24 7 1 0.00 0.05 -0.02 0.00 -0.01 0.01 0.00 -0.15 -0.06 8 1 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.18 -0.24 9 1 0.31 0.24 -0.31 0.32 0.24 -0.30 0.08 -0.09 -0.22 10 1 -0.31 0.24 0.31 0.32 -0.24 -0.30 0.08 0.09 -0.22 11 1 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.18 -0.24 12 1 0.00 0.05 0.02 0.00 0.01 0.01 0.00 0.15 -0.06 13 1 0.31 0.24 0.31 -0.32 -0.24 -0.30 -0.08 0.09 -0.22 14 1 -0.31 0.24 -0.31 -0.32 0.24 -0.30 -0.08 -0.09 -0.22 28 29 30 B2 B2 A2 Frequencies -- 1743.8075 3011.8719 3022.9547 Red. masses -- 5.4748 1.0606 1.1033 Frc consts -- 9.8089 5.6684 5.9401 IR Inten -- 1.1732 30.9267 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.04 0.00 0.03 -0.04 0.07 0.00 0.00 4 6 0.00 0.00 -0.04 0.00 0.03 0.04 -0.07 0.00 0.00 5 6 0.00 0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.16 0.26 0.00 0.02 0.00 0.00 0.00 0.00 9 1 -0.06 -0.01 0.12 0.41 -0.16 0.24 -0.39 0.17 -0.26 10 1 0.06 -0.01 -0.12 -0.41 -0.16 -0.24 0.39 0.17 0.26 11 1 0.00 0.16 -0.26 0.00 0.02 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.01 -0.12 0.41 -0.16 -0.24 0.39 -0.17 -0.26 14 1 0.06 -0.01 0.12 -0.41 -0.16 0.24 -0.39 -0.17 0.26 31 32 33 A1 B1 B2 Frequencies -- 3027.6175 3049.4655 3161.8650 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7289 6.0359 6.3840 IR Inten -- 52.6626 53.0114 6.3585 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 0.00 0.00 0.00 0.00 0.00 -0.20 -0.38 8 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.56 0.01 9 1 0.41 -0.16 0.24 -0.39 0.16 -0.26 -0.01 0.00 -0.01 10 1 0.41 0.16 0.24 -0.39 -0.16 -0.26 0.01 0.00 0.01 11 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.56 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.38 13 1 -0.41 0.16 0.24 -0.39 0.16 0.26 -0.01 0.00 0.01 14 1 -0.41 -0.16 0.24 -0.39 -0.16 0.26 0.01 0.00 -0.01 34 35 36 A1 B2 A1 Frequencies -- 3166.0753 3183.7196 3196.3407 Red. masses -- 1.0861 1.0955 1.0976 Frc consts -- 6.4142 6.5424 6.6071 IR Inten -- 3.2112 58.5213 28.0097 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 0.03 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 -0.03 0.05 7 1 0.00 -0.14 -0.26 0.00 0.26 0.49 0.00 -0.31 -0.56 8 1 0.00 0.64 0.01 0.00 0.43 0.01 0.00 -0.29 0.00 9 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.01 -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 0.43 -0.01 0.00 0.29 0.00 12 1 0.00 0.14 -0.26 0.00 0.26 -0.49 0.00 0.31 -0.56 13 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.01 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 -- 360.56877 364.15765 702.94668 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) 0.24021 0.23785 0.12322 Rotational constants (GHZ): 5.00526 4.95593 2.56739 1 imaginary frequencies ignored. Zero-point vibrational energy 322068.4 (Joules/Mol) 76.97620 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 422.24 689.42 754.77 841.07 941.28 (Kelvin) 1130.53 1195.48 1209.71 1326.97 1388.92 1399.32 1413.86 1433.97 1497.69 1578.34 1734.49 1757.16 1783.23 1871.79 1969.46 1982.07 2038.89 2104.56 2162.56 2196.58 2428.19 2508.95 4333.41 4349.35 4356.06 4387.50 4549.21 4555.27 4580.66 4598.82 Zero-point correction= 0.122669 (Hartree/Particle) Thermal correction to Energy= 0.127264 Thermal correction to Enthalpy= 0.128208 Thermal correction to Gibbs Free Energy= 0.095513 Sum of electronic and zero-point Energies= -233.293216 Sum of electronic and thermal Energies= -233.288621 Sum of electronic and thermal Enthalpies= -233.287677 Sum of electronic and thermal Free Energies= -233.320372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.859 18.025 68.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.649 Vibrational 78.082 12.064 5.107 Vibration 1 0.688 1.686 1.454 Vibration 2 0.836 1.296 0.712 Vibration 3 0.880 1.196 0.599 Vibration 4 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.116666D-43 -43.933054 -101.159596 Total V=0 0.309617D+13 12.490825 28.761188 Vib (Bot) 0.761955D-56 -56.118070 -129.216633 Vib (Bot) 1 0.650388D+00 -0.186827 -0.430186 Vib (Bot) 2 0.349282D+00 -0.456824 -1.051875 Vib (Bot) 3 0.306396D+00 -0.513716 -1.182876 Vib (Bot) 4 0.259477D+00 -0.585901 -1.349087 Vib (V=0) 0.202213D+01 0.305809 0.704152 Vib (V=0) 1 0.132037D+01 0.120695 0.277911 Vib (V=0) 2 0.110992D+01 0.045290 0.104285 Vib (V=0) 3 0.108641D+01 0.035994 0.082880 Vib (V=0) 4 0.106332D+01 0.026664 0.061395 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.543771D+05 4.735416 10.903699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000029307 0.000050298 2 6 0.000000000 0.000016018 -0.000043504 3 6 0.000000000 0.000065101 -0.000043134 4 6 0.000000000 -0.000065101 -0.000043134 5 6 0.000000000 -0.000016018 -0.000043504 6 6 0.000000000 0.000029307 0.000050298 7 1 0.000000000 0.000017155 -0.000026107 8 1 0.000000000 -0.000018274 0.000019927 9 1 0.000004886 -0.000018097 0.000021260 10 1 0.000004886 0.000018097 0.000021260 11 1 0.000000000 0.000018274 0.000019927 12 1 0.000000000 -0.000017155 -0.000026107 13 1 -0.000004886 0.000018097 0.000021260 14 1 -0.000004886 -0.000018097 0.000021260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065101 RMS 0.000026682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031621 RMS 0.000012560 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 --- -0.00150 0.00711 0.01138 0.01741 0.01761 Eigenvalues --- 0.02544 0.02565 0.03733 0.04163 0.04387 Eigenvalues --- 0.04825 0.08264 0.08485 0.10455 0.11169 Eigenvalues --- 0.11281 0.11330 0.12585 0.12596 0.17663 Eigenvalues --- 0.17859 0.20982 0.25873 0.27023 0.29204 Eigenvalues --- 0.31793 0.32272 0.33143 0.33507 0.33797 Eigenvalues --- 0.35591 0.35591 0.35917 0.35921 0.58139 Eigenvalues --- 0.58797 Eigenvalue 1 is -1.50D-03 should be greater than 0.000000 Eigenvector: D22 D19 D23 D20 D16 1 0.26666 0.26666 0.26666 0.26666 0.26416 D21 D17 D18 D15 D24 1 0.26416 0.26416 0.26416 0.26166 -0.18962 Angle between quadratic step and forces= 31.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.22D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53153 0.00002 0.00000 0.00006 0.00006 2.53159 R2 2.77242 -0.00001 0.00000 -0.00007 -0.00007 2.77235 R3 2.05522 -0.00001 0.00000 -0.00004 -0.00004 2.05517 R4 2.85494 0.00000 0.00000 -0.00002 -0.00002 2.85491 R5 2.05741 -0.00002 0.00000 -0.00005 -0.00005 2.05736 R6 2.94926 0.00002 0.00000 0.00017 0.00017 2.94944 R7 2.07765 -0.00002 0.00000 -0.00008 -0.00008 2.07757 R8 2.07765 -0.00002 0.00000 -0.00008 -0.00008 2.07757 R9 2.85494 0.00000 0.00000 -0.00002 -0.00002 2.85491 R10 2.07765 -0.00002 0.00000 -0.00008 -0.00008 2.07757 R11 2.07765 -0.00002 0.00000 -0.00008 -0.00008 2.07757 R12 2.53153 0.00002 0.00000 0.00006 0.00006 2.53159 R13 2.05741 -0.00002 0.00000 -0.00005 -0.00005 2.05736 R14 2.05522 -0.00001 0.00000 -0.00004 -0.00004 2.05517 A1 2.11778 -0.00001 0.00000 -0.00004 -0.00004 2.11774 A2 2.10034 -0.00002 0.00000 -0.00025 -0.00025 2.10009 A3 2.06507 0.00003 0.00000 0.00029 0.00029 2.06536 A4 2.14987 0.00001 0.00000 0.00011 0.00011 2.14998 A5 2.10027 -0.00003 0.00000 -0.00024 -0.00024 2.10003 A6 2.03304 0.00001 0.00000 0.00013 0.00013 2.03318 A7 2.01554 -0.00001 0.00000 -0.00007 -0.00007 2.01547 A8 1.89030 0.00000 0.00000 0.00001 0.00001 1.89031 A9 1.89030 0.00000 0.00000 0.00001 0.00001 1.89031 A10 1.91636 0.00000 0.00000 -0.00008 -0.00008 1.91628 A11 1.91636 0.00000 0.00000 -0.00008 -0.00008 1.91628 A12 1.82512 0.00001 0.00000 0.00026 0.00026 1.82538 A13 2.01554 -0.00001 0.00000 -0.00007 -0.00007 2.01547 A14 1.91636 0.00000 0.00000 -0.00008 -0.00008 1.91628 A15 1.91636 0.00000 0.00000 -0.00008 -0.00008 1.91628 A16 1.89030 0.00000 0.00000 0.00001 0.00001 1.89031 A17 1.89030 0.00000 0.00000 0.00001 0.00001 1.89031 A18 1.82512 0.00001 0.00000 0.00026 0.00026 1.82538 A19 2.14987 0.00001 0.00000 0.00011 0.00011 2.14998 A20 2.03304 0.00001 0.00000 0.00013 0.00013 2.03318 A21 2.10027 -0.00003 0.00000 -0.00024 -0.00024 2.10003 A22 2.11778 -0.00001 0.00000 -0.00004 -0.00004 2.11774 A23 2.06507 0.00003 0.00000 0.00029 0.00029 2.06536 A24 2.10034 -0.00002 0.00000 -0.00025 -0.00025 2.10009 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 2.15665 -0.00001 0.00000 -0.00015 -0.00015 2.15649 D11 -2.15665 0.00001 0.00000 0.00015 0.00015 -2.15649 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.98495 -0.00001 0.00000 -0.00015 -0.00015 -0.98510 D14 0.98495 0.00001 0.00000 0.00015 0.00015 0.98510 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 2.14288 0.00000 0.00000 -0.00011 -0.00011 2.14277 D17 -2.14288 0.00000 0.00000 0.00011 0.00011 -2.14277 D18 -2.14288 0.00000 0.00000 0.00011 0.00011 -2.14277 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.99743 0.00001 0.00000 0.00021 0.00021 1.99765 D21 2.14288 0.00000 0.00000 -0.00011 -0.00011 2.14277 D22 -1.99743 -0.00001 0.00000 -0.00021 -0.00021 -1.99765 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 -2.15665 0.00001 0.00000 0.00015 0.00015 -2.15649 D27 0.98495 0.00001 0.00000 0.00015 0.00015 0.98510 D28 2.15665 -0.00001 0.00000 -0.00015 -0.00015 2.15649 D29 -0.98495 -0.00001 0.00000 -0.00015 -0.00015 -0.98510 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 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.572595D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4671 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5108 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0887 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5607 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5108 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0994 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0994 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0887 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.3398 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3406 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.3196 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.3368 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.4847 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.4817 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.3062 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.3062 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.7996 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.7996 -DE/DX = 0.0 ! ! A12 A(9,3,14) 104.5718 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.4817 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.7996 -DE/DX = 0.0 ! ! A15 A(3,4,13) 109.7996 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.3062 -DE/DX = 0.0 ! ! A17 A(5,4,13) 108.3062 -DE/DX = 0.0 ! ! A18 A(10,4,13) 104.5718 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.1785 -DE/DX = 0.0 ! ! A20 A(4,5,11) 116.4847 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3368 -DE/DX = 0.0 ! ! A22 A(1,6,5) 121.3398 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.3196 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3406 -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) 123.5667 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) -123.5667 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -56.4333 -DE/DX = 0.0 ! ! D14 D(8,2,3,14) 56.4333 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.7777 -DE/DX = 0.0 ! ! D17 D(2,3,4,13) -122.7777 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.7777 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) 114.4445 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) 122.7777 -DE/DX = 0.0 ! ! D22 D(14,3,4,10) -114.4445 -DE/DX = 0.0 ! ! 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) -123.5667 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 56.4333 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) 123.5667 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) -56.4333 -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|RB3LYP|6-31G(d)|C6H8|KK2311|05-D ec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d) Freq||KK_cyclo_DFT_freq||0,1|C,0.,0.7335506025,1.2849372884|C,0., 1.4303082561,0.1407628518|C,0.,0.7803415119,-1.2230402238|C,0.,-0.7803 415119,-1.2230402238|C,0.,-1.4303082561,0.1407628518|C,0.,-0.733550602 5,1.2849372884|H,0.,1.2494853993,2.2423456923|H,0.,2.5188738693,0.1598 205001|H,-0.869740789,1.1527574306,-1.7830715501|H,-0.869740789,-1.152 7574306,-1.7830715501|H,0.,-2.5188738693,0.1598205001|H,0.,-1.24948539 93,2.2423456923|H,0.869740789,-1.1527574306,-1.7830715501|H,0.86974078 9,1.1527574306,-1.7830715501||Version=EM64W-G09RevD.01|State=1-A1|HF=- 233.4158851|RMSD=2.054e-009|RMSF=2.668e-005|ZeroPoint=0.1226694|Therma l=0.1272637|Dipole=0.,0.,-0.2157402|DipoleDeriv=-0.1228284,0.,0.,0.,0. 1330473,0.0772438,0.,0.2666088,0.0101517,-0.1872355,0.,0.,0.,-0.008578 4,0.0312084,0.,-0.0606026,0.1620984,0.2153164,0.,0.,0.,0.0216957,-0.03 67288,0.,-0.0218101,0.0220847,0.2153164,0.,0.,0.,0.0216957,0.0367288,0 .,0.0218101,0.0220847,-0.1872355,0.,0.,0.,-0.0085784,-0.0312084,0.,0.0 606026,0.1620984,-0.1228284,0.,0.,0.,0.1330473,-0.0772438,0.,-0.266608 8,0.0101517,0.1210565,0.,0.,0.,-0.0137749,-0.0743947,0.,-0.0856434,-0. 107634,0.1059147,0.,0.,0.,-0.1531298,-0.0192399,0.,-0.014213,0.0163023 ,-0.0661118,0.0776692,-0.1095399,0.0507672,0.01037,0.0069215,-0.076825 ,0.0690288,-0.0515015,-0.0661118,-0.0776692,-0.1095399,-0.0507672,0.01 037,-0.0069215,-0.076825,-0.0690289,-0.0515015,0.1059147,0.,0.,0.,-0.1 531298,0.0192399,0.,0.014213,0.0163023,0.1210565,0.,0.,0.,-0.0137749,0 .0743947,0.,0.0856434,-0.107634,-0.0661118,0.0776692,0.1095399,0.05076 72,0.01037,-0.0069215,0.076825,-0.0690289,-0.0515016,-0.0661118,-0.077 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NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 05 15:14:19 2013.