Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1504. 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 10-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- optfreq_chair_TS_guess_(B) -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41188 0.25229 -0.84771 H 2.3371 -0.27622 -0.72806 H 1.43861 1.32269 -0.7642 C 0.22269 -0.41833 -1.10102 H 0.2565 -1.49094 -1.17432 C -1.00726 0.20462 -1.26595 H -1.89804 -0.35968 -1.46026 H -1.10139 1.27263 -1.20333 C -1.41188 -0.25229 0.84771 H -2.3371 0.27622 0.72806 H -1.43861 -1.32269 0.7642 C -0.22269 0.41833 1.10102 H -0.2565 1.49094 1.17432 C 1.00726 -0.20462 1.26595 H 1.89804 0.35968 1.46026 H 1.10139 -1.27263 1.20333 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.39D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.3208 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,10) 2.3208 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.0839 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 97.8664 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 85.2652 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 78.8666 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 87.4567 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 84.9527 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 97.7238 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 80.9139 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 87.0839 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 97.8664 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 85.2652 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(7,10,9) 78.8666 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 87.4567 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 84.9527 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 97.7238 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 80.9139 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 73.1298 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -106.8702 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) -24.2224 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -83.6608 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 96.3392 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -177.1352 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 61.0098 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -56.0661 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 65.5382 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -56.3168 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -173.3926 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -55.2658 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -177.1208 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 65.8034 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) 58.3653 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) -97.4887 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 82.5113 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,10) 108.0315 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,10) -71.9685 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) 24.1252 calculate D2E/DX2 analytically ! ! D29 D(4,6,9,10) 177.1352 calculate D2E/DX2 analytically ! ! D30 D(4,6,9,11) -65.5382 calculate D2E/DX2 analytically ! ! D31 D(4,6,9,12) 55.2658 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) -61.0098 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 56.3168 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) 177.1208 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 56.0661 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 173.3926 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,12) -65.8034 calculate D2E/DX2 analytically ! ! D38 D(6,7,10,9) -58.3653 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,7) 24.2224 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) -73.1298 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,7) 106.8702 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,13) 83.6608 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,14) -96.3392 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -180.0 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,1) 97.4887 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,1) -82.5113 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -180.0 calculate D2E/DX2 analytically ! ! D54 D(1,14,15,2) -24.1252 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,2) -108.0315 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,2) 71.9685 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411882 0.252287 -0.847706 2 1 0 2.337101 -0.276224 -0.728063 3 1 0 1.438609 1.322685 -0.764198 4 6 0 0.222695 -0.418333 -1.101022 5 1 0 0.256502 -1.490945 -1.174316 6 6 0 -1.007265 0.204618 -1.265945 7 1 0 -1.898039 -0.359678 -1.460263 8 1 0 -1.101391 1.272634 -1.203330 9 6 0 -1.411882 -0.252287 0.847706 10 1 0 -2.337101 0.276224 0.728063 11 1 0 -1.438609 -1.322685 0.764198 12 6 0 -0.222695 0.418333 1.101022 13 1 0 -0.256502 1.490945 1.174316 14 6 0 1.007265 -0.204618 1.265945 15 1 0 1.898039 0.359678 1.460263 16 1 0 1.101391 -1.272634 1.203330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455497 3.421302 2.735712 1.388549 2.116704 7 H 3.421302 4.298778 3.801062 2.151745 2.450220 8 H 2.735712 3.801062 2.578166 2.150126 3.079300 9 C 3.332066 4.066755 3.633741 2.548913 2.899372 10 H 4.066755 4.926831 4.192601 3.221881 3.669974 11 H 3.633741 4.192601 4.196708 2.656469 2.580610 12 C 2.548913 3.221881 2.656469 2.397370 3.008677 13 H 2.899372 3.669974 2.580610 3.008677 3.830263 14 C 2.200000 2.397845 2.576857 2.502750 2.858873 15 H 2.361060 2.320758 2.467121 3.157889 3.613925 16 H 2.574595 2.500018 3.274228 2.609977 2.532726 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.200000 2.361060 2.574595 0.000000 10 H 2.397845 2.320758 2.500018 1.072226 0.000000 11 H 2.576857 2.467121 3.274228 1.073983 1.834422 12 C 2.502750 3.157889 2.609977 1.388549 2.151745 13 H 2.858873 3.613925 2.532726 2.116704 2.450220 14 C 3.261329 3.987109 3.567355 2.455497 3.421302 15 H 3.987109 4.843258 4.113976 3.421302 4.298778 16 H 3.567355 4.113976 4.137954 2.735712 3.801062 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 3.801062 2.151745 2.450220 1.072226 0.000000 16 H 2.578166 2.150126 3.079300 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411882 0.252287 -0.847706 2 1 0 2.337101 -0.276224 -0.728063 3 1 0 1.438609 1.322685 -0.764198 4 6 0 0.222695 -0.418333 -1.101022 5 1 0 0.256502 -1.490945 -1.174316 6 6 0 -1.007265 0.204618 -1.265945 7 1 0 -1.898039 -0.359678 -1.460263 8 1 0 -1.101391 1.272634 -1.203330 9 6 0 -1.411882 -0.252287 0.847706 10 1 0 -2.337101 0.276224 0.728063 11 1 0 -1.438609 -1.322685 0.764198 12 6 0 -0.222695 0.418333 1.101022 13 1 0 -0.256502 1.490945 1.174316 14 6 0 1.007265 -0.204618 1.265945 15 1 0 1.898039 0.359678 1.460263 16 1 0 1.101391 -1.272634 1.203330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332347 4.2738212 2.5852581 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.4827846377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.545245931 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0012 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.62D-02 8.25D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.00D-03 1.90D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.90D-05 1.41D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.56D-07 1.22D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.88D-09 1.39D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.71D-11 1.17D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.17D-13 9.56D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.29D-15 7.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17247 -11.17220 -11.16837 -11.16823 -11.15344 Alpha occ. eigenvalues -- -11.15283 -1.10722 -1.02242 -0.95600 -0.87037 Alpha occ. eigenvalues -- -0.76256 -0.76142 -0.65065 -0.63623 -0.61512 Alpha occ. eigenvalues -- -0.58443 -0.54569 -0.51369 -0.51026 -0.49563 Alpha occ. eigenvalues -- -0.49562 -0.28149 -0.26989 Alpha virt. eigenvalues -- 0.13343 0.19916 0.26433 0.26776 0.27420 Alpha virt. eigenvalues -- 0.29855 0.32338 0.33633 0.37119 0.37445 Alpha virt. eigenvalues -- 0.38146 0.38214 0.43488 0.52712 0.55424 Alpha virt. eigenvalues -- 0.57034 0.62040 0.88407 0.88453 0.91895 Alpha virt. eigenvalues -- 0.94728 0.96129 1.01132 1.04122 1.06529 Alpha virt. eigenvalues -- 1.06607 1.08938 1.10980 1.14881 1.18327 Alpha virt. eigenvalues -- 1.22546 1.29431 1.29986 1.33008 1.35094 Alpha virt. eigenvalues -- 1.35145 1.38241 1.41748 1.42159 1.42753 Alpha virt. eigenvalues -- 1.48082 1.55314 1.58795 1.65872 1.74948 Alpha virt. eigenvalues -- 1.83126 1.83748 2.11526 2.22615 2.30041 Alpha virt. eigenvalues -- 2.66168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360730 0.392821 0.397555 0.474089 -0.038731 -0.094228 2 H 0.392821 0.451456 -0.020410 -0.046061 -0.001337 0.002432 3 H 0.397555 -0.020410 0.461017 -0.051275 0.001848 0.001804 4 C 0.474089 -0.046061 -0.051275 5.420967 0.405496 0.476674 5 H -0.038731 -0.001337 0.001848 0.405496 0.450673 -0.038314 6 C -0.094228 0.002432 0.001804 0.476674 -0.038314 5.376150 7 H 0.002433 -0.000044 0.000010 -0.046022 -0.001350 0.393685 8 H 0.001750 0.000011 0.001405 -0.051665 0.001857 0.398573 9 C -0.015038 0.000053 0.000386 -0.073385 0.000673 0.033921 10 H 0.000053 0.000000 -0.000001 0.000689 0.000025 -0.007958 11 H 0.000386 -0.000001 0.000004 -0.001448 0.000647 -0.009236 12 C -0.073385 0.000689 -0.001448 -0.173968 0.000997 -0.082250 13 H 0.000673 0.000025 0.000647 0.000997 0.000019 0.000603 14 C 0.033921 -0.007958 -0.009236 -0.082250 0.000603 -0.019738 15 H -0.008672 -0.001623 -0.000344 0.000330 0.000033 0.000106 16 H -0.009607 -0.000220 0.000503 -0.002011 0.000613 0.000518 7 8 9 10 11 12 1 C 0.002433 0.001750 -0.015038 0.000053 0.000386 -0.073385 2 H -0.000044 0.000011 0.000053 0.000000 -0.000001 0.000689 3 H 0.000010 0.001405 0.000386 -0.000001 0.000004 -0.001448 4 C -0.046022 -0.051665 -0.073385 0.000689 -0.001448 -0.173968 5 H -0.001350 0.001857 0.000673 0.000025 0.000647 0.000997 6 C 0.393685 0.398573 0.033921 -0.007958 -0.009236 -0.082250 7 H 0.452503 -0.020321 -0.008672 -0.001623 -0.000344 0.000330 8 H -0.020321 0.463172 -0.009607 -0.000220 0.000503 -0.002011 9 C -0.008672 -0.009607 5.360730 0.392821 0.397555 0.474089 10 H -0.001623 -0.000220 0.392821 0.451456 -0.020410 -0.046061 11 H -0.000344 0.000503 0.397555 -0.020410 0.461017 -0.051275 12 C 0.000330 -0.002011 0.474089 -0.046061 -0.051275 5.420967 13 H 0.000033 0.000613 -0.038731 -0.001337 0.001848 0.405496 14 C 0.000106 0.000518 -0.094228 0.002432 0.001804 0.476674 15 H 0.000000 -0.000003 0.002433 -0.000044 0.000010 -0.046022 16 H -0.000003 0.000003 0.001750 0.000011 0.001405 -0.051665 13 14 15 16 1 C 0.000673 0.033921 -0.008672 -0.009607 2 H 0.000025 -0.007958 -0.001623 -0.000220 3 H 0.000647 -0.009236 -0.000344 0.000503 4 C 0.000997 -0.082250 0.000330 -0.002011 5 H 0.000019 0.000603 0.000033 0.000613 6 C 0.000603 -0.019738 0.000106 0.000518 7 H 0.000033 0.000106 0.000000 -0.000003 8 H 0.000613 0.000518 -0.000003 0.000003 9 C -0.038731 -0.094228 0.002433 0.001750 10 H -0.001337 0.002432 -0.000044 0.000011 11 H 0.001848 0.001804 0.000010 0.001405 12 C 0.405496 0.476674 -0.046022 -0.051665 13 H 0.450673 -0.038314 -0.001350 0.001857 14 C -0.038314 5.376150 0.393685 0.398573 15 H -0.001350 0.393685 0.452503 -0.020321 16 H 0.001857 0.398573 -0.020321 0.463172 Mulliken charges: 1 1 C -0.424752 2 H 0.230167 3 H 0.217537 4 C -0.251157 5 H 0.216247 6 C -0.432744 7 H 0.229279 8 H 0.215422 9 C -0.424752 10 H 0.230167 11 H 0.217537 12 C -0.251157 13 H 0.216247 14 C -0.432744 15 H 0.229279 16 H 0.215422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022953 4 C -0.034910 6 C 0.011958 9 C 0.022953 12 C -0.034910 14 C 0.011958 APT charges: 1 1 C -0.851347 2 H 0.500376 3 H 0.380190 4 C -0.475663 5 H 0.435512 6 C -0.857897 7 H 0.491746 8 H 0.377084 9 C -0.851347 10 H 0.500376 11 H 0.380190 12 C -0.475663 13 H 0.435512 14 C -0.857897 15 H 0.491746 16 H 0.377084 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029218 4 C -0.040151 6 C 0.010933 9 C 0.029218 12 C -0.040151 14 C 0.010933 Electronic spatial extent (au): = 556.1789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2636 YY= -35.6798 ZZ= -47.7853 XY= 0.0642 XZ= 1.9934 YZ= 0.0865 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3126 YY= 3.8965 ZZ= -8.2090 XY= 0.0642 XZ= 1.9934 YZ= 0.0865 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.7763 YYYY= -92.0161 ZZZZ= -379.2427 XXXY= -3.5804 XXXZ= 8.3285 YYYX= -2.3221 YYYZ= 0.5208 ZZZX= 8.2305 ZZZY= 1.6905 XXYY= -69.9044 XXZZ= -116.1709 YYZZ= -70.4312 XXYZ= 2.8080 YYXZ= 1.0638 ZZXY= -0.0631 N-N= 2.334827846377D+02 E-N=-1.005194240621D+03 KE= 2.312706900811D+02 Symmetry AG KE= 1.141438218526D+02 Symmetry AU KE= 1.171268682286D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.159 1.991 51.209 2.923 -6.376 62.733 Calling FoFJK, ICntrl= 100147 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 -0.026894561 -0.027516463 0.019751709 2 1 0.001244055 0.000897840 -0.012286839 3 1 0.001787684 -0.001107538 -0.006621072 4 6 0.016955078 0.012680226 -0.103999086 5 1 -0.000106306 0.000637344 0.000790169 6 6 0.017257858 -0.026783814 0.024693433 7 1 0.003199191 0.000974512 -0.013384255 8 1 0.000386568 -0.001273732 -0.007063220 9 6 0.026894561 0.027516463 -0.019751709 10 1 -0.001244055 -0.000897840 0.012286839 11 1 -0.001787684 0.001107538 0.006621072 12 6 -0.016955078 -0.012680226 0.103999086 13 1 0.000106306 -0.000637344 -0.000790169 14 6 -0.017257858 0.026783814 -0.024693433 15 1 -0.003199191 -0.000974512 0.013384255 16 1 -0.000386568 0.001273732 0.007063220 ------------------------------------------------------------------- Cartesian Forces: Max 0.103999086 RMS 0.025169637 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027225331 RMS 0.009783246 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06299 -0.00087 0.00820 0.00937 0.01511 Eigenvalues --- 0.01526 0.01577 0.01674 0.01989 0.02374 Eigenvalues --- 0.02756 0.02775 0.02992 0.03184 0.03731 Eigenvalues --- 0.05219 0.05361 0.06101 0.06297 0.06916 Eigenvalues --- 0.07012 0.07021 0.10013 0.12946 0.13370 Eigenvalues --- 0.14584 0.14854 0.18338 0.31956 0.32853 Eigenvalues --- 0.35496 0.36682 0.36885 0.38991 0.39042 Eigenvalues --- 0.39739 0.39781 0.39870 0.39903 0.42487 Eigenvalues --- 0.47502 0.53417 Eigenvectors required to have negative eigenvalues: R4 R10 D49 D20 D52 1 0.43897 -0.43897 -0.18942 -0.18942 -0.18257 D23 D44 D4 D45 D5 1 -0.18257 -0.17731 -0.17731 -0.17046 -0.17046 RFO step: Lambda0=0.000000000D+00 Lambda=-5.79844607D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.05462057 RMS(Int)= 0.00365730 Iteration 2 RMS(Cart)= 0.00288627 RMS(Int)= 0.00244417 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00244416 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00244416 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00518 0.00000 -0.00342 -0.00340 2.02281 R2 2.02953 -0.00157 0.00000 -0.00312 -0.00312 2.02641 R3 2.62398 -0.02063 0.00000 -0.00886 -0.00886 2.61512 R4 4.15740 0.02723 0.00000 -0.09027 -0.08702 4.07038 R5 4.38560 0.02051 0.00000 0.08612 0.08296 4.46855 R6 2.03267 -0.00069 0.00000 -0.00212 -0.00212 2.03055 R7 2.62398 -0.02151 0.00000 -0.01152 -0.01152 2.61245 R8 2.02621 -0.00608 0.00000 -0.00460 -0.00416 2.02206 R9 2.02953 -0.00171 0.00000 -0.00297 -0.00297 2.02657 R10 4.15740 0.02723 0.00000 -0.09027 -0.08702 4.07038 R11 4.38560 0.02051 0.00000 0.08612 0.08296 4.46855 R12 2.02621 -0.00518 0.00000 -0.00342 -0.00340 2.02281 R13 2.02953 -0.00157 0.00000 -0.00312 -0.00312 2.02641 R14 2.62398 -0.02063 0.00000 -0.00886 -0.00886 2.61512 R15 2.03267 -0.00069 0.00000 -0.00212 -0.00212 2.03055 R16 2.62398 -0.02151 0.00000 -0.01152 -0.01152 2.61245 R17 2.02621 -0.00608 0.00000 -0.00460 -0.00416 2.02206 R18 2.02953 -0.00171 0.00000 -0.00297 -0.00297 2.02657 A1 2.05005 -0.00210 0.00000 -0.00858 -0.00887 2.04118 A2 2.11917 0.00006 0.00000 0.00761 0.00353 2.12270 A3 1.51990 -0.00125 0.00000 0.04929 0.04799 1.56789 A4 2.11396 0.00205 0.00000 0.00097 -0.00152 2.11244 A5 1.70809 -0.00717 0.00000 -0.03303 -0.03380 1.67429 A6 1.48816 0.01328 0.00000 0.08812 0.09247 1.58063 A7 1.37648 0.00444 0.00000 -0.01727 -0.01642 1.36006 A8 2.05682 0.00164 0.00000 0.02301 0.02410 2.08092 A9 2.16954 -0.00336 0.00000 -0.04797 -0.05511 2.11443 A10 2.05682 0.00172 0.00000 0.02496 0.02610 2.08292 A11 2.11917 0.00012 0.00000 0.01020 0.00595 2.12513 A12 2.11396 0.00238 0.00000 0.00072 -0.00182 2.11214 A13 1.52641 0.00914 0.00000 0.07224 0.07656 1.60297 A14 2.05005 -0.00250 0.00000 -0.01093 -0.01122 2.03883 A15 1.48270 0.00194 0.00000 0.06629 0.06509 1.54780 A16 1.70560 -0.00725 0.00000 -0.03183 -0.03263 1.67297 A17 1.41221 0.00173 0.00000 -0.03436 -0.03321 1.37900 A18 1.51990 -0.00125 0.00000 0.04929 0.04799 1.56789 A19 1.70809 -0.00717 0.00000 -0.03303 -0.03380 1.67429 A20 1.48816 0.01328 0.00000 0.08812 0.09247 1.58063 A21 2.05005 -0.00210 0.00000 -0.00858 -0.00887 2.04118 A22 2.11917 0.00006 0.00000 0.00761 0.00353 2.12270 A23 2.11396 0.00205 0.00000 0.00097 -0.00152 2.11244 A24 1.37648 0.00444 0.00000 -0.01727 -0.01642 1.36006 A25 2.05682 0.00164 0.00000 0.02301 0.02410 2.08092 A26 2.16954 -0.00336 0.00000 -0.04797 -0.05511 2.11443 A27 2.05682 0.00172 0.00000 0.02496 0.02610 2.08292 A28 1.52641 0.00914 0.00000 0.07224 0.07656 1.60297 A29 1.48270 0.00194 0.00000 0.06629 0.06509 1.54780 A30 1.70560 -0.00725 0.00000 -0.03183 -0.03263 1.67297 A31 2.11917 0.00012 0.00000 0.01020 0.00595 2.12513 A32 2.11396 0.00238 0.00000 0.00072 -0.00182 2.11214 A33 2.05005 -0.00250 0.00000 -0.01093 -0.01122 2.03883 A34 1.41221 0.00173 0.00000 -0.03436 -0.03321 1.37900 D1 1.27636 -0.00411 0.00000 0.00702 0.00675 1.28310 D2 -1.86524 -0.01022 0.00000 -0.11470 -0.11768 -1.98292 D3 -0.42276 0.00465 0.00000 0.01889 0.02040 -0.40236 D4 0.00000 0.00503 0.00000 0.06450 0.06617 0.06617 D5 3.14159 -0.01413 0.00000 -0.04508 -0.04090 3.10069 D6 -3.14159 -0.00131 0.00000 -0.06167 -0.06330 3.07829 D7 0.00000 -0.02046 0.00000 -0.17124 -0.17037 -0.17037 D8 -1.46016 -0.00177 0.00000 -0.04756 -0.04712 -1.50727 D9 1.68144 -0.02093 0.00000 -0.15714 -0.15418 1.52725 D10 -3.09159 -0.00481 0.00000 -0.05925 -0.05756 3.13403 D11 1.06482 -0.00352 0.00000 -0.05294 -0.05553 1.00929 D12 -0.97854 -0.00142 0.00000 -0.04996 -0.05114 -1.02968 D13 1.14386 -0.00243 0.00000 -0.05649 -0.05340 1.09045 D14 -0.98291 -0.00114 0.00000 -0.05018 -0.05137 -1.03429 D15 -3.02627 0.00096 0.00000 -0.04720 -0.04699 -3.07326 D16 -0.96457 -0.00607 0.00000 -0.06776 -0.06188 -1.02645 D17 -3.09134 -0.00478 0.00000 -0.06145 -0.05985 3.13199 D18 1.14849 -0.00269 0.00000 -0.05847 -0.05547 1.09302 D19 1.01867 -0.00182 0.00000 -0.08672 -0.08637 0.93229 D20 -3.14159 0.01501 0.00000 0.04213 0.03809 -3.10350 D21 0.00000 0.02009 0.00000 0.17030 0.16982 0.16982 D22 -1.70150 0.02296 0.00000 0.16391 0.16165 -1.53984 D23 0.00000 -0.00414 0.00000 -0.06744 -0.06910 -0.06910 D24 3.14159 0.00093 0.00000 0.06073 0.06264 -3.07896 D25 1.44009 0.00381 0.00000 0.05434 0.05447 1.49456 D26 1.88551 0.00772 0.00000 0.10605 0.10988 1.99538 D27 -1.25609 0.00283 0.00000 -0.01760 -0.01659 -1.27268 D28 0.42106 -0.00427 0.00000 -0.01910 -0.02008 0.40099 D29 3.09159 0.00481 0.00000 0.05925 0.05756 -3.13403 D30 -1.14386 0.00243 0.00000 0.05649 0.05340 -1.09045 D31 0.96457 0.00607 0.00000 0.06776 0.06188 1.02645 D32 -1.06482 0.00352 0.00000 0.05294 0.05553 -1.00929 D33 0.98291 0.00114 0.00000 0.05018 0.05137 1.03429 D34 3.09134 0.00478 0.00000 0.06145 0.05985 -3.13199 D35 0.97854 0.00142 0.00000 0.04996 0.05114 1.02968 D36 3.02627 -0.00096 0.00000 0.04720 0.04699 3.07326 D37 -1.14849 0.00269 0.00000 0.05847 0.05547 -1.09302 D38 -1.01867 0.00182 0.00000 0.08672 0.08637 -0.93229 D39 0.42276 -0.00465 0.00000 -0.01889 -0.02040 0.40236 D40 -1.27636 0.00411 0.00000 -0.00702 -0.00675 -1.28310 D41 1.86524 0.01022 0.00000 0.11470 0.11768 1.98292 D42 1.46016 0.00177 0.00000 0.04756 0.04712 1.50727 D43 -1.68144 0.02093 0.00000 0.15714 0.15418 -1.52725 D44 0.00000 -0.00503 0.00000 -0.06450 -0.06617 -0.06617 D45 -3.14159 0.01413 0.00000 0.04508 0.04090 -3.10069 D46 3.14159 0.00131 0.00000 0.06167 0.06330 -3.07829 D47 0.00000 0.02046 0.00000 0.17124 0.17037 0.17037 D48 1.70150 -0.02296 0.00000 -0.16391 -0.16165 1.53984 D49 3.14159 -0.01501 0.00000 -0.04213 -0.03809 3.10350 D50 0.00000 -0.02009 0.00000 -0.17030 -0.16982 -0.16982 D51 -1.44009 -0.00381 0.00000 -0.05434 -0.05447 -1.49456 D52 0.00000 0.00414 0.00000 0.06744 0.06910 0.06910 D53 -3.14159 -0.00093 0.00000 -0.06073 -0.06264 3.07896 D54 -0.42106 0.00427 0.00000 0.01910 0.02008 -0.40099 D55 -1.88551 -0.00772 0.00000 -0.10605 -0.10988 -1.99538 D56 1.25609 -0.00283 0.00000 0.01760 0.01659 1.27268 Item Value Threshold Converged? Maximum Force 0.027225 0.000450 NO RMS Force 0.009783 0.000300 NO Maximum Displacement 0.261662 0.001800 NO RMS Displacement 0.055914 0.001200 NO Predicted change in Energy=-3.910259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380386 0.211964 -0.833097 2 1 0 2.325281 -0.282889 -0.743054 3 1 0 1.382374 1.281397 -0.754320 4 6 0 0.232005 -0.475353 -1.185081 5 1 0 0.276871 -1.541316 -1.312782 6 6 0 -0.991885 0.164020 -1.251897 7 1 0 -1.891328 -0.364697 -1.489414 8 1 0 -1.061747 1.232081 -1.185314 9 6 0 -1.380386 -0.211964 0.833097 10 1 0 -2.325281 0.282889 0.743054 11 1 0 -1.382374 -1.281397 0.754320 12 6 0 -0.232005 0.475353 1.185081 13 1 0 -0.276871 1.541316 1.312782 14 6 0 0.991885 -0.164020 1.251897 15 1 0 1.891328 0.364697 1.489414 16 1 0 1.061747 -1.232081 1.185314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070427 0.000000 3 H 1.072332 1.826525 0.000000 4 C 1.383863 2.148077 2.143613 0.000000 5 H 2.126461 2.470670 3.082487 1.074522 0.000000 6 C 2.409431 3.385593 2.670808 1.382451 2.126410 7 H 3.386355 4.282936 3.737260 2.147885 2.473200 8 H 2.669964 3.736668 2.482321 2.142225 3.082187 9 C 3.252350 4.027562 3.518929 2.596579 3.019681 10 H 4.027562 4.914911 4.121390 3.291254 3.784888 11 H 3.518929 4.121390 4.060509 2.649000 2.663374 12 C 2.596579 3.291254 2.649000 2.595538 3.250419 13 H 3.019681 3.784888 2.663374 3.250419 4.086910 14 C 2.153950 2.402479 2.503322 2.571616 2.997627 15 H 2.382950 2.364656 2.476634 3.257601 3.753886 16 H 2.502156 2.493208 3.191012 2.622953 2.636691 6 7 8 9 10 6 C 0.000000 7 H 1.070026 0.000000 8 H 1.072412 1.824934 0.000000 9 C 2.153950 2.382950 2.502156 0.000000 10 H 2.402479 2.364656 2.493208 1.070427 0.000000 11 H 2.503322 2.476634 3.191012 1.072332 1.826525 12 C 2.571616 3.257601 2.622953 1.383863 2.148077 13 H 2.997627 3.753886 2.636691 2.126461 2.470670 14 C 3.211221 3.983463 3.479440 2.409431 3.385593 15 H 3.983463 4.869695 4.077644 3.386355 4.282936 16 H 3.479440 4.077644 4.025072 2.669964 3.736668 11 12 13 14 15 11 H 0.000000 12 C 2.143613 0.000000 13 H 3.082487 1.074522 0.000000 14 C 2.670808 1.382451 2.126410 0.000000 15 H 3.737260 2.147885 2.473200 1.070026 0.000000 16 H 2.482321 2.142225 3.082187 1.072412 1.824934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380386 0.211964 -0.833097 2 1 0 2.325281 -0.282889 -0.743054 3 1 0 1.382374 1.281397 -0.754320 4 6 0 0.232005 -0.475353 -1.185081 5 1 0 0.276871 -1.541316 -1.312782 6 6 0 -0.991885 0.164020 -1.251897 7 1 0 -1.891328 -0.364697 -1.489414 8 1 0 -1.061747 1.232081 -1.185314 9 6 0 -1.380386 -0.211964 0.833097 10 1 0 -2.325281 0.282889 0.743054 11 1 0 -1.382374 -1.281397 0.754320 12 6 0 -0.232005 0.475353 1.185081 13 1 0 -0.276871 1.541316 1.312782 14 6 0 0.991885 -0.164020 1.251897 15 1 0 1.891328 0.364697 1.489414 16 1 0 1.061747 -1.232081 1.185314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4882232 4.1910057 2.5738176 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2640367140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007558 -0.000340 0.001310 Ang= 0.88 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.583329840 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0012 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 -0.015500202 -0.024563279 0.021224551 2 1 0.003128959 0.000628237 -0.010928713 3 1 0.001679194 -0.000257281 -0.006503421 4 6 0.011149005 0.017266505 -0.062933771 5 1 -0.000142769 0.000435466 0.000467001 6 6 0.005456652 -0.023459257 0.023607227 7 1 0.000812462 0.000330028 -0.012285767 8 1 0.000673188 -0.000339055 -0.006793161 9 6 0.015500202 0.024563279 -0.021224551 10 1 -0.003128959 -0.000628237 0.010928713 11 1 -0.001679194 0.000257281 0.006503421 12 6 -0.011149005 -0.017266505 0.062933771 13 1 0.000142769 -0.000435466 -0.000467001 14 6 -0.005456652 0.023459257 -0.023607227 15 1 -0.000812462 -0.000330028 0.012285767 16 1 -0.000673188 0.000339055 0.006793161 ------------------------------------------------------------------- Cartesian Forces: Max 0.062933771 RMS 0.017306372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014241867 RMS 0.005693177 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06291 0.00642 0.00820 0.00927 0.01509 Eigenvalues --- 0.01524 0.01573 0.01667 0.01987 0.02368 Eigenvalues --- 0.02750 0.02771 0.02985 0.03179 0.03794 Eigenvalues --- 0.05200 0.05347 0.06080 0.06272 0.06881 Eigenvalues --- 0.06946 0.06972 0.09983 0.12945 0.13385 Eigenvalues --- 0.14489 0.14749 0.18104 0.31883 0.32822 Eigenvalues --- 0.35486 0.36631 0.36859 0.38988 0.39045 Eigenvalues --- 0.39738 0.39781 0.39870 0.39902 0.42463 Eigenvalues --- 0.47499 0.53460 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 -0.44092 0.44092 -0.18984 -0.18984 -0.18176 D23 D44 D4 D45 D5 1 -0.18176 -0.17656 -0.17656 -0.17147 -0.17147 RFO step: Lambda0=0.000000000D+00 Lambda=-3.35976377D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.04412488 RMS(Int)= 0.00237062 Iteration 2 RMS(Cart)= 0.00185122 RMS(Int)= 0.00177460 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00177459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00177459 ClnCor: largest displacement from symmetrization is 6.29D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02281 -0.00181 0.00000 -0.00028 -0.00016 2.02266 R2 2.02641 -0.00073 0.00000 -0.00138 -0.00138 2.02503 R3 2.61512 -0.00861 0.00000 -0.00462 -0.00462 2.61050 R4 4.07038 0.01350 0.00000 -0.06040 -0.05869 4.01168 R5 4.46855 0.01313 0.00000 0.13114 0.12941 4.59796 R6 2.03055 -0.00049 0.00000 -0.00085 -0.00085 2.02970 R7 2.61245 -0.00839 0.00000 -0.00424 -0.00424 2.60821 R8 2.02206 -0.00214 0.00000 -0.00015 0.00028 2.02233 R9 2.02657 -0.00080 0.00000 -0.00133 -0.00133 2.02523 R10 4.07038 0.01350 0.00000 -0.06040 -0.05869 4.01168 R11 4.46855 0.01313 0.00000 0.13114 0.12941 4.59796 R12 2.02281 -0.00181 0.00000 -0.00028 -0.00016 2.02266 R13 2.02641 -0.00073 0.00000 -0.00138 -0.00138 2.02503 R14 2.61512 -0.00861 0.00000 -0.00462 -0.00462 2.61050 R15 2.03055 -0.00049 0.00000 -0.00085 -0.00085 2.02970 R16 2.61245 -0.00839 0.00000 -0.00424 -0.00424 2.60821 R17 2.02206 -0.00214 0.00000 -0.00015 0.00028 2.02233 R18 2.02657 -0.00080 0.00000 -0.00133 -0.00133 2.02523 A1 2.04118 -0.00139 0.00000 -0.00881 -0.00983 2.03135 A2 2.12270 0.00081 0.00000 0.00187 -0.00261 2.12009 A3 1.56789 0.00017 0.00000 0.04967 0.04909 1.61698 A4 2.11244 -0.00012 0.00000 -0.00800 -0.01100 2.10144 A5 1.67429 -0.00371 0.00000 -0.01586 -0.01578 1.65851 A6 1.58063 0.00885 0.00000 0.08329 0.08506 1.66569 A7 1.36006 0.00178 0.00000 -0.02813 -0.02778 1.33228 A8 2.08092 0.00038 0.00000 0.00882 0.00934 2.09026 A9 2.11443 -0.00185 0.00000 -0.02753 -0.03327 2.08116 A10 2.08292 0.00037 0.00000 0.00914 0.00972 2.09264 A11 2.12513 0.00080 0.00000 0.00234 -0.00230 2.12283 A12 2.11214 0.00006 0.00000 -0.00801 -0.01085 2.10129 A13 1.60297 0.00657 0.00000 0.06992 0.07161 1.67458 A14 2.03883 -0.00151 0.00000 -0.00958 -0.01065 2.02818 A15 1.54780 0.00203 0.00000 0.06379 0.06334 1.61114 A16 1.67297 -0.00378 0.00000 -0.01579 -0.01569 1.65729 A17 1.37900 0.00017 0.00000 -0.04198 -0.04137 1.33763 A18 1.56789 0.00017 0.00000 0.04967 0.04909 1.61698 A19 1.67429 -0.00371 0.00000 -0.01586 -0.01578 1.65851 A20 1.58063 0.00885 0.00000 0.08329 0.08506 1.66569 A21 2.04118 -0.00139 0.00000 -0.00881 -0.00983 2.03135 A22 2.12270 0.00081 0.00000 0.00187 -0.00261 2.12009 A23 2.11244 -0.00012 0.00000 -0.00800 -0.01100 2.10144 A24 1.36006 0.00178 0.00000 -0.02813 -0.02778 1.33228 A25 2.08092 0.00038 0.00000 0.00882 0.00934 2.09026 A26 2.11443 -0.00185 0.00000 -0.02753 -0.03327 2.08116 A27 2.08292 0.00037 0.00000 0.00914 0.00972 2.09264 A28 1.60297 0.00657 0.00000 0.06992 0.07161 1.67458 A29 1.54780 0.00203 0.00000 0.06379 0.06334 1.61114 A30 1.67297 -0.00378 0.00000 -0.01579 -0.01569 1.65729 A31 2.12513 0.00080 0.00000 0.00234 -0.00230 2.12283 A32 2.11214 0.00006 0.00000 -0.00801 -0.01085 2.10129 A33 2.03883 -0.00151 0.00000 -0.00958 -0.01065 2.02818 A34 1.37900 0.00017 0.00000 -0.04198 -0.04137 1.33763 D1 1.28310 -0.00154 0.00000 0.02385 0.02390 1.30701 D2 -1.98292 -0.00789 0.00000 -0.11165 -0.11275 -2.09566 D3 -0.40236 0.00262 0.00000 0.01675 0.01745 -0.38491 D4 0.06617 0.00450 0.00000 0.08176 0.08237 0.14853 D5 3.10069 -0.00731 0.00000 -0.02153 -0.01963 3.08106 D6 3.07829 -0.00219 0.00000 -0.05925 -0.05958 3.01871 D7 -0.17037 -0.01401 0.00000 -0.16254 -0.16158 -0.33195 D8 -1.50727 -0.00116 0.00000 -0.02788 -0.02787 -1.53514 D9 1.52725 -0.01298 0.00000 -0.13117 -0.12987 1.39739 D10 3.13403 -0.00209 0.00000 -0.02433 -0.02297 3.11107 D11 1.00929 -0.00289 0.00000 -0.02768 -0.02986 0.97944 D12 -1.02968 -0.00149 0.00000 -0.02423 -0.02522 -1.05490 D13 1.09045 -0.00053 0.00000 -0.02039 -0.01774 1.07272 D14 -1.03429 -0.00133 0.00000 -0.02374 -0.02463 -1.05891 D15 -3.07326 0.00008 0.00000 -0.02029 -0.01999 -3.09325 D16 -1.02645 -0.00126 0.00000 -0.02176 -0.01697 -1.04342 D17 3.13199 -0.00206 0.00000 -0.02511 -0.02386 3.10813 D18 1.09302 -0.00066 0.00000 -0.02166 -0.01923 1.07379 D19 0.93229 -0.00244 0.00000 -0.06173 -0.06168 0.87061 D20 -3.10350 0.00777 0.00000 0.01998 0.01818 -3.08533 D21 0.16982 0.01383 0.00000 0.16168 0.16095 0.33077 D22 -1.53984 0.01424 0.00000 0.13836 0.13732 -1.40252 D23 -0.06910 -0.00406 0.00000 -0.08345 -0.08399 -0.15309 D24 -3.07896 0.00200 0.00000 0.05825 0.05878 -3.02018 D25 1.49456 0.00241 0.00000 0.03494 0.03516 1.52972 D26 1.99538 0.00657 0.00000 0.10532 0.10692 2.10230 D27 -1.27268 0.00085 0.00000 -0.03065 -0.03025 -1.30293 D28 0.40099 -0.00241 0.00000 -0.01637 -0.01664 0.38435 D29 -3.13403 0.00209 0.00000 0.02433 0.02297 -3.11107 D30 -1.09045 0.00053 0.00000 0.02039 0.01774 -1.07272 D31 1.02645 0.00126 0.00000 0.02176 0.01697 1.04342 D32 -1.00929 0.00289 0.00000 0.02768 0.02986 -0.97944 D33 1.03429 0.00133 0.00000 0.02374 0.02463 1.05891 D34 -3.13199 0.00206 0.00000 0.02511 0.02386 -3.10813 D35 1.02968 0.00149 0.00000 0.02423 0.02522 1.05490 D36 3.07326 -0.00008 0.00000 0.02029 0.01999 3.09325 D37 -1.09302 0.00066 0.00000 0.02166 0.01923 -1.07379 D38 -0.93229 0.00244 0.00000 0.06173 0.06168 -0.87061 D39 0.40236 -0.00262 0.00000 -0.01675 -0.01745 0.38491 D40 -1.28310 0.00154 0.00000 -0.02385 -0.02390 -1.30701 D41 1.98292 0.00789 0.00000 0.11165 0.11275 2.09566 D42 1.50727 0.00116 0.00000 0.02788 0.02787 1.53514 D43 -1.52725 0.01298 0.00000 0.13117 0.12987 -1.39739 D44 -0.06617 -0.00450 0.00000 -0.08176 -0.08237 -0.14853 D45 -3.10069 0.00731 0.00000 0.02153 0.01963 -3.08106 D46 -3.07829 0.00219 0.00000 0.05925 0.05958 -3.01871 D47 0.17037 0.01401 0.00000 0.16254 0.16158 0.33195 D48 1.53984 -0.01424 0.00000 -0.13836 -0.13732 1.40252 D49 3.10350 -0.00777 0.00000 -0.01998 -0.01818 3.08533 D50 -0.16982 -0.01383 0.00000 -0.16168 -0.16095 -0.33077 D51 -1.49456 -0.00241 0.00000 -0.03494 -0.03516 -1.52972 D52 0.06910 0.00406 0.00000 0.08345 0.08399 0.15309 D53 3.07896 -0.00200 0.00000 -0.05825 -0.05878 3.02018 D54 -0.40099 0.00241 0.00000 0.01637 0.01664 -0.38435 D55 -1.99538 -0.00657 0.00000 -0.10532 -0.10692 -2.10230 D56 1.27268 -0.00085 0.00000 0.03065 0.03025 1.30293 Item Value Threshold Converged? Maximum Force 0.014242 0.000450 NO RMS Force 0.005693 0.000300 NO Maximum Displacement 0.218685 0.001800 NO RMS Displacement 0.044599 0.001200 NO Predicted change in Energy=-2.279178D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360219 0.177689 -0.822641 2 1 0 2.318358 -0.296449 -0.769737 3 1 0 1.354146 1.247483 -0.760728 4 6 0 0.241703 -0.503528 -1.262155 5 1 0 0.294032 -1.563350 -1.428505 6 6 0 -0.984211 0.130321 -1.243858 7 1 0 -1.882717 -0.377220 -1.527336 8 1 0 -1.041257 1.199154 -1.190031 9 6 0 -1.360219 -0.177689 0.822641 10 1 0 -2.318358 0.296449 0.769737 11 1 0 -1.354146 -1.247483 0.760728 12 6 0 -0.241703 0.503528 1.262155 13 1 0 -0.294032 1.563350 1.428505 14 6 0 0.984211 -0.130321 1.243858 15 1 0 1.882717 0.377220 1.527336 16 1 0 1.041257 -1.199154 1.190031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070343 0.000000 3 H 1.071601 1.820305 0.000000 4 C 1.381415 2.144260 2.134244 0.000000 5 H 2.129564 2.477278 3.077425 1.074072 0.000000 6 C 2.382440 3.363612 2.636168 1.380205 2.129911 7 H 3.364692 4.269602 3.701976 2.144629 2.480909 8 H 2.635423 3.701417 2.434049 2.133147 3.077547 9 C 3.199067 4.010199 3.450500 2.649283 3.118375 10 H 4.010199 4.921446 4.090730 3.364886 3.887891 11 H 3.450500 4.090730 3.984285 2.681838 2.758443 12 C 2.649283 3.364886 2.681838 2.760432 3.434916 13 H 3.118375 3.887891 2.758443 3.434916 4.276047 14 C 2.122892 2.421180 2.460399 2.640209 3.109894 15 H 2.415618 2.433138 2.504392 3.354088 3.876432 16 H 2.459325 2.507300 3.144740 2.671403 2.747310 6 7 8 9 10 6 C 0.000000 7 H 1.070173 0.000000 8 H 1.071706 1.818456 0.000000 9 C 2.122892 2.415618 2.459325 0.000000 10 H 2.421180 2.433138 2.507300 1.070343 0.000000 11 H 2.460399 2.504392 3.144740 1.071601 1.820305 12 C 2.640209 3.354088 2.671403 1.381415 2.144260 13 H 3.109894 3.876432 2.747310 2.129564 2.477278 14 C 3.182979 3.994966 3.434217 2.382440 3.363612 15 H 3.994966 4.907004 4.075449 3.364692 4.269602 16 H 3.434217 4.075449 3.969060 2.635423 3.701417 11 12 13 14 15 11 H 0.000000 12 C 2.134244 0.000000 13 H 3.077425 1.074072 0.000000 14 C 2.636168 1.380205 2.129911 0.000000 15 H 3.701976 2.144629 2.480909 1.070173 0.000000 16 H 2.434049 2.133147 3.077547 1.071706 1.818456 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.360219 0.177689 -0.822641 2 1 0 2.318358 -0.296449 -0.769737 3 1 0 1.354146 1.247483 -0.760728 4 6 0 0.241703 -0.503528 -1.262155 5 1 0 0.294032 -1.563350 -1.428505 6 6 0 -0.984211 0.130321 -1.243858 7 1 0 -1.882717 -0.377220 -1.527336 8 1 0 -1.041257 1.199154 -1.190031 9 6 0 -1.360219 -0.177689 0.822641 10 1 0 -2.318358 0.296449 0.769737 11 1 0 -1.354146 -1.247483 0.760728 12 6 0 -0.241703 0.503528 1.262155 13 1 0 -0.294032 1.563350 1.428505 14 6 0 0.984211 -0.130321 1.243858 15 1 0 1.882717 0.377220 1.527336 16 1 0 1.041257 -1.199154 1.190031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877528 4.0443349 2.5308586 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5839565741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004366 -0.000271 0.000824 Ang= 0.51 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.605203483 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0013 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 -0.005640968 -0.017051451 0.017677635 2 1 0.003427039 0.000559594 -0.008369083 3 1 0.001772294 0.000279295 -0.005097707 4 6 0.005829767 0.015363923 -0.030244783 5 1 -0.000172883 0.000191503 0.000299945 6 6 -0.002027242 -0.016228504 0.017857432 7 1 -0.000223860 0.000184536 -0.009307217 8 1 0.000246476 0.000223992 -0.005424436 9 6 0.005640968 0.017051451 -0.017677635 10 1 -0.003427039 -0.000559594 0.008369083 11 1 -0.001772294 -0.000279295 0.005097707 12 6 -0.005829767 -0.015363923 0.030244783 13 1 0.000172883 -0.000191503 -0.000299945 14 6 0.002027242 0.016228504 -0.017857432 15 1 0.000223860 -0.000184536 0.009307217 16 1 -0.000246476 -0.000223992 0.005424436 ------------------------------------------------------------------- Cartesian Forces: Max 0.030244783 RMS 0.010476008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007547225 RMS 0.002763357 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06263 0.00780 0.00819 0.01506 0.01521 Eigenvalues --- 0.01563 0.01652 0.01788 0.01981 0.02350 Eigenvalues --- 0.02732 0.02759 0.02965 0.03163 0.03842 Eigenvalues --- 0.05141 0.05304 0.06014 0.06197 0.06771 Eigenvalues --- 0.06780 0.06851 0.09918 0.12401 0.13456 Eigenvalues --- 0.14193 0.14438 0.17639 0.31716 0.32754 Eigenvalues --- 0.35467 0.36491 0.36739 0.38981 0.39046 Eigenvalues --- 0.39735 0.39780 0.39869 0.39901 0.42411 Eigenvalues --- 0.47483 0.53546 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 -0.44514 0.44514 -0.18817 -0.18817 -0.17886 D23 D44 D4 D45 D5 1 -0.17886 -0.17372 -0.17372 -0.17034 -0.17034 RFO step: Lambda0=0.000000000D+00 Lambda=-1.59428390D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.02800082 RMS(Int)= 0.00131868 Iteration 2 RMS(Cart)= 0.00104628 RMS(Int)= 0.00107126 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00107126 ClnCor: largest displacement from symmetrization is 6.89D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02266 0.00032 0.00000 0.00220 0.00234 2.02500 R2 2.02503 -0.00003 0.00000 0.00121 0.00121 2.02625 R3 2.61050 -0.00065 0.00000 0.00283 0.00283 2.61332 R4 4.01168 0.00408 0.00000 -0.06166 -0.06144 3.95025 R5 4.59796 0.00719 0.00000 0.15256 0.15221 4.75017 R6 2.02970 -0.00024 0.00000 0.00106 0.00106 2.03077 R7 2.60821 -0.00008 0.00000 0.00484 0.00484 2.61305 R8 2.02233 0.00022 0.00000 0.00273 0.00297 2.02530 R9 2.02523 -0.00006 0.00000 0.00113 0.00113 2.02636 R10 4.01168 0.00408 0.00000 -0.06166 -0.06144 3.95025 R11 4.59796 0.00719 0.00000 0.15256 0.15221 4.75017 R12 2.02266 0.00032 0.00000 0.00220 0.00234 2.02500 R13 2.02503 -0.00003 0.00000 0.00121 0.00121 2.02625 R14 2.61050 -0.00065 0.00000 0.00283 0.00283 2.61332 R15 2.02970 -0.00024 0.00000 0.00106 0.00106 2.03077 R16 2.60821 -0.00008 0.00000 0.00484 0.00484 2.61305 R17 2.02233 0.00022 0.00000 0.00273 0.00297 2.02530 R18 2.02523 -0.00006 0.00000 0.00113 0.00113 2.02636 A1 2.03135 -0.00100 0.00000 -0.01109 -0.01299 2.01836 A2 2.12009 0.00140 0.00000 -0.00211 -0.00571 2.11438 A3 1.61698 0.00095 0.00000 0.05423 0.05446 1.67144 A4 2.10144 -0.00152 0.00000 -0.01729 -0.01949 2.08196 A5 1.65851 -0.00088 0.00000 0.00766 0.00817 1.66668 A6 1.66569 0.00409 0.00000 0.05335 0.05296 1.71864 A7 1.33228 0.00002 0.00000 -0.04358 -0.04365 1.28863 A8 2.09026 -0.00088 0.00000 -0.00802 -0.00791 2.08235 A9 2.08116 0.00089 0.00000 0.00481 0.00242 2.08357 A10 2.09264 -0.00103 0.00000 -0.00947 -0.00934 2.08330 A11 2.12283 0.00130 0.00000 -0.00341 -0.00696 2.11587 A12 2.10129 -0.00145 0.00000 -0.01714 -0.01924 2.08205 A13 1.67458 0.00328 0.00000 0.04728 0.04686 1.72143 A14 2.02818 -0.00093 0.00000 -0.01009 -0.01210 2.01608 A15 1.61114 0.00159 0.00000 0.05961 0.05993 1.67107 A16 1.65729 -0.00091 0.00000 0.00802 0.00854 1.66583 A17 1.33763 -0.00053 0.00000 -0.04880 -0.04879 1.28884 A18 1.61698 0.00095 0.00000 0.05423 0.05446 1.67144 A19 1.65851 -0.00088 0.00000 0.00766 0.00817 1.66668 A20 1.66569 0.00409 0.00000 0.05335 0.05296 1.71864 A21 2.03135 -0.00100 0.00000 -0.01109 -0.01299 2.01836 A22 2.12009 0.00140 0.00000 -0.00211 -0.00571 2.11438 A23 2.10144 -0.00152 0.00000 -0.01729 -0.01949 2.08196 A24 1.33228 0.00002 0.00000 -0.04358 -0.04365 1.28863 A25 2.09026 -0.00088 0.00000 -0.00802 -0.00791 2.08235 A26 2.08116 0.00089 0.00000 0.00481 0.00242 2.08357 A27 2.09264 -0.00103 0.00000 -0.00947 -0.00934 2.08330 A28 1.67458 0.00328 0.00000 0.04728 0.04686 1.72143 A29 1.61114 0.00159 0.00000 0.05961 0.05993 1.67107 A30 1.65729 -0.00091 0.00000 0.00802 0.00854 1.66583 A31 2.12283 0.00130 0.00000 -0.00341 -0.00696 2.11587 A32 2.10129 -0.00145 0.00000 -0.01714 -0.01924 2.08205 A33 2.02818 -0.00093 0.00000 -0.01009 -0.01210 2.01608 A34 1.33763 -0.00053 0.00000 -0.04880 -0.04879 1.28884 D1 1.30701 0.00047 0.00000 0.04438 0.04449 1.35150 D2 -2.09566 -0.00451 0.00000 -0.08699 -0.08648 -2.18215 D3 -0.38491 0.00109 0.00000 0.00957 0.00977 -0.37514 D4 0.14853 0.00317 0.00000 0.07973 0.07945 0.22799 D5 3.08106 -0.00246 0.00000 0.01019 0.00985 3.09091 D6 3.01871 -0.00192 0.00000 -0.05581 -0.05513 2.96358 D7 -0.33195 -0.00755 0.00000 -0.12534 -0.12473 -0.45668 D8 -1.53514 -0.00075 0.00000 -0.01758 -0.01790 -1.55304 D9 1.39739 -0.00638 0.00000 -0.08711 -0.08751 1.30988 D10 3.11107 0.00018 0.00000 0.01078 0.01125 3.12232 D11 0.97944 -0.00175 0.00000 0.00004 -0.00113 0.97831 D12 -1.05490 -0.00092 0.00000 0.00251 0.00186 -1.05304 D13 1.07272 0.00116 0.00000 0.01462 0.01574 1.08846 D14 -1.05891 -0.00076 0.00000 0.00387 0.00336 -1.05555 D15 -3.09325 0.00006 0.00000 0.00635 0.00635 -3.08690 D16 -1.04342 0.00219 0.00000 0.02237 0.02451 -1.01891 D17 3.10813 0.00027 0.00000 0.01163 0.01213 3.12027 D18 1.07379 0.00109 0.00000 0.01411 0.01512 1.08892 D19 0.87061 -0.00203 0.00000 -0.03709 -0.03715 0.83347 D20 -3.08533 0.00266 0.00000 -0.00932 -0.00896 -3.09428 D21 0.33077 0.00750 0.00000 0.12562 0.12503 0.45580 D22 -1.40252 0.00686 0.00000 0.09073 0.09107 -1.31145 D23 -0.15309 -0.00296 0.00000 -0.07876 -0.07842 -0.23151 D24 -3.02018 0.00188 0.00000 0.05617 0.05556 -2.96462 D25 1.52972 0.00124 0.00000 0.02128 0.02160 1.55132 D26 2.10230 0.00404 0.00000 0.08361 0.08321 2.18552 D27 -1.30293 -0.00070 0.00000 -0.04710 -0.04712 -1.35005 D28 0.38435 -0.00101 0.00000 -0.00930 -0.00931 0.37504 D29 -3.11107 -0.00018 0.00000 -0.01078 -0.01125 -3.12232 D30 -1.07272 -0.00116 0.00000 -0.01462 -0.01574 -1.08846 D31 1.04342 -0.00219 0.00000 -0.02237 -0.02451 1.01891 D32 -0.97944 0.00175 0.00000 -0.00004 0.00113 -0.97831 D33 1.05891 0.00076 0.00000 -0.00387 -0.00336 1.05555 D34 -3.10813 -0.00027 0.00000 -0.01163 -0.01213 -3.12027 D35 1.05490 0.00092 0.00000 -0.00251 -0.00186 1.05304 D36 3.09325 -0.00006 0.00000 -0.00635 -0.00635 3.08690 D37 -1.07379 -0.00109 0.00000 -0.01411 -0.01512 -1.08892 D38 -0.87061 0.00203 0.00000 0.03709 0.03715 -0.83347 D39 0.38491 -0.00109 0.00000 -0.00957 -0.00977 0.37514 D40 -1.30701 -0.00047 0.00000 -0.04438 -0.04449 -1.35150 D41 2.09566 0.00451 0.00000 0.08699 0.08648 2.18215 D42 1.53514 0.00075 0.00000 0.01758 0.01790 1.55304 D43 -1.39739 0.00638 0.00000 0.08711 0.08751 -1.30988 D44 -0.14853 -0.00317 0.00000 -0.07973 -0.07945 -0.22799 D45 -3.08106 0.00246 0.00000 -0.01019 -0.00985 -3.09091 D46 -3.01871 0.00192 0.00000 0.05581 0.05513 -2.96358 D47 0.33195 0.00755 0.00000 0.12534 0.12473 0.45668 D48 1.40252 -0.00686 0.00000 -0.09073 -0.09107 1.31145 D49 3.08533 -0.00266 0.00000 0.00932 0.00896 3.09428 D50 -0.33077 -0.00750 0.00000 -0.12562 -0.12503 -0.45580 D51 -1.52972 -0.00124 0.00000 -0.02128 -0.02160 -1.55132 D52 0.15309 0.00296 0.00000 0.07876 0.07842 0.23151 D53 3.02018 -0.00188 0.00000 -0.05617 -0.05556 2.96462 D54 -0.38435 0.00101 0.00000 0.00930 0.00931 -0.37504 D55 -2.10230 -0.00404 0.00000 -0.08361 -0.08321 -2.18552 D56 1.30293 0.00070 0.00000 0.04710 0.04712 1.35005 Item Value Threshold Converged? Maximum Force 0.007547 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.118751 0.001800 NO RMS Displacement 0.027732 0.001200 NO Predicted change in Energy=-9.691470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358296 0.155681 -0.807696 2 1 0 2.323207 -0.310392 -0.804586 3 1 0 1.360505 1.227377 -0.773497 4 6 0 0.247355 -0.503110 -1.301913 5 1 0 0.303179 -1.559443 -1.491345 6 6 0 -0.990676 0.108913 -1.233024 7 1 0 -1.877360 -0.391607 -1.567548 8 1 0 -1.046042 1.179503 -1.208410 9 6 0 -1.358296 -0.155681 0.807696 10 1 0 -2.323207 0.310392 0.804586 11 1 0 -1.360505 -1.227377 0.773497 12 6 0 -0.247355 0.503110 1.301913 13 1 0 -0.303179 1.559443 1.491345 14 6 0 0.990676 -0.108913 1.233024 15 1 0 1.877360 0.391607 1.567548 16 1 0 1.046042 -1.179503 1.208410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071581 0.000000 3 H 1.072243 1.814523 0.000000 4 C 1.382912 2.143276 2.124360 0.000000 5 H 2.126570 2.472302 3.065878 1.074636 0.000000 6 C 2.387627 3.367669 2.643895 1.382765 2.127017 7 H 3.368437 4.270066 3.706129 2.144157 2.474752 8 H 2.643790 3.706035 2.445999 2.124336 3.066313 9 C 3.175895 4.022045 3.435826 2.673812 3.164907 10 H 4.022045 4.956205 4.111075 3.421536 3.957965 11 H 3.435826 4.111075 3.977801 2.723436 2.829774 12 C 2.673812 3.421536 2.723436 2.834982 3.515608 13 H 3.164907 3.957965 2.829774 3.515608 4.357931 14 C 2.090380 2.442967 2.438969 2.670921 3.162100 15 H 2.442718 2.513683 2.538925 3.419245 3.954930 16 H 2.438217 2.537451 3.133674 2.719767 2.825753 6 7 8 9 10 6 C 0.000000 7 H 1.071743 0.000000 8 H 1.072304 1.813410 0.000000 9 C 2.090380 2.442718 2.438217 0.000000 10 H 2.442967 2.513683 2.537451 1.071581 0.000000 11 H 2.438969 2.538925 3.133674 1.072243 1.814523 12 C 2.670921 3.419245 2.719767 1.382912 2.143276 13 H 3.162100 3.954930 2.825753 2.126570 2.472302 14 C 3.170898 4.018551 3.430574 2.387627 3.367669 15 H 4.018551 4.953803 4.107676 3.368437 4.270066 16 H 3.430574 4.107676 3.972751 2.643790 3.706035 11 12 13 14 15 11 H 0.000000 12 C 2.124360 0.000000 13 H 3.065878 1.074636 0.000000 14 C 2.643895 1.382765 2.127017 0.000000 15 H 3.706129 2.144157 2.474752 1.071743 0.000000 16 H 2.445999 2.124336 3.066313 1.072304 1.813410 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358296 0.155681 -0.807696 2 1 0 2.323207 -0.310392 -0.804586 3 1 0 1.360505 1.227377 -0.773497 4 6 0 0.247355 -0.503110 -1.301913 5 1 0 0.303179 -1.559443 -1.491345 6 6 0 -0.990676 0.108913 -1.233024 7 1 0 -1.877360 -0.391607 -1.567548 8 1 0 -1.046042 1.179503 -1.208410 9 6 0 -1.358296 -0.155681 0.807696 10 1 0 -2.323207 0.310392 0.804586 11 1 0 -1.360505 -1.227377 0.773497 12 6 0 -0.247355 0.503110 1.301913 13 1 0 -0.303179 1.559443 1.491345 14 6 0 0.990676 -0.108913 1.233024 15 1 0 1.877360 0.391607 1.567548 16 1 0 1.046042 -1.179503 1.208410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6094474 3.9952504 2.4959076 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0063664079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001337 -0.000090 0.000304 Ang= 0.16 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614710423 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003174923 -0.008689187 0.011222896 2 1 0.002167675 -0.000046460 -0.005258014 3 1 0.001917165 0.000388109 -0.002479304 4 6 0.002440439 0.007585730 -0.014123827 5 1 -0.000068634 0.000000477 0.000023416 6 6 -0.001204136 -0.008466301 0.011280752 7 1 0.000015613 -0.000242890 -0.005620938 8 1 -0.000795856 0.000332910 -0.003000414 9 6 0.003174923 0.008689187 -0.011222896 10 1 -0.002167675 0.000046460 0.005258014 11 1 -0.001917165 -0.000388109 0.002479304 12 6 -0.002440439 -0.007585730 0.014123827 13 1 0.000068634 -0.000000477 -0.000023416 14 6 0.001204136 0.008466301 -0.011280752 15 1 -0.000015613 0.000242890 0.005620938 16 1 0.000795856 -0.000332910 0.003000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.014123827 RMS 0.005622231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696459 RMS 0.001360730 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06221 0.00817 0.00820 0.01502 0.01517 Eigenvalues --- 0.01563 0.01637 0.01877 0.02061 0.02325 Eigenvalues --- 0.02710 0.02740 0.02939 0.03138 0.03815 Eigenvalues --- 0.05056 0.05239 0.05916 0.06087 0.06599 Eigenvalues --- 0.06663 0.06720 0.09848 0.12247 0.13300 Eigenvalues --- 0.13903 0.14140 0.17283 0.31580 0.32687 Eigenvalues --- 0.35454 0.36285 0.36522 0.38974 0.39044 Eigenvalues --- 0.39731 0.39779 0.39869 0.39900 0.42366 Eigenvalues --- 0.47468 0.53604 Eigenvectors required to have negative eigenvalues: R4 R10 D49 D20 D52 1 0.44982 -0.44982 -0.18510 -0.18510 -0.17504 D23 D44 D4 D45 D5 1 -0.17504 -0.16998 -0.16998 -0.16754 -0.16754 RFO step: Lambda0=0.000000000D+00 Lambda=-6.59805724D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.02484770 RMS(Int)= 0.00114085 Iteration 2 RMS(Cart)= 0.00093493 RMS(Int)= 0.00084389 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00084389 ClnCor: largest displacement from symmetrization is 7.49D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02500 0.00062 0.00000 0.00385 0.00399 2.02899 R2 2.02625 0.00031 0.00000 0.00189 0.00189 2.02814 R3 2.61332 0.00108 0.00000 0.00641 0.00641 2.61974 R4 3.95025 0.00037 0.00000 -0.07596 -0.07632 3.87393 R5 4.75017 0.00370 0.00000 0.14914 0.14931 4.89948 R6 2.03077 -0.00001 0.00000 0.00138 0.00138 2.03215 R7 2.61305 0.00100 0.00000 0.00669 0.00669 2.61973 R8 2.02530 0.00047 0.00000 0.00374 0.00387 2.02917 R9 2.02636 0.00030 0.00000 0.00182 0.00182 2.02818 R10 3.95025 0.00037 0.00000 -0.07596 -0.07632 3.87393 R11 4.75017 0.00370 0.00000 0.14914 0.14931 4.89948 R12 2.02500 0.00062 0.00000 0.00385 0.00399 2.02899 R13 2.02625 0.00031 0.00000 0.00189 0.00189 2.02814 R14 2.61332 0.00108 0.00000 0.00641 0.00641 2.61974 R15 2.03077 -0.00001 0.00000 0.00138 0.00138 2.03215 R16 2.61305 0.00100 0.00000 0.00669 0.00669 2.61973 R17 2.02530 0.00047 0.00000 0.00374 0.00387 2.02917 R18 2.02636 0.00030 0.00000 0.00182 0.00182 2.02818 A1 2.01836 -0.00080 0.00000 -0.01708 -0.01843 1.99993 A2 2.11438 0.00043 0.00000 -0.01679 -0.01949 2.09489 A3 1.67144 0.00090 0.00000 0.05561 0.05632 1.72775 A4 2.08196 -0.00060 0.00000 -0.00472 -0.00602 2.07594 A5 1.66668 -0.00028 0.00000 0.00224 0.00248 1.66916 A6 1.71864 0.00175 0.00000 0.03961 0.03904 1.75768 A7 1.28863 -0.00052 0.00000 -0.05291 -0.05307 1.23556 A8 2.08235 -0.00045 0.00000 -0.00946 -0.00937 2.07298 A9 2.08357 0.00040 0.00000 0.00822 0.00696 2.09053 A10 2.08330 -0.00054 0.00000 -0.01027 -0.01020 2.07310 A11 2.11587 0.00037 0.00000 -0.01764 -0.02020 2.09567 A12 2.08205 -0.00060 0.00000 -0.00529 -0.00655 2.07550 A13 1.72143 0.00152 0.00000 0.03696 0.03640 1.75783 A14 2.01608 -0.00070 0.00000 -0.01536 -0.01676 1.99933 A15 1.67107 0.00106 0.00000 0.05586 0.05657 1.72764 A16 1.66583 -0.00028 0.00000 0.00355 0.00380 1.66962 A17 1.28884 -0.00060 0.00000 -0.05309 -0.05325 1.23559 A18 1.67144 0.00090 0.00000 0.05561 0.05632 1.72775 A19 1.66668 -0.00028 0.00000 0.00224 0.00248 1.66916 A20 1.71864 0.00175 0.00000 0.03961 0.03904 1.75768 A21 2.01836 -0.00080 0.00000 -0.01708 -0.01843 1.99993 A22 2.11438 0.00043 0.00000 -0.01679 -0.01949 2.09489 A23 2.08196 -0.00060 0.00000 -0.00472 -0.00602 2.07594 A24 1.28863 -0.00052 0.00000 -0.05291 -0.05307 1.23556 A25 2.08235 -0.00045 0.00000 -0.00946 -0.00937 2.07298 A26 2.08357 0.00040 0.00000 0.00822 0.00696 2.09053 A27 2.08330 -0.00054 0.00000 -0.01027 -0.01020 2.07310 A28 1.72143 0.00152 0.00000 0.03696 0.03640 1.75783 A29 1.67107 0.00106 0.00000 0.05586 0.05657 1.72764 A30 1.66583 -0.00028 0.00000 0.00355 0.00380 1.66962 A31 2.11587 0.00037 0.00000 -0.01764 -0.02020 2.09567 A32 2.08205 -0.00060 0.00000 -0.00529 -0.00655 2.07550 A33 2.01608 -0.00070 0.00000 -0.01536 -0.01676 1.99933 A34 1.28884 -0.00060 0.00000 -0.05309 -0.05325 1.23559 D1 1.35150 0.00038 0.00000 0.02961 0.02934 1.38084 D2 -2.18215 -0.00239 0.00000 -0.07683 -0.07526 -2.25740 D3 -0.37514 0.00039 0.00000 0.00223 0.00242 -0.37272 D4 0.22799 0.00178 0.00000 0.06459 0.06400 0.29198 D5 3.09091 -0.00067 0.00000 0.01681 0.01578 3.10668 D6 2.96358 -0.00112 0.00000 -0.04847 -0.04798 2.91561 D7 -0.45668 -0.00358 0.00000 -0.09625 -0.09620 -0.55288 D8 -1.55304 -0.00056 0.00000 -0.02326 -0.02318 -1.57622 D9 1.30988 -0.00302 0.00000 -0.07104 -0.07140 1.23848 D10 3.12232 0.00026 0.00000 0.02458 0.02483 -3.13604 D11 0.97831 -0.00071 0.00000 0.02107 0.02015 0.99845 D12 -1.05304 -0.00012 0.00000 0.02739 0.02683 -1.02621 D13 1.08846 0.00097 0.00000 0.03281 0.03348 1.12194 D14 -1.05555 0.00000 0.00000 0.02930 0.02880 -1.02675 D15 -3.08690 0.00060 0.00000 0.03562 0.03549 -3.05141 D16 -1.01891 0.00130 0.00000 0.02922 0.03072 -0.98819 D17 3.12027 0.00033 0.00000 0.02571 0.02604 -3.13688 D18 1.08892 0.00093 0.00000 0.03203 0.03273 1.12165 D19 0.83347 -0.00114 0.00000 -0.01868 -0.01932 0.81415 D20 -3.09428 0.00077 0.00000 -0.01375 -0.01274 -3.10702 D21 0.45580 0.00358 0.00000 0.09762 0.09750 0.55330 D22 -1.31145 0.00315 0.00000 0.07259 0.07289 -1.23856 D23 -0.23151 -0.00167 0.00000 -0.06143 -0.06084 -0.29235 D24 -2.96462 0.00113 0.00000 0.04994 0.04941 -2.91521 D25 1.55132 0.00070 0.00000 0.02491 0.02480 1.57611 D26 2.18552 0.00226 0.00000 0.07382 0.07222 2.25774 D27 -1.35005 -0.00044 0.00000 -0.03132 -0.03116 -1.38121 D28 0.37504 -0.00034 0.00000 -0.00219 -0.00236 0.37268 D29 -3.12232 -0.00026 0.00000 -0.02458 -0.02483 3.13604 D30 -1.08846 -0.00097 0.00000 -0.03281 -0.03348 -1.12194 D31 1.01891 -0.00130 0.00000 -0.02922 -0.03072 0.98819 D32 -0.97831 0.00071 0.00000 -0.02107 -0.02015 -0.99845 D33 1.05555 0.00000 0.00000 -0.02930 -0.02880 1.02675 D34 -3.12027 -0.00033 0.00000 -0.02571 -0.02604 3.13688 D35 1.05304 0.00012 0.00000 -0.02739 -0.02683 1.02621 D36 3.08690 -0.00060 0.00000 -0.03562 -0.03549 3.05141 D37 -1.08892 -0.00093 0.00000 -0.03203 -0.03273 -1.12165 D38 -0.83347 0.00114 0.00000 0.01868 0.01932 -0.81415 D39 0.37514 -0.00039 0.00000 -0.00223 -0.00242 0.37272 D40 -1.35150 -0.00038 0.00000 -0.02961 -0.02934 -1.38084 D41 2.18215 0.00239 0.00000 0.07683 0.07526 2.25740 D42 1.55304 0.00056 0.00000 0.02326 0.02318 1.57622 D43 -1.30988 0.00302 0.00000 0.07104 0.07140 -1.23848 D44 -0.22799 -0.00178 0.00000 -0.06459 -0.06400 -0.29198 D45 -3.09091 0.00067 0.00000 -0.01681 -0.01578 -3.10668 D46 -2.96358 0.00112 0.00000 0.04847 0.04798 -2.91561 D47 0.45668 0.00358 0.00000 0.09625 0.09620 0.55288 D48 1.31145 -0.00315 0.00000 -0.07259 -0.07289 1.23856 D49 3.09428 -0.00077 0.00000 0.01375 0.01274 3.10702 D50 -0.45580 -0.00358 0.00000 -0.09762 -0.09750 -0.55330 D51 -1.55132 -0.00070 0.00000 -0.02491 -0.02480 -1.57611 D52 0.23151 0.00167 0.00000 0.06143 0.06084 0.29235 D53 2.96462 -0.00113 0.00000 -0.04994 -0.04941 2.91521 D54 -0.37504 0.00034 0.00000 0.00219 0.00236 -0.37268 D55 -2.18552 -0.00226 0.00000 -0.07382 -0.07222 -2.25774 D56 1.35005 0.00044 0.00000 0.03132 0.03116 1.38121 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.083687 0.001800 NO RMS Displacement 0.024543 0.001200 NO Predicted change in Energy=-3.962564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359760 0.137324 -0.788151 2 1 0 2.324659 -0.330793 -0.839665 3 1 0 1.384310 1.210125 -0.769464 4 6 0 0.250454 -0.499130 -1.323134 5 1 0 0.309921 -1.551615 -1.535630 6 6 0 -0.999588 0.090762 -1.217026 7 1 0 -1.866568 -0.412768 -1.601509 8 1 0 -1.069663 1.161737 -1.216054 9 6 0 -1.359760 -0.137324 0.788151 10 1 0 -2.324659 0.330793 0.839665 11 1 0 -1.384310 -1.210125 0.769464 12 6 0 -0.250454 0.499130 1.323134 13 1 0 -0.309921 1.551615 1.535630 14 6 0 0.999588 -0.090762 1.217026 15 1 0 1.866568 0.412768 1.601509 16 1 0 1.069663 -1.161737 1.216054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073693 0.000000 3 H 1.073245 1.806547 0.000000 4 C 1.386305 2.136447 2.124555 0.000000 5 H 2.124477 2.456408 3.060805 1.075367 0.000000 6 C 2.398464 3.372051 2.671377 1.386304 2.124553 7 H 3.372439 4.260693 3.727504 2.136991 2.457319 8 H 2.671072 3.727028 2.494749 2.124301 3.060663 9 C 3.155305 4.032637 3.430992 2.679780 3.191867 10 H 4.032637 4.987384 4.137508 3.463767 4.015782 11 H 3.430992 4.137508 3.986373 2.748988 2.881059 12 C 2.679780 3.463767 2.748988 2.872311 3.562599 13 H 3.191867 4.015782 2.881059 3.562599 4.409862 14 C 2.049995 2.458334 2.405506 2.679623 3.191684 15 H 2.458291 2.592694 2.547521 3.463657 4.015419 16 H 2.405941 2.547835 3.109182 2.749114 2.881142 6 7 8 9 10 6 C 0.000000 7 H 1.073789 0.000000 8 H 1.073265 1.806293 0.000000 9 C 2.049995 2.458291 2.405941 0.000000 10 H 2.458334 2.592694 2.547835 1.073693 0.000000 11 H 2.405506 2.547521 3.109182 1.073245 1.806547 12 C 2.679623 3.463657 2.749114 1.386305 2.136447 13 H 3.191684 4.015419 2.881142 2.124477 2.456408 14 C 3.155038 4.032701 3.430807 2.398464 3.372051 15 H 4.032701 4.987698 4.137762 3.372439 4.260693 16 H 3.430807 4.137762 3.986276 2.671072 3.727028 11 12 13 14 15 11 H 0.000000 12 C 2.124555 0.000000 13 H 3.060805 1.075367 0.000000 14 C 2.671377 1.386304 2.124553 0.000000 15 H 3.727504 2.136991 2.457319 1.073789 0.000000 16 H 2.494749 2.124301 3.060663 1.073265 1.806293 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.359760 0.137324 -0.788151 2 1 0 2.324659 -0.330793 -0.839665 3 1 0 1.384310 1.210125 -0.769464 4 6 0 0.250454 -0.499130 -1.323134 5 1 0 0.309921 -1.551615 -1.535630 6 6 0 -0.999588 0.090762 -1.217026 7 1 0 -1.866568 -0.412768 -1.601509 8 1 0 -1.069663 1.161737 -1.216054 9 6 0 -1.359760 -0.137324 0.788151 10 1 0 -2.324659 0.330793 0.839665 11 1 0 -1.384310 -1.210125 0.769464 12 6 0 -0.250454 0.499130 1.323134 13 1 0 -0.309921 1.551615 1.535630 14 6 0 0.999588 -0.090762 1.217026 15 1 0 1.866568 0.412768 1.601509 16 1 0 1.069663 -1.161737 1.216054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6112214 4.0030766 2.4791814 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8308089725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001091 -0.000003 0.000240 Ang= 0.13 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618615012 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0016 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 -0.001007760 -0.002633885 0.004646992 2 1 0.001031885 -0.000297134 -0.001742858 3 1 0.001016443 0.000205340 -0.001457059 4 6 0.000653941 0.003272968 -0.004157853 5 1 0.000032874 0.000097804 -0.000199927 6 6 -0.000673645 -0.002531024 0.004648139 7 1 -0.000232638 -0.000366226 -0.001974389 8 1 -0.000451685 0.000180100 -0.001669355 9 6 0.001007760 0.002633885 -0.004646992 10 1 -0.001031885 0.000297134 0.001742858 11 1 -0.001016443 -0.000205340 0.001457059 12 6 -0.000653941 -0.003272968 0.004157853 13 1 -0.000032874 -0.000097804 0.000199927 14 6 0.000673645 0.002531024 -0.004648139 15 1 0.000232638 0.000366226 0.001974389 16 1 0.000451685 -0.000180100 0.001669355 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648139 RMS 0.002051315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362158 RMS 0.000532735 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06168 0.00815 0.00909 0.01496 0.01512 Eigenvalues --- 0.01559 0.01623 0.01780 0.02096 0.02290 Eigenvalues --- 0.02683 0.02720 0.02912 0.03110 0.03835 Eigenvalues --- 0.04959 0.05147 0.05806 0.05964 0.06454 Eigenvalues --- 0.06542 0.06597 0.09776 0.12136 0.13167 Eigenvalues --- 0.13676 0.13906 0.16971 0.31449 0.32622 Eigenvalues --- 0.35446 0.36010 0.36221 0.38966 0.39043 Eigenvalues --- 0.39728 0.39778 0.39867 0.39899 0.42321 Eigenvalues --- 0.47456 0.53613 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 -0.45550 0.45550 -0.18094 -0.18094 -0.17043 D23 D44 D4 D45 D5 1 -0.17043 -0.16544 -0.16544 -0.16349 -0.16349 RFO step: Lambda0=0.000000000D+00 Lambda=-1.29712661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548700 RMS(Int)= 0.00044108 Iteration 2 RMS(Cart)= 0.00035100 RMS(Int)= 0.00030746 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00030746 ClnCor: largest displacement from symmetrization is 1.58D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 0.00069 0.00000 0.00355 0.00357 2.03255 R2 2.02814 0.00020 0.00000 0.00161 0.00161 2.02975 R3 2.61974 0.00084 0.00000 0.00373 0.00373 2.62347 R4 3.87393 -0.00015 0.00000 -0.04110 -0.04135 3.83258 R5 4.89948 0.00116 0.00000 0.08711 0.08729 4.98677 R6 2.03215 -0.00005 0.00000 0.00089 0.00089 2.03304 R7 2.61973 0.00083 0.00000 0.00388 0.00388 2.62361 R8 2.02917 0.00062 0.00000 0.00341 0.00342 2.03258 R9 2.02818 0.00021 0.00000 0.00157 0.00157 2.02974 R10 3.87393 -0.00015 0.00000 -0.04110 -0.04135 3.83258 R11 4.89948 0.00116 0.00000 0.08711 0.08729 4.98677 R12 2.02899 0.00069 0.00000 0.00355 0.00357 2.03255 R13 2.02814 0.00020 0.00000 0.00161 0.00161 2.02975 R14 2.61974 0.00084 0.00000 0.00373 0.00373 2.62347 R15 2.03215 -0.00005 0.00000 0.00089 0.00089 2.03304 R16 2.61973 0.00083 0.00000 0.00388 0.00388 2.62361 R17 2.02917 0.00062 0.00000 0.00341 0.00342 2.03258 R18 2.02818 0.00021 0.00000 0.00157 0.00157 2.02974 A1 1.99993 -0.00037 0.00000 -0.01195 -0.01270 1.98723 A2 2.09489 0.00029 0.00000 -0.01422 -0.01485 2.08004 A3 1.72775 0.00026 0.00000 0.02891 0.02918 1.75693 A4 2.07594 -0.00041 0.00000 -0.00409 -0.00465 2.07129 A5 1.66916 0.00038 0.00000 0.01656 0.01664 1.68579 A6 1.75768 0.00034 0.00000 0.01564 0.01540 1.77308 A7 1.23556 -0.00022 0.00000 -0.03262 -0.03272 1.20284 A8 2.07298 -0.00036 0.00000 -0.00956 -0.00954 2.06344 A9 2.09053 0.00053 0.00000 0.01264 0.01231 2.10283 A10 2.07310 -0.00036 0.00000 -0.00983 -0.00981 2.06329 A11 2.09567 0.00022 0.00000 -0.01551 -0.01612 2.07954 A12 2.07550 -0.00038 0.00000 -0.00309 -0.00363 2.07187 A13 1.75783 0.00033 0.00000 0.01528 0.01506 1.77289 A14 1.99933 -0.00034 0.00000 -0.01127 -0.01202 1.98731 A15 1.72764 0.00028 0.00000 0.02926 0.02954 1.75719 A16 1.66962 0.00036 0.00000 0.01579 0.01585 1.68547 A17 1.23559 -0.00022 0.00000 -0.03286 -0.03297 1.20262 A18 1.72775 0.00026 0.00000 0.02891 0.02918 1.75693 A19 1.66916 0.00038 0.00000 0.01656 0.01664 1.68579 A20 1.75768 0.00034 0.00000 0.01564 0.01540 1.77308 A21 1.99993 -0.00037 0.00000 -0.01195 -0.01270 1.98723 A22 2.09489 0.00029 0.00000 -0.01422 -0.01485 2.08004 A23 2.07594 -0.00041 0.00000 -0.00409 -0.00465 2.07129 A24 1.23556 -0.00022 0.00000 -0.03262 -0.03272 1.20284 A25 2.07298 -0.00036 0.00000 -0.00956 -0.00954 2.06344 A26 2.09053 0.00053 0.00000 0.01264 0.01231 2.10283 A27 2.07310 -0.00036 0.00000 -0.00983 -0.00981 2.06329 A28 1.75783 0.00033 0.00000 0.01528 0.01506 1.77289 A29 1.72764 0.00028 0.00000 0.02926 0.02954 1.75719 A30 1.66962 0.00036 0.00000 0.01579 0.01585 1.68547 A31 2.09567 0.00022 0.00000 -0.01551 -0.01612 2.07954 A32 2.07550 -0.00038 0.00000 -0.00309 -0.00363 2.07187 A33 1.99933 -0.00034 0.00000 -0.01127 -0.01202 1.98731 A34 1.23559 -0.00022 0.00000 -0.03286 -0.03297 1.20262 D1 1.38084 0.00046 0.00000 0.02680 0.02666 1.40751 D2 -2.25740 -0.00069 0.00000 -0.03614 -0.03542 -2.29282 D3 -0.37272 -0.00001 0.00000 -0.00322 -0.00312 -0.37585 D4 0.29198 0.00052 0.00000 0.03086 0.03058 0.32257 D5 3.10668 -0.00019 0.00000 0.00600 0.00550 3.11218 D6 2.91561 -0.00065 0.00000 -0.03715 -0.03691 2.87870 D7 -0.55288 -0.00136 0.00000 -0.06201 -0.06200 -0.61488 D8 -1.57622 -0.00012 0.00000 -0.00928 -0.00925 -1.58547 D9 1.23848 -0.00084 0.00000 -0.03414 -0.03433 1.20414 D10 -3.13604 0.00031 0.00000 0.02522 0.02529 -3.11075 D11 0.99845 -0.00012 0.00000 0.02732 0.02727 1.02572 D12 -1.02621 0.00009 0.00000 0.02990 0.02982 -0.99639 D13 1.12194 0.00056 0.00000 0.02839 0.02844 1.15038 D14 -1.02675 0.00013 0.00000 0.03050 0.03041 -0.99634 D15 -3.05141 0.00034 0.00000 0.03308 0.03297 -3.01845 D16 -0.98819 0.00081 0.00000 0.02446 0.02466 -0.96352 D17 -3.13688 0.00037 0.00000 0.02657 0.02664 -3.11024 D18 1.12165 0.00059 0.00000 0.02915 0.02919 1.15084 D19 0.81415 -0.00031 0.00000 0.00299 0.00274 0.81689 D20 -3.10702 0.00020 0.00000 -0.00553 -0.00503 -3.11206 D21 0.55330 0.00134 0.00000 0.06138 0.06138 0.61468 D22 -1.23856 0.00084 0.00000 0.03434 0.03452 -1.20404 D23 -0.29235 -0.00051 0.00000 -0.03034 -0.03007 -0.32241 D24 -2.91521 0.00063 0.00000 0.03657 0.03634 -2.87887 D25 1.57611 0.00013 0.00000 0.00953 0.00949 1.58560 D26 2.25774 0.00068 0.00000 0.03560 0.03486 2.29260 D27 -1.38121 -0.00043 0.00000 -0.02617 -0.02603 -1.40724 D28 0.37268 0.00002 0.00000 0.00330 0.00322 0.37589 D29 3.13604 -0.00031 0.00000 -0.02522 -0.02529 3.11075 D30 -1.12194 -0.00056 0.00000 -0.02839 -0.02844 -1.15038 D31 0.98819 -0.00081 0.00000 -0.02446 -0.02466 0.96352 D32 -0.99845 0.00012 0.00000 -0.02732 -0.02727 -1.02572 D33 1.02675 -0.00013 0.00000 -0.03050 -0.03041 0.99634 D34 3.13688 -0.00037 0.00000 -0.02657 -0.02664 3.11024 D35 1.02621 -0.00009 0.00000 -0.02990 -0.02982 0.99639 D36 3.05141 -0.00034 0.00000 -0.03308 -0.03297 3.01845 D37 -1.12165 -0.00059 0.00000 -0.02915 -0.02919 -1.15084 D38 -0.81415 0.00031 0.00000 -0.00299 -0.00274 -0.81689 D39 0.37272 0.00001 0.00000 0.00322 0.00312 0.37585 D40 -1.38084 -0.00046 0.00000 -0.02680 -0.02666 -1.40751 D41 2.25740 0.00069 0.00000 0.03614 0.03542 2.29282 D42 1.57622 0.00012 0.00000 0.00928 0.00925 1.58547 D43 -1.23848 0.00084 0.00000 0.03414 0.03433 -1.20414 D44 -0.29198 -0.00052 0.00000 -0.03086 -0.03058 -0.32257 D45 -3.10668 0.00019 0.00000 -0.00600 -0.00550 -3.11218 D46 -2.91561 0.00065 0.00000 0.03715 0.03691 -2.87870 D47 0.55288 0.00136 0.00000 0.06201 0.06200 0.61488 D48 1.23856 -0.00084 0.00000 -0.03434 -0.03452 1.20404 D49 3.10702 -0.00020 0.00000 0.00553 0.00503 3.11206 D50 -0.55330 -0.00134 0.00000 -0.06138 -0.06138 -0.61468 D51 -1.57611 -0.00013 0.00000 -0.00953 -0.00949 -1.58560 D52 0.29235 0.00051 0.00000 0.03034 0.03007 0.32241 D53 2.91521 -0.00063 0.00000 -0.03657 -0.03634 2.87887 D54 -0.37268 -0.00002 0.00000 -0.00330 -0.00322 -0.37589 D55 -2.25774 -0.00068 0.00000 -0.03560 -0.03486 -2.29260 D56 1.38121 0.00043 0.00000 0.02617 0.02603 1.40724 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.047301 0.001800 NO RMS Displacement 0.015419 0.001200 NO Predicted change in Energy=-7.034102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363823 0.131942 -0.776680 2 1 0 2.324650 -0.344286 -0.859692 3 1 0 1.409341 1.205072 -0.776809 4 6 0 0.251286 -0.487717 -1.329494 5 1 0 0.312242 -1.538502 -1.552123 6 6 0 -1.007302 0.085621 -1.207960 7 1 0 -1.858370 -0.426494 -1.620673 8 1 0 -1.091021 1.156194 -1.231231 9 6 0 -1.363823 -0.131942 0.776680 10 1 0 -2.324650 0.344286 0.859692 11 1 0 -1.409341 -1.205072 0.776809 12 6 0 -0.251286 0.487717 1.329494 13 1 0 -0.312242 1.538502 1.552123 14 6 0 1.007302 -0.085621 1.207960 15 1 0 1.858370 0.426494 1.620673 16 1 0 1.091021 -1.156194 1.231231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075580 0.000000 3 H 1.074095 1.801436 0.000000 4 C 1.388280 2.130757 2.124168 0.000000 5 H 2.120735 2.440369 3.054822 1.075838 0.000000 6 C 2.410474 3.377575 2.698004 1.388356 2.120712 7 H 3.377381 4.252470 3.748606 2.130535 2.439839 8 H 2.698513 3.749172 2.541791 2.124592 3.055079 9 C 3.150019 4.040747 3.448388 2.677895 3.195454 10 H 4.040747 5.004637 4.166747 3.481408 4.039175 11 H 3.448388 4.166747 4.020883 2.776471 2.915295 12 C 2.677895 3.481408 2.776471 2.876502 3.567470 13 H 3.195454 4.039175 2.915295 3.567470 4.415231 14 C 2.028112 2.465258 2.401423 2.678043 3.195626 15 H 2.465490 2.638888 2.560416 3.481664 4.039598 16 H 2.401130 2.559881 3.115948 2.776568 2.915427 6 7 8 9 10 6 C 0.000000 7 H 1.075598 0.000000 8 H 1.074094 1.801497 0.000000 9 C 2.028112 2.465490 2.401130 0.000000 10 H 2.465258 2.638888 2.559881 1.075580 0.000000 11 H 2.401423 2.560416 3.115948 1.074095 1.801436 12 C 2.678043 3.481664 2.776568 1.388280 2.130757 13 H 3.195626 4.039598 2.915427 2.120735 2.440369 14 C 3.150337 4.040970 3.448873 2.410474 3.377575 15 H 4.040970 5.004804 4.167101 3.377381 4.252470 16 H 3.448873 4.167101 4.021464 2.698513 3.749172 11 12 13 14 15 11 H 0.000000 12 C 2.124168 0.000000 13 H 3.054822 1.075838 0.000000 14 C 2.698004 1.388356 2.120712 0.000000 15 H 3.748606 2.130535 2.439839 1.075598 0.000000 16 H 2.541791 2.124592 3.055079 1.074094 1.801497 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363823 0.131942 -0.776680 2 1 0 2.324650 -0.344286 -0.859692 3 1 0 1.409341 1.205072 -0.776809 4 6 0 0.251286 -0.487717 -1.329494 5 1 0 0.312242 -1.538502 -1.552123 6 6 0 -1.007302 0.085621 -1.207960 7 1 0 -1.858370 -0.426494 -1.620673 8 1 0 -1.091021 1.156194 -1.231231 9 6 0 -1.363823 -0.131942 0.776680 10 1 0 -2.324650 0.344286 0.859692 11 1 0 -1.409341 -1.205072 0.776809 12 6 0 -0.251286 0.487717 1.329494 13 1 0 -0.312242 1.538502 1.552123 14 6 0 1.007302 -0.085621 1.207960 15 1 0 1.858370 0.426494 1.620673 16 1 0 1.091021 -1.156194 1.231231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935045 4.0227193 2.4708977 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7098443205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000670 -0.000008 -0.000079 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619286240 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061292 0.000058883 0.000453814 2 1 0.000101717 -0.000316284 0.000250219 3 1 0.000232233 0.000137516 0.000380166 4 6 0.000105068 -0.000703105 -0.000700576 5 1 0.000046930 0.000026436 -0.000260388 6 6 -0.000064074 -0.000050477 0.000461978 7 1 -0.000191821 -0.000290009 0.000222098 8 1 -0.000309718 0.000117955 0.000242062 9 6 0.000061292 -0.000058883 -0.000453814 10 1 -0.000101717 0.000316284 -0.000250219 11 1 -0.000232233 -0.000137516 -0.000380166 12 6 -0.000105068 0.000703105 0.000700576 13 1 -0.000046930 -0.000026436 0.000260388 14 6 0.000064074 0.000050477 -0.000461978 15 1 0.000191821 0.000290009 -0.000222098 16 1 0.000309718 -0.000117955 -0.000242062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703105 RMS 0.000304766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671704 RMS 0.000191322 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06132 0.00813 0.00937 0.01462 0.01493 Eigenvalues --- 0.01509 0.01616 0.01680 0.02231 0.02272 Eigenvalues --- 0.02666 0.02706 0.02893 0.03091 0.03925 Eigenvalues --- 0.04897 0.05088 0.05737 0.05892 0.06390 Eigenvalues --- 0.06472 0.06531 0.09725 0.12101 0.13102 Eigenvalues --- 0.13568 0.13793 0.16829 0.31387 0.32588 Eigenvalues --- 0.35440 0.35829 0.36014 0.38960 0.39042 Eigenvalues --- 0.39726 0.39777 0.39867 0.39898 0.42287 Eigenvalues --- 0.47451 0.53628 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 0.45897 -0.45897 0.17809 0.17809 0.16741 D23 D44 D4 D45 D5 1 0.16741 0.16245 0.16245 0.16065 0.16065 RFO step: Lambda0=0.000000000D+00 Lambda=-9.44303115D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00656510 RMS(Int)= 0.00002683 Iteration 2 RMS(Cart)= 0.00002558 RMS(Int)= 0.00001232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001232 ClnCor: largest displacement from symmetrization is 3.86D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03255 0.00017 0.00000 0.00135 0.00135 2.03390 R2 2.02975 0.00015 0.00000 0.00015 0.00015 2.02990 R3 2.62347 0.00067 0.00000 0.00253 0.00253 2.62600 R4 3.83258 -0.00034 0.00000 -0.02096 -0.02097 3.81161 R5 4.98677 -0.00015 0.00000 -0.00709 -0.00708 4.97970 R6 2.03304 0.00003 0.00000 0.00005 0.00005 2.03309 R7 2.62361 0.00060 0.00000 0.00233 0.00233 2.62594 R8 2.03258 0.00017 0.00000 0.00129 0.00128 2.03387 R9 2.02974 0.00014 0.00000 0.00014 0.00014 2.02989 R10 3.83258 -0.00034 0.00000 -0.02096 -0.02097 3.81161 R11 4.98677 -0.00015 0.00000 -0.00709 -0.00708 4.97970 R12 2.03255 0.00017 0.00000 0.00135 0.00135 2.03390 R13 2.02975 0.00015 0.00000 0.00015 0.00015 2.02990 R14 2.62347 0.00067 0.00000 0.00253 0.00253 2.62600 R15 2.03304 0.00003 0.00000 0.00005 0.00005 2.03309 R16 2.62361 0.00060 0.00000 0.00233 0.00233 2.62594 R17 2.03258 0.00017 0.00000 0.00129 0.00128 2.03387 R18 2.02974 0.00014 0.00000 0.00014 0.00014 2.02989 A1 1.98723 0.00001 0.00000 -0.00045 -0.00045 1.98678 A2 2.08004 -0.00014 0.00000 -0.00487 -0.00487 2.07518 A3 1.75693 0.00002 0.00000 0.00225 0.00225 1.75918 A4 2.07129 0.00019 0.00000 0.00440 0.00440 2.07569 A5 1.68579 -0.00027 0.00000 -0.00754 -0.00755 1.67825 A6 1.77308 0.00014 0.00000 0.00668 0.00668 1.77976 A7 1.20284 -0.00005 0.00000 -0.00435 -0.00435 1.19848 A8 2.06344 0.00010 0.00000 0.00109 0.00111 2.06454 A9 2.10283 -0.00022 0.00000 -0.00264 -0.00268 2.10015 A10 2.06329 0.00010 0.00000 0.00125 0.00127 2.06456 A11 2.07954 -0.00011 0.00000 -0.00431 -0.00431 2.07524 A12 2.07187 0.00015 0.00000 0.00349 0.00349 2.07537 A13 1.77289 0.00016 0.00000 0.00663 0.00663 1.77952 A14 1.98731 0.00001 0.00000 -0.00028 -0.00027 1.98704 A15 1.75719 -0.00001 0.00000 0.00179 0.00179 1.75898 A16 1.68547 -0.00025 0.00000 -0.00673 -0.00673 1.67874 A17 1.20262 -0.00002 0.00000 -0.00396 -0.00397 1.19865 A18 1.75693 0.00002 0.00000 0.00225 0.00225 1.75918 A19 1.68579 -0.00027 0.00000 -0.00754 -0.00755 1.67825 A20 1.77308 0.00014 0.00000 0.00668 0.00668 1.77976 A21 1.98723 0.00001 0.00000 -0.00045 -0.00045 1.98678 A22 2.08004 -0.00014 0.00000 -0.00487 -0.00487 2.07518 A23 2.07129 0.00019 0.00000 0.00440 0.00440 2.07569 A24 1.20284 -0.00005 0.00000 -0.00435 -0.00435 1.19848 A25 2.06344 0.00010 0.00000 0.00109 0.00111 2.06454 A26 2.10283 -0.00022 0.00000 -0.00264 -0.00268 2.10015 A27 2.06329 0.00010 0.00000 0.00125 0.00127 2.06456 A28 1.77289 0.00016 0.00000 0.00663 0.00663 1.77952 A29 1.75719 -0.00001 0.00000 0.00179 0.00179 1.75898 A30 1.68547 -0.00025 0.00000 -0.00673 -0.00673 1.67874 A31 2.07954 -0.00011 0.00000 -0.00431 -0.00431 2.07524 A32 2.07187 0.00015 0.00000 0.00349 0.00349 2.07537 A33 1.98731 0.00001 0.00000 -0.00028 -0.00027 1.98704 A34 1.20262 -0.00002 0.00000 -0.00396 -0.00397 1.19865 D1 1.40751 -0.00036 0.00000 -0.01033 -0.01033 1.39717 D2 -2.29282 -0.00019 0.00000 -0.01042 -0.01040 -2.30322 D3 -0.37585 -0.00006 0.00000 -0.00278 -0.00278 -0.37863 D4 0.32257 -0.00009 0.00000 -0.00597 -0.00598 0.31659 D5 3.11218 -0.00015 0.00000 -0.00664 -0.00666 3.10553 D6 2.87870 0.00002 0.00000 -0.00778 -0.00779 2.87091 D7 -0.61488 -0.00004 0.00000 -0.00846 -0.00847 -0.62334 D8 -1.58547 -0.00015 0.00000 -0.01112 -0.01111 -1.59658 D9 1.20414 -0.00020 0.00000 -0.01180 -0.01179 1.19236 D10 -3.11075 -0.00002 0.00000 0.00438 0.00440 -3.10636 D11 1.02572 0.00004 0.00000 0.00601 0.00601 1.03173 D12 -0.99639 0.00010 0.00000 0.00769 0.00768 -0.98871 D13 1.15038 0.00004 0.00000 0.00636 0.00637 1.15675 D14 -0.99634 0.00010 0.00000 0.00799 0.00798 -0.98835 D15 -3.01845 0.00016 0.00000 0.00967 0.00966 -3.00879 D16 -0.96352 -0.00012 0.00000 0.00233 0.00237 -0.96115 D17 -3.11024 -0.00006 0.00000 0.00397 0.00398 -3.10625 D18 1.15084 0.00000 0.00000 0.00564 0.00566 1.15650 D19 0.81689 -0.00001 0.00000 0.00218 0.00215 0.81904 D20 -3.11206 0.00015 0.00000 0.00703 0.00704 -3.10501 D21 0.61468 0.00005 0.00000 0.00912 0.00912 0.62380 D22 -1.20404 0.00020 0.00000 0.01183 0.01182 -1.19222 D23 -0.32241 0.00009 0.00000 0.00632 0.00633 -0.31608 D24 -2.87887 0.00000 0.00000 0.00841 0.00841 -2.87046 D25 1.58560 0.00014 0.00000 0.01112 0.01111 1.59671 D26 2.29260 0.00020 0.00000 0.01019 0.01018 2.30278 D27 -1.40724 0.00034 0.00000 0.00950 0.00950 -1.39774 D28 0.37589 0.00006 0.00000 0.00270 0.00270 0.37859 D29 3.11075 0.00002 0.00000 -0.00438 -0.00440 3.10636 D30 -1.15038 -0.00004 0.00000 -0.00636 -0.00637 -1.15675 D31 0.96352 0.00012 0.00000 -0.00233 -0.00237 0.96115 D32 -1.02572 -0.00004 0.00000 -0.00601 -0.00601 -1.03173 D33 0.99634 -0.00010 0.00000 -0.00799 -0.00798 0.98835 D34 3.11024 0.00006 0.00000 -0.00397 -0.00398 3.10625 D35 0.99639 -0.00010 0.00000 -0.00769 -0.00768 0.98871 D36 3.01845 -0.00016 0.00000 -0.00967 -0.00966 3.00879 D37 -1.15084 0.00000 0.00000 -0.00564 -0.00566 -1.15650 D38 -0.81689 0.00001 0.00000 -0.00218 -0.00215 -0.81904 D39 0.37585 0.00006 0.00000 0.00278 0.00278 0.37863 D40 -1.40751 0.00036 0.00000 0.01033 0.01033 -1.39717 D41 2.29282 0.00019 0.00000 0.01042 0.01040 2.30322 D42 1.58547 0.00015 0.00000 0.01112 0.01111 1.59658 D43 -1.20414 0.00020 0.00000 0.01180 0.01179 -1.19236 D44 -0.32257 0.00009 0.00000 0.00597 0.00598 -0.31659 D45 -3.11218 0.00015 0.00000 0.00664 0.00666 -3.10553 D46 -2.87870 -0.00002 0.00000 0.00778 0.00779 -2.87091 D47 0.61488 0.00004 0.00000 0.00846 0.00847 0.62334 D48 1.20404 -0.00020 0.00000 -0.01183 -0.01182 1.19222 D49 3.11206 -0.00015 0.00000 -0.00703 -0.00704 3.10501 D50 -0.61468 -0.00005 0.00000 -0.00912 -0.00912 -0.62380 D51 -1.58560 -0.00014 0.00000 -0.01112 -0.01111 -1.59671 D52 0.32241 -0.00009 0.00000 -0.00632 -0.00633 0.31608 D53 2.87887 0.00000 0.00000 -0.00841 -0.00841 2.87046 D54 -0.37589 -0.00006 0.00000 -0.00270 -0.00270 -0.37859 D55 -2.29260 -0.00020 0.00000 -0.01019 -0.01018 -2.30278 D56 1.40724 -0.00034 0.00000 -0.00950 -0.00950 1.39774 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.022226 0.001800 NO RMS Displacement 0.006561 0.001200 NO Predicted change in Energy=-4.749013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363114 0.128094 -0.771562 2 1 0 2.322821 -0.351740 -0.855990 3 1 0 1.413255 1.201086 -0.766305 4 6 0 0.251619 -0.490148 -1.331384 5 1 0 0.314487 -1.538707 -1.563884 6 6 0 -1.008381 0.081556 -1.202916 7 1 0 -1.858083 -0.433952 -1.615990 8 1 0 -1.097562 1.151818 -1.223518 9 6 0 -1.363114 -0.128094 0.771562 10 1 0 -2.322821 0.351740 0.855990 11 1 0 -1.413255 -1.201086 0.766305 12 6 0 -0.251619 0.490148 1.331384 13 1 0 -0.314487 1.538707 1.563884 14 6 0 1.008381 -0.081556 1.202916 15 1 0 1.858083 0.433952 1.615990 16 1 0 1.097562 -1.151818 1.223518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076292 0.000000 3 H 1.074176 1.801839 0.000000 4 C 1.389621 2.129561 2.128141 0.000000 5 H 2.122644 2.437910 3.057759 1.075865 0.000000 6 C 2.410855 3.377130 2.703387 1.389586 2.122623 7 H 3.377139 4.250214 3.754593 2.129555 2.437880 8 H 2.703184 3.754302 2.552582 2.127904 3.057557 9 C 3.143117 4.035475 3.440927 2.675972 3.202887 10 H 4.035475 5.000774 4.160708 3.481540 4.047836 11 H 3.440927 4.160708 4.013538 2.770837 2.920421 12 C 2.675972 3.481540 2.770837 2.881763 3.580405 13 H 3.202887 4.047836 2.920421 3.580405 4.432721 14 C 2.017015 2.457609 2.384727 2.676249 3.203117 15 H 2.457427 2.635143 2.541987 3.481623 4.047922 16 H 2.385170 2.542781 3.097615 2.771453 2.921044 6 7 8 9 10 6 C 0.000000 7 H 1.076277 0.000000 8 H 1.074169 1.801969 0.000000 9 C 2.017015 2.457427 2.385170 0.000000 10 H 2.457609 2.635143 2.542781 1.076292 0.000000 11 H 2.384727 2.541987 3.097615 1.074176 1.801839 12 C 2.676249 3.481623 2.771453 1.389621 2.129561 13 H 3.203117 4.047922 2.921044 2.122644 2.437910 14 C 3.143558 4.035720 3.441480 2.410855 3.377130 15 H 4.035720 5.000885 4.161007 3.377139 4.250214 16 H 3.441480 4.161007 4.014137 2.703184 3.754302 11 12 13 14 15 11 H 0.000000 12 C 2.128141 0.000000 13 H 3.057759 1.075865 0.000000 14 C 2.703387 1.389586 2.122623 0.000000 15 H 3.754593 2.129555 2.437880 1.076277 0.000000 16 H 2.552582 2.127904 3.057557 1.074169 1.801969 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363114 0.128094 -0.771562 2 1 0 2.322821 -0.351740 -0.855990 3 1 0 1.413255 1.201086 -0.766305 4 6 0 0.251619 -0.490148 -1.331384 5 1 0 0.314487 -1.538707 -1.563884 6 6 0 -1.008381 0.081556 -1.202916 7 1 0 -1.858083 -0.433952 -1.615990 8 1 0 -1.097562 1.151818 -1.223518 9 6 0 -1.363114 -0.128094 0.771562 10 1 0 -2.322821 0.351740 0.855990 11 1 0 -1.413255 -1.201086 0.766305 12 6 0 -0.251619 0.490148 1.331384 13 1 0 -0.314487 1.538707 1.563884 14 6 0 1.008381 -0.081556 1.202916 15 1 0 1.858083 0.433952 1.615990 16 1 0 1.097562 -1.151818 1.223518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5964412 4.0360076 2.4736438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8264229135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000601 0.000004 0.000092 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619302426 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000398405 -0.000065195 -0.000266793 2 1 -0.000073556 0.000181555 0.000275889 3 1 0.000049380 -0.000030430 -0.000523016 4 6 -0.000062248 0.000991110 0.000399406 5 1 -0.000010480 0.000091038 0.000077321 6 6 -0.000245707 -0.000053892 -0.000361063 7 1 -0.000039559 0.000195685 0.000261000 8 1 0.000092750 -0.000025702 -0.000474729 9 6 -0.000398405 0.000065195 0.000266793 10 1 0.000073556 -0.000181555 -0.000275889 11 1 -0.000049380 0.000030430 0.000523016 12 6 0.000062248 -0.000991110 -0.000399406 13 1 0.000010480 -0.000091038 -0.000077321 14 6 0.000245707 0.000053892 0.000361063 15 1 0.000039559 -0.000195685 -0.000261000 16 1 -0.000092750 0.000025702 0.000474729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991110 RMS 0.000311038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443769 RMS 0.000182552 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06126 0.00466 0.00813 0.01238 0.01492 Eigenvalues --- 0.01509 0.01615 0.01666 0.02233 0.02271 Eigenvalues --- 0.02663 0.02706 0.02892 0.03089 0.04891 Eigenvalues --- 0.04965 0.05644 0.05743 0.05885 0.06378 Eigenvalues --- 0.06461 0.06519 0.09728 0.12270 0.13558 Eigenvalues --- 0.13686 0.13795 0.16760 0.31365 0.32588 Eigenvalues --- 0.35443 0.35808 0.35992 0.38960 0.39053 Eigenvalues --- 0.39726 0.39777 0.39879 0.39898 0.42288 Eigenvalues --- 0.47452 0.53623 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 -0.46002 0.46002 -0.17740 -0.17740 -0.16672 D23 D44 D4 D45 D5 1 -0.16672 -0.16176 -0.16176 -0.15995 -0.15995 RFO step: Lambda0=0.000000000D+00 Lambda=-4.96272536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386873 RMS(Int)= 0.00001166 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 7.53D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 -0.00003 0.00000 -0.00028 -0.00028 2.03362 R2 2.02990 -0.00003 0.00000 0.00020 0.00020 2.03010 R3 2.62600 -0.00008 0.00000 -0.00057 -0.00057 2.62543 R4 3.81161 0.00040 0.00000 0.00059 0.00058 3.81219 R5 4.97970 -0.00014 0.00000 -0.00246 -0.00246 4.97724 R6 2.03309 -0.00011 0.00000 0.00002 0.00002 2.03311 R7 2.62594 -0.00002 0.00000 -0.00048 -0.00048 2.62546 R8 2.03387 -0.00002 0.00000 -0.00025 -0.00024 2.03362 R9 2.02989 -0.00002 0.00000 0.00022 0.00022 2.03011 R10 3.81161 0.00040 0.00000 0.00059 0.00058 3.81219 R11 4.97970 -0.00014 0.00000 -0.00246 -0.00246 4.97724 R12 2.03390 -0.00003 0.00000 -0.00028 -0.00028 2.03362 R13 2.02990 -0.00003 0.00000 0.00020 0.00020 2.03010 R14 2.62600 -0.00008 0.00000 -0.00057 -0.00057 2.62543 R15 2.03309 -0.00011 0.00000 0.00002 0.00002 2.03311 R16 2.62594 -0.00002 0.00000 -0.00048 -0.00048 2.62546 R17 2.03387 -0.00002 0.00000 -0.00025 -0.00024 2.03362 R18 2.02989 -0.00002 0.00000 0.00022 0.00022 2.03011 A1 1.98678 -0.00006 0.00000 -0.00173 -0.00173 1.98505 A2 2.07518 0.00028 0.00000 0.00013 0.00013 2.07530 A3 1.75918 -0.00013 0.00000 -0.00232 -0.00233 1.75685 A4 2.07569 -0.00025 0.00000 -0.00104 -0.00105 2.07464 A5 1.67825 0.00037 0.00000 0.00828 0.00828 1.68653 A6 1.77976 -0.00018 0.00000 -0.00107 -0.00107 1.77869 A7 1.19848 0.00013 0.00000 -0.00033 -0.00033 1.19815 A8 2.06454 -0.00022 0.00000 -0.00265 -0.00265 2.06189 A9 2.10015 0.00044 0.00000 0.00503 0.00503 2.10518 A10 2.06456 -0.00021 0.00000 -0.00265 -0.00265 2.06191 A11 2.07524 0.00027 0.00000 -0.00008 -0.00009 2.07515 A12 2.07537 -0.00022 0.00000 -0.00059 -0.00060 2.07477 A13 1.77952 -0.00016 0.00000 -0.00092 -0.00091 1.77860 A14 1.98704 -0.00007 0.00000 -0.00198 -0.00198 1.98505 A15 1.75898 -0.00013 0.00000 -0.00202 -0.00202 1.75696 A16 1.67874 0.00035 0.00000 0.00784 0.00784 1.68658 A17 1.19865 0.00012 0.00000 -0.00058 -0.00059 1.19806 A18 1.75918 -0.00013 0.00000 -0.00232 -0.00233 1.75685 A19 1.67825 0.00037 0.00000 0.00828 0.00828 1.68653 A20 1.77976 -0.00018 0.00000 -0.00107 -0.00107 1.77869 A21 1.98678 -0.00006 0.00000 -0.00173 -0.00173 1.98505 A22 2.07518 0.00028 0.00000 0.00013 0.00013 2.07530 A23 2.07569 -0.00025 0.00000 -0.00104 -0.00105 2.07464 A24 1.19848 0.00013 0.00000 -0.00033 -0.00033 1.19815 A25 2.06454 -0.00022 0.00000 -0.00265 -0.00265 2.06189 A26 2.10015 0.00044 0.00000 0.00503 0.00503 2.10518 A27 2.06456 -0.00021 0.00000 -0.00265 -0.00265 2.06191 A28 1.77952 -0.00016 0.00000 -0.00092 -0.00091 1.77860 A29 1.75898 -0.00013 0.00000 -0.00202 -0.00202 1.75696 A30 1.67874 0.00035 0.00000 0.00784 0.00784 1.68658 A31 2.07524 0.00027 0.00000 -0.00008 -0.00009 2.07515 A32 2.07537 -0.00022 0.00000 -0.00059 -0.00060 2.07477 A33 1.98704 -0.00007 0.00000 -0.00198 -0.00198 1.98505 A34 1.19865 0.00012 0.00000 -0.00058 -0.00059 1.19806 D1 1.39717 0.00034 0.00000 0.00570 0.00570 1.40288 D2 -2.30322 0.00020 0.00000 0.00075 0.00076 -2.30246 D3 -0.37863 0.00001 0.00000 -0.00202 -0.00202 -0.38065 D4 0.31659 -0.00003 0.00000 -0.00246 -0.00246 0.31413 D5 3.10553 -0.00004 0.00000 -0.00389 -0.00390 3.10163 D6 2.87091 -0.00011 0.00000 -0.00785 -0.00785 2.86306 D7 -0.62334 -0.00012 0.00000 -0.00929 -0.00928 -0.63263 D8 -1.59658 0.00013 0.00000 0.00103 0.00103 -1.59555 D9 1.19236 0.00012 0.00000 -0.00041 -0.00041 1.19194 D10 -3.10636 0.00016 0.00000 0.00585 0.00584 -3.10051 D11 1.03173 -0.00002 0.00000 0.00703 0.00702 1.03875 D12 -0.98871 -0.00001 0.00000 0.00745 0.00745 -0.98125 D13 1.15675 0.00016 0.00000 0.00595 0.00596 1.16271 D14 -0.98835 -0.00003 0.00000 0.00714 0.00714 -0.98122 D15 -3.00879 -0.00001 0.00000 0.00756 0.00757 -3.00122 D16 -0.96115 0.00035 0.00000 0.00472 0.00472 -0.95643 D17 -3.10625 0.00017 0.00000 0.00591 0.00590 -3.10035 D18 1.15650 0.00018 0.00000 0.00633 0.00633 1.16283 D19 0.81904 0.00008 0.00000 0.00646 0.00646 0.82550 D20 -3.10501 0.00002 0.00000 0.00342 0.00343 -3.10158 D21 0.62380 0.00010 0.00000 0.00892 0.00892 0.63272 D22 -1.19222 -0.00013 0.00000 0.00033 0.00033 -1.19190 D23 -0.31608 0.00001 0.00000 0.00199 0.00199 -0.31409 D24 -2.87046 0.00009 0.00000 0.00749 0.00749 -2.86297 D25 1.59671 -0.00014 0.00000 -0.00111 -0.00111 1.59560 D26 2.30278 -0.00019 0.00000 -0.00039 -0.00040 2.30238 D27 -1.39774 -0.00032 0.00000 -0.00522 -0.00522 -1.40296 D28 0.37859 -0.00001 0.00000 0.00208 0.00207 0.38067 D29 3.10636 -0.00016 0.00000 -0.00585 -0.00584 3.10051 D30 -1.15675 -0.00016 0.00000 -0.00595 -0.00596 -1.16271 D31 0.96115 -0.00035 0.00000 -0.00472 -0.00472 0.95643 D32 -1.03173 0.00002 0.00000 -0.00703 -0.00702 -1.03875 D33 0.98835 0.00003 0.00000 -0.00714 -0.00714 0.98122 D34 3.10625 -0.00017 0.00000 -0.00591 -0.00590 3.10035 D35 0.98871 0.00001 0.00000 -0.00745 -0.00745 0.98125 D36 3.00879 0.00001 0.00000 -0.00756 -0.00757 3.00122 D37 -1.15650 -0.00018 0.00000 -0.00633 -0.00633 -1.16283 D38 -0.81904 -0.00008 0.00000 -0.00646 -0.00646 -0.82550 D39 0.37863 -0.00001 0.00000 0.00202 0.00202 0.38065 D40 -1.39717 -0.00034 0.00000 -0.00570 -0.00570 -1.40288 D41 2.30322 -0.00020 0.00000 -0.00075 -0.00076 2.30246 D42 1.59658 -0.00013 0.00000 -0.00103 -0.00103 1.59555 D43 -1.19236 -0.00012 0.00000 0.00041 0.00041 -1.19194 D44 -0.31659 0.00003 0.00000 0.00246 0.00246 -0.31413 D45 -3.10553 0.00004 0.00000 0.00389 0.00390 -3.10163 D46 -2.87091 0.00011 0.00000 0.00785 0.00785 -2.86306 D47 0.62334 0.00012 0.00000 0.00929 0.00928 0.63263 D48 1.19222 0.00013 0.00000 -0.00033 -0.00033 1.19190 D49 3.10501 -0.00002 0.00000 -0.00342 -0.00343 3.10158 D50 -0.62380 -0.00010 0.00000 -0.00892 -0.00892 -0.63272 D51 -1.59671 0.00014 0.00000 0.00111 0.00111 -1.59560 D52 0.31608 -0.00001 0.00000 -0.00199 -0.00199 0.31409 D53 2.87046 -0.00009 0.00000 -0.00749 -0.00749 2.86297 D54 -0.37859 0.00001 0.00000 -0.00208 -0.00207 -0.38067 D55 -2.30278 0.00019 0.00000 0.00039 0.00040 -2.30238 D56 1.39774 0.00032 0.00000 0.00522 0.00522 1.40296 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000183 0.000300 YES Maximum Displacement 0.013934 0.001800 NO RMS Displacement 0.003865 0.001200 NO Predicted change in Energy=-2.486380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364605 0.129880 -0.771310 2 1 0 2.322619 -0.353167 -0.854739 3 1 0 1.419749 1.202747 -0.772289 4 6 0 0.251450 -0.485063 -1.330721 5 1 0 0.314282 -1.533653 -1.563149 6 6 0 -1.009848 0.083343 -1.203096 7 1 0 -1.858064 -0.435255 -1.615019 8 1 0 -1.101921 1.153317 -1.230892 9 6 0 -1.364605 -0.129880 0.771310 10 1 0 -2.322619 0.353167 0.854739 11 1 0 -1.419749 -1.202747 0.772289 12 6 0 -0.251450 0.485063 1.330721 13 1 0 -0.314282 1.533653 1.563149 14 6 0 1.009848 -0.083343 1.203096 15 1 0 1.858064 0.435255 1.615019 16 1 0 1.101921 -1.153317 1.230892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076144 0.000000 3 H 1.074284 1.800789 0.000000 4 C 1.389319 2.129248 2.127315 0.000000 5 H 2.120738 2.434915 3.055389 1.075877 0.000000 6 C 2.413842 3.378940 2.709539 1.389333 2.120763 7 H 3.378878 4.250045 3.759960 2.129168 2.434801 8 H 2.709684 3.760115 2.563509 2.127409 3.055460 9 C 3.145749 4.036027 3.451263 2.675130 3.199834 10 H 4.036027 4.999946 4.168252 3.479180 4.044690 11 H 3.451263 4.168252 4.029251 2.780400 2.927564 12 C 2.675130 3.479180 2.780400 2.877034 3.573479 13 H 3.199834 4.044690 2.927564 3.573479 4.424613 14 C 2.017324 2.455780 2.392528 2.675215 3.199895 15 H 2.455875 2.633842 2.545663 3.479307 4.044825 16 H 2.392573 2.545623 3.108823 2.780598 2.927746 6 7 8 9 10 6 C 0.000000 7 H 1.076148 0.000000 8 H 1.074288 1.800795 0.000000 9 C 2.017324 2.455875 2.392573 0.000000 10 H 2.455780 2.633842 2.545623 1.076144 0.000000 11 H 2.392528 2.545663 3.108823 1.074284 1.800789 12 C 2.675215 3.479307 2.780598 1.389319 2.129248 13 H 3.199895 4.044825 2.927746 2.120738 2.434915 14 C 3.145905 4.036153 3.451549 2.413842 3.378940 15 H 4.036153 5.000054 4.168493 3.378878 4.250045 16 H 3.451549 4.168493 4.029622 2.709684 3.760115 11 12 13 14 15 11 H 0.000000 12 C 2.127315 0.000000 13 H 3.055389 1.075877 0.000000 14 C 2.709539 1.389333 2.120763 0.000000 15 H 3.759960 2.129168 2.434801 1.076148 0.000000 16 H 2.563509 2.127409 3.055460 1.074288 1.800795 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364605 0.129880 -0.771310 2 1 0 2.322619 -0.353167 -0.854739 3 1 0 1.419749 1.202747 -0.772289 4 6 0 0.251450 -0.485063 -1.330721 5 1 0 0.314282 -1.533653 -1.563149 6 6 0 -1.009848 0.083343 -1.203096 7 1 0 -1.858064 -0.435255 -1.615019 8 1 0 -1.101921 1.153317 -1.230892 9 6 0 -1.364605 -0.129880 0.771310 10 1 0 -2.322619 0.353167 0.854739 11 1 0 -1.419749 -1.202747 0.772289 12 6 0 -0.251450 0.485063 1.330721 13 1 0 -0.314282 1.533653 1.563149 14 6 0 1.009848 -0.083343 1.203096 15 1 0 1.858064 0.435255 1.615019 16 1 0 1.101921 -1.153317 1.230892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5880107 4.0399259 2.4720451 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7859128431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000660 -0.000011 -0.000116 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312649 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172635 0.000109773 -0.000387505 2 1 -0.000043357 0.000015788 0.000072573 3 1 -0.000132593 0.000043224 0.000327860 4 6 0.000054020 -0.000532850 -0.000221622 5 1 -0.000035017 -0.000061581 0.000178996 6 6 -0.000015027 0.000081377 -0.000429819 7 1 0.000005614 0.000023715 0.000091938 8 1 0.000017562 0.000041685 0.000356153 9 6 -0.000172635 -0.000109773 0.000387505 10 1 0.000043357 -0.000015788 -0.000072573 11 1 0.000132593 -0.000043224 -0.000327860 12 6 -0.000054020 0.000532850 0.000221622 13 1 0.000035017 0.000061581 -0.000178996 14 6 0.000015027 -0.000081377 0.000429819 15 1 -0.000005614 -0.000023715 -0.000091938 16 1 -0.000017562 -0.000041685 -0.000356153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532850 RMS 0.000207053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174389 RMS 0.000082852 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06125 0.00699 0.00813 0.01285 0.01492 Eigenvalues --- 0.01509 0.01615 0.01662 0.02147 0.02264 Eigenvalues --- 0.02663 0.02705 0.02891 0.03088 0.04890 Eigenvalues --- 0.04986 0.05728 0.05886 0.06165 0.06382 Eigenvalues --- 0.06466 0.06519 0.09729 0.12271 0.13561 Eigenvalues --- 0.13782 0.14218 0.16766 0.31372 0.32592 Eigenvalues --- 0.35444 0.35815 0.36027 0.38959 0.39055 Eigenvalues --- 0.39726 0.39777 0.39891 0.39898 0.42285 Eigenvalues --- 0.47452 0.53631 Eigenvectors required to have negative eigenvalues: R10 R4 D49 D20 D52 1 -0.46011 0.46011 -0.17728 -0.17728 -0.16659 D23 D44 D4 D45 D5 1 -0.16659 -0.16164 -0.16164 -0.15981 -0.15981 RFO step: Lambda0=0.000000000D+00 Lambda=-1.97945012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266922 RMS(Int)= 0.00000766 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 3.98D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 -0.00007 0.00000 -0.00021 -0.00021 2.03341 R2 2.03010 0.00004 0.00000 -0.00010 -0.00010 2.03000 R3 2.62543 0.00013 0.00000 -0.00015 -0.00015 2.62529 R4 3.81219 0.00004 0.00000 0.00570 0.00569 3.81788 R5 4.97724 -0.00003 0.00000 -0.00455 -0.00455 4.97269 R6 2.03311 0.00002 0.00000 -0.00011 -0.00011 2.03301 R7 2.62546 0.00012 0.00000 -0.00017 -0.00017 2.62529 R8 2.03362 -0.00006 0.00000 -0.00023 -0.00023 2.03340 R9 2.03011 0.00003 0.00000 -0.00010 -0.00010 2.03000 R10 3.81219 0.00004 0.00000 0.00570 0.00569 3.81788 R11 4.97724 -0.00003 0.00000 -0.00455 -0.00455 4.97269 R12 2.03362 -0.00007 0.00000 -0.00021 -0.00021 2.03341 R13 2.03010 0.00004 0.00000 -0.00010 -0.00010 2.03000 R14 2.62543 0.00013 0.00000 -0.00015 -0.00015 2.62529 R15 2.03311 0.00002 0.00000 -0.00011 -0.00011 2.03301 R16 2.62546 0.00012 0.00000 -0.00017 -0.00017 2.62529 R17 2.03362 -0.00006 0.00000 -0.00023 -0.00023 2.03340 R18 2.03011 0.00003 0.00000 -0.00010 -0.00010 2.03000 A1 1.98505 0.00005 0.00000 0.00124 0.00124 1.98629 A2 2.07530 -0.00007 0.00000 0.00226 0.00226 2.07756 A3 1.75685 0.00001 0.00000 -0.00130 -0.00130 1.75555 A4 2.07464 0.00010 0.00000 -0.00047 -0.00048 2.07416 A5 1.68653 -0.00017 0.00000 -0.00295 -0.00295 1.68358 A6 1.77869 0.00004 0.00000 -0.00120 -0.00120 1.77749 A7 1.19815 0.00001 0.00000 0.00338 0.00338 1.20153 A8 2.06189 0.00008 0.00000 0.00141 0.00142 2.06331 A9 2.10518 -0.00016 0.00000 -0.00269 -0.00270 2.10249 A10 2.06191 0.00007 0.00000 0.00140 0.00140 2.06331 A11 2.07515 -0.00006 0.00000 0.00232 0.00232 2.07747 A12 2.07477 0.00008 0.00000 -0.00056 -0.00057 2.07420 A13 1.77860 0.00005 0.00000 -0.00117 -0.00118 1.77742 A14 1.98505 0.00005 0.00000 0.00130 0.00129 1.98634 A15 1.75696 -0.00001 0.00000 -0.00140 -0.00140 1.75556 A16 1.68658 -0.00017 0.00000 -0.00293 -0.00293 1.68365 A17 1.19806 0.00002 0.00000 0.00347 0.00346 1.20153 A18 1.75685 0.00001 0.00000 -0.00130 -0.00130 1.75555 A19 1.68653 -0.00017 0.00000 -0.00295 -0.00295 1.68358 A20 1.77869 0.00004 0.00000 -0.00120 -0.00120 1.77749 A21 1.98505 0.00005 0.00000 0.00124 0.00124 1.98629 A22 2.07530 -0.00007 0.00000 0.00226 0.00226 2.07756 A23 2.07464 0.00010 0.00000 -0.00047 -0.00048 2.07416 A24 1.19815 0.00001 0.00000 0.00338 0.00338 1.20153 A25 2.06189 0.00008 0.00000 0.00141 0.00142 2.06331 A26 2.10518 -0.00016 0.00000 -0.00269 -0.00270 2.10249 A27 2.06191 0.00007 0.00000 0.00140 0.00140 2.06331 A28 1.77860 0.00005 0.00000 -0.00117 -0.00118 1.77742 A29 1.75696 -0.00001 0.00000 -0.00140 -0.00140 1.75556 A30 1.68658 -0.00017 0.00000 -0.00293 -0.00293 1.68365 A31 2.07515 -0.00006 0.00000 0.00232 0.00232 2.07747 A32 2.07477 0.00008 0.00000 -0.00056 -0.00057 2.07420 A33 1.98505 0.00005 0.00000 0.00130 0.00129 1.98634 A34 1.19806 0.00002 0.00000 0.00347 0.00346 1.20153 D1 1.40288 -0.00016 0.00000 -0.00186 -0.00185 1.40102 D2 -2.30246 -0.00001 0.00000 0.00315 0.00317 -2.29929 D3 -0.38065 0.00002 0.00000 0.00176 0.00176 -0.37888 D4 0.31413 0.00001 0.00000 0.00146 0.00145 0.31559 D5 3.10163 -0.00002 0.00000 0.00214 0.00214 3.10376 D6 2.86306 0.00016 0.00000 0.00734 0.00734 2.87041 D7 -0.63263 0.00013 0.00000 0.00802 0.00802 -0.62460 D8 -1.59555 0.00001 0.00000 0.00289 0.00289 -1.59266 D9 1.19194 -0.00002 0.00000 0.00358 0.00357 1.19552 D10 -3.10051 -0.00008 0.00000 -0.00545 -0.00545 -3.10597 D11 1.03875 -0.00002 0.00000 -0.00703 -0.00703 1.03172 D12 -0.98125 -0.00003 0.00000 -0.00729 -0.00729 -0.98855 D13 1.16271 -0.00008 0.00000 -0.00568 -0.00568 1.15703 D14 -0.98122 -0.00003 0.00000 -0.00725 -0.00725 -0.98847 D15 -3.00122 -0.00003 0.00000 -0.00752 -0.00752 -3.00874 D16 -0.95643 -0.00014 0.00000 -0.00392 -0.00393 -0.96035 D17 -3.10035 -0.00008 0.00000 -0.00550 -0.00550 -3.10585 D18 1.16283 -0.00009 0.00000 -0.00576 -0.00576 1.15707 D19 0.82550 -0.00001 0.00000 -0.00422 -0.00423 0.82127 D20 -3.10158 0.00002 0.00000 -0.00208 -0.00207 -3.10366 D21 0.63272 -0.00013 0.00000 -0.00803 -0.00803 0.62469 D22 -1.19190 0.00001 0.00000 -0.00359 -0.00358 -1.19548 D23 -0.31409 -0.00001 0.00000 -0.00139 -0.00139 -0.31548 D24 -2.86297 -0.00016 0.00000 -0.00734 -0.00734 -2.87032 D25 1.59560 -0.00001 0.00000 -0.00290 -0.00290 1.59270 D26 2.30238 0.00001 0.00000 -0.00318 -0.00320 2.29918 D27 -1.40296 0.00017 0.00000 0.00185 0.00185 -1.40112 D28 0.38067 -0.00002 0.00000 -0.00178 -0.00178 0.37889 D29 3.10051 0.00008 0.00000 0.00545 0.00545 3.10597 D30 -1.16271 0.00008 0.00000 0.00568 0.00568 -1.15703 D31 0.95643 0.00014 0.00000 0.00392 0.00393 0.96035 D32 -1.03875 0.00002 0.00000 0.00703 0.00703 -1.03172 D33 0.98122 0.00003 0.00000 0.00725 0.00725 0.98847 D34 3.10035 0.00008 0.00000 0.00550 0.00550 3.10585 D35 0.98125 0.00003 0.00000 0.00729 0.00729 0.98855 D36 3.00122 0.00003 0.00000 0.00752 0.00752 3.00874 D37 -1.16283 0.00009 0.00000 0.00576 0.00576 -1.15707 D38 -0.82550 0.00001 0.00000 0.00422 0.00423 -0.82127 D39 0.38065 -0.00002 0.00000 -0.00176 -0.00176 0.37888 D40 -1.40288 0.00016 0.00000 0.00186 0.00185 -1.40102 D41 2.30246 0.00001 0.00000 -0.00315 -0.00317 2.29929 D42 1.59555 -0.00001 0.00000 -0.00289 -0.00289 1.59266 D43 -1.19194 0.00002 0.00000 -0.00358 -0.00357 -1.19552 D44 -0.31413 -0.00001 0.00000 -0.00146 -0.00145 -0.31559 D45 -3.10163 0.00002 0.00000 -0.00214 -0.00214 -3.10376 D46 -2.86306 -0.00016 0.00000 -0.00734 -0.00734 -2.87041 D47 0.63263 -0.00013 0.00000 -0.00802 -0.00802 0.62460 D48 1.19190 -0.00001 0.00000 0.00359 0.00358 1.19548 D49 3.10158 -0.00002 0.00000 0.00208 0.00207 3.10366 D50 -0.63272 0.00013 0.00000 0.00803 0.00803 -0.62469 D51 -1.59560 0.00001 0.00000 0.00290 0.00290 -1.59270 D52 0.31409 0.00001 0.00000 0.00139 0.00139 0.31548 D53 2.86297 0.00016 0.00000 0.00734 0.00734 2.87032 D54 -0.38067 0.00002 0.00000 0.00178 0.00178 -0.37889 D55 -2.30238 -0.00001 0.00000 0.00318 0.00320 -2.29918 D56 1.40296 -0.00017 0.00000 -0.00185 -0.00185 1.40112 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009766 0.001800 NO RMS Displacement 0.002671 0.001200 NO Predicted change in Energy=-9.914436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363895 0.130040 -0.772960 2 1 0 2.323475 -0.349993 -0.854347 3 1 0 1.414580 1.203075 -0.771490 4 6 0 0.251533 -0.487539 -1.330848 5 1 0 0.313847 -1.536744 -1.560358 6 6 0 -1.008589 0.083516 -1.204388 7 1 0 -1.859137 -0.432132 -1.614889 8 1 0 -1.097282 1.153812 -1.228334 9 6 0 -1.363895 -0.130040 0.772960 10 1 0 -2.323475 0.349993 0.854347 11 1 0 -1.414580 -1.203075 0.771490 12 6 0 -0.251533 0.487539 1.330848 13 1 0 -0.313847 1.536744 1.560358 14 6 0 1.008589 -0.083516 1.204388 15 1 0 1.859137 0.432132 1.614889 16 1 0 1.097282 -1.153812 1.228334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076034 0.000000 3 H 1.074232 1.801381 0.000000 4 C 1.389241 2.130474 2.126908 0.000000 5 H 2.121501 2.438327 3.056229 1.075820 0.000000 6 C 2.411841 3.378330 2.704176 1.389246 2.121508 7 H 3.378286 4.251990 3.755323 2.130417 2.438238 8 H 2.704232 3.755380 2.553544 2.126934 3.056243 9 C 3.146164 4.036484 3.447092 2.676457 3.199689 10 H 4.036484 5.000376 4.164631 3.479541 4.043025 11 H 3.447092 4.164631 4.021752 2.776283 2.921697 12 C 2.676457 3.479541 2.776283 2.878972 3.574416 13 H 3.199689 4.043025 2.921697 3.574416 4.424840 14 C 2.020335 2.457300 2.392538 2.676526 3.199744 15 H 2.457305 2.631436 2.546917 3.479591 4.043092 16 H 2.392600 2.547005 3.107232 2.776441 2.921851 6 7 8 9 10 6 C 0.000000 7 H 1.076027 0.000000 8 H 1.074232 1.801407 0.000000 9 C 2.020335 2.457305 2.392600 0.000000 10 H 2.457300 2.631436 2.547005 1.076034 0.000000 11 H 2.392538 2.546917 3.107232 1.074232 1.801381 12 C 2.676526 3.479591 2.776441 1.389241 2.130474 13 H 3.199744 4.043092 2.921851 2.121501 2.438327 14 C 3.146286 4.036547 3.447291 2.411841 3.378330 15 H 4.036547 5.000398 4.164752 3.378286 4.251990 16 H 3.447291 4.164752 4.021997 2.704232 3.755380 11 12 13 14 15 11 H 0.000000 12 C 2.126908 0.000000 13 H 3.056229 1.075820 0.000000 14 C 2.704176 1.389246 2.121508 0.000000 15 H 3.755323 2.130417 2.438238 1.076027 0.000000 16 H 2.553544 2.126934 3.056243 1.074232 1.801407 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363895 0.130040 -0.772960 2 1 0 2.323475 -0.349993 -0.854347 3 1 0 1.414580 1.203075 -0.771490 4 6 0 0.251533 -0.487539 -1.330848 5 1 0 0.313847 -1.536744 -1.560358 6 6 0 -1.008589 0.083516 -1.204388 7 1 0 -1.859137 -0.432132 -1.614889 8 1 0 -1.097282 1.153812 -1.228334 9 6 0 -1.363895 -0.130040 0.772960 10 1 0 -2.323475 0.349993 0.854347 11 1 0 -1.414580 -1.203075 0.771490 12 6 0 -0.251533 0.487539 1.330848 13 1 0 -0.313847 1.536744 1.560358 14 6 0 1.008589 -0.083516 1.204388 15 1 0 1.859137 0.432132 1.614889 16 1 0 1.097282 -1.153812 1.228334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918767 4.0337637 2.4722547 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7722624978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000006 0.000037 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321979 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084552 -0.000017850 -0.000018627 2 1 -0.000049864 -0.000029511 0.000009463 3 1 0.000020713 0.000013851 0.000050141 4 6 0.000021770 0.000030963 -0.000100405 5 1 -0.000008215 -0.000016228 0.000041764 6 6 -0.000056922 -0.000032938 -0.000042555 7 1 0.000034645 -0.000022260 0.000025173 8 1 -0.000037995 0.000011089 0.000042918 9 6 -0.000084552 0.000017850 0.000018627 10 1 0.000049864 0.000029511 -0.000009463 11 1 -0.000020713 -0.000013851 -0.000050141 12 6 -0.000021770 -0.000030963 0.000100405 13 1 0.000008215 0.000016228 -0.000041764 14 6 0.000056922 0.000032938 0.000042555 15 1 -0.000034645 0.000022260 -0.000025173 16 1 0.000037995 -0.000011089 -0.000042918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100405 RMS 0.000040753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055368 RMS 0.000018431 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06129 0.00813 0.00977 0.01311 0.01493 Eigenvalues --- 0.01509 0.01601 0.01615 0.01841 0.02264 Eigenvalues --- 0.02664 0.02706 0.02893 0.03090 0.04895 Eigenvalues --- 0.05006 0.05733 0.05891 0.06384 0.06385 Eigenvalues --- 0.06514 0.06524 0.09734 0.12279 0.13559 Eigenvalues --- 0.13781 0.14247 0.16780 0.31375 0.32592 Eigenvalues --- 0.35444 0.35829 0.36061 0.38960 0.39056 Eigenvalues --- 0.39726 0.39777 0.39895 0.39898 0.42288 Eigenvalues --- 0.47452 0.53667 Eigenvectors required to have negative eigenvalues: R4 R10 D49 D20 D52 1 0.45968 -0.45968 -0.17764 -0.17764 -0.16695 D23 D44 D4 D5 D45 1 -0.16695 -0.16199 -0.16199 -0.16019 -0.16019 RFO step: Lambda0=0.000000000D+00 Lambda=-9.22416502D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062932 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 2.55D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00004 0.00000 -0.00008 -0.00008 2.03333 R2 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R3 2.62529 0.00005 0.00000 0.00008 0.00008 2.62537 R4 3.81788 0.00000 0.00000 -0.00047 -0.00047 3.81741 R5 4.97269 -0.00001 0.00000 0.00007 0.00007 4.97276 R6 2.03301 0.00001 0.00000 0.00003 0.00003 2.03303 R7 2.62529 0.00006 0.00000 0.00007 0.00007 2.62536 R8 2.03340 -0.00003 0.00000 -0.00006 -0.00006 2.03334 R9 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R10 3.81788 0.00000 0.00000 -0.00047 -0.00047 3.81741 R11 4.97269 -0.00001 0.00000 0.00007 0.00007 4.97276 R12 2.03341 -0.00004 0.00000 -0.00008 -0.00008 2.03333 R13 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 R14 2.62529 0.00005 0.00000 0.00008 0.00008 2.62537 R15 2.03301 0.00001 0.00000 0.00003 0.00003 2.03303 R16 2.62529 0.00006 0.00000 0.00007 0.00007 2.62536 R17 2.03340 -0.00003 0.00000 -0.00006 -0.00006 2.03334 R18 2.03000 0.00001 0.00000 0.00002 0.00002 2.03003 A1 1.98629 0.00001 0.00000 0.00020 0.00020 1.98649 A2 2.07756 -0.00001 0.00000 -0.00058 -0.00058 2.07698 A3 1.75555 0.00000 0.00000 -0.00023 -0.00023 1.75532 A4 2.07416 0.00001 0.00000 0.00063 0.00063 2.07480 A5 1.68358 -0.00003 0.00000 -0.00020 -0.00020 1.68338 A6 1.77749 0.00000 0.00000 0.00000 0.00000 1.77750 A7 1.20153 -0.00001 0.00000 -0.00044 -0.00045 1.20109 A8 2.06331 -0.00001 0.00000 -0.00042 -0.00042 2.06288 A9 2.10249 0.00001 0.00000 0.00057 0.00057 2.10306 A10 2.06331 -0.00001 0.00000 -0.00043 -0.00043 2.06288 A11 2.07747 0.00000 0.00000 -0.00051 -0.00051 2.07697 A12 2.07420 0.00001 0.00000 0.00062 0.00062 2.07482 A13 1.77742 0.00001 0.00000 0.00005 0.00005 1.77747 A14 1.98634 0.00000 0.00000 0.00015 0.00015 1.98650 A15 1.75556 0.00000 0.00000 -0.00024 -0.00024 1.75532 A16 1.68365 -0.00003 0.00000 -0.00028 -0.00028 1.68337 A17 1.20153 0.00000 0.00000 -0.00045 -0.00045 1.20108 A18 1.75555 0.00000 0.00000 -0.00023 -0.00023 1.75532 A19 1.68358 -0.00003 0.00000 -0.00020 -0.00020 1.68338 A20 1.77749 0.00000 0.00000 0.00000 0.00000 1.77750 A21 1.98629 0.00001 0.00000 0.00020 0.00020 1.98649 A22 2.07756 -0.00001 0.00000 -0.00058 -0.00058 2.07698 A23 2.07416 0.00001 0.00000 0.00063 0.00063 2.07480 A24 1.20153 -0.00001 0.00000 -0.00044 -0.00045 1.20109 A25 2.06331 -0.00001 0.00000 -0.00042 -0.00042 2.06288 A26 2.10249 0.00001 0.00000 0.00057 0.00057 2.10306 A27 2.06331 -0.00001 0.00000 -0.00043 -0.00043 2.06288 A28 1.77742 0.00001 0.00000 0.00005 0.00005 1.77747 A29 1.75556 0.00000 0.00000 -0.00024 -0.00024 1.75532 A30 1.68365 -0.00003 0.00000 -0.00028 -0.00028 1.68337 A31 2.07747 0.00000 0.00000 -0.00051 -0.00051 2.07697 A32 2.07420 0.00001 0.00000 0.00062 0.00062 2.07482 A33 1.98634 0.00000 0.00000 0.00015 0.00015 1.98650 A34 1.20153 0.00000 0.00000 -0.00045 -0.00045 1.20108 D1 1.40102 -0.00003 0.00000 -0.00082 -0.00082 1.40021 D2 -2.29929 0.00000 0.00000 -0.00016 -0.00016 -2.29945 D3 -0.37888 0.00000 0.00000 -0.00054 -0.00054 -0.37942 D4 0.31559 0.00001 0.00000 0.00013 0.00013 0.31572 D5 3.10376 -0.00002 0.00000 -0.00084 -0.00084 3.10292 D6 2.87041 0.00003 0.00000 0.00065 0.00065 2.87106 D7 -0.62460 0.00001 0.00000 -0.00032 -0.00032 -0.62492 D8 -1.59266 0.00000 0.00000 0.00065 0.00065 -1.59201 D9 1.19552 -0.00002 0.00000 -0.00033 -0.00033 1.19519 D10 -3.10597 0.00002 0.00000 0.00136 0.00136 -3.10460 D11 1.03172 0.00002 0.00000 0.00198 0.00198 1.03370 D12 -0.98855 0.00002 0.00000 0.00194 0.00194 -0.98660 D13 1.15703 0.00002 0.00000 0.00126 0.00126 1.15828 D14 -0.98847 0.00002 0.00000 0.00188 0.00188 -0.98659 D15 -3.00874 0.00002 0.00000 0.00184 0.00184 -3.00690 D16 -0.96035 0.00002 0.00000 0.00065 0.00065 -0.95970 D17 -3.10585 0.00001 0.00000 0.00127 0.00127 -3.10458 D18 1.15707 0.00002 0.00000 0.00123 0.00123 1.15830 D19 0.82127 0.00002 0.00000 0.00159 0.00159 0.82286 D20 -3.10366 0.00001 0.00000 0.00077 0.00077 -3.10289 D21 0.62469 -0.00001 0.00000 0.00022 0.00022 0.62491 D22 -1.19548 0.00002 0.00000 0.00030 0.00030 -1.19518 D23 -0.31548 -0.00001 0.00000 -0.00021 -0.00021 -0.31568 D24 -2.87032 -0.00003 0.00000 -0.00075 -0.00075 -2.87107 D25 1.59270 -0.00001 0.00000 -0.00067 -0.00067 1.59203 D26 2.29918 0.00001 0.00000 0.00024 0.00024 2.29942 D27 -1.40112 0.00003 0.00000 0.00092 0.00092 -1.40020 D28 0.37889 0.00000 0.00000 0.00054 0.00054 0.37942 D29 3.10597 -0.00002 0.00000 -0.00136 -0.00136 3.10460 D30 -1.15703 -0.00002 0.00000 -0.00126 -0.00126 -1.15828 D31 0.96035 -0.00002 0.00000 -0.00065 -0.00065 0.95970 D32 -1.03172 -0.00002 0.00000 -0.00198 -0.00198 -1.03370 D33 0.98847 -0.00002 0.00000 -0.00188 -0.00188 0.98659 D34 3.10585 -0.00001 0.00000 -0.00127 -0.00127 3.10458 D35 0.98855 -0.00002 0.00000 -0.00194 -0.00194 0.98660 D36 3.00874 -0.00002 0.00000 -0.00184 -0.00184 3.00690 D37 -1.15707 -0.00002 0.00000 -0.00123 -0.00123 -1.15830 D38 -0.82127 -0.00002 0.00000 -0.00159 -0.00159 -0.82286 D39 0.37888 0.00000 0.00000 0.00054 0.00054 0.37942 D40 -1.40102 0.00003 0.00000 0.00082 0.00082 -1.40021 D41 2.29929 0.00000 0.00000 0.00016 0.00016 2.29945 D42 1.59266 0.00000 0.00000 -0.00065 -0.00065 1.59201 D43 -1.19552 0.00002 0.00000 0.00033 0.00033 -1.19519 D44 -0.31559 -0.00001 0.00000 -0.00013 -0.00013 -0.31572 D45 -3.10376 0.00002 0.00000 0.00084 0.00084 -3.10292 D46 -2.87041 -0.00003 0.00000 -0.00065 -0.00065 -2.87106 D47 0.62460 -0.00001 0.00000 0.00032 0.00032 0.62492 D48 1.19548 -0.00002 0.00000 -0.00030 -0.00030 1.19518 D49 3.10366 -0.00001 0.00000 -0.00077 -0.00077 3.10289 D50 -0.62469 0.00001 0.00000 -0.00022 -0.00022 -0.62491 D51 -1.59270 0.00001 0.00000 0.00067 0.00067 -1.59203 D52 0.31548 0.00001 0.00000 0.00021 0.00021 0.31568 D53 2.87032 0.00003 0.00000 0.00075 0.00075 2.87107 D54 -0.37889 0.00000 0.00000 -0.00054 -0.00054 -0.37942 D55 -2.29918 -0.00001 0.00000 -0.00024 -0.00024 -2.29942 D56 1.40112 -0.00003 0.00000 -0.00092 -0.00092 1.40020 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002412 0.001800 NO RMS Displacement 0.000629 0.001200 YES Predicted change in Energy=-4.612066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074243 1.801470 0.000000 4 C 1.389283 2.130122 2.127343 0.000000 5 H 2.121287 2.437440 3.056421 1.075835 0.000000 6 C 2.412306 3.378394 2.705500 1.389283 2.121286 7 H 3.378390 4.251438 3.756569 2.130114 2.437420 8 H 2.705522 3.756586 2.555974 2.127359 3.056432 9 C 3.146403 4.036310 3.447894 2.676320 3.198975 10 H 4.036310 4.999926 4.164899 3.479236 4.042510 11 H 3.447894 4.164899 4.022945 2.776567 2.921251 12 C 2.676320 3.479236 2.776567 2.878496 3.573349 13 H 3.198975 4.042510 2.921251 3.573349 4.423432 14 C 2.020088 2.456854 2.392146 2.676343 3.198995 15 H 2.456859 2.631474 2.545581 3.479258 4.042537 16 H 2.392135 2.545568 3.106650 2.776589 2.921272 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074243 1.801481 0.000000 9 C 2.020088 2.456859 2.392135 0.000000 10 H 2.456854 2.631474 2.545568 1.075992 0.000000 11 H 2.392146 2.545581 3.106650 1.074243 1.801470 12 C 2.676343 3.479258 2.776589 1.389283 2.130122 13 H 3.198995 4.042537 2.921272 2.121287 2.437440 14 C 3.146442 4.036339 3.447939 2.412306 3.378394 15 H 4.036339 4.999950 4.164931 3.378390 4.251438 16 H 3.447939 4.164931 4.022991 2.705522 3.756586 11 12 13 14 15 11 H 0.000000 12 C 2.127343 0.000000 13 H 3.056421 1.075835 0.000000 14 C 2.705500 1.389283 2.121286 0.000000 15 H 3.756569 2.130114 2.437420 1.075996 0.000000 16 H 2.555974 2.127359 3.056432 1.074243 1.801481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906653 4.0349921 2.4722274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7731594736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000000 -0.000014 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322407 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005660 -0.000044485 -0.000021567 2 1 0.000005822 0.000001758 0.000003513 3 1 -0.000005352 -0.000002980 -0.000002090 4 6 0.000011638 0.000057297 -0.000061433 5 1 0.000000498 -0.000005855 -0.000003613 6 6 0.000002277 -0.000050046 -0.000018608 7 1 -0.000005482 0.000004865 0.000002213 8 1 0.000007269 -0.000003249 -0.000001680 9 6 -0.000005660 0.000044485 0.000021567 10 1 -0.000005822 -0.000001758 -0.000003513 11 1 0.000005352 0.000002980 0.000002090 12 6 -0.000011638 -0.000057297 0.000061433 13 1 -0.000000498 0.000005855 0.000003613 14 6 -0.000002277 0.000050046 0.000018608 15 1 0.000005482 -0.000004865 -0.000002213 16 1 -0.000007269 0.000003249 0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061433 RMS 0.000023083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039267 RMS 0.000009153 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06129 0.00813 0.00955 0.01263 0.01493 Eigenvalues --- 0.01509 0.01615 0.01660 0.01978 0.02266 Eigenvalues --- 0.02664 0.02706 0.02893 0.03090 0.04895 Eigenvalues --- 0.05006 0.05733 0.05892 0.06350 0.06385 Eigenvalues --- 0.06492 0.06525 0.09732 0.12230 0.13555 Eigenvalues --- 0.13777 0.14307 0.16779 0.31376 0.32593 Eigenvalues --- 0.35444 0.35829 0.36054 0.38960 0.39057 Eigenvalues --- 0.39726 0.39777 0.39897 0.39898 0.42288 Eigenvalues --- 0.47452 0.53666 Eigenvectors required to have negative eigenvalues: R4 R10 D49 D20 D52 1 0.45976 -0.45976 -0.17759 -0.17759 -0.16689 D23 D44 D4 D5 D45 1 -0.16689 -0.16193 -0.16193 -0.16013 -0.16013 RFO step: Lambda0=0.000000000D+00 Lambda=-8.42119754D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009975 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.31D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R2 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62537 0.00000 0.00000 0.00001 0.00001 2.62537 R4 3.81741 0.00004 0.00000 0.00010 0.00010 3.81751 R5 4.97276 0.00001 0.00000 -0.00016 -0.00016 4.97260 R6 2.03303 0.00001 0.00000 0.00002 0.00002 2.03306 R7 2.62536 0.00000 0.00000 0.00001 0.00001 2.62537 R8 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R10 3.81741 0.00004 0.00000 0.00010 0.00010 3.81751 R11 4.97276 0.00001 0.00000 -0.00016 -0.00016 4.97260 R12 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R13 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.62537 0.00000 0.00000 0.00001 0.00001 2.62537 R15 2.03303 0.00001 0.00000 0.00002 0.00002 2.03306 R16 2.62536 0.00000 0.00000 0.00001 0.00001 2.62537 R17 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R18 2.03003 0.00000 0.00000 0.00000 0.00000 2.03002 A1 1.98649 0.00000 0.00000 0.00000 0.00000 1.98648 A2 2.07698 0.00000 0.00000 0.00004 0.00004 2.07703 A3 1.75532 0.00000 0.00000 -0.00005 -0.00005 1.75527 A4 2.07480 -0.00001 0.00000 -0.00008 -0.00008 2.07472 A5 1.68338 -0.00001 0.00000 -0.00003 -0.00003 1.68335 A6 1.77750 0.00001 0.00000 0.00014 0.00014 1.77764 A7 1.20109 0.00001 0.00000 0.00007 0.00007 1.20116 A8 2.06288 0.00000 0.00000 -0.00002 -0.00002 2.06287 A9 2.10306 0.00000 0.00000 -0.00004 -0.00004 2.10302 A10 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06287 A11 2.07697 0.00001 0.00000 0.00005 0.00005 2.07702 A12 2.07482 -0.00001 0.00000 -0.00011 -0.00011 2.07471 A13 1.77747 0.00001 0.00000 0.00017 0.00017 1.77764 A14 1.98650 0.00000 0.00000 -0.00001 -0.00001 1.98649 A15 1.75532 0.00000 0.00000 -0.00006 -0.00006 1.75527 A16 1.68337 -0.00001 0.00000 -0.00002 -0.00002 1.68336 A17 1.20108 0.00001 0.00000 0.00008 0.00008 1.20116 A18 1.75532 0.00000 0.00000 -0.00005 -0.00005 1.75527 A19 1.68338 -0.00001 0.00000 -0.00003 -0.00003 1.68335 A20 1.77750 0.00001 0.00000 0.00014 0.00014 1.77764 A21 1.98649 0.00000 0.00000 0.00000 0.00000 1.98648 A22 2.07698 0.00000 0.00000 0.00004 0.00004 2.07703 A23 2.07480 -0.00001 0.00000 -0.00008 -0.00008 2.07472 A24 1.20109 0.00001 0.00000 0.00007 0.00007 1.20116 A25 2.06288 0.00000 0.00000 -0.00002 -0.00002 2.06287 A26 2.10306 0.00000 0.00000 -0.00004 -0.00004 2.10302 A27 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06287 A28 1.77747 0.00001 0.00000 0.00017 0.00017 1.77764 A29 1.75532 0.00000 0.00000 -0.00006 -0.00006 1.75527 A30 1.68337 -0.00001 0.00000 -0.00002 -0.00002 1.68336 A31 2.07697 0.00001 0.00000 0.00005 0.00005 2.07702 A32 2.07482 -0.00001 0.00000 -0.00011 -0.00011 2.07471 A33 1.98650 0.00000 0.00000 -0.00001 -0.00001 1.98649 A34 1.20108 0.00001 0.00000 0.00008 0.00008 1.20116 D1 1.40021 -0.00001 0.00000 -0.00004 -0.00004 1.40016 D2 -2.29945 -0.00001 0.00000 -0.00014 -0.00014 -2.29959 D3 -0.37942 0.00000 0.00000 0.00002 0.00002 -0.37941 D4 0.31572 0.00000 0.00000 -0.00001 -0.00001 0.31570 D5 3.10292 -0.00002 0.00000 -0.00024 -0.00024 3.10268 D6 2.87106 0.00000 0.00000 -0.00008 -0.00008 2.87097 D7 -0.62492 -0.00001 0.00000 -0.00031 -0.00031 -0.62523 D8 -1.59201 0.00000 0.00000 -0.00006 -0.00006 -1.59208 D9 1.19519 -0.00002 0.00000 -0.00029 -0.00029 1.19490 D10 -3.10460 0.00000 0.00000 0.00000 0.00000 -3.10461 D11 1.03370 -0.00001 0.00000 -0.00010 -0.00010 1.03361 D12 -0.98660 -0.00001 0.00000 -0.00008 -0.00008 -0.98668 D13 1.15828 0.00000 0.00000 0.00002 0.00002 1.15831 D14 -0.98659 -0.00001 0.00000 -0.00007 -0.00007 -0.98667 D15 -3.00690 -0.00001 0.00000 -0.00005 -0.00005 -3.00695 D16 -0.95970 0.00001 0.00000 0.00008 0.00008 -0.95962 D17 -3.10458 0.00000 0.00000 -0.00002 -0.00002 -3.10460 D18 1.15830 0.00000 0.00000 0.00000 0.00000 1.15830 D19 0.82286 0.00000 0.00000 -0.00004 -0.00004 0.82282 D20 -3.10289 0.00002 0.00000 0.00021 0.00021 -3.10268 D21 0.62491 0.00002 0.00000 0.00033 0.00033 0.62524 D22 -1.19518 0.00002 0.00000 0.00028 0.00028 -1.19490 D23 -0.31568 0.00000 0.00000 -0.00002 -0.00002 -0.31570 D24 -2.87107 0.00000 0.00000 0.00010 0.00010 -2.87097 D25 1.59203 0.00000 0.00000 0.00005 0.00005 1.59207 D26 2.29942 0.00001 0.00000 0.00017 0.00017 2.29959 D27 -1.40020 0.00001 0.00000 0.00003 0.00003 -1.40017 D28 0.37942 0.00000 0.00000 -0.00002 -0.00002 0.37941 D29 3.10460 0.00000 0.00000 0.00000 0.00000 3.10461 D30 -1.15828 0.00000 0.00000 -0.00002 -0.00002 -1.15831 D31 0.95970 -0.00001 0.00000 -0.00008 -0.00008 0.95962 D32 -1.03370 0.00001 0.00000 0.00010 0.00010 -1.03361 D33 0.98659 0.00001 0.00000 0.00007 0.00007 0.98667 D34 3.10458 0.00000 0.00000 0.00002 0.00002 3.10460 D35 0.98660 0.00001 0.00000 0.00008 0.00008 0.98668 D36 3.00690 0.00001 0.00000 0.00005 0.00005 3.00695 D37 -1.15830 0.00000 0.00000 0.00000 0.00000 -1.15830 D38 -0.82286 0.00000 0.00000 0.00004 0.00004 -0.82282 D39 0.37942 0.00000 0.00000 -0.00002 -0.00002 0.37941 D40 -1.40021 0.00001 0.00000 0.00004 0.00004 -1.40016 D41 2.29945 0.00001 0.00000 0.00014 0.00014 2.29959 D42 1.59201 0.00000 0.00000 0.00006 0.00006 1.59208 D43 -1.19519 0.00002 0.00000 0.00029 0.00029 -1.19490 D44 -0.31572 0.00000 0.00000 0.00001 0.00001 -0.31570 D45 -3.10292 0.00002 0.00000 0.00024 0.00024 -3.10268 D46 -2.87106 0.00000 0.00000 0.00008 0.00008 -2.87097 D47 0.62492 0.00001 0.00000 0.00031 0.00031 0.62523 D48 1.19518 -0.00002 0.00000 -0.00028 -0.00028 1.19490 D49 3.10289 -0.00002 0.00000 -0.00021 -0.00021 3.10268 D50 -0.62491 -0.00002 0.00000 -0.00033 -0.00033 -0.62524 D51 -1.59203 0.00000 0.00000 -0.00005 -0.00005 -1.59207 D52 0.31568 0.00000 0.00000 0.00002 0.00002 0.31570 D53 2.87107 0.00000 0.00000 -0.00010 -0.00010 2.87097 D54 -0.37942 0.00000 0.00000 0.00002 0.00002 -0.37941 D55 -2.29942 -0.00001 0.00000 -0.00017 -0.00017 -2.29959 D56 1.40020 -0.00001 0.00000 -0.00003 -0.00003 1.40017 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.210690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0201 -DE/DX = 0.0 ! ! R5 R(2,15) 2.6315 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R11 R(7,10) 2.6315 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0024 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.877 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4507 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.843 -DE/DX = 0.0 ! ! A7 A(1,2,15) 68.8172 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1944 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.4965 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1943 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8785 -DE/DX = 0.0 ! ! A13 A(4,6,9) 101.8417 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.818 -DE/DX = 0.0 ! ! A15 A(7,6,9) 100.5726 -DE/DX = 0.0 ! ! A16 A(8,6,9) 96.45 -DE/DX = 0.0 ! ! A17 A(6,7,10) 68.8169 -DE/DX = 0.0 ! ! A18 A(6,9,10) 100.5725 -DE/DX = 0.0 ! ! A19 A(6,9,11) 96.4507 -DE/DX = 0.0 ! ! A20 A(6,9,12) 101.843 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8173 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0024 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.877 -DE/DX = 0.0 ! ! A24 A(7,10,9) 68.8172 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1944 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.4965 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1943 -DE/DX = 0.0 ! ! A28 A(1,14,12) 101.8417 -DE/DX = 0.0 ! ! A29 A(1,14,15) 100.5726 -DE/DX = 0.0 ! ! A30 A(1,14,16) 96.45 -DE/DX = 0.0 ! ! A31 A(12,14,15) 119.0013 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8785 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.818 -DE/DX = 0.0 ! ! A34 A(2,15,14) 68.8169 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 80.2258 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -131.749 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) -21.7393 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.0892 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7843 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.4996 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.8054 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -91.2157 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 68.4793 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -177.8808 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 59.2269 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.5282 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 66.3647 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.5276 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -172.2827 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.9868 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -177.8792 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 66.3657 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) 47.1464 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -177.7825 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 35.8049 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) -68.4787 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -18.0874 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -164.5 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2164 -DE/DX = 0.0 ! ! D26 D(4,6,7,10) 131.7471 -DE/DX = 0.0 ! ! D27 D(8,6,7,10) -80.2253 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 21.7393 -DE/DX = 0.0 ! ! D29 D(4,6,9,10) 177.8808 -DE/DX = 0.0 ! ! D30 D(4,6,9,11) -66.3647 -DE/DX = 0.0 ! ! D31 D(4,6,9,12) 54.9868 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) -59.2269 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 56.5276 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) 177.8792 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 56.5282 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 172.2827 -DE/DX = 0.0 ! ! D37 D(8,6,9,12) -66.3657 -DE/DX = 0.0 ! ! D38 D(6,7,10,9) -47.1464 -DE/DX = 0.0 ! ! D39 D(6,9,10,7) 21.7393 -DE/DX = 0.0 ! ! D40 D(11,9,10,7) -80.2258 -DE/DX = 0.0 ! ! D41 D(12,9,10,7) 131.749 -DE/DX = 0.0 ! ! D42 D(6,9,12,13) 91.2157 -DE/DX = 0.0 ! ! D43 D(6,9,12,14) -68.4793 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) -18.0892 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -177.7843 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -164.4996 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 35.8054 -DE/DX = 0.0 ! ! D48 D(9,12,14,1) 68.4787 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 177.7825 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -35.8049 -DE/DX = 0.0 ! ! D51 D(13,12,14,1) -91.2164 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) 18.0874 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) 164.5 -DE/DX = 0.0 ! ! D54 D(1,14,15,2) -21.7393 -DE/DX = 0.0 ! ! D55 D(12,14,15,2) -131.7471 -DE/DX = 0.0 ! ! D56 D(16,14,15,2) 80.2253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074243 1.801470 0.000000 4 C 1.389283 2.130122 2.127343 0.000000 5 H 2.121287 2.437440 3.056421 1.075835 0.000000 6 C 2.412306 3.378394 2.705500 1.389283 2.121286 7 H 3.378390 4.251438 3.756569 2.130114 2.437420 8 H 2.705522 3.756586 2.555974 2.127359 3.056432 9 C 3.146403 4.036310 3.447894 2.676320 3.198975 10 H 4.036310 4.999926 4.164899 3.479236 4.042510 11 H 3.447894 4.164899 4.022945 2.776567 2.921251 12 C 2.676320 3.479236 2.776567 2.878496 3.573349 13 H 3.198975 4.042510 2.921251 3.573349 4.423432 14 C 2.020088 2.456854 2.392146 2.676343 3.198995 15 H 2.456859 2.631474 2.545581 3.479258 4.042537 16 H 2.392135 2.545568 3.106650 2.776589 2.921272 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074243 1.801481 0.000000 9 C 2.020088 2.456859 2.392135 0.000000 10 H 2.456854 2.631474 2.545568 1.075992 0.000000 11 H 2.392146 2.545581 3.106650 1.074243 1.801470 12 C 2.676343 3.479258 2.776589 1.389283 2.130122 13 H 3.198995 4.042537 2.921272 2.121287 2.437440 14 C 3.146442 4.036339 3.447939 2.412306 3.378394 15 H 4.036339 4.999950 4.164931 3.378390 4.251438 16 H 3.447939 4.164931 4.022991 2.705522 3.756586 11 12 13 14 15 11 H 0.000000 12 C 2.127343 0.000000 13 H 3.056421 1.075835 0.000000 14 C 2.705500 1.389283 2.121286 0.000000 15 H 3.756569 2.130114 2.437420 1.075996 0.000000 16 H 2.555974 2.127359 3.056432 1.074243 1.801481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906653 4.0349921 2.4722274 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10058 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65471 -0.63080 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50757 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33719 -0.28099 Alpha virt. eigenvalues -- 0.14412 0.20689 0.28001 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33097 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88001 0.88850 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97940 0.98262 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12129 1.14700 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28949 1.29574 1.31547 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38375 1.40634 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48854 1.61262 1.62750 1.67694 Alpha virt. eigenvalues -- 1.77724 1.95862 2.00087 2.28233 2.30838 Alpha virt. eigenvalues -- 2.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373338 0.387640 0.397093 0.438454 -0.042371 -0.112883 2 H 0.387640 0.471751 -0.024075 -0.044484 -0.002378 0.003387 3 H 0.397093 -0.024075 0.474387 -0.049716 0.002273 0.000554 4 C 0.438454 -0.044484 -0.049716 5.303927 0.407701 0.438455 5 H -0.042371 -0.002378 0.002273 0.407701 0.468703 -0.042371 6 C -0.112883 0.003387 0.000554 0.438455 -0.042371 5.373331 7 H 0.003387 -0.000062 -0.000042 -0.044487 -0.002378 0.387640 8 H 0.000554 -0.000042 0.001855 -0.049713 0.002273 0.397093 9 C -0.018447 0.000187 0.000461 -0.055890 0.000217 0.093283 10 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.010556 11 H 0.000461 -0.000011 -0.000005 -0.006394 0.000398 -0.021019 12 C -0.055890 0.001085 -0.006394 -0.052761 0.000011 -0.055886 13 H 0.000217 -0.000016 0.000398 0.000011 0.000004 0.000217 14 C 0.093283 -0.010556 -0.021019 -0.055886 0.000217 -0.018445 15 H -0.010555 -0.000294 -0.000563 0.001085 -0.000016 0.000187 16 H -0.021020 -0.000563 0.000959 -0.006394 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003387 0.000554 -0.018447 0.000187 0.000461 -0.055890 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001085 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006394 4 C -0.044487 -0.049713 -0.055890 0.001085 -0.006394 -0.052761 5 H -0.002378 0.002273 0.000217 -0.000016 0.000398 0.000011 6 C 0.387640 0.397093 0.093283 -0.010556 -0.021019 -0.055886 7 H 0.471752 -0.024074 -0.010555 -0.000294 -0.000563 0.001085 8 H -0.024074 0.474381 -0.021020 -0.000563 0.000959 -0.006394 9 C -0.010555 -0.021020 5.373338 0.387640 0.397093 0.438454 10 H -0.000294 -0.000563 0.387640 0.471751 -0.024075 -0.044484 11 H -0.000563 0.000959 0.397093 -0.024075 0.474387 -0.049716 12 C 0.001085 -0.006394 0.438454 -0.044484 -0.049716 5.303927 13 H -0.000016 0.000398 -0.042371 -0.002378 0.002273 0.407701 14 C 0.000187 0.000461 -0.112883 0.003387 0.000554 0.438455 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044487 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001855 -0.049713 13 14 15 16 1 C 0.000217 0.093283 -0.010555 -0.021020 2 H -0.000016 -0.010556 -0.000294 -0.000563 3 H 0.000398 -0.021019 -0.000563 0.000959 4 C 0.000011 -0.055886 0.001085 -0.006394 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018445 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042371 -0.112883 0.003387 0.000554 10 H -0.002378 0.003387 -0.000062 -0.000042 11 H 0.002273 0.000554 -0.000042 0.001855 12 C 0.407701 0.438455 -0.044487 -0.049713 13 H 0.468703 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373331 0.387640 0.397093 15 H -0.002378 0.387640 0.471752 -0.024074 16 H 0.002273 0.397093 -0.024074 0.474381 Mulliken charges: 1 1 C -0.433448 2 H 0.218431 3 H 0.223844 4 C -0.224993 5 H 0.207335 6 C -0.433447 7 H 0.218431 8 H 0.223846 9 C -0.433448 10 H 0.218431 11 H 0.223844 12 C -0.224993 13 H 0.207335 14 C -0.433447 15 H 0.218431 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008827 4 C -0.017657 6 C 0.008830 9 C 0.008827 12 C -0.017657 14 C 0.008830 Electronic spatial extent (au): = 569.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9304 YY= -36.4426 ZZ= -44.5216 XY= -0.1310 XZ= 1.5988 YZ= 0.8065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0345 YY= 2.5223 ZZ= -5.5568 XY= -0.1310 XZ= 1.5988 YZ= 0.8065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.0062 YYYY= -90.9542 ZZZZ= -399.3632 XXXY= -0.5682 XXXZ= 5.1175 YYYX= 0.8302 YYYZ= -16.9637 ZZZX= 12.1529 ZZZY= -15.2145 XXYY= -68.7641 XXZZ= -113.0270 YYZZ= -71.3947 XXYZ= -2.7863 YYXZ= 0.7386 ZZXY= 1.0446 N-N= 2.317731594736D+02 E-N=-1.001887560933D+03 KE= 2.312271889266D+02 Symmetry AG KE= 1.142144603918D+02 Symmetry AU KE= 1.170127285348D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|VR813|10-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||optfreq_chair_TS_guess_(B)||0,1|C,1.3641158979,0.130180 9145,-0.7727895081|H,2.3231760659,-0.3507969001,-0.8541719858|H,1.4157 116977,1.2031826757,-0.7708008181|C,0.2515328028,-0.4869908375,-1.3307 916093|H,0.3137638462,-1.5363285055,-1.5597866898|C,-1.0088286062,0.08 361636,-1.2042832905|H,-1.8588939804,-0.4328931407,-1.6146183056|H,-1. 0985587218,1.1538432284,-1.2279777552|C,-1.3641158979,-0.1301809145,0. 7727895081|H,-2.3231760659,0.3507969001,0.8541719858|H,-1.4157116977,- 1.2031826757,0.7708008181|C,-0.2515328028,0.4869908375,1.3307916093|H, -0.3137638462,1.5363285055,1.5597866898|C,1.0088286062,-0.08361636,1.2 042832905|H,1.8588939804,0.4328931407,1.6146183056|H,1.0985587218,-1.1 538432284,1.2279777552||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.61 93224|RMSD=7.386e-009|RMSF=2.308e-005|Dipole=0.,0.,0.|Quadrupole=2.256 0408,1.8752687,-4.1313095,-0.0973686,1.1886615,0.5995835|PG=CI [X(C6H1 0)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:44:09 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).chk" -------------------------- optfreq_chair_TS_guess_(B) -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3641158979,0.1301809145,-0.7727895081 H,0,2.3231760659,-0.3507969001,-0.8541719858 H,0,1.4157116977,1.2031826757,-0.7708008181 C,0,0.2515328028,-0.4869908375,-1.3307916093 H,0,0.3137638462,-1.5363285055,-1.5597866898 C,0,-1.0088286062,0.08361636,-1.2042832905 H,0,-1.8588939804,-0.4328931407,-1.6146183056 H,0,-1.0985587218,1.1538432284,-1.2279777552 C,0,-1.3641158979,-0.1301809145,0.7727895081 H,0,-2.3231760659,0.3507969001,0.8541719858 H,0,-1.4157116977,-1.2031826757,0.7708008181 C,0,-0.2515328028,0.4869908375,1.3307916093 H,0,-0.3137638462,1.5363285055,1.5597866898 C,0,1.0088286062,-0.08361636,1.2042832905 H,0,1.8588939804,0.4328931407,1.6146183056 H,0,1.0985587218,-1.1538432284,1.2279777552 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.6315 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0201 calculate D2E/DX2 analytically ! ! R11 R(7,10) 2.6315 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8173 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0024 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5725 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.877 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4507 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.843 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 68.8172 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.1944 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.4965 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1943 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.0013 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 118.8785 calculate D2E/DX2 analytically ! ! A13 A(4,6,9) 101.8417 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.818 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 100.5726 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 96.45 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 68.8169 calculate D2E/DX2 analytically ! ! A18 A(6,9,10) 100.5725 calculate D2E/DX2 analytically ! ! A19 A(6,9,11) 96.4507 calculate D2E/DX2 analytically ! ! A20 A(6,9,12) 101.843 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 113.8173 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.0024 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.877 calculate D2E/DX2 analytically ! ! A24 A(7,10,9) 68.8172 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1944 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 120.4965 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.1943 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 101.8417 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 100.5726 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 96.45 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 119.0013 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 118.8785 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.818 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 68.8169 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 80.2258 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -131.749 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) -21.7393 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 18.0892 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 177.7843 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 164.4996 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -35.8054 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -91.2157 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 68.4793 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) -177.8808 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 59.2269 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -56.5282 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) 66.3647 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -56.5276 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -172.2827 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.9868 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -177.8792 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 66.3657 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) 47.1464 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -177.7825 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 35.8049 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,9) -68.4787 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) -18.0874 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -164.5 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,9) 91.2164 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,10) 131.7471 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,10) -80.2253 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) 21.7393 calculate D2E/DX2 analytically ! ! D29 D(4,6,9,10) 177.8808 calculate D2E/DX2 analytically ! ! D30 D(4,6,9,11) -66.3647 calculate D2E/DX2 analytically ! ! D31 D(4,6,9,12) 54.9868 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) -59.2269 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 56.5276 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,12) 177.8792 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) 56.5282 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 172.2827 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,12) -66.3657 calculate D2E/DX2 analytically ! ! D38 D(6,7,10,9) -47.1464 calculate D2E/DX2 analytically ! ! D39 D(6,9,10,7) 21.7393 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,7) -80.2258 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,7) 131.749 calculate D2E/DX2 analytically ! ! D42 D(6,9,12,13) 91.2157 calculate D2E/DX2 analytically ! ! D43 D(6,9,12,14) -68.4793 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) -18.0892 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) -177.7843 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) -164.4996 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) 35.8054 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,1) 68.4787 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 177.7825 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) -35.8049 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,1) -91.2164 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) 18.0874 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) 164.5 calculate D2E/DX2 analytically ! ! D54 D(1,14,15,2) -21.7393 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,2) -131.7471 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,2) 80.2253 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 H 1.074243 1.801470 0.000000 4 C 1.389283 2.130122 2.127343 0.000000 5 H 2.121287 2.437440 3.056421 1.075835 0.000000 6 C 2.412306 3.378394 2.705500 1.389283 2.121286 7 H 3.378390 4.251438 3.756569 2.130114 2.437420 8 H 2.705522 3.756586 2.555974 2.127359 3.056432 9 C 3.146403 4.036310 3.447894 2.676320 3.198975 10 H 4.036310 4.999926 4.164899 3.479236 4.042510 11 H 3.447894 4.164899 4.022945 2.776567 2.921251 12 C 2.676320 3.479236 2.776567 2.878496 3.573349 13 H 3.198975 4.042510 2.921251 3.573349 4.423432 14 C 2.020088 2.456854 2.392146 2.676343 3.198995 15 H 2.456859 2.631474 2.545581 3.479258 4.042537 16 H 2.392135 2.545568 3.106650 2.776589 2.921272 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074243 1.801481 0.000000 9 C 2.020088 2.456859 2.392135 0.000000 10 H 2.456854 2.631474 2.545568 1.075992 0.000000 11 H 2.392146 2.545581 3.106650 1.074243 1.801470 12 C 2.676343 3.479258 2.776589 1.389283 2.130122 13 H 3.198995 4.042537 2.921272 2.121287 2.437440 14 C 3.146442 4.036339 3.447939 2.412306 3.378394 15 H 4.036339 4.999950 4.164931 3.378390 4.251438 16 H 3.447939 4.164931 4.022991 2.705522 3.756586 11 12 13 14 15 11 H 0.000000 12 C 2.127343 0.000000 13 H 3.056421 1.075835 0.000000 14 C 2.705500 1.389283 2.121286 0.000000 15 H 3.756569 2.130114 2.437420 1.075996 0.000000 16 H 2.555974 2.127359 3.056432 1.074243 1.801481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364116 0.130181 -0.772790 2 1 0 2.323176 -0.350797 -0.854172 3 1 0 1.415712 1.203183 -0.770801 4 6 0 0.251533 -0.486991 -1.330792 5 1 0 0.313764 -1.536329 -1.559787 6 6 0 -1.008829 0.083616 -1.204283 7 1 0 -1.858894 -0.432893 -1.614618 8 1 0 -1.098559 1.153843 -1.227978 9 6 0 -1.364116 -0.130181 0.772790 10 1 0 -2.323176 0.350797 0.854172 11 1 0 -1.415712 -1.203183 0.770801 12 6 0 -0.251533 0.486991 1.330792 13 1 0 -0.313764 1.536329 1.559787 14 6 0 1.008829 -0.083616 1.204283 15 1 0 1.858894 0.432893 1.614618 16 1 0 1.098559 -1.153843 1.227978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906653 4.0349921 2.4722274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7731594736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\optfreq_chair_TS_guess_(B).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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322407 A.U. after 1 cycles NFock= 1 Conv=0.83D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D+01 3.45D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D+00 5.37D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.75D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.38D-03 2.78D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-04 3.20D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-06 8.45D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.50D-08 6.54D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.90D-10 5.39D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-12 6.68D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.82D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.47D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.85D-02 1.04D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.13D-03 1.68D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.29D-05 1.79D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.03D-06 2.13D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.29D-08 2.32D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.00D-10 2.01D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D-13 1.12D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.32D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10058 -1.03222 -0.95526 -0.87200 Alpha occ. eigenvalues -- -0.76460 -0.74767 -0.65471 -0.63080 -0.60686 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50757 -0.50294 Alpha occ. eigenvalues -- -0.47903 -0.33719 -0.28099 Alpha virt. eigenvalues -- 0.14412 0.20689 0.28001 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33097 0.34111 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88001 0.88850 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97940 0.98262 1.06959 1.07134 Alpha virt. eigenvalues -- 1.07492 1.09165 1.12129 1.14700 1.20029 Alpha virt. eigenvalues -- 1.26125 1.28949 1.29574 1.31547 1.33176 Alpha virt. eigenvalues -- 1.34291 1.38376 1.40634 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48854 1.61262 1.62750 1.67694 Alpha virt. eigenvalues -- 1.77724 1.95862 2.00087 2.28233 2.30838 Alpha virt. eigenvalues -- 2.75437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373338 0.387640 0.397093 0.438454 -0.042371 -0.112883 2 H 0.387640 0.471751 -0.024075 -0.044484 -0.002378 0.003387 3 H 0.397093 -0.024075 0.474387 -0.049716 0.002273 0.000554 4 C 0.438454 -0.044484 -0.049716 5.303927 0.407701 0.438455 5 H -0.042371 -0.002378 0.002273 0.407701 0.468703 -0.042371 6 C -0.112883 0.003387 0.000554 0.438455 -0.042371 5.373331 7 H 0.003387 -0.000062 -0.000042 -0.044487 -0.002378 0.387640 8 H 0.000554 -0.000042 0.001855 -0.049713 0.002273 0.397093 9 C -0.018447 0.000187 0.000461 -0.055890 0.000217 0.093283 10 H 0.000187 0.000000 -0.000011 0.001085 -0.000016 -0.010556 11 H 0.000461 -0.000011 -0.000005 -0.006394 0.000398 -0.021019 12 C -0.055890 0.001085 -0.006394 -0.052761 0.000011 -0.055886 13 H 0.000217 -0.000016 0.000398 0.000011 0.000004 0.000217 14 C 0.093283 -0.010556 -0.021019 -0.055886 0.000217 -0.018445 15 H -0.010555 -0.000294 -0.000563 0.001085 -0.000016 0.000187 16 H -0.021020 -0.000563 0.000959 -0.006394 0.000398 0.000461 7 8 9 10 11 12 1 C 0.003387 0.000554 -0.018447 0.000187 0.000461 -0.055890 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001085 3 H -0.000042 0.001855 0.000461 -0.000011 -0.000005 -0.006394 4 C -0.044487 -0.049713 -0.055890 0.001085 -0.006394 -0.052761 5 H -0.002378 0.002273 0.000217 -0.000016 0.000398 0.000011 6 C 0.387640 0.397093 0.093283 -0.010556 -0.021019 -0.055886 7 H 0.471752 -0.024074 -0.010555 -0.000294 -0.000563 0.001085 8 H -0.024074 0.474381 -0.021020 -0.000563 0.000959 -0.006394 9 C -0.010555 -0.021020 5.373338 0.387640 0.397093 0.438454 10 H -0.000294 -0.000563 0.387640 0.471751 -0.024075 -0.044484 11 H -0.000563 0.000959 0.397093 -0.024075 0.474387 -0.049716 12 C 0.001085 -0.006394 0.438454 -0.044484 -0.049716 5.303927 13 H -0.000016 0.000398 -0.042371 -0.002378 0.002273 0.407701 14 C 0.000187 0.000461 -0.112883 0.003387 0.000554 0.438455 15 H 0.000000 -0.000011 0.003387 -0.000062 -0.000042 -0.044487 16 H -0.000011 -0.000005 0.000554 -0.000042 0.001855 -0.049713 13 14 15 16 1 C 0.000217 0.093283 -0.010555 -0.021020 2 H -0.000016 -0.010556 -0.000294 -0.000563 3 H 0.000398 -0.021019 -0.000563 0.000959 4 C 0.000011 -0.055886 0.001085 -0.006394 5 H 0.000004 0.000217 -0.000016 0.000398 6 C 0.000217 -0.018445 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042371 -0.112883 0.003387 0.000554 10 H -0.002378 0.003387 -0.000062 -0.000042 11 H 0.002273 0.000554 -0.000042 0.001855 12 C 0.407701 0.438455 -0.044487 -0.049713 13 H 0.468703 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373331 0.387640 0.397093 15 H -0.002378 0.387640 0.471752 -0.024074 16 H 0.002273 0.397093 -0.024074 0.474381 Mulliken charges: 1 1 C -0.433448 2 H 0.218431 3 H 0.223844 4 C -0.224993 5 H 0.207335 6 C -0.433447 7 H 0.218431 8 H 0.223846 9 C -0.433448 10 H 0.218431 11 H 0.223844 12 C -0.224993 13 H 0.207335 14 C -0.433447 15 H 0.218431 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008827 4 C -0.017657 6 C 0.008830 9 C 0.008827 12 C -0.017657 14 C 0.008830 APT charges: 1 1 C 0.084251 2 H 0.018063 3 H -0.009729 4 C -0.212651 5 H 0.027470 6 C 0.084261 7 H 0.018061 8 H -0.009725 9 C 0.084251 10 H 0.018063 11 H -0.009729 12 C -0.212651 13 H 0.027470 14 C 0.084261 15 H 0.018061 16 H -0.009725 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092585 4 C -0.185181 6 C 0.092596 9 C 0.092585 12 C -0.185181 14 C 0.092596 Electronic spatial extent (au): = 569.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9304 YY= -36.4426 ZZ= -44.5216 XY= -0.1310 XZ= 1.5988 YZ= 0.8065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0345 YY= 2.5223 ZZ= -5.5568 XY= -0.1310 XZ= 1.5988 YZ= 0.8065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.0062 YYYY= -90.9542 ZZZZ= -399.3632 XXXY= -0.5682 XXXZ= 5.1175 YYYX= 0.8302 YYYZ= -16.9637 ZZZX= 12.1529 ZZZY= -15.2145 XXYY= -68.7641 XXZZ= -113.0270 YYZZ= -71.3947 XXYZ= -2.7863 YYXZ= 0.7386 ZZXY= 1.0446 N-N= 2.317731594736D+02 E-N=-1.001887560827D+03 KE= 2.312271888965D+02 Symmetry AG KE= 1.142144603820D+02 Symmetry AU KE= 1.170127285145D+02 Exact polarizability: 70.695 -1.011 51.826 1.415 7.623 62.329 Approx polarizability: 68.985 -1.349 48.498 1.219 9.652 61.439 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 --- -817.9365 -4.4833 -4.4324 -0.0007 -0.0006 -0.0006 Low frequencies --- 2.8089 209.6225 396.2786 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7372295 0.6720886 7.6604719 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.9365 209.6225 396.2786 Red. masses -- 9.8896 2.2189 6.7678 Frc consts -- 3.8982 0.0574 0.6262 IR Inten -- 5.8715 1.5801 0.0000 Raman Activ -- 0.0000 0.0000 16.9066 Depolar (P) -- 0.0000 0.0000 0.3854 Depolar (U) -- 0.0000 0.0000 0.5564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.44 -0.03 0.16 0.01 -0.06 0.01 0.33 2 1 -0.02 0.04 -0.01 0.05 0.33 -0.03 -0.06 0.02 0.24 3 1 0.08 0.02 -0.19 -0.22 0.17 0.10 -0.01 0.01 0.16 4 6 -0.13 0.00 -0.02 0.06 0.00 0.01 -0.04 0.02 0.19 5 1 -0.05 0.00 -0.01 0.21 0.00 0.04 -0.05 0.00 0.25 6 6 0.14 0.00 -0.42 -0.02 -0.16 -0.02 -0.06 0.01 0.33 7 1 -0.02 -0.04 0.00 0.05 -0.33 0.04 -0.03 0.02 0.24 8 1 0.01 -0.02 0.21 -0.17 -0.17 -0.17 -0.04 0.01 0.15 9 6 -0.01 0.01 0.44 -0.03 0.16 0.01 0.06 -0.01 -0.33 10 1 -0.02 0.04 -0.01 0.05 0.33 -0.03 0.06 -0.02 -0.24 11 1 0.08 0.02 -0.19 -0.22 0.17 0.10 0.01 -0.01 -0.16 12 6 -0.13 0.00 -0.02 0.06 0.00 0.01 0.04 -0.02 -0.19 13 1 -0.05 0.00 -0.01 0.21 0.00 0.04 0.05 0.00 -0.25 14 6 0.14 0.00 -0.42 -0.02 -0.16 -0.02 0.06 -0.01 -0.33 15 1 -0.02 -0.04 0.00 0.05 -0.33 0.04 0.03 -0.02 -0.24 16 1 0.01 -0.02 0.21 -0.17 -0.17 -0.17 0.04 -0.01 -0.15 4 5 6 AG AU AG Frequencies -- 419.2894 422.0600 497.1410 Red. masses -- 4.3768 1.9977 1.8038 Frc consts -- 0.4533 0.2097 0.2627 IR Inten -- 0.0000 6.3553 0.0000 Raman Activ -- 17.2065 0.0000 3.8792 Depolar (P) -- 0.7500 0.0000 0.5420 Depolar (U) -- 0.8571 0.0000 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.01 -0.17 -0.04 0.05 -0.06 -0.09 0.06 -0.03 2 1 0.17 -0.07 -0.12 0.02 0.16 0.00 0.03 0.29 0.02 3 1 0.27 0.01 -0.21 -0.20 0.06 -0.23 -0.35 0.07 -0.05 4 6 0.12 0.00 0.02 -0.02 -0.13 0.11 0.00 -0.11 0.02 5 1 0.10 0.00 0.02 -0.07 -0.19 0.40 -0.02 -0.13 0.12 6 6 0.13 -0.01 0.23 0.06 0.05 -0.04 0.09 0.06 0.01 7 1 0.11 0.07 0.17 -0.02 0.16 -0.01 -0.04 0.29 0.00 8 1 0.18 0.00 0.30 0.27 0.07 -0.15 0.35 0.09 0.08 9 6 -0.20 -0.01 0.17 -0.04 0.05 -0.06 0.09 -0.06 0.03 10 1 -0.17 0.07 0.12 0.02 0.16 0.00 -0.03 -0.29 -0.02 11 1 -0.27 -0.01 0.21 -0.20 0.06 -0.23 0.35 -0.07 0.05 12 6 -0.12 0.00 -0.02 -0.02 -0.13 0.11 0.00 0.11 -0.02 13 1 -0.10 0.00 -0.02 -0.07 -0.19 0.40 0.02 0.13 -0.12 14 6 -0.13 0.01 -0.23 0.06 0.05 -0.04 -0.09 -0.06 -0.01 15 1 -0.11 -0.07 -0.17 -0.02 0.16 -0.01 0.04 -0.29 0.00 16 1 -0.18 0.00 -0.30 0.27 0.07 -0.15 -0.35 -0.09 -0.08 7 8 9 AU AG AU Frequencies -- 528.1729 574.9595 876.2054 Red. masses -- 1.5773 2.6363 1.6035 Frc consts -- 0.2593 0.5135 0.7253 IR Inten -- 1.2942 0.0000 172.1810 Raman Activ -- 0.0000 36.2284 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.03 0.06 0.08 -0.07 -0.03 0.01 0.04 2 1 -0.03 -0.24 0.03 0.00 -0.03 -0.05 -0.04 -0.06 0.37 3 1 0.30 -0.02 -0.14 0.13 0.07 -0.10 0.06 0.01 -0.14 4 6 -0.02 0.06 0.09 -0.04 0.05 0.21 0.03 -0.01 -0.15 5 1 -0.07 -0.01 0.36 -0.11 -0.04 0.58 -0.06 -0.13 0.35 6 6 -0.06 -0.01 -0.06 -0.03 0.07 -0.08 0.02 0.01 0.04 7 1 0.03 -0.24 0.04 0.02 -0.03 -0.05 -0.09 -0.06 0.36 8 1 -0.23 -0.03 -0.23 -0.08 0.07 -0.14 -0.01 0.01 -0.15 9 6 0.08 -0.01 -0.03 -0.06 -0.08 0.07 -0.03 0.01 0.04 10 1 -0.03 -0.24 0.03 0.00 0.03 0.05 -0.04 -0.06 0.37 11 1 0.30 -0.02 -0.14 -0.13 -0.07 0.10 0.06 0.01 -0.14 12 6 -0.02 0.06 0.09 0.04 -0.05 -0.21 0.03 -0.01 -0.15 13 1 -0.07 -0.01 0.36 0.11 0.04 -0.58 -0.06 -0.13 0.35 14 6 -0.06 -0.01 -0.06 0.03 -0.07 0.08 0.02 0.01 0.04 15 1 0.03 -0.24 0.04 -0.02 0.03 0.05 -0.09 -0.06 0.36 16 1 -0.23 -0.03 -0.23 0.08 -0.07 0.14 -0.01 0.01 -0.15 10 11 12 AG AU AG Frequencies -- 876.6546 905.3569 909.7426 Red. masses -- 1.3915 1.1815 1.1448 Frc consts -- 0.6301 0.5706 0.5582 IR Inten -- 0.0000 30.2457 0.0000 Raman Activ -- 9.7348 0.0000 0.7409 Depolar (P) -- 0.7221 0.0000 0.7500 Depolar (U) -- 0.8386 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.04 0.01 -0.02 -0.03 0.05 0.01 2 1 0.07 0.11 -0.32 0.06 0.10 -0.44 -0.14 -0.22 0.22 3 1 -0.08 -0.02 0.13 0.00 0.02 -0.19 0.24 0.03 -0.26 4 6 -0.02 -0.03 0.11 -0.06 0.00 -0.01 -0.02 0.00 0.00 5 1 0.08 0.10 -0.43 -0.11 0.00 -0.02 0.06 0.00 0.01 6 6 -0.03 -0.02 -0.01 0.03 -0.01 0.03 -0.02 -0.05 -0.02 7 1 0.04 0.11 -0.33 -0.10 -0.10 0.43 -0.07 0.22 -0.26 8 1 0.03 -0.01 0.15 -0.06 -0.02 0.18 0.14 -0.03 0.33 9 6 -0.04 0.02 0.00 0.04 0.01 -0.02 0.03 -0.05 -0.01 10 1 -0.07 -0.11 0.32 0.06 0.10 -0.44 0.14 0.22 -0.22 11 1 0.08 0.02 -0.13 0.00 0.02 -0.19 -0.24 -0.03 0.26 12 6 0.02 0.03 -0.11 -0.06 0.00 -0.01 0.02 0.00 0.00 13 1 -0.08 -0.10 0.43 -0.11 0.00 -0.02 -0.06 0.00 -0.01 14 6 0.03 0.02 0.01 0.03 -0.01 0.03 0.02 0.05 0.02 15 1 -0.04 -0.11 0.33 -0.10 -0.10 0.43 0.07 -0.22 0.26 16 1 -0.03 0.01 -0.15 -0.06 -0.02 0.18 -0.14 0.03 -0.33 13 14 15 AU AG AU Frequencies -- 1019.2642 1087.1134 1097.0764 Red. masses -- 1.2973 1.9467 1.2728 Frc consts -- 0.7941 1.3555 0.9026 IR Inten -- 3.4606 0.0000 38.2989 Raman Activ -- 0.0000 36.4967 0.0000 Depolar (P) -- 0.0000 0.1284 0.0000 Depolar (U) -- 0.0000 0.2276 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.01 0.12 -0.01 0.05 -0.06 0.02 -0.01 2 1 -0.15 -0.22 0.02 0.25 0.26 -0.14 -0.16 -0.19 0.12 3 1 0.33 0.06 -0.19 -0.08 0.01 -0.04 0.12 0.01 -0.23 4 6 -0.02 0.00 0.00 0.02 -0.02 -0.10 -0.01 -0.03 0.05 5 1 0.19 0.00 0.04 -0.06 -0.13 0.35 0.08 0.09 -0.43 6 6 -0.01 -0.08 0.01 -0.13 -0.02 0.01 0.06 0.02 0.02 7 1 -0.15 0.22 -0.08 -0.19 0.25 -0.22 0.11 -0.18 0.17 8 1 0.24 -0.05 0.30 0.09 0.01 -0.01 -0.03 0.01 -0.26 9 6 -0.01 0.08 -0.01 -0.12 0.01 -0.05 -0.06 0.02 -0.01 10 1 -0.15 -0.22 0.02 -0.25 -0.26 0.14 -0.16 -0.19 0.12 11 1 0.33 0.06 -0.19 0.08 -0.01 0.04 0.12 0.01 -0.23 12 6 -0.02 0.00 0.00 -0.02 0.02 0.10 -0.01 -0.03 0.05 13 1 0.19 0.00 0.04 0.06 0.13 -0.35 0.08 0.09 -0.43 14 6 -0.01 -0.08 0.01 0.13 0.02 -0.01 0.06 0.02 0.02 15 1 -0.15 0.22 -0.08 0.19 -0.25 0.22 0.11 -0.18 0.17 16 1 0.24 -0.05 0.30 -0.09 -0.01 0.01 -0.03 0.01 -0.26 16 17 18 AG AU AU Frequencies -- 1107.4369 1135.3285 1137.4309 Red. masses -- 1.0523 1.7037 1.0261 Frc consts -- 0.7604 1.2938 0.7822 IR Inten -- 0.0000 4.2766 2.7816 Raman Activ -- 3.5614 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.11 0.02 0.00 -0.01 0.00 0.01 2 1 0.11 0.14 0.26 0.21 0.15 0.34 -0.08 -0.09 -0.24 3 1 -0.21 -0.02 -0.27 -0.01 0.03 -0.05 0.11 -0.02 0.39 4 6 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 5 1 -0.26 -0.01 -0.05 0.06 0.01 -0.32 0.16 0.00 0.03 6 6 0.01 0.03 0.01 -0.11 0.02 -0.04 -0.01 0.00 -0.02 7 1 0.20 -0.13 -0.20 -0.32 0.14 0.24 -0.16 0.09 0.20 8 1 -0.29 0.01 0.18 0.03 0.03 -0.04 0.24 0.03 -0.32 9 6 -0.01 0.03 0.00 0.11 0.02 0.00 -0.01 0.00 0.01 10 1 -0.11 -0.14 -0.26 0.21 0.15 0.34 -0.08 -0.09 -0.24 11 1 0.21 0.02 0.27 -0.01 0.03 -0.05 0.11 -0.02 0.39 12 6 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 0.00 0.00 13 1 0.26 0.01 0.05 0.06 0.01 -0.32 0.16 0.00 0.03 14 6 -0.01 -0.03 -0.01 -0.11 0.02 -0.04 -0.01 0.00 -0.02 15 1 -0.20 0.13 0.20 -0.32 0.14 0.24 -0.16 0.09 0.20 16 1 0.29 -0.01 -0.18 0.03 0.03 -0.04 0.24 0.03 -0.32 19 20 21 AG AG AG Frequencies -- 1164.9716 1222.1014 1247.4741 Red. masses -- 1.2574 1.1710 1.2330 Frc consts -- 1.0054 1.0304 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0115 12.6538 7.7075 Depolar (P) -- 0.6648 0.0867 0.7500 Depolar (U) -- 0.7987 0.1595 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 0.02 0.04 0.03 0.00 0.01 -0.07 2 1 0.12 0.07 0.42 0.01 0.01 0.04 0.00 -0.04 0.36 3 1 -0.02 0.02 0.16 0.11 0.05 -0.44 -0.01 0.00 0.34 4 6 -0.01 -0.04 0.03 0.00 -0.04 0.00 -0.02 0.00 0.00 5 1 0.04 0.01 -0.20 0.05 0.03 -0.28 0.01 0.00 0.00 6 6 -0.05 0.01 -0.04 -0.03 0.04 0.02 -0.03 -0.01 0.06 7 1 -0.27 0.06 0.35 -0.03 0.01 0.03 0.13 0.04 -0.34 8 1 -0.03 0.02 0.16 0.05 0.05 -0.44 0.11 0.00 -0.32 9 6 -0.06 -0.01 0.02 -0.02 -0.04 -0.03 0.00 -0.01 0.07 10 1 -0.12 -0.07 -0.42 -0.01 -0.01 -0.04 0.00 0.04 -0.36 11 1 0.02 -0.02 -0.16 -0.11 -0.05 0.44 0.01 0.00 -0.34 12 6 0.01 0.04 -0.03 0.00 0.04 0.00 0.02 0.00 0.00 13 1 -0.04 -0.01 0.20 -0.05 -0.03 0.28 -0.01 0.00 0.00 14 6 0.05 -0.01 0.04 0.03 -0.04 -0.02 0.03 0.01 -0.06 15 1 0.27 -0.06 -0.35 0.03 -0.01 -0.03 -0.13 -0.04 0.34 16 1 0.03 -0.02 -0.16 -0.05 -0.05 0.44 -0.11 0.00 0.32 22 23 24 AU AU AG Frequencies -- 1267.2738 1367.7964 1391.5049 Red. masses -- 1.3422 1.4593 1.8717 Frc consts -- 1.2700 1.6086 2.1353 IR Inten -- 6.2074 2.9408 0.0000 Raman Activ -- 0.0000 0.0000 23.9033 Depolar (P) -- 0.0000 0.0000 0.2108 Depolar (U) -- 0.0000 0.0000 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.08 -0.05 -0.05 0.01 0.00 -0.08 -0.01 2 1 0.07 0.10 -0.24 -0.06 -0.04 -0.15 0.08 0.08 0.13 3 1 0.00 0.00 -0.41 -0.15 -0.05 -0.22 -0.35 -0.06 -0.25 4 6 0.01 0.01 -0.03 0.10 0.00 0.02 -0.01 0.15 0.05 5 1 0.00 0.00 -0.02 0.51 0.01 0.09 0.00 0.17 -0.01 6 6 -0.05 -0.01 0.06 -0.04 0.05 -0.03 0.01 -0.08 -0.01 7 1 0.02 0.10 -0.25 -0.11 0.04 0.12 -0.12 0.08 0.09 8 1 0.15 0.01 -0.38 -0.22 0.05 0.15 0.42 -0.05 -0.11 9 6 0.03 -0.01 0.08 -0.05 -0.05 0.01 0.00 0.08 0.01 10 1 0.07 0.10 -0.24 -0.06 -0.04 -0.15 -0.08 -0.08 -0.13 11 1 0.00 0.00 -0.41 -0.15 -0.05 -0.22 0.35 0.06 0.25 12 6 0.01 0.01 -0.03 0.10 0.00 0.02 0.01 -0.15 -0.05 13 1 0.00 0.00 -0.02 0.51 0.01 0.09 0.00 -0.17 0.01 14 6 -0.05 -0.01 0.06 -0.04 0.05 -0.03 -0.01 0.08 0.01 15 1 0.02 0.10 -0.25 -0.11 0.04 0.12 0.12 -0.08 -0.09 16 1 0.15 0.01 -0.38 -0.22 0.05 0.15 -0.42 0.05 0.11 25 26 27 AG AU AU Frequencies -- 1411.8093 1414.3870 1575.1808 Red. masses -- 1.3655 1.9619 1.4009 Frc consts -- 1.6035 2.3124 2.0480 IR Inten -- 0.0000 1.1724 4.9023 Raman Activ -- 26.1108 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.03 -0.02 -0.08 -0.04 -0.02 0.03 0.02 2 1 -0.04 -0.05 0.05 0.05 0.04 0.22 -0.17 -0.23 -0.12 3 1 -0.18 -0.06 -0.10 -0.35 -0.07 -0.18 -0.14 0.02 -0.03 4 6 0.07 0.00 0.01 -0.01 0.15 0.05 0.12 0.00 0.02 5 1 0.61 0.01 0.11 0.00 0.18 0.00 -0.49 -0.01 -0.09 6 6 -0.05 0.05 0.01 0.03 -0.08 -0.03 -0.01 -0.03 -0.02 7 1 -0.02 0.05 -0.06 -0.12 0.04 0.19 -0.21 0.22 0.05 8 1 -0.21 0.05 0.03 0.39 -0.06 -0.04 -0.14 -0.03 -0.02 9 6 0.04 0.06 0.03 -0.02 -0.08 -0.04 -0.02 0.03 0.02 10 1 0.04 0.05 -0.05 0.05 0.04 0.22 -0.17 -0.23 -0.12 11 1 0.18 0.06 0.10 -0.35 -0.07 -0.18 -0.14 0.02 -0.03 12 6 -0.07 0.00 -0.01 -0.01 0.15 0.05 0.12 0.00 0.02 13 1 -0.61 -0.01 -0.11 0.00 0.18 0.00 -0.49 -0.01 -0.09 14 6 0.05 -0.05 -0.01 0.03 -0.08 -0.03 -0.01 -0.03 -0.02 15 1 0.02 -0.05 0.06 -0.12 0.04 0.19 -0.21 0.22 0.05 16 1 0.21 -0.05 -0.03 0.39 -0.06 -0.04 -0.14 -0.03 -0.02 28 29 30 AG AU AU Frequencies -- 1605.9510 1677.7009 1679.4414 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8907 2.3749 2.0325 IR Inten -- 0.0000 0.1995 11.5314 Raman Activ -- 18.3086 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.07 0.02 0.00 -0.05 -0.04 -0.02 2 1 0.18 0.30 0.06 -0.08 -0.29 0.04 0.14 0.33 0.05 3 1 0.27 -0.02 -0.03 -0.35 0.04 0.04 0.33 -0.05 -0.01 4 6 -0.10 0.00 -0.02 -0.09 0.00 -0.02 0.00 0.02 0.02 5 1 0.29 0.01 0.05 0.21 0.00 0.04 0.00 0.03 0.00 6 6 0.00 0.02 -0.01 0.07 -0.02 0.03 0.06 -0.03 0.00 7 1 0.20 -0.30 0.01 -0.08 0.28 -0.07 -0.16 0.32 -0.01 8 1 0.24 0.03 0.12 -0.32 -0.05 -0.16 -0.31 -0.06 -0.12 9 6 0.00 0.02 -0.01 0.07 0.02 0.00 -0.05 -0.04 -0.02 10 1 -0.18 -0.30 -0.06 -0.08 -0.29 0.04 0.14 0.33 0.05 11 1 -0.27 0.02 0.03 -0.35 0.04 0.04 0.33 -0.05 -0.01 12 6 0.10 0.00 0.02 -0.09 0.00 -0.02 0.00 0.02 0.02 13 1 -0.29 -0.01 -0.05 0.21 0.00 0.04 0.00 0.03 0.00 14 6 0.00 -0.02 0.01 0.07 -0.02 0.03 0.06 -0.03 0.00 15 1 -0.20 0.30 -0.01 -0.08 0.28 -0.07 -0.16 0.32 -0.01 16 1 -0.24 -0.03 -0.12 -0.32 -0.05 -0.16 -0.31 -0.06 -0.12 31 32 33 AG AG AU Frequencies -- 1680.6975 1731.9343 3299.2034 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4470 6.8003 IR Inten -- 0.0000 0.0000 19.0332 Raman Activ -- 18.7575 3.3070 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.02 0.11 0.04 0.04 0.03 0.01 0.00 2 1 -0.14 -0.33 -0.03 -0.02 -0.22 0.00 -0.33 0.17 0.02 3 1 -0.33 0.05 0.01 -0.32 0.06 -0.03 0.00 -0.26 -0.01 4 6 0.00 -0.02 -0.02 -0.20 0.00 -0.04 0.00 0.02 0.00 5 1 0.00 -0.03 -0.01 0.33 0.01 0.06 0.02 -0.27 -0.06 6 6 -0.06 0.03 0.00 0.12 -0.03 0.00 -0.03 0.01 -0.01 7 1 0.16 -0.33 0.02 -0.02 0.22 -0.01 0.30 0.19 0.14 8 1 0.30 0.06 0.12 -0.31 -0.07 -0.08 0.02 -0.26 0.00 9 6 -0.05 -0.04 -0.02 -0.11 -0.04 -0.04 0.03 0.01 0.00 10 1 0.14 0.33 0.03 0.02 0.22 0.00 -0.33 0.17 0.02 11 1 0.33 -0.05 -0.01 0.32 -0.06 0.03 0.00 -0.26 -0.01 12 6 0.00 0.02 0.02 0.20 0.00 0.04 0.00 0.02 0.00 13 1 0.00 0.03 0.01 -0.33 -0.01 -0.06 0.02 -0.27 -0.06 14 6 0.06 -0.03 0.00 -0.12 0.03 0.00 -0.03 0.01 -0.01 15 1 -0.16 0.33 -0.02 0.02 -0.22 0.01 0.30 0.19 0.14 16 1 -0.30 -0.06 -0.12 0.31 0.07 0.08 0.02 -0.26 0.00 34 35 36 AG AG AU Frequencies -- 3299.6606 3304.0297 3306.0284 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8388 6.8073 IR Inten -- 0.0000 0.0000 42.1615 Raman Activ -- 48.7141 150.1043 0.0000 Depolar (P) -- 0.7500 0.2649 0.0000 Depolar (U) -- 0.8571 0.4188 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 0.00 2 1 -0.33 0.18 0.02 0.31 -0.16 -0.02 0.32 -0.17 -0.03 3 1 -0.01 -0.32 -0.01 0.00 0.24 0.01 0.01 0.34 0.01 4 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.37 0.08 0.00 0.00 0.00 6 6 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 7 1 -0.30 -0.19 -0.14 -0.27 -0.17 -0.13 0.29 0.18 0.14 8 1 -0.02 0.33 0.00 -0.02 0.23 0.00 0.02 -0.34 0.00 9 6 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 0.00 10 1 0.33 -0.18 -0.02 -0.31 0.16 0.02 0.32 -0.17 -0.03 11 1 0.01 0.32 0.01 0.00 -0.24 -0.01 0.01 0.34 0.01 12 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 -0.37 -0.08 0.00 0.00 0.00 14 6 -0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.01 -0.01 15 1 0.30 0.19 0.14 0.27 0.17 0.13 0.29 0.18 0.14 16 1 0.02 -0.33 0.00 0.02 -0.23 0.00 0.02 -0.34 0.00 37 38 39 AU AG AU Frequencies -- 3317.0093 3319.5663 3372.4660 Red. masses -- 1.0878 1.0838 1.1146 Frc consts -- 7.0517 7.0363 7.4692 IR Inten -- 26.4810 0.0000 6.2402 Raman Activ -- 0.0000 318.9724 0.0000 Depolar (P) -- 0.0000 0.1426 0.0000 Depolar (U) -- 0.0000 0.2496 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.02 0.00 0.02 -0.04 0.00 2 1 -0.08 0.04 0.00 -0.12 0.06 0.01 -0.30 0.15 0.02 3 1 -0.01 -0.22 0.00 -0.01 -0.27 -0.01 0.02 0.36 0.01 4 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 5 1 -0.04 0.61 0.14 -0.03 0.55 0.12 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.02 0.04 0.01 7 1 0.07 0.04 0.03 0.11 0.07 0.05 -0.27 -0.16 -0.13 8 1 0.02 -0.22 0.00 0.02 -0.26 0.00 0.03 -0.36 0.00 9 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 -0.04 0.00 10 1 -0.08 0.04 0.00 0.12 -0.06 -0.01 -0.30 0.15 0.02 11 1 -0.01 -0.22 0.00 0.01 0.27 0.01 0.02 0.36 0.01 12 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 13 1 -0.04 0.61 0.14 0.03 -0.55 -0.12 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.02 0.04 0.01 15 1 0.07 0.04 0.03 -0.11 -0.07 -0.05 -0.27 -0.16 -0.13 16 1 0.02 -0.22 0.00 -0.02 0.26 0.00 0.03 -0.36 0.00 40 41 42 AG AG AU Frequencies -- 3378.1061 3378.4567 3382.9845 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4887 7.4994 IR Inten -- 0.0000 0.0000 43.2977 Raman Activ -- 124.8020 93.2159 0.0000 Depolar (P) -- 0.6431 0.7499 0.0000 Depolar (U) -- 0.7828 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 2 1 -0.29 0.14 0.02 0.30 -0.14 -0.02 0.28 -0.14 -0.02 3 1 0.02 0.34 0.01 -0.02 -0.39 0.00 -0.02 -0.37 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.17 0.04 0.00 0.00 0.00 0.01 -0.17 -0.04 6 6 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 7 1 0.27 0.16 0.12 0.25 0.15 0.12 -0.25 -0.15 -0.12 8 1 -0.04 0.36 0.00 -0.03 0.37 -0.01 0.03 -0.37 0.01 9 6 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 10 1 0.29 -0.14 -0.02 -0.30 0.14 0.02 0.28 -0.14 -0.02 11 1 -0.02 -0.34 -0.01 0.02 0.39 0.00 -0.02 -0.37 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.17 -0.04 0.00 0.00 0.00 0.01 -0.17 -0.04 14 6 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 0.01 15 1 -0.27 -0.16 -0.12 -0.25 -0.15 -0.12 -0.25 -0.15 -0.12 16 1 0.04 -0.36 0.00 0.03 -0.37 0.01 0.03 -0.37 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13282 447.27255 730.00614 X -0.17975 0.98370 0.00566 Y 0.13676 0.01929 0.99042 Z 0.97416 0.17880 -0.13799 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19365 0.11865 Rotational constants (GHZ): 4.59067 4.03499 2.47223 1 imaginary frequencies ignored. Zero-point vibrational energy 400718.3 (Joules/Mol) 95.77397 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 570.16 603.26 607.25 715.27 (Kelvin) 759.92 827.24 1260.66 1261.31 1302.61 1308.92 1466.49 1564.11 1578.45 1593.35 1633.48 1636.51 1676.13 1758.33 1794.83 1823.32 1967.95 2002.06 2031.28 2034.98 2266.33 2310.60 2413.83 2416.34 2418.15 2491.86 4746.81 4747.47 4753.76 4756.63 4772.43 4776.11 4852.22 4860.34 4860.84 4867.35 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.846 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.885 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810281D-57 -57.091365 -131.457725 Total V=0 0.129229D+14 13.111362 30.190026 Vib (Bot) 0.216159D-69 -69.665227 -160.410114 Vib (Bot) 1 0.947638D+00 -0.023357 -0.053782 Vib (Bot) 2 0.450997D+00 -0.345826 -0.796294 Vib (Bot) 3 0.419006D+00 -0.377780 -0.869870 Vib (Bot) 4 0.415374D+00 -0.381561 -0.878577 Vib (Bot) 5 0.331435D+00 -0.479602 -1.104325 Vib (Bot) 6 0.303312D+00 -0.518111 -1.192995 Vib (Bot) 7 0.266368D+00 -0.574518 -1.322877 Vib (V=0) 0.344746D+01 0.537499 1.237637 Vib (V=0) 1 0.157146D+01 0.196302 0.452003 Vib (V=0) 2 0.117335D+01 0.069427 0.159862 Vib (V=0) 3 0.115235D+01 0.061586 0.141807 Vib (V=0) 4 0.115003D+01 0.060708 0.139786 Vib (V=0) 5 0.109987D+01 0.041343 0.095196 Vib (V=0) 6 0.108481D+01 0.035352 0.081401 Vib (V=0) 7 0.106653D+01 0.027971 0.064407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128252D+06 5.108065 11.761755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005660 -0.000044486 -0.000021568 2 1 0.000005822 0.000001759 0.000003513 3 1 -0.000005352 -0.000002980 -0.000002090 4 6 0.000011637 0.000057298 -0.000061433 5 1 0.000000498 -0.000005855 -0.000003613 6 6 0.000002277 -0.000050047 -0.000018609 7 1 -0.000005483 0.000004865 0.000002213 8 1 0.000007268 -0.000003249 -0.000001680 9 6 -0.000005660 0.000044486 0.000021568 10 1 -0.000005822 -0.000001759 -0.000003513 11 1 0.000005352 0.000002980 0.000002090 12 6 -0.000011637 -0.000057298 0.000061433 13 1 -0.000000498 0.000005855 0.000003613 14 6 -0.000002277 0.000050047 0.000018609 15 1 0.000005483 -0.000004865 -0.000002213 16 1 -0.000007268 0.000003249 0.000001680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061433 RMS 0.000023084 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039267 RMS 0.000009153 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05537 0.00456 0.00933 0.01315 0.01404 Eigenvalues --- 0.01444 0.01657 0.01822 0.02446 0.02798 Eigenvalues --- 0.02981 0.03907 0.04441 0.04521 0.04919 Eigenvalues --- 0.05348 0.05787 0.05983 0.06292 0.06563 Eigenvalues --- 0.07866 0.07968 0.08024 0.10923 0.13827 Eigenvalues --- 0.14696 0.15162 0.15691 0.33588 0.34623 Eigenvalues --- 0.35095 0.35612 0.35757 0.38777 0.38931 Eigenvalues --- 0.39477 0.39531 0.39601 0.39666 0.45536 Eigenvalues --- 0.51402 0.54336 Eigenvectors required to have negative eigenvalues: R10 R4 R11 R5 D45 1 -0.44934 0.44934 -0.19951 0.19951 -0.13808 D5 D20 D49 R14 R3 1 -0.13808 -0.13807 -0.13807 0.13576 -0.13576 Angle between quadratic step and forces= 27.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016646 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62537 0.00000 0.00000 -0.00003 -0.00003 2.62534 R4 3.81741 0.00004 0.00000 0.00065 0.00065 3.81806 R5 4.97276 0.00001 0.00000 0.00040 0.00040 4.97317 R6 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R7 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 3.81741 0.00004 0.00000 0.00065 0.00065 3.81806 R11 4.97276 0.00001 0.00000 0.00040 0.00040 4.97317 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.62537 0.00000 0.00000 -0.00003 -0.00003 2.62534 R15 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R16 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A2 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A3 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A4 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A5 1.68338 -0.00001 0.00000 -0.00022 -0.00022 1.68316 A6 1.77750 0.00001 0.00000 0.00013 0.00013 1.77762 A7 1.20109 0.00001 0.00000 0.00007 0.00007 1.20116 A8 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A9 2.10306 0.00000 0.00000 0.00008 0.00008 2.10314 A10 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A11 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A12 2.07482 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A13 1.77747 0.00001 0.00000 0.00015 0.00015 1.77762 A14 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A15 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A16 1.68337 -0.00001 0.00000 -0.00021 -0.00021 1.68316 A17 1.20108 0.00001 0.00000 0.00008 0.00008 1.20116 A18 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A19 1.68338 -0.00001 0.00000 -0.00022 -0.00022 1.68316 A20 1.77750 0.00001 0.00000 0.00013 0.00013 1.77762 A21 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A22 2.07698 0.00000 0.00000 0.00009 0.00009 2.07707 A23 2.07480 -0.00001 0.00000 -0.00005 -0.00005 2.07474 A24 1.20109 0.00001 0.00000 0.00007 0.00007 1.20116 A25 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A26 2.10306 0.00000 0.00000 0.00008 0.00008 2.10314 A27 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283 A28 1.77747 0.00001 0.00000 0.00015 0.00015 1.77762 A29 1.75532 0.00000 0.00000 -0.00004 -0.00004 1.75528 A30 1.68337 -0.00001 0.00000 -0.00021 -0.00021 1.68316 A31 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A32 2.07482 -0.00001 0.00000 -0.00008 -0.00008 2.07474 A33 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A34 1.20108 0.00001 0.00000 0.00008 0.00008 1.20116 D1 1.40021 -0.00001 0.00000 -0.00020 -0.00020 1.40001 D2 -2.29945 -0.00001 0.00000 -0.00010 -0.00010 -2.29956 D3 -0.37942 0.00000 0.00000 0.00006 0.00006 -0.37936 D4 0.31572 0.00000 0.00000 -0.00015 -0.00015 0.31556 D5 3.10292 -0.00002 0.00000 -0.00024 -0.00024 3.10268 D6 2.87106 0.00000 0.00000 -0.00002 -0.00002 2.87103 D7 -0.62492 -0.00001 0.00000 -0.00011 -0.00011 -0.62503 D8 -1.59201 0.00000 0.00000 -0.00023 -0.00023 -1.59224 D9 1.19519 -0.00002 0.00000 -0.00032 -0.00032 1.19487 D10 -3.10460 0.00000 0.00000 0.00007 0.00007 -3.10453 D11 1.03370 -0.00001 0.00000 -0.00009 -0.00009 1.03362 D12 -0.98660 -0.00001 0.00000 -0.00004 -0.00004 -0.98664 D13 1.15828 0.00000 0.00000 0.00011 0.00011 1.15839 D14 -0.98659 -0.00001 0.00000 -0.00005 -0.00005 -0.98664 D15 -3.00690 -0.00001 0.00000 0.00000 0.00000 -3.00690 D16 -0.95970 0.00001 0.00000 0.00020 0.00020 -0.95950 D17 -3.10458 0.00000 0.00000 0.00004 0.00004 -3.10453 D18 1.15830 0.00000 0.00000 0.00009 0.00009 1.15839 D19 0.82286 0.00000 0.00000 -0.00001 -0.00001 0.82285 D20 -3.10289 0.00002 0.00000 0.00021 0.00021 -3.10268 D21 0.62491 0.00002 0.00000 0.00012 0.00012 0.62503 D22 -1.19518 0.00002 0.00000 0.00030 0.00030 -1.19487 D23 -0.31568 0.00000 0.00000 0.00012 0.00012 -0.31556 D24 -2.87107 0.00000 0.00000 0.00003 0.00003 -2.87103 D25 1.59203 0.00000 0.00000 0.00022 0.00022 1.59224 D26 2.29942 0.00001 0.00000 0.00014 0.00014 2.29956 D27 -1.40020 0.00001 0.00000 0.00019 0.00019 -1.40001 D28 0.37942 0.00000 0.00000 -0.00006 -0.00006 0.37936 D29 3.10460 0.00000 0.00000 -0.00007 -0.00007 3.10453 D30 -1.15828 0.00000 0.00000 -0.00011 -0.00011 -1.15839 D31 0.95970 -0.00001 0.00000 -0.00020 -0.00020 0.95950 D32 -1.03370 0.00001 0.00000 0.00009 0.00009 -1.03362 D33 0.98659 0.00001 0.00000 0.00005 0.00005 0.98664 D34 3.10458 0.00000 0.00000 -0.00004 -0.00004 3.10453 D35 0.98660 0.00001 0.00000 0.00004 0.00004 0.98664 D36 3.00690 0.00001 0.00000 0.00000 0.00000 3.00690 D37 -1.15830 0.00000 0.00000 -0.00009 -0.00009 -1.15839 D38 -0.82286 0.00000 0.00000 0.00001 0.00001 -0.82285 D39 0.37942 0.00000 0.00000 -0.00006 -0.00006 0.37936 D40 -1.40021 0.00001 0.00000 0.00020 0.00020 -1.40001 D41 2.29945 0.00001 0.00000 0.00010 0.00010 2.29956 D42 1.59201 0.00000 0.00000 0.00023 0.00023 1.59224 D43 -1.19519 0.00002 0.00000 0.00032 0.00032 -1.19487 D44 -0.31572 0.00000 0.00000 0.00015 0.00015 -0.31556 D45 -3.10292 0.00002 0.00000 0.00024 0.00024 -3.10268 D46 -2.87106 0.00000 0.00000 0.00002 0.00002 -2.87103 D47 0.62492 0.00001 0.00000 0.00011 0.00011 0.62503 D48 1.19518 -0.00002 0.00000 -0.00030 -0.00030 1.19487 D49 3.10289 -0.00002 0.00000 -0.00021 -0.00021 3.10268 D50 -0.62491 -0.00002 0.00000 -0.00012 -0.00012 -0.62503 D51 -1.59203 0.00000 0.00000 -0.00022 -0.00022 -1.59224 D52 0.31568 0.00000 0.00000 -0.00012 -0.00012 0.31556 D53 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D54 -0.37942 0.00000 0.00000 0.00006 0.00006 -0.37936 D55 -2.29942 -0.00001 0.00000 -0.00014 -0.00014 -2.29956 D56 1.40020 -0.00001 0.00000 -0.00019 -0.00019 1.40001 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-7.102381D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0201 -DE/DX = 0.0 ! ! R5 R(2,15) 2.6315 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R11 R(7,10) 2.6315 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8173 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0024 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5725 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.877 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4507 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.843 -DE/DX = 0.0 ! ! A7 A(1,2,15) 68.8172 -DE/DX = 0.0 ! ! A8 A(1,4,5) 118.1944 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.4965 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1943 -DE/DX = 0.0 ! ! A11 A(4,6,7) 119.0013 -DE/DX = 0.0 ! ! A12 A(4,6,8) 118.8785 -DE/DX = 0.0 ! ! A13 A(4,6,9) 101.8417 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.818 -DE/DX = 0.0 ! ! A15 A(7,6,9) 100.5726 -DE/DX = 0.0 ! ! A16 A(8,6,9) 96.45 -DE/DX = 0.0 ! ! A17 A(6,7,10) 68.8169 -DE/DX = 0.0 ! ! A18 A(6,9,10) 100.5725 -DE/DX = 0.0 ! ! A19 A(6,9,11) 96.4507 -DE/DX = 0.0 ! ! A20 A(6,9,12) 101.843 -DE/DX = 0.0 ! ! A21 A(10,9,11) 113.8173 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.0024 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.877 -DE/DX = 0.0 ! ! A24 A(7,10,9) 68.8172 -DE/DX = 0.0 ! ! A25 A(9,12,13) 118.1944 -DE/DX = 0.0 ! ! A26 A(9,12,14) 120.4965 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.1943 -DE/DX = 0.0 ! ! A28 A(1,14,12) 101.8417 -DE/DX = 0.0 ! ! A29 A(1,14,15) 100.5726 -DE/DX = 0.0 ! ! A30 A(1,14,16) 96.45 -DE/DX = 0.0 ! ! A31 A(12,14,15) 119.0013 -DE/DX = 0.0 ! ! A32 A(12,14,16) 118.8785 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.818 -DE/DX = 0.0 ! ! A34 A(2,15,14) 68.8169 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 80.2258 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -131.749 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) -21.7393 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 18.0892 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 177.7843 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 164.4996 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -35.8054 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -91.2157 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 68.4793 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) -177.8808 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 59.2269 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.5282 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) 66.3647 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.5276 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -172.2827 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.9868 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -177.8792 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 66.3657 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) 47.1464 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -177.7825 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 35.8049 -DE/DX = 0.0 ! ! D22 D(1,4,6,9) -68.4787 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) -18.0874 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -164.5 -DE/DX = 0.0 ! ! D25 D(5,4,6,9) 91.2164 -DE/DX = 0.0 ! ! D26 D(4,6,7,10) 131.7471 -DE/DX = 0.0 ! ! D27 D(8,6,7,10) -80.2253 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) 21.7393 -DE/DX = 0.0 ! ! D29 D(4,6,9,10) 177.8808 -DE/DX = 0.0 ! ! D30 D(4,6,9,11) -66.3647 -DE/DX = 0.0 ! ! D31 D(4,6,9,12) 54.9868 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) -59.2269 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 56.5276 -DE/DX = 0.0 ! ! D34 D(7,6,9,12) 177.8792 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) 56.5282 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 172.2827 -DE/DX = 0.0 ! ! D37 D(8,6,9,12) -66.3657 -DE/DX = 0.0 ! ! D38 D(6,7,10,9) -47.1464 -DE/DX = 0.0 ! ! D39 D(6,9,10,7) 21.7393 -DE/DX = 0.0 ! ! D40 D(11,9,10,7) -80.2258 -DE/DX = 0.0 ! ! D41 D(12,9,10,7) 131.749 -DE/DX = 0.0 ! ! D42 D(6,9,12,13) 91.2157 -DE/DX = 0.0 ! ! D43 D(6,9,12,14) -68.4793 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) -18.0892 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) -177.7843 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) -164.4996 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) 35.8054 -DE/DX = 0.0 ! ! D48 D(9,12,14,1) 68.4787 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 177.7825 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -35.8049 -DE/DX = 0.0 ! ! D51 D(13,12,14,1) -91.2164 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) 18.0874 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) 164.5 -DE/DX = 0.0 ! ! D54 D(1,14,15,2) -21.7393 -DE/DX = 0.0 ! ! D55 D(12,14,15,2) -131.7471 -DE/DX = 0.0 ! ! D56 D(16,14,15,2) 80.2253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|VR813|10-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||opt freq_chair_TS_guess_(B)||0,1|C,1.3641158979,0.1301809145,-0.7727895081 |H,2.3231760659,-0.3507969001,-0.8541719858|H,1.4157116977,1.203182675 7,-0.7708008181|C,0.2515328028,-0.4869908375,-1.3307916093|H,0.3137638 462,-1.5363285055,-1.5597866898|C,-1.0088286062,0.08361636,-1.20428329 05|H,-1.8588939804,-0.4328931407,-1.6146183056|H,-1.0985587218,1.15384 32284,-1.2279777552|C,-1.3641158979,-0.1301809145,0.7727895081|H,-2.32 31760659,0.3507969001,0.8541719858|H,-1.4157116977,-1.2031826757,0.770 8008181|C,-0.2515328028,0.4869908375,1.3307916093|H,-0.3137638462,1.53 63285055,1.5597866898|C,1.0088286062,-0.08361636,1.2042832905|H,1.8588 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5,0.00000168,0.00000566,-0.00004449,-0.00002157,0.00000582,0.00000176, 0.00000351,-0.00000535,-0.00000298,-0.00000209,0.00001164,0.00005730,- 0.00006143,0.00000050,-0.00000586,-0.00000361,0.00000228,-0.00005005,- 0.00001861,-0.00000548,0.00000487,0.00000221,0.00000727,-0.00000325,-0 .00000168|||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 10 13:44:17 2015.