Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6504. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\ch air\opt1 berny\KK_TS_berny_chair.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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; ----------------- KK_TS_Berny_chair ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.14039 0.04452 -0.01003 H -0.13622 -0.50349 0.91159 H -0.15137 1.11663 0.05051 C -0.13194 -0.60456 -1.23765 C -0.13667 0.04418 -2.46547 H -0.12102 -1.68003 -1.23749 H -0.12971 -0.50409 -3.38692 H -0.14747 1.11628 -2.52634 C -2.27686 0.5693 -0.00008 H -2.27686 1.11747 0.92146 H -2.27686 -0.50286 0.06062 C -2.27686 1.21824 -1.2278 C -2.27686 0.5693 -2.45552 H -2.27686 2.29376 -1.2278 H -2.27686 1.11747 -3.37706 H -2.27686 -0.50286 -2.51623 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H3 Dist= 4.15D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.34D+00. Add virtual bond connecting atoms H11 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms H11 and H2 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.2066 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.3036 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.1954 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.297 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3887 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0755 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0755 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.505 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3943 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.9961 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1007 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 103.6478 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.973 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 85.3109 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 91.7879 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 124.2802 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 117.8599 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 121.3943 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 121.1007 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.505 calculate D2E/DX2 analytically ! ! A15 A(1,9,10) 97.229 calculate D2E/DX2 analytically ! ! A16 A(1,9,12) 96.1697 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 104.3359 calculate D2E/DX2 analytically ! ! A18 A(3,9,12) 84.4837 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.505 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.3943 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 121.1007 calculate D2E/DX2 analytically ! ! A22 A(2,11,9) 91.2123 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 124.2802 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 117.8599 calculate D2E/DX2 analytically ! ! A26 A(12,13,15) 121.3943 calculate D2E/DX2 analytically ! ! A27 A(12,13,16) 121.1007 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 117.505 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,10) -67.6915 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,10) 112.3085 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,10) 19.5441 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 77.3852 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -102.6148 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) 103.1209 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) -76.8791 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) 59.9716 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -177.2174 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -177.089 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.2779 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,9,11,2) 19.4522 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,2) -68.3531 calculate D2E/DX2 analytically ! ! D22 D(12,9,11,2) 111.6469 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) 77.6288 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) -102.3712 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,13) 103.4299 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,14) -76.5701 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D31 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D33 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D34 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 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 -0.140394 0.044517 -0.010035 2 1 0 -0.136224 -0.503495 0.911588 3 1 0 -0.151373 1.116634 0.050510 4 6 0 -0.131945 -0.604562 -1.237652 5 6 0 -0.136674 0.044179 -2.465468 6 1 0 -0.121024 -1.680026 -1.237487 7 1 0 -0.129711 -0.504087 -3.386923 8 1 0 -0.147469 1.116279 -2.526341 9 6 0 -2.276864 0.569301 -0.000085 10 1 0 -2.276864 1.117468 0.921455 11 1 0 -2.276864 -0.502863 0.060624 12 6 0 -2.276864 1.218244 -1.227803 13 6 0 -2.276864 0.569301 -2.455521 14 1 0 -2.276864 2.293764 -1.227803 15 1 0 -2.276864 1.117468 -3.377061 16 1 0 -2.276864 -0.502863 -2.516230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072251 0.000000 3 H 1.073881 1.834803 0.000000 4 C 1.388675 2.151619 2.149943 0.000000 5 C 2.455436 3.421177 2.735054 1.388675 0.000000 6 H 2.116852 2.450098 3.079150 1.075520 2.116852 7 H 3.421177 4.298516 3.800415 2.151619 1.072251 8 H 2.735054 3.800415 2.576854 2.149943 1.073881 9 C 2.200000 2.562104 2.195415 2.740475 3.306703 10 H 2.565814 2.685136 2.297011 3.496828 4.147724 11 H 2.206608 2.303579 2.672187 2.509291 3.355713 12 C 2.724903 3.481913 2.482362 2.814853 2.736907 13 C 3.289423 4.131664 3.331287 2.731636 2.203694 14 H 3.332653 4.121163 2.745438 3.605699 3.342583 15 H 4.129478 5.059878 4.033107 3.484700 2.561907 16 H 3.338434 4.041321 3.705217 2.499156 2.209580 6 7 8 9 10 6 H 0.000000 7 H 2.450098 0.000000 8 H 3.079150 1.834803 0.000000 9 C 3.352355 4.151277 3.348952 0.000000 10 H 4.139403 5.079550 4.052360 1.072251 0.000000 11 H 2.778211 4.061508 3.721335 1.073881 1.834803 12 C 3.612162 3.498355 2.496182 1.388675 2.151619 13 C 3.345254 2.574866 2.199665 2.455436 3.421177 14 H 4.520924 4.135219 2.758078 2.116852 2.450098 15 H 4.129334 2.690688 2.293044 3.421177 4.298516 16 H 2.769214 2.316975 2.675079 2.735054 3.800415 11 12 13 14 15 11 H 0.000000 12 C 2.149943 0.000000 13 C 2.735054 1.388675 0.000000 14 H 3.079150 1.075520 2.116852 0.000000 15 H 3.800415 2.151619 1.072251 2.450098 0.000000 16 H 2.576854 2.149943 1.073881 3.079150 1.834803 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966063 -1.296736 -0.293347 2 1 0 -1.169170 -2.236231 0.181860 3 1 0 -0.429670 -1.317127 -1.223448 4 6 0 -1.379661 -0.096748 0.270019 5 6 0 -1.149428 1.151843 -0.292503 6 1 0 -1.913186 -0.137023 1.203011 7 1 0 -1.490170 2.050283 0.183337 8 1 0 -0.622101 1.252532 -1.222562 9 6 0 1.149475 -1.151811 0.292737 10 1 0 1.484117 -2.050781 -0.186420 11 1 0 0.631499 -1.251653 1.228126 12 6 0 1.375699 0.096389 -0.272274 13 6 0 0.969513 1.297020 0.295103 14 1 0 1.899760 0.135809 -1.210650 15 1 0 1.169073 2.236173 -0.182277 16 1 0 0.442638 1.318269 1.230610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4885688 3.8721055 2.3701747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5371516516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724535. 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) = -231.571966362 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0018 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 canonical form, NReq=4700836. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 8.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.13D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17168 -11.17114 -11.17058 -11.17040 -11.15905 Alpha occ. eigenvalues -- -11.15884 -1.09667 -1.03239 -0.95484 -0.87332 Alpha occ. eigenvalues -- -0.76993 -0.74760 -0.65927 -0.64183 -0.61440 Alpha occ. eigenvalues -- -0.58460 -0.54162 -0.52235 -0.51251 -0.50125 Alpha occ. eigenvalues -- -0.46077 -0.31118 -0.27180 Alpha virt. eigenvalues -- 0.13096 0.17560 0.27256 0.28316 0.29348 Alpha virt. eigenvalues -- 0.29675 0.32465 0.35945 0.36942 0.37309 Alpha virt. eigenvalues -- 0.38703 0.39279 0.41372 0.53139 0.55202 Alpha virt. eigenvalues -- 0.58388 0.59063 0.86734 0.90705 0.92313 Alpha virt. eigenvalues -- 0.92819 0.99068 1.01155 1.02161 1.06209 Alpha virt. eigenvalues -- 1.06287 1.07283 1.12706 1.17507 1.18829 Alpha virt. eigenvalues -- 1.21825 1.28604 1.30688 1.32340 1.34152 Alpha virt. eigenvalues -- 1.36769 1.37392 1.41145 1.42134 1.42976 Alpha virt. eigenvalues -- 1.48700 1.55509 1.64387 1.64780 1.72520 Alpha virt. eigenvalues -- 1.73563 1.83856 2.03336 2.20666 2.25565 Alpha virt. eigenvalues -- 2.60131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370212 0.392273 0.402978 0.441738 -0.092028 -0.038713 2 H 0.392273 0.457627 -0.020248 -0.046920 0.002318 -0.001263 3 H 0.402978 -0.020248 0.447685 -0.049529 0.001700 0.001789 4 C 0.441738 -0.046920 -0.049529 5.303895 0.442535 0.404539 5 C -0.092028 0.002318 0.001700 0.442535 5.366918 -0.038716 6 H -0.038713 -0.001263 0.001789 0.404539 -0.038716 0.452758 7 H 0.002316 -0.000044 0.000001 -0.046939 0.392160 -0.001263 8 H 0.001697 0.000001 0.001287 -0.049505 0.402703 0.001788 9 C 0.041915 -0.004842 -0.020226 -0.040187 -0.012765 0.000227 10 H -0.004913 -0.000162 -0.001135 0.001010 0.000071 -0.000008 11 H -0.019295 -0.001141 0.001319 -0.008509 0.000432 0.000436 12 C -0.042272 0.001039 -0.009382 -0.043054 -0.040641 0.000137 13 C -0.013427 0.000080 0.000455 -0.041159 0.041166 0.000234 14 H 0.000238 -0.000009 0.000456 0.000153 0.000232 0.000002 15 H 0.000080 0.000000 -0.000002 0.001016 -0.004943 -0.000008 16 H 0.000451 -0.000001 0.000040 -0.008777 -0.019178 0.000430 7 8 9 10 11 12 1 C 0.002316 0.001697 0.041915 -0.004913 -0.019295 -0.042272 2 H -0.000044 0.000001 -0.004842 -0.000162 -0.001141 0.001039 3 H 0.000001 0.001287 -0.020226 -0.001135 0.001319 -0.009382 4 C -0.046939 -0.049505 -0.040187 0.001010 -0.008509 -0.043054 5 C 0.392160 0.402703 -0.012765 0.000071 0.000432 -0.040641 6 H -0.001263 0.001788 0.000227 -0.000008 0.000436 0.000137 7 H 0.457522 -0.020280 0.000070 0.000000 -0.000001 0.001003 8 H -0.020280 0.447239 0.000424 -0.000001 0.000038 -0.008951 9 C 0.000070 0.000424 5.369128 0.392224 0.402232 0.441514 10 H 0.000000 -0.000001 0.392224 0.457462 -0.020187 -0.047000 11 H -0.000001 0.000038 0.402232 -0.020187 0.446319 -0.049397 12 C 0.001003 -0.008951 0.441514 -0.047000 -0.049397 5.306729 13 C -0.004520 -0.019713 -0.092129 0.002317 0.001685 0.443107 14 H -0.000008 0.000450 -0.038813 -0.001252 0.001788 0.404467 15 H -0.000158 -0.001162 0.002320 -0.000044 0.000001 -0.047012 16 H -0.001062 0.001295 0.001674 0.000001 0.001288 -0.049503 13 14 15 16 1 C -0.013427 0.000238 0.000080 0.000451 2 H 0.000080 -0.000009 0.000000 -0.000001 3 H 0.000455 0.000456 -0.000002 0.000040 4 C -0.041159 0.000153 0.001016 -0.008777 5 C 0.041166 0.000232 -0.004943 -0.019178 6 H 0.000234 0.000002 -0.000008 0.000430 7 H -0.004520 -0.000008 -0.000158 -0.001062 8 H -0.019713 0.000450 -0.001162 0.001295 9 C -0.092129 -0.038813 0.002320 0.001674 10 H 0.002317 -0.001252 -0.000044 0.000001 11 H 0.001685 0.001788 0.000001 0.001288 12 C 0.443107 0.404467 -0.047012 -0.049503 13 C 5.368596 -0.038678 0.392289 0.402467 14 H -0.038678 0.452759 -0.001259 0.001789 15 H 0.392289 -0.001259 0.457697 -0.020209 16 H 0.402467 0.001789 -0.020209 0.446772 Mulliken charges: 1 1 C -0.443249 2 H 0.221292 3 H 0.242811 4 C -0.260307 5 C -0.441964 6 H 0.217631 7 H 0.221202 8 H 0.242692 9 C -0.442765 10 H 0.221618 11 H 0.242992 12 C -0.260786 13 C -0.442771 14 H 0.217685 15 H 0.221394 16 H 0.242523 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020854 4 C -0.042676 5 C 0.021931 9 C 0.021845 12 C -0.043101 13 C 0.021146 APT charges: 1 1 C -0.831654 2 H 0.531691 3 H 0.312386 4 C -0.528107 5 C -0.831853 6 H 0.499504 7 H 0.534442 8 H 0.312960 9 C -0.831867 10 H 0.532848 11 H 0.314917 12 C -0.525859 13 C -0.832779 14 H 0.497741 15 H 0.530866 16 H 0.314764 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012423 4 C -0.028603 5 C 0.015549 9 C 0.015897 12 C -0.028118 13 C 0.012852 Electronic spatial extent (au): = 583.4090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0056 Y= -0.0010 Z= 0.0064 Tot= 0.0085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0529 YY= -35.0882 ZZ= -38.1466 XY= -0.7706 XZ= -4.5890 YZ= -0.3495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6237 YY= 4.3410 ZZ= 1.2827 XY= -0.7706 XZ= -4.5890 YZ= -0.3495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1552 YYY= 0.0060 ZZZ= 0.0481 XYY= 0.0113 XXY= 0.0048 XXZ= 0.0609 XZZ= 0.0725 YZZ= 0.0070 YYZ= 0.0099 XYZ= 0.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.3606 YYYY= -311.0505 ZZZZ= -88.4593 XXXY= -3.9080 XXXZ= -22.2631 YYYX= -2.5695 YYYZ= -1.9811 ZZZX= -9.3020 ZZZY= -0.7173 XXYY= -117.9688 XXZZ= -79.4183 YYZZ= -71.3638 XXYZ= -0.2917 YYXZ= -8.9300 ZZXY= -0.3552 N-N= 2.295371516516D+02 E-N=-9.971791254153D+02 KE= 2.311568911975D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.497 -0.750 78.576 -2.829 -0.255 43.357 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 -0.027498233 0.008194748 -0.016379979 2 1 0.005829189 0.000269472 -0.000153459 3 1 0.027890883 -0.005519242 0.001706936 4 6 0.044275570 0.006080445 -0.000113987 5 6 -0.027588045 0.008009516 0.017542454 6 1 -0.001686303 -0.000651190 -0.000016636 7 1 0.005271394 0.000252734 0.000154877 8 1 0.027493905 -0.005436705 -0.001613423 9 6 0.027853856 -0.008593724 -0.017384237 10 1 -0.005566601 -0.000226968 -0.000165994 11 1 -0.027040081 0.005467638 0.001554969 12 6 -0.045417010 -0.005872512 -0.000757157 13 6 0.027279318 -0.007964319 0.017012838 14 1 0.001674498 0.000663414 0.000010227 15 1 -0.005876681 -0.000223941 0.000178952 16 1 -0.026895659 0.005550634 -0.001576379 ------------------------------------------------------------------- Cartesian Forces: Max 0.045417010 RMS 0.015693852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031630078 RMS 0.012926199 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.15196 -0.00065 0.00930 0.00959 0.01294 Eigenvalues --- 0.01520 0.01716 0.01837 0.02154 0.02856 Eigenvalues --- 0.04093 0.04304 0.05239 0.06473 0.07147 Eigenvalues --- 0.07532 0.09203 0.12253 0.12294 0.12988 Eigenvalues --- 0.13338 0.14607 0.14813 0.16221 0.16624 Eigenvalues --- 0.19820 0.25213 0.32728 0.34615 0.35871 Eigenvalues --- 0.36956 0.38834 0.39337 0.39726 0.39984 Eigenvalues --- 0.40008 0.40369 0.40605 0.48729 0.54331 Eigenvalues --- 0.65291 0.91119 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D17 D32 1 0.24161 0.22849 0.22691 0.22453 0.21911 R3 R15 D2 D22 D33 1 -0.21759 -0.21611 -0.21278 -0.20956 -0.18853 RFO step: Lambda0=4.526720992D-06 Lambda=-4.03156348D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.05730477 RMS(Int)= 0.00284718 Iteration 2 RMS(Cart)= 0.00395817 RMS(Int)= 0.00085808 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00085805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02626 -0.00721 0.00000 -0.00124 -0.00094 2.02532 R2 2.02934 -0.01032 0.00000 -0.00627 -0.00540 2.02394 R3 2.62422 -0.01767 0.00000 -0.00520 -0.00520 2.61901 R4 4.15740 0.02088 0.00000 -0.02684 -0.02900 4.12840 R5 4.16989 0.01951 0.00000 0.08493 0.08486 4.25474 R6 4.35313 0.00008 0.00000 0.13822 0.13881 4.49195 R7 4.14873 0.02040 0.00000 0.08857 0.08850 4.23723 R8 4.34072 0.00006 0.00000 0.13806 0.13859 4.47931 R9 2.62422 -0.01292 0.00000 -0.01256 -0.01256 2.61165 R10 2.03244 0.00063 0.00000 -0.00044 -0.00044 2.03200 R11 2.02626 -0.00023 0.00000 -0.00056 -0.00056 2.02570 R12 2.02934 -0.00561 0.00000 -0.00182 -0.00182 2.02752 R13 2.02626 -0.00683 0.00000 -0.00116 -0.00092 2.02534 R14 2.02934 -0.01018 0.00000 -0.00616 -0.00535 2.02400 R15 2.62422 -0.01681 0.00000 -0.00502 -0.00502 2.61920 R16 2.62422 -0.01257 0.00000 -0.01264 -0.01264 2.61157 R17 2.03244 0.00066 0.00000 -0.00038 -0.00038 2.03206 R18 2.02626 -0.00027 0.00000 -0.00053 -0.00053 2.02573 R19 2.02934 -0.00545 0.00000 -0.00184 -0.00184 2.02750 A1 2.05085 -0.00114 0.00000 -0.00311 -0.00304 2.04781 A2 2.11873 0.00078 0.00000 0.01559 0.01543 2.13416 A3 1.69290 -0.00997 0.00000 -0.01665 -0.01777 1.67513 A4 2.11361 0.00036 0.00000 -0.01248 -0.01310 2.10051 A5 1.80899 -0.00277 0.00000 0.05880 0.05676 1.86576 A6 1.69250 0.02557 0.00000 -0.00794 -0.00784 1.68466 A7 1.48896 0.02838 0.00000 -0.04981 -0.04823 1.44073 A8 1.60200 0.00086 0.00000 -0.09821 -0.09890 1.50310 A9 2.16910 -0.01489 0.00000 -0.02628 -0.02650 2.14260 A10 2.05704 0.00746 0.00000 0.00945 0.00923 2.06627 A11 2.05704 0.00743 0.00000 0.01683 0.01660 2.07364 A12 2.11873 -0.00121 0.00000 0.00777 0.00593 2.12466 A13 2.11361 0.00261 0.00000 -0.01298 -0.01482 2.09878 A14 2.05085 -0.00140 0.00000 0.00521 0.00335 2.05420 A15 1.69697 -0.01067 0.00000 -0.01782 -0.01902 1.67795 A16 1.67848 0.02724 0.00000 -0.00407 -0.00387 1.67461 A17 1.82100 -0.00330 0.00000 0.05716 0.05506 1.87607 A18 1.47452 0.02990 0.00000 -0.04565 -0.04402 1.43050 A19 2.05085 -0.00141 0.00000 -0.00193 -0.00184 2.04901 A20 2.11873 0.00077 0.00000 0.01496 0.01480 2.13353 A21 2.11361 0.00064 0.00000 -0.01303 -0.01371 2.09990 A22 1.59196 0.00131 0.00000 -0.09682 -0.09751 1.49444 A23 2.16910 -0.01442 0.00000 -0.02517 -0.02540 2.14370 A24 2.05704 0.00720 0.00000 0.00902 0.00880 2.06584 A25 2.05704 0.00722 0.00000 0.01614 0.01591 2.07296 A26 2.11873 -0.00114 0.00000 0.00713 0.00533 2.12406 A27 2.11361 0.00249 0.00000 -0.01229 -0.01410 2.09951 A28 2.05085 -0.00135 0.00000 0.00516 0.00334 2.05419 D1 -1.18144 0.00835 0.00000 0.00567 0.00533 -1.17610 D2 1.96015 0.03018 0.00000 0.04585 0.04479 2.00495 D3 0.34111 -0.00224 0.00000 0.07278 0.07223 0.41334 D4 -3.14159 0.01883 0.00000 0.00902 0.00872 -3.13287 D5 0.00000 0.01552 0.00000 0.04923 0.04887 0.04887 D6 0.00000 -0.00386 0.00000 -0.03274 -0.03274 -0.03274 D7 -3.14159 -0.00716 0.00000 0.00747 0.00741 -3.13418 D8 1.35063 0.01391 0.00000 0.03011 0.03140 1.38202 D9 -1.79097 0.01060 0.00000 0.07032 0.07155 -1.71942 D10 1.79980 0.00996 0.00000 0.00541 0.00454 1.80434 D11 -1.34179 0.00666 0.00000 0.04562 0.04469 -1.29710 D12 1.04670 0.00420 0.00000 -0.11165 -0.11151 0.93519 D13 -3.09303 0.00876 0.00000 -0.10088 -0.10098 3.08917 D14 -3.09079 0.00852 0.00000 -0.10109 -0.10115 3.09125 D15 -0.94733 0.01307 0.00000 -0.09033 -0.09062 -1.03794 D16 3.14159 -0.00621 0.00000 0.01121 0.01135 -3.13024 D17 0.00000 0.02218 0.00000 0.12698 0.12695 0.12695 D18 0.00000 -0.00291 0.00000 -0.02900 -0.02896 -0.02896 D19 3.14159 0.02549 0.00000 0.08677 0.08663 -3.05496 D20 0.33951 -0.00243 0.00000 0.07389 0.07321 0.41272 D21 -1.19299 0.00910 0.00000 0.00911 0.00862 -1.18437 D22 1.94861 0.03163 0.00000 0.05051 0.04932 1.99793 D23 1.35488 0.01416 0.00000 0.02911 0.03040 1.38528 D24 -1.78671 0.01060 0.00000 0.06946 0.07070 -1.71602 D25 1.80519 0.00985 0.00000 0.00476 0.00382 1.80901 D26 -1.33640 0.00630 0.00000 0.04511 0.04411 -1.29229 D27 3.14159 0.01924 0.00000 0.00881 0.00854 -3.13305 D28 0.00000 0.01568 0.00000 0.04916 0.04884 0.04884 D29 0.00000 -0.00417 0.00000 -0.03421 -0.03418 -0.03418 D30 3.14159 -0.00773 0.00000 0.00614 0.00612 -3.13548 D31 3.14159 -0.00686 0.00000 0.01170 0.01183 -3.12976 D32 0.00000 0.02159 0.00000 0.12618 0.12615 0.12615 D33 0.00000 -0.00330 0.00000 -0.02865 -0.02862 -0.02862 D34 3.14159 0.02515 0.00000 0.08583 0.08570 -3.05590 Item Value Threshold Converged? Maximum Force 0.031630 0.000450 NO RMS Force 0.012926 0.000300 NO Maximum Displacement 0.202088 0.001800 NO RMS Displacement 0.059309 0.001200 NO Predicted change in Energy=-1.420859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136396 0.091771 -0.027659 2 1 0 -0.117768 -0.400887 0.923968 3 1 0 -0.129780 1.162774 -0.027143 4 6 0 -0.120750 -0.608048 -1.223815 5 6 0 -0.134354 0.017124 -2.456281 6 1 0 -0.135011 -1.682631 -1.187659 7 1 0 -0.132237 -0.540837 -3.371571 8 1 0 -0.040529 1.083890 -2.522321 9 6 0 -2.278354 0.521493 -0.019501 10 1 0 -2.292561 1.015336 0.931602 11 1 0 -2.294656 -0.549435 -0.019105 12 6 0 -2.289088 1.220897 -1.216067 13 6 0 -2.280936 0.596441 -2.448896 14 1 0 -2.266290 2.295369 -1.179969 15 1 0 -2.278697 1.155539 -3.363511 16 1 0 -2.382320 -0.469538 -2.516302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071752 0.000000 3 H 1.071024 1.830243 0.000000 4 C 1.385922 2.157753 2.137268 0.000000 5 C 2.429770 3.406037 2.685748 1.382027 0.000000 6 H 2.119930 2.470250 3.072972 1.075286 2.120984 7 H 3.403228 4.297843 3.753331 2.148839 1.071952 8 H 2.686416 3.753323 2.498019 2.134293 1.072918 9 C 2.184654 2.531610 2.242246 2.716890 3.284664 10 H 2.534207 2.595279 2.370348 3.463807 4.139086 11 H 2.251512 2.377036 2.760147 2.486087 3.305710 12 C 2.705795 3.453196 2.465670 2.836686 2.762259 13 C 3.273551 4.129186 3.288327 2.760077 2.223393 14 H 3.274158 4.038873 2.678890 3.610415 3.371130 15 H 4.104750 5.047233 3.968533 3.513585 2.591768 16 H 3.398909 4.119268 3.732866 2.608526 2.300824 6 7 8 9 10 6 H 0.000000 7 H 2.464381 0.000000 8 H 3.073091 1.835585 0.000000 9 C 3.288872 4.119556 3.404153 0.000000 10 H 4.052816 5.060235 4.123825 1.071765 0.000000 11 H 2.704389 3.989381 3.743652 1.071052 1.830945 12 C 3.615430 3.521635 2.604052 1.386020 2.157487 13 C 3.374890 2.600315 2.293997 2.430553 3.406373 14 H 4.512970 4.171495 2.867683 2.119780 2.469393 15 H 4.169525 2.735882 2.392098 3.403589 4.297423 16 H 2.878764 2.408203 2.810188 2.688302 3.755123 11 12 13 14 15 11 H 0.000000 12 C 2.137013 0.000000 13 C 2.686467 1.381984 0.000000 14 H 3.072673 1.075319 2.120553 0.000000 15 H 3.753964 2.148464 1.071968 2.463174 0.000000 16 H 2.500012 2.134683 1.072909 3.073102 1.835586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000566 -1.240344 -0.321454 2 1 0 -1.218113 -2.200372 0.102424 3 1 0 -0.496465 -1.222768 -1.266263 4 6 0 -1.389439 -0.057358 0.286905 5 6 0 -1.123065 1.185446 -0.255757 6 1 0 -1.887240 -0.111410 1.238489 7 1 0 -1.422664 2.090578 0.234201 8 1 0 -0.699946 1.266794 -1.238359 9 6 0 1.086437 -1.175550 0.321144 10 1 0 1.367389 -2.117197 -0.106696 11 1 0 0.590916 -1.193739 1.270501 12 6 0 1.386889 0.032556 -0.288168 13 6 0 1.039195 1.253710 0.257515 14 1 0 1.879670 0.014136 -1.243752 15 1 0 1.271336 2.177245 -0.234735 16 1 0 0.618412 1.305971 1.243083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428062 3.8335434 2.3843616 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7492350851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 0.000503 -0.005002 0.019081 Ang= 2.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.585921958 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.030932880 0.006871955 -0.010072476 2 1 0.006412285 -0.000597876 -0.000300205 3 1 0.025554302 -0.002688367 0.002497307 4 6 0.038138842 0.003979583 -0.001915039 5 6 -0.023365550 0.007761070 0.013483254 6 1 -0.001890337 -0.000388881 -0.000276656 7 1 0.003974720 0.000221163 -0.000064913 8 1 0.018776195 -0.005440533 -0.002601856 9 6 0.031052895 -0.007165357 -0.011101219 10 1 -0.006223088 0.000547171 -0.000285013 11 1 -0.024848845 0.002704910 0.002534047 12 6 -0.039039518 -0.003742452 -0.002209131 13 6 0.023285351 -0.007683014 0.013109799 14 1 0.001875645 0.000394374 -0.000252549 15 1 -0.004341543 -0.000213755 -0.000047862 16 1 -0.018428475 0.005440009 -0.002497487 ------------------------------------------------------------------- Cartesian Forces: Max 0.039039518 RMS 0.013698781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021079506 RMS 0.008521185 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.15164 0.00218 0.00881 0.00956 0.01348 Eigenvalues --- 0.01519 0.01752 0.01836 0.02155 0.02855 Eigenvalues --- 0.04086 0.04303 0.05246 0.06459 0.07120 Eigenvalues --- 0.07514 0.09190 0.12258 0.12292 0.12996 Eigenvalues --- 0.13325 0.14573 0.14812 0.16214 0.16623 Eigenvalues --- 0.19803 0.25208 0.32641 0.34607 0.35858 Eigenvalues --- 0.36937 0.38788 0.39337 0.39718 0.39977 Eigenvalues --- 0.40008 0.40369 0.40603 0.48728 0.54379 Eigenvalues --- 0.65286 0.91081 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D17 R3 1 0.24741 0.22852 0.22695 0.22137 -0.21736 D32 R15 D2 D22 D33 1 0.21597 -0.21589 -0.21348 -0.21026 -0.18743 RFO step: Lambda0=1.431287185D-05 Lambda=-3.06404355D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.05362326 RMS(Int)= 0.00325933 Iteration 2 RMS(Cart)= 0.00299439 RMS(Int)= 0.00171736 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00171736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00171736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02532 -0.00418 0.00000 -0.00088 -0.00067 2.02465 R2 2.02394 -0.00684 0.00000 -0.01021 -0.00938 2.01456 R3 2.61901 -0.01014 0.00000 0.00277 0.00277 2.62178 R4 4.12840 0.01099 0.00000 -0.12291 -0.12290 4.00550 R5 4.25474 0.01395 0.00000 0.09069 0.09021 4.34495 R6 4.49195 0.00095 0.00000 0.07441 0.07448 4.56643 R7 4.23723 0.01457 0.00000 0.09644 0.09581 4.33304 R8 4.47931 0.00097 0.00000 0.07427 0.07439 4.55370 R9 2.61165 -0.00849 0.00000 -0.02140 -0.02140 2.59025 R10 2.03200 0.00040 0.00000 0.00042 0.00042 2.03242 R11 2.02570 -0.00005 0.00000 0.00012 0.00012 2.02582 R12 2.02752 -0.00361 0.00000 -0.00193 -0.00193 2.02559 R13 2.02534 -0.00394 0.00000 -0.00095 -0.00081 2.02453 R14 2.02400 -0.00674 0.00000 -0.01008 -0.00933 2.01466 R15 2.61920 -0.00964 0.00000 0.00299 0.00299 2.62219 R16 2.61157 -0.00831 0.00000 -0.02157 -0.02157 2.59000 R17 2.03206 0.00043 0.00000 0.00050 0.00050 2.03256 R18 2.02573 -0.00008 0.00000 0.00016 0.00016 2.02588 R19 2.02750 -0.00351 0.00000 -0.00198 -0.00198 2.02552 A1 2.04781 -0.00066 0.00000 0.00911 0.00453 2.05234 A2 2.13416 0.00029 0.00000 -0.00957 -0.01204 2.12212 A3 1.67513 -0.00596 0.00000 0.01131 0.01087 1.68600 A4 2.10051 -0.00023 0.00000 -0.00543 -0.01086 2.08965 A5 1.86576 0.00036 0.00000 0.10376 0.10311 1.96887 A6 1.68466 0.01641 0.00000 0.02996 0.02942 1.71408 A7 1.44073 0.01879 0.00000 0.04339 0.04415 1.48488 A8 1.50310 -0.00088 0.00000 -0.08457 -0.08434 1.41877 A9 2.14260 -0.00888 0.00000 -0.00862 -0.00992 2.13267 A10 2.06627 0.00439 0.00000 -0.00597 -0.00724 2.05903 A11 2.07364 0.00449 0.00000 0.01134 0.00998 2.08362 A12 2.12466 -0.00157 0.00000 -0.00023 -0.00396 2.12070 A13 2.09878 0.00158 0.00000 -0.01111 -0.01485 2.08393 A14 2.05420 -0.00193 0.00000 -0.00452 -0.00839 2.04581 A15 1.67795 -0.00645 0.00000 0.00918 0.00862 1.68656 A16 1.67461 0.01757 0.00000 0.03523 0.03485 1.70946 A17 1.87607 -0.00002 0.00000 0.10108 0.10035 1.97642 A18 1.43050 0.01984 0.00000 0.04895 0.04973 1.48023 A19 2.04901 -0.00086 0.00000 0.00977 0.00524 2.05425 A20 2.13353 0.00029 0.00000 -0.01011 -0.01266 2.12087 A21 2.09990 -0.00005 0.00000 -0.00578 -0.01130 2.08859 A22 1.49444 -0.00055 0.00000 -0.08243 -0.08212 1.41233 A23 2.14370 -0.00865 0.00000 -0.00750 -0.00881 2.13489 A24 2.06584 0.00427 0.00000 -0.00638 -0.00765 2.05819 A25 2.07296 0.00440 0.00000 0.01061 0.00924 2.08220 A26 2.12406 -0.00151 0.00000 -0.00056 -0.00424 2.11982 A27 2.09951 0.00148 0.00000 -0.01065 -0.01434 2.08517 A28 2.05419 -0.00189 0.00000 -0.00437 -0.00820 2.04599 D1 -1.17610 0.00358 0.00000 -0.08028 -0.08099 -1.25710 D2 2.00495 0.02008 0.00000 0.08471 0.08482 2.08977 D3 0.41334 -0.00263 0.00000 -0.02712 -0.02770 0.38564 D4 -3.13287 0.01159 0.00000 -0.01340 -0.01379 3.13652 D5 0.04887 0.01121 0.00000 0.08212 0.08137 0.13024 D6 -0.03274 -0.00577 0.00000 -0.18633 -0.18603 -0.21877 D7 -3.13418 -0.00615 0.00000 -0.09081 -0.09087 3.05814 D8 1.38202 0.00777 0.00000 -0.04472 -0.04330 1.33873 D9 -1.71942 0.00739 0.00000 0.05080 0.05187 -1.66755 D10 1.80434 0.00538 0.00000 -0.04142 -0.04204 1.76230 D11 -1.29710 0.00500 0.00000 0.05410 0.05313 -1.24398 D12 0.93519 0.00334 0.00000 0.04786 0.04967 0.98485 D13 3.08917 0.00585 0.00000 0.04626 0.04597 3.13514 D14 3.09125 0.00572 0.00000 0.04640 0.04611 3.13737 D15 -1.03794 0.00822 0.00000 0.04480 0.04242 -0.99552 D16 -3.13024 -0.00352 0.00000 0.00899 0.00972 -3.12052 D17 0.12695 0.01663 0.00000 0.17401 0.17384 0.30079 D18 -0.02896 -0.00314 0.00000 -0.08730 -0.08713 -0.11609 D19 -3.05496 0.01701 0.00000 0.07772 0.07699 -2.97797 D20 0.41272 -0.00276 0.00000 -0.02655 -0.02728 0.38544 D21 -1.18437 0.00413 0.00000 -0.07588 -0.07675 -1.26111 D22 1.99793 0.02108 0.00000 0.09003 0.09003 2.08796 D23 1.38528 0.00789 0.00000 -0.04570 -0.04423 1.34105 D24 -1.71602 0.00737 0.00000 0.05023 0.05135 -1.66467 D25 1.80901 0.00527 0.00000 -0.04248 -0.04315 1.76586 D26 -1.29229 0.00475 0.00000 0.05345 0.05242 -1.23986 D27 -3.13305 0.01185 0.00000 -0.01360 -0.01403 3.13610 D28 0.04884 0.01132 0.00000 0.08233 0.08155 0.13038 D29 -0.03418 -0.00597 0.00000 -0.18727 -0.18692 -0.22110 D30 -3.13548 -0.00650 0.00000 -0.09134 -0.09135 3.05636 D31 -3.12976 -0.00392 0.00000 0.00969 0.01040 -3.11936 D32 0.12615 0.01627 0.00000 0.17367 0.17351 0.29965 D33 -0.02862 -0.00339 0.00000 -0.08699 -0.08683 -0.11545 D34 -3.05590 0.01679 0.00000 0.07699 0.07628 -2.97961 Item Value Threshold Converged? Maximum Force 0.021080 0.000450 NO RMS Force 0.008521 0.000300 NO Maximum Displacement 0.190525 0.001800 NO RMS Displacement 0.052690 0.001200 NO Predicted change in Energy=-1.945040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167055 0.096571 -0.029676 2 1 0 -0.143289 -0.420151 0.908582 3 1 0 -0.042817 1.155245 -0.013589 4 6 0 -0.105595 -0.585086 -1.236494 5 6 0 -0.140917 0.062900 -2.443840 6 1 0 -0.156132 -1.659137 -1.212374 7 1 0 -0.111899 -0.476128 -3.370030 8 1 0 0.060293 1.115036 -2.482448 9 6 0 -2.244783 0.515850 -0.024354 10 1 0 -2.263993 1.034346 0.912957 11 1 0 -2.375726 -0.542069 -0.008256 12 6 0 -2.306042 1.197200 -1.231603 13 6 0 -2.276334 0.551136 -2.439984 14 1 0 -2.250312 2.271066 -1.207333 15 1 0 -2.304229 1.092704 -3.364764 16 1 0 -2.480895 -0.500222 -2.481023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071398 0.000000 3 H 1.066061 1.828214 0.000000 4 C 1.387387 2.151738 2.127954 0.000000 5 C 2.414541 3.387046 2.666263 1.370700 0.000000 6 H 2.116933 2.456361 3.061155 1.075510 2.117110 7 H 3.389542 4.279094 3.732539 2.136326 1.072017 8 H 2.665530 3.727912 2.471338 2.114317 1.071899 9 C 2.119618 2.482488 2.292945 2.693970 3.238106 10 H 2.482968 2.571568 2.409716 3.449838 4.088917 11 H 2.299250 2.416450 2.885025 2.581455 3.360420 12 C 2.689104 3.445826 2.570507 2.831702 2.728355 13 C 3.235008 4.087318 3.352751 2.729743 2.190523 14 H 3.233461 4.019862 2.746474 3.571872 3.294616 15 H 4.084435 5.021939 4.043299 3.489771 2.566810 16 H 3.423320 4.118280 3.843569 2.682928 2.407069 6 7 8 9 10 6 H 0.000000 7 H 2.461087 0.000000 8 H 3.058752 1.830097 0.000000 9 C 3.241053 4.089837 3.422664 0.000000 10 H 4.026780 5.025636 4.115530 1.071334 0.000000 11 H 2.761220 4.053490 3.847312 1.066114 1.829263 12 C 3.575073 3.491012 2.677855 1.387602 2.151145 13 C 3.299634 2.570026 2.404082 2.416094 3.387603 14 H 4.453326 4.098432 2.881183 2.116661 2.454647 15 H 4.101187 2.695843 2.523874 3.390374 4.278308 16 H 2.890860 2.530426 3.011095 2.668965 3.731091 11 12 13 14 15 11 H 0.000000 12 C 2.127555 0.000000 13 C 2.668009 1.370572 0.000000 14 H 3.060595 1.075585 2.116191 0.000000 15 H 3.734132 2.135720 1.072051 2.458852 0.000000 16 H 2.475356 2.114915 1.071860 3.058675 1.830198 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007652 -1.216198 -0.283843 2 1 0 -1.251805 -2.157388 0.166095 3 1 0 -0.638522 -1.227979 -1.283888 4 6 0 -1.385643 -0.013741 0.295868 5 6 0 -1.074913 1.197339 -0.265871 6 1 0 -1.826958 -0.043029 1.276227 7 1 0 -1.356025 2.120291 0.201417 8 1 0 -0.778007 1.239395 -1.294970 9 6 0 1.034435 -1.197189 0.283871 10 1 0 1.297633 -2.131474 -0.169557 11 1 0 0.672006 -1.217514 1.286283 12 6 0 1.383403 0.014247 -0.295857 13 6 0 1.049822 1.218793 0.266512 14 1 0 1.820580 -0.004907 -1.278401 15 1 0 1.309074 2.146683 -0.203704 16 1 0 0.755309 1.256418 1.296429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5769403 3.8992267 2.4255836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8062938966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000421 -0.007600 0.011503 Ang= 1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.604781365 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.028151184 0.004800519 -0.007944867 2 1 0.006211502 -0.000045618 0.000611931 3 1 0.018745484 0.001053282 0.003543253 4 6 0.027357935 -0.003736869 0.004215954 5 6 -0.013913961 0.004987791 0.004922112 6 1 -0.001800997 -0.000185714 -0.001137368 7 1 0.002778352 0.000181269 -0.000482713 8 1 0.008307605 -0.002741020 -0.003485390 9 6 0.028003063 -0.004925678 -0.008930378 10 1 -0.006165595 -0.000056849 0.000719869 11 1 -0.018288184 -0.001024561 0.003725319 12 6 -0.027787084 0.004046256 0.004365676 13 6 0.014075152 -0.005014737 0.004829077 14 1 0.001779720 0.000185400 -0.001109452 15 1 -0.002929610 -0.000215632 -0.000469913 16 1 -0.008222197 0.002692161 -0.003373110 ------------------------------------------------------------------- Cartesian Forces: Max 0.028151184 RMS 0.010038006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013327365 RMS 0.004585444 Search for a saddle point. Step number 3 out of a maximum of 91 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 --- -0.15082 0.00221 0.00954 0.01138 0.01518 Eigenvalues --- 0.01561 0.01827 0.01925 0.02153 0.02846 Eigenvalues --- 0.04050 0.04310 0.05235 0.06401 0.07063 Eigenvalues --- 0.07397 0.09108 0.12247 0.12282 0.12959 Eigenvalues --- 0.13264 0.14421 0.14745 0.16157 0.16663 Eigenvalues --- 0.19693 0.25189 0.32415 0.34546 0.35857 Eigenvalues --- 0.36939 0.38726 0.39337 0.39724 0.39980 Eigenvalues --- 0.40008 0.40369 0.40612 0.48720 0.54487 Eigenvalues --- 0.65266 0.90667 Eigenvectors required to have negative eigenvalues: R4 R16 D2 R9 D22 1 0.25936 0.22866 -0.22774 0.22708 -0.22465 R3 R15 D17 D32 D15 1 -0.21764 -0.21617 0.20110 0.19568 0.18820 RFO step: Lambda0=4.107510497D-04 Lambda=-1.71042162D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.04905580 RMS(Int)= 0.00348265 Iteration 2 RMS(Cart)= 0.00351009 RMS(Int)= 0.00199726 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00199725 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02465 -0.00170 0.00000 0.00297 0.00280 2.02745 R2 2.01456 0.00006 0.00000 0.00510 0.00583 2.02039 R3 2.62178 -0.00177 0.00000 -0.00889 -0.00889 2.61290 R4 4.00550 0.00469 0.00000 -0.08758 -0.08827 3.91723 R5 4.34495 0.00739 0.00000 0.09540 0.09430 4.43925 R6 4.56643 0.00123 0.00000 0.10256 0.10369 4.67012 R7 4.33304 0.00767 0.00000 0.10039 0.09921 4.43225 R8 4.55370 0.00132 0.00000 0.10536 0.10653 4.66024 R9 2.59025 0.00038 0.00000 0.01852 0.01852 2.60877 R10 2.03242 0.00024 0.00000 -0.00029 -0.00029 2.03213 R11 2.02582 0.00040 0.00000 0.00265 0.00265 2.02847 R12 2.02559 -0.00101 0.00000 0.00123 0.00123 2.02682 R13 2.02453 -0.00160 0.00000 0.00306 0.00285 2.02738 R14 2.01466 0.00010 0.00000 0.00522 0.00589 2.02056 R15 2.62219 -0.00184 0.00000 -0.00916 -0.00916 2.61303 R16 2.59000 0.00039 0.00000 0.01871 0.01871 2.60871 R17 2.03256 0.00025 0.00000 -0.00039 -0.00039 2.03218 R18 2.02588 0.00037 0.00000 0.00256 0.00256 2.02844 R19 2.02552 -0.00094 0.00000 0.00120 0.00120 2.02672 A1 2.05234 -0.00060 0.00000 -0.01114 -0.01662 2.03572 A2 2.12212 -0.00290 0.00000 -0.01610 -0.01981 2.10231 A3 1.68600 -0.00224 0.00000 0.03229 0.03203 1.71803 A4 2.08965 0.00127 0.00000 -0.00649 -0.01224 2.07741 A5 1.96887 0.00105 0.00000 0.08743 0.08585 2.05472 A6 1.71408 0.01100 0.00000 0.03592 0.03582 1.74991 A7 1.48488 0.01088 0.00000 0.06010 0.06058 1.54545 A8 1.41877 -0.00103 0.00000 -0.06291 -0.06372 1.35505 A9 2.13267 -0.00102 0.00000 -0.01103 -0.01268 2.11999 A10 2.05903 0.00112 0.00000 0.00493 0.00320 2.06223 A11 2.08362 -0.00021 0.00000 -0.00635 -0.00797 2.07565 A12 2.12070 -0.00194 0.00000 -0.01975 -0.02379 2.09691 A13 2.08393 0.00228 0.00000 0.00152 -0.00253 2.08140 A14 2.04581 -0.00259 0.00000 -0.02278 -0.02724 2.01856 A15 1.68656 -0.00243 0.00000 0.03073 0.03042 1.71698 A16 1.70946 0.01145 0.00000 0.03838 0.03829 1.74775 A17 1.97642 0.00086 0.00000 0.08466 0.08297 2.05939 A18 1.48023 0.01127 0.00000 0.06228 0.06271 1.54294 A19 2.05425 -0.00074 0.00000 -0.01265 -0.01794 2.03631 A20 2.12087 -0.00286 0.00000 -0.01553 -0.01921 2.10166 A21 2.08859 0.00133 0.00000 -0.00560 -0.01128 2.07731 A22 1.41233 -0.00085 0.00000 -0.06012 -0.06092 1.35141 A23 2.13489 -0.00135 0.00000 -0.01261 -0.01425 2.12064 A24 2.05819 0.00127 0.00000 0.00579 0.00407 2.06226 A25 2.08220 -0.00003 0.00000 -0.00560 -0.00721 2.07499 A26 2.11982 -0.00185 0.00000 -0.01920 -0.02340 2.09642 A27 2.08517 0.00216 0.00000 0.00013 -0.00408 2.08109 A28 2.04599 -0.00256 0.00000 -0.02235 -0.02699 2.01901 D1 -1.25710 0.00078 0.00000 -0.10646 -0.10534 -1.36244 D2 2.08977 0.01296 0.00000 0.07456 0.07431 2.16407 D3 0.38564 -0.00200 0.00000 -0.05297 -0.05428 0.33136 D4 3.13652 0.00620 0.00000 -0.02001 -0.02105 3.11547 D5 0.13024 0.00719 0.00000 0.08703 0.08610 0.21634 D6 -0.21877 -0.00617 0.00000 -0.20781 -0.20727 -0.42604 D7 3.05814 -0.00518 0.00000 -0.10076 -0.10012 2.95802 D8 1.33873 0.00244 0.00000 -0.07826 -0.07721 1.26151 D9 -1.66755 0.00343 0.00000 0.02878 0.02994 -1.63762 D10 1.76230 0.00161 0.00000 -0.07205 -0.07280 1.68950 D11 -1.24398 0.00260 0.00000 0.03500 0.03435 -1.20963 D12 0.98485 0.00165 0.00000 0.05494 0.05705 1.04191 D13 3.13514 0.00073 0.00000 0.05516 0.05536 -3.09268 D14 3.13737 0.00065 0.00000 0.05466 0.05478 -3.09103 D15 -0.99552 -0.00027 0.00000 0.05489 0.05309 -0.94244 D16 -3.12052 -0.00165 0.00000 -0.00502 -0.00448 -3.12500 D17 0.30079 0.00815 0.00000 0.16989 0.16879 0.46958 D18 -0.11609 -0.00256 0.00000 -0.11269 -0.11159 -0.22769 D19 -2.97797 0.00724 0.00000 0.06222 0.06168 -2.91629 D20 0.38544 -0.00207 0.00000 -0.05312 -0.05455 0.33089 D21 -1.26111 0.00102 0.00000 -0.10362 -0.10247 -1.36358 D22 2.08796 0.01333 0.00000 0.07587 0.07556 2.16352 D23 1.34105 0.00243 0.00000 -0.07854 -0.07745 1.26359 D24 -1.66467 0.00340 0.00000 0.02797 0.02916 -1.63552 D25 1.76586 0.00151 0.00000 -0.07288 -0.07364 1.69222 D26 -1.23986 0.00248 0.00000 0.03363 0.03298 -1.20689 D27 3.13610 0.00625 0.00000 -0.02048 -0.02149 3.11461 D28 0.13038 0.00722 0.00000 0.08602 0.08512 0.21550 D29 -0.22110 -0.00625 0.00000 -0.20660 -0.20612 -0.42722 D30 3.05636 -0.00529 0.00000 -0.10009 -0.09951 2.95685 D31 -3.11936 -0.00180 0.00000 -0.00829 -0.00771 -3.12707 D32 0.29965 0.00804 0.00000 0.16975 0.16862 0.46827 D33 -0.11545 -0.00269 0.00000 -0.11536 -0.11424 -0.22968 D34 -2.97961 0.00716 0.00000 0.06267 0.06210 -2.91752 Item Value Threshold Converged? Maximum Force 0.013327 0.000450 NO RMS Force 0.004585 0.000300 NO Maximum Displacement 0.171334 0.001800 NO RMS Displacement 0.047644 0.001200 NO Predicted change in Energy=-1.149195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192757 0.086602 -0.027644 2 1 0 -0.149238 -0.462740 0.892899 3 1 0 0.047849 1.127078 0.023212 4 6 0 -0.084634 -0.568512 -1.240473 5 6 0 -0.168314 0.113452 -2.437847 6 1 0 -0.160815 -1.641149 -1.246394 7 1 0 -0.096711 -0.418606 -3.367371 8 1 0 0.111578 1.148261 -2.472360 9 6 0 -2.218651 0.525558 -0.024341 10 1 0 -2.257969 1.075147 0.896202 11 1 0 -2.463161 -0.514097 0.026553 12 6 0 -2.327508 1.181719 -1.236617 13 6 0 -2.248391 0.501007 -2.434979 14 1 0 -2.248314 2.254166 -1.242112 15 1 0 -2.322511 1.034604 -3.363407 16 1 0 -2.530179 -0.533230 -2.469548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.069144 1.822833 0.000000 4 C 1.382685 2.136969 2.118839 0.000000 5 C 2.410477 3.380272 2.670389 1.380501 0.000000 6 H 2.114591 2.442408 3.052625 1.075354 2.120905 7 H 3.379088 4.260823 3.729087 2.132209 1.073418 8 H 2.682607 3.740097 2.496476 2.122112 1.072549 9 C 2.072906 2.469926 2.345445 2.688865 3.193545 10 H 2.468970 2.609953 2.466091 3.462713 4.050605 11 H 2.349151 2.471322 2.999774 2.695497 3.425406 12 C 2.686645 3.461784 2.689327 2.844962 2.691889 13 C 3.192589 4.050929 3.421606 2.693058 2.115875 14 H 3.224683 4.043015 2.853724 3.556547 3.215407 15 H 4.069629 5.008124 4.134773 3.476338 2.519076 16 H 3.436660 4.120668 3.951798 2.737255 2.449002 6 7 8 9 10 6 H 0.000000 7 H 2.448931 0.000000 8 H 3.059084 1.816452 0.000000 9 C 3.228424 4.070617 3.436645 0.000000 10 H 4.045619 5.008032 4.119139 1.072843 0.000000 11 H 2.862068 4.138590 3.954401 1.069232 1.823209 12 C 3.558544 3.475285 2.734469 1.382755 2.136612 13 C 3.218623 2.518883 2.447405 2.410946 3.380309 14 H 4.419405 4.036066 2.881949 2.114694 2.441836 15 H 4.039099 2.658199 2.594546 3.379242 4.260291 16 H 2.887468 2.596342 3.131502 2.682745 3.740220 11 12 13 14 15 11 H 0.000000 12 C 2.118913 0.000000 13 C 2.671273 1.380470 0.000000 14 H 3.052696 1.075381 2.120495 0.000000 15 H 3.729623 2.131878 1.073406 2.448005 0.000000 16 H 2.497074 2.121849 1.072495 3.058697 1.816650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002663 -1.210083 -0.246418 2 1 0 -1.278479 -2.131819 0.228344 3 1 0 -0.762816 -1.259932 -1.287118 4 6 0 -1.392183 0.001080 0.295040 5 6 0 -1.023362 1.200052 -0.281347 6 1 0 -1.793725 0.005289 1.292604 7 1 0 -1.324903 2.128287 0.165508 8 1 0 -0.821683 1.235407 -1.334170 9 6 0 1.010729 -1.204604 0.246698 10 1 0 1.290890 -2.123952 -0.230063 11 1 0 0.775192 -1.256487 1.288374 12 6 0 1.390809 0.009320 -0.295464 13 6 0 1.016210 1.206082 0.281714 14 1 0 1.789511 0.016515 -1.294178 15 1 0 1.312598 2.135794 -0.165488 16 1 0 0.816184 1.239818 1.334851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866034 3.9632156 2.4543450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3535153635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000055 -0.003940 0.003687 Ang= 0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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) = -231.615588125 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013291808 0.004335481 -0.003854048 2 1 0.003473232 0.000591396 0.000835945 3 1 0.009174429 0.000203487 0.003359513 4 6 0.014616349 -0.003543581 0.000415423 5 6 -0.009391174 -0.001409046 0.002676273 6 1 -0.001057377 -0.000207783 -0.001028584 7 1 0.001421829 0.000120295 -0.000664787 8 1 0.001721083 -0.000551859 -0.001709049 9 6 0.013283645 -0.004307504 -0.004167378 10 1 -0.003518724 -0.000625764 0.000896903 11 1 -0.008919279 -0.000176484 0.003389007 12 6 -0.014859473 0.003586609 0.000450039 13 6 0.009337469 0.001455494 0.002816429 14 1 0.001038349 0.000207457 -0.000979817 15 1 -0.001357105 -0.000160845 -0.000694433 16 1 -0.001671445 0.000482648 -0.001741437 ------------------------------------------------------------------- Cartesian Forces: Max 0.014859473 RMS 0.005228428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045513 RMS 0.001943779 Search for a saddle point. Step number 4 out of a maximum of 91 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 --- -0.14782 0.00251 0.00953 0.01305 0.01516 Eigenvalues --- 0.01671 0.01803 0.01887 0.02149 0.02826 Eigenvalues --- 0.03974 0.04229 0.05178 0.06287 0.06938 Eigenvalues --- 0.07207 0.08946 0.12224 0.12254 0.12853 Eigenvalues --- 0.13136 0.14125 0.14646 0.16029 0.16627 Eigenvalues --- 0.19573 0.25151 0.32089 0.34429 0.35853 Eigenvalues --- 0.36926 0.38546 0.39336 0.39703 0.39962 Eigenvalues --- 0.40007 0.40369 0.40611 0.48702 0.54526 Eigenvalues --- 0.65229 0.90174 Eigenvectors required to have negative eigenvalues: R4 D2 D22 R16 R9 1 0.26612 -0.23782 -0.23445 0.22697 0.22542 R3 R15 D15 D17 D32 1 -0.21639 -0.21492 0.18918 0.18610 0.18055 RFO step: Lambda0=2.529546645D-04 Lambda=-6.59755669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.03891795 RMS(Int)= 0.00195120 Iteration 2 RMS(Cart)= 0.00294439 RMS(Int)= 0.00120883 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00120882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 -0.00004 0.00000 0.00128 0.00049 2.02794 R2 2.02039 0.00141 0.00000 0.00743 0.00780 2.02819 R3 2.61290 0.00349 0.00000 -0.00332 -0.00332 2.60958 R4 3.91723 0.00008 0.00000 -0.02762 -0.02758 3.88964 R5 4.43925 0.00173 0.00000 0.09347 0.09282 4.53207 R6 4.67012 0.00168 0.00000 0.14695 0.14778 4.81790 R7 4.43225 0.00186 0.00000 0.09890 0.09820 4.53045 R8 4.66024 0.00177 0.00000 0.15300 0.15382 4.81405 R9 2.60877 -0.00079 0.00000 0.01892 0.01892 2.62769 R10 2.03213 0.00029 0.00000 -0.00021 -0.00021 2.03192 R11 2.02847 0.00061 0.00000 0.00365 0.00365 2.03212 R12 2.02682 -0.00003 0.00000 0.00122 0.00122 2.02804 R13 2.02738 -0.00001 0.00000 0.00123 0.00040 2.02778 R14 2.02056 0.00139 0.00000 0.00728 0.00759 2.02815 R15 2.61303 0.00337 0.00000 -0.00352 -0.00352 2.60951 R16 2.60871 -0.00085 0.00000 0.01907 0.01907 2.62778 R17 2.03218 0.00029 0.00000 -0.00030 -0.00030 2.03188 R18 2.02844 0.00061 0.00000 0.00370 0.00370 2.03214 R19 2.02672 0.00003 0.00000 0.00135 0.00135 2.02808 A1 2.03572 -0.00137 0.00000 -0.04249 -0.04480 1.99092 A2 2.10231 -0.00307 0.00000 -0.01075 -0.01221 2.09010 A3 1.71803 0.00053 0.00000 0.02556 0.02656 1.74459 A4 2.07741 0.00312 0.00000 0.01294 0.01108 2.08849 A5 2.05472 0.00067 0.00000 0.05675 0.05627 2.11100 A6 1.74991 0.00237 0.00000 0.01134 0.01006 1.75996 A7 1.54545 0.00149 0.00000 0.01051 0.00982 1.55527 A8 1.35505 -0.00050 0.00000 -0.06157 -0.06102 1.29403 A9 2.11999 0.00218 0.00000 -0.01734 -0.01859 2.10141 A10 2.06223 -0.00017 0.00000 0.00949 0.00808 2.07031 A11 2.07565 -0.00246 0.00000 -0.01154 -0.01271 2.06293 A12 2.09691 -0.00074 0.00000 -0.02207 -0.02485 2.07206 A13 2.08140 0.00129 0.00000 -0.00579 -0.00857 2.07283 A14 2.01856 -0.00145 0.00000 -0.02846 -0.03177 1.98680 A15 1.71698 0.00050 0.00000 0.02563 0.02658 1.74356 A16 1.74775 0.00249 0.00000 0.01320 0.01198 1.75973 A17 2.05939 0.00059 0.00000 0.05332 0.05278 2.11217 A18 1.54294 0.00162 0.00000 0.01261 0.01199 1.55493 A19 2.03631 -0.00136 0.00000 -0.04283 -0.04508 1.99123 A20 2.10166 -0.00304 0.00000 -0.01006 -0.01156 2.09010 A21 2.07731 0.00307 0.00000 0.01285 0.01104 2.08835 A22 1.35141 -0.00044 0.00000 -0.05877 -0.05821 1.29320 A23 2.12064 0.00200 0.00000 -0.01824 -0.01949 2.10115 A24 2.06226 -0.00014 0.00000 0.00983 0.00843 2.07069 A25 2.07499 -0.00233 0.00000 -0.01087 -0.01204 2.06295 A26 2.09642 -0.00067 0.00000 -0.02149 -0.02421 2.07221 A27 2.08109 0.00133 0.00000 -0.00506 -0.00778 2.07331 A28 2.01901 -0.00151 0.00000 -0.02932 -0.03255 1.98645 D1 -1.36244 -0.00115 0.00000 -0.06511 -0.06257 -1.42501 D2 2.16407 0.00314 0.00000 0.04684 0.04762 2.21169 D3 0.33136 -0.00149 0.00000 -0.01678 -0.01693 0.31443 D4 3.11547 -0.00084 0.00000 -0.02432 -0.02443 3.09105 D5 0.21634 0.00163 0.00000 0.06845 0.06857 0.28492 D6 -0.42604 -0.00485 0.00000 -0.14747 -0.14775 -0.57379 D7 2.95802 -0.00238 0.00000 -0.05470 -0.05475 2.90327 D8 1.26151 -0.00196 0.00000 -0.05904 -0.05881 1.20270 D9 -1.63762 0.00051 0.00000 0.03373 0.03419 -1.60343 D10 1.68950 -0.00215 0.00000 -0.06966 -0.06996 1.61954 D11 -1.20963 0.00032 0.00000 0.02312 0.02304 -1.18659 D12 1.04191 -0.00034 0.00000 -0.03960 -0.03787 1.00403 D13 -3.09268 -0.00267 0.00000 -0.03844 -0.03777 -3.13045 D14 -3.09103 -0.00272 0.00000 -0.03961 -0.03899 -3.13002 D15 -0.94244 -0.00505 0.00000 -0.03845 -0.03889 -0.98132 D16 -3.12500 0.00010 0.00000 0.01053 0.01089 -3.11411 D17 0.46958 0.00271 0.00000 0.15713 0.15593 0.62551 D18 -0.22769 -0.00207 0.00000 -0.08011 -0.07891 -0.30659 D19 -2.91629 0.00053 0.00000 0.06650 0.06613 -2.85016 D20 0.33089 -0.00150 0.00000 -0.01648 -0.01670 0.31419 D21 -1.36358 -0.00108 0.00000 -0.06338 -0.06096 -1.42455 D22 2.16352 0.00324 0.00000 0.04763 0.04828 2.21180 D23 1.26359 -0.00204 0.00000 -0.06018 -0.05992 1.20367 D24 -1.63552 0.00047 0.00000 0.03208 0.03256 -1.60296 D25 1.69222 -0.00223 0.00000 -0.07120 -0.07152 1.62070 D26 -1.20689 0.00028 0.00000 0.02106 0.02096 -1.18593 D27 3.11461 -0.00086 0.00000 -0.02392 -0.02401 3.09060 D28 0.21550 0.00165 0.00000 0.06834 0.06847 0.28398 D29 -0.42722 -0.00490 0.00000 -0.14625 -0.14654 -0.57376 D30 2.95685 -0.00239 0.00000 -0.05399 -0.05406 2.90280 D31 -3.12707 0.00019 0.00000 0.01060 0.01095 -3.11612 D32 0.46827 0.00266 0.00000 0.15599 0.15482 0.62310 D33 -0.22968 -0.00203 0.00000 -0.07953 -0.07836 -0.30804 D34 -2.91752 0.00044 0.00000 0.06586 0.06551 -2.85201 Item Value Threshold Converged? Maximum Force 0.005046 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.120927 0.001800 NO RMS Displacement 0.040677 0.001200 NO Predicted change in Energy=-4.028386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195217 0.109809 -0.032824 2 1 0 -0.109053 -0.425253 0.893410 3 1 0 0.094317 1.141438 0.028998 4 6 0 -0.063679 -0.566355 -1.229679 5 6 0 -0.232306 0.101653 -2.437508 6 1 0 -0.142726 -1.638686 -1.226803 7 1 0 -0.149075 -0.456643 -3.352800 8 1 0 0.104115 1.117638 -2.517110 9 6 0 -2.215679 0.502709 -0.030278 10 1 0 -2.298559 1.036841 0.896693 11 1 0 -2.506046 -0.528697 0.030980 12 6 0 -2.349621 1.180323 -1.226005 13 6 0 -2.184639 0.513189 -2.434880 14 1 0 -2.270073 2.252595 -1.222463 15 1 0 -2.271453 1.071866 -3.349619 16 1 0 -2.520031 -0.503168 -2.514343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073138 0.000000 3 H 1.073271 1.800858 0.000000 4 C 1.380928 2.128256 2.127390 0.000000 5 C 2.404985 3.374588 2.696570 1.390512 0.000000 6 H 2.117919 2.443124 3.059791 1.075245 2.121937 7 H 3.368269 4.246514 3.748288 2.127668 1.075351 8 H 2.697592 3.749348 2.546239 2.126375 1.073192 9 C 2.058311 2.480360 2.397409 2.685622 3.144737 10 H 2.479402 2.632806 2.547487 3.476548 4.032478 11 H 2.398269 2.549522 3.090509 2.748788 3.414773 12 C 2.685356 3.477060 2.747614 2.876879 2.667263 13 C 3.144899 4.033144 3.414533 2.667658 1.995238 14 H 3.211199 4.039530 2.896751 3.579764 3.202402 15 H 4.029570 4.992057 4.125137 3.471625 2.435442 16 H 3.455204 4.175125 4.001016 2.772728 2.367572 6 7 8 9 10 6 H 0.000000 7 H 2.432515 0.000000 8 H 3.053383 1.800235 0.000000 9 C 3.211601 4.028692 3.455998 0.000000 10 H 4.039220 4.990888 4.175336 1.073053 0.000000 11 H 2.898168 4.124375 4.002016 1.073249 1.800950 12 C 3.580112 3.470637 2.773392 1.380893 2.128155 13 C 3.203034 2.434475 2.368653 2.404825 3.374399 14 H 4.434828 4.046843 2.932748 2.118105 2.443296 15 H 4.047829 2.615499 2.517635 3.368245 4.246543 16 H 2.932361 2.515275 3.084342 2.697220 3.749112 11 12 13 14 15 11 H 0.000000 12 C 2.127259 0.000000 13 C 2.696163 1.390563 0.000000 14 H 3.059803 1.075225 2.121978 0.000000 15 H 3.747704 2.127817 1.075362 2.432882 0.000000 16 H 2.545489 2.126734 1.073212 3.053795 1.800058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994080 -1.199753 -0.270355 2 1 0 -1.307627 -2.126017 0.171628 3 1 0 -0.797589 -1.261699 -1.323666 4 6 0 -1.411466 -0.002945 0.277734 5 6 0 -0.965269 1.204946 -0.247081 6 1 0 -1.814724 -0.005780 1.274492 7 1 0 -1.287109 2.120209 0.216701 8 1 0 -0.817800 1.284406 -1.307119 9 6 0 0.991862 -1.201498 0.270641 10 1 0 1.302706 -2.128441 -0.171621 11 1 0 0.796260 -1.262632 1.324143 12 6 0 1.411200 -0.005724 -0.278125 13 6 0 0.967806 1.203091 0.247075 14 1 0 1.813985 -0.009306 -1.275050 15 1 0 1.292382 2.117859 -0.215800 16 1 0 0.819193 1.282696 1.306962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6131018 4.0294282 2.4766961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0544909551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000060 0.003458 0.001994 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619559842 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004681398 -0.001589279 -0.001796549 2 1 0.000082880 -0.001259746 0.001381692 3 1 0.000833257 -0.000199416 -0.000468533 4 6 0.002537362 -0.000585231 0.006852127 5 6 -0.008163680 0.004601923 -0.005703108 6 1 -0.000389756 -0.000293360 0.000523584 7 1 0.001018749 0.000039079 -0.000659228 8 1 0.002050302 0.000388227 -0.000196076 9 6 -0.004599988 0.001635165 -0.001789412 10 1 -0.000142075 0.001272777 0.001440223 11 1 -0.000791647 0.000180572 -0.000446662 12 6 -0.002642069 0.000449985 0.006769144 13 6 0.008214988 -0.004573460 -0.005666680 14 1 0.000382939 0.000295980 0.000531112 15 1 -0.000919380 -0.000020864 -0.000644200 16 1 -0.002153280 -0.000342350 -0.000127435 ------------------------------------------------------------------- Cartesian Forces: Max 0.008214988 RMS 0.002973002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008730673 RMS 0.002229677 Search for a saddle point. Step number 5 out of a maximum of 91 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 --- -0.15527 0.00333 0.00952 0.01361 0.01513 Eigenvalues --- 0.01675 0.01780 0.02089 0.02203 0.02800 Eigenvalues --- 0.03877 0.04211 0.05092 0.06150 0.06822 Eigenvalues --- 0.07020 0.08793 0.12170 0.12204 0.12722 Eigenvalues --- 0.12998 0.13818 0.14630 0.15878 0.16573 Eigenvalues --- 0.19819 0.25105 0.31766 0.34331 0.35831 Eigenvalues --- 0.36895 0.38333 0.39336 0.39681 0.39948 Eigenvalues --- 0.40007 0.40369 0.40601 0.48681 0.54524 Eigenvalues --- 0.65189 0.89532 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D17 D32 1 0.24011 0.23288 0.23137 0.22635 0.22102 D2 R3 D22 R15 D15 1 -0.21799 -0.21457 -0.21448 -0.21316 0.17870 RFO step: Lambda0=1.526136851D-03 Lambda=-8.60376222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01864332 RMS(Int)= 0.00028843 Iteration 2 RMS(Cart)= 0.00028679 RMS(Int)= 0.00013222 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00230 0.00000 0.00307 0.00297 2.03091 R2 2.02819 -0.00097 0.00000 0.00046 0.00061 2.02880 R3 2.60958 -0.00302 0.00000 0.01286 0.01286 2.62243 R4 3.88964 -0.00157 0.00000 -0.06982 -0.06978 3.81986 R5 4.53207 0.00046 0.00000 0.00666 0.00657 4.53864 R6 4.81790 0.00137 0.00000 0.00856 0.00862 4.82651 R7 4.53045 0.00044 0.00000 0.00725 0.00715 4.53760 R8 4.81405 0.00142 0.00000 0.01008 0.01014 4.82419 R9 2.62769 0.00873 0.00000 0.00082 0.00082 2.62850 R10 2.03192 0.00032 0.00000 0.00075 0.00075 2.03267 R11 2.03212 0.00062 0.00000 0.00205 0.00205 2.03417 R12 2.02804 0.00102 0.00000 0.00210 0.00210 2.03014 R13 2.02778 0.00233 0.00000 0.00315 0.00305 2.03083 R14 2.02815 -0.00096 0.00000 0.00042 0.00056 2.02871 R15 2.60951 -0.00308 0.00000 0.01281 0.01281 2.62232 R16 2.62778 0.00858 0.00000 0.00052 0.00052 2.62831 R17 2.03188 0.00033 0.00000 0.00073 0.00073 2.03261 R18 2.03214 0.00061 0.00000 0.00193 0.00193 2.03407 R19 2.02808 0.00101 0.00000 0.00218 0.00218 2.03026 A1 1.99092 -0.00107 0.00000 -0.00776 -0.00811 1.98282 A2 2.09010 0.00284 0.00000 -0.00684 -0.00696 2.08314 A3 1.74459 0.00036 0.00000 -0.00598 -0.00591 1.73868 A4 2.08849 -0.00048 0.00000 -0.00361 -0.00393 2.08455 A5 2.11100 0.00090 0.00000 0.03856 0.03848 2.14948 A6 1.75996 -0.00423 0.00000 0.00339 0.00305 1.76301 A7 1.55527 -0.00255 0.00000 -0.00454 -0.00450 1.55077 A8 1.29403 -0.00028 0.00000 -0.03981 -0.03962 1.25442 A9 2.10141 -0.00329 0.00000 -0.00023 -0.00026 2.10115 A10 2.07031 0.00091 0.00000 -0.00718 -0.00720 2.06311 A11 2.06293 0.00187 0.00000 0.00332 0.00328 2.06622 A12 2.07206 0.00015 0.00000 0.00511 0.00504 2.07709 A13 2.07283 -0.00113 0.00000 0.00443 0.00435 2.07718 A14 1.98680 -0.00029 0.00000 0.00213 0.00204 1.98884 A15 1.74356 0.00039 0.00000 -0.00556 -0.00549 1.73806 A16 1.75973 -0.00429 0.00000 0.00370 0.00337 1.76310 A17 2.11217 0.00091 0.00000 0.03820 0.03813 2.15029 A18 1.55493 -0.00260 0.00000 -0.00403 -0.00398 1.55095 A19 1.99123 -0.00107 0.00000 -0.00796 -0.00832 1.98291 A20 2.09010 0.00284 0.00000 -0.00637 -0.00649 2.08361 A21 2.08835 -0.00047 0.00000 -0.00411 -0.00443 2.08392 A22 1.29320 -0.00030 0.00000 -0.03948 -0.03929 1.25390 A23 2.10115 -0.00336 0.00000 -0.00151 -0.00155 2.09960 A24 2.07069 0.00091 0.00000 -0.00738 -0.00741 2.06328 A25 2.06295 0.00192 0.00000 0.00419 0.00413 2.06708 A26 2.07221 0.00020 0.00000 0.00573 0.00567 2.07788 A27 2.07331 -0.00127 0.00000 0.00258 0.00252 2.07583 A28 1.98645 -0.00022 0.00000 0.00248 0.00240 1.98886 D1 -1.42501 -0.00080 0.00000 -0.00303 -0.00283 -1.42785 D2 2.21169 -0.00421 0.00000 0.03564 0.03579 2.24748 D3 0.31443 -0.00093 0.00000 0.01405 0.01407 0.32850 D4 3.09105 -0.00259 0.00000 0.01333 0.01334 3.10439 D5 0.28492 -0.00126 0.00000 0.02636 0.02635 0.31127 D6 -0.57379 -0.00016 0.00000 -0.02774 -0.02774 -0.60153 D7 2.90327 0.00117 0.00000 -0.01470 -0.01474 2.88853 D8 1.20270 -0.00132 0.00000 0.02101 0.02120 1.22390 D9 -1.60343 0.00001 0.00000 0.03404 0.03421 -1.56922 D10 1.61954 -0.00101 0.00000 0.01457 0.01442 1.63396 D11 -1.18659 0.00032 0.00000 0.02760 0.02742 -1.15917 D12 1.00403 0.00046 0.00000 -0.01346 -0.01318 0.99085 D13 -3.13045 0.00221 0.00000 -0.02095 -0.02089 3.13184 D14 -3.13002 0.00221 0.00000 -0.02171 -0.02164 3.13152 D15 -0.98132 0.00396 0.00000 -0.02920 -0.02936 -1.01068 D16 -3.11411 -0.00010 0.00000 0.01426 0.01430 -3.09981 D17 0.62551 0.00226 0.00000 -0.00722 -0.00722 0.61829 D18 -0.30659 -0.00160 0.00000 -0.00070 -0.00070 -0.30729 D19 -2.85016 0.00076 0.00000 -0.02218 -0.02222 -2.87238 D20 0.31419 -0.00093 0.00000 0.01412 0.01414 0.32833 D21 -1.42455 -0.00083 0.00000 -0.00327 -0.00307 -1.42761 D22 2.21180 -0.00427 0.00000 0.03576 0.03588 2.24768 D23 1.20367 -0.00135 0.00000 0.02020 0.02040 1.22407 D24 -1.60296 0.00003 0.00000 0.03517 0.03533 -1.56763 D25 1.62070 -0.00104 0.00000 0.01382 0.01367 1.63437 D26 -1.18593 0.00034 0.00000 0.02879 0.02860 -1.15733 D27 3.09060 -0.00262 0.00000 0.01342 0.01345 3.10405 D28 0.28398 -0.00124 0.00000 0.02839 0.02838 0.31236 D29 -0.57376 -0.00016 0.00000 -0.02821 -0.02821 -0.60198 D30 2.90280 0.00122 0.00000 -0.01325 -0.01328 2.88951 D31 -3.11612 0.00001 0.00000 0.01691 0.01696 -3.09916 D32 0.62310 0.00238 0.00000 -0.00315 -0.00313 0.61996 D33 -0.30804 -0.00155 0.00000 -0.00016 -0.00017 -0.30821 D34 -2.85201 0.00082 0.00000 -0.02022 -0.02027 -2.87228 Item Value Threshold Converged? Maximum Force 0.008731 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.055871 0.001800 NO RMS Displacement 0.018507 0.001200 NO Predicted change in Energy= 3.329827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210037 0.131718 -0.033111 2 1 0 -0.119189 -0.396341 0.898500 3 1 0 0.102365 1.157383 0.021824 4 6 0 -0.064220 -0.562691 -1.225727 5 6 0 -0.221269 0.090250 -2.443811 6 1 0 -0.155079 -1.634278 -1.204495 7 1 0 -0.141733 -0.477836 -3.354672 8 1 0 0.107270 1.109007 -2.535080 9 6 0 -2.201008 0.481026 -0.030609 10 1 0 -2.289160 1.007276 0.902237 11 1 0 -2.513940 -0.544501 0.022971 12 6 0 -2.349616 1.177247 -1.221752 13 6 0 -2.195164 0.524368 -2.440081 14 1 0 -2.257302 2.248657 -1.199510 15 1 0 -2.275772 1.091866 -3.351152 16 1 0 -2.525870 -0.493891 -2.529761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074710 0.000000 3 H 1.073593 1.797695 0.000000 4 C 1.387731 2.131440 2.131382 0.000000 5 C 2.411082 3.379088 2.706079 1.390944 0.000000 6 H 2.119882 2.440567 3.059985 1.075641 2.124683 7 H 3.377719 4.254013 3.759554 2.132045 1.076437 8 H 2.704741 3.755906 2.557366 2.130349 1.074306 9 C 2.021383 2.442742 2.401195 2.661488 3.145730 10 H 2.442178 2.584362 2.552852 3.455921 4.038954 11 H 2.401746 2.554081 3.121131 2.749674 3.426990 12 C 2.661540 3.456364 2.749379 2.872357 2.684186 13 C 3.144584 4.037760 3.426416 2.682774 2.021073 14 H 3.167524 3.996146 2.872380 3.565666 3.217520 15 H 4.024741 4.992510 4.127566 3.485105 2.459164 16 H 3.462330 4.189821 4.018073 2.786568 2.379032 6 7 8 9 10 6 H 0.000000 7 H 2.441474 0.000000 8 H 3.060211 1.803275 0.000000 9 C 3.168335 4.026093 3.463363 0.000000 10 H 3.996302 4.993824 4.191465 1.074668 0.000000 11 H 2.873763 4.127987 4.018513 1.073547 1.797678 12 C 3.566646 3.487606 2.786714 1.387670 2.131637 13 C 3.216889 2.461192 2.377400 2.409869 3.378332 14 H 4.415490 4.068675 2.945123 2.119909 2.441185 15 H 4.066613 2.649169 2.518959 3.377088 4.254252 16 H 2.945753 2.522864 3.082651 2.702177 3.753418 11 12 13 14 15 11 H 0.000000 12 C 2.130904 0.000000 13 C 2.703835 1.390839 0.000000 14 H 3.059747 1.075609 2.125100 0.000000 15 H 3.757543 2.132391 1.076384 2.442964 0.000000 16 H 2.553261 2.129474 1.074365 3.059945 1.803291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963532 -1.206883 -0.279650 2 1 0 -1.269709 -2.140798 0.155159 3 1 0 -0.793967 -1.260657 -1.338403 4 6 0 -1.408221 -0.017547 0.280287 5 6 0 -0.989953 1.203690 -0.237745 6 1 0 -1.796436 -0.041611 1.283140 7 1 0 -1.317528 2.112144 0.237777 8 1 0 -0.839031 1.295983 -1.297385 9 6 0 0.978864 -1.194553 0.279755 10 1 0 1.295999 -2.125067 -0.154389 11 1 0 0.810661 -1.249287 1.338629 12 6 0 1.408735 -0.000175 -0.280871 13 6 0 0.974307 1.214950 0.237955 14 1 0 1.795895 -0.019594 -1.284197 15 1 0 1.288738 2.128381 -0.236786 16 1 0 0.824175 1.303617 1.298077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895709 4.0446148 2.4788689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8978341438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000038 -0.001049 -0.003614 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619093686 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001544332 -0.002001752 0.000887181 2 1 0.000942185 -0.001108224 0.000459354 3 1 0.000093534 0.000288558 -0.000833334 4 6 0.002004109 0.001529021 -0.001693863 5 6 -0.000802157 0.000394773 0.001005578 6 1 0.000075434 -0.000006394 -0.000155230 7 1 -0.000018665 0.000361922 0.000288103 8 1 0.001301199 -0.000562480 0.000156821 9 6 0.001501963 0.002013471 0.001013045 10 1 -0.000968642 0.001126292 0.000483389 11 1 -0.000068702 -0.000340238 -0.000782755 12 6 -0.001758307 -0.001523939 -0.001663727 13 6 0.000601526 -0.000435549 0.000674268 14 1 -0.000096206 0.000023632 -0.000192236 15 1 -0.000106322 -0.000310798 0.000286078 16 1 -0.001156618 0.000551705 0.000067328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013471 RMS 0.000970244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002857658 RMS 0.000875535 Search for a saddle point. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15329 0.00508 0.00792 0.00953 0.01475 Eigenvalues --- 0.01515 0.01769 0.01873 0.02326 0.02802 Eigenvalues --- 0.03891 0.04344 0.05298 0.06105 0.06777 Eigenvalues --- 0.07267 0.08723 0.12187 0.12198 0.12748 Eigenvalues --- 0.12937 0.13715 0.14567 0.15855 0.16629 Eigenvalues --- 0.19849 0.25100 0.31520 0.34541 0.35965 Eigenvalues --- 0.36885 0.38181 0.39336 0.39686 0.39942 Eigenvalues --- 0.40007 0.40369 0.40650 0.48675 0.54685 Eigenvalues --- 0.65180 0.89598 Eigenvectors required to have negative eigenvalues: R16 R9 R4 D2 D17 1 -0.24030 -0.23969 -0.23887 0.22165 -0.22085 D22 R3 R15 D32 D33 1 0.21887 0.21863 0.21798 -0.21745 0.17734 RFO step: Lambda0=3.197599679D-06 Lambda=-6.33561904D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02834703 RMS(Int)= 0.00066527 Iteration 2 RMS(Cart)= 0.00099005 RMS(Int)= 0.00036637 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00036637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 0.00066 0.00000 0.00643 0.00653 2.03743 R2 2.02880 0.00028 0.00000 0.00331 0.00323 2.03203 R3 2.62243 -0.00025 0.00000 0.00553 0.00553 2.62796 R4 3.81986 0.00127 0.00000 -0.04553 -0.04581 3.77405 R5 4.53864 0.00029 0.00000 -0.00948 -0.00948 4.52916 R6 4.82651 0.00021 0.00000 0.02973 0.02984 4.85635 R7 4.53760 0.00033 0.00000 -0.00539 -0.00544 4.53216 R8 4.82419 0.00023 0.00000 0.03947 0.03961 4.86381 R9 2.62850 -0.00123 0.00000 0.00081 0.00081 2.62931 R10 2.03267 0.00000 0.00000 0.00044 0.00044 2.03311 R11 2.03417 -0.00044 0.00000 -0.00066 -0.00066 2.03351 R12 2.03014 -0.00015 0.00000 0.00150 0.00150 2.03164 R13 2.03083 0.00072 0.00000 0.00665 0.00675 2.03758 R14 2.02871 0.00033 0.00000 0.00321 0.00313 2.03184 R15 2.62232 0.00013 0.00000 0.00592 0.00592 2.62824 R16 2.62831 -0.00088 0.00000 0.00133 0.00133 2.62963 R17 2.03261 0.00001 0.00000 0.00067 0.00067 2.03328 R18 2.03407 -0.00040 0.00000 -0.00039 -0.00039 2.03368 R19 2.03026 -0.00017 0.00000 0.00132 0.00132 2.03158 A1 1.98282 0.00060 0.00000 0.00125 0.00017 1.98298 A2 2.08314 0.00065 0.00000 -0.01104 -0.01212 2.07101 A3 1.73868 -0.00003 0.00000 0.02869 0.02853 1.76721 A4 2.08455 -0.00172 0.00000 -0.02838 -0.02911 2.05544 A5 2.14948 -0.00046 0.00000 0.02018 0.02030 2.16978 A6 1.76301 0.00139 0.00000 0.02286 0.02327 1.78627 A7 1.55077 0.00176 0.00000 0.03020 0.03064 1.58141 A8 1.25442 0.00058 0.00000 -0.01033 -0.01078 1.24364 A9 2.10115 -0.00179 0.00000 -0.01027 -0.01068 2.09047 A10 2.06311 0.00079 0.00000 -0.00576 -0.00616 2.05695 A11 2.06622 0.00100 0.00000 0.00025 -0.00021 2.06601 A12 2.07709 0.00035 0.00000 0.00131 0.00113 2.07823 A13 2.07718 -0.00106 0.00000 -0.01368 -0.01386 2.06332 A14 1.98884 0.00005 0.00000 -0.00544 -0.00565 1.98319 A15 1.73806 -0.00009 0.00000 0.03174 0.03160 1.76966 A16 1.76310 0.00155 0.00000 0.02425 0.02464 1.78774 A17 2.15029 -0.00052 0.00000 0.01725 0.01736 2.16765 A18 1.55095 0.00187 0.00000 0.03156 0.03201 1.58296 A19 1.98291 0.00057 0.00000 0.00116 0.00004 1.98295 A20 2.08361 0.00060 0.00000 -0.01283 -0.01401 2.06960 A21 2.08392 -0.00167 0.00000 -0.02763 -0.02839 2.05553 A22 1.25390 0.00061 0.00000 -0.00851 -0.00892 1.24498 A23 2.09960 -0.00119 0.00000 -0.00596 -0.00633 2.09327 A24 2.06328 0.00058 0.00000 -0.00674 -0.00710 2.05618 A25 2.06708 0.00067 0.00000 -0.00240 -0.00280 2.06428 A26 2.07788 0.00018 0.00000 -0.00035 -0.00049 2.07739 A27 2.07583 -0.00084 0.00000 -0.01000 -0.01014 2.06569 A28 1.98886 0.00001 0.00000 -0.00545 -0.00562 1.98324 D1 -1.42785 0.00019 0.00000 -0.04925 -0.04932 -1.47717 D2 2.24748 0.00081 0.00000 0.02361 0.02318 2.27066 D3 0.32850 0.00019 0.00000 -0.01180 -0.01190 0.31660 D4 3.10439 0.00122 0.00000 0.01435 0.01399 3.11838 D5 0.31127 0.00101 0.00000 0.06463 0.06417 0.37543 D6 -0.60153 0.00050 0.00000 -0.05942 -0.05888 -0.66041 D7 2.88853 0.00029 0.00000 -0.00914 -0.00870 2.87982 D8 1.22390 0.00010 0.00000 -0.03104 -0.03101 1.19289 D9 -1.56922 -0.00011 0.00000 0.01924 0.01916 -1.55006 D10 1.63396 0.00044 0.00000 -0.02543 -0.02542 1.60853 D11 -1.15917 0.00023 0.00000 0.02485 0.02475 -1.13442 D12 0.99085 0.00061 0.00000 0.03149 0.03127 1.02212 D13 3.13184 0.00172 0.00000 0.03643 0.03642 -3.11492 D14 3.13152 0.00174 0.00000 0.03687 0.03677 -3.11489 D15 -1.01068 0.00286 0.00000 0.04182 0.04193 -0.96875 D16 -3.09981 -0.00013 0.00000 0.00408 0.00416 -3.09565 D17 0.61829 0.00109 0.00000 0.03913 0.03911 0.65740 D18 -0.30729 0.00004 0.00000 -0.04748 -0.04745 -0.35475 D19 -2.87238 0.00126 0.00000 -0.01242 -0.01250 -2.88488 D20 0.32833 0.00016 0.00000 -0.01091 -0.01099 0.31734 D21 -1.42761 0.00025 0.00000 -0.05077 -0.05083 -1.47845 D22 2.24768 0.00094 0.00000 0.02470 0.02430 2.27198 D23 1.22407 0.00019 0.00000 -0.03268 -0.03265 1.19142 D24 -1.56763 -0.00013 0.00000 0.01571 0.01565 -1.55198 D25 1.63437 0.00049 0.00000 -0.02767 -0.02765 1.60672 D26 -1.15733 0.00018 0.00000 0.02072 0.02066 -1.13667 D27 3.10405 0.00132 0.00000 0.01664 0.01621 3.12025 D28 0.31236 0.00100 0.00000 0.06503 0.06451 0.37686 D29 -0.60198 0.00052 0.00000 -0.05933 -0.05878 -0.66075 D30 2.88951 0.00020 0.00000 -0.01094 -0.01047 2.87904 D31 -3.09916 -0.00029 0.00000 0.00652 0.00658 -3.09258 D32 0.61996 0.00092 0.00000 0.03776 0.03774 0.65770 D33 -0.30821 0.00001 0.00000 -0.04282 -0.04279 -0.35101 D34 -2.87228 0.00122 0.00000 -0.01158 -0.01163 -2.88391 Item Value Threshold Converged? Maximum Force 0.002858 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.092883 0.001800 NO RMS Displacement 0.028323 0.001200 NO Predicted change in Energy=-3.365193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223815 0.117294 -0.030561 2 1 0 -0.113670 -0.429961 0.891835 3 1 0 0.126677 1.132284 0.026249 4 6 0 -0.053412 -0.560660 -1.232756 5 6 0 -0.217516 0.116452 -2.437124 6 1 0 -0.169714 -1.630216 -1.227567 7 1 0 -0.125098 -0.428685 -3.360298 8 1 0 0.128057 1.132538 -2.500254 9 6 0 -2.184863 0.495262 -0.027717 10 1 0 -2.294774 1.043620 0.894142 11 1 0 -2.533388 -0.520190 0.030986 12 6 0 -2.360965 1.172426 -1.229705 13 6 0 -2.200712 0.498305 -2.436465 14 1 0 -2.246976 2.242323 -1.224508 15 1 0 -2.295500 1.046751 -3.357539 16 1 0 -2.544057 -0.518286 -2.502946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078163 0.000000 3 H 1.075303 1.802114 0.000000 4 C 1.390659 2.129460 2.117448 0.000000 5 C 2.406571 3.375102 2.686743 1.391370 0.000000 6 H 2.118853 2.436312 3.048164 1.075873 2.125126 7 H 3.375645 4.252148 3.737474 2.132836 1.076088 8 H 2.693309 3.742472 2.526502 2.122828 1.075099 9 C 1.997142 2.447744 2.398317 2.666491 3.133559 10 H 2.449904 2.632235 2.573815 3.481539 4.033853 11 H 2.396727 2.569871 3.131555 2.783696 3.443855 12 C 2.668082 3.481223 2.787005 2.885896 2.677184 13 C 3.137143 4.036707 3.447264 2.679779 2.019623 14 H 3.167718 4.021319 2.903585 3.559284 3.179382 15 H 4.027971 4.999824 4.162244 3.482159 2.455736 16 H 3.449662 4.176017 4.031628 2.796156 2.412471 6 7 8 9 10 6 H 0.000000 7 H 2.448308 0.000000 8 H 3.056339 1.800328 0.000000 9 C 3.165141 4.025221 3.445164 0.000000 10 H 4.020812 4.997542 4.171323 1.078240 0.000000 11 H 2.898804 4.160413 4.027651 1.075202 1.802076 12 C 3.557582 3.478804 2.794838 1.390805 2.128779 13 C 3.180721 2.453762 2.414433 2.408802 3.376264 14 H 4.394495 4.024704 2.915464 2.118582 2.434718 15 H 4.027642 2.624417 2.572145 3.376995 4.251682 16 H 2.915559 2.567964 3.140927 2.698714 3.747252 11 12 13 14 15 11 H 0.000000 12 C 2.117550 0.000000 13 C 2.690041 1.391542 0.000000 14 H 3.047914 1.075965 2.124283 0.000000 15 H 3.740855 2.132547 1.076176 2.445725 0.000000 16 H 2.533955 2.124422 1.075064 3.056734 1.800403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985683 -1.187864 -0.253688 2 1 0 -1.334982 -2.105053 0.192619 3 1 0 -0.863767 -1.246982 -1.320420 4 6 0 -1.414890 0.020971 0.283370 5 6 0 -0.956703 1.218530 -0.256842 6 1 0 -1.772447 0.021487 1.298089 7 1 0 -1.262243 2.146473 0.194305 8 1 0 -0.828132 1.279268 -1.322496 9 6 0 0.945790 -1.218571 0.253309 10 1 0 1.268514 -2.145445 -0.193180 11 1 0 0.820219 -1.274924 1.319665 12 6 0 1.414782 -0.023545 -0.281761 13 6 0 0.996450 1.189697 0.256226 14 1 0 1.774422 -0.034479 -1.295783 15 1 0 1.332399 2.105755 -0.197793 16 1 0 0.867539 1.258588 1.321307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6012369 4.0436078 2.4820373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9266372431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000134 -0.001948 0.011093 Ang= 1.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. 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) = -231.618946292 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001647135 0.000388655 0.003137287 2 1 -0.001095963 0.000944576 -0.000860442 3 1 -0.001706616 0.000373734 0.001139145 4 6 -0.004960631 -0.000016505 -0.004355257 5 6 0.004087726 -0.003575651 0.001838899 6 1 0.001418109 -0.000278736 -0.000785684 7 1 -0.000388743 -0.000236873 0.000016821 8 1 -0.002363478 0.000409300 -0.000355839 9 6 -0.001915090 -0.000334581 0.002874944 10 1 0.001253590 -0.001017777 -0.000850273 11 1 0.001621821 -0.000421622 0.001145809 12 6 0.004850616 0.000209289 -0.004428225 13 6 -0.003666954 0.003487970 0.002362121 14 1 -0.001418987 0.000245644 -0.000731743 15 1 0.000430912 0.000176572 0.000061896 16 1 0.002206554 -0.000353997 -0.000209460 ------------------------------------------------------------------- Cartesian Forces: Max 0.004960631 RMS 0.002076026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004680207 RMS 0.001495625 Search for a saddle point. Step number 7 out of a maximum of 91 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 --- -0.16888 0.00648 0.00950 0.01296 0.01511 Eigenvalues --- 0.01744 0.01813 0.02191 0.02459 0.02791 Eigenvalues --- 0.03869 0.04331 0.05291 0.06041 0.06693 Eigenvalues --- 0.07268 0.08641 0.12164 0.12194 0.12648 Eigenvalues --- 0.12882 0.13564 0.14717 0.15772 0.16770 Eigenvalues --- 0.20919 0.25084 0.31402 0.34565 0.36062 Eigenvalues --- 0.36848 0.38136 0.39335 0.39707 0.39938 Eigenvalues --- 0.40007 0.40369 0.40648 0.48662 0.54697 Eigenvalues --- 0.65168 0.89550 Eigenvectors required to have negative eigenvalues: R4 D2 R16 R9 D22 1 -0.27131 0.23569 -0.23460 -0.23365 0.23278 R3 R15 D17 D32 D4 1 0.22212 0.22110 -0.18663 -0.18194 0.15963 RFO step: Lambda0=2.521346163D-04 Lambda=-9.49873059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299872 RMS(Int)= 0.00023732 Iteration 2 RMS(Cart)= 0.00018933 RMS(Int)= 0.00014789 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03743 -0.00102 0.00000 -0.00383 -0.00381 2.03363 R2 2.03203 0.00106 0.00000 -0.00200 -0.00196 2.03007 R3 2.62796 0.00468 0.00000 -0.00282 -0.00282 2.62514 R4 3.77405 -0.00001 0.00000 0.03913 0.03899 3.81304 R5 4.52916 -0.00100 0.00000 -0.00420 -0.00414 4.52502 R6 4.85635 -0.00074 0.00000 -0.03653 -0.03654 4.81981 R7 4.53216 -0.00111 0.00000 -0.00627 -0.00622 4.52594 R8 4.86381 -0.00078 0.00000 -0.04232 -0.04233 4.82147 R9 2.62931 -0.00311 0.00000 -0.00190 -0.00190 2.62741 R10 2.03311 0.00012 0.00000 0.00005 0.00005 2.03316 R11 2.03351 0.00007 0.00000 0.00029 0.00029 2.03380 R12 2.03164 -0.00035 0.00000 -0.00144 -0.00144 2.03020 R13 2.03758 -0.00110 0.00000 -0.00388 -0.00385 2.03372 R14 2.03184 0.00108 0.00000 -0.00181 -0.00179 2.03005 R15 2.62824 0.00407 0.00000 -0.00313 -0.00313 2.62511 R16 2.62963 -0.00364 0.00000 -0.00228 -0.00228 2.62736 R17 2.03328 0.00009 0.00000 -0.00015 -0.00015 2.03313 R18 2.03368 0.00000 0.00000 0.00007 0.00007 2.03375 R19 2.03158 -0.00036 0.00000 -0.00136 -0.00136 2.03022 A1 1.98298 -0.00020 0.00000 0.00152 0.00102 1.98401 A2 2.07101 -0.00129 0.00000 0.00441 0.00415 2.07516 A3 1.76721 0.00040 0.00000 -0.01023 -0.01030 1.75692 A4 2.05544 0.00184 0.00000 0.01955 0.01930 2.07474 A5 2.16978 -0.00058 0.00000 -0.02378 -0.02383 2.14595 A6 1.78627 0.00007 0.00000 -0.00809 -0.00800 1.77827 A7 1.58141 -0.00080 0.00000 -0.00247 -0.00228 1.57913 A8 1.24364 0.00034 0.00000 0.02528 0.02522 1.26886 A9 2.09047 0.00419 0.00000 0.01300 0.01276 2.10323 A10 2.05695 -0.00058 0.00000 0.00544 0.00523 2.06217 A11 2.06601 -0.00317 0.00000 -0.00487 -0.00515 2.06086 A12 2.07823 -0.00043 0.00000 -0.00172 -0.00182 2.07641 A13 2.06332 0.00204 0.00000 0.01315 0.01305 2.07637 A14 1.98319 -0.00019 0.00000 0.00243 0.00232 1.98550 A15 1.76966 0.00046 0.00000 -0.01262 -0.01267 1.75700 A16 1.78774 -0.00025 0.00000 -0.00986 -0.00976 1.77797 A17 2.16765 -0.00051 0.00000 -0.02231 -0.02236 2.14529 A18 1.58296 -0.00108 0.00000 -0.00441 -0.00419 1.57877 A19 1.98295 -0.00021 0.00000 0.00103 0.00047 1.98343 A20 2.06960 -0.00116 0.00000 0.00628 0.00596 2.07556 A21 2.05553 0.00185 0.00000 0.02009 0.01981 2.07534 A22 1.24498 0.00029 0.00000 0.02460 0.02453 1.26952 A23 2.09327 0.00310 0.00000 0.00946 0.00925 2.10252 A24 2.05618 -0.00015 0.00000 0.00622 0.00602 2.06221 A25 2.06428 -0.00261 0.00000 -0.00277 -0.00302 2.06126 A26 2.07739 -0.00029 0.00000 -0.00078 -0.00085 2.07654 A27 2.06569 0.00171 0.00000 0.00992 0.00985 2.07554 A28 1.98324 -0.00010 0.00000 0.00240 0.00232 1.98556 D1 -1.47717 -0.00001 0.00000 0.01936 0.01934 -1.45783 D2 2.27066 -0.00005 0.00000 -0.02124 -0.02145 2.24921 D3 0.31660 -0.00013 0.00000 -0.01609 -0.01592 0.30067 D4 3.11838 -0.00062 0.00000 -0.01250 -0.01252 3.10586 D5 0.37543 -0.00109 0.00000 -0.04829 -0.04841 0.32702 D6 -0.66041 -0.00012 0.00000 0.02956 0.02971 -0.63070 D7 2.87982 -0.00059 0.00000 -0.00623 -0.00618 2.87364 D8 1.19289 -0.00059 0.00000 0.00344 0.00355 1.19644 D9 -1.55006 -0.00106 0.00000 -0.03236 -0.03234 -1.58240 D10 1.60853 -0.00054 0.00000 0.00777 0.00773 1.61626 D11 -1.13442 -0.00101 0.00000 -0.02802 -0.02817 -1.16258 D12 1.02212 -0.00083 0.00000 0.00777 0.00791 1.03003 D13 -3.11492 -0.00201 0.00000 0.00590 0.00592 -3.10900 D14 -3.11489 -0.00206 0.00000 0.00553 0.00554 -3.10935 D15 -0.96875 -0.00324 0.00000 0.00366 0.00355 -0.96520 D16 -3.09565 -0.00011 0.00000 -0.00678 -0.00670 -3.10234 D17 0.65740 -0.00250 0.00000 -0.03165 -0.03161 0.62579 D18 -0.35475 0.00096 0.00000 0.03154 0.03151 -0.32324 D19 -2.88488 -0.00143 0.00000 0.00668 0.00659 -2.87829 D20 0.31734 -0.00011 0.00000 -0.01692 -0.01676 0.30058 D21 -1.47845 -0.00009 0.00000 0.02083 0.02078 -1.45766 D22 2.27198 -0.00037 0.00000 -0.02321 -0.02342 2.24856 D23 1.19142 -0.00070 0.00000 0.00471 0.00481 1.19623 D24 -1.55198 -0.00104 0.00000 -0.02992 -0.02990 -1.58188 D25 1.60672 -0.00063 0.00000 0.00919 0.00914 1.61586 D26 -1.13667 -0.00097 0.00000 -0.02544 -0.02558 -1.16225 D27 3.12025 -0.00082 0.00000 -0.01448 -0.01453 3.10572 D28 0.37686 -0.00116 0.00000 -0.04911 -0.04925 0.32761 D29 -0.66075 -0.00011 0.00000 0.03028 0.03046 -0.63030 D30 2.87904 -0.00045 0.00000 -0.00435 -0.00426 2.87478 D31 -3.09258 -0.00002 0.00000 -0.00958 -0.00951 -3.10209 D32 0.65770 -0.00229 0.00000 -0.03053 -0.03050 0.62720 D33 -0.35101 0.00088 0.00000 0.02724 0.02721 -0.32379 D34 -2.88391 -0.00139 0.00000 0.00629 0.00623 -2.87769 Item Value Threshold Converged? Maximum Force 0.004680 0.000450 NO RMS Force 0.001496 0.000300 NO Maximum Displacement 0.038757 0.001800 NO RMS Displacement 0.012971 0.001200 NO Predicted change in Energy=-3.599932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215570 0.112099 -0.028203 2 1 0 -0.119311 -0.438078 0.891653 3 1 0 0.113670 1.132198 0.042809 4 6 0 -0.057809 -0.561384 -1.232909 5 6 0 -0.216935 0.107348 -2.441458 6 1 0 -0.150611 -1.633273 -1.231213 7 1 0 -0.125092 -0.446471 -3.359688 8 1 0 0.107548 1.128673 -2.517638 9 6 0 -2.195579 0.500654 -0.025432 10 1 0 -2.289617 1.049510 0.895502 11 1 0 -2.524079 -0.519668 0.045684 12 6 0 -2.356041 1.175447 -1.229028 13 6 0 -2.199376 0.507238 -2.438155 14 1 0 -2.262609 2.247263 -1.226517 15 1 0 -2.292874 1.061347 -3.356011 16 1 0 -2.525441 -0.513645 -2.513625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076148 0.000000 3 H 1.074264 1.800162 0.000000 4 C 1.389167 2.129025 2.127224 0.000000 5 C 2.413261 3.378853 2.707619 1.390366 0.000000 6 H 2.120797 2.436397 3.056274 1.075901 2.121051 7 H 3.379198 4.251353 3.758483 2.130944 1.076242 8 H 2.708342 3.758915 2.560457 2.129358 1.074336 9 C 2.017775 2.456247 2.395023 2.675067 3.147523 10 H 2.456346 2.631190 2.551413 3.479379 4.039676 11 H 2.394536 2.550535 3.112297 2.778314 3.449919 12 C 2.674752 3.479038 2.778292 2.880705 2.680782 13 C 3.146346 4.038306 3.449049 2.679716 2.022373 14 H 3.191434 4.036264 2.915692 3.570669 3.200015 15 H 4.036158 5.001530 4.165147 3.483724 2.460903 16 H 3.450273 4.170263 4.026048 2.780597 2.391660 6 7 8 9 10 6 H 0.000000 7 H 2.437121 0.000000 8 H 3.057758 1.801180 0.000000 9 C 3.192091 4.037478 3.451071 0.000000 10 H 4.036780 5.002976 4.171593 1.076200 0.000000 11 H 2.916151 4.166181 4.026551 1.074256 1.799857 12 C 3.571111 3.485321 2.780643 1.389150 2.129295 13 C 3.199365 2.461999 2.390481 2.412735 3.378680 14 H 4.418045 4.046678 2.921622 2.120789 2.436864 15 H 4.045373 2.640608 2.543507 3.378846 4.251531 16 H 2.921981 2.545980 3.103201 2.707160 3.757821 11 12 13 14 15 11 H 0.000000 12 C 2.127567 0.000000 13 C 2.707292 1.390337 0.000000 14 H 3.056595 1.075884 2.121262 0.000000 15 H 3.758270 2.130978 1.076214 2.437633 0.000000 16 H 2.559317 2.128830 1.074344 3.057505 1.801194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968250 -1.211088 -0.258810 2 1 0 -1.289360 -2.133134 0.193754 3 1 0 -0.817161 -1.281138 -1.320087 4 6 0 -1.413191 -0.009366 0.277544 5 6 0 -0.985635 1.202105 -0.254104 6 1 0 -1.799025 -0.013637 1.281873 7 1 0 -1.316961 2.118118 0.203544 8 1 0 -0.830741 1.279277 -1.314410 9 6 0 0.981994 -1.200464 0.258731 10 1 0 1.313139 -2.119181 -0.193494 11 1 0 0.831116 -1.272544 1.319894 12 6 0 1.413439 0.006079 -0.277782 13 6 0 0.971763 1.212246 0.254311 14 1 0 1.798703 0.006141 -1.282320 15 1 0 1.292126 2.132287 -0.202997 16 1 0 0.817446 1.286732 1.314902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881330 4.0323453 2.4705222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7076480233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000157 0.001817 -0.010729 Ang= -1.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619305584 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000041283 -0.000059210 0.000858760 2 1 -0.000243465 -0.000006371 0.000005330 3 1 -0.000270932 0.000152386 -0.000162372 4 6 -0.000894861 0.000471437 -0.001932850 5 6 0.000538980 -0.000289811 0.000936896 6 1 0.000405402 -0.000028707 0.000042306 7 1 -0.000340927 0.000067153 0.000135227 8 1 0.000224469 -0.000137892 0.000226344 9 6 0.000030589 0.000070165 0.000998441 10 1 0.000263588 0.000034853 -0.000047129 11 1 0.000217362 -0.000148475 -0.000241131 12 6 0.000999924 -0.000528603 -0.001915074 13 6 -0.000708574 0.000315991 0.000772928 14 1 -0.000421468 0.000035347 0.000036664 15 1 0.000280066 -0.000054489 0.000118092 16 1 -0.000121436 0.000106227 0.000167568 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932850 RMS 0.000559794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350441 RMS 0.000311971 Search for a saddle point. Step number 8 out of a maximum of 91 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 --- -0.15438 0.00478 0.00950 0.01429 0.01513 Eigenvalues --- 0.01695 0.01767 0.02110 0.02323 0.02801 Eigenvalues --- 0.03894 0.04334 0.05276 0.06103 0.06756 Eigenvalues --- 0.07419 0.08713 0.12184 0.12234 0.12812 Eigenvalues --- 0.12930 0.13687 0.14756 0.15838 0.17001 Eigenvalues --- 0.20747 0.25114 0.31564 0.34595 0.36250 Eigenvalues --- 0.36877 0.38348 0.39336 0.39798 0.39947 Eigenvalues --- 0.40007 0.40369 0.40707 0.48673 0.54961 Eigenvalues --- 0.65201 0.90053 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D2 D22 1 -0.26952 -0.23556 -0.23528 0.23430 0.23280 R3 R15 D17 D32 D27 1 0.21952 0.21907 -0.18585 -0.18381 0.16665 RFO step: Lambda0=1.103655777D-06 Lambda=-7.02821889D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068327 RMS(Int)= 0.00006063 Iteration 2 RMS(Cart)= 0.00008357 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 0.00004 0.00000 -0.00020 -0.00018 2.03344 R2 2.03007 0.00005 0.00000 -0.00021 -0.00021 2.02986 R3 2.62514 0.00047 0.00000 0.00079 0.00079 2.62594 R4 3.81304 -0.00020 0.00000 -0.00400 -0.00402 3.80903 R5 4.52502 -0.00004 0.00000 -0.00999 -0.00997 4.51504 R6 4.81981 -0.00013 0.00000 -0.03759 -0.03761 4.78221 R7 4.52594 -0.00001 0.00000 -0.01203 -0.01202 4.51392 R8 4.82147 -0.00017 0.00000 -0.04088 -0.04089 4.78058 R9 2.62741 -0.00135 0.00000 -0.00418 -0.00418 2.62323 R10 2.03316 -0.00001 0.00000 -0.00018 -0.00018 2.03297 R11 2.03380 -0.00018 0.00000 -0.00089 -0.00089 2.03291 R12 2.03020 -0.00008 0.00000 -0.00009 -0.00009 2.03011 R13 2.03372 0.00004 0.00000 -0.00054 -0.00053 2.03320 R14 2.03005 0.00004 0.00000 -0.00023 -0.00023 2.02982 R15 2.62511 0.00065 0.00000 0.00097 0.00097 2.62608 R16 2.62736 -0.00116 0.00000 -0.00392 -0.00392 2.62343 R17 2.03313 0.00000 0.00000 -0.00003 -0.00003 2.03309 R18 2.03375 -0.00015 0.00000 -0.00068 -0.00068 2.03307 R19 2.03022 -0.00008 0.00000 -0.00010 -0.00010 2.03011 A1 1.98401 0.00001 0.00000 0.00250 0.00245 1.98646 A2 2.07516 0.00041 0.00000 0.00246 0.00242 2.07758 A3 1.75692 -0.00006 0.00000 -0.00968 -0.00969 1.74723 A4 2.07474 -0.00032 0.00000 0.00333 0.00329 2.07804 A5 2.14595 0.00010 0.00000 -0.00472 -0.00475 2.14119 A6 1.77827 -0.00019 0.00000 -0.00025 -0.00024 1.77803 A7 1.57913 -0.00005 0.00000 0.00451 0.00453 1.58366 A8 1.26886 -0.00008 0.00000 0.00901 0.00899 1.27785 A9 2.10323 -0.00078 0.00000 -0.00075 -0.00077 2.10246 A10 2.06217 0.00030 0.00000 -0.00084 -0.00085 2.06132 A11 2.06086 0.00050 0.00000 0.00467 0.00466 2.06552 A12 2.07641 0.00025 0.00000 0.00364 0.00365 2.08005 A13 2.07637 -0.00043 0.00000 -0.00509 -0.00509 2.07128 A14 1.98550 0.00018 0.00000 0.00279 0.00279 1.98829 A15 1.75700 -0.00009 0.00000 -0.00920 -0.00920 1.74779 A16 1.77797 -0.00007 0.00000 0.00169 0.00169 1.77967 A17 2.14529 0.00008 0.00000 -0.00321 -0.00325 2.14204 A18 1.57877 0.00008 0.00000 0.00695 0.00697 1.58574 A19 1.98343 0.00005 0.00000 0.00462 0.00460 1.98802 A20 2.07556 0.00037 0.00000 0.00108 0.00106 2.07662 A21 2.07534 -0.00038 0.00000 0.00055 0.00052 2.07586 A22 1.26952 -0.00008 0.00000 0.00724 0.00721 1.27672 A23 2.10252 -0.00042 0.00000 0.00181 0.00179 2.10432 A24 2.06221 0.00017 0.00000 -0.00114 -0.00117 2.06104 A25 2.06126 0.00031 0.00000 0.00301 0.00299 2.06425 A26 2.07654 0.00018 0.00000 0.00322 0.00322 2.07976 A27 2.07554 -0.00029 0.00000 -0.00188 -0.00189 2.07365 A28 1.98556 0.00013 0.00000 0.00252 0.00251 1.98806 D1 -1.45783 0.00006 0.00000 0.01105 0.01102 -1.44681 D2 2.24921 -0.00024 0.00000 -0.00389 -0.00393 2.24528 D3 0.30067 0.00005 0.00000 -0.00952 -0.00952 0.29116 D4 3.10586 0.00009 0.00000 -0.01166 -0.01167 3.09419 D5 0.32702 -0.00008 0.00000 -0.02208 -0.02209 0.30494 D6 -0.63070 0.00025 0.00000 0.00408 0.00409 -0.62661 D7 2.87364 0.00008 0.00000 -0.00634 -0.00633 2.86732 D8 1.19644 0.00012 0.00000 -0.00075 -0.00074 1.19570 D9 -1.58240 -0.00005 0.00000 -0.01117 -0.01115 -1.59355 D10 1.61626 0.00019 0.00000 0.00302 0.00299 1.61925 D11 -1.16258 0.00002 0.00000 -0.00741 -0.00742 -1.17000 D12 1.03003 0.00003 0.00000 0.01610 0.01610 1.04613 D13 -3.10900 0.00038 0.00000 0.01445 0.01444 -3.09456 D14 -3.10935 0.00038 0.00000 0.01507 0.01506 -3.09429 D15 -0.96520 0.00073 0.00000 0.01342 0.01341 -0.95179 D16 -3.10234 0.00018 0.00000 0.00019 0.00018 -3.10216 D17 0.62579 0.00014 0.00000 -0.00317 -0.00318 0.62261 D18 -0.32324 0.00031 0.00000 0.00949 0.00950 -0.31374 D19 -2.87829 0.00027 0.00000 0.00613 0.00614 -2.87216 D20 0.30058 0.00005 0.00000 -0.00890 -0.00890 0.29168 D21 -1.45766 0.00009 0.00000 0.01013 0.01013 -1.44753 D22 2.24856 -0.00012 0.00000 -0.00095 -0.00098 2.24758 D23 1.19623 0.00016 0.00000 -0.00070 -0.00068 1.19555 D24 -1.58188 -0.00009 0.00000 -0.01255 -0.01253 -1.59441 D25 1.61586 0.00023 0.00000 0.00375 0.00372 1.61958 D26 -1.16225 -0.00001 0.00000 -0.00811 -0.00813 -1.17038 D27 3.10572 0.00016 0.00000 -0.01032 -0.01032 3.09540 D28 0.32761 -0.00008 0.00000 -0.02217 -0.02217 0.30545 D29 -0.63030 0.00025 0.00000 0.00248 0.00248 -0.62782 D30 2.87478 0.00001 0.00000 -0.00938 -0.00937 2.86541 D31 -3.10209 0.00010 0.00000 0.00136 0.00135 -3.10074 D32 0.62720 0.00001 0.00000 -0.00652 -0.00653 0.62067 D33 -0.32379 0.00031 0.00000 0.01236 0.01238 -0.31142 D34 -2.87769 0.00022 0.00000 0.00449 0.00450 -2.87319 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.033367 0.001800 NO RMS Displacement 0.010679 0.001200 NO Predicted change in Energy=-3.486965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216439 0.106731 -0.028368 2 1 0 -0.134890 -0.449147 0.889368 3 1 0 0.113270 1.125938 0.051109 4 6 0 -0.061051 -0.560674 -1.237241 5 6 0 -0.215856 0.115724 -2.439529 6 1 0 -0.149658 -1.632820 -1.239270 7 1 0 -0.127108 -0.428977 -3.362950 8 1 0 0.112658 1.136598 -2.502684 9 6 0 -2.192194 0.505771 -0.025909 10 1 0 -2.271959 1.062092 0.891561 11 1 0 -2.522413 -0.513305 0.052871 12 6 0 -2.352876 1.173173 -1.234181 13 6 0 -2.202643 0.499133 -2.438493 14 1 0 -2.265826 2.245511 -1.236050 15 1 0 -2.294599 1.046066 -3.360380 16 1 0 -2.528143 -0.522554 -2.504083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076053 0.000000 3 H 1.074155 1.801431 0.000000 4 C 1.389586 2.130811 2.129529 0.000000 5 C 2.411178 3.377453 2.707791 1.388155 0.000000 6 H 2.120562 2.435652 3.056952 1.075803 2.121889 7 H 3.378520 4.252373 3.759167 2.130808 1.075770 8 H 2.700217 3.752584 2.553816 2.124207 1.074287 9 C 2.015650 2.445833 2.388662 2.673275 3.143820 10 H 2.446251 2.617425 2.529774 3.471784 4.027323 11 H 2.389259 2.530634 3.103860 2.779377 3.453685 12 C 2.675004 3.472873 2.781381 2.873795 2.671688 13 C 3.147648 4.031067 3.457522 2.674437 2.023444 14 H 3.198885 4.039737 2.927511 3.568713 3.191665 15 H 4.037747 4.996035 4.176419 3.475351 2.456557 16 H 3.445161 4.153138 4.027853 2.773604 2.399632 6 7 8 9 10 6 H 0.000000 7 H 2.441263 0.000000 8 H 3.055275 1.802379 0.000000 9 C 3.196525 4.034126 3.441613 0.000000 10 H 4.038212 4.992448 4.148838 1.075921 0.000000 11 H 2.924536 4.172820 4.024505 1.074136 1.802222 12 C 3.567604 3.471683 2.772958 1.389664 2.130180 13 C 3.193449 2.454354 2.402312 2.412616 3.378015 14 H 4.418103 4.031216 2.913973 2.120509 2.434594 15 H 4.034391 2.621788 2.557093 3.379512 4.252031 16 H 2.913698 2.551740 3.118752 2.704008 3.755946 11 12 13 14 15 11 H 0.000000 12 C 2.128252 0.000000 13 C 2.708169 1.388261 0.000000 14 H 3.055851 1.075867 2.121249 0.000000 15 H 3.759497 2.130792 1.075856 2.439728 0.000000 16 H 2.556977 2.125762 1.074289 3.055962 1.802320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998749 -1.188395 -0.252109 2 1 0 -1.330635 -2.100301 0.212830 3 1 0 -0.851421 -1.271046 -1.312897 4 6 0 -1.409344 0.028009 0.279608 5 6 0 -0.954053 1.222349 -0.261906 6 1 0 -1.797967 0.037298 1.282723 7 1 0 -1.256001 2.151348 0.188725 8 1 0 -0.802480 1.282278 -1.323757 9 6 0 0.952476 -1.223970 0.252172 10 1 0 1.251523 -2.146977 -0.212839 11 1 0 0.802954 -1.299561 1.313160 12 6 0 1.409226 -0.023663 -0.278686 13 6 0 1.000290 1.188155 0.261255 14 1 0 1.799399 -0.029081 -1.281295 15 1 0 1.337699 2.104126 -0.191094 16 1 0 0.847854 1.257005 1.322443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897752 4.0428972 2.4759886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8656898661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000215 -0.000378 0.012023 Ang= 1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619288224 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001327862 -0.000105742 0.000521570 2 1 0.000740045 -0.000033943 -0.000129079 3 1 0.000251022 0.000017610 -0.000254796 4 6 0.000891188 -0.000467216 0.000115948 5 6 0.000576676 -0.000831379 0.000062797 6 1 -0.000167952 -0.000002314 -0.000228468 7 1 0.000315659 -0.000140034 -0.000005816 8 1 -0.000728782 0.000181442 -0.000381226 9 6 0.000976315 0.000045265 0.000119131 10 1 -0.000735763 -0.000041681 0.000008431 11 1 -0.000148504 -0.000052008 0.000006046 12 6 -0.000987722 0.000688588 0.000075535 13 6 -0.000108523 0.000732236 0.000455348 14 1 0.000181410 -0.000014544 -0.000212460 15 1 -0.000228078 0.000111825 0.000057303 16 1 0.000500871 -0.000088104 -0.000210265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327862 RMS 0.000454145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002080959 RMS 0.000631450 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17147 -0.00165 0.00950 0.01512 0.01544 Eigenvalues --- 0.01757 0.01784 0.02124 0.02280 0.02805 Eigenvalues --- 0.03911 0.04314 0.05351 0.06121 0.06791 Eigenvalues --- 0.07596 0.08757 0.12188 0.12251 0.12863 Eigenvalues --- 0.12944 0.13715 0.14894 0.15856 0.17386 Eigenvalues --- 0.22218 0.25154 0.31599 0.34707 0.36439 Eigenvalues --- 0.36892 0.38588 0.39336 0.39907 0.40007 Eigenvalues --- 0.40058 0.40369 0.40875 0.48676 0.55095 Eigenvalues --- 0.65237 0.90279 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D2 D22 1 -0.25773 -0.24084 -0.23968 0.22294 0.22247 R3 R15 D17 D32 A6 1 0.22048 0.21943 -0.20298 -0.20252 0.15928 RFO step: Lambda0=4.224955911D-05 Lambda=-1.66153551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.05585246 RMS(Int)= 0.00269527 Iteration 2 RMS(Cart)= 0.00401504 RMS(Int)= 0.00059404 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00059403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 -0.00031 0.00000 -0.00212 -0.00219 2.03125 R2 2.02986 0.00049 0.00000 -0.00452 -0.00392 2.02593 R3 2.62594 0.00108 0.00000 -0.00982 -0.00982 2.61612 R4 3.80903 0.00078 0.00000 0.03991 0.03852 3.84755 R5 4.51504 -0.00024 0.00000 -0.06577 -0.06634 4.44870 R6 4.78221 0.00021 0.00000 -0.14089 -0.13989 4.64232 R7 4.51392 -0.00035 0.00000 -0.06940 -0.06951 4.44440 R8 4.78058 0.00030 0.00000 -0.14495 -0.14454 4.63604 R9 2.62323 -0.00012 0.00000 0.00958 0.00958 2.63281 R10 2.03297 0.00002 0.00000 0.00061 0.00061 2.03358 R11 2.03291 0.00010 0.00000 0.00187 0.00187 2.03478 R12 2.03011 -0.00003 0.00000 -0.00179 -0.00179 2.02832 R13 2.03320 -0.00033 0.00000 -0.00005 -0.00024 2.03295 R14 2.02982 0.00052 0.00000 -0.00368 -0.00314 2.02669 R15 2.62608 0.00062 0.00000 -0.01102 -0.01102 2.61507 R16 2.62343 -0.00061 0.00000 0.00768 0.00768 2.63111 R17 2.03309 0.00000 0.00000 -0.00036 -0.00036 2.03273 R18 2.03307 0.00003 0.00000 0.00050 0.00050 2.03357 R19 2.03011 -0.00006 0.00000 -0.00178 -0.00178 2.02834 A1 1.98646 0.00050 0.00000 0.02451 0.02436 2.01082 A2 2.07758 -0.00126 0.00000 -0.02406 -0.02411 2.05347 A3 1.74723 0.00026 0.00000 0.00723 0.00678 1.75400 A4 2.07804 0.00031 0.00000 0.00872 0.00906 2.08710 A5 2.14119 -0.00052 0.00000 -0.05888 -0.06088 2.08031 A6 1.77803 0.00131 0.00000 0.03522 0.03479 1.81282 A7 1.58366 0.00062 0.00000 0.07106 0.07227 1.65593 A8 1.27785 0.00035 0.00000 0.08465 0.08399 1.36184 A9 2.10246 0.00208 0.00000 0.02824 0.02812 2.13059 A10 2.06132 -0.00063 0.00000 0.00068 0.00062 2.06194 A11 2.06552 -0.00136 0.00000 -0.02115 -0.02131 2.04421 A12 2.08005 -0.00053 0.00000 -0.02234 -0.02231 2.05775 A13 2.07128 0.00100 0.00000 0.02693 0.02696 2.09824 A14 1.98829 -0.00022 0.00000 -0.00567 -0.00563 1.98266 A15 1.74779 0.00032 0.00000 0.00123 0.00062 1.74841 A16 1.77967 0.00096 0.00000 0.02229 0.02231 1.80198 A17 2.14204 -0.00046 0.00000 -0.05678 -0.05915 2.08288 A18 1.58574 0.00023 0.00000 0.05404 0.05540 1.64114 A19 1.98802 0.00035 0.00000 0.01234 0.01187 1.99989 A20 2.07662 -0.00118 0.00000 -0.01724 -0.01746 2.05915 A21 2.07586 0.00053 0.00000 0.02359 0.02377 2.09964 A22 1.27672 0.00034 0.00000 0.08707 0.08632 1.36304 A23 2.10432 0.00115 0.00000 0.01251 0.01245 2.11677 A24 2.06104 -0.00025 0.00000 0.00367 0.00364 2.06468 A25 2.06425 -0.00088 0.00000 -0.01067 -0.01075 2.05350 A26 2.07976 -0.00040 0.00000 -0.01869 -0.01880 2.06096 A27 2.07365 0.00063 0.00000 0.00789 0.00778 2.08143 A28 1.98806 -0.00009 0.00000 -0.00348 -0.00361 1.98446 D1 -1.44681 -0.00004 0.00000 -0.01046 -0.00997 -1.45678 D2 2.24528 0.00116 0.00000 -0.01909 -0.01943 2.22585 D3 0.29116 0.00041 0.00000 -0.08070 -0.07967 0.21148 D4 3.09419 0.00036 0.00000 -0.05622 -0.05666 3.03753 D5 0.30494 0.00035 0.00000 -0.07629 -0.07686 0.22808 D6 -0.62661 -0.00031 0.00000 -0.03121 -0.03141 -0.65803 D7 2.86732 -0.00032 0.00000 -0.05128 -0.05161 2.81571 D8 1.19570 -0.00030 0.00000 -0.07829 -0.07718 1.11853 D9 -1.59355 -0.00031 0.00000 -0.09835 -0.09737 -1.69092 D10 1.61925 -0.00036 0.00000 -0.04851 -0.04872 1.57053 D11 -1.17000 -0.00036 0.00000 -0.06857 -0.06892 -1.23892 D12 1.04613 -0.00017 0.00000 0.11669 0.11709 1.16322 D13 -3.09456 -0.00099 0.00000 0.10630 0.10630 -2.98826 D14 -3.09429 -0.00098 0.00000 0.10559 0.10603 -2.98826 D15 -0.95179 -0.00180 0.00000 0.09520 0.09524 -0.85655 D16 -3.10216 -0.00028 0.00000 -0.01728 -0.01717 -3.11933 D17 0.62261 -0.00067 0.00000 -0.01353 -0.01340 0.60921 D18 -0.31374 -0.00012 0.00000 0.00717 0.00704 -0.30669 D19 -2.87216 -0.00051 0.00000 0.01093 0.01082 -2.86134 D20 0.29168 0.00038 0.00000 -0.08585 -0.08523 0.20645 D21 -1.44753 -0.00011 0.00000 -0.00671 -0.00707 -1.45461 D22 2.24758 0.00081 0.00000 -0.03368 -0.03484 2.21274 D23 1.19555 -0.00038 0.00000 -0.07544 -0.07447 1.12108 D24 -1.59441 -0.00024 0.00000 -0.09066 -0.08975 -1.68416 D25 1.61958 -0.00046 0.00000 -0.04796 -0.04844 1.57114 D26 -1.17038 -0.00031 0.00000 -0.06318 -0.06372 -1.23410 D27 3.09540 0.00015 0.00000 -0.06641 -0.06659 3.02882 D28 0.30545 0.00029 0.00000 -0.08163 -0.08187 0.22358 D29 -0.62782 -0.00030 0.00000 -0.02784 -0.02804 -0.65586 D30 2.86541 -0.00016 0.00000 -0.04306 -0.04332 2.82209 D31 -3.10074 -0.00015 0.00000 -0.02759 -0.02751 -3.12826 D32 0.62067 -0.00039 0.00000 0.00003 0.00005 0.62073 D33 -0.31142 -0.00017 0.00000 -0.00951 -0.00953 -0.32095 D34 -2.87319 -0.00040 0.00000 0.01812 0.01803 -2.85515 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.206310 0.001800 NO RMS Displacement 0.055659 0.001200 NO Predicted change in Energy=-2.656444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.224810 0.056886 -0.020229 2 1 0 -0.176145 -0.558321 0.859855 3 1 0 0.092032 1.072208 0.114244 4 6 0 -0.041392 -0.559618 -1.246122 5 6 0 -0.205554 0.123072 -2.449475 6 1 0 -0.073819 -1.634605 -1.283516 7 1 0 -0.066386 -0.427619 -3.364232 8 1 0 0.068364 1.158110 -2.525128 9 6 0 -2.198776 0.555756 -0.015390 10 1 0 -2.239444 1.161988 0.872392 11 1 0 -2.517310 -0.459029 0.122280 12 6 0 -2.370608 1.181780 -1.237504 13 6 0 -2.199699 0.490795 -2.434124 14 1 0 -2.327268 2.256070 -1.270692 15 1 0 -2.333995 1.031335 -3.354892 16 1 0 -2.494916 -0.539550 -2.491694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074894 0.000000 3 H 1.072078 1.812865 0.000000 4 C 1.384389 2.110284 2.128674 0.000000 5 C 2.430224 3.378879 2.749922 1.393224 0.000000 6 H 2.116562 2.400603 3.050914 1.076126 2.113349 7 H 3.382632 4.227533 3.791355 2.122366 1.076759 8 H 2.751939 3.803161 2.640876 2.144409 1.073340 9 C 2.036035 2.469465 2.351878 2.722694 3.175676 10 H 2.465111 2.686415 2.453289 3.504777 4.031235 11 H 2.354153 2.456609 3.025461 2.830691 3.506705 12 C 2.711383 3.498933 2.811374 2.908227 2.697628 13 C 3.148865 4.005710 3.476241 2.678246 2.027824 14 H 3.289438 4.133686 3.028629 3.626835 3.231235 15 H 4.064257 4.994738 4.233459 3.497723 2.484951 16 H 3.408410 4.075528 4.010109 2.751659 2.383701 6 7 8 9 10 6 H 0.000000 7 H 2.405462 0.000000 8 H 3.059587 1.799108 0.000000 9 C 3.304734 4.090092 3.435337 0.000000 10 H 4.142318 5.019762 4.107205 1.075792 0.000000 11 H 3.054323 4.261898 4.038517 1.072476 1.807643 12 C 3.634471 3.524567 2.758101 1.383833 2.114062 13 C 3.218786 2.501921 2.365946 2.419606 3.374185 14 H 4.496170 4.086158 2.918592 2.117395 2.407808 15 H 4.062785 2.696420 2.544780 3.375904 4.230359 16 H 2.918997 2.582945 3.074666 2.723871 3.778568 11 12 13 14 15 11 H 0.000000 12 C 2.136068 0.000000 13 C 2.745586 1.392325 0.000000 14 H 3.057491 1.075677 2.118028 0.000000 15 H 3.787547 2.123042 1.076119 2.417418 0.000000 16 H 2.615310 2.133406 1.073349 3.055232 1.799634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871525 -1.299933 -0.223056 2 1 0 -1.108577 -2.207804 0.301323 3 1 0 -0.684502 -1.414231 -1.272488 4 6 0 -1.426228 -0.122246 0.247995 5 6 0 -1.086536 1.120006 -0.283506 6 1 0 -1.883670 -0.130680 1.222020 7 1 0 -1.543212 1.994526 0.147852 8 1 0 -0.872207 1.219327 -1.330528 9 6 0 1.106960 -1.119932 0.222631 10 1 0 1.498527 -1.973203 -0.302662 11 1 0 0.947182 -1.276416 1.271530 12 6 0 1.426263 0.139080 -0.254784 13 6 0 0.851969 1.285304 0.288287 14 1 0 1.867082 0.216857 -1.232900 15 1 0 1.127766 2.237367 -0.130692 16 1 0 0.646190 1.320583 1.341135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858631 3.9735662 2.4312540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0186111103 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998434 -0.001661 0.006078 -0.055587 Ang= -6.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.617745374 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002826609 0.002142069 -0.001872720 2 1 0.001361723 0.002291833 0.002275111 3 1 0.002205248 0.000036113 0.000840642 4 6 -0.002065892 0.000057194 -0.002088208 5 6 -0.003553302 0.003526300 0.001199655 6 1 -0.001488692 -0.000070613 0.000655965 7 1 -0.002271693 0.000942994 -0.000486747 8 1 0.003064024 -0.000346124 0.001577159 9 6 -0.001085049 -0.001613837 0.000860526 10 1 -0.001493386 -0.001875612 0.001350476 11 1 -0.002341484 0.000085300 -0.000785416 12 6 0.002952194 -0.001361152 -0.001835401 13 6 0.000471626 -0.003107507 -0.001714448 14 1 0.001484460 0.000169514 0.000513810 15 1 0.001463293 -0.000751890 -0.000856054 16 1 -0.001529678 -0.000124583 0.000365650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003553302 RMS 0.001728353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012725442 RMS 0.003771732 Search for a saddle point. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16389 0.00194 0.00952 0.01513 0.01544 Eigenvalues --- 0.01779 0.01789 0.02050 0.02278 0.02808 Eigenvalues --- 0.03910 0.04346 0.05364 0.06189 0.06852 Eigenvalues --- 0.07911 0.08875 0.12198 0.12274 0.12911 Eigenvalues --- 0.12975 0.13797 0.14954 0.15902 0.17434 Eigenvalues --- 0.22677 0.25237 0.31929 0.34811 0.36533 Eigenvalues --- 0.36889 0.38816 0.39337 0.39918 0.40007 Eigenvalues --- 0.40227 0.40369 0.41164 0.48685 0.55160 Eigenvalues --- 0.65319 0.90797 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 D2 1 -0.25451 -0.24112 -0.24101 0.22903 0.22293 R3 R15 D32 D17 D27 1 0.21995 0.21962 -0.20334 -0.19884 0.17002 RFO step: Lambda0=1.256552204D-03 Lambda=-3.86510326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03783151 RMS(Int)= 0.00101442 Iteration 2 RMS(Cart)= 0.00146879 RMS(Int)= 0.00022718 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00022718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00193 0.00000 0.00147 0.00127 2.03253 R2 2.02593 -0.00259 0.00000 0.00256 0.00279 2.02873 R3 2.61612 -0.00343 0.00000 0.00990 0.00990 2.62602 R4 3.84755 -0.00702 0.00000 -0.04266 -0.04302 3.80453 R5 4.44870 0.00086 0.00000 0.03844 0.03807 4.48677 R6 4.64232 0.00177 0.00000 0.08581 0.08639 4.72871 R7 4.44440 0.00166 0.00000 0.04244 0.04231 4.48671 R8 4.63604 0.00140 0.00000 0.09127 0.09148 4.72753 R9 2.63281 0.00037 0.00000 -0.00913 -0.00913 2.62368 R10 2.03358 0.00009 0.00000 -0.00055 -0.00055 2.03303 R11 2.03478 -0.00036 0.00000 -0.00148 -0.00148 2.03329 R12 2.02832 0.00034 0.00000 0.00151 0.00151 2.02982 R13 2.03295 0.00206 0.00000 -0.00042 -0.00069 2.03227 R14 2.02669 -0.00269 0.00000 0.00180 0.00197 2.02865 R15 2.61507 0.00017 0.00000 0.01132 0.01132 2.62638 R16 2.63111 0.00392 0.00000 -0.00711 -0.00711 2.62401 R17 2.03273 0.00021 0.00000 0.00049 0.00049 2.03322 R18 2.03357 0.00017 0.00000 -0.00005 -0.00005 2.03352 R19 2.02834 0.00052 0.00000 0.00150 0.00150 2.02983 A1 2.01082 -0.00432 0.00000 -0.02778 -0.02799 1.98284 A2 2.05347 0.00763 0.00000 0.01663 0.01657 2.07004 A3 1.75400 -0.00002 0.00000 0.00031 0.00038 1.75439 A4 2.08710 -0.00067 0.00000 -0.00016 0.00005 2.08715 A5 2.08031 0.00377 0.00000 0.04613 0.04582 2.12614 A6 1.81282 -0.01040 0.00000 -0.02513 -0.02546 1.78736 A7 1.65593 -0.00666 0.00000 -0.04498 -0.04475 1.61118 A8 1.36184 -0.00329 0.00000 -0.05672 -0.05674 1.30510 A9 2.13059 -0.01273 0.00000 -0.02434 -0.02441 2.10617 A10 2.06194 0.00449 0.00000 -0.00012 -0.00017 2.06177 A11 2.04421 0.00732 0.00000 0.01844 0.01832 2.06253 A12 2.05775 0.00346 0.00000 0.02121 0.02123 2.07898 A13 2.09824 -0.00442 0.00000 -0.02098 -0.02096 2.07729 A14 1.98266 0.00050 0.00000 0.00252 0.00255 1.98521 A15 1.74841 -0.00040 0.00000 0.00610 0.00603 1.75444 A16 1.80198 -0.00793 0.00000 -0.01291 -0.01294 1.78904 A17 2.08288 0.00328 0.00000 0.04387 0.04334 2.12622 A18 1.64114 -0.00404 0.00000 -0.02859 -0.02824 1.61290 A19 1.99989 -0.00339 0.00000 -0.01498 -0.01550 1.98439 A20 2.05915 0.00698 0.00000 0.00950 0.00926 2.06841 A21 2.09964 -0.00186 0.00000 -0.01347 -0.01338 2.08626 A22 1.36304 -0.00316 0.00000 -0.05843 -0.05844 1.30460 A23 2.11677 -0.00594 0.00000 -0.00733 -0.00736 2.10941 A24 2.06468 0.00168 0.00000 -0.00396 -0.00399 2.06069 A25 2.05350 0.00384 0.00000 0.00721 0.00717 2.06067 A26 2.06096 0.00247 0.00000 0.01727 0.01713 2.07808 A27 2.08143 -0.00193 0.00000 -0.00152 -0.00167 2.07977 A28 1.98446 -0.00038 0.00000 0.00060 0.00043 1.98489 D1 -1.45678 -0.00191 0.00000 -0.00533 -0.00454 -1.46133 D2 2.22585 -0.00920 0.00000 0.01101 0.01120 2.23705 D3 0.21148 -0.00229 0.00000 0.03528 0.03570 0.24718 D4 3.03753 -0.00263 0.00000 0.04303 0.04292 3.08046 D5 0.22808 -0.00097 0.00000 0.06023 0.06003 0.28811 D6 -0.65803 0.00114 0.00000 0.01272 0.01267 -0.64535 D7 2.81571 0.00280 0.00000 0.02992 0.02978 2.84548 D8 1.11853 0.00067 0.00000 0.05139 0.05176 1.17029 D9 -1.69092 0.00234 0.00000 0.06858 0.06886 -1.62206 D10 1.57053 0.00035 0.00000 0.03613 0.03610 1.60663 D11 -1.23892 0.00201 0.00000 0.05333 0.05320 -1.18572 D12 1.16322 -0.00133 0.00000 -0.07086 -0.07040 1.09282 D13 -2.98826 0.00326 0.00000 -0.06279 -0.06267 -3.05093 D14 -2.98826 0.00314 0.00000 -0.06191 -0.06153 -3.04979 D15 -0.85655 0.00772 0.00000 -0.05384 -0.05380 -0.91035 D16 -3.11933 0.00272 0.00000 0.01641 0.01649 -3.10284 D17 0.60921 0.00335 0.00000 0.01019 0.01028 0.61949 D18 -0.30669 0.00061 0.00000 -0.00386 -0.00395 -0.31064 D19 -2.86134 0.00124 0.00000 -0.01008 -0.01016 -2.87150 D20 0.20645 -0.00210 0.00000 0.04100 0.04119 0.24764 D21 -1.45461 -0.00125 0.00000 -0.00688 -0.00667 -1.46128 D22 2.21274 -0.00669 0.00000 0.02693 0.02655 2.23929 D23 1.12108 0.00121 0.00000 0.04834 0.04866 1.16974 D24 -1.68416 0.00185 0.00000 0.06071 0.06100 -1.62316 D25 1.57114 0.00113 0.00000 0.03533 0.03509 1.60623 D26 -1.23410 0.00177 0.00000 0.04770 0.04743 -1.18668 D27 3.02882 -0.00135 0.00000 0.05154 0.05157 3.08039 D28 0.22358 -0.00071 0.00000 0.06391 0.06391 0.28749 D29 -0.65586 0.00113 0.00000 0.00919 0.00914 -0.64671 D30 2.82209 0.00177 0.00000 0.02156 0.02148 2.84357 D31 -3.12826 0.00171 0.00000 0.02539 0.02546 -3.10280 D32 0.62073 0.00153 0.00000 -0.00342 -0.00343 0.61729 D33 -0.32095 0.00069 0.00000 0.01105 0.01106 -0.30989 D34 -2.85515 0.00051 0.00000 -0.01776 -0.01783 -2.87298 Item Value Threshold Converged? Maximum Force 0.012725 0.000450 NO RMS Force 0.003772 0.000300 NO Maximum Displacement 0.129022 0.001800 NO RMS Displacement 0.037746 0.001200 NO Predicted change in Energy=-1.469857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.221620 0.088078 -0.024778 2 1 0 -0.147728 -0.490046 0.879190 3 1 0 0.113222 1.102171 0.084851 4 6 0 -0.060819 -0.559550 -1.243706 5 6 0 -0.219065 0.129887 -2.438387 6 1 0 -0.138582 -1.632411 -1.262219 7 1 0 -0.124282 -0.404219 -3.367615 8 1 0 0.097426 1.154809 -2.494402 9 6 0 -2.187098 0.524131 -0.022558 10 1 0 -2.258619 1.103904 0.880379 11 1 0 -2.521732 -0.489871 0.088154 12 6 0 -2.353165 1.171169 -1.241315 13 6 0 -2.199350 0.485123 -2.438726 14 1 0 -2.277086 2.244261 -1.259299 15 1 0 -2.299007 1.022548 -3.365667 16 1 0 -2.512221 -0.540724 -2.498128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075568 0.000000 3 H 1.073556 1.798395 0.000000 4 C 1.389628 2.125811 2.134636 0.000000 5 C 2.413972 3.375755 2.724423 1.388390 0.000000 6 H 2.120905 2.427079 3.058748 1.075834 2.120270 7 H 3.380294 4.247737 3.774273 2.130527 1.075973 8 H 2.709012 3.761219 2.579838 2.127982 1.074137 9 C 2.013268 2.449639 2.374266 2.680789 3.140829 10 H 2.449607 2.645097 2.501699 3.479819 4.015308 11 H 2.374298 2.502325 3.078569 2.799071 3.474159 12 C 2.682635 3.481398 2.801168 2.872324 2.659254 13 C 3.145823 4.021029 3.478100 2.663218 2.011895 14 H 3.224609 4.072313 2.970636 3.573995 3.177464 15 H 4.043551 4.993471 4.210850 3.466300 2.445986 16 H 3.429243 4.123066 4.032845 2.753779 2.389948 6 7 8 9 10 6 H 0.000000 7 H 2.437490 0.000000 8 H 3.056562 1.800617 0.000000 9 C 3.222398 4.038124 3.424444 0.000000 10 H 4.070958 4.987513 4.116149 1.075429 0.000000 11 H 2.967879 4.206833 4.029213 1.073516 1.799157 12 C 3.572797 3.459902 2.752434 1.389822 2.124864 13 C 3.180391 2.441244 2.393065 2.416514 3.376812 14 H 4.427391 4.011734 2.889757 2.120489 2.424660 15 H 4.017554 2.600980 2.553329 3.381911 4.247017 16 H 2.890227 2.544975 3.112091 2.714418 3.766088 11 12 13 14 15 11 H 0.000000 12 C 2.134234 0.000000 13 C 2.727576 1.388565 0.000000 14 H 3.057934 1.075936 2.119353 0.000000 15 H 3.777022 2.130233 1.076093 2.435128 0.000000 16 H 2.586799 2.129661 1.074142 3.057144 1.800529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013286 -1.182442 -0.236926 2 1 0 -1.358629 -2.077070 0.250133 3 1 0 -0.870417 -1.296627 -1.294788 4 6 0 -1.409563 0.048008 0.272997 5 6 0 -0.931620 1.229815 -0.277031 6 1 0 -1.811504 0.078045 1.270475 7 1 0 -1.226544 2.167661 0.160212 8 1 0 -0.763015 1.280635 -1.336634 9 6 0 0.942616 -1.237524 0.237059 10 1 0 1.237478 -2.149099 -0.251444 11 1 0 0.793615 -1.343597 1.294880 12 6 0 1.409570 -0.031310 -0.271472 13 6 0 1.002069 1.177944 0.276032 14 1 0 1.814115 -0.024907 -1.268437 15 1 0 1.353245 2.095422 -0.163154 16 1 0 0.832942 1.242596 1.334804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848506 4.0567547 2.4759549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9442669742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998154 0.001602 -0.004428 0.060554 Ang= 6.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619116172 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000049381 0.000123475 0.000137233 2 1 0.000463624 -0.000021548 0.000538415 3 1 0.000896946 0.000308111 -0.001137366 4 6 0.001266529 -0.000063830 0.001047485 5 6 -0.000176237 -0.000543916 -0.001255690 6 1 -0.000533374 0.000061620 -0.000045331 7 1 0.000738267 -0.000272388 0.000125670 8 1 -0.000152925 0.000080807 0.000111052 9 6 -0.000266790 -0.000134405 -0.000327136 10 1 -0.000512427 -0.000062468 0.000697484 11 1 -0.000864818 -0.000316541 -0.000964914 12 6 -0.001439622 0.000306042 0.001118947 13 6 0.000564353 0.000396253 -0.000486995 14 1 0.000516094 -0.000082827 -0.000037262 15 1 -0.000451113 0.000212042 0.000184476 16 1 -0.000097889 0.000009574 0.000293934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439622 RMS 0.000574166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002696926 RMS 0.000734638 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17901 0.00099 0.00952 0.01515 0.01601 Eigenvalues --- 0.01780 0.01829 0.01892 0.02320 0.02808 Eigenvalues --- 0.03922 0.04371 0.05351 0.06145 0.06824 Eigenvalues --- 0.08197 0.08919 0.12189 0.12409 0.12925 Eigenvalues --- 0.12987 0.13722 0.15028 0.15873 0.17396 Eigenvalues --- 0.23952 0.25565 0.31688 0.34804 0.36547 Eigenvalues --- 0.36894 0.38863 0.39338 0.39924 0.40007 Eigenvalues --- 0.40345 0.40372 0.41787 0.48679 0.55220 Eigenvalues --- 0.65423 0.91061 Eigenvectors required to have negative eigenvalues: R4 R16 D22 R9 D2 1 0.26507 0.23872 -0.23852 0.23714 -0.23271 R3 R15 D32 D17 D27 1 -0.22043 -0.21851 0.18555 0.17988 -0.17066 RFO step: Lambda0=3.058695935D-05 Lambda=-1.64758050D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.05373607 RMS(Int)= 0.00207146 Iteration 2 RMS(Cart)= 0.00315634 RMS(Int)= 0.00082820 Iteration 3 RMS(Cart)= 0.00000656 RMS(Int)= 0.00082819 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 -0.00008 0.00000 0.00255 0.00306 2.03558 R2 2.02873 0.00040 0.00000 0.00321 0.00370 2.03242 R3 2.62602 0.00049 0.00000 -0.00577 -0.00577 2.62025 R4 3.80453 0.00134 0.00000 0.02201 0.02015 3.82468 R5 4.48677 0.00041 0.00000 0.07690 0.07727 4.56404 R6 4.72871 0.00044 0.00000 0.16699 0.16688 4.89559 R7 4.48671 0.00024 0.00000 0.07528 0.07552 4.56223 R8 4.72753 0.00055 0.00000 0.17192 0.17203 4.89955 R9 2.62368 0.00046 0.00000 0.01414 0.01414 2.63782 R10 2.03303 -0.00002 0.00000 0.00057 0.00057 2.03360 R11 2.03329 0.00009 0.00000 0.00111 0.00111 2.03441 R12 2.02982 0.00003 0.00000 0.00097 0.00097 2.03080 R13 2.03227 -0.00013 0.00000 0.00394 0.00455 2.03682 R14 2.02865 0.00038 0.00000 0.00364 0.00418 2.03283 R15 2.62638 -0.00044 0.00000 -0.00723 -0.00723 2.61915 R16 2.62401 -0.00030 0.00000 0.01266 0.01266 2.63667 R17 2.03322 -0.00005 0.00000 -0.00028 -0.00028 2.03295 R18 2.03352 -0.00001 0.00000 0.00010 0.00010 2.03363 R19 2.02983 0.00000 0.00000 0.00094 0.00094 2.03077 A1 1.98284 0.00091 0.00000 0.00999 0.00976 1.99260 A2 2.07004 -0.00128 0.00000 0.00645 0.00655 2.07659 A3 1.75439 -0.00024 0.00000 0.00518 0.00397 1.75836 A4 2.08715 -0.00014 0.00000 -0.03177 -0.03211 2.05504 A5 2.12614 -0.00043 0.00000 0.03645 0.03299 2.15912 A6 1.78736 0.00183 0.00000 -0.00800 -0.00777 1.77960 A7 1.61118 0.00091 0.00000 -0.04735 -0.04578 1.56541 A8 1.30510 0.00022 0.00000 -0.06247 -0.06384 1.24125 A9 2.10617 0.00270 0.00000 -0.00179 -0.00191 2.10426 A10 2.06177 -0.00118 0.00000 0.00131 0.00116 2.06293 A11 2.06253 -0.00135 0.00000 -0.00854 -0.00865 2.05388 A12 2.07898 -0.00066 0.00000 -0.01633 -0.01670 2.06228 A13 2.07729 0.00009 0.00000 -0.00694 -0.00731 2.06997 A14 1.98521 0.00024 0.00000 -0.00154 -0.00199 1.98323 A15 1.75444 -0.00008 0.00000 0.00564 0.00453 1.75897 A16 1.78904 0.00129 0.00000 -0.01522 -0.01521 1.77383 A17 2.12622 -0.00030 0.00000 0.03736 0.03399 2.16022 A18 1.61290 0.00042 0.00000 -0.05569 -0.05423 1.55867 A19 1.98439 0.00083 0.00000 0.00217 0.00209 1.98648 A20 2.06841 -0.00113 0.00000 0.01195 0.01216 2.08058 A21 2.08626 -0.00006 0.00000 -0.02627 -0.02665 2.05961 A22 1.30460 0.00015 0.00000 -0.06107 -0.06244 1.24216 A23 2.10941 0.00111 0.00000 -0.01610 -0.01628 2.09313 A24 2.06069 -0.00051 0.00000 0.00568 0.00547 2.06616 A25 2.06067 -0.00057 0.00000 -0.00006 -0.00024 2.06043 A26 2.07808 -0.00040 0.00000 -0.01183 -0.01239 2.06569 A27 2.07977 -0.00031 0.00000 -0.01807 -0.01863 2.06114 A28 1.98489 0.00037 0.00000 -0.00019 -0.00087 1.98401 D1 -1.46133 0.00058 0.00000 0.00423 0.00282 -1.45851 D2 2.23705 0.00188 0.00000 0.02829 0.02675 2.26380 D3 0.24718 0.00105 0.00000 0.09528 0.09506 0.34225 D4 3.08046 0.00066 0.00000 0.02643 0.02617 3.10663 D5 0.28811 0.00042 0.00000 0.05697 0.05675 0.34486 D6 -0.64535 0.00001 0.00000 0.00143 0.00123 -0.64412 D7 2.84548 -0.00023 0.00000 0.03197 0.03181 2.87729 D8 1.17029 0.00030 0.00000 0.02263 0.02369 1.19398 D9 -1.62206 0.00006 0.00000 0.05317 0.05426 -1.56780 D10 1.60663 0.00009 0.00000 -0.00512 -0.00579 1.60084 D11 -1.18572 -0.00015 0.00000 0.02542 0.02478 -1.16094 D12 1.09282 -0.00022 0.00000 -0.10071 -0.10075 0.99207 D13 -3.05093 -0.00100 0.00000 -0.09109 -0.09136 3.14090 D14 -3.04979 -0.00104 0.00000 -0.09463 -0.09496 3.13844 D15 -0.91035 -0.00182 0.00000 -0.08500 -0.08557 -0.99592 D16 -3.10284 -0.00078 0.00000 -0.00868 -0.00862 -3.11147 D17 0.61949 -0.00025 0.00000 0.03797 0.03780 0.65728 D18 -0.31064 -0.00051 0.00000 -0.03731 -0.03714 -0.34778 D19 -2.87150 0.00002 0.00000 0.00934 0.00928 -2.86222 D20 0.24764 0.00106 0.00000 0.09296 0.09315 0.34079 D21 -1.46128 0.00040 0.00000 0.00269 0.00180 -1.45948 D22 2.23929 0.00136 0.00000 0.01954 0.01831 2.25760 D23 1.16974 0.00011 0.00000 0.02422 0.02532 1.19506 D24 -1.62316 0.00012 0.00000 0.05773 0.05885 -1.56431 D25 1.60623 -0.00008 0.00000 -0.00434 -0.00490 1.60133 D26 -1.18668 -0.00007 0.00000 0.02917 0.02863 -1.15804 D27 3.08039 0.00038 0.00000 0.02622 0.02591 3.10631 D28 0.28749 0.00039 0.00000 0.05973 0.05944 0.34693 D29 -0.64671 0.00000 0.00000 0.00469 0.00441 -0.64230 D30 2.84357 0.00001 0.00000 0.03820 0.03794 2.88151 D31 -3.10280 -0.00044 0.00000 -0.00846 -0.00833 -3.11113 D32 0.61729 0.00009 0.00000 0.04791 0.04769 0.66499 D33 -0.30989 -0.00044 0.00000 -0.04085 -0.04063 -0.35053 D34 -2.87298 0.00009 0.00000 0.01551 0.01539 -2.85759 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.164368 0.001800 NO RMS Displacement 0.054973 0.001200 NO Predicted change in Energy=-7.750729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213172 0.124608 -0.031170 2 1 0 -0.105031 -0.411132 0.897062 3 1 0 0.118581 1.146877 0.009219 4 6 0 -0.049011 -0.560605 -1.225376 5 6 0 -0.222609 0.091246 -2.447429 6 1 0 -0.140925 -1.632739 -1.213229 7 1 0 -0.113387 -0.484619 -3.350444 8 1 0 0.114760 1.107269 -2.541009 9 6 0 -2.204019 0.489053 -0.026839 10 1 0 -2.310332 1.016924 0.906854 11 1 0 -2.536646 -0.533228 0.011783 12 6 0 -2.364057 1.181018 -1.217032 13 6 0 -2.188166 0.522210 -2.434322 14 1 0 -2.266637 2.252293 -1.202816 15 1 0 -2.290558 1.090429 -3.342473 16 1 0 -2.538516 -0.490345 -2.517008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077185 0.000000 3 H 1.075511 1.807113 0.000000 4 C 1.386576 2.128433 2.113719 0.000000 5 C 2.416508 3.384055 2.695531 1.395872 0.000000 6 H 2.119139 2.438635 3.047620 1.076136 2.121803 7 H 3.376195 4.248150 3.742047 2.127400 1.076561 8 H 2.715227 3.764862 2.550539 2.130614 1.074652 9 C 2.023934 2.463671 2.414228 2.679987 3.153330 10 H 2.464589 2.627317 2.592731 3.485481 4.057916 11 H 2.415186 2.590632 3.142130 2.778423 3.434015 12 C 2.673682 3.479588 2.769178 2.897026 2.699496 13 C 3.135893 4.038403 3.417921 2.685148 2.012291 14 H 3.180647 4.021922 2.894864 3.582006 3.224475 15 H 4.026546 5.000487 4.128072 3.497505 2.464930 16 H 3.459014 4.193327 4.015280 2.805509 2.388831 6 7 8 9 10 6 H 0.000000 7 H 2.426237 0.000000 8 H 3.055491 1.800372 0.000000 9 C 3.188397 4.045383 3.475626 0.000000 10 H 4.027629 5.020536 4.216278 1.077837 0.000000 11 H 2.906726 4.144769 4.029632 1.075728 1.804256 12 C 3.586023 3.520129 2.811208 1.385996 2.130893 13 C 3.213420 2.481469 2.378475 2.407763 3.379811 14 H 4.428570 4.091390 2.961907 2.120343 2.445149 15 H 4.070657 2.687175 2.535386 3.370841 4.250009 16 H 2.958605 2.564351 3.097227 2.696673 3.747900 11 12 13 14 15 11 H 0.000000 12 C 2.116226 0.000000 13 C 2.686785 1.395264 0.000000 14 H 3.050783 1.075789 2.125077 0.000000 15 H 3.734683 2.128640 1.076148 2.434879 0.000000 16 H 2.529155 2.124577 1.074639 3.053372 1.800478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882292 -1.268188 -0.272353 2 1 0 -1.144795 -2.218918 0.160697 3 1 0 -0.730256 -1.296084 -1.336699 4 6 0 -1.416802 -0.110939 0.273237 5 6 0 -1.066565 1.140996 -0.235144 6 1 0 -1.801771 -0.152869 1.277283 7 1 0 -1.482588 2.015114 0.235841 8 1 0 -0.932170 1.246127 -1.296164 9 6 0 1.062095 -1.129468 0.272095 10 1 0 1.456812 -2.035977 -0.157059 11 1 0 0.916663 -1.180311 1.336733 12 6 0 1.420045 0.091145 -0.278327 13 6 0 0.884849 1.271527 0.238418 14 1 0 1.801646 0.106391 -1.284046 15 1 0 1.157864 2.202938 -0.226373 16 1 0 0.750610 1.343151 1.302231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989316 4.0092277 2.4635672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5127334731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998730 -0.000814 -0.001136 -0.050372 Ang= -5.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.618858983 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.004747190 -0.000389575 0.000048150 2 1 -0.000697348 0.000829697 -0.000547301 3 1 -0.002557704 -0.000053793 0.001912425 4 6 -0.004810697 -0.000732151 -0.002953296 5 6 0.000206771 0.001636669 0.003362390 6 1 0.000723073 -0.000114237 0.000274608 7 1 -0.002179175 0.000784815 -0.000475854 8 1 0.000482123 -0.000078526 0.000085190 9 6 -0.004245894 0.000569994 0.001923551 10 1 0.000958582 -0.000608382 -0.001092309 11 1 0.002559879 0.000151524 0.001151290 12 6 0.005534876 -0.000302185 -0.003209388 13 6 -0.001590559 -0.001085694 0.000479752 14 1 -0.000659298 0.000183527 0.000210529 15 1 0.001149511 -0.000546624 -0.000608921 16 1 0.000378671 -0.000245060 -0.000560815 ------------------------------------------------------------------- Cartesian Forces: Max 0.005534876 RMS 0.001868964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008737384 RMS 0.002363682 Search for a saddle point. Step number 12 out of a maximum of 91 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17928 0.00700 0.00951 0.01371 0.01518 Eigenvalues --- 0.01765 0.01858 0.02126 0.02375 0.02794 Eigenvalues --- 0.03876 0.04400 0.05331 0.06043 0.06769 Eigenvalues --- 0.08234 0.09005 0.12170 0.12551 0.12906 Eigenvalues --- 0.12970 0.13653 0.15042 0.15836 0.17423 Eigenvalues --- 0.24279 0.26576 0.31439 0.34842 0.36553 Eigenvalues --- 0.36861 0.38919 0.39341 0.39928 0.40007 Eigenvalues --- 0.40367 0.40411 0.43126 0.48672 0.55509 Eigenvalues --- 0.65832 0.91531 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 R3 1 -0.27040 -0.24196 -0.24025 0.22244 0.21960 R15 D2 D32 D17 D27 1 0.21750 0.21260 -0.19691 -0.18524 0.17004 RFO step: Lambda0=3.821207271D-04 Lambda=-1.30508474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02564284 RMS(Int)= 0.00044981 Iteration 2 RMS(Cart)= 0.00055503 RMS(Int)= 0.00020458 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00020458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03558 0.00036 0.00000 -0.00215 -0.00207 2.03352 R2 2.03242 -0.00110 0.00000 -0.00238 -0.00229 2.03013 R3 2.62025 -0.00165 0.00000 0.00538 0.00538 2.62563 R4 3.82468 -0.00320 0.00000 -0.00560 -0.00601 3.81867 R5 4.56404 -0.00102 0.00000 -0.03945 -0.03933 4.52471 R6 4.89559 -0.00012 0.00000 -0.07687 -0.07693 4.81866 R7 4.56223 -0.00038 0.00000 -0.03672 -0.03664 4.52559 R8 4.89955 -0.00056 0.00000 -0.08079 -0.08077 4.81878 R9 2.63782 -0.00132 0.00000 -0.01199 -0.01199 2.62583 R10 2.03360 0.00006 0.00000 -0.00057 -0.00057 2.03303 R11 2.03441 -0.00024 0.00000 -0.00096 -0.00096 2.03344 R12 2.03080 0.00007 0.00000 -0.00062 -0.00062 2.03018 R13 2.03682 0.00052 0.00000 -0.00362 -0.00348 2.03334 R14 2.03283 -0.00115 0.00000 -0.00293 -0.00282 2.03001 R15 2.61915 0.00162 0.00000 0.00659 0.00659 2.62574 R16 2.63667 0.00148 0.00000 -0.01063 -0.01063 2.62604 R17 2.03295 0.00013 0.00000 0.00017 0.00017 2.03312 R18 2.03363 0.00012 0.00000 -0.00011 -0.00011 2.03352 R19 2.03077 0.00015 0.00000 -0.00062 -0.00062 2.03015 A1 1.99260 -0.00261 0.00000 -0.00771 -0.00784 1.98475 A2 2.07659 0.00425 0.00000 -0.00013 -0.00017 2.07642 A3 1.75836 0.00089 0.00000 -0.00159 -0.00183 1.75653 A4 2.05504 0.00081 0.00000 0.02056 0.02043 2.07547 A5 2.15912 0.00143 0.00000 -0.01548 -0.01616 2.14297 A6 1.77960 -0.00683 0.00000 -0.00271 -0.00263 1.77696 A7 1.56541 -0.00456 0.00000 0.01232 0.01269 1.57810 A8 1.24125 -0.00073 0.00000 0.03110 0.03083 1.27209 A9 2.10426 -0.00874 0.00000 -0.00305 -0.00310 2.10116 A10 2.06293 0.00354 0.00000 -0.00033 -0.00039 2.06253 A11 2.05388 0.00450 0.00000 0.00970 0.00966 2.06353 A12 2.06228 0.00233 0.00000 0.01635 0.01605 2.07833 A13 2.06997 -0.00084 0.00000 0.00472 0.00443 2.07440 A14 1.98323 -0.00045 0.00000 0.00298 0.00263 1.98586 A15 1.75897 0.00030 0.00000 -0.00225 -0.00246 1.75651 A16 1.77383 -0.00489 0.00000 0.00413 0.00409 1.77792 A17 2.16022 0.00099 0.00000 -0.01718 -0.01782 2.14240 A18 1.55867 -0.00269 0.00000 0.02045 0.02076 1.57943 A19 1.98648 -0.00222 0.00000 -0.00059 -0.00065 1.98583 A20 2.08058 0.00378 0.00000 -0.00445 -0.00442 2.07615 A21 2.05961 0.00028 0.00000 0.01490 0.01478 2.07439 A22 1.24216 -0.00049 0.00000 0.03032 0.03005 1.27222 A23 2.09313 -0.00299 0.00000 0.00980 0.00971 2.10283 A24 2.06616 0.00117 0.00000 -0.00362 -0.00373 2.06244 A25 2.06043 0.00165 0.00000 0.00215 0.00206 2.06249 A26 2.06569 0.00133 0.00000 0.01223 0.01179 2.07748 A27 2.06114 0.00064 0.00000 0.01474 0.01430 2.07544 A28 1.98401 -0.00085 0.00000 0.00257 0.00205 1.98607 D1 -1.45851 -0.00143 0.00000 0.00222 0.00186 -1.45665 D2 2.26380 -0.00685 0.00000 -0.01815 -0.01850 2.24529 D3 0.34225 -0.00213 0.00000 -0.04208 -0.04211 0.30013 D4 3.10663 -0.00260 0.00000 -0.00292 -0.00298 3.10365 D5 0.34486 -0.00158 0.00000 -0.02354 -0.02358 0.32127 D6 -0.64412 0.00069 0.00000 0.01638 0.01639 -0.62773 D7 2.87729 0.00171 0.00000 -0.00424 -0.00421 2.87308 D8 1.19398 -0.00095 0.00000 0.00088 0.00106 1.19504 D9 -1.56780 0.00007 0.00000 -0.01975 -0.01954 -1.58734 D10 1.60084 -0.00030 0.00000 0.01450 0.01433 1.61516 D11 -1.16094 0.00072 0.00000 -0.00612 -0.00627 -1.16721 D12 0.99207 -0.00021 0.00000 0.03941 0.03942 1.03149 D13 3.14090 0.00222 0.00000 0.03525 0.03519 -3.10709 D14 3.13844 0.00225 0.00000 0.03769 0.03760 -3.10714 D15 -0.99592 0.00468 0.00000 0.03353 0.03338 -0.96254 D16 -3.11147 0.00245 0.00000 0.01051 0.01056 -3.10091 D17 0.65728 0.00087 0.00000 -0.03062 -0.03073 0.62656 D18 -0.34778 0.00126 0.00000 0.02893 0.02905 -0.31873 D19 -2.86222 -0.00032 0.00000 -0.01219 -0.01224 -2.87446 D20 0.34079 -0.00223 0.00000 -0.04049 -0.04034 0.30045 D21 -1.45948 -0.00079 0.00000 0.00322 0.00311 -1.45637 D22 2.25760 -0.00507 0.00000 -0.01128 -0.01151 2.24609 D23 1.19506 -0.00029 0.00000 -0.00044 -0.00023 1.19483 D24 -1.56431 -0.00018 0.00000 -0.02489 -0.02466 -1.58897 D25 1.60133 0.00033 0.00000 0.01389 0.01375 1.61508 D26 -1.15804 0.00044 0.00000 -0.01055 -0.01068 -1.16872 D27 3.10631 -0.00161 0.00000 -0.00229 -0.00236 3.10395 D28 0.34693 -0.00150 0.00000 -0.02674 -0.02678 0.32015 D29 -0.64230 0.00082 0.00000 0.01478 0.01474 -0.62757 D30 2.88151 0.00094 0.00000 -0.00966 -0.00969 2.87182 D31 -3.11113 0.00120 0.00000 0.01016 0.01025 -3.10089 D32 0.66499 -0.00033 0.00000 -0.03906 -0.03922 0.62577 D33 -0.35053 0.00099 0.00000 0.03328 0.03343 -0.31710 D34 -2.85759 -0.00054 0.00000 -0.01595 -0.01603 -2.87363 Item Value Threshold Converged? Maximum Force 0.008737 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.082339 0.001800 NO RMS Displacement 0.025520 0.001200 NO Predicted change in Energy=-4.840492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.213635 0.109793 -0.028059 2 1 0 -0.119033 -0.440457 0.891858 3 1 0 0.114327 1.130326 0.043165 4 6 0 -0.058542 -0.563110 -1.233729 5 6 0 -0.219045 0.108781 -2.439380 6 1 0 -0.149414 -1.635097 -1.232507 7 1 0 -0.131457 -0.441047 -3.360199 8 1 0 0.107947 1.129582 -2.511555 9 6 0 -2.195804 0.502785 -0.025663 10 1 0 -2.288152 1.053026 0.894376 11 1 0 -2.523098 -0.517912 0.045347 12 6 0 -2.355141 1.175734 -1.230825 13 6 0 -2.198497 0.505968 -2.438291 14 1 0 -2.266235 2.247934 -1.229447 15 1 0 -2.289839 1.058111 -3.357402 16 1 0 -2.524109 -0.515159 -2.511917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076091 0.000000 3 H 1.074300 1.800583 0.000000 4 C 1.389421 2.129982 2.127926 0.000000 5 C 2.411328 3.377694 2.705129 1.389530 0.000000 6 H 2.121193 2.437419 3.056872 1.075833 2.121909 7 H 3.378363 4.252075 3.756662 2.131218 1.076052 8 H 2.703911 3.754965 2.554728 2.127384 1.074323 9 C 2.020753 2.458563 2.394839 2.676461 3.144654 10 H 2.458495 2.633549 2.549989 3.480214 4.035683 11 H 2.394373 2.549923 3.110097 2.777069 3.446052 12 C 2.677485 3.481098 2.779099 2.880617 2.676174 13 C 3.147356 4.038537 3.449145 2.678302 2.018908 14 H 3.198147 4.042012 2.921586 3.574338 3.198578 15 H 4.036639 5.001432 4.165223 3.480952 2.456050 16 H 3.449407 4.168412 4.024601 2.777604 2.389118 6 7 8 9 10 6 H 0.000000 7 H 2.439908 0.000000 8 H 3.057065 1.801218 0.000000 9 C 3.196048 4.033792 3.446709 0.000000 10 H 4.040277 4.998500 4.165035 1.075995 0.000000 11 H 2.918114 4.162163 4.021739 1.074237 1.801082 12 C 3.572955 3.477497 2.776545 1.389484 2.129795 13 C 3.199503 2.453448 2.390386 2.412631 3.378458 14 H 4.422541 4.040792 2.920831 2.121226 2.436988 15 H 4.043509 2.627946 2.543609 3.379011 4.251781 16 H 2.920673 2.539658 3.103691 2.706558 3.757355 11 12 13 14 15 11 H 0.000000 12 C 2.127266 0.000000 13 C 2.705948 1.389639 0.000000 14 H 3.056302 1.075880 2.121399 0.000000 15 H 3.757254 2.130828 1.076090 2.438119 0.000000 16 H 2.557266 2.128113 1.074311 3.057108 1.801362 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.993869 -1.192450 -0.258073 2 1 0 -1.331646 -2.108033 0.195344 3 1 0 -0.841948 -1.266029 -1.319028 4 6 0 -1.413294 0.018772 0.278130 5 6 0 -0.959393 1.218630 -0.255826 6 1 0 -1.801740 0.022824 1.281380 7 1 0 -1.267736 2.143559 0.199497 8 1 0 -0.804695 1.288426 -1.316658 9 6 0 0.959681 -1.218979 0.258049 10 1 0 1.272493 -2.143184 -0.195558 11 1 0 0.805315 -1.287615 1.318919 12 6 0 1.412993 -0.019604 -0.277369 13 6 0 0.993572 1.193413 0.255333 14 1 0 1.803266 -0.026278 -1.279947 15 1 0 1.329239 2.108215 -0.201213 16 1 0 0.839308 1.269424 1.315791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911058 4.0332232 2.4717999 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7530172753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999073 0.000745 0.000095 0.043033 Ang= 4.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619317151 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000199466 -0.000311634 0.000274986 2 1 -0.000194294 -0.000024345 -0.000012555 3 1 -0.000177867 0.000041805 -0.000178335 4 6 -0.000563025 0.000464991 -0.000152799 5 6 0.000127408 0.000070589 -0.000280641 6 1 0.000181422 -0.000010463 -0.000057036 7 1 0.000150462 -0.000081611 0.000105790 8 1 0.000107268 -0.000078244 0.000041949 9 6 -0.000252283 0.000261743 -0.000021964 10 1 0.000141920 0.000000647 0.000051600 11 1 0.000166479 -0.000073562 -0.000024007 12 6 0.000400474 -0.000263741 -0.000134139 13 6 0.000049450 -0.000113064 0.000210952 14 1 -0.000132961 -0.000005042 -0.000015768 15 1 -0.000007561 0.000016396 0.000094981 16 1 -0.000196359 0.000105535 0.000096985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563025 RMS 0.000185523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528244 RMS 0.000156534 Search for a saddle point. Step number 13 out of a maximum of 91 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 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15802 0.00692 0.00951 0.01297 0.01423 Eigenvalues --- 0.01595 0.01773 0.02089 0.02384 0.02803 Eigenvalues --- 0.03913 0.04422 0.05428 0.06122 0.06835 Eigenvalues --- 0.08244 0.09222 0.12198 0.12698 0.12902 Eigenvalues --- 0.12955 0.13742 0.15140 0.15914 0.17750 Eigenvalues --- 0.24345 0.26778 0.31584 0.34823 0.36696 Eigenvalues --- 0.36898 0.38985 0.39345 0.39930 0.40008 Eigenvalues --- 0.40368 0.40428 0.44403 0.48682 0.55943 Eigenvalues --- 0.66412 0.91881 Eigenvectors required to have negative eigenvalues: R4 R9 R16 D22 R15 1 0.25874 0.24312 0.24126 -0.22585 -0.21697 R3 D32 D2 D33 D17 1 -0.21598 0.21103 -0.20190 -0.19695 0.18240 RFO step: Lambda0=4.839838072D-09 Lambda=-1.78131380D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00358927 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03352 0.00003 0.00000 -0.00035 -0.00035 2.03317 R2 2.03013 -0.00001 0.00000 -0.00043 -0.00043 2.02971 R3 2.62563 0.00012 0.00000 -0.00022 -0.00022 2.62540 R4 3.81867 0.00004 0.00000 -0.00001 -0.00002 3.81865 R5 4.52471 0.00008 0.00000 -0.00687 -0.00687 4.51784 R6 4.81866 -0.00015 0.00000 -0.01199 -0.01199 4.80667 R7 4.52559 -0.00004 0.00000 -0.00785 -0.00785 4.51774 R8 4.81878 -0.00008 0.00000 -0.01165 -0.01165 4.80713 R9 2.62583 0.00003 0.00000 -0.00063 -0.00063 2.62520 R10 2.03303 0.00000 0.00000 0.00015 0.00015 2.03318 R11 2.03344 -0.00004 0.00000 -0.00018 -0.00018 2.03326 R12 2.03018 -0.00004 0.00000 -0.00017 -0.00017 2.03000 R13 2.03334 -0.00001 0.00000 0.00006 0.00006 2.03340 R14 2.03001 0.00002 0.00000 -0.00022 -0.00021 2.02980 R15 2.62574 -0.00036 0.00000 -0.00055 -0.00055 2.62520 R16 2.62604 -0.00037 0.00000 -0.00107 -0.00107 2.62497 R17 2.03312 -0.00002 0.00000 -0.00007 -0.00007 2.03305 R18 2.03352 -0.00007 0.00000 -0.00034 -0.00034 2.03317 R19 2.03015 -0.00005 0.00000 -0.00015 -0.00015 2.03001 A1 1.98475 0.00010 0.00000 0.00303 0.00303 1.98778 A2 2.07642 0.00010 0.00000 -0.00045 -0.00045 2.07597 A3 1.75653 -0.00013 0.00000 -0.00030 -0.00030 1.75623 A4 2.07547 -0.00025 0.00000 -0.00065 -0.00065 2.07481 A5 2.14297 -0.00004 0.00000 -0.00382 -0.00382 2.13915 A6 1.77696 0.00024 0.00000 0.00127 0.00127 1.77823 A7 1.57810 0.00028 0.00000 0.00303 0.00303 1.58113 A8 1.27209 0.00002 0.00000 0.00487 0.00487 1.27696 A9 2.10116 0.00053 0.00000 0.00426 0.00425 2.10541 A10 2.06253 -0.00017 0.00000 -0.00033 -0.00035 2.06219 A11 2.06353 -0.00026 0.00000 -0.00128 -0.00129 2.06224 A12 2.07833 -0.00021 0.00000 -0.00191 -0.00191 2.07642 A13 2.07440 -0.00006 0.00000 -0.00015 -0.00015 2.07425 A14 1.98586 0.00011 0.00000 0.00187 0.00187 1.98773 A15 1.75651 -0.00004 0.00000 -0.00052 -0.00052 1.75600 A16 1.77792 -0.00004 0.00000 -0.00104 -0.00104 1.77688 A17 2.14240 0.00002 0.00000 -0.00322 -0.00323 2.13917 A18 1.57943 -0.00001 0.00000 -0.00001 0.00000 1.57943 A19 1.98583 0.00003 0.00000 0.00080 0.00079 1.98662 A20 2.07615 0.00015 0.00000 0.00039 0.00039 2.07654 A21 2.07439 -0.00014 0.00000 0.00189 0.00188 2.07627 A22 1.27222 -0.00001 0.00000 0.00507 0.00507 1.27729 A23 2.10283 -0.00032 0.00000 0.00064 0.00063 2.10347 A24 2.06244 0.00015 0.00000 0.00018 0.00017 2.06261 A25 2.06249 0.00018 0.00000 0.00111 0.00110 2.06359 A26 2.07748 -0.00004 0.00000 -0.00012 -0.00012 2.07736 A27 2.07544 -0.00022 0.00000 -0.00213 -0.00213 2.07331 A28 1.98607 0.00011 0.00000 0.00148 0.00148 1.98755 D1 -1.45665 0.00016 0.00000 0.00127 0.00128 -1.45536 D2 2.24529 0.00021 0.00000 -0.00196 -0.00196 2.24334 D3 0.30013 0.00005 0.00000 -0.00256 -0.00256 0.29757 D4 3.10365 0.00025 0.00000 0.00010 0.00010 3.10375 D5 0.32127 -0.00001 0.00000 -0.00777 -0.00778 0.31350 D6 -0.62773 0.00019 0.00000 0.00460 0.00461 -0.62312 D7 2.87308 -0.00006 0.00000 -0.00327 -0.00327 2.86981 D8 1.19504 0.00020 0.00000 -0.00018 -0.00018 1.19486 D9 -1.58734 -0.00005 0.00000 -0.00806 -0.00806 -1.59540 D10 1.61516 0.00023 0.00000 0.00179 0.00178 1.61695 D11 -1.16721 -0.00002 0.00000 -0.00609 -0.00609 -1.17331 D12 1.03149 0.00002 0.00000 0.00553 0.00553 1.03703 D13 -3.10709 0.00015 0.00000 0.00539 0.00539 -3.10171 D14 -3.10714 0.00017 0.00000 0.00539 0.00539 -3.10175 D15 -0.96254 0.00030 0.00000 0.00525 0.00524 -0.95730 D16 -3.10091 -0.00028 0.00000 -0.00310 -0.00310 -3.10401 D17 0.62656 -0.00001 0.00000 -0.00337 -0.00337 0.62318 D18 -0.31873 0.00000 0.00000 0.00497 0.00497 -0.31377 D19 -2.87446 0.00026 0.00000 0.00470 0.00470 -2.86976 D20 0.30045 0.00006 0.00000 -0.00326 -0.00326 0.29719 D21 -1.45637 0.00006 0.00000 0.00113 0.00113 -1.45524 D22 2.24609 -0.00005 0.00000 -0.00428 -0.00429 2.24180 D23 1.19483 0.00011 0.00000 0.00026 0.00026 1.19509 D24 -1.58897 0.00000 0.00000 -0.00595 -0.00595 -1.59492 D25 1.61508 0.00013 0.00000 0.00185 0.00185 1.61693 D26 -1.16872 0.00002 0.00000 -0.00436 -0.00436 -1.17308 D27 3.10395 0.00009 0.00000 -0.00090 -0.00090 3.10305 D28 0.32015 -0.00001 0.00000 -0.00711 -0.00711 0.31304 D29 -0.62757 0.00016 0.00000 0.00496 0.00496 -0.62260 D30 2.87182 0.00006 0.00000 -0.00124 -0.00124 2.87057 D31 -3.10089 -0.00008 0.00000 -0.00263 -0.00264 -3.10352 D32 0.62577 0.00014 0.00000 -0.00171 -0.00171 0.62406 D33 -0.31710 0.00002 0.00000 0.00339 0.00339 -0.31371 D34 -2.87363 0.00024 0.00000 0.00431 0.00432 -2.86931 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.013420 0.001800 NO RMS Displacement 0.003587 0.001200 NO Predicted change in Energy=-8.912061D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215458 0.107654 -0.027941 2 1 0 -0.122766 -0.446097 0.889850 3 1 0 0.110182 1.128558 0.045190 4 6 0 -0.059785 -0.561400 -1.235541 5 6 0 -0.216447 0.109609 -2.441803 6 1 0 -0.145026 -1.633930 -1.236371 7 1 0 -0.124355 -0.442187 -3.360890 8 1 0 0.109411 1.130748 -2.512954 9 6 0 -2.196723 0.505127 -0.024773 10 1 0 -2.286608 1.057103 0.894508 11 1 0 -2.522184 -0.515870 0.048585 12 6 0 -2.353945 1.176267 -1.230889 13 6 0 -2.199433 0.504917 -2.437099 14 1 0 -2.267677 2.248645 -1.230569 15 1 0 -2.291643 1.055803 -3.356665 16 1 0 -2.527269 -0.515687 -2.506866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 H 1.074074 1.802013 0.000000 4 C 1.389304 2.129448 2.127233 0.000000 5 C 2.413863 3.378978 2.707412 1.389195 0.000000 6 H 2.120939 2.435623 3.055957 1.075912 2.120871 7 H 3.379227 4.250742 3.758142 2.129669 1.075956 8 H 2.706945 3.757582 2.558145 2.126917 1.074231 9 C 2.020744 2.458182 2.390685 2.677675 3.149597 10 H 2.458054 2.634738 2.543826 3.480718 4.039094 11 H 2.390737 2.543581 3.103789 2.777491 3.451040 12 C 2.676218 3.479620 2.775352 2.877964 2.678240 13 C 3.146112 4.035537 3.447464 2.675605 2.022010 14 H 3.200275 4.044558 2.921707 3.573676 3.201579 15 H 4.036080 4.999262 4.164935 3.477888 2.457376 16 H 3.446462 4.162230 4.021528 2.776118 2.394813 6 7 8 9 10 6 H 0.000000 7 H 2.436034 0.000000 8 H 3.055790 1.802157 0.000000 9 C 3.202030 4.040024 3.449739 0.000000 10 H 4.045823 5.003161 4.166188 1.076027 0.000000 11 H 2.924389 4.168876 4.024690 1.074124 1.801479 12 C 3.574432 3.482437 2.777389 1.389195 2.129799 13 C 3.199532 2.460964 2.393361 2.412328 3.378182 14 H 4.424937 4.046316 2.923141 2.121045 2.436407 15 H 4.042064 2.634602 2.546081 3.378426 4.251176 16 H 2.922278 2.551226 3.108515 2.704091 3.755121 11 12 13 14 15 11 H 0.000000 12 C 2.128071 0.000000 13 C 2.706437 1.389075 0.000000 14 H 3.056722 1.075842 2.121546 0.000000 15 H 3.757530 2.130099 1.075909 2.437977 0.000000 16 H 2.555456 2.126233 1.074234 3.055790 1.802015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955496 -1.223192 -0.256016 2 1 0 -1.264361 -2.147027 0.200824 3 1 0 -0.798888 -1.293256 -1.316299 4 6 0 -1.411613 -0.024045 0.277060 5 6 0 -0.999282 1.190273 -0.257053 6 1 0 -1.805493 -0.030765 1.278260 7 1 0 -1.341397 2.103016 0.198513 8 1 0 -0.845487 1.264464 -1.317625 9 6 0 0.999010 -1.189548 0.256017 10 1 0 1.339226 -2.102520 -0.200678 11 1 0 0.844963 -1.265951 1.316288 12 6 0 1.411905 0.024635 -0.277967 13 6 0 0.955850 1.222393 0.257681 14 1 0 1.804786 0.031846 -1.279480 15 1 0 1.262992 2.147971 -0.196795 16 1 0 0.801410 1.289133 1.318658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893381 4.0328883 2.4707297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7392353246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 -0.000232 -0.000008 -0.015628 Ang= -1.79 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619318501 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000071743 0.000087343 -0.000316820 2 1 -0.000010842 0.000089930 0.000106426 3 1 0.000167633 0.000046691 0.000092044 4 6 0.000316788 -0.000328656 0.000035367 5 6 -0.000098827 0.000043209 0.000600221 6 1 -0.000074358 0.000021312 -0.000000996 7 1 -0.000148096 0.000090236 -0.000059020 8 1 -0.000055519 0.000000705 -0.000124145 9 6 0.000265225 -0.000032957 0.000048386 10 1 0.000031843 -0.000059779 0.000008002 11 1 -0.000191517 -0.000010012 -0.000092728 12 6 -0.000266117 0.000070396 -0.000023648 13 6 -0.000039691 0.000045817 -0.000017542 14 1 0.000090138 -0.000011542 -0.000036924 15 1 -0.000076028 -0.000017176 -0.000045215 16 1 0.000161111 -0.000035516 -0.000173409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600221 RMS 0.000150702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733298 RMS 0.000159768 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16318 0.00368 0.00953 0.01271 0.01468 Eigenvalues --- 0.01618 0.01811 0.02085 0.02789 0.02890 Eigenvalues --- 0.03925 0.04326 0.05523 0.06151 0.06896 Eigenvalues --- 0.08345 0.09420 0.12217 0.12771 0.12942 Eigenvalues --- 0.13116 0.13816 0.15177 0.15967 0.18188 Eigenvalues --- 0.24787 0.27872 0.31609 0.34898 0.36747 Eigenvalues --- 0.36915 0.39026 0.39360 0.39930 0.40010 Eigenvalues --- 0.40369 0.40448 0.45409 0.48689 0.56260 Eigenvalues --- 0.67375 0.92263 Eigenvectors required to have negative eigenvalues: R4 R9 R16 D22 R3 1 -0.27093 -0.24518 -0.24497 0.22909 0.21905 R15 D2 D32 D33 D27 1 0.21847 0.20580 -0.19887 0.19324 0.17560 RFO step: Lambda0=2.606538108D-08 Lambda=-8.37947197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00172025 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00001 0.00000 0.00022 0.00022 2.03338 R2 2.02971 0.00005 0.00000 0.00024 0.00024 2.02994 R3 2.62540 -0.00032 0.00000 -0.00017 -0.00017 2.62524 R4 3.81865 -0.00011 0.00000 -0.00060 -0.00060 3.81806 R5 4.51784 -0.00004 0.00000 0.00183 0.00183 4.51967 R6 4.80667 0.00009 0.00000 0.00152 0.00152 4.80819 R7 4.51774 0.00008 0.00000 0.00196 0.00196 4.51970 R8 4.80713 0.00000 0.00000 0.00123 0.00123 4.80837 R9 2.62520 -0.00026 0.00000 0.00007 0.00007 2.62527 R10 2.03318 -0.00002 0.00000 -0.00014 -0.00014 2.03304 R11 2.03326 -0.00001 0.00000 0.00006 0.00006 2.03332 R12 2.03000 -0.00001 0.00000 0.00000 0.00000 2.03000 R13 2.03340 0.00003 0.00000 -0.00009 -0.00009 2.03331 R14 2.02980 0.00003 0.00000 0.00011 0.00011 2.02991 R15 2.62520 0.00030 0.00000 0.00011 0.00011 2.62531 R16 2.62497 0.00021 0.00000 0.00033 0.00033 2.62530 R17 2.03305 0.00000 0.00000 0.00003 0.00003 2.03308 R18 2.03317 0.00004 0.00000 0.00017 0.00017 2.03335 R19 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02998 A1 1.98778 -0.00009 0.00000 -0.00117 -0.00117 1.98661 A2 2.07597 0.00007 0.00000 0.00121 0.00121 2.07718 A3 1.75623 0.00006 0.00000 -0.00119 -0.00119 1.75504 A4 2.07481 0.00010 0.00000 0.00009 0.00009 2.07490 A5 2.13915 0.00010 0.00000 0.00122 0.00122 2.14037 A6 1.77823 -0.00028 0.00000 -0.00047 -0.00047 1.77775 A7 1.58113 -0.00029 0.00000 -0.00097 -0.00097 1.58017 A8 1.27696 -0.00008 0.00000 -0.00137 -0.00137 1.27559 A9 2.10541 -0.00073 0.00000 -0.00235 -0.00235 2.10306 A10 2.06219 0.00032 0.00000 0.00092 0.00092 2.06311 A11 2.06224 0.00032 0.00000 0.00075 0.00075 2.06299 A12 2.07642 0.00014 0.00000 0.00086 0.00086 2.07728 A13 2.07425 0.00015 0.00000 0.00083 0.00083 2.07508 A14 1.98773 -0.00015 0.00000 -0.00124 -0.00124 1.98649 A15 1.75600 -0.00005 0.00000 -0.00061 -0.00062 1.75538 A16 1.77688 0.00009 0.00000 0.00141 0.00141 1.77829 A17 2.13917 0.00002 0.00000 0.00121 0.00121 2.14037 A18 1.57943 0.00009 0.00000 0.00141 0.00141 1.58084 A19 1.98662 -0.00001 0.00000 0.00050 0.00050 1.98712 A20 2.07654 0.00000 0.00000 0.00022 0.00022 2.07676 A21 2.07627 -0.00003 0.00000 -0.00193 -0.00193 2.07434 A22 1.27729 -0.00004 0.00000 -0.00187 -0.00187 1.27542 A23 2.10347 0.00033 0.00000 0.00032 0.00032 2.10379 A24 2.06261 -0.00010 0.00000 0.00019 0.00019 2.06280 A25 2.06359 -0.00023 0.00000 -0.00099 -0.00099 2.06260 A26 2.07736 -0.00008 0.00000 -0.00052 -0.00052 2.07684 A27 2.07331 0.00031 0.00000 0.00201 0.00201 2.07531 A28 1.98755 -0.00015 0.00000 -0.00095 -0.00095 1.98660 D1 -1.45536 -0.00007 0.00000 0.00113 0.00113 -1.45423 D2 2.24334 -0.00023 0.00000 0.00052 0.00052 2.24386 D3 0.29757 0.00001 0.00000 0.00082 0.00082 0.29839 D4 3.10375 -0.00026 0.00000 -0.00185 -0.00185 3.10190 D5 0.31350 -0.00004 0.00000 0.00013 0.00013 0.31362 D6 -0.62312 -0.00013 0.00000 -0.00199 -0.00199 -0.62511 D7 2.86981 0.00008 0.00000 -0.00001 -0.00001 2.86980 D8 1.19486 -0.00017 0.00000 -0.00060 -0.00060 1.19426 D9 -1.59540 0.00004 0.00000 0.00138 0.00138 -1.59402 D10 1.61695 -0.00017 0.00000 -0.00114 -0.00114 1.61581 D11 -1.17331 0.00004 0.00000 0.00084 0.00084 -1.17247 D12 1.03703 -0.00007 0.00000 -0.00156 -0.00156 1.03546 D13 -3.10171 -0.00005 0.00000 -0.00105 -0.00105 -3.10276 D14 -3.10175 -0.00007 0.00000 -0.00087 -0.00087 -3.10262 D15 -0.95730 -0.00006 0.00000 -0.00036 -0.00036 -0.95766 D16 -3.10401 0.00025 0.00000 0.00090 0.00090 -3.10311 D17 0.62318 0.00006 0.00000 0.00048 0.00048 0.62366 D18 -0.31377 0.00004 0.00000 -0.00104 -0.00104 -0.31481 D19 -2.86976 -0.00015 0.00000 -0.00147 -0.00147 -2.87122 D20 0.29719 0.00000 0.00000 0.00143 0.00143 0.29862 D21 -1.45524 0.00005 0.00000 0.00074 0.00074 -1.45450 D22 2.24180 0.00012 0.00000 0.00275 0.00275 2.24455 D23 1.19509 -0.00004 0.00000 -0.00116 -0.00116 1.19393 D24 -1.59492 0.00000 0.00000 0.00055 0.00055 -1.59437 D25 1.61693 -0.00004 0.00000 -0.00135 -0.00135 1.61558 D26 -1.17308 0.00000 0.00000 0.00036 0.00036 -1.17272 D27 3.10305 -0.00004 0.00000 -0.00089 -0.00089 3.10216 D28 0.31304 0.00000 0.00000 0.00082 0.00082 0.31387 D29 -0.62260 -0.00012 0.00000 -0.00297 -0.00296 -0.62557 D30 2.87057 -0.00007 0.00000 -0.00126 -0.00125 2.86932 D31 -3.10352 -0.00003 0.00000 0.00037 0.00037 -3.10315 D32 0.62406 -0.00012 0.00000 -0.00030 -0.00030 0.62376 D33 -0.31371 -0.00004 0.00000 -0.00110 -0.00110 -0.31481 D34 -2.86931 -0.00014 0.00000 -0.00178 -0.00178 -2.87109 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.005809 0.001800 NO RMS Displacement 0.001721 0.001200 NO Predicted change in Energy=-4.176829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214542 0.107462 -0.027687 2 1 0 -0.123134 -0.444736 0.891303 3 1 0 0.112651 1.128038 0.044953 4 6 0 -0.059460 -0.562632 -1.234684 5 6 0 -0.217602 0.110013 -2.439886 6 1 0 -0.146164 -1.634969 -1.235772 7 1 0 -0.127429 -0.439921 -3.360315 8 1 0 0.108124 1.131196 -2.510993 9 6 0 -2.195455 0.505090 -0.025118 10 1 0 -2.284888 1.057063 0.894154 11 1 0 -2.522463 -0.515529 0.047444 12 6 0 -2.354300 1.175761 -1.231349 13 6 0 -2.199400 0.504693 -2.437864 14 1 0 -2.268130 2.248161 -1.231781 15 1 0 -2.292731 1.056114 -3.357103 16 1 0 -2.524802 -0.516546 -2.509531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076020 0.000000 3 H 1.074200 1.801532 0.000000 4 C 1.389216 2.130206 2.127312 0.000000 5 C 2.412202 3.378385 2.705525 1.389234 0.000000 6 H 2.121370 2.437546 3.056378 1.075837 2.121310 7 H 3.378406 4.251622 3.756591 2.130254 1.075987 8 H 2.705356 3.756681 2.555952 2.127463 1.074229 9 C 2.020428 2.456931 2.391721 2.676856 3.146283 10 H 2.457206 2.632221 2.544479 3.479640 4.035641 11 H 2.391706 2.544384 3.105663 2.777131 3.448260 12 C 2.677429 3.479908 2.777961 2.878943 2.676165 13 C 3.147445 4.036787 3.449423 2.676970 2.020718 14 H 3.201509 4.044772 2.924524 3.574744 3.199354 15 H 4.037799 5.000865 4.167136 3.480302 2.458161 16 H 3.447643 4.163993 4.023208 2.775837 2.391777 6 7 8 9 10 6 H 0.000000 7 H 2.437658 0.000000 8 H 3.056553 1.801455 0.000000 9 C 3.200802 4.036498 3.446456 0.000000 10 H 4.044473 4.999609 4.162574 1.075980 0.000000 11 H 2.923454 4.165900 4.022100 1.074180 1.801778 12 C 3.574365 3.478775 2.775429 1.389253 2.129946 13 C 3.199837 2.456883 2.392179 2.412750 3.378575 14 H 4.425094 4.042158 2.920716 2.121229 2.436923 15 H 4.043479 2.631856 2.546693 3.378641 4.251264 16 H 2.920831 2.545015 3.106019 2.706385 3.757510 11 12 13 14 15 11 H 0.000000 12 C 2.126981 0.000000 13 C 2.705915 1.389247 0.000000 14 H 3.055991 1.075857 2.121095 0.000000 15 H 3.756830 2.130008 1.076000 2.436920 0.000000 16 H 2.556976 2.127610 1.074221 3.056491 1.801526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984422 -1.200788 -0.256050 2 1 0 -1.312978 -2.118198 0.200272 3 1 0 -0.830853 -1.274410 -1.316664 4 6 0 -1.412485 0.008275 0.277664 5 6 0 -0.969836 1.211370 -0.257680 6 1 0 -1.805178 0.011389 1.279267 7 1 0 -1.288114 2.133350 0.196631 8 1 0 -0.814043 1.281486 -1.318237 9 6 0 0.970008 -1.211897 0.256015 10 1 0 1.288521 -2.132722 -0.200454 11 1 0 0.815608 -1.283474 1.316627 12 6 0 1.412427 -0.007770 -0.277247 13 6 0 0.984098 1.200812 0.257422 14 1 0 1.805635 -0.009368 -1.278673 15 1 0 1.314042 2.118465 -0.197358 16 1 0 0.828624 1.273469 1.317847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905958 4.0335632 2.4714136 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571024057 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000171 0.000082 0.011627 Ang= 1.33 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321870 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000115481 0.000048754 0.000061496 2 1 0.000037214 0.000015196 -0.000024875 3 1 0.000035975 0.000014551 -0.000004885 4 6 0.000106382 0.000037486 -0.000088015 5 6 -0.000008297 -0.000022065 -0.000079882 6 1 -0.000050109 0.000005057 0.000001017 7 1 0.000030932 -0.000013770 0.000007918 8 1 0.000038372 -0.000016482 0.000019561 9 6 0.000009306 -0.000059345 -0.000081230 10 1 -0.000029965 -0.000045606 0.000023279 11 1 -0.000020978 -0.000031726 0.000072521 12 6 -0.000093208 0.000078069 -0.000037565 13 6 0.000025863 -0.000006169 0.000115183 14 1 0.000048385 -0.000002418 -0.000002546 15 1 0.000047095 -0.000019784 -0.000007297 16 1 -0.000061486 0.000018251 0.000025321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115481 RMS 0.000049352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201140 RMS 0.000052352 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16176 0.00221 0.00950 0.01278 0.01334 Eigenvalues --- 0.01539 0.01820 0.02023 0.02659 0.02796 Eigenvalues --- 0.03916 0.04566 0.05517 0.06188 0.07035 Eigenvalues --- 0.08706 0.09654 0.12295 0.12773 0.12943 Eigenvalues --- 0.13280 0.13903 0.15222 0.16035 0.18517 Eigenvalues --- 0.25555 0.29787 0.31601 0.34925 0.36775 Eigenvalues --- 0.36949 0.39050 0.39428 0.39931 0.40029 Eigenvalues --- 0.40370 0.40456 0.46131 0.48698 0.56579 Eigenvalues --- 0.69156 0.92705 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 R3 1 -0.27654 -0.24656 -0.24650 0.23460 0.21931 R15 D2 D32 D33 D27 1 0.21871 0.20410 -0.19805 0.19268 0.17444 RFO step: Lambda0=1.579665292D-08 Lambda=-4.65884620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378139 RMS(Int)= 0.00001100 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00001 0.00000 -0.00001 -0.00001 2.03337 R2 2.02994 0.00000 0.00000 0.00051 0.00051 2.03045 R3 2.62524 0.00014 0.00000 0.00068 0.00068 2.62592 R4 3.81806 0.00002 0.00000 0.00033 0.00033 3.81838 R5 4.51967 0.00005 0.00000 0.01122 0.01122 4.53089 R6 4.80819 -0.00001 0.00000 0.01509 0.01509 4.82328 R7 4.51970 0.00001 0.00000 0.00928 0.00927 4.52897 R8 4.80837 0.00001 0.00000 0.01461 0.01461 4.82298 R9 2.62527 0.00001 0.00000 0.00042 0.00042 2.62569 R10 2.03304 0.00000 0.00000 0.00013 0.00013 2.03317 R11 2.03332 0.00000 0.00000 0.00008 0.00008 2.03340 R12 2.03000 -0.00001 0.00000 0.00015 0.00015 2.03015 R13 2.03331 -0.00002 0.00000 0.00029 0.00029 2.03359 R14 2.02991 0.00001 0.00000 0.00077 0.00077 2.03068 R15 2.62531 -0.00004 0.00000 0.00034 0.00034 2.62565 R16 2.62530 -0.00011 0.00000 0.00017 0.00017 2.62546 R17 2.03308 0.00000 0.00000 -0.00003 -0.00003 2.03305 R18 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R19 2.02998 0.00000 0.00000 0.00017 0.00017 2.03015 A1 1.98661 0.00001 0.00000 -0.00132 -0.00132 1.98529 A2 2.07718 -0.00002 0.00000 0.00125 0.00125 2.07843 A3 1.75504 -0.00002 0.00000 -0.00053 -0.00053 1.75451 A4 2.07490 -0.00002 0.00000 -0.00229 -0.00229 2.07261 A5 2.14037 -0.00001 0.00000 0.00415 0.00414 2.14451 A6 1.77775 0.00009 0.00000 -0.00033 -0.00034 1.77742 A7 1.58017 0.00010 0.00000 -0.00175 -0.00175 1.57842 A8 1.27559 0.00000 0.00000 -0.00659 -0.00659 1.26900 A9 2.10306 0.00016 0.00000 -0.00024 -0.00024 2.10282 A10 2.06311 -0.00009 0.00000 -0.00086 -0.00087 2.06224 A11 2.06299 -0.00006 0.00000 -0.00086 -0.00086 2.06213 A12 2.07728 -0.00002 0.00000 0.00008 0.00008 2.07736 A13 2.07508 -0.00004 0.00000 -0.00048 -0.00048 2.07460 A14 1.98649 0.00002 0.00000 -0.00013 -0.00013 1.98636 A15 1.75538 0.00000 0.00000 -0.00024 -0.00024 1.75514 A16 1.77829 -0.00004 0.00000 -0.00177 -0.00178 1.77651 A17 2.14037 0.00001 0.00000 0.00541 0.00541 2.14578 A18 1.58084 -0.00004 0.00000 -0.00351 -0.00351 1.57733 A19 1.98712 -0.00004 0.00000 -0.00289 -0.00290 1.98423 A20 2.07676 0.00002 0.00000 0.00201 0.00201 2.07877 A21 2.07434 0.00004 0.00000 -0.00141 -0.00141 2.07292 A22 1.27542 -0.00001 0.00000 -0.00715 -0.00715 1.26827 A23 2.10379 -0.00020 0.00000 -0.00356 -0.00357 2.10022 A24 2.06280 0.00007 0.00000 0.00030 0.00029 2.06309 A25 2.06260 0.00011 0.00000 0.00085 0.00084 2.06344 A26 2.07684 0.00006 0.00000 0.00144 0.00144 2.07828 A27 2.07531 -0.00008 0.00000 -0.00162 -0.00162 2.07369 A28 1.98660 0.00001 0.00000 -0.00055 -0.00055 1.98605 D1 -1.45423 0.00002 0.00000 0.00001 0.00001 -1.45422 D2 2.24386 0.00010 0.00000 0.00368 0.00367 2.24753 D3 0.29839 -0.00002 0.00000 0.00479 0.00479 0.30319 D4 3.10190 0.00007 0.00000 0.00193 0.00193 3.10383 D5 0.31362 0.00005 0.00000 0.00827 0.00827 0.32189 D6 -0.62511 0.00001 0.00000 -0.00282 -0.00282 -0.62793 D7 2.86980 -0.00002 0.00000 0.00352 0.00352 2.87332 D8 1.19426 0.00005 0.00000 0.00227 0.00227 1.19653 D9 -1.59402 0.00003 0.00000 0.00861 0.00861 -1.58541 D10 1.61581 0.00005 0.00000 0.00000 0.00000 1.61580 D11 -1.17247 0.00003 0.00000 0.00634 0.00633 -1.16613 D12 1.03546 -0.00001 0.00000 -0.00764 -0.00763 1.02783 D13 -3.10276 0.00000 0.00000 -0.00619 -0.00618 -3.10894 D14 -3.10262 -0.00001 0.00000 -0.00660 -0.00660 -3.10922 D15 -0.95766 -0.00001 0.00000 -0.00515 -0.00515 -0.96280 D16 -3.10311 -0.00004 0.00000 0.00051 0.00051 -3.10259 D17 0.62366 0.00003 0.00000 0.00152 0.00152 0.62519 D18 -0.31481 -0.00002 0.00000 -0.00582 -0.00582 -0.32063 D19 -2.87122 0.00005 0.00000 -0.00481 -0.00481 -2.87604 D20 0.29862 -0.00002 0.00000 0.00436 0.00437 0.30299 D21 -1.45450 -0.00001 0.00000 -0.00080 -0.00079 -1.45529 D22 2.24455 -0.00003 0.00000 0.00254 0.00253 2.24709 D23 1.19393 0.00002 0.00000 0.00228 0.00229 1.19622 D24 -1.59437 0.00005 0.00000 0.00969 0.00969 -1.58467 D25 1.61558 0.00001 0.00000 0.00002 0.00002 1.61560 D26 -1.17272 0.00005 0.00000 0.00743 0.00743 -1.16529 D27 3.10216 0.00000 0.00000 0.00166 0.00166 3.10382 D28 0.31387 0.00003 0.00000 0.00907 0.00906 0.32293 D29 -0.62557 0.00001 0.00000 -0.00349 -0.00349 -0.62905 D30 2.86932 0.00004 0.00000 0.00392 0.00392 2.87324 D31 -3.10315 0.00006 0.00000 0.00138 0.00138 -3.10177 D32 0.62376 0.00007 0.00000 0.00292 0.00292 0.62668 D33 -0.31481 0.00002 0.00000 -0.00614 -0.00614 -0.32095 D34 -2.87109 0.00003 0.00000 -0.00459 -0.00459 -2.87568 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.013792 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-2.323056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214716 0.110421 -0.028667 2 1 0 -0.121457 -0.438962 0.891816 3 1 0 0.114923 1.130696 0.041043 4 6 0 -0.058962 -0.561394 -1.235035 5 6 0 -0.217560 0.109863 -2.441204 6 1 0 -0.150938 -1.633362 -1.234766 7 1 0 -0.127416 -0.441096 -3.361072 8 1 0 0.108889 1.130824 -2.513392 9 6 0 -2.196929 0.502401 -0.025388 10 1 0 -2.288243 1.049765 0.896629 11 1 0 -2.527478 -0.517754 0.043620 12 6 0 -2.354928 1.176513 -1.230020 13 6 0 -2.198094 0.504587 -2.435909 14 1 0 -2.261983 2.248333 -1.228924 15 1 0 -2.288474 1.054326 -3.356431 16 1 0 -2.526359 -0.515903 -2.506526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076015 0.000000 3 H 1.074469 1.800977 0.000000 4 C 1.389575 2.131288 2.126448 0.000000 5 C 2.412539 3.379270 2.704477 1.389454 0.000000 6 H 2.121208 2.439224 3.055878 1.075906 2.121029 7 H 3.378863 4.252893 3.755482 2.130538 1.076029 8 H 2.705512 3.756691 2.554442 2.127433 1.074310 9 C 2.020602 2.456626 2.396629 2.676903 3.147723 10 H 2.457245 2.628933 2.552212 3.479873 4.038845 11 H 2.397645 2.552368 3.114431 2.780366 3.450214 12 C 2.675876 3.478554 2.778105 2.879550 2.678255 13 C 3.143878 4.034409 3.446353 2.674752 2.019492 14 H 3.194149 4.037442 2.917466 3.570420 3.197239 15 H 4.033044 4.997346 4.162328 3.475859 2.453229 16 H 3.446123 4.163916 4.022160 2.776114 2.392990 6 7 8 9 10 6 H 0.000000 7 H 2.437874 0.000000 8 H 3.056651 1.801481 0.000000 9 C 3.195334 4.037309 3.449909 0.000000 10 H 4.038575 5.001985 4.169059 1.076132 0.000000 11 H 2.920068 4.166306 4.025736 1.074589 1.800548 12 C 3.571133 3.481357 2.778403 1.389435 2.131467 13 C 3.194435 2.457224 2.391725 2.410522 3.378040 14 H 4.418608 4.041714 2.918855 2.121558 2.440334 15 H 4.036606 2.628018 2.542423 3.377699 4.253062 16 H 2.916970 2.547700 3.107457 2.702131 3.753595 11 12 13 14 15 11 H 0.000000 12 C 2.126611 0.000000 13 C 2.702173 1.389334 0.000000 14 H 3.056320 1.075842 2.121684 0.000000 15 H 3.753519 2.130955 1.075984 2.439803 0.000000 16 H 2.550147 2.126764 1.074311 3.056658 1.801263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.951914 -1.224871 -0.257486 2 1 0 -1.256211 -2.152180 0.195625 3 1 0 -0.800422 -1.291230 -1.319149 4 6 0 -1.411867 -0.028202 0.278560 5 6 0 -1.001684 1.187154 -0.255523 6 1 0 -1.798116 -0.036901 1.282707 7 1 0 -1.343601 2.099812 0.200532 8 1 0 -0.850088 1.262727 -1.316394 9 6 0 1.001603 -1.186013 0.257388 10 1 0 1.343044 -2.100832 -0.194923 11 1 0 0.853976 -1.258320 1.319329 12 6 0 1.412528 0.027822 -0.279525 13 6 0 0.951566 1.223989 0.256148 14 1 0 1.797871 0.035136 -1.283962 15 1 0 1.253430 2.151285 -0.198542 16 1 0 0.798725 1.291227 1.317404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913198 4.0341949 2.4729838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7701169891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000166 -0.000493 -0.012960 Ang= -1.49 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619312171 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000123941 -0.000067925 -0.000071314 2 1 -0.000025210 -0.000161744 -0.000112578 3 1 -0.000384113 0.000020189 0.000054111 4 6 -0.000362697 -0.000095114 0.000090247 5 6 0.000060471 -0.000046093 0.000389315 6 1 0.000233956 -0.000009922 -0.000013043 7 1 -0.000099192 -0.000015612 0.000042724 8 1 0.000031636 -0.000034995 0.000019689 9 6 -0.000214980 0.000099699 0.000295251 10 1 0.000119613 0.000167131 -0.000174236 11 1 0.000482952 0.000020136 -0.000049559 12 6 0.000605162 -0.000159246 -0.000070832 13 6 -0.000261682 0.000179045 -0.000400067 14 1 -0.000225291 0.000014308 -0.000026755 15 1 -0.000153056 0.000090224 0.000049419 16 1 0.000068491 -0.000000082 -0.000022373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605162 RMS 0.000193171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001050609 RMS 0.000213551 Search for a saddle point. Step number 16 out of a maximum of 91 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14099 -0.00426 0.00907 0.01322 0.01468 Eigenvalues --- 0.01566 0.01809 0.01954 0.02763 0.03002 Eigenvalues --- 0.03968 0.04703 0.05610 0.06223 0.07051 Eigenvalues --- 0.08665 0.09904 0.12377 0.12734 0.12936 Eigenvalues --- 0.13355 0.13911 0.15194 0.16075 0.17766 Eigenvalues --- 0.26693 0.30393 0.31567 0.34756 0.36825 Eigenvalues --- 0.36970 0.39083 0.39482 0.39931 0.40040 Eigenvalues --- 0.40374 0.40460 0.48527 0.49185 0.57658 Eigenvalues --- 0.70910 0.93296 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 D32 1 -0.25765 -0.24869 -0.24792 0.23158 -0.22461 R3 R15 D17 D33 D2 1 0.21846 0.21776 -0.21069 0.20576 0.20495 RFO step: Lambda0=6.500927113D-07 Lambda=-4.26559618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.05197815 RMS(Int)= 0.00171424 Iteration 2 RMS(Cart)= 0.00232339 RMS(Int)= 0.00082024 Iteration 3 RMS(Cart)= 0.00000439 RMS(Int)= 0.00082024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 -0.00008 0.00000 -0.00145 -0.00119 2.03218 R2 2.03045 0.00010 0.00000 0.00210 0.00260 2.03305 R3 2.62592 -0.00038 0.00000 -0.00187 -0.00187 2.62404 R4 3.81838 0.00017 0.00000 0.08403 0.08261 3.90099 R5 4.53089 -0.00027 0.00000 0.12924 0.12937 4.66026 R6 4.82328 -0.00007 0.00000 0.19035 0.19069 5.01397 R7 4.52897 -0.00010 0.00000 0.04947 0.04938 4.57835 R8 4.82298 -0.00017 0.00000 0.09373 0.09372 4.91670 R9 2.62569 -0.00044 0.00000 -0.01037 -0.01037 2.61532 R10 2.03317 -0.00001 0.00000 -0.00050 -0.00050 2.03267 R11 2.03340 -0.00004 0.00000 -0.00286 -0.00286 2.03054 R12 2.03015 -0.00002 0.00000 -0.00112 -0.00112 2.02903 R13 2.03359 -0.00002 0.00000 -0.00203 -0.00117 2.03242 R14 2.03068 0.00008 0.00000 0.00587 0.00610 2.03678 R15 2.62565 0.00046 0.00000 0.00354 0.00354 2.62919 R16 2.62546 0.00015 0.00000 -0.00796 -0.00796 2.61750 R17 2.03305 -0.00001 0.00000 0.00092 0.00092 2.03397 R18 2.03332 0.00002 0.00000 -0.00162 -0.00162 2.03170 R19 2.03015 -0.00002 0.00000 -0.00031 -0.00031 2.02985 A1 1.98529 0.00015 0.00000 0.01952 0.01968 2.00497 A2 2.07843 -0.00025 0.00000 0.02281 0.02240 2.10082 A3 1.75451 0.00015 0.00000 -0.00984 -0.01023 1.74428 A4 2.07261 0.00012 0.00000 -0.00874 -0.01041 2.06221 A5 2.14451 -0.00011 0.00000 -0.02181 -0.02506 2.11945 A6 1.77742 0.00000 0.00000 -0.03341 -0.03361 1.74380 A7 1.57842 -0.00011 0.00000 -0.06336 -0.06246 1.51597 A8 1.26900 0.00011 0.00000 -0.01448 -0.01595 1.25305 A9 2.10282 -0.00029 0.00000 -0.00122 -0.00181 2.10100 A10 2.06224 0.00016 0.00000 0.00602 0.00538 2.06762 A11 2.06213 0.00012 0.00000 0.01536 0.01478 2.07691 A12 2.07736 0.00000 0.00000 0.00246 0.00246 2.07982 A13 2.07460 -0.00002 0.00000 -0.02060 -0.02060 2.05400 A14 1.98636 0.00004 0.00000 0.01614 0.01614 2.00250 A15 1.75514 -0.00003 0.00000 -0.01117 -0.01242 1.74272 A16 1.77651 0.00041 0.00000 -0.01825 -0.01785 1.75866 A17 2.14578 -0.00022 0.00000 0.03418 0.03111 2.17689 A18 1.57733 0.00025 0.00000 -0.05165 -0.05070 1.52663 A19 1.98423 0.00016 0.00000 0.02254 0.02300 2.00723 A20 2.07877 -0.00032 0.00000 0.01044 0.01061 2.08938 A21 2.07292 0.00009 0.00000 -0.03232 -0.03289 2.04003 A22 1.26827 0.00020 0.00000 -0.05706 -0.05794 1.21033 A23 2.10022 0.00105 0.00000 0.02066 0.02023 2.12045 A24 2.06309 -0.00040 0.00000 -0.00534 -0.00581 2.05728 A25 2.06344 -0.00053 0.00000 0.00141 0.00098 2.06442 A26 2.07828 -0.00022 0.00000 -0.00136 -0.00140 2.07688 A27 2.07369 0.00012 0.00000 -0.00464 -0.00468 2.06901 A28 1.98605 0.00004 0.00000 0.01670 0.01665 2.00270 D1 -1.45422 -0.00010 0.00000 0.03234 0.03162 -1.42260 D2 2.24753 -0.00006 0.00000 -0.03337 -0.03405 2.21348 D3 0.30319 0.00008 0.00000 0.08537 0.08238 0.38556 D4 3.10383 -0.00002 0.00000 0.02242 0.02175 3.12558 D5 0.32189 -0.00004 0.00000 -0.04310 -0.04372 0.27817 D6 -0.62793 0.00007 0.00000 0.08985 0.08946 -0.53847 D7 2.87332 0.00005 0.00000 0.02433 0.02399 2.89731 D8 1.19653 -0.00011 0.00000 0.04704 0.04779 1.24432 D9 -1.58541 -0.00013 0.00000 -0.01848 -0.01768 -1.60308 D10 1.61580 -0.00009 0.00000 0.01438 0.01459 1.63040 D11 -1.16613 -0.00011 0.00000 -0.05114 -0.05088 -1.21701 D12 1.02783 0.00008 0.00000 -0.07889 -0.07950 0.94833 D13 -3.10894 -0.00012 0.00000 -0.07825 -0.07862 3.09562 D14 -3.10922 -0.00013 0.00000 -0.06978 -0.07048 3.10348 D15 -0.96280 -0.00034 0.00000 -0.06915 -0.06961 -1.03241 D16 -3.10259 0.00007 0.00000 -0.01726 -0.01739 -3.11999 D17 0.62519 0.00003 0.00000 -0.01886 -0.01899 0.60620 D18 -0.32063 0.00009 0.00000 0.04638 0.04651 -0.27413 D19 -2.87604 0.00005 0.00000 0.04478 0.04491 -2.83113 D20 0.30299 0.00003 0.00000 0.08271 0.08335 0.38634 D21 -1.45529 0.00009 0.00000 0.01214 0.01086 -1.44443 D22 2.24709 0.00030 0.00000 0.00669 0.00552 2.25260 D23 1.19622 0.00010 0.00000 0.04911 0.05001 1.24623 D24 -1.58467 -0.00015 0.00000 -0.00252 -0.00158 -1.58625 D25 1.61560 0.00009 0.00000 0.02718 0.02694 1.64254 D26 -1.16529 -0.00015 0.00000 -0.02444 -0.02465 -1.18995 D27 3.10382 0.00020 0.00000 0.02774 0.02734 3.13117 D28 0.32293 -0.00004 0.00000 -0.02388 -0.02425 0.29868 D29 -0.62905 0.00014 0.00000 0.03631 0.03598 -0.59307 D30 2.87324 -0.00011 0.00000 -0.01532 -0.01561 2.85763 D31 -3.10177 -0.00026 0.00000 -0.00643 -0.00651 -3.10828 D32 0.62668 -0.00018 0.00000 -0.03148 -0.03157 0.59511 D33 -0.32095 0.00001 0.00000 0.04384 0.04394 -0.27701 D34 -2.87568 0.00010 0.00000 0.01879 0.01887 -2.85681 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.166935 0.001800 NO RMS Displacement 0.053224 0.001200 NO Predicted change in Energy=-3.768082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176362 0.132419 -0.030431 2 1 0 -0.071944 -0.367763 0.915805 3 1 0 0.108799 1.169780 -0.027882 4 6 0 -0.053749 -0.577907 -1.217263 5 6 0 -0.206852 0.061898 -2.434873 6 1 0 -0.114208 -1.651235 -1.180956 7 1 0 -0.127793 -0.510524 -3.340778 8 1 0 0.138020 1.075752 -2.512525 9 6 0 -2.212105 0.474687 -0.029822 10 1 0 -2.311791 0.989850 0.909005 11 1 0 -2.546148 -0.550048 -0.024922 12 6 0 -2.357673 1.178184 -1.221308 13 6 0 -2.224748 0.554333 -2.450822 14 1 0 -2.287148 2.251543 -1.183770 15 1 0 -2.314650 1.142664 -3.346190 16 1 0 -2.551374 -0.464375 -2.547495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075382 0.000000 3 H 1.075845 1.813078 0.000000 4 C 1.388584 2.143471 2.120250 0.000000 5 C 2.405669 3.380806 2.668453 1.383967 0.000000 6 H 2.123438 2.458758 3.055722 1.075642 2.125021 7 H 3.372556 4.259342 3.722187 2.125874 1.074515 8 H 2.673855 3.725757 2.486593 2.109281 1.073716 9 C 2.064315 2.486809 2.422757 2.678894 3.158433 10 H 2.485515 2.619174 2.601805 3.475288 4.058741 11 H 2.466106 2.653277 3.163315 2.763061 3.413890 12 C 2.696281 3.490238 2.740041 2.896885 2.710141 13 C 3.198780 4.101098 3.419774 2.741692 2.077174 14 H 3.205666 4.021953 2.871733 3.604855 3.269164 15 H 4.072730 5.047348 4.109137 3.550263 2.537985 16 H 3.511760 4.260440 4.011912 2.832056 2.405500 6 7 8 9 10 6 H 0.000000 7 H 2.442588 0.000000 8 H 3.045185 1.809125 0.000000 9 C 3.200910 4.034529 3.471048 0.000000 10 H 4.021521 5.008156 4.209016 1.075512 0.000000 11 H 2.909186 4.104255 4.004516 1.077818 1.816157 12 C 3.611146 3.509452 2.811799 1.391307 2.139114 13 C 3.306277 2.514590 2.420404 2.422343 3.389054 14 H 4.466917 4.116372 3.004915 2.120010 2.443805 15 H 4.163659 2.741424 2.591344 3.384524 4.257939 16 H 3.035761 2.550524 3.099363 2.708435 3.757600 11 12 13 14 15 11 H 0.000000 12 C 2.110367 0.000000 13 C 2.684762 1.385122 0.000000 14 H 3.042847 1.076328 2.118923 0.000000 15 H 3.734928 2.125614 1.075128 2.430314 0.000000 16 H 2.524033 2.119974 1.074149 3.050536 1.810118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.118784 -1.093453 -0.290961 2 1 0 -1.526290 -2.001446 0.116390 3 1 0 -0.923263 -1.119677 -1.348565 4 6 0 -1.416043 0.132118 0.290226 5 6 0 -0.876563 1.299006 -0.222316 6 1 0 -1.832223 0.141716 1.282047 7 1 0 -1.103600 2.234609 0.254846 8 1 0 -0.736496 1.359082 -1.285160 9 6 0 0.851452 -1.294394 0.291439 10 1 0 1.068692 -2.261880 -0.125097 11 1 0 0.704397 -1.280601 1.359088 12 6 0 1.409208 -0.155850 -0.281589 13 6 0 1.144672 1.108989 0.217177 14 1 0 1.808852 -0.237997 -1.277591 15 1 0 1.572311 1.963490 -0.275625 16 1 0 1.003975 1.224207 1.275820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940889 3.9161560 2.4316876 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5889144822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998067 0.001351 -0.001636 0.062118 Ang= 7.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. 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) = -231.617945670 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.009314659 0.001680599 -0.001986737 2 1 0.001078880 -0.000262818 -0.000817847 3 1 0.000148627 -0.001694818 0.002152441 4 6 0.001913522 -0.001910524 0.001064725 5 6 0.002459080 0.002773689 0.000199556 6 1 -0.001739026 0.000140596 -0.000151918 7 1 -0.000877440 0.000586364 -0.001051008 8 1 -0.001215608 0.000471516 -0.002502329 9 6 0.001612433 -0.002293072 -0.005472284 10 1 -0.000749403 -0.000221060 -0.000499726 11 1 0.004010772 0.001348752 0.003841044 12 6 -0.000962727 0.004277509 0.002446202 13 6 0.000430778 -0.004279416 0.005404409 14 1 0.001389534 -0.000028557 -0.000529906 15 1 0.001971042 -0.000915357 -0.000697693 16 1 -0.000155802 0.000326597 -0.001398928 ------------------------------------------------------------------- Cartesian Forces: Max 0.009314659 RMS 0.002467219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011640941 RMS 0.002499024 Search for a saddle point. Step number 17 out of a maximum of 91 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 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13886 0.00139 0.00931 0.01302 0.01518 Eigenvalues --- 0.01733 0.01882 0.01968 0.02791 0.03118 Eigenvalues --- 0.04004 0.04743 0.05620 0.06204 0.07054 Eigenvalues --- 0.08707 0.10046 0.12427 0.12795 0.12985 Eigenvalues --- 0.13663 0.14057 0.15314 0.16168 0.18220 Eigenvalues --- 0.26814 0.30534 0.31434 0.34731 0.36789 Eigenvalues --- 0.36960 0.39079 0.39495 0.39931 0.40041 Eigenvalues --- 0.40376 0.40460 0.48591 0.49351 0.57953 Eigenvalues --- 0.71344 0.93440 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 D32 1 -0.28015 -0.24698 -0.24364 0.22268 -0.21882 R3 R15 D2 D17 D33 1 0.21719 0.21361 0.21001 -0.20977 0.19995 RFO step: Lambda0=1.460684201D-04 Lambda=-2.56621073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04357226 RMS(Int)= 0.00103589 Iteration 2 RMS(Cart)= 0.00120176 RMS(Int)= 0.00047810 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00047810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03218 0.00155 0.00000 0.00149 0.00159 2.03377 R2 2.03305 -0.00182 0.00000 -0.00295 -0.00262 2.03043 R3 2.62404 0.00108 0.00000 0.00065 0.00065 2.62469 R4 3.90099 -0.00423 0.00000 -0.06733 -0.06814 3.83285 R5 4.66026 -0.00161 0.00000 -0.09591 -0.09594 4.56432 R6 5.01397 -0.00149 0.00000 -0.11011 -0.10970 4.90426 R7 4.57835 -0.00126 0.00000 -0.03277 -0.03292 4.54542 R8 4.91670 -0.00004 0.00000 -0.05091 -0.05086 4.86583 R9 2.61532 0.00468 0.00000 0.00988 0.00988 2.62519 R10 2.03267 -0.00005 0.00000 0.00009 0.00009 2.03276 R11 2.03054 0.00051 0.00000 0.00287 0.00287 2.03340 R12 2.02903 0.00024 0.00000 0.00085 0.00085 2.02988 R13 2.03242 0.00052 0.00000 0.00049 0.00090 2.03332 R14 2.03678 -0.00176 0.00000 -0.00533 -0.00531 2.03147 R15 2.62919 -0.00507 0.00000 -0.00454 -0.00454 2.62465 R16 2.61750 -0.00053 0.00000 0.00716 0.00716 2.62467 R17 2.03397 0.00004 0.00000 -0.00115 -0.00115 2.03282 R18 2.03170 -0.00008 0.00000 0.00141 0.00141 2.03311 R19 2.02985 -0.00014 0.00000 0.00005 0.00005 2.02990 A1 2.00497 -0.00239 0.00000 -0.01942 -0.01965 1.98532 A2 2.10082 0.00241 0.00000 -0.01977 -0.02051 2.08032 A3 1.74428 0.00053 0.00000 0.02486 0.02475 1.76903 A4 2.06221 -0.00029 0.00000 0.00582 0.00447 2.06668 A5 2.11945 0.00163 0.00000 0.02660 0.02496 2.14441 A6 1.74380 -0.00206 0.00000 0.02468 0.02455 1.76835 A7 1.51597 0.00002 0.00000 0.04555 0.04609 1.56205 A8 1.25305 -0.00058 0.00000 0.00629 0.00535 1.25840 A9 2.10100 -0.00167 0.00000 -0.00008 -0.00035 2.10065 A10 2.06762 0.00072 0.00000 -0.00023 -0.00054 2.06708 A11 2.07691 0.00071 0.00000 -0.01093 -0.01118 2.06573 A12 2.07982 0.00044 0.00000 -0.00030 -0.00036 2.07946 A13 2.05400 0.00360 0.00000 0.02631 0.02624 2.08024 A14 2.00250 -0.00237 0.00000 -0.01686 -0.01693 1.98557 A15 1.74272 0.00128 0.00000 0.01600 0.01528 1.75801 A16 1.75866 -0.00572 0.00000 0.00725 0.00756 1.76622 A17 2.17689 0.00146 0.00000 -0.01747 -0.01924 2.15765 A18 1.52663 -0.00355 0.00000 0.03015 0.03064 1.55727 A19 2.00723 -0.00285 0.00000 -0.02374 -0.02339 1.98384 A20 2.08938 0.00292 0.00000 -0.00764 -0.00757 2.08181 A21 2.04003 0.00142 0.00000 0.02847 0.02813 2.06816 A22 1.21033 -0.00029 0.00000 0.04042 0.03976 1.25009 A23 2.12045 -0.01164 0.00000 -0.02226 -0.02249 2.09797 A24 2.05728 0.00558 0.00000 0.01015 0.00989 2.06717 A25 2.06442 0.00521 0.00000 0.00195 0.00174 2.06616 A26 2.07688 0.00155 0.00000 0.00164 0.00162 2.07850 A27 2.06901 0.00126 0.00000 0.00642 0.00640 2.07541 A28 2.00270 -0.00162 0.00000 -0.01548 -0.01550 1.98720 D1 -1.42260 -0.00151 0.00000 -0.04385 -0.04390 -1.46650 D2 2.21348 -0.00169 0.00000 0.02823 0.02789 2.24137 D3 0.38556 -0.00267 0.00000 -0.05778 -0.05944 0.32612 D4 3.12558 0.00010 0.00000 0.00618 0.00560 3.13118 D5 0.27817 0.00088 0.00000 0.05082 0.05030 0.32847 D6 -0.53847 -0.00115 0.00000 -0.06931 -0.06935 -0.60782 D7 2.89731 -0.00037 0.00000 -0.02467 -0.02466 2.87265 D8 1.24432 -0.00006 0.00000 -0.03330 -0.03289 1.21144 D9 -1.60308 0.00072 0.00000 0.01134 0.01181 -1.59128 D10 1.63040 0.00069 0.00000 -0.00858 -0.00848 1.62192 D11 -1.21701 0.00147 0.00000 0.03606 0.03621 -1.18079 D12 0.94833 0.00046 0.00000 0.05396 0.05357 1.00190 D13 3.09562 0.00214 0.00000 0.05362 0.05336 -3.13421 D14 3.10348 0.00254 0.00000 0.04901 0.04868 -3.13102 D15 -1.03241 0.00421 0.00000 0.04867 0.04847 -0.98394 D16 -3.11999 0.00159 0.00000 0.02148 0.02140 -3.09858 D17 0.60620 -0.00064 0.00000 0.01043 0.01032 0.61652 D18 -0.27413 0.00081 0.00000 -0.02160 -0.02148 -0.29561 D19 -2.83113 -0.00143 0.00000 -0.03265 -0.03257 -2.86370 D20 0.38634 -0.00250 0.00000 -0.06421 -0.06398 0.32236 D21 -1.44443 -0.00175 0.00000 -0.01699 -0.01769 -1.46213 D22 2.25260 -0.00523 0.00000 -0.00919 -0.00983 2.24277 D23 1.24623 -0.00109 0.00000 -0.03132 -0.03083 1.21540 D24 -1.58625 0.00097 0.00000 0.00536 0.00588 -1.58037 D25 1.64254 -0.00043 0.00000 -0.01513 -0.01536 1.62718 D26 -1.18995 0.00163 0.00000 0.02155 0.02136 -1.16858 D27 3.13117 -0.00219 0.00000 -0.01003 -0.01025 3.12091 D28 0.29868 -0.00013 0.00000 0.02665 0.02646 0.32514 D29 -0.59307 -0.00047 0.00000 -0.02274 -0.02285 -0.61592 D30 2.85763 0.00159 0.00000 0.01394 0.01387 2.87149 D31 -3.10828 0.00294 0.00000 0.00374 0.00367 -3.10460 D32 0.59511 0.00119 0.00000 0.02275 0.02268 0.61778 D33 -0.27701 0.00092 0.00000 -0.03171 -0.03163 -0.30864 D34 -2.85681 -0.00083 0.00000 -0.01269 -0.01263 -2.86944 Item Value Threshold Converged? Maximum Force 0.011641 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.144674 0.001800 NO RMS Displacement 0.043153 0.001200 NO Predicted change in Energy=-1.310510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210780 0.116641 -0.028197 2 1 0 -0.096437 -0.420837 0.897170 3 1 0 0.113085 1.139857 0.022804 4 6 0 -0.063101 -0.564167 -1.229785 5 6 0 -0.217739 0.103048 -2.438407 6 1 0 -0.144826 -1.636732 -1.224180 7 1 0 -0.138587 -0.451616 -3.357062 8 1 0 0.108850 1.123168 -2.519169 9 6 0 -2.203524 0.494509 -0.027053 10 1 0 -2.305178 1.030534 0.900360 11 1 0 -2.538545 -0.525624 0.025209 12 6 0 -2.348905 1.179101 -1.226740 13 6 0 -2.197293 0.511335 -2.435121 14 1 0 -2.255982 2.250775 -1.219561 15 1 0 -2.279732 1.066106 -3.353240 16 1 0 -2.531031 -0.506840 -2.511256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076225 0.000000 3 H 1.074458 1.801161 0.000000 4 C 1.388928 2.132039 2.122196 0.000000 5 C 2.410259 3.378645 2.691092 1.389193 0.000000 6 H 2.123450 2.445580 3.054657 1.075688 2.122851 7 H 3.377791 4.254552 3.744278 2.131590 1.076031 8 H 2.705587 3.754659 2.542031 2.130535 1.074164 9 C 2.028255 2.476260 2.405335 2.673719 3.148208 10 H 2.466561 2.642920 2.574889 3.479583 4.045368 11 H 2.415336 2.595224 3.131289 2.775665 3.442495 12 C 2.671499 3.484882 2.761212 2.874698 2.677292 13 C 3.145680 4.048049 3.431367 2.676624 2.021224 14 H 3.186962 4.035058 2.896565 3.568295 3.201992 15 H 4.029635 5.004374 4.138681 3.475673 2.452797 16 H 3.455123 4.189511 4.015522 2.781390 2.393447 6 7 8 9 10 6 H 0.000000 7 H 2.440026 0.000000 8 H 3.059150 1.800898 0.000000 9 C 3.195863 4.030891 3.457301 0.000000 10 H 4.036719 5.001652 4.186800 1.075988 0.000000 11 H 2.919833 4.147895 4.025056 1.075008 1.800549 12 C 3.575875 3.476062 2.777420 1.388903 2.132731 13 C 3.208301 2.452656 2.387405 2.408135 3.377371 14 H 4.423767 4.044155 2.924536 2.123511 2.446523 15 H 4.049204 2.624499 2.530662 3.375804 4.253825 16 H 2.937209 2.538153 3.102573 2.698375 3.748820 11 12 13 14 15 11 H 0.000000 12 C 2.123541 0.000000 13 C 2.691646 1.388913 0.000000 14 H 3.055763 1.075720 2.122895 0.000000 15 H 3.743595 2.130623 1.075876 2.440613 0.000000 16 H 2.536545 2.127333 1.074178 3.057543 1.801735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969006 -1.211211 -0.265312 2 1 0 -1.299289 -2.139550 0.167539 3 1 0 -0.812314 -1.260371 -1.327145 4 6 0 -1.409440 -0.013489 0.282961 5 6 0 -0.988509 1.198912 -0.248788 6 1 0 -1.804994 -0.022868 1.283238 7 1 0 -1.309824 2.114714 0.215870 8 1 0 -0.836704 1.281478 -1.308960 9 6 0 0.988245 -1.196540 0.266451 10 1 0 1.321715 -2.121013 -0.171608 11 1 0 0.843782 -1.250545 1.330338 12 6 0 1.408524 0.006932 -0.284977 13 6 0 0.970202 1.211470 0.249850 14 1 0 1.793724 0.003443 -1.289358 15 1 0 1.279418 2.132404 -0.212509 16 1 0 0.824386 1.285856 1.311482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945192 4.0294144 2.4749865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676492534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998449 -0.001442 0.001120 -0.055639 Ang= -6.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619201627 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000209840 -0.000693794 -0.000264690 2 1 -0.001179780 -0.000149090 -0.000201081 3 1 -0.000793170 0.000118044 0.000557414 4 6 0.001939147 0.000327677 -0.000540805 5 6 -0.001431258 -0.000559679 -0.000402102 6 1 -0.000356389 0.000071785 0.000032404 7 1 0.000521273 -0.000179496 0.000196661 8 1 0.000458263 -0.000186347 0.000498221 9 6 -0.000085871 0.000579215 0.000484222 10 1 0.000549687 0.000388744 -0.000178090 11 1 0.001462067 0.000036774 0.000274043 12 6 -0.001488298 -0.000427859 -0.000139785 13 6 0.000358882 0.000673365 -0.000414166 14 1 0.000173836 -0.000062947 0.000044153 15 1 -0.000294047 0.000049069 -0.000030194 16 1 -0.000044182 0.000014539 0.000083795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939147 RMS 0.000599288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001496584 RMS 0.000522449 Search for a saddle point. Step number 18 out of a maximum of 91 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 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15636 0.00309 0.00963 0.01364 0.01519 Eigenvalues --- 0.01800 0.01884 0.02016 0.02840 0.03116 Eigenvalues --- 0.04116 0.04729 0.05598 0.06215 0.07068 Eigenvalues --- 0.08695 0.10229 0.12417 0.12778 0.12953 Eigenvalues --- 0.13923 0.14051 0.15292 0.16141 0.18733 Eigenvalues --- 0.28023 0.30580 0.31508 0.34750 0.36785 Eigenvalues --- 0.36971 0.39089 0.39499 0.39932 0.40042 Eigenvalues --- 0.40376 0.40470 0.48683 0.50191 0.58504 Eigenvalues --- 0.71457 0.94188 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D32 R3 1 -0.26157 -0.25306 -0.25161 -0.22579 0.22080 R15 D22 D17 D2 D33 1 0.21851 0.21520 -0.21176 0.20270 0.19636 RFO step: Lambda0=7.689009884D-06 Lambda=-4.94630753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03799018 RMS(Int)= 0.00131210 Iteration 2 RMS(Cart)= 0.00221220 RMS(Int)= 0.00044970 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00044970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03377 -0.00021 0.00000 -0.00040 -0.00024 2.03353 R2 2.03043 0.00043 0.00000 -0.00128 -0.00098 2.02945 R3 2.62469 0.00056 0.00000 0.00088 0.00088 2.62558 R4 3.83285 0.00111 0.00000 -0.01029 -0.01119 3.82166 R5 4.56432 -0.00030 0.00000 -0.06614 -0.06591 4.49841 R6 4.90426 -0.00087 0.00000 -0.14841 -0.14850 4.75576 R7 4.54542 -0.00001 0.00000 -0.05343 -0.05357 4.49186 R8 4.86583 -0.00050 0.00000 -0.12306 -0.12278 4.74306 R9 2.62519 -0.00065 0.00000 0.00068 0.00068 2.62588 R10 2.03276 -0.00004 0.00000 0.00071 0.00071 2.03347 R11 2.03340 -0.00004 0.00000 -0.00039 -0.00039 2.03301 R12 2.02988 -0.00008 0.00000 0.00000 0.00000 2.02988 R13 2.03332 -0.00012 0.00000 -0.00058 -0.00029 2.03304 R14 2.03147 0.00024 0.00000 -0.00272 -0.00244 2.02904 R15 2.62465 0.00065 0.00000 0.00082 0.00082 2.62546 R16 2.62467 -0.00004 0.00000 0.00225 0.00225 2.62691 R17 2.03282 -0.00005 0.00000 0.00060 0.00060 2.03342 R18 2.03311 0.00007 0.00000 0.00063 0.00063 2.03374 R19 2.02990 -0.00001 0.00000 0.00029 0.00029 2.03020 A1 1.98532 0.00020 0.00000 -0.00163 -0.00162 1.98371 A2 2.08032 -0.00067 0.00000 -0.01175 -0.01168 2.06863 A3 1.76903 -0.00029 0.00000 -0.01046 -0.01098 1.75805 A4 2.06668 0.00036 0.00000 0.02228 0.02201 2.08869 A5 2.14441 -0.00057 0.00000 -0.02202 -0.02416 2.12025 A6 1.76835 0.00117 0.00000 0.01955 0.01969 1.78804 A7 1.56205 0.00076 0.00000 0.04441 0.04519 1.60724 A8 1.25840 0.00058 0.00000 0.05175 0.05096 1.30935 A9 2.10065 0.00097 0.00000 0.01202 0.01199 2.11264 A10 2.06708 -0.00052 0.00000 -0.01020 -0.01023 2.05685 A11 2.06573 -0.00044 0.00000 -0.00663 -0.00666 2.05907 A12 2.07946 -0.00026 0.00000 -0.00791 -0.00816 2.07130 A13 2.08024 -0.00082 0.00000 -0.01686 -0.01710 2.06314 A14 1.98557 0.00050 0.00000 0.00597 0.00568 1.99125 A15 1.75801 -0.00009 0.00000 0.00114 0.00058 1.75858 A16 1.76622 0.00135 0.00000 0.02481 0.02481 1.79103 A17 2.15765 -0.00069 0.00000 -0.03076 -0.03247 2.12518 A18 1.55727 0.00108 0.00000 0.05486 0.05558 1.61285 A19 1.98384 0.00056 0.00000 0.00765 0.00779 1.99163 A20 2.08181 -0.00079 0.00000 -0.01563 -0.01551 2.06629 A21 2.06816 -0.00002 0.00000 0.01117 0.01096 2.07912 A22 1.25009 0.00058 0.00000 0.05389 0.05325 1.30334 A23 2.09797 0.00150 0.00000 0.01583 0.01582 2.11379 A24 2.06717 -0.00074 0.00000 -0.00978 -0.00979 2.05738 A25 2.06616 -0.00070 0.00000 -0.00842 -0.00842 2.05774 A26 2.07850 -0.00010 0.00000 -0.00233 -0.00233 2.07617 A27 2.07541 -0.00014 0.00000 0.00028 0.00028 2.07569 A28 1.98720 0.00006 0.00000 -0.00025 -0.00026 1.98694 D1 -1.46650 0.00054 0.00000 0.00419 0.00334 -1.46316 D2 2.24137 0.00094 0.00000 -0.00652 -0.00744 2.23393 D3 0.32612 -0.00001 0.00000 -0.07223 -0.07241 0.25371 D4 3.13118 0.00010 0.00000 -0.05074 -0.05086 3.08032 D5 0.32847 0.00017 0.00000 -0.03354 -0.03367 0.29480 D6 -0.60782 -0.00002 0.00000 -0.03531 -0.03554 -0.64337 D7 2.87265 0.00006 0.00000 -0.01810 -0.01835 2.85430 D8 1.21144 -0.00005 0.00000 -0.04615 -0.04558 1.16585 D9 -1.59128 0.00003 0.00000 -0.02894 -0.02839 -1.61967 D10 1.62192 -0.00005 0.00000 -0.02273 -0.02292 1.59900 D11 -1.18079 0.00003 0.00000 -0.00553 -0.00573 -1.18652 D12 1.00190 0.00012 0.00000 0.08649 0.08640 1.08829 D13 -3.13421 -0.00029 0.00000 0.07882 0.07876 -3.05544 D14 -3.13102 -0.00028 0.00000 0.07711 0.07682 -3.05420 D15 -0.98394 -0.00069 0.00000 0.06944 0.06919 -0.91475 D16 -3.09858 -0.00049 0.00000 -0.01576 -0.01568 -3.11426 D17 0.61652 0.00045 0.00000 0.01793 0.01786 0.63438 D18 -0.29561 -0.00058 0.00000 -0.03364 -0.03357 -0.32918 D19 -2.86370 0.00036 0.00000 0.00005 -0.00002 -2.86372 D20 0.32236 0.00011 0.00000 -0.06735 -0.06683 0.25553 D21 -1.46213 0.00040 0.00000 -0.00257 -0.00287 -1.46500 D22 2.24277 0.00110 0.00000 -0.00269 -0.00322 2.23955 D23 1.21540 -0.00015 0.00000 -0.04926 -0.04859 1.16680 D24 -1.58037 -0.00020 0.00000 -0.03984 -0.03917 -1.61954 D25 1.62718 -0.00008 0.00000 -0.02458 -0.02477 1.60241 D26 -1.16858 -0.00012 0.00000 -0.01516 -0.01535 -1.18394 D27 3.12091 0.00030 0.00000 -0.03777 -0.03805 3.08286 D28 0.32514 0.00026 0.00000 -0.02834 -0.02863 0.29652 D29 -0.61592 0.00003 0.00000 -0.02943 -0.02963 -0.64555 D30 2.87149 -0.00002 0.00000 -0.02001 -0.02021 2.85129 D31 -3.10460 -0.00028 0.00000 -0.00097 -0.00097 -3.10557 D32 0.61778 0.00001 0.00000 0.00338 0.00338 0.62116 D33 -0.30864 -0.00024 0.00000 -0.01065 -0.01065 -0.31929 D34 -2.86944 0.00005 0.00000 -0.00630 -0.00631 -2.87574 Item Value Threshold Converged? Maximum Force 0.001497 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.132780 0.001800 NO RMS Displacement 0.037763 0.001200 NO Predicted change in Energy=-2.727930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215783 0.090353 -0.025077 2 1 0 -0.135284 -0.486633 0.879687 3 1 0 0.110167 1.107982 0.082328 4 6 0 -0.053685 -0.558939 -1.242683 5 6 0 -0.218188 0.119558 -2.444117 6 1 0 -0.131262 -1.632140 -1.254320 7 1 0 -0.108633 -0.426476 -3.364574 8 1 0 0.108334 1.141419 -2.498991 9 6 0 -2.191335 0.522812 -0.021292 10 1 0 -2.268674 1.100798 0.882796 11 1 0 -2.521035 -0.494133 0.078680 12 6 0 -2.362118 1.172588 -1.237381 13 6 0 -2.205842 0.495829 -2.441525 14 1 0 -2.286017 2.245863 -1.249452 15 1 0 -2.313304 1.040851 -3.363278 16 1 0 -2.517066 -0.530474 -2.505028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076100 0.000000 3 H 1.073940 1.799673 0.000000 4 C 1.389396 2.125169 2.135680 0.000000 5 C 2.419217 3.379647 2.732714 1.389555 0.000000 6 H 2.117820 2.422021 3.058297 1.076064 2.119344 7 H 3.380951 4.244771 3.779361 2.126731 1.075824 8 H 2.707405 3.758373 2.581536 2.120325 1.074164 9 C 2.022335 2.461318 2.376988 2.689150 3.150556 10 H 2.461624 2.659191 2.509917 3.489780 4.029351 11 H 2.380456 2.516639 3.080585 2.799645 3.470479 12 C 2.692149 3.491960 2.803212 2.885667 2.676101 13 C 3.156574 4.035206 3.479721 2.679838 2.022956 14 H 3.229734 4.077428 2.968183 3.584727 3.197548 15 H 4.055444 5.007966 4.213065 3.487424 2.466403 16 H 3.439692 4.138973 4.035009 2.768134 2.389789 6 7 8 9 10 6 H 0.000000 7 H 2.430495 0.000000 8 H 3.049466 1.804052 0.000000 9 C 3.226155 4.051707 3.436589 0.000000 10 H 4.074892 5.003848 4.133799 1.075836 0.000000 11 H 2.963606 4.204790 4.029019 1.073719 1.803911 12 C 3.583783 3.487141 2.774124 1.389335 2.123449 13 C 3.200248 2.470011 2.403227 2.420427 3.379503 14 H 4.436428 4.044273 2.917886 2.118076 2.420321 15 H 4.043994 2.648325 2.573215 3.384097 4.246732 16 H 2.910326 2.559333 3.112554 2.717436 3.768302 11 12 13 14 15 11 H 0.000000 12 C 2.129608 0.000000 13 C 2.725950 1.390103 0.000000 14 H 3.053971 1.076037 2.118982 0.000000 15 H 3.774441 2.130534 1.076209 2.433323 0.000000 16 H 2.583966 2.128698 1.074333 3.055798 1.801992 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006171 -1.192878 -0.240081 2 1 0 -1.347720 -2.091191 0.244037 3 1 0 -0.852751 -1.304629 -1.297115 4 6 0 -1.416820 0.032701 0.269571 5 6 0 -0.950147 1.225515 -0.269200 6 1 0 -1.819306 0.052795 1.267325 7 1 0 -1.273217 2.152304 0.171352 8 1 0 -0.792627 1.275991 -1.330552 9 6 0 0.957710 -1.229177 0.241263 10 1 0 1.266196 -2.139416 -0.242186 11 1 0 0.804442 -1.324833 1.299673 12 6 0 1.417629 -0.021543 -0.268978 13 6 0 0.999890 1.190736 0.267921 14 1 0 1.821875 -0.017956 -1.266188 15 1 0 1.351866 2.105930 -0.175655 16 1 0 0.828688 1.258882 1.326333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796103 4.0193581 2.4572426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4643007672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000758 0.001869 0.013036 Ang= 1.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619106710 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000348611 0.000982376 -0.000201900 2 1 0.000024901 0.000334393 0.000258927 3 1 0.000917330 -0.000031686 -0.001178042 4 6 -0.001717436 -0.001022441 0.001122277 5 6 0.001503992 0.001130021 0.001496053 6 1 -0.000186336 -0.000055084 0.000002132 7 1 -0.000825338 0.000480629 -0.000482730 8 1 -0.000945644 0.000454252 -0.001226725 9 6 -0.001165640 -0.001034592 -0.001369832 10 1 -0.000100619 -0.000814870 0.000643456 11 1 -0.000551115 -0.000113346 0.000023665 12 6 0.001488840 0.000848805 0.000057443 13 6 0.001027219 -0.001289702 0.000888948 14 1 0.000151083 0.000055215 -0.000133669 15 1 0.000364313 -0.000100204 0.000172864 16 1 -0.000334160 0.000176236 -0.000072867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717436 RMS 0.000802101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220921 RMS 0.001151287 Search for a saddle point. Step number 19 out of a maximum of 91 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 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16077 0.00710 0.00942 0.01397 0.01516 Eigenvalues --- 0.01673 0.01919 0.01981 0.02908 0.03151 Eigenvalues --- 0.04401 0.04732 0.05665 0.06286 0.07112 Eigenvalues --- 0.08782 0.10808 0.12433 0.12777 0.13017 Eigenvalues --- 0.13909 0.14240 0.15292 0.16210 0.19236 Eigenvalues --- 0.28923 0.30663 0.31718 0.34823 0.36877 Eigenvalues --- 0.37001 0.39101 0.39500 0.39934 0.40047 Eigenvalues --- 0.40379 0.40471 0.48810 0.50807 0.59695 Eigenvalues --- 0.71466 0.95961 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D17 D2 1 0.26451 0.24925 0.24620 0.22769 -0.21335 D32 D22 R3 R15 D18 1 0.21328 -0.21317 -0.21313 -0.21077 -0.20962 RFO step: Lambda0=6.086182214D-05 Lambda=-4.90007613D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02270898 RMS(Int)= 0.00048784 Iteration 2 RMS(Cart)= 0.00081247 RMS(Int)= 0.00015882 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 0.00049 0.00000 -0.00025 -0.00019 2.03335 R2 2.02945 -0.00070 0.00000 0.00040 0.00053 2.02998 R3 2.62558 -0.00151 0.00000 -0.00042 -0.00042 2.62515 R4 3.82166 -0.00240 0.00000 -0.00152 -0.00186 3.81980 R5 4.49841 0.00009 0.00000 0.02192 0.02195 4.52036 R6 4.75576 0.00047 0.00000 0.05172 0.05178 4.80754 R7 4.49186 -0.00007 0.00000 0.02932 0.02922 4.52108 R8 4.74306 0.00069 0.00000 0.06547 0.06561 4.80866 R9 2.62588 0.00122 0.00000 -0.00034 -0.00034 2.62554 R10 2.03347 0.00007 0.00000 -0.00042 -0.00042 2.03304 R11 2.03301 0.00009 0.00000 0.00032 0.00032 2.03333 R12 2.02988 0.00021 0.00000 0.00019 0.00019 2.03007 R13 2.03304 0.00044 0.00000 0.00030 0.00037 2.03341 R14 2.02904 -0.00043 0.00000 0.00067 0.00074 2.02978 R15 2.62546 -0.00128 0.00000 -0.00024 -0.00024 2.62522 R16 2.62691 -0.00015 0.00000 -0.00133 -0.00133 2.62558 R17 2.03342 0.00007 0.00000 -0.00034 -0.00034 2.03308 R18 2.03374 -0.00024 0.00000 -0.00044 -0.00044 2.03330 R19 2.03020 -0.00007 0.00000 -0.00016 -0.00016 2.03003 A1 1.98371 -0.00033 0.00000 0.00282 0.00284 1.98655 A2 2.06863 0.00159 0.00000 0.00846 0.00846 2.07710 A3 1.75805 0.00019 0.00000 -0.00312 -0.00336 1.75469 A4 2.08869 -0.00063 0.00000 -0.01347 -0.01347 2.07522 A5 2.12025 0.00118 0.00000 0.02051 0.01983 2.14008 A6 1.78804 -0.00269 0.00000 -0.01022 -0.01013 1.77791 A7 1.60724 -0.00183 0.00000 -0.02683 -0.02653 1.58071 A8 1.30935 -0.00120 0.00000 -0.03317 -0.03345 1.27591 A9 2.11264 -0.00278 0.00000 -0.00961 -0.00961 2.10303 A10 2.05685 0.00128 0.00000 0.00580 0.00581 2.06266 A11 2.05907 0.00124 0.00000 0.00409 0.00409 2.06316 A12 2.07130 0.00060 0.00000 0.00654 0.00643 2.07773 A13 2.06314 0.00194 0.00000 0.01164 0.01153 2.07466 A14 1.99125 -0.00125 0.00000 -0.00432 -0.00446 1.98679 A15 1.75858 0.00001 0.00000 -0.00346 -0.00364 1.75494 A16 1.79103 -0.00308 0.00000 -0.01331 -0.01332 1.77770 A17 2.12518 0.00116 0.00000 0.01515 0.01451 2.13968 A18 1.61285 -0.00259 0.00000 -0.03279 -0.03248 1.58037 A19 1.99163 -0.00125 0.00000 -0.00504 -0.00500 1.98662 A20 2.06629 0.00172 0.00000 0.01033 0.01035 2.07665 A21 2.07912 0.00047 0.00000 -0.00331 -0.00333 2.07578 A22 1.30334 -0.00095 0.00000 -0.02682 -0.02713 1.27621 A23 2.11379 -0.00322 0.00000 -0.01005 -0.01005 2.10374 A24 2.05738 0.00152 0.00000 0.00499 0.00499 2.06237 A25 2.05774 0.00142 0.00000 0.00503 0.00503 2.06277 A26 2.07617 0.00010 0.00000 0.00104 0.00104 2.07721 A27 2.07569 -0.00009 0.00000 -0.00165 -0.00165 2.07404 A28 1.98694 -0.00003 0.00000 0.00002 0.00002 1.98695 D1 -1.46316 -0.00054 0.00000 0.00951 0.00924 -1.45392 D2 2.23393 -0.00219 0.00000 0.01031 0.01000 2.24392 D3 0.25371 0.00001 0.00000 0.04388 0.04391 0.29762 D4 3.08032 -0.00116 0.00000 0.02105 0.02096 3.10128 D5 0.29480 -0.00064 0.00000 0.01922 0.01913 0.31393 D6 -0.64337 -0.00007 0.00000 0.01799 0.01791 -0.62545 D7 2.85430 0.00045 0.00000 0.01616 0.01608 2.87038 D8 1.16585 -0.00031 0.00000 0.02792 0.02814 1.19399 D9 -1.61967 0.00021 0.00000 0.02609 0.02631 -1.59336 D10 1.59900 -0.00028 0.00000 0.01670 0.01665 1.61564 D11 -1.18652 0.00024 0.00000 0.01487 0.01482 -1.17171 D12 1.08829 -0.00042 0.00000 -0.05246 -0.05250 1.03579 D13 -3.05544 0.00032 0.00000 -0.04745 -0.04748 -3.10292 D14 -3.05420 0.00040 0.00000 -0.04821 -0.04825 -3.10245 D15 -0.91475 0.00113 0.00000 -0.04320 -0.04323 -0.95798 D16 -3.11426 0.00118 0.00000 0.01199 0.01203 -3.10224 D17 0.63438 -0.00061 0.00000 -0.01052 -0.01056 0.62382 D18 -0.32918 0.00066 0.00000 0.01416 0.01419 -0.31499 D19 -2.86372 -0.00113 0.00000 -0.00836 -0.00839 -2.87211 D20 0.25553 -0.00026 0.00000 0.04219 0.04219 0.29772 D21 -1.46500 -0.00044 0.00000 0.01112 0.01103 -1.45396 D22 2.23955 -0.00261 0.00000 0.00430 0.00414 2.24369 D23 1.16680 -0.00001 0.00000 0.02658 0.02681 1.19362 D24 -1.61954 0.00056 0.00000 0.02556 0.02579 -1.59375 D25 1.60241 -0.00023 0.00000 0.01282 0.01273 1.61514 D26 -1.18394 0.00034 0.00000 0.01180 0.01171 -1.17223 D27 3.08286 -0.00127 0.00000 0.01813 0.01801 3.10088 D28 0.29652 -0.00070 0.00000 0.01711 0.01699 0.31351 D29 -0.64555 0.00003 0.00000 0.02010 0.02008 -0.62547 D30 2.85129 0.00060 0.00000 0.01909 0.01906 2.87035 D31 -3.10557 0.00058 0.00000 0.00240 0.00240 -3.10317 D32 0.62116 0.00060 0.00000 0.00348 0.00348 0.62464 D33 -0.31929 0.00003 0.00000 0.00341 0.00341 -0.31588 D34 -2.87574 0.00005 0.00000 0.00449 0.00449 -2.87126 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.083018 0.001800 NO RMS Displacement 0.022790 0.001200 NO Predicted change in Energy=-2.227682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214396 0.107712 -0.027907 2 1 0 -0.123113 -0.444478 0.891076 3 1 0 0.112274 1.128458 0.045002 4 6 0 -0.058902 -0.562408 -1.234787 5 6 0 -0.217602 0.110068 -2.440174 6 1 0 -0.145792 -1.634733 -1.235400 7 1 0 -0.127976 -0.439656 -3.360787 8 1 0 0.107680 1.131447 -2.511023 9 6 0 -2.196371 0.504729 -0.025261 10 1 0 -2.285483 1.056867 0.894006 11 1 0 -2.522453 -0.516040 0.048353 12 6 0 -2.354668 1.175527 -1.231439 13 6 0 -2.198654 0.504603 -2.438065 14 1 0 -2.267983 2.247888 -1.231320 15 1 0 -2.291527 1.055760 -3.357483 16 1 0 -2.524762 -0.516486 -2.509018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 H 1.074221 1.801493 0.000000 4 C 1.389172 2.130099 2.127484 0.000000 5 C 2.412271 3.378414 2.705927 1.389377 0.000000 6 H 2.121052 2.437032 3.056346 1.075840 2.121548 7 H 3.378635 4.251869 3.757140 2.130662 1.075991 8 H 2.705112 3.756472 2.556031 2.127363 1.074264 9 C 2.021350 2.457452 2.392450 2.677781 3.146918 10 H 2.457685 2.632468 2.544636 3.480154 4.036003 11 H 2.392072 2.544039 3.105829 2.778072 3.449220 12 C 2.677589 3.479845 2.778006 2.879405 2.676434 13 C 3.147009 4.036311 3.448942 2.676739 2.019958 14 H 3.200902 4.043991 2.923653 3.574607 3.199323 15 H 4.037245 5.000299 4.166587 3.479788 2.457022 16 H 3.447220 4.163381 4.022788 2.776012 2.391714 6 7 8 9 10 6 H 0.000000 7 H 2.438400 0.000000 8 H 3.056667 1.801665 0.000000 9 C 3.201033 4.036812 3.446801 0.000000 10 H 4.044423 4.999768 4.162573 1.076034 0.000000 11 H 2.923699 4.166724 4.022713 1.074113 1.801477 12 C 3.574453 3.478663 2.775326 1.389205 2.129879 13 C 3.199594 2.455758 2.391115 2.412805 3.378644 14 H 4.424755 4.041924 2.920249 2.120922 2.436360 15 H 4.043040 2.630063 2.545274 3.378815 4.251494 16 H 2.920972 2.544797 3.105711 2.705507 3.756764 11 12 13 14 15 11 H 0.000000 12 C 2.127773 0.000000 13 C 2.707182 1.389398 0.000000 14 H 3.056406 1.075859 2.121340 0.000000 15 H 3.758138 2.130351 1.075978 2.437682 0.000000 16 H 2.557373 2.126982 1.074246 3.056176 1.801735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979241 -1.204909 -0.256345 2 1 0 -1.303579 -2.123818 0.199930 3 1 0 -0.825049 -1.277936 -1.316931 4 6 0 -1.412825 0.002062 0.277532 5 6 0 -0.975111 1.207358 -0.257293 6 1 0 -1.805128 0.002810 1.279295 7 1 0 -1.296714 2.128045 0.197311 8 1 0 -0.819381 1.278088 -1.317854 9 6 0 0.976022 -1.207679 0.256290 10 1 0 1.298221 -2.127021 -0.200709 11 1 0 0.821277 -1.281175 1.316654 12 6 0 1.412636 -0.001593 -0.277204 13 6 0 0.978233 1.205125 0.257167 14 1 0 1.805139 -0.001846 -1.278909 15 1 0 1.303548 2.124469 -0.197482 16 1 0 0.823385 1.276197 1.317816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903487 4.0331203 2.4711518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7493002136 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000571 -0.000900 -0.008771 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321934 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000112906 -0.000036247 -0.000018000 2 1 0.000028766 0.000008684 -0.000008259 3 1 -0.000006883 0.000004637 -0.000029724 4 6 -0.000033979 0.000052791 0.000107225 5 6 -0.000262249 0.000143530 -0.000067098 6 1 -0.000018461 -0.000001807 -0.000043768 7 1 0.000109063 -0.000020202 0.000040459 8 1 0.000110662 -0.000060964 -0.000023512 9 6 -0.000039177 0.000151403 -0.000074781 10 1 -0.000023485 -0.000042761 -0.000012231 11 1 -0.000047612 -0.000065858 -0.000059637 12 6 0.000018697 0.000025617 0.000136184 13 6 0.000085546 -0.000168504 0.000154799 14 1 0.000016566 0.000003519 -0.000022517 15 1 -0.000007927 -0.000008192 0.000001093 16 1 -0.000042434 0.000014353 -0.000080233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262249 RMS 0.000077685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249966 RMS 0.000064425 Search for a saddle point. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16173 0.00699 0.00919 0.01426 0.01521 Eigenvalues --- 0.01717 0.01938 0.02042 0.02832 0.03000 Eigenvalues --- 0.04650 0.04921 0.05723 0.06385 0.07079 Eigenvalues --- 0.08696 0.11036 0.12470 0.12887 0.13199 Eigenvalues --- 0.13919 0.14209 0.15267 0.16240 0.19313 Eigenvalues --- 0.29386 0.30977 0.31601 0.34841 0.36840 Eigenvalues --- 0.37015 0.39103 0.39517 0.39933 0.40060 Eigenvalues --- 0.40380 0.40475 0.48834 0.50963 0.59966 Eigenvalues --- 0.72127 0.96182 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 R15 1 -0.28169 -0.25354 -0.24775 0.21714 0.21700 R3 D2 D17 D18 D32 1 0.21699 0.21328 -0.21102 0.19779 -0.19257 RFO step: Lambda0=5.234498480D-07 Lambda=-1.64853123D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111053 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00001 0.00000 -0.00001 -0.00001 2.03334 R2 2.02998 -0.00003 0.00000 0.00004 0.00004 2.03003 R3 2.62515 -0.00008 0.00000 0.00020 0.00020 2.62536 R4 3.81980 -0.00005 0.00000 -0.00177 -0.00177 3.81803 R5 4.52036 0.00004 0.00000 0.00046 0.00046 4.52082 R6 4.80754 0.00003 0.00000 0.00325 0.00325 4.81079 R7 4.52108 0.00000 0.00000 -0.00018 -0.00018 4.52089 R8 4.80866 0.00002 0.00000 0.00208 0.00208 4.81075 R9 2.62554 0.00008 0.00000 -0.00023 -0.00023 2.62531 R10 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R11 2.03333 -0.00002 0.00000 -0.00001 -0.00001 2.03332 R12 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R13 2.03341 -0.00002 0.00000 -0.00007 -0.00007 2.03334 R14 2.02978 0.00002 0.00000 0.00025 0.00025 2.03003 R15 2.62522 -0.00024 0.00000 0.00013 0.00013 2.62535 R16 2.62558 0.00002 0.00000 -0.00024 -0.00024 2.62534 R17 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R18 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R19 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 A1 1.98655 -0.00002 0.00000 -0.00005 -0.00005 1.98650 A2 2.07710 0.00006 0.00000 -0.00008 -0.00008 2.07702 A3 1.75469 -0.00001 0.00000 0.00061 0.00061 1.75531 A4 2.07522 -0.00002 0.00000 -0.00049 -0.00049 2.07473 A5 2.14008 0.00003 0.00000 0.00095 0.00095 2.14104 A6 1.77791 -0.00007 0.00000 -0.00028 -0.00028 1.77763 A7 1.58071 -0.00005 0.00000 -0.00119 -0.00119 1.57952 A8 1.27591 -0.00003 0.00000 -0.00152 -0.00152 1.27438 A9 2.10303 0.00003 0.00000 0.00010 0.00010 2.10314 A10 2.06266 0.00002 0.00000 0.00014 0.00014 2.06280 A11 2.06316 -0.00004 0.00000 -0.00030 -0.00030 2.06286 A12 2.07773 -0.00011 0.00000 -0.00065 -0.00065 2.07708 A13 2.07466 -0.00002 0.00000 -0.00011 -0.00011 2.07455 A14 1.98679 0.00001 0.00000 -0.00019 -0.00019 1.98661 A15 1.75494 0.00001 0.00000 0.00029 0.00029 1.75523 A16 1.77770 -0.00011 0.00000 -0.00009 -0.00009 1.77761 A17 2.13968 0.00004 0.00000 0.00130 0.00130 2.14098 A18 1.58037 -0.00006 0.00000 -0.00084 -0.00084 1.57953 A19 1.98662 -0.00001 0.00000 -0.00013 -0.00013 1.98650 A20 2.07665 0.00010 0.00000 0.00047 0.00047 2.07711 A21 2.07578 -0.00007 0.00000 -0.00107 -0.00107 2.07471 A22 1.27621 -0.00004 0.00000 -0.00178 -0.00178 1.27443 A23 2.10374 -0.00025 0.00000 -0.00065 -0.00065 2.10308 A24 2.06237 0.00013 0.00000 0.00047 0.00047 2.06284 A25 2.06277 0.00011 0.00000 0.00010 0.00010 2.06287 A26 2.07721 -0.00004 0.00000 -0.00004 -0.00004 2.07717 A27 2.07404 0.00008 0.00000 0.00082 0.00082 2.07486 A28 1.98695 -0.00006 0.00000 -0.00047 -0.00047 1.98648 D1 -1.45392 -0.00001 0.00000 -0.00045 -0.00045 -1.45437 D2 2.24392 -0.00007 0.00000 0.00064 0.00064 2.24456 D3 0.29762 -0.00001 0.00000 0.00201 0.00201 0.29963 D4 3.10128 0.00000 0.00000 0.00146 0.00146 3.10273 D5 0.31393 -0.00001 0.00000 0.00171 0.00171 0.31564 D6 -0.62545 0.00004 0.00000 0.00031 0.00031 -0.62514 D7 2.87038 0.00003 0.00000 0.00057 0.00057 2.87095 D8 1.19399 0.00003 0.00000 0.00093 0.00093 1.19492 D9 -1.59336 0.00002 0.00000 0.00119 0.00119 -1.59217 D10 1.61564 0.00004 0.00000 0.00041 0.00041 1.61605 D11 -1.17171 0.00003 0.00000 0.00067 0.00067 -1.17104 D12 1.03579 -0.00001 0.00000 -0.00220 -0.00220 1.03360 D13 -3.10292 0.00007 0.00000 -0.00162 -0.00162 -3.10454 D14 -3.10245 0.00003 0.00000 -0.00216 -0.00216 -3.10461 D15 -0.95798 0.00011 0.00000 -0.00158 -0.00158 -0.95956 D16 -3.10224 -0.00010 0.00000 -0.00060 -0.00060 -3.10284 D17 0.62382 0.00010 0.00000 0.00120 0.00120 0.62503 D18 -0.31499 -0.00008 0.00000 -0.00077 -0.00077 -0.31576 D19 -2.87211 0.00013 0.00000 0.00104 0.00104 -2.87108 D20 0.29772 0.00001 0.00000 0.00190 0.00190 0.29962 D21 -1.45396 -0.00003 0.00000 -0.00031 -0.00031 -1.45428 D22 2.24369 -0.00011 0.00000 0.00080 0.00080 2.24449 D23 1.19362 -0.00001 0.00000 0.00129 0.00129 1.19491 D24 -1.59375 0.00001 0.00000 0.00154 0.00155 -1.59221 D25 1.61514 0.00000 0.00000 0.00090 0.00090 1.61604 D26 -1.17223 0.00002 0.00000 0.00115 0.00115 -1.17107 D27 3.10088 -0.00002 0.00000 0.00178 0.00178 3.10266 D28 0.31351 0.00000 0.00000 0.00203 0.00203 0.31554 D29 -0.62547 0.00003 0.00000 0.00039 0.00039 -0.62508 D30 2.87035 0.00005 0.00000 0.00064 0.00064 2.87099 D31 -3.10317 0.00002 0.00000 0.00056 0.00056 -3.10261 D32 0.62464 0.00006 0.00000 0.00015 0.00015 0.62479 D33 -0.31588 -0.00001 0.00000 0.00038 0.00038 -0.31551 D34 -2.87126 0.00003 0.00000 -0.00003 -0.00003 -2.87129 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004034 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-5.625644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214712 0.108683 -0.027950 2 1 0 -0.122228 -0.442886 0.891282 3 1 0 0.112033 1.129503 0.043906 4 6 0 -0.059249 -0.562099 -1.234591 5 6 0 -0.217709 0.109645 -2.440279 6 1 0 -0.146548 -1.634401 -1.234883 7 1 0 -0.127429 -0.441103 -3.360207 8 1 0 0.108818 1.130546 -2.511906 9 6 0 -2.196069 0.504013 -0.025283 10 1 0 -2.286163 1.054732 0.894694 11 1 0 -2.522590 -0.516888 0.046490 12 6 0 -2.354552 1.175813 -1.230956 13 6 0 -2.199096 0.505023 -2.437582 14 1 0 -2.267284 2.248116 -1.230603 15 1 0 -2.291448 1.056468 -3.356901 16 1 0 -2.525501 -0.515906 -2.509458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074243 1.801481 0.000000 4 C 1.389280 2.130144 2.127300 0.000000 5 C 2.412331 3.378417 2.705552 1.389256 0.000000 6 H 2.121244 2.437391 3.056359 1.075850 2.121259 7 H 3.378435 4.251493 3.756611 2.130149 1.075984 8 H 2.705349 3.756429 2.555814 2.127164 1.074239 9 C 2.020413 2.457138 2.392354 2.676755 3.146687 10 H 2.457070 2.631633 2.545737 3.479532 4.036550 11 H 2.392317 2.545759 3.106742 2.776915 3.448048 12 C 2.676735 3.479563 2.776952 2.879022 2.676803 13 C 3.146617 4.036490 3.448054 2.676730 2.020453 14 H 3.199469 4.042914 2.921784 3.573898 3.199553 15 H 4.036465 5.000064 4.165038 3.479465 2.457045 16 H 3.447860 4.164864 4.022887 2.776656 2.392071 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.056293 1.801529 0.000000 9 C 3.199450 4.036612 3.447947 0.000000 10 H 4.042831 5.000184 4.164926 1.075995 0.000000 11 H 2.921699 4.165108 4.022901 1.074247 1.801481 12 C 3.573878 3.479685 2.776882 1.389273 2.130194 13 C 3.199465 2.457274 2.392336 2.412301 3.378435 14 H 4.423967 4.043031 2.921740 2.121264 2.437500 15 H 4.042813 2.631675 2.545738 3.378459 4.251598 16 H 2.921471 2.545608 3.106516 2.705529 3.756652 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 C 2.705469 1.389270 0.000000 14 H 3.056369 1.075849 2.121278 0.000000 15 H 3.756587 2.130227 1.075996 2.437571 0.000000 16 H 2.555950 2.127370 1.074245 3.056462 1.801471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976434 -1.206610 -0.256773 2 1 0 -1.299782 -2.126338 0.198547 3 1 0 -0.822318 -1.278382 -1.317478 4 6 0 -1.412450 -0.000648 0.277685 5 6 0 -0.977621 1.205720 -0.256759 6 1 0 -1.804210 -0.000874 1.279671 7 1 0 -1.301908 2.125154 0.198457 8 1 0 -0.823529 1.277431 -1.317467 9 6 0 0.977620 -1.205699 0.256784 10 1 0 1.301727 -2.125182 -0.198487 11 1 0 0.823522 -1.277555 1.317489 12 6 0 1.412495 0.000655 -0.277700 13 6 0 0.976482 1.206602 0.256768 14 1 0 1.804284 0.000819 -1.279674 15 1 0 1.299656 2.126416 -0.198498 16 1 0 0.822011 1.278394 1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907603 4.0337653 2.4717146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608452010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 -0.000069 -0.000907 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322462 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000001805 -0.000011249 0.000005035 2 1 -0.000002334 0.000003520 0.000000130 3 1 -0.000008776 0.000001792 -0.000000646 4 6 -0.000006275 -0.000010788 0.000003125 5 6 0.000035307 0.000007900 0.000032225 6 1 0.000001387 -0.000001508 -0.000001773 7 1 -0.000010909 0.000003208 -0.000007311 8 1 -0.000008559 0.000004496 -0.000019763 9 6 0.000015830 -0.000003513 0.000011778 10 1 -0.000004371 0.000001711 -0.000004088 11 1 0.000006333 0.000002400 0.000001007 12 6 -0.000002487 -0.000014308 -0.000020361 13 6 0.000013315 0.000001122 -0.000013537 14 1 -0.000001176 -0.000000836 -0.000003930 15 1 -0.000008047 0.000005128 0.000008203 16 1 -0.000017434 0.000010927 0.000009905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035307 RMS 0.000010813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028970 RMS 0.000009340 Search for a saddle point. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15465 0.00645 0.00882 0.01312 0.01508 Eigenvalues --- 0.01646 0.02005 0.02027 0.02890 0.03021 Eigenvalues --- 0.04714 0.04958 0.05702 0.06422 0.07076 Eigenvalues --- 0.08709 0.11118 0.12488 0.12909 0.13246 Eigenvalues --- 0.13913 0.14171 0.15258 0.16270 0.19376 Eigenvalues --- 0.29353 0.31075 0.31594 0.34835 0.36836 Eigenvalues --- 0.37022 0.39108 0.39523 0.39933 0.40064 Eigenvalues --- 0.40381 0.40476 0.48846 0.51122 0.60254 Eigenvalues --- 0.72350 0.96252 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D22 R3 1 -0.28448 -0.25355 -0.24817 0.21822 0.21597 R15 D2 D17 D32 D18 1 0.21461 0.21164 -0.20758 -0.19571 0.19106 RFO step: Lambda0=2.840865099D-09 Lambda=-5.16234187D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014120 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 3.81803 0.00001 0.00000 -0.00005 -0.00005 3.81798 R5 4.52082 0.00000 0.00000 -0.00014 -0.00014 4.52068 R6 4.81079 0.00000 0.00000 0.00000 0.00000 4.81079 R7 4.52089 0.00000 0.00000 -0.00032 -0.00032 4.52057 R8 4.81075 0.00000 0.00000 -0.00003 -0.00003 4.81072 R9 2.62531 0.00000 0.00000 0.00005 0.00005 2.62536 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R12 2.03002 0.00000 0.00000 0.00001 0.00001 2.03002 R13 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.62535 0.00002 0.00000 0.00000 0.00000 2.62534 R16 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03332 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98650 0.00000 0.00000 -0.00003 -0.00003 1.98646 A2 2.07702 0.00000 0.00000 0.00008 0.00008 2.07710 A3 1.75531 0.00000 0.00000 0.00001 0.00001 1.75532 A4 2.07473 -0.00001 0.00000 0.00007 0.00007 2.07480 A5 2.14104 0.00000 0.00000 -0.00014 -0.00014 2.14090 A6 1.77763 0.00001 0.00000 -0.00007 -0.00007 1.77755 A7 1.57952 0.00001 0.00000 -0.00012 -0.00012 1.57940 A8 1.27438 0.00000 0.00000 0.00012 0.00012 1.27450 A9 2.10314 -0.00001 0.00000 0.00000 0.00000 2.10313 A10 2.06280 0.00001 0.00000 0.00005 0.00005 2.06284 A11 2.06286 0.00001 0.00000 -0.00004 -0.00004 2.06282 A12 2.07708 0.00000 0.00000 0.00002 0.00002 2.07710 A13 2.07455 0.00003 0.00000 0.00026 0.00026 2.07481 A14 1.98661 -0.00002 0.00000 -0.00013 -0.00013 1.98647 A15 1.75523 0.00000 0.00000 0.00016 0.00016 1.75539 A16 1.77761 0.00002 0.00000 0.00002 0.00002 1.77764 A17 2.14098 0.00000 0.00000 -0.00001 -0.00001 2.14097 A18 1.57953 0.00001 0.00000 -0.00002 -0.00002 1.57951 A19 1.98650 0.00000 0.00000 0.00004 0.00004 1.98654 A20 2.07711 -0.00001 0.00000 -0.00006 -0.00006 2.07705 A21 2.07471 0.00000 0.00000 -0.00005 -0.00005 2.07466 A22 1.27443 0.00000 0.00000 -0.00001 -0.00001 1.27442 A23 2.10308 0.00003 0.00000 0.00004 0.00004 2.10312 A24 2.06284 -0.00001 0.00000 -0.00003 -0.00003 2.06281 A25 2.06287 -0.00001 0.00000 -0.00003 -0.00003 2.06284 A26 2.07717 -0.00001 0.00000 -0.00014 -0.00014 2.07703 A27 2.07486 -0.00002 0.00000 -0.00028 -0.00028 2.07458 A28 1.98648 0.00001 0.00000 0.00007 0.00007 1.98655 D1 -1.45437 0.00000 0.00000 0.00007 0.00007 -1.45430 D2 2.24456 0.00000 0.00000 -0.00017 -0.00017 2.24439 D3 0.29963 0.00000 0.00000 0.00005 0.00005 0.29969 D4 3.10273 0.00000 0.00000 0.00005 0.00005 3.10278 D5 0.31564 0.00000 0.00000 0.00004 0.00004 0.31568 D6 -0.62514 0.00000 0.00000 0.00027 0.00027 -0.62488 D7 2.87095 0.00000 0.00000 0.00025 0.00025 2.87121 D8 1.19492 0.00000 0.00000 0.00005 0.00005 1.19497 D9 -1.59217 0.00000 0.00000 0.00004 0.00004 -1.59213 D10 1.61605 0.00000 0.00000 0.00004 0.00004 1.61610 D11 -1.17104 0.00000 0.00000 0.00003 0.00003 -1.17101 D12 1.03360 0.00000 0.00000 -0.00013 -0.00013 1.03347 D13 -3.10454 0.00000 0.00000 -0.00013 -0.00013 -3.10467 D14 -3.10461 0.00001 0.00000 -0.00006 -0.00006 -3.10467 D15 -0.95956 0.00000 0.00000 -0.00006 -0.00006 -0.95962 D16 -3.10284 0.00001 0.00000 0.00017 0.00017 -3.10266 D17 0.62503 -0.00001 0.00000 -0.00007 -0.00007 0.62496 D18 -0.31576 0.00001 0.00000 0.00020 0.00020 -0.31556 D19 -2.87108 -0.00001 0.00000 -0.00004 -0.00004 -2.87111 D20 0.29962 0.00000 0.00000 0.00010 0.00010 0.29972 D21 -1.45428 0.00000 0.00000 -0.00011 -0.00011 -1.45439 D22 2.24449 0.00002 0.00000 0.00003 0.00003 2.24452 D23 1.19491 0.00001 0.00000 0.00001 0.00001 1.19491 D24 -1.59221 0.00000 0.00000 0.00009 0.00009 -1.59211 D25 1.61604 0.00001 0.00000 0.00003 0.00003 1.61608 D26 -1.17107 0.00000 0.00000 0.00012 0.00012 -1.17095 D27 3.10266 0.00002 0.00000 0.00019 0.00019 3.10285 D28 0.31554 0.00001 0.00000 0.00028 0.00028 0.31582 D29 -0.62508 0.00001 0.00000 0.00007 0.00007 -0.62501 D30 2.87099 0.00000 0.00000 0.00016 0.00016 2.87115 D31 -3.10261 -0.00001 0.00000 -0.00017 -0.00017 -3.10279 D32 0.62479 0.00001 0.00000 0.00044 0.00044 0.62523 D33 -0.31551 0.00000 0.00000 -0.00026 -0.00026 -0.31577 D34 -2.87129 0.00002 0.00000 0.00035 0.00035 -2.87093 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.439233D-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(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R6 R(2,11) 2.5458 -DE/DX = 0.0 ! ! R7 R(3,9) 2.3924 -DE/DX = 0.0 ! ! R8 R(3,10) 2.5457 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0043 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5716 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8733 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.6723 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8505 -DE/DX = 0.0 ! ! A7 A(4,1,11) 90.4998 -DE/DX = 0.0 ! ! A8 A(1,3,10) 73.0168 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.5008 -DE/DX = 0.0 ! ! A10 A(1,4,6) 118.1896 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1929 -DE/DX = 0.0 ! ! A12 A(4,5,7) 119.0078 -DE/DX = 0.0 ! ! A13 A(4,5,8) 118.863 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8241 -DE/DX = 0.0 ! ! A15 A(1,9,10) 100.5672 -DE/DX = 0.0 ! ! A16 A(1,9,12) 101.8496 -DE/DX = 0.0 ! ! A17 A(3,9,11) 122.6691 -DE/DX = 0.0 ! ! A18 A(3,9,12) 90.5001 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8179 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0097 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8722 -DE/DX = 0.0 ! ! A22 A(2,11,9) 73.0194 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4978 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.1921 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1937 -DE/DX = 0.0 ! ! A26 A(12,13,15) 119.013 -DE/DX = 0.0 ! ! A27 A(12,13,16) 118.8805 -DE/DX = 0.0 ! ! A28 A(15,13,16) 113.817 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) -83.329 -DE/DX = 0.0 ! ! D2 D(4,1,3,10) 128.6039 -DE/DX = 0.0 ! ! D3 D(11,1,3,10) 17.1678 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.7735 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 18.0849 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -35.818 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 164.4934 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 68.4638 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -91.2248 -DE/DX = 0.0 ! ! D10 D(11,1,4,5) 92.5931 -DE/DX = 0.0 ! ! D11 D(11,1,4,6) -67.0954 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) 59.2207 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.877 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8809 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9786 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7794 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8115 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -18.0915 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -164.5006 -DE/DX = 0.0 ! ! D20 D(3,9,11,2) 17.1668 -DE/DX = 0.0 ! ! D21 D(10,9,11,2) -83.324 -DE/DX = 0.0 ! ! D22 D(12,9,11,2) 128.5998 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) 68.4632 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) -91.2266 -DE/DX = 0.0 ! ! D25 D(3,9,12,13) 92.5924 -DE/DX = 0.0 ! ! D26 D(3,9,12,14) -67.0975 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) 177.7692 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) 18.0793 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) -35.8146 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) 164.4955 -DE/DX = 0.0 ! ! D31 D(9,12,13,15) -177.7667 -DE/DX = 0.0 ! ! D32 D(9,12,13,16) 35.7978 -DE/DX = 0.0 ! ! D33 D(14,12,13,15) -18.0772 -DE/DX = 0.0 ! ! D34 D(14,12,13,16) -164.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214712 0.108683 -0.027950 2 1 0 -0.122228 -0.442886 0.891282 3 1 0 0.112033 1.129503 0.043906 4 6 0 -0.059249 -0.562099 -1.234591 5 6 0 -0.217709 0.109645 -2.440279 6 1 0 -0.146548 -1.634401 -1.234883 7 1 0 -0.127429 -0.441103 -3.360207 8 1 0 0.108818 1.130546 -2.511906 9 6 0 -2.196069 0.504013 -0.025283 10 1 0 -2.286163 1.054732 0.894694 11 1 0 -2.522590 -0.516888 0.046490 12 6 0 -2.354552 1.175813 -1.230956 13 6 0 -2.199096 0.505023 -2.437582 14 1 0 -2.267284 2.248116 -1.230603 15 1 0 -2.291448 1.056468 -3.356901 16 1 0 -2.525501 -0.515906 -2.509458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074243 1.801481 0.000000 4 C 1.389280 2.130144 2.127300 0.000000 5 C 2.412331 3.378417 2.705552 1.389256 0.000000 6 H 2.121244 2.437391 3.056359 1.075850 2.121259 7 H 3.378435 4.251493 3.756611 2.130149 1.075984 8 H 2.705349 3.756429 2.555814 2.127164 1.074239 9 C 2.020413 2.457138 2.392354 2.676755 3.146687 10 H 2.457070 2.631633 2.545737 3.479532 4.036550 11 H 2.392317 2.545759 3.106742 2.776915 3.448048 12 C 2.676735 3.479563 2.776952 2.879022 2.676803 13 C 3.146617 4.036490 3.448054 2.676730 2.020453 14 H 3.199469 4.042914 2.921784 3.573898 3.199553 15 H 4.036465 5.000064 4.165038 3.479465 2.457045 16 H 3.447860 4.164864 4.022887 2.776656 2.392071 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.056293 1.801529 0.000000 9 C 3.199450 4.036612 3.447947 0.000000 10 H 4.042831 5.000184 4.164926 1.075995 0.000000 11 H 2.921699 4.165108 4.022901 1.074247 1.801481 12 C 3.573878 3.479685 2.776882 1.389273 2.130194 13 C 3.199465 2.457274 2.392336 2.412301 3.378435 14 H 4.423967 4.043031 2.921740 2.121264 2.437500 15 H 4.042813 2.631675 2.545738 3.378459 4.251598 16 H 2.921471 2.545608 3.106516 2.705529 3.756652 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 C 2.705469 1.389270 0.000000 14 H 3.056369 1.075849 2.121278 0.000000 15 H 3.756587 2.130227 1.075996 2.437571 0.000000 16 H 2.555950 2.127370 1.074245 3.056462 1.801471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976434 -1.206610 -0.256773 2 1 0 -1.299782 -2.126338 0.198547 3 1 0 -0.822318 -1.278382 -1.317478 4 6 0 -1.412450 -0.000648 0.277685 5 6 0 -0.977621 1.205720 -0.256759 6 1 0 -1.804210 -0.000874 1.279671 7 1 0 -1.301908 2.125154 0.198457 8 1 0 -0.823529 1.277431 -1.317467 9 6 0 0.977620 -1.205699 0.256784 10 1 0 1.301727 -2.125182 -0.198487 11 1 0 0.823522 -1.277555 1.317489 12 6 0 1.412495 0.000655 -0.277700 13 6 0 0.976482 1.206602 0.256768 14 1 0 1.804284 0.000819 -1.279674 15 1 0 1.299656 2.126416 -0.198498 16 1 0 0.822011 1.278394 1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907603 4.0337653 2.4717146 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61263 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77718 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373152 0.387642 0.397081 0.438438 -0.112859 -0.042380 2 H 0.387642 0.471768 -0.024077 -0.044485 0.003386 -0.002379 3 H 0.397081 -0.024077 0.474402 -0.049730 0.000554 0.002274 4 C 0.438438 -0.044485 -0.049730 5.303781 0.438448 0.407688 5 C -0.112859 0.003386 0.000554 0.438448 5.373205 -0.042378 6 H -0.042380 -0.002379 0.002274 0.407688 -0.042378 0.468743 7 H 0.003386 -0.000062 -0.000042 -0.044481 0.387649 -0.002378 8 H 0.000554 -0.000042 0.001856 -0.049753 0.397087 0.002275 9 C 0.093348 -0.010551 -0.020999 -0.055810 -0.018448 0.000217 10 H -0.010554 -0.000292 -0.000563 0.001083 0.000187 -0.000016 11 H -0.021001 -0.000563 0.000959 -0.006387 0.000460 0.000398 12 C -0.055818 0.001083 -0.006386 -0.052660 -0.055807 0.000010 13 C -0.018451 0.000187 0.000460 -0.055813 0.093283 0.000216 14 H 0.000217 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010551 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006392 -0.021014 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093348 -0.010554 -0.021001 -0.055818 2 H -0.000062 -0.000042 -0.010551 -0.000292 -0.000563 0.001083 3 H -0.000042 0.001856 -0.020999 -0.000563 0.000959 -0.006386 4 C -0.044481 -0.049753 -0.055810 0.001083 -0.006387 -0.052660 5 C 0.387649 0.397087 -0.018448 0.000187 0.000460 -0.055807 6 H -0.002378 0.002275 0.000217 -0.000016 0.000398 0.000010 7 H 0.471744 -0.024070 0.000187 0.000000 -0.000011 0.001083 8 H -0.024070 0.474404 0.000461 -0.000011 -0.000005 -0.006387 9 C 0.000187 0.000461 5.373125 0.387642 0.397084 0.438424 10 H 0.000000 -0.000011 0.387642 0.471754 -0.024076 -0.044477 11 H -0.000011 -0.000005 0.397084 -0.024076 0.474395 -0.049733 12 C 0.001083 -0.006387 0.438424 -0.044477 -0.049733 5.303748 13 C -0.010546 -0.020999 -0.112867 0.003386 0.000554 0.438493 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407690 15 H -0.000292 -0.000563 0.003385 -0.000062 -0.000042 -0.044473 16 H -0.000563 0.000959 0.000556 -0.000042 0.001855 -0.049719 13 14 15 16 1 C -0.018451 0.000217 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000398 -0.000011 -0.000005 4 C -0.055813 0.000010 0.001083 -0.006392 5 C 0.093283 0.000216 -0.010551 -0.021014 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000292 -0.000563 8 H -0.020999 0.000398 -0.000563 0.000959 9 C -0.112867 -0.042373 0.003385 0.000556 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001855 12 C 0.438493 0.407690 -0.044473 -0.049719 13 C 5.373123 -0.042370 0.387641 0.397084 14 H -0.042370 0.468713 -0.002377 0.002273 15 H 0.387641 -0.002377 0.471745 -0.024077 16 H 0.397084 0.002273 -0.024077 0.474385 Mulliken charges: 1 1 C -0.433403 2 H 0.218412 3 H 0.223828 4 C -0.225022 5 C -0.433419 6 H 0.207323 7 H 0.218412 8 H 0.223836 9 C -0.433381 10 H 0.218420 11 H 0.223838 12 C -0.225071 13 C -0.433382 14 H 0.207337 15 H 0.218423 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008837 4 C -0.017699 5 C 0.008830 9 C 0.008876 12 C -0.017734 13 C 0.008890 Electronic spatial extent (au): = 569.8779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6420 ZZ= -36.8764 XY= -0.0047 XZ= -2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3226 ZZ= 2.0882 XY= -0.0047 XZ= -2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0011 ZZZ= -0.0003 XYY= -0.0008 XXY= -0.0005 XXZ= -0.0010 XZZ= -0.0005 YZZ= -0.0006 YYZ= 0.0006 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6390 YYYY= -308.2092 ZZZZ= -86.4991 XXXY= -0.0320 XXXZ= -13.2353 YYYX= -0.0110 YYYZ= -0.0044 ZZZX= -2.6544 ZZZY= -0.0006 XXYY= -111.4785 XXZZ= -73.4623 YYZZ= -68.8259 XXYZ= -0.0029 YYXZ= -4.0253 ZZXY= -0.0014 N-N= 2.317608452010D+02 E-N=-1.001862516897D+03 KE= 2.312267442876D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|KK2311|26-Nov-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||KK_TS_Be rny_chair||0,1|C,-0.2147117748,0.108683057,-0.0279497841|H,-0.12222756 85,-0.4428862521,0.8912820599|H,0.1120332599,1.1295028845,0.0439055429 |C,-0.0592488852,-0.5620987263,-1.2345905563|C,-0.2177086746,0.1096446 224,-2.4402785507|H,-0.1465477207,-1.6344009164,-1.2348826951|H,-0.127 4288592,-0.4411032915,-3.3602072175|H,0.1088179937,1.1305455181,-2.511 9061009|C,-2.1960687201,0.5040132967,-0.0252832217|H,-2.2861634081,1.0 547320627,0.894693549|H,-2.522589528,-0.5168875276,0.0464898348|C,-2.3 545523609,1.1758127746,-1.2309564665|C,-2.199096309,0.5050232567,-2.43 75824735|H,-2.2672843749,2.2481160727,-1.2306027557|H,-2.2914483909,1. 0564678404,-3.3569012729|H,-2.5255007587,-0.5159056221,-2.5094582217|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.755e-009|RMS F=1.081e-005|Dipole=0.000096,-0.0000575,0.0000063|Quadrupole=-4.137448 4,1.6671877,2.4702606,1.2706055,0.0085331,-0.0015574|PG=C01 [X(C6H10)] ||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 17:06:52 2013. 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=2,116=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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" ----------------- KK_TS_Berny_chair ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2147117748,0.108683057,-0.0279497841 H,0,-0.1222275685,-0.4428862521,0.8912820599 H,0,0.1120332599,1.1295028845,0.0439055429 C,0,-0.0592488852,-0.5620987263,-1.2345905563 C,0,-0.2177086746,0.1096446224,-2.4402785507 H,0,-0.1465477207,-1.6344009164,-1.2348826951 H,0,-0.1274288592,-0.4411032915,-3.3602072175 H,0,0.1088179937,1.1305455181,-2.5119061009 C,0,-2.1960687201,0.5040132967,-0.0252832217 H,0,-2.2861634081,1.0547320627,0.894693549 H,0,-2.522589528,-0.5168875276,0.0464898348 C,0,-2.3545523609,1.1758127746,-1.2309564665 C,0,-2.199096309,0.5050232567,-2.4375824735 H,0,-2.2672843749,2.2481160727,-1.2306027557 H,0,-2.2914483909,1.0564678404,-3.3569012729 H,0,-2.5255007587,-0.5159056221,-2.5094582217 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(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.3923 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.5458 calculate D2E/DX2 analytically ! ! R7 R(3,9) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.5457 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.818 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0043 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5716 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8733 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 122.6723 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8505 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 90.4998 calculate D2E/DX2 analytically ! ! A8 A(1,3,10) 73.0168 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.5008 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 118.1896 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 118.1929 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 119.0078 calculate D2E/DX2 analytically ! ! A13 A(4,5,8) 118.863 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8241 calculate D2E/DX2 analytically ! ! A15 A(1,9,10) 100.5672 calculate D2E/DX2 analytically ! ! A16 A(1,9,12) 101.8496 calculate D2E/DX2 analytically ! ! A17 A(3,9,11) 122.6691 calculate D2E/DX2 analytically ! ! A18 A(3,9,12) 90.5001 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8179 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0097 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8722 calculate D2E/DX2 analytically ! ! A22 A(2,11,9) 73.0194 calculate D2E/DX2 analytically ! ! A23 A(9,12,13) 120.4978 calculate D2E/DX2 analytically ! ! A24 A(9,12,14) 118.1921 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 118.1937 calculate D2E/DX2 analytically ! ! A26 A(12,13,15) 119.013 calculate D2E/DX2 analytically ! ! A27 A(12,13,16) 118.8805 calculate D2E/DX2 analytically ! ! A28 A(15,13,16) 113.817 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,10) -83.329 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,10) 128.6039 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,10) 17.1678 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 177.7735 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 18.0849 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -35.818 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 164.4934 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 68.4638 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -91.2248 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,5) 92.5931 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,6) -67.0954 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,10) 59.2207 calculate D2E/DX2 analytically ! ! D13 D(2,1,9,12) -177.877 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -177.8809 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9786 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7794 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8115 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,7) -18.0915 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,8) -164.5006 calculate D2E/DX2 analytically ! ! D20 D(3,9,11,2) 17.1668 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,2) -83.324 calculate D2E/DX2 analytically ! ! D22 D(12,9,11,2) 128.5998 calculate D2E/DX2 analytically ! ! D23 D(1,9,12,13) 68.4632 calculate D2E/DX2 analytically ! ! D24 D(1,9,12,14) -91.2266 calculate D2E/DX2 analytically ! ! D25 D(3,9,12,13) 92.5924 calculate D2E/DX2 analytically ! ! D26 D(3,9,12,14) -67.0975 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,13) 177.7692 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,14) 18.0793 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,13) -35.8146 calculate D2E/DX2 analytically ! ! D30 D(11,9,12,14) 164.4955 calculate D2E/DX2 analytically ! ! D31 D(9,12,13,15) -177.7667 calculate D2E/DX2 analytically ! ! D32 D(9,12,13,16) 35.7978 calculate D2E/DX2 analytically ! ! D33 D(14,12,13,15) -18.0772 calculate D2E/DX2 analytically ! ! D34 D(14,12,13,16) -164.5126 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 -0.214712 0.108683 -0.027950 2 1 0 -0.122228 -0.442886 0.891282 3 1 0 0.112033 1.129503 0.043906 4 6 0 -0.059249 -0.562099 -1.234591 5 6 0 -0.217709 0.109645 -2.440279 6 1 0 -0.146548 -1.634401 -1.234883 7 1 0 -0.127429 -0.441103 -3.360207 8 1 0 0.108818 1.130546 -2.511906 9 6 0 -2.196069 0.504013 -0.025283 10 1 0 -2.286163 1.054732 0.894694 11 1 0 -2.522590 -0.516888 0.046490 12 6 0 -2.354552 1.175813 -1.230956 13 6 0 -2.199096 0.505023 -2.437582 14 1 0 -2.267284 2.248116 -1.230603 15 1 0 -2.291448 1.056468 -3.356901 16 1 0 -2.525501 -0.515906 -2.509458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074243 1.801481 0.000000 4 C 1.389280 2.130144 2.127300 0.000000 5 C 2.412331 3.378417 2.705552 1.389256 0.000000 6 H 2.121244 2.437391 3.056359 1.075850 2.121259 7 H 3.378435 4.251493 3.756611 2.130149 1.075984 8 H 2.705349 3.756429 2.555814 2.127164 1.074239 9 C 2.020413 2.457138 2.392354 2.676755 3.146687 10 H 2.457070 2.631633 2.545737 3.479532 4.036550 11 H 2.392317 2.545759 3.106742 2.776915 3.448048 12 C 2.676735 3.479563 2.776952 2.879022 2.676803 13 C 3.146617 4.036490 3.448054 2.676730 2.020453 14 H 3.199469 4.042914 2.921784 3.573898 3.199553 15 H 4.036465 5.000064 4.165038 3.479465 2.457045 16 H 3.447860 4.164864 4.022887 2.776656 2.392071 6 7 8 9 10 6 H 0.000000 7 H 2.437484 0.000000 8 H 3.056293 1.801529 0.000000 9 C 3.199450 4.036612 3.447947 0.000000 10 H 4.042831 5.000184 4.164926 1.075995 0.000000 11 H 2.921699 4.165108 4.022901 1.074247 1.801481 12 C 3.573878 3.479685 2.776882 1.389273 2.130194 13 C 3.199465 2.457274 2.392336 2.412301 3.378435 14 H 4.423967 4.043031 2.921740 2.121264 2.437500 15 H 4.042813 2.631675 2.545738 3.378459 4.251598 16 H 2.921471 2.545608 3.106516 2.705529 3.756652 11 12 13 14 15 11 H 0.000000 12 C 2.127285 0.000000 13 C 2.705469 1.389270 0.000000 14 H 3.056369 1.075849 2.121278 0.000000 15 H 3.756587 2.130227 1.075996 2.437571 0.000000 16 H 2.555950 2.127370 1.074245 3.056462 1.801471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976434 -1.206610 -0.256773 2 1 0 -1.299782 -2.126338 0.198547 3 1 0 -0.822318 -1.278382 -1.317478 4 6 0 -1.412450 -0.000648 0.277685 5 6 0 -0.977621 1.205720 -0.256759 6 1 0 -1.804210 -0.000874 1.279671 7 1 0 -1.301908 2.125154 0.198457 8 1 0 -0.823529 1.277431 -1.317467 9 6 0 0.977620 -1.205699 0.256784 10 1 0 1.301727 -2.125182 -0.198487 11 1 0 0.823522 -1.277555 1.317489 12 6 0 1.412495 0.000655 -0.277700 13 6 0 0.976482 1.206602 0.256768 14 1 0 1.804284 0.000819 -1.279674 15 1 0 1.299656 2.126416 -0.198498 16 1 0 0.822011 1.278394 1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907603 4.0337653 2.4717146 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7608452010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\chair\opt1 berny\KK_TS_berny_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322462 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.31D-10 5.51D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-11 1.48D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-12 4.45D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-14 8.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-15 Solved reduced A of dimension 30 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= 1.45D+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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12130 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61263 1.62740 1.67685 Alpha virt. eigenvalues -- 1.77718 1.95842 2.00061 2.28239 2.30813 Alpha virt. eigenvalues -- 2.75420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373152 0.387642 0.397081 0.438438 -0.112859 -0.042380 2 H 0.387642 0.471768 -0.024077 -0.044485 0.003386 -0.002379 3 H 0.397081 -0.024077 0.474402 -0.049730 0.000554 0.002274 4 C 0.438438 -0.044485 -0.049730 5.303781 0.438448 0.407688 5 C -0.112859 0.003386 0.000554 0.438448 5.373205 -0.042378 6 H -0.042380 -0.002379 0.002274 0.407688 -0.042378 0.468743 7 H 0.003386 -0.000062 -0.000042 -0.044481 0.387649 -0.002378 8 H 0.000554 -0.000042 0.001856 -0.049753 0.397087 0.002275 9 C 0.093348 -0.010551 -0.020999 -0.055810 -0.018448 0.000217 10 H -0.010554 -0.000292 -0.000563 0.001083 0.000187 -0.000016 11 H -0.021001 -0.000563 0.000959 -0.006387 0.000460 0.000398 12 C -0.055818 0.001083 -0.006386 -0.052660 -0.055807 0.000010 13 C -0.018451 0.000187 0.000460 -0.055813 0.093283 0.000216 14 H 0.000217 -0.000016 0.000398 0.000010 0.000216 0.000004 15 H 0.000187 0.000000 -0.000011 0.001083 -0.010551 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006392 -0.021014 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093348 -0.010554 -0.021001 -0.055818 2 H -0.000062 -0.000042 -0.010551 -0.000292 -0.000563 0.001083 3 H -0.000042 0.001856 -0.020999 -0.000563 0.000959 -0.006386 4 C -0.044481 -0.049753 -0.055810 0.001083 -0.006387 -0.052660 5 C 0.387649 0.397087 -0.018448 0.000187 0.000460 -0.055807 6 H -0.002378 0.002275 0.000217 -0.000016 0.000398 0.000010 7 H 0.471744 -0.024070 0.000187 0.000000 -0.000011 0.001083 8 H -0.024070 0.474404 0.000461 -0.000011 -0.000005 -0.006387 9 C 0.000187 0.000461 5.373125 0.387642 0.397084 0.438424 10 H 0.000000 -0.000011 0.387642 0.471754 -0.024076 -0.044477 11 H -0.000011 -0.000005 0.397084 -0.024076 0.474395 -0.049733 12 C 0.001083 -0.006387 0.438424 -0.044477 -0.049733 5.303748 13 C -0.010546 -0.020999 -0.112867 0.003386 0.000554 0.438493 14 H -0.000016 0.000398 -0.042373 -0.002378 0.002274 0.407690 15 H -0.000292 -0.000563 0.003385 -0.000062 -0.000042 -0.044473 16 H -0.000563 0.000959 0.000556 -0.000042 0.001855 -0.049719 13 14 15 16 1 C -0.018451 0.000217 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000460 0.000398 -0.000011 -0.000005 4 C -0.055813 0.000010 0.001083 -0.006392 5 C 0.093283 0.000216 -0.010551 -0.021014 6 H 0.000216 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000292 -0.000563 8 H -0.020999 0.000398 -0.000563 0.000959 9 C -0.112867 -0.042373 0.003385 0.000556 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000554 0.002274 -0.000042 0.001855 12 C 0.438493 0.407690 -0.044473 -0.049719 13 C 5.373123 -0.042370 0.387641 0.397084 14 H -0.042370 0.468713 -0.002377 0.002273 15 H 0.387641 -0.002377 0.471745 -0.024077 16 H 0.397084 0.002273 -0.024077 0.474385 Mulliken charges: 1 1 C -0.433403 2 H 0.218412 3 H 0.223828 4 C -0.225022 5 C -0.433419 6 H 0.207323 7 H 0.218412 8 H 0.223836 9 C -0.433381 10 H 0.218420 11 H 0.223838 12 C -0.225071 13 C -0.433382 14 H 0.207337 15 H 0.218423 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008837 4 C -0.017699 5 C 0.008830 9 C 0.008876 12 C -0.017734 13 C 0.008890 APT charges: 1 1 C 0.084171 2 H 0.018018 3 H -0.009730 4 C -0.212456 5 C 0.084193 6 H 0.027444 7 H 0.018034 8 H -0.009730 9 C 0.084270 10 H 0.018021 11 H -0.009729 12 C -0.212499 13 C 0.084192 14 H 0.027465 15 H 0.018043 16 H -0.009707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092460 4 C -0.185012 5 C 0.092497 9 C 0.092562 12 C -0.185034 13 C 0.092527 Electronic spatial extent (au): = 569.8779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3753 YY= -35.6420 ZZ= -36.8764 XY= -0.0047 XZ= -2.0252 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3226 ZZ= 2.0882 XY= -0.0047 XZ= -2.0252 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0020 YYY= 0.0011 ZZZ= -0.0003 XYY= -0.0008 XXY= -0.0005 XXZ= -0.0010 XZZ= -0.0005 YZZ= -0.0006 YYZ= 0.0006 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6390 YYYY= -308.2092 ZZZZ= -86.4991 XXXY= -0.0320 XXXZ= -13.2353 YYYX= -0.0110 YYYZ= -0.0044 ZZZX= -2.6544 ZZZY= -0.0006 XXYY= -111.4785 XXZZ= -73.4623 YYZZ= -68.8259 XXYZ= -0.0029 YYXZ= -4.0253 ZZXY= -0.0014 N-N= 2.317608452010D+02 E-N=-1.001862517307D+03 KE= 2.312267444179D+02 Exact polarizability: 64.160 -0.004 70.939 -5.803 -0.002 49.765 Approx polarizability: 63.868 -0.004 69.189 -7.399 -0.003 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9268 -1.9832 -0.0007 0.0002 0.0004 0.5429 Low frequencies --- 2.5975 209.5607 396.0094 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0470811 2.5575626 0.4527701 Diagonal vibrational hyperpolarizability: 0.0042848 -0.0124168 0.0030872 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 A A A Frequencies -- -817.9268 209.5607 396.0094 Red. masses -- 9.8864 2.2190 6.7654 Frc consts -- 3.8969 0.0574 0.6251 IR Inten -- 5.8610 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9135 Depolar (P) -- 0.2258 0.7163 0.3840 Depolar (U) -- 0.3684 0.8347 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2068 422.0446 497.1020 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0001 6.3563 0.0000 Raman Activ -- 17.2178 0.0002 3.8800 Depolar (P) -- 0.7500 0.7492 0.5424 Depolar (U) -- 0.8571 0.8566 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 3 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0989 574.8101 876.1938 Red. masses -- 1.5775 2.6372 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2921 0.0000 171.7158 Raman Activ -- 0.0000 36.2141 0.0066 Depolar (P) -- 0.7269 0.7495 0.7221 Depolar (U) -- 0.8419 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.37 -0.03 0.12 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.15 -0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.34 0.00 0.18 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.37 0.03 0.12 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.15 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.35 0.03 0.11 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.01 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.32 0.00 0.17 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.35 -0.03 0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6649 905.2435 909.6592 Red. masses -- 1.3914 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.1159 30.2137 0.0001 Raman Activ -- 9.7440 0.0000 0.7408 Depolar (P) -- 0.7222 0.2754 0.7500 Depolar (U) -- 0.8387 0.4319 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 -0.30 -0.02 -0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 3 1 0.13 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 4 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.30 0.02 -0.15 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 0.13 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 0.32 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 11 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.32 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1681 1087.1570 1097.1223 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4778 0.0000 38.3935 Raman Activ -- 0.0000 36.4239 0.0000 Depolar (P) -- 0.5627 0.1282 0.7276 Depolar (U) -- 0.7202 0.2273 0.8423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 3 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4333 1135.3477 1137.3275 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0001 4.2929 2.7765 Raman Activ -- 3.5600 0.0000 0.0000 Depolar (P) -- 0.7500 0.2428 0.4464 Depolar (U) -- 0.8571 0.3908 0.6173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 0.26 0.16 -0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9354 1221.9926 1247.3674 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9845 12.6100 7.7119 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1595 1367.8297 1391.5559 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1358 IR Inten -- 6.2012 2.9400 0.0000 Raman Activ -- 0.0000 0.0000 23.8884 Depolar (P) -- 0.7482 0.7238 0.2108 Depolar (U) -- 0.8559 0.8397 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 3 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8597 1414.4181 1575.2070 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3127 2.0477 IR Inten -- 0.0000 1.1722 4.9095 Raman Activ -- 26.1136 0.0001 0.0000 Depolar (P) -- 0.7500 0.5214 0.3708 Depolar (U) -- 0.8571 0.6854 0.5410 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9497 1677.7076 1679.4515 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1984 11.5287 Raman Activ -- 18.3147 0.0000 0.0030 Depolar (P) -- 0.7500 0.7006 0.7474 Depolar (U) -- 0.8571 0.8239 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.33 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 31 32 33 A A A Frequencies -- 1680.6964 1731.9795 3299.1868 Red. masses -- 1.2185 2.5164 1.0604 Frc consts -- 2.0280 4.4476 6.8005 IR Inten -- 0.0018 0.0000 18.9888 Raman Activ -- 18.7489 3.3278 0.0847 Depolar (P) -- 0.7470 0.7500 0.7410 Depolar (U) -- 0.8552 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.33 -0.17 3 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.27 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 0.10 -0.31 -0.16 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.24 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 11 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.10 0.31 -0.16 16 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 34 35 36 A A A Frequencies -- 3299.6678 3303.9895 3306.0303 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8393 6.8073 IR Inten -- 0.0328 0.0035 42.1420 Raman Activ -- 48.5946 149.1737 0.0105 Depolar (P) -- 0.7500 0.2682 0.3444 Depolar (U) -- 0.8571 0.4230 0.5123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.10 -0.31 0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 3 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 0.06 0.02 -0.34 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.10 0.31 0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 11 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 0.05 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 0.34 -0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.06 0.01 0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8883 3319.4652 3372.4781 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4692 IR Inten -- 26.5585 0.0001 6.2471 Raman Activ -- 0.0013 319.9216 0.0048 Depolar (P) -- 0.0811 0.1416 0.7025 Depolar (U) -- 0.1501 0.2481 0.8253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 3 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 11 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.1098 3378.4671 3382.9871 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4994 IR Inten -- 0.0014 0.0018 43.2909 Raman Activ -- 124.6943 93.3616 0.0073 Depolar (P) -- 0.6437 0.7493 0.6940 Depolar (U) -- 0.7832 0.8567 0.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 -0.10 -0.30 0.14 -0.09 -0.26 0.12 0.09 0.27 -0.13 3 1 -0.06 0.03 0.37 -0.05 0.02 0.35 0.06 -0.03 -0.36 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 -0.01 0.06 0.00 -0.16 7 1 -0.09 0.26 0.13 0.10 -0.30 -0.14 0.09 -0.27 -0.13 8 1 -0.05 -0.03 0.32 0.06 0.03 -0.40 0.06 0.03 -0.37 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.05 -0.01 0.02 0.04 10 1 0.09 -0.26 -0.13 -0.10 0.30 0.14 0.09 -0.27 -0.13 11 1 0.05 0.03 -0.32 -0.06 -0.03 0.40 0.06 0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.01 0.06 0.00 -0.16 15 1 0.10 0.31 -0.15 0.09 0.26 -0.12 0.09 0.27 -0.13 16 1 0.06 -0.03 -0.38 0.05 -0.02 -0.34 0.06 -0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.12469 447.40858 730.15761 X 0.99990 -0.00031 -0.01382 Y 0.00031 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59076 4.03377 2.47171 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.3 (Joules/Mol) 95.77206 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.77 603.14 607.23 715.22 (Kelvin) 759.82 827.02 1260.65 1261.32 1302.44 1308.80 1466.35 1564.17 1578.51 1593.35 1633.51 1636.36 1676.08 1758.17 1794.68 1823.16 1968.00 2002.14 2031.35 2035.03 2266.37 2310.60 2413.84 2416.35 2418.14 2491.93 4746.79 4747.48 4753.70 4756.63 4772.26 4775.96 4852.24 4860.34 4860.85 4867.36 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 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 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813577D-57 -57.089601 -131.453664 Total V=0 0.129337D+14 13.111721 30.190854 Vib (Bot) 0.216985D-69 -69.663570 -160.406299 Vib (Bot) 1 0.947941D+00 -0.023219 -0.053463 Vib (Bot) 2 0.451392D+00 -0.345446 -0.795419 Vib (Bot) 3 0.419115D+00 -0.377667 -0.869610 Vib (Bot) 4 0.415394D+00 -0.381540 -0.878528 Vib (Bot) 5 0.331472D+00 -0.479553 -1.104212 Vib (Bot) 6 0.303375D+00 -0.518020 -1.192786 Vib (Bot) 7 0.266477D+00 -0.574341 -1.322469 Vib (V=0) 0.344947D+01 0.537752 1.238220 Vib (V=0) 1 0.157172D+01 0.196376 0.452173 Vib (V=0) 2 0.117361D+01 0.069525 0.160087 Vib (V=0) 3 0.115242D+01 0.061612 0.141868 Vib (V=0) 4 0.115004D+01 0.060713 0.139797 Vib (V=0) 5 0.109989D+01 0.041351 0.095214 Vib (V=0) 6 0.108484D+01 0.035365 0.081431 Vib (V=0) 7 0.106658D+01 0.027992 0.064455 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128284D+06 5.108172 11.762001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001804 -0.000011250 0.000005037 2 1 -0.000002333 0.000003519 0.000000129 3 1 -0.000008777 0.000001792 -0.000000647 4 6 -0.000006280 -0.000010785 0.000003128 5 6 0.000035302 0.000007902 0.000032222 6 1 0.000001388 -0.000001509 -0.000001774 7 1 -0.000010909 0.000003206 -0.000007311 8 1 -0.000008559 0.000004497 -0.000019762 9 6 0.000015834 -0.000003511 0.000011775 10 1 -0.000004370 0.000001711 -0.000004088 11 1 0.000006333 0.000002397 0.000001006 12 6 -0.000002490 -0.000014306 -0.000020361 13 6 0.000013321 0.000001120 -0.000013535 14 1 -0.000001176 -0.000000837 -0.000003930 15 1 -0.000008046 0.000005128 0.000008204 16 1 -0.000017435 0.000010925 0.000009905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035302 RMS 0.000010813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028970 RMS 0.000009338 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 --- -0.14157 0.00725 0.01004 0.01422 0.01481 Eigenvalues --- 0.01751 0.02086 0.02850 0.03109 0.03255 Eigenvalues --- 0.04387 0.04516 0.06126 0.07035 0.07444 Eigenvalues --- 0.08254 0.09801 0.11777 0.12510 0.13618 Eigenvalues --- 0.14543 0.14914 0.16146 0.17883 0.20143 Eigenvalues --- 0.29756 0.30098 0.32295 0.34842 0.36273 Eigenvalues --- 0.36571 0.39050 0.39279 0.39413 0.39559 Eigenvalues --- 0.39847 0.39878 0.51236 0.53102 0.60292 Eigenvalues --- 0.78991 0.80523 Eigenvectors required to have negative eigenvalues: R4 R16 R9 D2 D22 1 -0.28134 -0.24327 -0.24323 0.21357 0.21352 D32 D17 D33 D18 R3 1 -0.20967 -0.20961 0.20064 0.20058 0.19974 Angle between quadratic step and forces= 58.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007787 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62536 -0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 3.81803 0.00001 0.00000 0.00004 0.00004 3.81806 R5 4.52082 0.00000 0.00000 -0.00012 -0.00012 4.52070 R6 4.81079 0.00000 0.00000 -0.00018 -0.00018 4.81060 R7 4.52089 0.00000 0.00000 -0.00019 -0.00019 4.52070 R8 4.81075 0.00000 0.00000 -0.00014 -0.00014 4.81060 R9 2.62531 0.00000 0.00000 0.00002 0.00002 2.62534 R10 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R13 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.62535 0.00002 0.00000 -0.00001 -0.00001 2.62534 R16 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R17 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07702 0.00000 0.00000 0.00006 0.00006 2.07707 A3 1.75531 0.00000 0.00000 -0.00002 -0.00002 1.75528 A4 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A5 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A6 1.77763 0.00001 0.00000 0.00000 0.00000 1.77762 A7 1.57952 0.00001 0.00000 0.00002 0.00002 1.57954 A8 1.27438 0.00000 0.00000 0.00012 0.00012 1.27451 A9 2.10314 -0.00001 0.00000 0.00001 0.00001 2.10314 A10 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A11 2.06286 0.00001 0.00000 -0.00003 -0.00003 2.06283 A12 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A13 2.07455 0.00003 0.00000 0.00019 0.00019 2.07474 A14 1.98661 -0.00002 0.00000 -0.00009 -0.00009 1.98651 A15 1.75523 0.00000 0.00000 0.00006 0.00006 1.75528 A16 1.77761 0.00002 0.00000 0.00001 0.00001 1.77762 A17 2.14098 0.00000 0.00000 -0.00006 -0.00006 2.14092 A18 1.57953 0.00001 0.00000 0.00001 0.00001 1.57954 A19 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A20 2.07711 -0.00001 0.00000 -0.00004 -0.00004 2.07707 A21 2.07471 0.00000 0.00000 0.00003 0.00003 2.07474 A22 1.27443 0.00000 0.00000 0.00008 0.00008 1.27451 A23 2.10308 0.00003 0.00000 0.00006 0.00006 2.10314 A24 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A25 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A26 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A27 2.07486 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A28 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 D1 -1.45437 0.00000 0.00000 0.00007 0.00007 -1.45430 D2 2.24456 0.00000 0.00000 -0.00010 -0.00010 2.24446 D3 0.29963 0.00000 0.00000 -0.00004 -0.00004 0.29960 D4 3.10273 0.00000 0.00000 -0.00005 -0.00005 3.10268 D5 0.31564 0.00000 0.00000 -0.00008 -0.00008 0.31556 D6 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D7 2.87095 0.00000 0.00000 0.00008 0.00008 2.87103 D8 1.19492 0.00000 0.00000 -0.00004 -0.00004 1.19487 D9 -1.59217 0.00000 0.00000 -0.00007 -0.00007 -1.59224 D10 1.61605 0.00000 0.00000 -0.00002 -0.00002 1.61604 D11 -1.17104 0.00000 0.00000 -0.00004 -0.00004 -1.17108 D12 1.03360 0.00000 0.00000 0.00002 0.00002 1.03362 D13 -3.10454 0.00000 0.00000 0.00001 0.00001 -3.10453 D14 -3.10461 0.00001 0.00000 0.00007 0.00007 -3.10453 D15 -0.95956 0.00000 0.00000 0.00006 0.00006 -0.95950 D16 -3.10284 0.00001 0.00000 0.00015 0.00015 -3.10268 D17 0.62503 -0.00001 0.00000 0.00000 0.00000 0.62503 D18 -0.31576 0.00001 0.00000 0.00019 0.00019 -0.31556 D19 -2.87108 -0.00001 0.00000 0.00004 0.00004 -2.87103 D20 0.29962 0.00000 0.00000 -0.00002 -0.00002 0.29960 D21 -1.45428 0.00000 0.00000 -0.00002 -0.00002 -1.45430 D22 2.24449 0.00002 0.00000 -0.00003 -0.00003 2.24446 D23 1.19491 0.00001 0.00000 -0.00003 -0.00003 1.19487 D24 -1.59221 0.00000 0.00000 -0.00004 -0.00004 -1.59224 D25 1.61604 0.00001 0.00000 0.00000 0.00000 1.61604 D26 -1.17107 0.00000 0.00000 -0.00001 -0.00001 -1.17108 D27 3.10266 0.00002 0.00000 0.00003 0.00003 3.10268 D28 0.31554 0.00001 0.00000 0.00002 0.00002 0.31556 D29 -0.62508 0.00001 0.00000 0.00005 0.00005 -0.62503 D30 2.87099 0.00000 0.00000 0.00005 0.00005 2.87103 D31 -3.10261 -0.00001 0.00000 -0.00007 -0.00007 -3.10268 D32 0.62479 0.00001 0.00000 0.00024 0.00024 0.62503 D33 -0.31551 0.00000 0.00000 -0.00006 -0.00006 -0.31556 D34 -2.87129 0.00002 0.00000 0.00025 0.00025 -2.87103 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.529599D-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(1,9) 2.0204 -DE/DX = 0.0 ! ! R5 R(1,11) 2.3923 -DE/DX = 0.0 ! ! R6 R(2,11) 2.5458 -DE/DX = 0.0 ! ! R7 R(3,9) 2.3924 -DE/DX = 0.0 ! ! R8 R(3,10) 2.5457 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R11 R(5,7) 1.076 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0758 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.818 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0043 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5716 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8733 -DE/DX = 0.0 ! ! A5 A(3,1,11) 122.6723 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8505 -DE/DX = 0.0 ! ! A7 A(4,1,11) 90.4998 -DE/DX = 0.0 ! ! A8 A(1,3,10) 73.0168 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.5008 -DE/DX = 0.0 ! ! A10 A(1,4,6) 118.1896 -DE/DX = 0.0 ! ! A11 A(5,4,6) 118.1929 -DE/DX = 0.0 ! ! A12 A(4,5,7) 119.0078 -DE/DX = 0.0 ! ! A13 A(4,5,8) 118.863 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8241 -DE/DX = 0.0 ! ! A15 A(1,9,10) 100.5672 -DE/DX = 0.0 ! ! A16 A(1,9,12) 101.8496 -DE/DX = 0.0 ! ! A17 A(3,9,11) 122.6691 -DE/DX = 0.0 ! ! A18 A(3,9,12) 90.5001 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8179 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0097 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8722 -DE/DX = 0.0 ! ! A22 A(2,11,9) 73.0194 -DE/DX = 0.0 ! ! A23 A(9,12,13) 120.4978 -DE/DX = 0.0 ! ! A24 A(9,12,14) 118.1921 -DE/DX = 0.0 ! ! A25 A(13,12,14) 118.1937 -DE/DX = 0.0 ! ! A26 A(12,13,15) 119.013 -DE/DX = 0.0 ! ! A27 A(12,13,16) 118.8805 -DE/DX = 0.0 ! ! A28 A(15,13,16) 113.817 -DE/DX = 0.0 ! ! D1 D(2,1,3,10) -83.329 -DE/DX = 0.0 ! ! D2 D(4,1,3,10) 128.6039 -DE/DX = 0.0 ! ! D3 D(11,1,3,10) 17.1678 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.7735 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 18.0849 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -35.818 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 164.4934 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 68.4638 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -91.2248 -DE/DX = 0.0 ! ! D10 D(11,1,4,5) 92.5931 -DE/DX = 0.0 ! ! D11 D(11,1,4,6) -67.0954 -DE/DX = 0.0 ! ! D12 D(2,1,9,10) 59.2207 -DE/DX = 0.0 ! ! D13 D(2,1,9,12) -177.877 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -177.8809 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9786 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7794 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8115 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -18.0915 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -164.5006 -DE/DX = 0.0 ! ! D20 D(3,9,11,2) 17.1668 -DE/DX = 0.0 ! ! D21 D(10,9,11,2) -83.324 -DE/DX = 0.0 ! ! D22 D(12,9,11,2) 128.5998 -DE/DX = 0.0 ! ! D23 D(1,9,12,13) 68.4632 -DE/DX = 0.0 ! ! D24 D(1,9,12,14) -91.2266 -DE/DX = 0.0 ! ! D25 D(3,9,12,13) 92.5924 -DE/DX = 0.0 ! ! D26 D(3,9,12,14) -67.0975 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) 177.7692 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) 18.0793 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) -35.8146 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) 164.4955 -DE/DX = 0.0 ! ! D31 D(9,12,13,15) -177.7667 -DE/DX = 0.0 ! ! D32 D(9,12,13,16) 35.7978 -DE/DX = 0.0 ! ! D33 D(14,12,13,15) -18.0772 -DE/DX = 0.0 ! ! D34 D(14,12,13,16) -164.5126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|KK2311|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||KK _TS_Berny_chair||0,1|C,-0.2147117748,0.108683057,-0.0279497841|H,-0.12 22275685,-0.4428862521,0.8912820599|H,0.1120332599,1.1295028845,0.0439 055429|C,-0.0592488852,-0.5620987263,-1.2345905563|C,-0.2177086746,0.1 096446224,-2.4402785507|H,-0.1465477207,-1.6344009164,-1.2348826951|H, -0.1274288592,-0.4411032915,-3.3602072175|H,0.1088179937,1.1305455181, -2.5119061009|C,-2.1960687201,0.5040132967,-0.0252832217|H,-2.28616340 81,1.0547320627,0.894693549|H,-2.522589528,-0.5168875276,0.0464898348| C,-2.3545523609,1.1758127746,-1.2309564665|C,-2.199096309,0.5050232567 ,-2.4375824735|H,-2.2672843749,2.2481160727,-1.2306027557|H,-2.2914483 909,1.0564678404,-3.3569012729|H,-2.5255007587,-0.5159056221,-2.509458 2217||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=1.110e-0 09|RMSF=1.081e-005|ZeroPoint=0.1526225|Thermal=0.1579818|Dipole=0.0000 96,-0.0000575,0.0000063|DipoleDeriv=0.1491673,-0.0810725,0.1558915,0.0 673035,0.090499,0.0387193,0.0655975,-0.1297432,0.0128477,0.0888234,-0. 0273779,-0.0988458,-0.0004673,0.0304421,0.0844552,-0.0453868,0.0565871 ,-0.0652119,0.0164992,-0.0238339,-0.0240559,-0.0767875,-0.0702076,-0.0 303129,-0.0146782,0.0295195,0.0245194,-0.68244,0.3607045,0.0010186,-0. 00082,0.02094,0.000001,0.0008128,-0.0004291,0.0241329,0.1486692,-0.080 6675,-0.1563016,0.0672048,0.0904315,-0.0387949,-0.0658148,0.1300026,0. 0134775,0.1733646,-0.0962127,-0.0002171,0.0210442,-0.1224932,-0.000091 2,-0.0001687,0.0000622,0.031461,0.0891739,-0.0276039,0.098449,-0.00073 25,0.030586,-0.0843539,0.0449925,-0.0564282,-0.065659,0.0165962,-0.023 923,0.0240819,-0.0767123,-0.0702167,0.0304125,0.0146247,-0.0295659,0.0 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1,0.00000177,0.00001091,-0.00000321,0.00000731,0.00000856,-0.00000450, 0.00001976,-0.00001583,0.00000351,-0.00001178,0.00000437,-0.00000171,0 .00000409,-0.00000633,-0.00000240,-0.00000101,0.00000249,0.00001431,0. 00002036,-0.00001332,-0.00000112,0.00001354,0.00000118,0.00000084,0.00 000393,0.00000805,-0.00000513,-0.00000820,0.00001743,-0.00001093,-0.00 000991|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 17:07:11 2013.