Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4588. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12051 1.20374 0.25346 H -1.37765 2.12926 -0.22639 H -0.87893 1.27342 1.29515 C -1.44697 0.01251 -0.30702 C -1.04444 -1.21571 0.25424 H -1.8146 0.00192 -1.31818 H -1.36795 -2.13028 -0.20836 H -0.92249 -1.27692 1.31968 C 1.12066 1.20369 -0.2535 H 1.37763 2.12925 0.22633 H 0.87938 1.27325 -1.29528 C 1.44682 0.01237 0.30719 C 1.04453 -1.21565 -0.25439 H 1.81382 0.00164 1.31857 H 1.36698 -2.13039 0.20852 H 0.92332 -1.27687 -1.31995 Add virtual bond connecting atoms C9 and C1 Dist= 4.34D+00. Add virtual bond connecting atoms C13 and C5 Dist= 4.06D+00. The following ModRedundant input section has been read: B 1 9 D B 5 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 estimate D2E/DX2 ! ! R2 R(1,3) 1.0716 estimate D2E/DX2 ! ! R3 R(1,4) 1.3564 estimate D2E/DX2 ! ! R4 R(1,9) 2.2978 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.4091 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0748 estimate D2E/DX2 ! ! R8 R(5,8) 1.0741 estimate D2E/DX2 ! ! R9 R(5,13) 2.15 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0737 estimate D2E/DX2 ! ! R11 R(9,11) 1.0716 estimate D2E/DX2 ! ! R12 R(9,12) 1.3565 estimate D2E/DX2 ! ! R13 R(12,13) 1.409 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0747 estimate D2E/DX2 ! ! R16 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.617 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9777 estimate D2E/DX2 ! ! A3 A(2,1,9) 97.7583 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.8669 estimate D2E/DX2 ! ! A5 A(3,1,9) 89.6898 estimate D2E/DX2 ! ! A6 A(4,1,9) 98.2541 estimate D2E/DX2 ! ! A7 A(1,4,5) 122.1518 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.6336 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.6036 estimate D2E/DX2 ! ! A10 A(4,5,7) 118.9658 estimate D2E/DX2 ! ! A11 A(4,5,8) 118.5019 estimate D2E/DX2 ! ! A12 A(4,5,13) 100.5618 estimate D2E/DX2 ! ! A13 A(7,5,8) 114.3701 estimate D2E/DX2 ! ! A14 A(7,5,13) 100.9914 estimate D2E/DX2 ! ! A15 A(8,5,13) 97.1429 estimate D2E/DX2 ! ! A16 A(1,9,10) 97.7479 estimate D2E/DX2 ! ! A17 A(1,9,11) 89.7064 estimate D2E/DX2 ! ! A18 A(1,9,12) 98.2418 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.6183 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.9829 estimate D2E/DX2 ! ! A21 A(11,9,12) 120.8626 estimate D2E/DX2 ! ! A22 A(9,12,13) 122.1438 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.6401 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.6035 estimate D2E/DX2 ! ! A25 A(5,13,12) 100.5534 estimate D2E/DX2 ! ! A26 A(5,13,15) 100.9288 estimate D2E/DX2 ! ! A27 A(5,13,16) 97.1831 estimate D2E/DX2 ! ! A28 A(12,13,15) 118.9786 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.5071 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.3694 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 175.6582 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 10.4819 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -23.2015 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 171.6222 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 71.4062 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -93.7701 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 59.1016 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.726 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -177.8974 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.7229 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -172.5506 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 66.2781 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -177.8969 estimate D2E/DX2 ! ! D14 D(4,1,9,11) 66.2755 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -54.8959 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 177.346 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 30.4968 estimate D2E/DX2 ! ! D18 D(1,4,5,13) -73.6955 estimate D2E/DX2 ! ! D19 D(6,4,5,7) -17.3328 estimate D2E/DX2 ! ! D20 D(6,4,5,8) -164.182 estimate D2E/DX2 ! ! D21 D(6,4,5,13) 91.6258 estimate D2E/DX2 ! ! D22 D(4,5,13,12) 55.1007 estimate D2E/DX2 ! ! D23 D(4,5,13,15) 177.6413 estimate D2E/DX2 ! ! D24 D(4,5,13,16) -65.7498 estimate D2E/DX2 ! ! D25 D(7,5,13,12) 177.6519 estimate D2E/DX2 ! ! D26 D(7,5,13,15) -59.8076 estimate D2E/DX2 ! ! D27 D(7,5,13,16) 56.8014 estimate D2E/DX2 ! ! D28 D(8,5,13,12) -65.7348 estimate D2E/DX2 ! ! D29 D(8,5,13,15) 56.8058 estimate D2E/DX2 ! ! D30 D(8,5,13,16) 173.4147 estimate D2E/DX2 ! ! D31 D(1,9,12,13) 71.4345 estimate D2E/DX2 ! ! D32 D(1,9,12,14) -93.7353 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 175.6675 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 10.4977 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -23.1844 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 171.6458 estimate D2E/DX2 ! ! D37 D(9,12,13,5) -73.7263 estimate D2E/DX2 ! ! D38 D(9,12,13,15) 177.3911 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 30.5102 estimate D2E/DX2 ! ! D40 D(14,12,13,5) 91.5895 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -17.2932 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.1741 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120515 1.203744 0.253459 2 1 0 -1.377649 2.129264 -0.226385 3 1 0 -0.878931 1.273417 1.295151 4 6 0 -1.446970 0.012507 -0.307023 5 6 0 -1.044443 -1.215711 0.254245 6 1 0 -1.814596 0.001920 -1.318184 7 1 0 -1.367953 -2.130281 -0.208360 8 1 0 -0.922486 -1.276915 1.319680 9 6 0 1.120657 1.203693 -0.253500 10 1 0 1.377631 2.129249 0.226334 11 1 0 0.879375 1.273247 -1.295278 12 6 0 1.446824 0.012367 0.307193 13 6 0 1.044528 -1.215646 -0.254391 14 1 0 1.813820 0.001641 1.318575 15 1 0 1.366978 -2.130392 0.208522 16 1 0 0.923320 -1.276869 -1.319951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073758 0.000000 3 H 1.071606 1.815563 0.000000 4 C 1.356378 2.119426 2.116489 0.000000 5 C 2.420650 3.395716 2.703079 1.409102 0.000000 6 H 2.096710 2.430749 3.053145 1.075968 2.132673 7 H 3.374941 4.259594 3.752978 2.146512 1.074756 8 H 2.707344 3.768229 2.550822 2.140994 1.074138 9 C 2.297794 2.664385 2.530125 2.830989 3.286179 10 H 2.664212 2.792225 2.639487 3.569795 4.129888 11 H 2.530410 2.639972 3.130809 2.824534 3.506709 12 C 2.830812 3.569819 2.824083 2.958261 2.778019 13 C 3.286148 4.129909 3.506595 2.778253 2.150002 14 H 3.345122 4.135112 2.978065 3.643547 3.283962 15 H 4.160060 5.085940 4.220282 3.574367 2.579473 16 H 3.578592 4.253479 4.073183 2.882149 2.520699 6 7 8 9 10 6 H 0.000000 7 H 2.444888 0.000000 8 H 3.064246 1.805985 0.000000 9 C 3.345672 4.160601 3.578092 0.000000 10 H 4.135381 5.086333 4.252987 1.073746 0.000000 11 H 2.978972 4.220886 4.072842 1.071615 1.815573 12 C 3.644011 3.574872 2.881148 1.356473 2.119555 13 C 3.284617 2.580454 2.520039 2.420536 3.395641 14 H 4.485298 4.123142 3.020278 2.096860 2.431042 15 H 4.123105 2.766521 2.684165 3.374945 4.259691 16 H 3.021835 2.685867 3.220971 2.707295 3.768160 11 12 13 14 15 11 H 0.000000 12 C 2.116538 0.000000 13 C 2.702834 1.408984 0.000000 14 H 3.053260 1.075962 2.132561 0.000000 15 H 3.752856 2.146515 1.074720 2.444881 0.000000 16 H 2.550614 2.140977 1.074178 3.064211 1.805980 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 1.120515 -1.203744 0.253459 2 1 0 1.377649 -2.129264 -0.226385 3 1 0 0.878931 -1.273417 1.295151 4 6 0 1.446970 -0.012507 -0.307023 5 6 0 1.044443 1.215711 0.254245 6 1 0 1.814596 -0.001920 -1.318184 7 1 0 1.367953 2.130281 -0.208360 8 1 0 0.922486 1.276915 1.319680 9 6 0 -1.120657 -1.203693 -0.253500 10 1 0 -1.377631 -2.129249 0.226334 11 1 0 -0.879375 -1.273247 -1.295278 12 6 0 -1.446824 -0.012367 0.307193 13 6 0 -1.044528 1.215646 -0.254391 14 1 0 -1.813820 -0.001641 1.318575 15 1 0 -1.366978 2.130392 0.208522 16 1 0 -0.923320 1.276869 -1.319951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522259 3.6095285 2.3058748 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 227.0369370795 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 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=4724474. 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) = -231.616816825 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17533 -11.17471 -11.16469 -11.16388 -11.15383 Alpha occ. eigenvalues -- -11.15381 -1.08793 -1.04020 -0.93872 -0.87992 Alpha occ. eigenvalues -- -0.75733 -0.74706 -0.65270 -0.63726 -0.60242 Alpha occ. eigenvalues -- -0.57929 -0.52964 -0.51515 -0.50136 -0.49506 Alpha occ. eigenvalues -- -0.47819 -0.30749 -0.30050 Alpha virt. eigenvalues -- 0.15577 0.17273 0.28220 0.28812 0.31389 Alpha virt. eigenvalues -- 0.31748 0.32699 0.32976 0.37657 0.38187 Alpha virt. eigenvalues -- 0.38719 0.38733 0.41575 0.53745 0.53856 Alpha virt. eigenvalues -- 0.58368 0.58791 0.87146 0.87408 0.89320 Alpha virt. eigenvalues -- 0.93338 0.98217 1.00160 1.05602 1.06705 Alpha virt. eigenvalues -- 1.06903 1.08082 1.12041 1.13363 1.17849 Alpha virt. eigenvalues -- 1.24004 1.29688 1.30473 1.32015 1.34043 Alpha virt. eigenvalues -- 1.34833 1.38098 1.40257 1.40893 1.43462 Alpha virt. eigenvalues -- 1.46103 1.51027 1.60670 1.63845 1.66310 Alpha virt. eigenvalues -- 1.75746 1.85983 1.96536 2.22528 2.25681 Alpha virt. eigenvalues -- 2.63984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294318 0.391770 0.400149 0.482123 -0.104280 -0.041731 2 H 0.391770 0.468412 -0.023260 -0.047611 0.002916 -0.002139 3 H 0.400149 -0.023260 0.464496 -0.052388 0.000165 0.002217 4 C 0.482123 -0.047611 -0.052388 5.272159 0.395626 0.405495 5 C -0.104280 0.002916 0.000165 0.395626 5.297072 -0.039550 6 H -0.041731 -0.002139 0.002217 0.405495 -0.039550 0.463293 7 H 0.003110 -0.000057 -0.000009 -0.045006 0.387519 -0.002098 8 H 0.000838 -0.000015 0.001794 -0.051250 0.393538 0.002140 9 C 0.038836 -0.003173 -0.008903 -0.029530 -0.015352 -0.000010 10 H -0.003182 -0.000067 -0.000238 0.000400 0.000083 -0.000005 11 H -0.008891 -0.000238 0.000460 -0.003777 0.000270 0.000261 12 C -0.029557 0.000401 -0.003786 -0.034420 -0.038983 0.000022 13 C -0.015354 0.000083 0.000270 -0.038944 0.157596 0.000319 14 H -0.000012 -0.000005 0.000261 0.000022 0.000322 0.000003 15 H 0.000126 0.000000 -0.000005 0.000591 -0.009470 -0.000008 16 H 0.000314 -0.000004 0.000003 -0.002795 -0.013080 0.000229 7 8 9 10 11 12 1 C 0.003110 0.000838 0.038836 -0.003182 -0.008891 -0.029557 2 H -0.000057 -0.000015 -0.003173 -0.000067 -0.000238 0.000401 3 H -0.000009 0.001794 -0.008903 -0.000238 0.000460 -0.003786 4 C -0.045006 -0.051250 -0.029530 0.000400 -0.003777 -0.034420 5 C 0.387519 0.393538 -0.015352 0.000083 0.000270 -0.038983 6 H -0.002098 0.002140 -0.000010 -0.000005 0.000261 0.000022 7 H 0.475849 -0.023982 0.000126 0.000000 -0.000005 0.000591 8 H -0.023982 0.475174 0.000315 -0.000004 0.000003 -0.002802 9 C 0.000126 0.000315 5.294259 0.391760 0.400135 0.482143 10 H 0.000000 -0.000004 0.391760 0.468386 -0.023257 -0.047594 11 H -0.000005 0.000003 0.400135 -0.023257 0.464474 -0.052388 12 C 0.000591 -0.002802 0.482143 -0.047594 -0.052388 5.272266 13 C -0.009438 -0.013119 -0.104326 0.002916 0.000168 0.395616 14 H -0.000008 0.000230 -0.041705 -0.002135 0.002216 0.405491 15 H 0.000050 -0.000153 0.003111 -0.000057 -0.000009 -0.045005 16 H -0.000152 0.000525 0.000834 -0.000015 0.001794 -0.051244 13 14 15 16 1 C -0.015354 -0.000012 0.000126 0.000314 2 H 0.000083 -0.000005 0.000000 -0.000004 3 H 0.000270 0.000261 -0.000005 0.000003 4 C -0.038944 0.000022 0.000591 -0.002795 5 C 0.157596 0.000322 -0.009470 -0.013080 6 H 0.000319 0.000003 -0.000008 0.000229 7 H -0.009438 -0.000008 0.000050 -0.000152 8 H -0.013119 0.000230 -0.000153 0.000525 9 C -0.104326 -0.041705 0.003111 0.000834 10 H 0.002916 -0.002135 -0.000057 -0.000015 11 H 0.000168 0.002216 -0.000009 0.001794 12 C 0.395616 0.405491 -0.045005 -0.051244 13 C 5.297060 -0.039558 0.387519 0.393546 14 H -0.039558 0.463264 -0.002097 0.002139 15 H 0.387519 -0.002097 0.475817 -0.023977 16 H 0.393546 0.002139 -0.023977 0.475122 Mulliken charges: 1 1 C -0.408577 2 H 0.212986 3 H 0.218773 4 C -0.250695 5 C -0.414391 6 H 0.211562 7 H 0.213509 8 H 0.216768 9 C -0.408518 10 H 0.213010 11 H 0.218782 12 C -0.250751 13 C -0.414355 14 H 0.211571 15 H 0.213566 16 H 0.216759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023182 4 C -0.039133 5 C 0.015886 9 C 0.023274 12 C -0.039180 13 C 0.015970 Electronic spatial extent (au): = 599.1977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0020 Z= 0.0000 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8510 YY= -35.6972 ZZ= -36.6302 XY= 0.0011 XZ= -1.9398 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1249 YY= 3.0290 ZZ= 2.0959 XY= 0.0011 XZ= -1.9398 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0081 YYY= -1.1294 ZZZ= -0.0001 XYY= 0.0008 XXY= 1.1690 XXZ= -0.0060 XZZ= -0.0037 YZZ= -0.0905 YYZ= 0.0011 XYZ= 0.2743 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.7610 YYYY= -308.7875 ZZZZ= -87.1945 XXXY= 0.0095 XXXZ= -13.9323 YYYX= 0.0072 YYYZ= 0.0033 ZZZX= -2.7141 ZZZY= 0.0003 XXYY= -117.3428 XXZZ= -79.6762 YYZZ= -68.9369 XXYZ= -0.0008 YYXZ= -4.1546 ZZXY= -0.0024 N-N= 2.270369370795D+02 E-N=-9.923329298319D+02 KE= 2.310983961467D+02 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 -0.004751303 0.000003498 0.001121363 2 1 -0.000000599 0.000012277 -0.000011250 3 1 -0.000025075 0.000006926 -0.000006459 4 6 0.000042673 -0.000055766 -0.000013205 5 6 0.030940591 0.000097946 -0.007544224 6 1 -0.000006905 0.000000896 0.000012098 7 1 0.000007031 -0.000020495 -0.000022792 8 1 -0.000022630 -0.000022494 0.000036565 9 6 0.004771617 -0.000090636 -0.001073426 10 1 0.000003425 0.000012862 0.000018909 11 1 0.000025854 0.000006534 0.000009706 12 6 -0.000034119 0.000088910 -0.000019325 13 6 -0.031021408 -0.000015640 0.007486809 14 1 0.000012258 0.000018250 -0.000011686 15 1 0.000061338 -0.000026661 0.000019875 16 1 -0.000002748 -0.000016408 -0.000002959 ------------------------------------------------------------------- Cartesian Forces: Max 0.031021408 RMS 0.006583459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029302248 RMS 0.003276558 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072264 RMS(Int)= 0.00013978 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121715 1.203770 0.253737 2 1 0 -1.379136 2.129256 -0.226020 3 1 0 -0.880181 1.273436 1.295441 4 6 0 -1.447614 0.012476 -0.306937 5 6 0 -1.044557 -1.215660 0.254163 6 1 0 -1.815192 0.001840 -1.318114 7 1 0 -1.367756 -2.130281 -0.208559 8 1 0 -0.922653 -1.276892 1.319603 9 6 0 1.121857 1.203719 -0.253778 10 1 0 1.379118 2.129241 0.225969 11 1 0 0.880625 1.273266 -1.295568 12 6 0 1.447468 0.012337 0.307106 13 6 0 1.044642 -1.215596 -0.254309 14 1 0 1.814416 0.001561 1.318505 15 1 0 1.366780 -2.130392 0.208721 16 1 0 0.923486 -1.276846 -1.319873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073758 0.000000 3 H 1.071606 1.815552 0.000000 4 C 1.356372 2.119432 2.116510 0.000000 5 C 2.420661 3.395730 2.703124 1.409116 0.000000 6 H 2.096727 2.430784 3.053174 1.075968 2.132660 7 H 3.374930 4.259588 3.753003 2.146501 1.074756 8 H 2.707283 3.768179 2.550796 2.140955 1.074138 9 C 2.300258 2.666900 2.532409 2.832678 3.287058 10 H 2.666727 2.795042 2.642083 3.571427 4.130782 11 H 2.532694 2.642569 3.132693 2.826248 3.507527 12 C 2.832501 3.571451 2.825797 2.959484 2.778663 13 C 3.287027 4.130803 3.507413 2.778897 2.150185 14 H 3.346625 4.136594 2.979773 3.644587 3.284535 15 H 4.160682 5.086615 4.220881 3.574717 2.579408 16 H 3.579463 4.254423 4.073944 2.882795 2.520819 6 7 8 9 10 6 H 0.000000 7 H 2.444842 0.000000 8 H 3.064202 1.806009 0.000000 9 C 3.347175 4.161223 3.578963 0.000000 10 H 4.136864 5.087009 4.253931 1.073746 0.000000 11 H 2.980681 4.221485 4.073603 1.071615 1.815562 12 C 3.645051 3.575221 2.881794 1.356467 2.119561 13 C 3.285191 2.580388 2.520159 2.420547 3.395655 14 H 4.486180 4.123456 3.020925 2.096877 2.431078 15 H 4.123419 2.766191 2.684031 3.374935 4.259685 16 H 3.022482 2.685733 3.221035 2.707234 3.768111 11 12 13 14 15 11 H 0.000000 12 C 2.116558 0.000000 13 C 2.702879 1.408998 0.000000 14 H 3.053289 1.075962 2.132549 0.000000 15 H 3.752882 2.146503 1.074720 2.444835 0.000000 16 H 2.550588 2.140937 1.074178 3.064167 1.806004 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 1.121715 -1.203760 0.253737 2 1 0 1.379136 -2.129245 -0.226020 3 1 0 0.880181 -1.273425 1.295441 4 6 0 1.447614 -0.012466 -0.306937 5 6 0 1.044556 1.215671 0.254163 6 1 0 1.815192 -0.001829 -1.318114 7 1 0 1.367755 2.130292 -0.208559 8 1 0 0.922652 1.276903 1.319603 9 6 0 -1.121857 -1.203709 -0.253778 10 1 0 -1.379118 -2.129231 0.225969 11 1 0 -0.880625 -1.273256 -1.295568 12 6 0 -1.447468 -0.012327 0.307106 13 6 0 -1.044642 1.215606 -0.254309 14 1 0 -1.814416 -0.001551 1.318505 15 1 0 -1.366781 2.130402 0.208721 16 1 0 -0.923487 1.276856 -1.319873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522327 3.6060958 2.3045036 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 226.9984078875 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 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=4724474. 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) = -231.616828301 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0022 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 -0.004858450 -0.000094466 0.001059180 2 1 0.000025663 0.000011111 -0.000024647 3 1 0.000049216 -0.000002656 -0.000021909 4 6 0.000170186 0.000166414 -0.000025257 5 6 0.031102546 -0.000015291 -0.007507646 6 1 -0.000011517 0.000007799 0.000014146 7 1 -0.000007751 -0.000021412 -0.000009894 8 1 -0.000034339 -0.000028719 0.000041198 9 6 0.004878699 -0.000188620 -0.001011165 10 1 -0.000022871 0.000011697 0.000032314 11 1 -0.000048364 -0.000003044 0.000025131 12 6 -0.000161613 0.000311157 -0.000007269 13 6 -0.031183445 -0.000128886 0.007450127 14 1 0.000016910 0.000025155 -0.000013738 15 1 0.000076163 -0.000027587 0.000007008 16 1 0.000008967 -0.000022653 -0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.031183445 RMS 0.006616676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029443245 RMS 0.003290423 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071511 RMS(Int)= 0.00014036 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120403 1.203770 0.253538 2 1 0 -1.377866 2.129256 -0.226197 3 1 0 -0.878778 1.273435 1.295221 4 6 0 -1.446353 0.012477 -0.307111 5 6 0 -1.043248 -1.215661 0.253949 6 1 0 -1.814021 0.001842 -1.318256 7 1 0 -1.366488 -2.130282 -0.208744 8 1 0 -0.921248 -1.276893 1.319378 9 6 0 1.120546 1.203719 -0.253578 10 1 0 1.377849 2.129240 0.226146 11 1 0 0.879222 1.273266 -1.295348 12 6 0 1.446208 0.012337 0.307280 13 6 0 1.043333 -1.215596 -0.254095 14 1 0 1.813245 0.001563 1.318646 15 1 0 1.365513 -2.130392 0.208907 16 1 0 0.922081 -1.276847 -1.319648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073758 0.000000 3 H 1.071606 1.815552 0.000000 4 C 1.356374 2.119432 2.116513 0.000000 5 C 2.420661 3.395729 2.703127 1.409114 0.000000 6 H 2.096729 2.430784 3.053177 1.075968 2.132658 7 H 3.374932 4.259588 3.753007 2.146501 1.074756 8 H 2.707280 3.768176 2.550796 2.140952 1.074138 9 C 2.297611 2.664475 2.530007 2.830352 3.285267 10 H 2.664302 2.792593 2.639638 3.569477 4.129267 11 H 2.530292 2.640123 3.130753 2.823916 3.505847 12 C 2.830175 3.569501 2.823465 2.957090 2.776366 13 C 3.285236 4.129288 3.505734 2.776600 2.147540 14 H 3.344555 4.134828 2.977448 3.642552 3.282494 15 H 4.159136 5.085277 4.219356 3.572779 2.576992 16 H 3.577725 4.252873 4.072416 2.880463 2.518426 6 7 8 9 10 6 H 0.000000 7 H 2.444842 0.000000 8 H 3.064199 1.806009 0.000000 9 C 3.345105 4.159676 3.577226 0.000000 10 H 4.135098 5.085670 4.252381 1.073746 0.000000 11 H 2.978356 4.219959 4.072075 1.071615 1.815562 12 C 3.643016 3.573283 2.879462 1.356469 2.119560 13 C 3.283149 2.577973 2.517767 2.420547 3.395654 14 H 4.484452 4.121697 3.018592 2.096879 2.431078 15 H 4.121660 2.763740 2.681582 3.374937 4.259686 16 H 3.020149 2.683283 3.219056 2.707231 3.768107 11 12 13 14 15 11 H 0.000000 12 C 2.116561 0.000000 13 C 2.702883 1.408996 0.000000 14 H 3.053292 1.075962 2.132547 0.000000 15 H 3.752885 2.146504 1.074720 2.444835 0.000000 16 H 2.550588 2.140934 1.074178 3.064164 1.806004 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 1.120403 -1.203760 0.253538 2 1 0 1.377867 -2.129245 -0.226197 3 1 0 0.878778 -1.273425 1.295221 4 6 0 1.446353 -0.012466 -0.307111 5 6 0 1.043247 1.215671 0.253949 6 1 0 1.814021 -0.001832 -1.318256 7 1 0 1.366488 2.130292 -0.208744 8 1 0 0.921247 1.276903 1.319378 9 6 0 -1.120545 -1.203709 -0.253578 10 1 0 -1.377848 -2.129231 0.226146 11 1 0 -0.879222 -1.273256 -1.295348 12 6 0 -1.446208 -0.012327 0.307280 13 6 0 -1.043333 1.215606 -0.254095 14 1 0 -1.813245 -0.001553 1.318646 15 1 0 -1.365513 2.130402 0.208907 16 1 0 -0.922082 1.276856 -1.319648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5523596 3.6128055 2.3072090 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 227.0762307691 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 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=4724474. 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) = -231.616963203 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0022 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 -0.004923527 -0.000126589 0.001080279 2 1 0.000011064 0.000012908 -0.000020467 3 1 -0.000013673 0.000005306 -0.000012371 4 6 -0.000076665 0.000200746 -0.000010666 5 6 0.031145509 -0.000021240 -0.007492880 6 1 -0.000006470 0.000008877 0.000010803 7 1 -0.000042567 -0.000021961 -0.000000673 8 1 -0.000101423 -0.000035163 0.000054319 9 6 0.004943775 -0.000220810 -0.001032258 10 1 -0.000008254 0.000013493 0.000028125 11 1 0.000014463 0.000004899 0.000015610 12 6 0.000085349 0.000345503 -0.000021840 13 6 -0.031226513 -0.000134939 0.007435280 14 1 0.000011856 0.000026238 -0.000010392 15 1 0.000111137 -0.000028166 -0.000002234 16 1 0.000075940 -0.000029103 -0.000020635 ------------------------------------------------------------------- Cartesian Forces: Max 0.031226513 RMS 0.006626614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029248368 RMS 0.003273301 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.03926 0.00775 0.01580 0.01815 0.02339 Eigenvalues --- 0.02394 0.03500 0.04714 0.05900 0.06107 Eigenvalues --- 0.06230 0.06290 0.06680 0.07056 0.07350 Eigenvalues --- 0.07820 0.07863 0.08105 0.08271 0.08349 Eigenvalues --- 0.08890 0.09434 0.11183 0.13860 0.15248 Eigenvalues --- 0.15532 0.16896 0.22047 0.36486 0.36487 Eigenvalues --- 0.36636 0.36640 0.36708 0.36713 0.36759 Eigenvalues --- 0.36761 0.37027 0.37028 0.41908 0.43897 Eigenvalues --- 0.51628 0.52833 Eigenvectors required to have negative eigenvalues: R9 R4 A12 A25 A6 1 -0.69460 0.53242 0.11314 0.11310 -0.11165 A18 D38 D16 R5 R13 1 -0.11159 -0.09752 -0.09734 0.09329 0.09329 RFO step: Lambda0=1.194473937D-02 Lambda=-7.38350539D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.02323554 RMS(Int)= 0.00854713 Iteration 2 RMS(Cart)= 0.01191767 RMS(Int)= 0.00033188 Iteration 3 RMS(Cart)= 0.00002883 RMS(Int)= 0.00033146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02911 0.00002 0.00000 0.00020 0.00020 2.02931 R2 2.02504 -0.00001 0.00000 -0.00013 -0.00013 2.02491 R3 2.56318 -0.00003 0.00000 0.01842 0.01839 2.58158 R4 4.34220 0.00235 0.00000 -0.28293 -0.28291 4.05929 R5 2.66282 0.00013 0.00000 -0.02191 -0.02188 2.64094 R6 2.03328 -0.00001 0.00000 0.00004 0.00004 2.03332 R7 2.03099 0.00003 0.00000 -0.00005 -0.00005 2.03095 R8 2.02983 0.00003 0.00000 -0.00075 -0.00075 2.02908 R9 4.06291 -0.02930 0.00000 0.02732 0.02730 4.09021 R10 2.02909 0.00002 0.00000 0.00021 0.00021 2.02930 R11 2.02506 -0.00001 0.00000 -0.00013 -0.00013 2.02492 R12 2.56336 -0.00014 0.00000 0.01833 0.01830 2.58166 R13 2.66259 0.00022 0.00000 -0.02181 -0.02178 2.64081 R14 2.03327 -0.00001 0.00000 0.00004 0.00004 2.03331 R15 2.03093 0.00005 0.00000 -0.00001 -0.00001 2.03091 R16 2.02990 0.00000 0.00000 -0.00079 -0.00079 2.02911 A1 2.01790 -0.00014 0.00000 -0.00790 -0.00845 2.00945 A2 2.11146 0.00011 0.00000 -0.00672 -0.00730 2.10416 A3 1.70620 0.00206 0.00000 -0.00461 -0.00457 1.70163 A4 2.10953 0.00033 0.00000 -0.00769 -0.00942 2.10010 A5 1.56538 0.00039 0.00000 0.03297 0.03307 1.59845 A6 1.71486 -0.00321 0.00000 0.04108 0.04122 1.75608 A7 2.13195 0.00002 0.00000 -0.01022 -0.01041 2.12154 A8 2.07055 0.00027 0.00000 0.00272 0.00262 2.07317 A9 2.05257 -0.00029 0.00000 0.00126 0.00119 2.05376 A10 2.07634 -0.00026 0.00000 0.00385 0.00376 2.08010 A11 2.06825 -0.00064 0.00000 0.00673 0.00643 2.07468 A12 1.75513 0.00324 0.00000 -0.01628 -0.01615 1.73898 A13 1.99613 0.00030 0.00000 0.00477 0.00471 2.00084 A14 1.76263 -0.00198 0.00000 0.00382 0.00382 1.76645 A15 1.69546 -0.00031 0.00000 -0.01492 -0.01494 1.68052 A16 1.70602 0.00206 0.00000 -0.00457 -0.00453 1.70149 A17 1.56567 0.00037 0.00000 0.03290 0.03300 1.59867 A18 1.71464 -0.00319 0.00000 0.04115 0.04128 1.75593 A19 2.01792 -0.00014 0.00000 -0.00789 -0.00844 2.00948 A20 2.11155 0.00010 0.00000 -0.00673 -0.00732 2.10423 A21 2.10945 0.00033 0.00000 -0.00769 -0.00942 2.10003 A22 2.13181 0.00004 0.00000 -0.01018 -0.01038 2.12143 A23 2.07066 0.00024 0.00000 0.00265 0.00255 2.07321 A24 2.05257 -0.00029 0.00000 0.00128 0.00121 2.05378 A25 1.75499 0.00324 0.00000 -0.01625 -0.01612 1.73886 A26 1.76154 -0.00192 0.00000 0.00408 0.00408 1.76562 A27 1.69616 -0.00034 0.00000 -0.01507 -0.01509 1.68107 A28 2.07657 -0.00028 0.00000 0.00379 0.00370 2.08027 A29 2.06834 -0.00063 0.00000 0.00670 0.00640 2.07474 A30 1.99612 0.00030 0.00000 0.00478 0.00471 2.00083 D1 3.06581 -0.00093 0.00000 0.01472 0.01461 3.08043 D2 0.18294 -0.00088 0.00000 0.04265 0.04252 0.22546 D3 -0.40494 0.00011 0.00000 -0.06723 -0.06696 -0.47190 D4 2.99537 0.00016 0.00000 -0.03930 -0.03905 2.95632 D5 1.24627 -0.00134 0.00000 -0.00466 -0.00465 1.24162 D6 -1.63660 -0.00128 0.00000 0.02327 0.02325 -1.61335 D7 1.03152 -0.00002 0.00000 -0.00477 -0.00487 1.02665 D8 -0.99006 -0.00006 0.00000 -0.00142 -0.00106 -0.99112 D9 -3.10490 -0.00019 0.00000 -0.00243 -0.00279 -3.10768 D10 -0.99000 -0.00006 0.00000 -0.00142 -0.00106 -0.99106 D11 -3.01158 -0.00010 0.00000 0.00193 0.00275 -3.00883 D12 1.15677 -0.00023 0.00000 0.00092 0.00102 1.15779 D13 -3.10489 -0.00019 0.00000 -0.00243 -0.00278 -3.10767 D14 1.15673 -0.00023 0.00000 0.00092 0.00102 1.15775 D15 -0.95811 -0.00037 0.00000 -0.00009 -0.00070 -0.95881 D16 3.09527 -0.00090 0.00000 0.04075 0.04075 3.13602 D17 0.53227 0.00011 0.00000 0.01094 0.01088 0.54315 D18 -1.28623 -0.00128 0.00000 0.03628 0.03630 -1.24993 D19 -0.30251 -0.00088 0.00000 0.01332 0.01337 -0.28915 D20 -2.86552 0.00013 0.00000 -0.01649 -0.01650 -2.88202 D21 1.59917 -0.00126 0.00000 0.00885 0.00892 1.60809 D22 0.96169 -0.00024 0.00000 0.00334 0.00346 0.96515 D23 3.10042 -0.00008 0.00000 0.00316 0.00324 3.10366 D24 -1.14755 -0.00031 0.00000 0.00492 0.00490 -1.14265 D25 3.10061 -0.00007 0.00000 0.00311 0.00319 3.10380 D26 -1.04384 0.00009 0.00000 0.00293 0.00296 -1.04088 D27 0.99137 -0.00015 0.00000 0.00469 0.00463 0.99600 D28 -1.14729 -0.00031 0.00000 0.00484 0.00482 -1.14247 D29 0.99145 -0.00015 0.00000 0.00466 0.00459 0.99604 D30 3.02666 -0.00039 0.00000 0.00642 0.00626 3.03292 D31 1.24677 -0.00135 0.00000 -0.00478 -0.00477 1.24200 D32 -1.63599 -0.00130 0.00000 0.02318 0.02316 -1.61283 D33 3.06598 -0.00093 0.00000 0.01469 0.01459 3.08056 D34 0.18322 -0.00088 0.00000 0.04264 0.04251 0.22573 D35 -0.40464 0.00010 0.00000 -0.06729 -0.06702 -0.47166 D36 2.99578 0.00015 0.00000 -0.03934 -0.03910 2.95669 D37 -1.28677 -0.00125 0.00000 0.03642 0.03644 -1.25032 D38 3.09606 -0.00093 0.00000 0.04059 0.04058 3.13664 D39 0.53250 0.00010 0.00000 0.01090 0.01084 0.54334 D40 1.59854 -0.00123 0.00000 0.00896 0.00903 1.60757 D41 -0.30182 -0.00091 0.00000 0.01312 0.01317 -0.28865 D42 -2.86538 0.00012 0.00000 -0.01656 -0.01657 -2.88195 Item Value Threshold Converged? Maximum Force 0.029302 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.146985 0.001800 NO RMS Displacement 0.034287 0.001200 NO Predicted change in Energy= 1.832768D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047140 1.200139 0.238592 2 1 0 -1.299868 2.127601 -0.240083 3 1 0 -0.838596 1.271240 1.287231 4 6 0 -1.430140 0.008770 -0.309323 5 6 0 -1.051401 -1.211750 0.256330 6 1 0 -1.798782 -0.001927 -1.320134 7 1 0 -1.378584 -2.126386 -0.203495 8 1 0 -0.913160 -1.269718 1.319556 9 6 0 1.047267 1.200073 -0.238617 10 1 0 1.299896 2.127555 0.240052 11 1 0 0.838953 1.271074 -1.287316 12 6 0 1.430026 0.008643 0.309451 13 6 0 1.051428 -1.211728 -0.256449 14 1 0 1.798148 -0.002146 1.320445 15 1 0 1.377777 -2.126520 0.203615 16 1 0 0.913768 -1.269686 -1.319770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073865 0.000000 3 H 1.071536 1.810750 0.000000 4 C 1.366112 2.123961 2.119608 0.000000 5 C 2.411958 3.385177 2.696902 1.397524 0.000000 6 H 2.107025 2.439327 3.056348 1.075988 2.123084 7 H 3.372101 4.254872 3.749362 2.138398 1.074731 8 H 2.699375 3.758163 2.542257 2.134255 1.073741 9 C 2.148085 2.523757 2.426882 2.749863 3.235161 10 H 2.523624 2.643729 2.530416 3.499165 4.084094 11 H 2.427091 2.530788 3.072859 2.774646 3.481479 12 C 2.749733 3.499184 2.774319 2.926333 2.765802 13 C 3.235145 4.084113 3.481418 2.765970 2.164448 14 H 3.272852 4.070476 2.928316 3.616366 3.273441 15 H 4.116808 5.046206 4.198965 3.564682 2.596245 16 H 3.517626 4.196125 4.040240 2.854708 2.519790 6 7 8 9 10 6 H 0.000000 7 H 2.436549 0.000000 8 H 3.059343 1.808365 0.000000 9 C 3.273297 4.117197 3.517249 0.000000 10 H 4.070710 5.046484 4.195761 1.073857 0.000000 11 H 2.929036 4.199389 4.039963 1.071543 1.810768 12 C 3.616747 3.565074 2.853951 1.366158 2.124038 13 C 3.273949 2.596991 2.519278 2.411871 3.385124 14 H 4.462125 4.114173 2.992980 2.107090 2.439494 15 H 4.114150 2.786264 2.688462 3.372095 4.254943 16 H 2.994184 2.689775 3.209939 2.699337 3.758109 11 12 13 14 15 11 H 0.000000 12 C 2.119614 0.000000 13 C 2.696690 1.397457 0.000000 14 H 3.056397 1.075983 2.123035 0.000000 15 H 3.749246 2.138423 1.074712 2.436593 0.000000 16 H 2.542068 2.134247 1.073760 3.059334 1.808361 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 1.045171 -1.200888 0.247016 2 1 0 1.301741 -2.128349 -0.229611 3 1 0 0.828183 -1.271991 1.293941 4 6 0 1.432581 -0.009518 -0.297789 5 6 0 1.049306 1.211002 0.264799 6 1 0 1.809356 0.001181 -1.305597 7 1 0 1.380190 2.125637 -0.192370 8 1 0 0.902502 1.268965 1.326877 9 6 0 -1.045323 -1.200804 -0.247053 10 1 0 -1.301808 -2.128287 0.229560 11 1 0 -0.828566 -1.271802 -1.294040 12 6 0 -1.432477 -0.009374 0.297918 13 6 0 -1.049324 1.210997 -0.264908 14 1 0 -1.808734 0.001413 1.305913 15 1 0 -1.379362 2.125789 0.192516 16 1 0 -0.903100 1.268958 -1.327085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5795743 3.7548767 2.3688662 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 228.8986821867 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000003 0.003666 0.000006 Ang= -0.42 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) = -231.615694707 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0020 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 0.006220761 0.007172442 0.002670060 2 1 -0.001812989 0.000210913 0.000534549 3 1 -0.002910646 0.000105673 0.001235676 4 6 -0.001493017 -0.012518607 -0.000328032 5 6 0.012910484 0.005150761 -0.006555159 6 1 0.000134210 0.000607113 0.000013825 7 1 0.001271401 -0.000353322 -0.000229673 8 1 0.001433751 -0.000360257 -0.000337979 9 6 -0.006207984 0.007125003 -0.002653307 10 1 0.001816438 0.000211769 -0.000530746 11 1 0.002908164 0.000108360 -0.001231285 12 6 0.001498437 -0.012442321 0.000312123 13 6 -0.012961938 0.005076003 0.006535065 14 1 -0.000129941 0.000613697 -0.000012523 15 1 -0.001223303 -0.000351968 0.000223915 16 1 -0.001453828 -0.000355257 0.000353490 ------------------------------------------------------------------- Cartesian Forces: Max 0.012961938 RMS 0.004606688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016826028 RMS 0.002495012 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05791 0.00788 0.01617 0.02009 0.02347 Eigenvalues --- 0.02413 0.03525 0.04661 0.05990 0.06035 Eigenvalues --- 0.06131 0.06254 0.06816 0.07144 0.07239 Eigenvalues --- 0.07790 0.07880 0.08071 0.08201 0.08444 Eigenvalues --- 0.09006 0.09323 0.11222 0.14002 0.15104 Eigenvalues --- 0.15426 0.16905 0.22056 0.36486 0.36487 Eigenvalues --- 0.36636 0.36640 0.36708 0.36713 0.36759 Eigenvalues --- 0.36760 0.37026 0.37028 0.41846 0.43623 Eigenvalues --- 0.51621 0.52488 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R13 D16 1 0.62083 -0.55823 -0.11238 -0.11235 0.11075 D38 A6 A18 D3 D35 1 0.11074 0.10561 0.10560 -0.10287 -0.10283 RFO step: Lambda0=9.453578807D-04 Lambda=-6.27988204D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.03173097 RMS(Int)= 0.00224874 Iteration 2 RMS(Cart)= 0.00287138 RMS(Int)= 0.00062786 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00062786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 0.00037 0.00000 0.00200 0.00200 2.03131 R2 2.02491 0.00065 0.00000 0.00253 0.00253 2.02744 R3 2.58158 0.00807 0.00000 0.02929 0.02918 2.61076 R4 4.05929 0.00078 0.00000 -0.22001 -0.22015 3.83914 R5 2.64094 -0.00490 0.00000 -0.01969 -0.01959 2.62135 R6 2.03332 -0.00007 0.00000 -0.00015 -0.00015 2.03317 R7 2.03095 0.00001 0.00000 0.00065 0.00065 2.03160 R8 2.02908 -0.00013 0.00000 -0.00025 -0.00025 2.02883 R9 4.09021 -0.01683 0.00000 -0.16184 -0.16170 3.92852 R10 2.02930 0.00037 0.00000 0.00200 0.00200 2.03130 R11 2.02492 0.00065 0.00000 0.00252 0.00252 2.02745 R12 2.58166 0.00802 0.00000 0.02923 0.02912 2.61078 R13 2.64081 -0.00486 0.00000 -0.01959 -0.01949 2.62133 R14 2.03331 -0.00006 0.00000 -0.00014 -0.00014 2.03318 R15 2.03091 0.00002 0.00000 0.00068 0.00068 2.03159 R16 2.02911 -0.00014 0.00000 -0.00028 -0.00028 2.02884 A1 2.00945 -0.00033 0.00000 -0.01363 -0.01629 1.99316 A2 2.10416 0.00018 0.00000 -0.01252 -0.01383 2.09034 A3 1.70163 0.00203 0.00000 0.02780 0.02798 1.72961 A4 2.10010 -0.00059 0.00000 -0.01616 -0.01858 2.08152 A5 1.59845 0.00297 0.00000 0.06129 0.06160 1.66005 A6 1.75608 -0.00291 0.00000 0.01925 0.01926 1.77534 A7 2.12154 0.00027 0.00000 -0.00973 -0.01036 2.11117 A8 2.07317 -0.00069 0.00000 -0.00625 -0.00631 2.06686 A9 2.05376 0.00040 0.00000 0.00583 0.00574 2.05949 A10 2.08010 0.00003 0.00000 0.00302 0.00304 2.08315 A11 2.07468 0.00016 0.00000 0.00375 0.00373 2.07841 A12 1.73898 0.00266 0.00000 0.01526 0.01562 1.75460 A13 2.00084 0.00022 0.00000 -0.00277 -0.00286 1.99798 A14 1.76645 -0.00186 0.00000 -0.01111 -0.01128 1.75518 A15 1.68052 -0.00171 0.00000 -0.01271 -0.01289 1.66763 A16 1.70149 0.00203 0.00000 0.02788 0.02806 1.72955 A17 1.59867 0.00295 0.00000 0.06115 0.06146 1.66013 A18 1.75593 -0.00289 0.00000 0.01935 0.01936 1.77529 A19 2.00948 -0.00033 0.00000 -0.01364 -0.01630 1.99318 A20 2.10423 0.00017 0.00000 -0.01255 -0.01386 2.09037 A21 2.10003 -0.00058 0.00000 -0.01613 -0.01855 2.08149 A22 2.12143 0.00028 0.00000 -0.00968 -0.01031 2.11112 A23 2.07321 -0.00070 0.00000 -0.00629 -0.00634 2.06687 A24 2.05378 0.00040 0.00000 0.00581 0.00572 2.05950 A25 1.73886 0.00266 0.00000 0.01532 0.01568 1.75455 A26 1.76562 -0.00182 0.00000 -0.01060 -0.01076 1.75485 A27 1.68107 -0.00173 0.00000 -0.01302 -0.01320 1.66787 A28 2.08027 0.00002 0.00000 0.00292 0.00294 2.08320 A29 2.07474 0.00017 0.00000 0.00370 0.00368 2.07842 A30 2.00083 0.00022 0.00000 -0.00276 -0.00285 1.99799 D1 3.08043 0.00079 0.00000 0.01882 0.01844 3.09886 D2 0.22546 0.00079 0.00000 0.05878 0.05819 0.28365 D3 -0.47190 -0.00138 0.00000 -0.10369 -0.10288 -0.57477 D4 2.95632 -0.00138 0.00000 -0.06374 -0.06312 2.89320 D5 1.24162 0.00020 0.00000 -0.02326 -0.02319 1.21843 D6 -1.61335 0.00019 0.00000 0.01669 0.01657 -1.59678 D7 1.02665 0.00031 0.00000 -0.00152 -0.00097 1.02568 D8 -0.99112 -0.00001 0.00000 -0.00005 0.00023 -0.99089 D9 -3.10768 0.00031 0.00000 -0.00074 -0.00057 -3.10825 D10 -0.99106 -0.00001 0.00000 -0.00008 0.00020 -0.99086 D11 -3.00883 -0.00033 0.00000 0.00139 0.00140 -3.00743 D12 1.15779 -0.00001 0.00000 0.00071 0.00060 1.15840 D13 -3.10767 0.00031 0.00000 -0.00075 -0.00058 -3.10825 D14 1.15775 -0.00001 0.00000 0.00072 0.00062 1.15837 D15 -0.95881 0.00032 0.00000 0.00004 -0.00018 -0.95899 D16 3.13602 0.00043 0.00000 0.03852 0.03849 -3.10868 D17 0.54315 -0.00045 0.00000 0.03147 0.03158 0.57473 D18 -1.24993 -0.00008 0.00000 0.03613 0.03621 -1.21372 D19 -0.28915 0.00026 0.00000 -0.00287 -0.00298 -0.29213 D20 -2.88202 -0.00061 0.00000 -0.00993 -0.00989 -2.89191 D21 1.60809 -0.00025 0.00000 -0.00526 -0.00526 1.60283 D22 0.96515 -0.00003 0.00000 -0.00275 -0.00285 0.96230 D23 3.10366 0.00030 0.00000 0.00215 0.00206 3.10572 D24 -1.14265 -0.00036 0.00000 -0.00669 -0.00669 -1.14934 D25 3.10380 0.00030 0.00000 0.00209 0.00199 3.10579 D26 -1.04088 0.00063 0.00000 0.00698 0.00690 -1.03398 D27 0.99600 -0.00003 0.00000 -0.00186 -0.00185 0.99415 D28 -1.14247 -0.00036 0.00000 -0.00680 -0.00681 -1.14927 D29 0.99604 -0.00003 0.00000 -0.00191 -0.00189 0.99415 D30 3.03292 -0.00069 0.00000 -0.01075 -0.01065 3.02227 D31 1.24200 0.00019 0.00000 -0.02347 -0.02340 1.21860 D32 -1.61283 0.00018 0.00000 0.01647 0.01635 -1.59648 D33 3.08056 0.00079 0.00000 0.01876 0.01838 3.09894 D34 0.22573 0.00079 0.00000 0.05871 0.05812 0.28385 D35 -0.47166 -0.00138 0.00000 -0.10380 -0.10299 -0.57466 D36 2.95669 -0.00139 0.00000 -0.06386 -0.06324 2.89345 D37 -1.25032 -0.00006 0.00000 0.03637 0.03644 -1.21388 D38 3.13664 0.00041 0.00000 0.03814 0.03811 -3.10843 D39 0.54334 -0.00045 0.00000 0.03136 0.03147 0.57482 D40 1.60757 -0.00022 0.00000 -0.00502 -0.00503 1.60254 D41 -0.28865 0.00024 0.00000 -0.00325 -0.00336 -0.29201 D42 -2.88195 -0.00062 0.00000 -0.01003 -0.01000 -2.89195 Item Value Threshold Converged? Maximum Force 0.016826 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.110637 0.001800 NO RMS Displacement 0.032931 0.001200 NO Predicted change in Energy=-2.952413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.988628 1.201999 0.233146 2 1 0 -1.273577 2.126854 -0.234726 3 1 0 -0.836990 1.273654 1.292831 4 6 0 -1.405039 0.001806 -0.309834 5 6 0 -1.010409 -1.207184 0.244085 6 1 0 -1.774894 -0.002267 -1.320167 7 1 0 -1.324704 -2.125907 -0.217389 8 1 0 -0.860801 -1.270912 1.305306 9 6 0 0.988720 1.201910 -0.233147 10 1 0 1.273682 2.126762 0.234714 11 1 0 0.837166 1.273514 -1.292851 12 6 0 1.404974 0.001676 0.309898 13 6 0 1.010330 -1.207238 -0.244139 14 1 0 1.774547 -0.002457 1.320334 15 1 0 1.324244 -2.126039 0.217429 16 1 0 0.860968 -1.270936 -1.305402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074922 0.000000 3 H 1.072875 1.803328 0.000000 4 C 1.381554 2.130435 2.123397 0.000000 5 C 2.409306 3.378509 2.698981 1.387160 0.000000 6 H 2.116897 2.441855 3.055389 1.075910 2.117343 7 H 3.375039 4.253103 3.751752 2.131234 1.075077 8 H 2.698362 3.753252 2.544708 2.127131 1.073609 9 C 2.031584 2.444077 2.380541 2.678846 3.166702 10 H 2.444021 2.590155 2.510447 3.462300 4.041331 11 H 2.380610 2.510588 3.080349 2.758813 3.453920 12 C 2.678805 3.462316 2.758711 2.877541 2.701804 13 C 3.166711 4.041348 3.453939 2.701872 2.078882 14 H 3.204346 4.030290 2.906775 3.573127 3.219575 15 H 4.052834 5.004020 4.169573 3.500674 2.509106 16 H 3.450151 4.153023 4.013579 2.783130 2.430437 6 7 8 9 10 6 H 0.000000 7 H 2.434879 0.000000 8 H 3.055837 1.806882 0.000000 9 C 3.204562 4.052967 3.449988 0.000000 10 H 4.030414 5.004118 4.152875 1.074918 0.000000 11 H 2.907098 4.169695 4.013430 1.072878 1.803340 12 C 3.573330 3.500825 2.782813 1.381567 2.130465 13 C 3.219823 2.509393 2.430219 2.409270 3.378492 14 H 4.423888 4.059433 2.924768 2.116915 2.441927 15 H 4.059466 2.684398 2.586337 3.375032 4.253136 16 H 2.925321 2.586872 3.127345 2.698336 3.753217 11 12 13 14 15 11 H 0.000000 12 C 2.123390 0.000000 13 C 2.698873 1.387146 0.000000 14 H 3.055409 1.075910 2.117334 0.000000 15 H 3.751687 2.131253 1.075073 2.434908 0.000000 16 H 2.544592 2.127129 1.073614 3.055840 1.806887 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 0.984161 -1.202806 0.251565 2 1 0 1.277859 -2.127640 -0.210907 3 1 0 0.812757 -1.274478 1.308232 4 6 0 1.410568 -0.002583 -0.283535 5 6 0 1.005582 1.206378 0.262922 6 1 0 1.799232 0.001520 -1.286782 7 1 0 1.328386 2.125123 -0.192595 8 1 0 0.836171 1.270090 1.321163 9 6 0 -0.984131 -1.202839 -0.251587 10 1 0 -1.277726 -2.127711 0.210864 11 1 0 -0.812801 -1.274426 -1.308275 12 6 0 -1.410532 -0.002634 0.283594 13 6 0 -1.005683 1.206308 -0.262968 14 1 0 -1.798919 0.001469 1.286949 15 1 0 -1.328224 2.125087 0.192660 16 1 0 -0.836525 1.270022 -1.321255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5959234 3.9806283 2.4556632 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 231.4058599586 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000003 0.005148 -0.000031 Ang= -0.59 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=4724605. 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) = -231.618852980 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.007772297 0.005781317 0.001833856 2 1 -0.002011506 -0.000032173 0.000279883 3 1 -0.002210317 0.000193268 0.001113018 4 6 -0.003985274 -0.008860048 -0.001288826 5 6 0.000940464 0.003378034 -0.001823336 6 1 0.000123225 0.000324686 -0.000077039 7 1 0.000477799 -0.000292413 -0.000040604 8 1 0.000115959 -0.000487921 -0.000056583 9 6 -0.007767661 0.005767654 -0.001830424 10 1 0.002013005 -0.000031448 -0.000278667 11 1 0.002210302 0.000195444 -0.001110986 12 6 0.003981431 -0.008841597 0.001283564 13 6 -0.000955879 0.003356015 0.001823565 14 1 -0.000118761 0.000326542 0.000075004 15 1 -0.000459406 -0.000290641 0.000036341 16 1 -0.000125679 -0.000486717 0.000061233 ------------------------------------------------------------------- Cartesian Forces: Max 0.008860048 RMS 0.003024000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007013816 RMS 0.001300356 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06400 0.00811 0.01625 0.02287 0.02356 Eigenvalues --- 0.02466 0.03523 0.04590 0.05949 0.06115 Eigenvalues --- 0.06217 0.06223 0.06983 0.07114 0.07239 Eigenvalues --- 0.07815 0.07904 0.08108 0.08118 0.08432 Eigenvalues --- 0.09140 0.09313 0.11380 0.14262 0.14900 Eigenvalues --- 0.15251 0.16945 0.22068 0.36486 0.36487 Eigenvalues --- 0.36636 0.36640 0.36708 0.36713 0.36759 Eigenvalues --- 0.36760 0.37023 0.37027 0.41755 0.43477 Eigenvalues --- 0.51576 0.52228 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 D16 1 -0.58547 0.57002 -0.12839 -0.12839 0.11758 D38 D34 D2 R5 R13 1 0.11743 0.11488 0.11487 -0.11422 -0.11418 RFO step: Lambda0=1.007860373D-04 Lambda=-1.02715013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01737985 RMS(Int)= 0.00024441 Iteration 2 RMS(Cart)= 0.00021743 RMS(Int)= 0.00015565 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03131 0.00038 0.00000 0.00159 0.00159 2.03290 R2 2.02744 0.00080 0.00000 0.00282 0.00282 2.03026 R3 2.61076 0.00701 0.00000 0.01300 0.01298 2.62374 R4 3.83914 0.00042 0.00000 -0.01128 -0.01133 3.82781 R5 2.62135 -0.00242 0.00000 0.00107 0.00108 2.62244 R6 2.03317 0.00003 0.00000 0.00016 0.00016 2.03334 R7 2.03160 0.00013 0.00000 0.00091 0.00091 2.03251 R8 2.02883 -0.00001 0.00000 0.00054 0.00054 2.02937 R9 3.92852 -0.00163 0.00000 -0.11369 -0.11364 3.81487 R10 2.03130 0.00039 0.00000 0.00160 0.00160 2.03290 R11 2.02745 0.00080 0.00000 0.00281 0.00281 2.03026 R12 2.61078 0.00700 0.00000 0.01297 0.01295 2.62374 R13 2.62133 -0.00241 0.00000 0.00109 0.00111 2.62243 R14 2.03318 0.00003 0.00000 0.00016 0.00016 2.03334 R15 2.03159 0.00013 0.00000 0.00091 0.00091 2.03251 R16 2.02884 -0.00001 0.00000 0.00053 0.00053 2.02937 A1 1.99316 -0.00021 0.00000 -0.00564 -0.00638 1.98678 A2 2.09034 -0.00044 0.00000 -0.01225 -0.01246 2.07787 A3 1.72961 0.00124 0.00000 0.02648 0.02651 1.75612 A4 2.08152 -0.00049 0.00000 -0.00652 -0.00683 2.07469 A5 1.66005 0.00189 0.00000 0.02339 0.02341 1.68346 A6 1.77534 -0.00077 0.00000 -0.00059 -0.00055 1.77479 A7 2.11117 -0.00033 0.00000 -0.00691 -0.00714 2.10403 A8 2.06686 -0.00034 0.00000 -0.00350 -0.00351 2.06335 A9 2.05949 0.00056 0.00000 0.00353 0.00349 2.06299 A10 2.08315 -0.00026 0.00000 -0.00405 -0.00413 2.07902 A11 2.07841 0.00038 0.00000 -0.00234 -0.00266 2.07574 A12 1.75460 0.00114 0.00000 0.02323 0.02331 1.77791 A13 1.99798 -0.00009 0.00000 -0.00837 -0.00843 1.98955 A14 1.75518 -0.00041 0.00000 -0.00399 -0.00402 1.75116 A15 1.66763 -0.00084 0.00000 0.00840 0.00835 1.67599 A16 1.72955 0.00124 0.00000 0.02652 0.02656 1.75611 A17 1.66013 0.00188 0.00000 0.02334 0.02336 1.68348 A18 1.77529 -0.00077 0.00000 -0.00054 -0.00051 1.77478 A19 1.99318 -0.00021 0.00000 -0.00566 -0.00639 1.98679 A20 2.09037 -0.00045 0.00000 -0.01226 -0.01248 2.07789 A21 2.08149 -0.00049 0.00000 -0.00651 -0.00681 2.07467 A22 2.11112 -0.00032 0.00000 -0.00687 -0.00710 2.10402 A23 2.06687 -0.00034 0.00000 -0.00352 -0.00352 2.06335 A24 2.05950 0.00056 0.00000 0.00353 0.00349 2.06299 A25 1.75455 0.00114 0.00000 0.02327 0.02335 1.77789 A26 1.75485 -0.00039 0.00000 -0.00371 -0.00374 1.75111 A27 1.66787 -0.00085 0.00000 0.00821 0.00816 1.67603 A28 2.08320 -0.00027 0.00000 -0.00409 -0.00418 2.07902 A29 2.07842 0.00038 0.00000 -0.00236 -0.00268 2.07574 A30 1.99799 -0.00009 0.00000 -0.00838 -0.00843 1.98955 D1 3.09886 0.00107 0.00000 0.00526 0.00518 3.10404 D2 0.28365 0.00133 0.00000 0.02842 0.02826 0.31191 D3 -0.57477 -0.00135 0.00000 -0.04712 -0.04695 -0.62173 D4 2.89320 -0.00109 0.00000 -0.02397 -0.02387 2.86933 D5 1.21843 0.00026 0.00000 -0.02173 -0.02168 1.19675 D6 -1.59678 0.00052 0.00000 0.00142 0.00140 -1.59538 D7 1.02568 0.00059 0.00000 0.00674 0.00699 1.03267 D8 -0.99089 0.00017 0.00000 0.00276 0.00275 -0.98814 D9 -3.10825 0.00029 0.00000 0.00275 0.00293 -3.10532 D10 -0.99086 0.00017 0.00000 0.00274 0.00274 -0.98812 D11 -3.00743 -0.00025 0.00000 -0.00125 -0.00150 -3.00893 D12 1.15840 -0.00013 0.00000 -0.00125 -0.00132 1.15707 D13 -3.10825 0.00029 0.00000 0.00275 0.00292 -3.10532 D14 1.15837 -0.00013 0.00000 -0.00124 -0.00131 1.15706 D15 -0.95899 0.00000 0.00000 -0.00124 -0.00113 -0.96012 D16 -3.10868 0.00054 0.00000 0.00771 0.00773 -3.10095 D17 0.57473 0.00051 0.00000 0.03998 0.03996 0.61469 D18 -1.21372 0.00070 0.00000 0.01656 0.01655 -1.19717 D19 -0.29213 0.00012 0.00000 -0.01661 -0.01662 -0.30875 D20 -2.89191 0.00009 0.00000 0.01566 0.01562 -2.87629 D21 1.60283 0.00027 0.00000 -0.00777 -0.00779 1.59504 D22 0.96230 0.00045 0.00000 -0.00336 -0.00331 0.95899 D23 3.10572 0.00042 0.00000 -0.00108 -0.00103 3.10469 D24 -1.14934 0.00003 0.00000 -0.00841 -0.00846 -1.15780 D25 3.10579 0.00042 0.00000 -0.00113 -0.00109 3.10470 D26 -1.03398 0.00039 0.00000 0.00115 0.00119 -1.03279 D27 0.99415 0.00000 0.00000 -0.00618 -0.00624 0.98791 D28 -1.14927 0.00003 0.00000 -0.00846 -0.00851 -1.15779 D29 0.99415 0.00000 0.00000 -0.00618 -0.00624 0.98791 D30 3.02227 -0.00039 0.00000 -0.01351 -0.01366 3.00861 D31 1.21860 0.00025 0.00000 -0.02185 -0.02180 1.19680 D32 -1.59648 0.00051 0.00000 0.00123 0.00122 -1.59527 D33 3.09894 0.00107 0.00000 0.00522 0.00513 3.10407 D34 0.28385 0.00133 0.00000 0.02830 0.02814 0.31199 D35 -0.57466 -0.00136 0.00000 -0.04721 -0.04704 -0.62170 D36 2.89345 -0.00109 0.00000 -0.02413 -0.02403 2.86942 D37 -1.21388 0.00070 0.00000 0.01667 0.01667 -1.19721 D38 -3.10843 0.00053 0.00000 0.00749 0.00750 -3.10093 D39 0.57482 0.00051 0.00000 0.03989 0.03988 0.61469 D40 1.60254 0.00028 0.00000 -0.00758 -0.00761 1.59493 D41 -0.29201 0.00011 0.00000 -0.01677 -0.01678 -0.30879 D42 -2.89195 0.00009 0.00000 0.01564 0.01560 -2.87635 Item Value Threshold Converged? Maximum Force 0.007014 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.064009 0.001800 NO RMS Displacement 0.017382 0.001200 NO Predicted change in Energy=-4.767378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984861 1.205424 0.236087 2 1 0 -1.299265 2.124939 -0.225339 3 1 0 -0.854018 1.276192 1.300105 4 6 0 -1.404801 -0.000508 -0.308975 5 6 0 -0.981893 -1.205456 0.234214 6 1 0 -1.776319 -0.000524 -1.318799 7 1 0 -1.290832 -2.125579 -0.229200 8 1 0 -0.844307 -1.276427 1.296891 9 6 0 0.984931 1.205329 -0.236074 10 1 0 1.299403 2.124823 0.225345 11 1 0 0.854122 1.276083 -1.300098 12 6 0 1.404746 -0.000641 0.309002 13 6 0 0.981750 -1.205540 -0.234224 14 1 0 1.776162 -0.000696 1.318863 15 1 0 1.290563 -2.125703 0.229196 16 1 0 0.844207 -1.276483 -1.296907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 H 1.074367 1.801554 0.000000 4 C 1.388422 2.129709 2.126609 0.000000 5 C 2.410883 3.376899 2.703896 1.387734 0.000000 6 H 2.120940 2.437381 3.056027 1.075997 2.120100 7 H 3.377231 4.250528 3.755213 2.129619 1.075556 8 H 2.702711 3.754127 2.552640 2.126247 1.073894 9 C 2.025590 2.462387 2.397207 2.677719 3.146657 10 H 2.462371 2.637459 2.551961 3.480697 4.036724 11 H 2.397230 2.552007 3.111076 2.777543 3.447187 12 C 2.677710 3.480702 2.777517 2.876708 2.674550 13 C 3.146665 4.036732 3.447202 2.674569 2.018744 14 H 3.201621 4.044890 2.923806 3.573287 3.199183 15 H 4.034105 4.998176 4.161606 3.474344 2.451720 16 H 3.443171 4.160818 4.018033 2.768061 2.384118 6 7 8 9 10 6 H 0.000000 7 H 2.436961 0.000000 8 H 3.055880 1.802608 0.000000 9 C 3.201699 4.034116 3.443139 0.000000 10 H 4.044940 4.998184 4.160793 1.075765 0.000000 11 H 2.923918 4.161604 4.017999 1.074367 1.801558 12 C 3.573361 3.474358 2.767995 1.388421 2.129716 13 C 3.199267 2.451760 2.384076 2.410872 3.376895 14 H 4.424633 4.039564 2.914589 2.120936 2.437398 15 H 4.039608 2.621779 2.533556 3.377226 4.250536 16 H 2.914739 2.533644 3.094974 2.702695 3.754109 11 12 13 14 15 11 H 0.000000 12 C 2.126596 0.000000 13 C 2.703854 1.387733 0.000000 14 H 3.056023 1.075997 2.120098 0.000000 15 H 3.755178 2.129623 1.075556 2.436972 0.000000 16 H 2.552587 2.126246 1.073894 3.055884 1.802609 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 0.979438 -1.205602 0.257930 2 1 0 1.304104 -2.125089 -0.196390 3 1 0 0.824960 -1.276386 1.318774 4 6 0 1.411305 0.000367 -0.277650 5 6 0 0.976320 1.205278 0.256000 6 1 0 1.805197 0.000418 -1.278958 7 1 0 1.295419 2.125428 -0.200423 8 1 0 0.815120 1.276233 1.315353 9 6 0 -0.979362 -1.205661 -0.257938 10 1 0 -1.303948 -2.125182 0.196367 11 1 0 -0.824907 -1.276399 -1.318789 12 6 0 -1.411296 0.000272 0.277666 13 6 0 -0.976415 1.205208 -0.256009 14 1 0 -1.805087 0.000293 1.279014 15 1 0 -1.295535 2.125344 0.200428 16 1 0 -0.815268 1.276168 -1.315370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954732 4.0345983 2.4733022 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 231.8480158569 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 0.001909 -0.000007 Ang= -0.22 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) = -231.619298554 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000239789 0.000244227 0.000148461 2 1 0.000043261 0.000114398 -0.000106422 3 1 0.000181407 0.000037141 -0.000141707 4 6 -0.001137184 0.000662611 -0.000601841 5 6 0.001044569 -0.000704157 0.000613833 6 1 0.000126431 0.000040220 0.000052608 7 1 -0.000409809 -0.000199602 0.000133732 8 1 -0.000733477 -0.000194701 0.000274184 9 6 -0.000239291 0.000243240 -0.000149836 10 1 -0.000043090 0.000114548 0.000106946 11 1 -0.000181860 0.000038883 0.000141606 12 6 0.001134738 0.000663830 0.000602569 13 6 -0.001046015 -0.000706679 -0.000612161 14 1 -0.000123111 0.000039798 -0.000053557 15 1 0.000411672 -0.000199190 -0.000134230 16 1 0.000731968 -0.000194567 -0.000274185 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137184 RMS 0.000464362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001358131 RMS 0.000289320 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06396 0.00813 0.01532 0.02165 0.02361 Eigenvalues --- 0.02496 0.03516 0.04547 0.05946 0.06113 Eigenvalues --- 0.06267 0.06309 0.07073 0.07104 0.07248 Eigenvalues --- 0.07785 0.07989 0.08015 0.08312 0.08542 Eigenvalues --- 0.09236 0.09289 0.11497 0.14417 0.14775 Eigenvalues --- 0.15136 0.16967 0.22074 0.36486 0.36487 Eigenvalues --- 0.36636 0.36641 0.36708 0.36714 0.36758 Eigenvalues --- 0.36760 0.37026 0.37028 0.41763 0.43678 Eigenvalues --- 0.51568 0.52141 Eigenvectors required to have negative eigenvalues: R4 R9 D35 D3 D16 1 -0.58909 0.56502 -0.12859 -0.12858 0.11761 D38 R5 R13 D34 D2 1 0.11745 -0.11546 -0.11542 0.11346 0.11345 RFO step: Lambda0=1.173810750D-07 Lambda=-4.34913536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291396 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00013 0.00000 0.00038 0.00038 2.03328 R2 2.03026 -0.00012 0.00000 -0.00030 -0.00030 2.02996 R3 2.62374 0.00046 0.00000 0.00137 0.00137 2.62511 R4 3.82781 -0.00019 0.00000 -0.00255 -0.00255 3.82526 R5 2.62244 0.00136 0.00000 0.00268 0.00268 2.62512 R6 2.03334 -0.00009 0.00000 -0.00026 -0.00026 2.03307 R7 2.03251 0.00023 0.00000 0.00065 0.00065 2.03316 R8 2.02937 0.00019 0.00000 0.00052 0.00052 2.02988 R9 3.81487 0.00090 0.00000 0.00285 0.00285 3.81772 R10 2.03290 0.00013 0.00000 0.00038 0.00038 2.03328 R11 2.03026 -0.00012 0.00000 -0.00029 -0.00029 2.02996 R12 2.62374 0.00046 0.00000 0.00137 0.00137 2.62511 R13 2.62243 0.00136 0.00000 0.00268 0.00268 2.62512 R14 2.03334 -0.00009 0.00000 -0.00026 -0.00026 2.03308 R15 2.03251 0.00023 0.00000 0.00065 0.00065 2.03315 R16 2.02937 0.00019 0.00000 0.00052 0.00052 2.02988 A1 1.98678 0.00003 0.00000 -0.00005 -0.00005 1.98673 A2 2.07787 -0.00001 0.00000 -0.00044 -0.00044 2.07743 A3 1.75612 -0.00013 0.00000 -0.00083 -0.00083 1.75529 A4 2.07469 0.00004 0.00000 0.00063 0.00063 2.07532 A5 1.68346 -0.00019 0.00000 -0.00120 -0.00121 1.68225 A6 1.77479 0.00021 0.00000 0.00170 0.00170 1.77648 A7 2.10403 -0.00003 0.00000 -0.00015 -0.00015 2.10388 A8 2.06335 -0.00005 0.00000 -0.00094 -0.00095 2.06241 A9 2.06299 0.00006 0.00000 -0.00011 -0.00011 2.06288 A10 2.07902 -0.00006 0.00000 -0.00162 -0.00163 2.07739 A11 2.07574 -0.00008 0.00000 -0.00088 -0.00090 2.07484 A12 1.77791 -0.00019 0.00000 0.00050 0.00050 1.77842 A13 1.98955 -0.00017 0.00000 -0.00309 -0.00312 1.98643 A14 1.75116 0.00025 0.00000 0.00316 0.00316 1.75431 A15 1.67599 0.00054 0.00000 0.00669 0.00669 1.68267 A16 1.75611 -0.00013 0.00000 -0.00082 -0.00082 1.75528 A17 1.68348 -0.00020 0.00000 -0.00122 -0.00122 1.68226 A18 1.77478 0.00021 0.00000 0.00170 0.00170 1.77648 A19 1.98679 0.00003 0.00000 -0.00005 -0.00006 1.98673 A20 2.07789 -0.00001 0.00000 -0.00045 -0.00045 2.07744 A21 2.07467 0.00004 0.00000 0.00064 0.00064 2.07532 A22 2.10402 -0.00003 0.00000 -0.00014 -0.00015 2.10387 A23 2.06335 -0.00005 0.00000 -0.00094 -0.00094 2.06241 A24 2.06299 0.00006 0.00000 -0.00011 -0.00011 2.06287 A25 1.77789 -0.00018 0.00000 0.00051 0.00051 1.77841 A26 1.75111 0.00026 0.00000 0.00318 0.00318 1.75429 A27 1.67603 0.00054 0.00000 0.00666 0.00666 1.68269 A28 2.07902 -0.00006 0.00000 -0.00162 -0.00163 2.07740 A29 2.07574 -0.00008 0.00000 -0.00089 -0.00090 2.07484 A30 1.98955 -0.00017 0.00000 -0.00309 -0.00312 1.98644 D1 3.10404 -0.00006 0.00000 -0.00189 -0.00189 3.10215 D2 0.31191 0.00001 0.00000 0.00198 0.00198 0.31389 D3 -0.62173 0.00005 0.00000 -0.00165 -0.00165 -0.62338 D4 2.86933 0.00012 0.00000 0.00222 0.00222 2.87155 D5 1.19675 -0.00004 0.00000 -0.00181 -0.00181 1.19494 D6 -1.59538 0.00004 0.00000 0.00206 0.00206 -1.59332 D7 1.03267 -0.00002 0.00000 0.00078 0.00078 1.03345 D8 -0.98814 0.00003 0.00000 0.00133 0.00133 -0.98680 D9 -3.10532 -0.00001 0.00000 0.00059 0.00059 -3.10472 D10 -0.98812 0.00002 0.00000 0.00132 0.00132 -0.98680 D11 -3.00893 0.00007 0.00000 0.00188 0.00188 -3.00705 D12 1.15707 0.00004 0.00000 0.00114 0.00114 1.15822 D13 -3.10532 -0.00001 0.00000 0.00060 0.00060 -3.10473 D14 1.15706 0.00004 0.00000 0.00115 0.00115 1.15821 D15 -0.96012 0.00001 0.00000 0.00042 0.00042 -0.95971 D16 -3.10095 -0.00018 0.00000 -0.00114 -0.00114 -3.10209 D17 0.61469 0.00048 0.00000 0.01036 0.01035 0.62504 D18 -1.19717 -0.00002 0.00000 0.00236 0.00236 -1.19481 D19 -0.30875 -0.00028 0.00000 -0.00517 -0.00517 -0.31392 D20 -2.87629 0.00038 0.00000 0.00632 0.00632 -2.86997 D21 1.59504 -0.00012 0.00000 -0.00167 -0.00167 1.59336 D22 0.95899 0.00006 0.00000 -0.00103 -0.00103 0.95796 D23 3.10469 0.00002 0.00000 -0.00143 -0.00143 3.10326 D24 -1.15780 0.00002 0.00000 -0.00229 -0.00229 -1.16009 D25 3.10470 0.00002 0.00000 -0.00144 -0.00144 3.10326 D26 -1.03279 -0.00003 0.00000 -0.00184 -0.00185 -1.03463 D27 0.98791 -0.00002 0.00000 -0.00270 -0.00270 0.98521 D28 -1.15779 0.00002 0.00000 -0.00230 -0.00230 -1.16009 D29 0.98791 -0.00002 0.00000 -0.00270 -0.00270 0.98521 D30 3.00861 -0.00001 0.00000 -0.00356 -0.00356 3.00505 D31 1.19680 -0.00004 0.00000 -0.00184 -0.00184 1.19496 D32 -1.59527 0.00003 0.00000 0.00199 0.00199 -1.59328 D33 3.10407 -0.00006 0.00000 -0.00190 -0.00190 3.10216 D34 0.31199 0.00001 0.00000 0.00193 0.00193 0.31392 D35 -0.62170 0.00005 0.00000 -0.00167 -0.00167 -0.62336 D36 2.86942 0.00012 0.00000 0.00217 0.00217 2.87158 D37 -1.19721 -0.00002 0.00000 0.00238 0.00238 -1.19483 D38 -3.10093 -0.00018 0.00000 -0.00116 -0.00115 -3.10208 D39 0.61469 0.00048 0.00000 0.01035 0.01035 0.62504 D40 1.59493 -0.00012 0.00000 -0.00161 -0.00161 1.59332 D41 -0.30879 -0.00028 0.00000 -0.00515 -0.00515 -0.31394 D42 -2.87635 0.00038 0.00000 0.00636 0.00635 -2.87000 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.014042 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-2.167158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984147 1.206090 0.236179 2 1 0 -1.297973 2.125719 -0.225882 3 1 0 -0.851784 1.277849 1.299785 4 6 0 -1.406579 -0.000177 -0.308067 5 6 0 -0.982555 -1.206548 0.234718 6 1 0 -1.777129 0.000449 -1.318097 7 1 0 -1.295121 -2.125947 -0.228496 8 1 0 -0.851737 -1.279380 1.298400 9 6 0 0.984213 1.205998 -0.236166 10 1 0 1.298115 2.125601 0.225894 11 1 0 0.851868 1.277762 -1.299774 12 6 0 1.406526 -0.000308 0.308086 13 6 0 0.982400 -1.206636 -0.234716 14 1 0 1.777034 0.000276 1.318131 15 1 0 1.294864 -2.126070 0.228495 16 1 0 0.851595 -1.279442 -1.298402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075967 0.000000 3 H 1.074210 1.801563 0.000000 4 C 1.389148 2.130254 2.127519 0.000000 5 C 2.412639 3.378705 2.706233 1.389152 0.000000 6 H 2.120887 2.437068 3.056357 1.075857 2.121185 7 H 3.378624 4.251668 3.757395 2.130177 1.075899 8 H 2.706180 3.757295 2.557230 2.127193 1.074168 9 C 2.024241 2.460563 2.394826 2.678790 3.148060 10 H 2.460554 2.635104 2.548331 3.481295 4.037914 11 H 2.394836 2.548352 3.108076 2.777984 3.448415 12 C 2.678784 3.481297 2.777970 2.879792 2.677331 13 C 3.148061 4.037916 3.448417 2.677339 2.020251 14 H 3.201363 4.044398 2.922877 3.574900 3.200865 15 H 4.036984 5.000698 4.164424 3.479241 2.456053 16 H 3.450037 4.167261 4.023904 2.777883 2.391626 6 7 8 9 10 6 H 0.000000 7 H 2.437442 0.000000 8 H 3.056202 1.801298 0.000000 9 C 3.201396 4.036989 3.450031 0.000000 10 H 4.044417 5.000700 4.167258 1.075966 0.000000 11 H 2.922925 4.164424 4.023898 1.074211 1.801564 12 C 3.574931 3.479246 2.777859 1.389148 2.130258 13 C 3.200901 2.456068 2.391609 2.412634 3.378704 14 H 4.425130 4.043639 2.923756 2.120889 2.437079 15 H 4.043658 2.629993 2.543517 3.378623 4.251674 16 H 2.923816 2.543552 3.105595 2.706168 3.757283 11 12 13 14 15 11 H 0.000000 12 C 2.127516 0.000000 13 C 2.706218 1.389151 0.000000 14 H 3.056359 1.075857 2.121182 0.000000 15 H 3.757383 2.130180 1.075899 2.437446 0.000000 16 H 2.557204 2.127189 1.074168 3.056200 1.801299 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 0.978856 -1.206314 0.257373 2 1 0 1.302638 -2.125925 -0.197802 3 1 0 0.823554 -1.278082 1.317872 4 6 0 1.412881 -0.000023 -0.277620 5 6 0 0.977167 1.206324 0.255881 6 1 0 1.805161 -0.000627 -1.279410 7 1 0 1.299617 2.125741 -0.200473 8 1 0 0.823402 1.279147 1.316489 9 6 0 -0.978843 -1.206325 -0.257376 10 1 0 -1.302603 -2.125946 0.197794 11 1 0 -0.823551 -1.278080 -1.317878 12 6 0 -1.412877 -0.000042 0.277628 13 6 0 -0.977189 1.206308 -0.255885 14 1 0 -1.805114 -0.000649 1.279435 15 1 0 -1.299635 2.125726 0.200469 16 1 0 -0.823444 1.279124 -1.316497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899773 4.0297171 2.4697824 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 231.7126301146 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000164 0.000014 Ang= 0.02 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) = -231.619322008 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000198797 -0.000305891 -0.000068123 2 1 0.000044315 -0.000008225 -0.000032712 3 1 0.000077276 -0.000023692 -0.000013682 4 6 -0.000026684 0.000625864 -0.000098050 5 6 0.000548831 -0.000249580 0.000142680 6 1 0.000032301 -0.000022629 -0.000017691 7 1 -0.000121605 -0.000025547 -0.000009629 8 1 -0.000053171 0.000009791 0.000075847 9 6 0.000198601 -0.000306617 0.000067876 10 1 -0.000044036 -0.000008227 0.000033016 11 1 -0.000077348 -0.000023315 0.000013944 12 6 0.000026089 0.000626618 0.000098752 13 6 -0.000549675 -0.000250336 -0.000143214 14 1 -0.000031017 -0.000022252 0.000017059 15 1 0.000122358 -0.000025370 0.000009631 16 1 0.000052563 0.000009408 -0.000075704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000626618 RMS 0.000200096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349255 RMS 0.000085892 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06652 0.00858 0.01515 0.01954 0.02362 Eigenvalues --- 0.02504 0.03517 0.04545 0.05964 0.06054 Eigenvalues --- 0.06258 0.06422 0.07063 0.07097 0.07441 Eigenvalues --- 0.07783 0.07972 0.08027 0.08082 0.08521 Eigenvalues --- 0.09247 0.09437 0.11510 0.14434 0.14757 Eigenvalues --- 0.15148 0.16974 0.22074 0.36486 0.36488 Eigenvalues --- 0.36617 0.36638 0.36699 0.36710 0.36759 Eigenvalues --- 0.36761 0.37026 0.37028 0.41768 0.43128 Eigenvalues --- 0.51572 0.52381 Eigenvectors required to have negative eigenvalues: R9 R4 R5 R13 D16 1 0.57724 -0.54861 -0.12298 -0.12295 0.11792 D38 D19 D41 D3 D35 1 0.11787 0.11306 0.11277 -0.10928 -0.10919 RFO step: Lambda0=1.850096117D-06 Lambda=-2.58442976D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104691 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 -0.00001 0.00000 0.00003 0.00003 2.03331 R2 2.02996 -0.00001 0.00000 0.00005 0.00005 2.03001 R3 2.62511 -0.00035 0.00000 0.00026 0.00026 2.62537 R4 3.82526 -0.00009 0.00000 -0.00742 -0.00742 3.81784 R5 2.62512 0.00033 0.00000 0.00005 0.00005 2.62516 R6 2.03307 0.00001 0.00000 0.00001 0.00001 2.03309 R7 2.03316 0.00006 0.00000 0.00020 0.00020 2.03336 R8 2.02988 0.00007 0.00000 0.00019 0.00019 2.03007 R9 3.81772 -0.00021 0.00000 0.00002 0.00002 3.81774 R10 2.03328 -0.00001 0.00000 0.00003 0.00003 2.03331 R11 2.02996 -0.00001 0.00000 0.00005 0.00005 2.03001 R12 2.62511 -0.00035 0.00000 0.00026 0.00026 2.62537 R13 2.62512 0.00033 0.00000 0.00005 0.00005 2.62516 R14 2.03308 0.00001 0.00000 0.00001 0.00001 2.03309 R15 2.03315 0.00006 0.00000 0.00020 0.00020 2.03336 R16 2.02988 0.00007 0.00000 0.00019 0.00019 2.03007 A1 1.98673 0.00003 0.00000 -0.00016 -0.00016 1.98657 A2 2.07743 -0.00002 0.00000 -0.00050 -0.00050 2.07693 A3 1.75529 -0.00002 0.00000 -0.00011 -0.00011 1.75518 A4 2.07532 0.00003 0.00000 -0.00042 -0.00042 2.07491 A5 1.68225 -0.00008 0.00000 0.00093 0.00093 1.68318 A6 1.77648 0.00004 0.00000 0.00110 0.00110 1.77759 A7 2.10388 -0.00003 0.00000 -0.00070 -0.00070 2.10318 A8 2.06241 0.00005 0.00000 0.00024 0.00024 2.06264 A9 2.06288 -0.00002 0.00000 0.00008 0.00008 2.06295 A10 2.07739 -0.00003 0.00000 -0.00046 -0.00046 2.07693 A11 2.07484 -0.00001 0.00000 0.00017 0.00017 2.07501 A12 1.77842 -0.00005 0.00000 -0.00059 -0.00059 1.77782 A13 1.98643 0.00000 0.00000 -0.00009 -0.00009 1.98634 A14 1.75431 0.00005 0.00000 0.00084 0.00084 1.75515 A15 1.68267 0.00009 0.00000 0.00051 0.00051 1.68318 A16 1.75528 -0.00002 0.00000 -0.00010 -0.00010 1.75518 A17 1.68226 -0.00008 0.00000 0.00092 0.00092 1.68318 A18 1.77648 0.00004 0.00000 0.00111 0.00111 1.77759 A19 1.98673 0.00003 0.00000 -0.00016 -0.00016 1.98657 A20 2.07744 -0.00002 0.00000 -0.00051 -0.00051 2.07693 A21 2.07532 0.00003 0.00000 -0.00041 -0.00041 2.07490 A22 2.10387 -0.00003 0.00000 -0.00070 -0.00070 2.10318 A23 2.06241 0.00005 0.00000 0.00024 0.00024 2.06264 A24 2.06287 -0.00002 0.00000 0.00008 0.00008 2.06295 A25 1.77841 -0.00005 0.00000 -0.00059 -0.00059 1.77782 A26 1.75429 0.00005 0.00000 0.00085 0.00085 1.75514 A27 1.68269 0.00009 0.00000 0.00049 0.00049 1.68318 A28 2.07740 -0.00003 0.00000 -0.00046 -0.00046 2.07693 A29 2.07484 -0.00001 0.00000 0.00017 0.00017 2.07501 A30 1.98644 0.00000 0.00000 -0.00009 -0.00009 1.98634 D1 3.10215 -0.00004 0.00000 0.00033 0.00033 3.10248 D2 0.31389 -0.00004 0.00000 0.00152 0.00152 0.31541 D3 -0.62338 0.00003 0.00000 -0.00170 -0.00170 -0.62508 D4 2.87155 0.00003 0.00000 -0.00051 -0.00051 2.87103 D5 1.19494 -0.00003 0.00000 -0.00006 -0.00006 1.19489 D6 -1.59332 -0.00003 0.00000 0.00113 0.00113 -1.59219 D7 1.03345 0.00000 0.00000 0.00029 0.00029 1.03374 D8 -0.98680 0.00000 0.00000 0.00024 0.00024 -0.98656 D9 -3.10472 -0.00002 0.00000 0.00010 0.00010 -3.10462 D10 -0.98680 0.00000 0.00000 0.00024 0.00024 -0.98656 D11 -3.00705 -0.00001 0.00000 0.00018 0.00018 -3.00687 D12 1.15822 -0.00002 0.00000 0.00004 0.00004 1.15826 D13 -3.10473 -0.00002 0.00000 0.00010 0.00010 -3.10462 D14 1.15821 -0.00002 0.00000 0.00005 0.00005 1.15826 D15 -0.95971 -0.00004 0.00000 -0.00009 -0.00009 -0.95980 D16 -3.10209 -0.00008 0.00000 -0.00013 -0.00013 -3.10222 D17 0.62504 0.00001 0.00000 0.00060 0.00060 0.62564 D18 -1.19481 -0.00007 0.00000 0.00030 0.00030 -1.19451 D19 -0.31392 -0.00007 0.00000 -0.00129 -0.00129 -0.31521 D20 -2.86997 0.00002 0.00000 -0.00056 -0.00056 -2.87053 D21 1.59336 -0.00006 0.00000 -0.00086 -0.00086 1.59251 D22 0.95796 0.00003 0.00000 0.00103 0.00103 0.95899 D23 3.10326 -0.00001 0.00000 0.00063 0.00063 3.10389 D24 -1.16009 0.00002 0.00000 0.00085 0.00085 -1.15924 D25 3.10326 -0.00001 0.00000 0.00063 0.00063 3.10389 D26 -1.03463 -0.00005 0.00000 0.00024 0.00024 -1.03439 D27 0.98521 -0.00001 0.00000 0.00045 0.00045 0.98566 D28 -1.16009 0.00002 0.00000 0.00085 0.00085 -1.15924 D29 0.98521 -0.00001 0.00000 0.00045 0.00045 0.98566 D30 3.00505 0.00002 0.00000 0.00067 0.00067 3.00572 D31 1.19496 -0.00003 0.00000 -0.00007 -0.00007 1.19489 D32 -1.59328 -0.00003 0.00000 0.00110 0.00110 -1.59218 D33 3.10216 -0.00004 0.00000 0.00033 0.00033 3.10249 D34 0.31392 -0.00004 0.00000 0.00150 0.00150 0.31542 D35 -0.62336 0.00003 0.00000 -0.00171 -0.00171 -0.62508 D36 2.87158 0.00003 0.00000 -0.00054 -0.00054 2.87104 D37 -1.19483 -0.00007 0.00000 0.00032 0.00032 -1.19451 D38 -3.10208 -0.00008 0.00000 -0.00014 -0.00014 -3.10222 D39 0.62504 0.00001 0.00000 0.00060 0.00060 0.62564 D40 1.59332 -0.00006 0.00000 -0.00083 -0.00083 1.59249 D41 -0.31394 -0.00007 0.00000 -0.00128 -0.00128 -0.31522 D42 -2.87000 0.00002 0.00000 -0.00054 -0.00054 -2.87054 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.003766 0.001800 NO RMS Displacement 0.001047 0.001200 YES Predicted change in Energy=-3.671168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982252 1.205899 0.235666 2 1 0 -1.295980 2.125485 -0.226585 3 1 0 -0.850934 1.277745 1.299423 4 6 0 -1.406132 -0.000179 -0.308222 5 6 0 -0.982442 -1.206398 0.235225 6 1 0 -1.776189 0.000182 -1.318440 7 1 0 -1.296092 -2.125807 -0.227481 8 1 0 -0.851600 -1.278873 1.299028 9 6 0 0.982314 1.205808 -0.235651 10 1 0 1.296125 2.125365 0.226601 11 1 0 0.851006 1.277667 -1.299409 12 6 0 1.406081 -0.000310 0.308235 13 6 0 0.982281 -1.206487 -0.235220 14 1 0 1.776126 0.000012 1.318458 15 1 0 1.295843 -2.125929 0.227482 16 1 0 0.851437 -1.278943 -1.299024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 H 1.074237 1.801508 0.000000 4 C 1.389285 2.130081 2.127407 0.000000 5 C 2.412296 3.378316 2.705694 1.389177 0.000000 6 H 2.121164 2.437143 3.056383 1.075864 2.121260 7 H 3.378353 4.251292 3.756830 2.130005 1.076005 8 H 2.705901 3.756943 2.556618 2.127397 1.074267 9 C 2.020312 2.456932 2.392160 2.676630 3.146542 10 H 2.456929 2.631423 2.545441 3.479392 4.036407 11 H 2.392162 2.545446 3.106530 2.776691 3.447783 12 C 2.676629 3.479393 2.776688 2.878987 2.676755 13 C 3.146542 4.036408 3.447784 2.676757 2.020260 14 H 3.199258 4.042602 2.921372 3.573914 3.199768 15 H 4.036193 4.999824 4.164458 3.479434 2.456863 16 H 3.448496 4.165532 4.023264 2.777327 2.392132 6 7 8 9 10 6 H 0.000000 7 H 2.437317 0.000000 8 H 3.056467 1.801417 0.000000 9 C 3.199267 4.036194 3.448496 0.000000 10 H 4.042607 4.999825 4.165532 1.075983 0.000000 11 H 2.921384 4.164456 4.023262 1.074237 1.801508 12 C 3.573922 3.479435 2.777322 1.389285 2.130082 13 C 3.199777 2.456866 2.392128 2.412295 3.378316 14 H 4.424045 4.043212 2.922477 2.121164 2.437146 15 H 4.043217 2.631562 2.545039 3.378352 4.251294 16 H 2.922491 2.545047 3.106479 2.705897 3.756939 11 12 13 14 15 11 H 0.000000 12 C 2.127405 0.000000 13 C 2.705689 1.389177 0.000000 14 H 3.056383 1.075864 2.121260 0.000000 15 H 3.756826 2.130006 1.076005 2.437319 0.000000 16 H 2.556610 2.127396 1.074267 3.056467 1.801417 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 0.976923 -1.206137 0.256979 2 1 0 1.300681 -2.125707 -0.198336 3 1 0 0.822491 -1.277992 1.317627 4 6 0 1.412482 -0.000038 -0.277554 5 6 0 0.977007 1.206160 0.256545 6 1 0 1.804436 -0.000379 -1.279480 7 1 0 1.300609 2.125585 -0.199226 8 1 0 0.823042 1.278626 1.317249 9 6 0 -0.976920 -1.206139 -0.256980 10 1 0 -1.300672 -2.125713 0.198333 11 1 0 -0.822490 -1.277990 -1.317628 12 6 0 -1.412481 -0.000043 0.277556 13 6 0 -0.977012 1.206156 -0.256546 14 1 0 -1.804424 -0.000384 1.279487 15 1 0 -1.300614 2.125581 0.199224 16 1 0 -0.823052 1.278620 -1.317251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908621 4.0340749 2.4717908 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 231.7652720109 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\dv1111\Desktop\Physical Comp. lab\Optimizing the Chair and Boat Transition Structures\d)\freeze coordinate 2nd step of optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000089 0.000003 Ang= -0.01 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) = -231.619322398 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 0.000005987 0.000003958 -0.000020033 2 1 -0.000008094 0.000014154 0.000012398 3 1 -0.000009596 -0.000006506 0.000001135 4 6 -0.000006830 0.000090850 -0.000015178 5 6 -0.000012980 -0.000114429 0.000029991 6 1 0.000009659 -0.000018630 0.000007458 7 1 -0.000006259 0.000000250 0.000008426 8 1 0.000005473 0.000030339 -0.000018313 9 6 -0.000006146 0.000004017 0.000019854 10 1 0.000008192 0.000014131 -0.000012295 11 1 0.000009607 -0.000006365 -0.000001126 12 6 0.000006490 0.000090549 0.000015422 13 6 0.000012933 -0.000114116 -0.000030162 14 1 -0.000009263 -0.000018573 -0.000007687 15 1 0.000006379 0.000000179 -0.000008362 16 1 -0.000005550 0.000030190 0.000018472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114429 RMS 0.000032614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078715 RMS 0.000015160 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06449 0.00818 0.01728 0.01883 0.02362 Eigenvalues --- 0.02512 0.03519 0.04543 0.05964 0.06031 Eigenvalues --- 0.06262 0.06409 0.07060 0.07119 0.07448 Eigenvalues --- 0.07853 0.07966 0.07992 0.08031 0.08549 Eigenvalues --- 0.09249 0.09502 0.11514 0.14465 0.14749 Eigenvalues --- 0.15143 0.16972 0.22075 0.36486 0.36487 Eigenvalues --- 0.36607 0.36638 0.36705 0.36711 0.36760 Eigenvalues --- 0.36762 0.37026 0.37028 0.41767 0.42441 Eigenvalues --- 0.51572 0.52317 Eigenvectors required to have negative eigenvalues: R4 R9 D3 D35 D16 1 -0.55532 0.55531 -0.12130 -0.12124 0.11803 D38 D4 D36 A5 A17 1 0.11793 -0.11692 -0.11663 0.11532 0.11522 RFO step: Lambda0=2.363946469D-10 Lambda=-1.27427688D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025212 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R2 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R3 2.62537 0.00001 0.00000 -0.00001 -0.00001 2.62536 R4 3.81784 0.00000 0.00000 0.00034 0.00034 3.81818 R5 2.62516 0.00008 0.00000 0.00018 0.00018 2.62534 R6 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R7 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R8 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 R9 3.81774 0.00002 0.00000 0.00015 0.00015 3.81789 R10 2.03331 0.00001 0.00000 0.00002 0.00002 2.03334 R11 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R12 2.62537 0.00001 0.00000 -0.00001 -0.00001 2.62536 R13 2.62516 0.00008 0.00000 0.00018 0.00018 2.62534 R14 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R15 2.03336 0.00000 0.00000 -0.00001 -0.00001 2.03335 R16 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 A1 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98652 A2 2.07693 0.00001 0.00000 0.00013 0.00013 2.07706 A3 1.75518 0.00000 0.00000 0.00008 0.00008 1.75527 A4 2.07491 -0.00001 0.00000 -0.00013 -0.00013 2.07478 A5 1.68318 0.00000 0.00000 -0.00001 -0.00001 1.68317 A6 1.77759 0.00000 0.00000 0.00001 0.00001 1.77759 A7 2.10318 0.00002 0.00000 0.00006 0.00006 2.10324 A8 2.06264 0.00001 0.00000 0.00010 0.00010 2.06275 A9 2.06295 -0.00003 0.00000 -0.00016 -0.00016 2.06280 A10 2.07693 0.00001 0.00000 0.00012 0.00012 2.07705 A11 2.07501 -0.00001 0.00000 -0.00021 -0.00021 2.07480 A12 1.77782 -0.00001 0.00000 -0.00012 -0.00012 1.77770 A13 1.98634 0.00001 0.00000 0.00009 0.00009 1.98643 A14 1.75515 0.00001 0.00000 0.00012 0.00012 1.75526 A15 1.68318 0.00000 0.00000 0.00002 0.00002 1.68320 A16 1.75518 0.00000 0.00000 0.00008 0.00008 1.75526 A17 1.68318 0.00000 0.00000 -0.00001 -0.00001 1.68317 A18 1.77759 0.00000 0.00000 0.00001 0.00001 1.77759 A19 1.98657 0.00000 0.00000 -0.00005 -0.00005 1.98652 A20 2.07693 0.00001 0.00000 0.00013 0.00013 2.07706 A21 2.07490 -0.00001 0.00000 -0.00012 -0.00012 2.07478 A22 2.10318 0.00002 0.00000 0.00006 0.00006 2.10324 A23 2.06264 0.00001 0.00000 0.00010 0.00010 2.06275 A24 2.06295 -0.00003 0.00000 -0.00016 -0.00016 2.06280 A25 1.77782 -0.00001 0.00000 -0.00012 -0.00012 1.77770 A26 1.75514 0.00001 0.00000 0.00012 0.00012 1.75526 A27 1.68318 0.00000 0.00000 0.00002 0.00002 1.68320 A28 2.07693 0.00001 0.00000 0.00012 0.00012 2.07705 A29 2.07501 -0.00001 0.00000 -0.00021 -0.00021 2.07480 A30 1.98634 0.00001 0.00000 0.00009 0.00009 1.98643 D1 3.10248 0.00001 0.00000 0.00009 0.00009 3.10258 D2 0.31541 0.00001 0.00000 0.00011 0.00011 0.31552 D3 -0.62508 -0.00001 0.00000 -0.00001 -0.00001 -0.62509 D4 2.87103 -0.00001 0.00000 0.00001 0.00001 2.87104 D5 1.19489 0.00000 0.00000 -0.00007 -0.00007 1.19482 D6 -1.59219 0.00000 0.00000 -0.00005 -0.00005 -1.59224 D7 1.03374 -0.00001 0.00000 -0.00003 -0.00003 1.03371 D8 -0.98656 -0.00001 0.00000 0.00001 0.00001 -0.98656 D9 -3.10462 0.00000 0.00000 0.00014 0.00014 -3.10448 D10 -0.98656 -0.00001 0.00000 0.00001 0.00001 -0.98656 D11 -3.00687 -0.00001 0.00000 0.00005 0.00005 -3.00682 D12 1.15826 0.00000 0.00000 0.00018 0.00018 1.15844 D13 -3.10462 0.00000 0.00000 0.00014 0.00014 -3.10448 D14 1.15826 0.00000 0.00000 0.00018 0.00018 1.15844 D15 -0.95980 0.00001 0.00000 0.00031 0.00031 -0.95949 D16 -3.10222 -0.00001 0.00000 -0.00035 -0.00035 -3.10257 D17 0.62564 -0.00001 0.00000 -0.00037 -0.00037 0.62527 D18 -1.19451 -0.00001 0.00000 -0.00024 -0.00024 -1.19475 D19 -0.31521 0.00000 0.00000 -0.00031 -0.00031 -0.31552 D20 -2.87053 -0.00001 0.00000 -0.00033 -0.00033 -2.87086 D21 1.59251 0.00000 0.00000 -0.00020 -0.00020 1.59230 D22 0.95899 -0.00001 0.00000 0.00028 0.00028 0.95927 D23 3.10389 -0.00001 0.00000 0.00040 0.00040 3.10429 D24 -1.15924 0.00000 0.00000 0.00052 0.00052 -1.15872 D25 3.10389 -0.00001 0.00000 0.00040 0.00040 3.10429 D26 -1.03439 0.00000 0.00000 0.00053 0.00053 -1.03387 D27 0.98566 0.00001 0.00000 0.00065 0.00065 0.98631 D28 -1.15924 0.00000 0.00000 0.00052 0.00052 -1.15872 D29 0.98566 0.00001 0.00000 0.00065 0.00065 0.98631 D30 3.00572 0.00002 0.00000 0.00077 0.00077 3.00649 D31 1.19489 0.00000 0.00000 -0.00007 -0.00007 1.19482 D32 -1.59218 0.00000 0.00000 -0.00006 -0.00006 -1.59224 D33 3.10249 0.00001 0.00000 0.00009 0.00009 3.10258 D34 0.31542 0.00001 0.00000 0.00010 0.00010 0.31552 D35 -0.62508 -0.00001 0.00000 -0.00001 -0.00001 -0.62509 D36 2.87104 -0.00001 0.00000 0.00000 0.00000 2.87104 D37 -1.19451 -0.00001 0.00000 -0.00024 -0.00024 -1.19475 D38 -3.10222 -0.00001 0.00000 -0.00035 -0.00035 -3.10257 D39 0.62564 -0.00001 0.00000 -0.00036 -0.00036 0.62527 D40 1.59249 0.00000 0.00000 -0.00019 -0.00019 1.59230 D41 -0.31522 0.00000 0.00000 -0.00030 -0.00030 -0.31552 D42 -2.87054 -0.00001 0.00000 -0.00032 -0.00032 -2.87086 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-6.359582D-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) 2.0203 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,13) 2.0203 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3892 -DE/DX = 0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8222 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9991 -DE/DX = 0.0 ! ! A3 A(2,1,9) 100.5646 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8833 -DE/DX = 0.0 ! ! A5 A(3,1,9) 96.4391 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8482 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5033 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1808 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1986 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.9994 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8892 -DE/DX = 0.0 ! ! A12 A(4,5,13) 101.8618 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8091 -DE/DX = 0.0 ! ! A14 A(7,5,13) 100.5625 -DE/DX = 0.0 ! ! A15 A(8,5,13) 96.4389 -DE/DX = 0.0 ! ! A16 A(1,9,10) 100.5644 -DE/DX = 0.0 ! ! A17 A(1,9,11) 96.4392 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8481 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8222 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.9993 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8832 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5032 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1808 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1985 -DE/DX = 0.0 ! ! A25 A(5,13,12) 101.8617 -DE/DX = 0.0 ! ! A26 A(5,13,15) 100.5623 -DE/DX = 0.0 ! ! A27 A(5,13,16) 96.4392 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.9995 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8891 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8091 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7593 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0717 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8144 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.498 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) 68.4619 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -91.2257 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 59.2289 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.526 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.8817 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.5259 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -172.2808 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 66.3634 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.8818 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 66.3633 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9924 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7442 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8465 -DE/DX = 0.0 ! ! D18 D(1,4,5,13) -68.4402 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -18.0601 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -164.4695 -DE/DX = 0.0 ! ! D21 D(6,4,5,13) 91.2439 -DE/DX = 0.0 ! ! D22 D(4,5,13,12) 54.9461 -DE/DX = 0.0 ! ! D23 D(4,5,13,15) 177.8398 -DE/DX = 0.0 ! ! D24 D(4,5,13,16) -66.4194 -DE/DX = 0.0 ! ! D25 D(7,5,13,12) 177.8398 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) -59.2664 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) 56.4744 -DE/DX = 0.0 ! ! D28 D(8,5,13,12) -66.4194 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) 56.4743 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) 172.2151 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) 68.4622 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) -91.225 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7594 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0723 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8142 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4987 -DE/DX = 0.0 ! ! D37 D(9,12,13,5) -68.4405 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7442 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8464 -DE/DX = 0.0 ! ! D40 D(14,12,13,5) 91.2431 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.0606 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.47 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982252 1.205899 0.235666 2 1 0 -1.295980 2.125485 -0.226585 3 1 0 -0.850934 1.277745 1.299423 4 6 0 -1.406132 -0.000179 -0.308222 5 6 0 -0.982442 -1.206398 0.235225 6 1 0 -1.776189 0.000182 -1.318440 7 1 0 -1.296092 -2.125807 -0.227481 8 1 0 -0.851600 -1.278873 1.299028 9 6 0 0.982314 1.205808 -0.235651 10 1 0 1.296125 2.125365 0.226601 11 1 0 0.851006 1.277667 -1.299409 12 6 0 1.406081 -0.000310 0.308235 13 6 0 0.982281 -1.206487 -0.235220 14 1 0 1.776126 0.000012 1.318458 15 1 0 1.295843 -2.125929 0.227482 16 1 0 0.851437 -1.278943 -1.299024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 H 1.074237 1.801508 0.000000 4 C 1.389285 2.130081 2.127407 0.000000 5 C 2.412296 3.378316 2.705694 1.389177 0.000000 6 H 2.121164 2.437143 3.056383 1.075864 2.121260 7 H 3.378353 4.251292 3.756830 2.130005 1.076005 8 H 2.705901 3.756943 2.556618 2.127397 1.074267 9 C 2.020312 2.456932 2.392160 2.676630 3.146542 10 H 2.456929 2.631423 2.545441 3.479392 4.036407 11 H 2.392162 2.545446 3.106530 2.776691 3.447783 12 C 2.676629 3.479393 2.776688 2.878987 2.676755 13 C 3.146542 4.036408 3.447784 2.676757 2.020260 14 H 3.199258 4.042602 2.921372 3.573914 3.199768 15 H 4.036193 4.999824 4.164458 3.479434 2.456863 16 H 3.448496 4.165532 4.023264 2.777327 2.392132 6 7 8 9 10 6 H 0.000000 7 H 2.437317 0.000000 8 H 3.056467 1.801417 0.000000 9 C 3.199267 4.036194 3.448496 0.000000 10 H 4.042607 4.999825 4.165532 1.075983 0.000000 11 H 2.921384 4.164456 4.023262 1.074237 1.801508 12 C 3.573922 3.479435 2.777322 1.389285 2.130082 13 C 3.199777 2.456866 2.392128 2.412295 3.378316 14 H 4.424045 4.043212 2.922477 2.121164 2.437146 15 H 4.043217 2.631562 2.545039 3.378352 4.251294 16 H 2.922491 2.545047 3.106479 2.705897 3.756939 11 12 13 14 15 11 H 0.000000 12 C 2.127405 0.000000 13 C 2.705689 1.389177 0.000000 14 H 3.056383 1.075864 2.121260 0.000000 15 H 3.756826 2.130006 1.076005 2.437319 0.000000 16 H 2.556610 2.127396 1.074267 3.056467 1.801417 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 0.976923 -1.206137 0.256979 2 1 0 1.300681 -2.125707 -0.198336 3 1 0 0.822491 -1.277992 1.317627 4 6 0 1.412482 -0.000038 -0.277554 5 6 0 0.977007 1.206160 0.256545 6 1 0 1.804436 -0.000379 -1.279480 7 1 0 1.300609 2.125585 -0.199226 8 1 0 0.823042 1.278626 1.317249 9 6 0 -0.976920 -1.206139 -0.256980 10 1 0 -1.300672 -2.125713 0.198333 11 1 0 -0.822490 -1.277990 -1.317628 12 6 0 -1.412481 -0.000043 0.277556 13 6 0 -0.977012 1.206156 -0.256546 14 1 0 -1.804424 -0.000384 1.279487 15 1 0 -1.300614 2.125581 0.199224 16 1 0 -0.823052 1.278620 -1.317251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908621 4.0340749 2.4717908 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03226 -0.95525 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63082 -0.60686 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50794 -0.50756 -0.50296 Alpha occ. eigenvalues -- -0.47899 -0.33714 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20682 0.27999 0.28797 0.30968 Alpha virt. eigenvalues -- 0.32787 0.33098 0.34114 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41871 0.53028 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57358 0.88001 0.88844 0.89375 Alpha virt. eigenvalues -- 0.93599 0.97943 0.98263 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09167 1.12132 1.14696 1.20030 Alpha virt. eigenvalues -- 1.26121 1.28955 1.29577 1.31544 1.33174 Alpha virt. eigenvalues -- 1.34292 1.38372 1.40629 1.41959 1.43378 Alpha virt. eigenvalues -- 1.45970 1.48835 1.61271 1.62736 1.67696 Alpha virt. eigenvalues -- 1.77731 1.95853 2.00060 2.28255 2.30806 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373239 0.387638 0.397079 0.438424 -0.112869 -0.042395 2 H 0.387638 0.471773 -0.024070 -0.044494 0.003387 -0.002379 3 H 0.397079 -0.024070 0.474370 -0.049708 0.000560 0.002274 4 C 0.438424 -0.044494 -0.049708 5.303771 0.438454 0.407707 5 C -0.112869 0.003387 0.000560 0.438454 5.373216 -0.042370 6 H -0.042395 -0.002379 0.002274 0.407707 -0.042370 0.468724 7 H 0.003388 -0.000062 -0.000042 -0.044502 0.387637 -0.002382 8 H 0.000552 -0.000042 0.001853 -0.049702 0.397091 0.002273 9 C 0.093357 -0.010560 -0.021013 -0.055829 -0.018462 0.000216 10 H -0.010560 -0.000292 -0.000563 0.001085 0.000187 -0.000016 11 H -0.021012 -0.000563 0.000959 -0.006391 0.000461 0.000398 12 C -0.055829 0.001085 -0.006391 -0.052676 -0.055820 0.000010 13 C -0.018462 0.000187 0.000461 -0.055820 0.093293 0.000219 14 H 0.000216 -0.000016 0.000398 0.000010 0.000219 0.000004 15 H 0.000187 0.000000 -0.000011 0.001085 -0.010558 -0.000016 16 H 0.000460 -0.000011 -0.000005 -0.006386 -0.021012 0.000397 7 8 9 10 11 12 1 C 0.003388 0.000552 0.093357 -0.010560 -0.021012 -0.055829 2 H -0.000062 -0.000042 -0.010560 -0.000292 -0.000563 0.001085 3 H -0.000042 0.001853 -0.021013 -0.000563 0.000959 -0.006391 4 C -0.044502 -0.049702 -0.055829 0.001085 -0.006391 -0.052676 5 C 0.387637 0.397091 -0.018462 0.000187 0.000461 -0.055820 6 H -0.002382 0.002273 0.000216 -0.000016 0.000398 0.000010 7 H 0.471817 -0.024087 0.000187 0.000000 -0.000011 0.001085 8 H -0.024087 0.474377 0.000460 -0.000011 -0.000005 -0.006386 9 C 0.000187 0.000460 5.373239 0.387638 0.397079 0.438424 10 H 0.000000 -0.000011 0.387638 0.471772 -0.024070 -0.044494 11 H -0.000011 -0.000005 0.397079 -0.024070 0.474370 -0.049708 12 C 0.001085 -0.006386 0.438424 -0.044494 -0.049708 5.303771 13 C -0.010557 -0.021013 -0.112869 0.003387 0.000560 0.438455 14 H -0.000016 0.000397 -0.042395 -0.002379 0.002274 0.407707 15 H -0.000293 -0.000564 0.003388 -0.000062 -0.000042 -0.044502 16 H -0.000564 0.000959 0.000552 -0.000042 0.001853 -0.049702 13 14 15 16 1 C -0.018462 0.000216 0.000187 0.000460 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055820 0.000010 0.001085 -0.006386 5 C 0.093293 0.000219 -0.010558 -0.021012 6 H 0.000219 0.000004 -0.000016 0.000397 7 H -0.010557 -0.000016 -0.000293 -0.000564 8 H -0.021013 0.000397 -0.000564 0.000959 9 C -0.112869 -0.042395 0.003388 0.000552 10 H 0.003387 -0.002379 -0.000062 -0.000042 11 H 0.000560 0.002274 -0.000042 0.001853 12 C 0.438455 0.407707 -0.044502 -0.049702 13 C 5.373216 -0.042370 0.387637 0.397091 14 H -0.042370 0.468724 -0.002382 0.002273 15 H 0.387637 -0.002382 0.471817 -0.024087 16 H 0.397091 0.002273 -0.024087 0.474376 Mulliken charges: 1 1 C -0.433414 2 H 0.218420 3 H 0.223848 4 C -0.225027 5 C -0.433415 6 H 0.207337 7 H 0.218402 8 H 0.223849 9 C -0.433413 10 H 0.218420 11 H 0.223848 12 C -0.225027 13 C -0.433415 14 H 0.207336 15 H 0.218402 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017690 5 C 0.008835 9 C 0.008855 12 C -0.017690 13 C 0.008835 Electronic spatial extent (au): = 569.8624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6426 ZZ= -36.8760 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3221 ZZ= 2.0887 XY= 0.0000 XZ= -2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0028 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0014 YYZ= 0.0000 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6125 YYYY= -308.2342 ZZZZ= -86.4910 XXXY= -0.0001 XXXZ= -13.2416 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6545 ZZZY= 0.0000 XXYY= -111.4865 XXZZ= -73.4566 YYZZ= -68.8167 XXYZ= 0.0000 YYXZ= -4.0261 ZZXY= 0.0000 N-N= 2.317652720109D+02 E-N=-1.001871716090D+03 KE= 2.312272100888D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|DV1111|16-Mar-2014| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,-0.9822519517,1.2058985786,0.2356662795|H,-1.2959802421,2. 1254849596,-0.2265846427|H,-0.8509343464,1.2777450044,1.2994234038|C,- 1.4061323475,-0.0001790765,-0.3082220272|C,-0.9824416417,-1.2063978553 ,0.2352250674|H,-1.7761892898,0.0001815798,-1.3184402794|H,-1.29609202 63,-2.125807336,-0.2274814885|H,-0.8516001276,-1.2788732617,1.29902822 01|C,0.9823141364,1.2058077705,-0.235651276|H,1.2961247776,2.125365086 2,0.2266012261|H,0.8510057004,1.277666637,-1.299408735|C,1.4060810944, -0.0003103742,0.3082351652|C,0.9822807282,-1.2064873172,-0.2352197939| H,1.7761263402,0.0000115779,1.318457876|H,1.2958429667,-2.1259288565,0 .2274822529|H,0.851436659,-1.2789429566,-1.2990241983||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.340e-009|RMSF=3.261e-005|Di pole=-0.000002,0.0001291,-0.0000006|Quadrupole=-4.0857039,2.4698728,1. 615831,0.0003001,1.3837767,-0.0000633|PG=C01 [X(C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 18:04:11 2014.