Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5204. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_I RC_step43_optimisation.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- Chair TS - Optimisation of step 43 of the IRC --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51084 -0.07912 -0.31478 H -1.57405 -0.11721 -1.38962 C -0.73724 1.08883 0.24313 H -1.20556 2.01606 -0.07625 H -0.76084 1.06757 1.32756 C -2.08276 -1.01992 0.40583 H -2.03662 -1.01933 1.47982 H -2.61825 -1.83263 -0.0467 C 1.51086 -0.07873 0.31478 H 1.57408 -0.11675 1.38962 C 2.08301 -1.01944 -0.40577 H 2.61869 -1.832 0.04681 H 2.03686 -1.01892 -1.47976 C 0.73697 1.08899 -0.24319 H 0.76058 1.06768 -1.32763 H 1.20507 2.01636 0.07613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3159 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5524 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3159 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2519 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7075 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0393 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3313 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0898 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.8005 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5228 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.4862 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5001 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.876 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8244 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7075 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2519 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0393 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8244 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8759 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2993 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.8005 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.5 estimate D2E/DX2 ! ! A21 A(3,14,16) 108.4862 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0899 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3312 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5228 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.7834 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.6914 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -60.3636 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -120.6269 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -2.7189 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 119.2261 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.6398 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1291 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.067 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.7019 estimate D2E/DX2 ! ! D11 D(1,3,14,9) -66.951 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 55.3322 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 172.4085 estimate D2E/DX2 ! ! D14 D(4,3,14,9) 172.4085 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -65.3084 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 51.7679 estimate D2E/DX2 ! ! D17 D(5,3,14,9) 55.3322 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 177.6154 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -65.3083 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1291 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6397 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.7018 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.067 estimate D2E/DX2 ! ! D24 D(10,9,14,3) -60.3636 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 177.6914 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 59.7834 estimate D2E/DX2 ! ! D27 D(11,9,14,3) 119.226 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -2.7189 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -120.6269 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510842 -0.079117 -0.314777 2 1 0 -1.574049 -0.117209 -1.389616 3 6 0 -0.737237 1.088826 0.243129 4 1 0 -1.205557 2.016063 -0.076247 5 1 0 -0.760839 1.067575 1.327562 6 6 0 -2.082759 -1.019917 0.405833 7 1 0 -2.036617 -1.019325 1.479823 8 1 0 -2.618248 -1.832631 -0.046702 9 6 0 1.510862 -0.078733 0.314782 10 1 0 1.574078 -0.116747 1.389623 11 6 0 2.083006 -1.019437 -0.405773 12 1 0 2.618691 -1.831996 0.046809 13 1 0 2.036863 -1.018919 -1.479764 14 6 0 0.736974 1.088990 -0.243193 15 1 0 0.760581 1.067681 -1.327625 16 1 0 1.205070 2.016359 0.076129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077369 0.000000 3 C 1.507917 2.195594 0.000000 4 H 2.130698 2.532109 1.086781 0.000000 5 H 2.138851 3.073773 1.084898 1.751595 0.000000 6 C 1.315854 2.072994 2.506731 3.196726 2.637173 7 H 2.093089 3.043265 2.768050 3.510783 2.450703 8 H 2.091178 2.415873 3.486706 4.099880 3.708067 9 C 3.086590 3.524646 2.534221 3.452536 2.738680 10 H 3.524646 4.199390 2.847812 3.797897 2.618837 11 C 3.715942 3.893073 3.580449 4.487482 3.930334 12 H 4.500708 4.752145 4.453313 5.426562 4.633472 13 H 3.850537 3.722888 3.886718 4.657710 4.479026 14 C 2.534221 2.847811 1.552355 2.158880 2.170524 15 H 2.738680 2.618836 2.170524 2.516163 3.060186 16 H 3.452536 3.797897 2.158880 2.415438 2.516163 6 7 8 9 10 6 C 0.000000 7 H 1.074981 0.000000 8 H 1.073331 1.824840 0.000000 9 C 3.715943 3.850538 4.500709 0.000000 10 H 3.893073 3.722889 4.752145 1.077369 0.000000 11 C 4.244090 4.530647 4.784559 1.315854 2.072994 12 H 4.784559 4.938204 5.237774 2.091178 2.415874 13 H 4.530647 5.035116 4.938203 2.093089 3.043266 14 C 3.580449 3.886719 4.453313 1.507918 2.195594 15 H 3.930334 4.479026 4.633472 2.138852 3.073774 16 H 4.487482 4.657711 5.426562 2.130698 2.532109 11 12 13 14 15 11 C 0.000000 12 H 1.073332 0.000000 13 H 1.074982 1.824841 0.000000 14 C 2.506731 3.486706 2.768050 0.000000 15 H 2.637173 3.708068 2.450702 1.084898 0.000000 16 H 3.196726 4.099881 3.510783 1.086781 1.751595 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 1.473806 -0.081415 0.457882 2 1 0 1.433895 -0.119467 1.533839 3 6 0 0.756988 1.086418 -0.171525 4 1 0 1.192495 2.013721 0.191153 5 1 0 0.884234 1.065138 -1.248725 6 6 0 2.112152 -1.022167 -0.204668 7 1 0 2.168973 -1.021612 -1.278146 8 1 0 2.601985 -1.834803 0.297056 9 6 0 -1.473806 -0.081415 -0.457882 10 1 0 -1.433895 -0.119468 -1.533839 11 6 0 -2.112152 -1.022167 0.204668 12 1 0 -2.601985 -1.834804 -0.297055 13 1 0 -2.168972 -1.021612 1.278147 14 6 0 -0.756988 1.086418 0.171525 15 1 0 -0.884234 1.065138 1.248725 16 1 0 -1.192496 2.013721 -0.191154 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5473149 2.2678987 1.8204157 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 219.1941364507 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= 8.96D-03 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=4722989. 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) = -231.691590923 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16961 -11.16937 -11.16860 -11.16840 -11.15422 Alpha occ. eigenvalues -- -11.15422 -1.09881 -1.04758 -0.97667 -0.86525 Alpha occ. eigenvalues -- -0.75735 -0.75501 -0.64798 -0.63608 -0.60044 Alpha occ. eigenvalues -- -0.59539 -0.55577 -0.52012 -0.50184 -0.47256 Alpha occ. eigenvalues -- -0.46659 -0.36017 -0.35708 Alpha virt. eigenvalues -- 0.19256 0.19350 0.28425 0.28967 0.30616 Alpha virt. eigenvalues -- 0.32711 0.33147 0.35907 0.36291 0.37609 Alpha virt. eigenvalues -- 0.38436 0.38639 0.43709 0.50297 0.52777 Alpha virt. eigenvalues -- 0.59466 0.61904 0.84901 0.89839 0.93251 Alpha virt. eigenvalues -- 0.94361 0.95015 1.01864 1.02693 1.05415 Alpha virt. eigenvalues -- 1.08898 1.09174 1.11852 1.12263 1.14761 Alpha virt. eigenvalues -- 1.19775 1.22841 1.28123 1.30641 1.34596 Alpha virt. eigenvalues -- 1.34969 1.37109 1.40133 1.40354 1.44191 Alpha virt. eigenvalues -- 1.46272 1.48932 1.62469 1.62983 1.66584 Alpha virt. eigenvalues -- 1.71734 1.77774 1.97619 2.18308 2.27482 Alpha virt. eigenvalues -- 2.48332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267750 0.398250 0.268698 -0.048486 -0.049997 0.548383 2 H 0.398250 0.462340 -0.041342 -0.000419 0.002264 -0.040398 3 C 0.268698 -0.041342 5.459603 0.387641 0.391174 -0.078585 4 H -0.048486 -0.000419 0.387641 0.504443 -0.023293 0.000886 5 H -0.049997 0.002264 0.391174 -0.023293 0.500370 0.001894 6 C 0.548383 -0.040398 -0.078585 0.000886 0.001894 5.185981 7 H -0.054773 0.002327 -0.002000 0.000068 0.002351 0.399830 8 H -0.051177 -0.002169 0.002622 -0.000063 0.000054 0.396281 9 C 0.001139 0.000146 -0.091620 0.003915 -0.001481 0.000810 10 H 0.000146 0.000013 -0.000223 -0.000032 0.001935 0.000028 11 C 0.000810 0.000028 0.000748 -0.000048 0.000114 -0.000019 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000008 13 H 0.000057 0.000032 -0.000006 0.000000 0.000005 0.000001 14 C -0.091620 -0.000223 0.246780 -0.044755 -0.041269 0.000748 15 H -0.001481 0.001935 -0.041269 -0.001013 0.002895 0.000114 16 H 0.003915 -0.000032 -0.044755 -0.001529 -0.001013 -0.000048 7 8 9 10 11 12 1 C -0.054773 -0.051177 0.001139 0.000146 0.000810 0.000007 2 H 0.002327 -0.002169 0.000146 0.000013 0.000028 0.000000 3 C -0.002000 0.002622 -0.091620 -0.000223 0.000748 -0.000071 4 H 0.000068 -0.000063 0.003915 -0.000032 -0.000048 0.000001 5 H 0.002351 0.000054 -0.001481 0.001935 0.000114 0.000000 6 C 0.399830 0.396281 0.000810 0.000028 -0.000019 0.000008 7 H 0.471567 -0.021812 0.000057 0.000032 0.000001 0.000000 8 H -0.021812 0.467663 0.000007 0.000000 0.000008 0.000000 9 C 0.000057 0.000007 5.267750 0.398250 0.548382 -0.051177 10 H 0.000032 0.000000 0.398250 0.462340 -0.040398 -0.002169 11 C 0.000001 0.000008 0.548382 -0.040398 5.185981 0.396281 12 H 0.000000 0.000000 -0.051177 -0.002169 0.396281 0.467663 13 H 0.000000 0.000000 -0.054773 0.002327 0.399830 -0.021812 14 C -0.000006 -0.000071 0.268698 -0.041342 -0.078585 0.002622 15 H 0.000005 0.000000 -0.049997 0.002264 0.001894 0.000054 16 H 0.000000 0.000001 -0.048486 -0.000419 0.000886 -0.000063 13 14 15 16 1 C 0.000057 -0.091620 -0.001481 0.003915 2 H 0.000032 -0.000223 0.001935 -0.000032 3 C -0.000006 0.246780 -0.041269 -0.044755 4 H 0.000000 -0.044755 -0.001013 -0.001529 5 H 0.000005 -0.041269 0.002895 -0.001013 6 C 0.000001 0.000748 0.000114 -0.000048 7 H 0.000000 -0.000006 0.000005 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054773 0.268698 -0.049997 -0.048486 10 H 0.002327 -0.041342 0.002264 -0.000419 11 C 0.399830 -0.078585 0.001894 0.000886 12 H -0.021812 0.002622 0.000054 -0.000063 13 H 0.471567 -0.002000 0.002351 0.000068 14 C -0.002000 5.459603 0.391174 0.387641 15 H 0.002351 0.391174 0.500370 -0.023292 16 H 0.000068 0.387641 -0.023292 0.504443 Mulliken charges: 1 1 C -0.191621 2 H 0.217248 3 C -0.457396 4 H 0.222684 5 H 0.213994 6 C -0.415916 7 H 0.202352 8 H 0.208655 9 C -0.191621 10 H 0.217248 11 C -0.415916 12 H 0.208655 13 H 0.202352 14 C -0.457396 15 H 0.213994 16 H 0.222684 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025627 3 C -0.020718 6 C -0.004909 9 C 0.025627 11 C -0.004909 14 C -0.020718 Electronic spatial extent (au): = 724.6222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3645 Z= 0.0000 Tot= 0.3645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9903 YY= -38.2130 ZZ= -36.2644 XY= 0.0000 XZ= -0.1364 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1677 YY= 0.6096 ZZ= 2.5581 XY= 0.0000 XZ= -0.1364 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9147 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7556 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9459 YYZ= 0.0000 XYZ= 0.1083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -690.6706 YYYY= -258.1673 ZZZZ= -93.3850 XXXY= 0.0000 XXXZ= -2.4760 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.9383 ZZZY= 0.0000 XXYY= -133.7047 XXZZ= -116.9546 YYZZ= -61.1586 XXYZ= 0.0000 YYXZ= 3.1359 ZZXY= 0.0000 N-N= 2.191941364507D+02 E-N=-9.766482331323D+02 KE= 2.312750204255D+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 -0.000168314 -0.000375380 0.000099778 2 1 0.000016529 -0.000062444 0.000341963 3 6 -0.000015227 0.000002331 -0.000028445 4 1 0.000015519 -0.000030336 0.000001054 5 1 -0.000007706 0.000001194 -0.000041032 6 6 -0.000006305 0.000382049 0.000016681 7 1 -0.000026260 0.000074783 -0.000354656 8 1 -0.000012101 0.000007756 0.000028793 9 6 0.000168167 -0.000375294 -0.000100034 10 1 -0.000016499 -0.000062411 -0.000341801 11 6 0.000006250 0.000381787 -0.000017440 12 1 0.000012039 0.000007963 -0.000028848 13 1 0.000026306 0.000074813 0.000355386 14 6 0.000015472 0.000002432 0.000028551 15 1 0.000007756 0.000001198 0.000041230 16 1 -0.000015626 -0.000030440 -0.000001180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382049 RMS 0.000155958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000723414 RMS 0.000207291 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00661 0.00661 0.01727 0.01727 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04152 Eigenvalues --- 0.04152 0.05427 0.05427 0.09187 0.09187 Eigenvalues --- 0.12733 0.12733 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27452 0.31561 0.31561 Eigenvalues --- 0.35187 0.35187 0.35409 0.35409 0.36314 Eigenvalues --- 0.36314 0.36607 0.36608 0.36812 0.36812 Eigenvalues --- 0.62976 0.62976 RFO step: Lambda=-4.64550296D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02485957 RMS(Int)= 0.00019924 Iteration 2 RMS(Cart)= 0.00029148 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03593 -0.00034 0.00000 -0.00094 -0.00094 2.03500 R2 2.84955 0.00003 0.00000 0.00010 0.00010 2.84965 R3 2.48660 -0.00048 0.00000 -0.00077 -0.00077 2.48584 R4 2.05372 -0.00003 0.00000 -0.00009 -0.00009 2.05363 R5 2.05016 -0.00004 0.00000 -0.00012 -0.00012 2.05004 R6 2.93353 0.00021 0.00000 0.00078 0.00078 2.93430 R7 2.03142 -0.00036 0.00000 -0.00097 -0.00097 2.03045 R8 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R9 2.03593 -0.00034 0.00000 -0.00094 -0.00094 2.03500 R10 2.48660 -0.00048 0.00000 -0.00077 -0.00077 2.48584 R11 2.84955 0.00003 0.00000 0.00010 0.00010 2.84965 R12 2.02830 -0.00001 0.00000 -0.00003 -0.00003 2.02827 R13 2.03142 -0.00036 0.00000 -0.00097 -0.00097 2.03045 R14 2.05016 -0.00004 0.00000 -0.00012 -0.00012 2.05004 R15 2.05372 -0.00003 0.00000 -0.00009 -0.00009 2.05363 A1 2.01153 0.00009 0.00000 0.00052 0.00052 2.01204 A2 2.08929 -0.00004 0.00000 -0.00029 -0.00029 2.08900 A3 2.18235 -0.00005 0.00000 -0.00020 -0.00021 2.18214 A4 1.90819 -0.00016 0.00000 -0.00095 -0.00095 1.90724 A5 1.92143 -0.00028 0.00000 -0.00066 -0.00067 1.92076 A6 1.95129 0.00072 0.00000 0.00361 0.00361 1.95490 A7 1.87663 0.00010 0.00000 -0.00064 -0.00064 1.87599 A8 1.89344 -0.00032 0.00000 -0.00223 -0.00223 1.89121 A9 1.91114 -0.00008 0.00000 0.00068 0.00068 1.91181 A10 2.12714 -0.00009 0.00000 -0.00059 -0.00059 2.12655 A11 2.12624 0.00007 0.00000 0.00046 0.00046 2.12670 A12 2.02981 0.00002 0.00000 0.00014 0.00014 2.02994 A13 2.08929 -0.00004 0.00000 -0.00029 -0.00029 2.08900 A14 2.01153 0.00009 0.00000 0.00052 0.00052 2.01204 A15 2.18235 -0.00005 0.00000 -0.00020 -0.00021 2.18214 A16 2.12624 0.00007 0.00000 0.00046 0.00046 2.12670 A17 2.12714 -0.00009 0.00000 -0.00059 -0.00059 2.12655 A18 2.02981 0.00002 0.00000 0.00014 0.00014 2.02994 A19 1.95129 0.00072 0.00000 0.00361 0.00361 1.95490 A20 1.91114 -0.00008 0.00000 0.00068 0.00068 1.91181 A21 1.89344 -0.00032 0.00000 -0.00223 -0.00223 1.89121 A22 1.92143 -0.00028 0.00000 -0.00066 -0.00067 1.92076 A23 1.90819 -0.00016 0.00000 -0.00095 -0.00095 1.90724 A24 1.87663 0.00010 0.00000 -0.00064 -0.00064 1.87599 D1 1.04342 0.00010 0.00000 0.01539 0.01539 1.05881 D2 3.10130 -0.00004 0.00000 0.01366 0.01366 3.11496 D3 -1.05354 0.00015 0.00000 0.01652 0.01652 -1.03703 D4 -2.10534 0.00020 0.00000 0.02126 0.02126 -2.08408 D5 -0.04745 0.00006 0.00000 0.01952 0.01952 -0.02793 D6 2.08089 0.00025 0.00000 0.02238 0.02238 2.10327 D7 3.13531 0.00010 0.00000 0.00439 0.00439 3.13969 D8 -0.00225 0.00004 0.00000 0.00264 0.00264 0.00039 D9 0.00117 -0.00001 0.00000 -0.00172 -0.00172 -0.00055 D10 -3.13639 -0.00007 0.00000 -0.00346 -0.00346 -3.13985 D11 -1.16852 0.00001 0.00000 0.01428 0.01428 -1.15424 D12 0.96573 0.00009 0.00000 0.01634 0.01634 0.98207 D13 3.00910 -0.00003 0.00000 0.01468 0.01468 3.02378 D14 3.00910 -0.00003 0.00000 0.01469 0.01469 3.02378 D15 -1.13985 0.00005 0.00000 0.01674 0.01674 -1.12310 D16 0.90352 -0.00006 0.00000 0.01509 0.01509 0.91861 D17 0.96573 0.00009 0.00000 0.01634 0.01634 0.98207 D18 3.09997 0.00017 0.00000 0.01840 0.01840 3.11837 D19 -1.13985 0.00005 0.00000 0.01674 0.01674 -1.12310 D20 -0.00225 0.00004 0.00000 0.00264 0.00264 0.00039 D21 3.13530 0.00010 0.00000 0.00439 0.00439 3.13970 D22 -3.13639 -0.00007 0.00000 -0.00347 -0.00347 -3.13985 D23 0.00117 -0.00001 0.00000 -0.00172 -0.00172 -0.00055 D24 -1.05354 0.00015 0.00000 0.01651 0.01651 -1.03703 D25 3.10130 -0.00004 0.00000 0.01366 0.01366 3.11496 D26 1.04342 0.00010 0.00000 0.01539 0.01539 1.05881 D27 2.08089 0.00025 0.00000 0.02238 0.02238 2.10327 D28 -0.04745 0.00006 0.00000 0.01952 0.01952 -0.02793 D29 -2.10534 0.00020 0.00000 0.02126 0.02126 -2.08408 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.077809 0.001800 NO RMS Displacement 0.024804 0.001200 NO Predicted change in Energy=-2.338214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511797 -0.088720 -0.309567 2 1 0 -1.560111 -0.144289 -1.383921 3 6 0 -0.738297 1.083046 0.240556 4 1 0 -1.205535 2.007505 -0.088151 5 1 0 -0.766462 1.071204 1.324963 6 6 0 -2.105430 -1.010039 0.417878 7 1 0 -2.077792 -0.989286 1.491789 8 1 0 -2.642410 -1.825164 -0.028470 9 6 0 1.511818 -0.088336 0.309572 10 1 0 1.560146 -0.143830 1.383929 11 6 0 2.105675 -1.009554 -0.417819 12 1 0 2.642852 -1.824524 0.028576 13 1 0 2.078031 -0.988871 -1.491732 14 6 0 0.738035 1.083210 -0.240620 15 1 0 0.766203 1.071311 -1.325026 16 1 0 1.205050 2.007802 0.088033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076874 0.000000 3 C 1.507969 2.195599 0.000000 4 H 2.130019 2.536722 1.086732 0.000000 5 H 2.138372 3.073329 1.084837 1.751096 0.000000 6 C 1.315449 2.072046 2.506292 3.189271 2.635756 7 H 2.091951 3.041665 2.766657 3.498257 2.448068 8 H 2.091063 2.415360 3.486504 4.093596 3.706738 9 C 3.086354 3.508247 2.537699 3.454669 2.750656 10 H 3.508248 4.170971 2.845236 3.800560 2.625431 11 C 3.734401 3.888447 3.591741 4.491707 3.951710 12 H 4.515358 4.741649 4.464422 5.432140 4.657175 13 H 3.885183 3.736445 3.901969 4.661557 4.502090 14 C 2.537699 2.845236 1.552767 2.157552 2.171337 15 H 2.750656 2.625431 2.171337 2.508798 3.061291 16 H 3.454670 3.800560 2.157552 2.417014 2.508798 6 7 8 9 10 6 C 0.000000 7 H 1.074467 0.000000 8 H 1.073314 1.824465 0.000000 9 C 3.734401 3.885183 4.515358 0.000000 10 H 3.888448 3.736446 4.741649 1.076874 0.000000 11 C 4.293227 4.598740 4.833334 1.315449 2.072046 12 H 4.833335 5.012294 5.285570 2.091063 2.415360 13 H 4.598740 5.115884 5.012294 2.091950 3.041665 14 C 3.591741 3.901969 4.464421 1.507969 2.195599 15 H 3.951710 4.502090 4.657174 2.138372 3.073329 16 H 4.491708 4.661558 5.432140 2.130019 2.536722 11 12 13 14 15 11 C 0.000000 12 H 1.073314 0.000000 13 H 1.074467 1.824465 0.000000 14 C 2.506292 3.486504 2.766657 0.000000 15 H 2.635756 3.706738 2.448068 1.084837 0.000000 16 H 3.189271 4.093596 3.498257 1.086732 1.751096 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 1.472554 -0.089821 0.461498 2 1 0 1.411521 -0.145353 1.535206 3 6 0 0.758782 1.081834 -0.164381 4 1 0 1.190115 2.006360 0.210038 5 1 0 0.896928 1.069964 -1.240321 6 6 0 2.137101 -1.011090 -0.201863 7 1 0 2.218662 -0.990372 -1.273030 8 1 0 2.626072 -1.826138 0.296743 9 6 0 -1.472554 -0.089821 -0.461498 10 1 0 -1.411522 -0.145353 -1.535206 11 6 0 -2.137101 -1.011090 0.201863 12 1 0 -2.626073 -1.826137 -0.296742 13 1 0 -2.218662 -0.990372 1.273030 14 6 0 -0.758782 1.081834 0.164381 15 1 0 -0.896928 1.069964 1.240321 16 1 0 -1.190115 2.006360 -0.210038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6096512 2.2370807 1.8063515 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 218.9861735221 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= 8.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_IRC_step43_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.002134 0.000000 Ang= -0.24 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=4722957. 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) = -231.691625824 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060778 0.000113614 -0.000127860 2 1 0.000196693 -0.000129179 -0.000023050 3 6 0.000283334 -0.000001659 -0.000103065 4 1 -0.000054437 0.000062019 0.000015181 5 1 0.000107175 -0.000044116 0.000025820 6 6 -0.000216214 0.000038446 0.000096119 7 1 0.000058325 -0.000065641 0.000063411 8 1 -0.000016681 0.000026587 0.000004550 9 6 -0.000060729 0.000113674 0.000127872 10 1 -0.000196679 -0.000129259 0.000023059 11 6 0.000216258 0.000038543 -0.000096103 12 1 0.000016642 0.000026558 -0.000004514 13 1 -0.000058341 -0.000065665 -0.000063458 14 6 -0.000283365 -0.000001813 0.000103058 15 1 -0.000107182 -0.000044122 -0.000025855 16 1 0.000054423 0.000062014 -0.000015165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283365 RMS 0.000106290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413500 RMS 0.000080523 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.49D-05 DEPred=-2.34D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.0454D-01 2.4162D-01 Trust test= 1.49D+00 RLast= 8.05D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00145 0.00350 0.00661 0.01727 0.01852 Eigenvalues --- 0.03199 0.03202 0.03202 0.03331 0.04129 Eigenvalues --- 0.04277 0.05424 0.05522 0.09218 0.09265 Eigenvalues --- 0.12756 0.12786 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16121 0.21835 0.21963 Eigenvalues --- 0.22000 0.23432 0.29388 0.31561 0.31609 Eigenvalues --- 0.35187 0.35218 0.35409 0.35423 0.36314 Eigenvalues --- 0.36420 0.36608 0.36811 0.36812 0.38798 Eigenvalues --- 0.62976 0.66246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.26387346D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99293 -0.99293 Iteration 1 RMS(Cart)= 0.04972596 RMS(Int)= 0.00096714 Iteration 2 RMS(Cart)= 0.00132652 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03500 0.00002 -0.00093 0.00026 -0.00066 2.03433 R2 2.84965 -0.00003 0.00010 -0.00024 -0.00014 2.84951 R3 2.48584 0.00017 -0.00076 0.00066 -0.00010 2.48574 R4 2.05363 0.00007 -0.00009 0.00042 0.00033 2.05395 R5 2.05004 0.00002 -0.00011 0.00015 0.00004 2.05008 R6 2.93430 -0.00041 0.00077 -0.00313 -0.00235 2.93195 R7 2.03045 0.00006 -0.00096 0.00050 -0.00046 2.02999 R8 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R9 2.03500 0.00002 -0.00093 0.00026 -0.00066 2.03433 R10 2.48584 0.00017 -0.00076 0.00066 -0.00010 2.48574 R11 2.84965 -0.00003 0.00010 -0.00024 -0.00014 2.84951 R12 2.02827 -0.00001 -0.00003 -0.00007 -0.00010 2.02817 R13 2.03045 0.00006 -0.00097 0.00050 -0.00046 2.02999 R14 2.05004 0.00002 -0.00012 0.00015 0.00004 2.05008 R15 2.05363 0.00007 -0.00009 0.00042 0.00033 2.05395 A1 2.01204 0.00005 0.00051 0.00035 0.00086 2.01291 A2 2.08900 0.00005 -0.00029 0.00051 0.00022 2.08922 A3 2.18214 -0.00010 -0.00020 -0.00087 -0.00108 2.18106 A4 1.90724 0.00003 -0.00094 0.00108 0.00014 1.90739 A5 1.92076 -0.00002 -0.00066 -0.00032 -0.00099 1.91978 A6 1.95490 0.00003 0.00358 -0.00042 0.00317 1.95806 A7 1.87599 0.00002 -0.00063 0.00057 -0.00007 1.87592 A8 1.89121 -0.00004 -0.00221 -0.00012 -0.00234 1.88888 A9 1.91181 -0.00002 0.00067 -0.00073 -0.00006 1.91175 A10 2.12655 0.00003 -0.00059 0.00053 -0.00006 2.12648 A11 2.12670 -0.00002 0.00046 -0.00031 0.00014 2.12684 A12 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 2.08900 0.00005 -0.00029 0.00051 0.00022 2.08922 A14 2.01204 0.00005 0.00051 0.00035 0.00086 2.01291 A15 2.18214 -0.00010 -0.00020 -0.00087 -0.00108 2.18106 A16 2.12670 -0.00002 0.00046 -0.00031 0.00014 2.12684 A17 2.12655 0.00003 -0.00059 0.00053 -0.00006 2.12648 A18 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A19 1.95490 0.00003 0.00358 -0.00042 0.00317 1.95806 A20 1.91181 -0.00002 0.00067 -0.00073 -0.00006 1.91175 A21 1.89121 -0.00004 -0.00221 -0.00013 -0.00234 1.88888 A22 1.92076 -0.00002 -0.00066 -0.00032 -0.00099 1.91978 A23 1.90724 0.00003 -0.00094 0.00108 0.00014 1.90739 A24 1.87599 0.00002 -0.00063 0.00057 -0.00007 1.87592 D1 1.05881 0.00009 0.01529 0.02698 0.04227 1.10108 D2 3.11496 0.00012 0.01356 0.02813 0.04169 -3.12654 D3 -1.03703 0.00010 0.01640 0.02668 0.04308 -0.99395 D4 -2.08408 0.00007 0.02111 0.02399 0.04509 -2.03898 D5 -0.02793 0.00010 0.01938 0.02513 0.04452 0.01658 D6 2.10327 0.00008 0.02222 0.02368 0.04591 2.14917 D7 3.13969 -0.00008 0.00436 -0.00629 -0.00193 3.13776 D8 0.00039 -0.00003 0.00262 -0.00303 -0.00040 -0.00001 D9 -0.00055 -0.00006 -0.00171 -0.00317 -0.00487 -0.00542 D10 -3.13985 -0.00002 -0.00344 0.00010 -0.00334 3.13999 D11 -1.15424 0.00006 0.01418 0.02236 0.03653 -1.11770 D12 0.98207 0.00004 0.01622 0.02115 0.03738 1.01944 D13 3.02378 0.00003 0.01458 0.02135 0.03593 3.05971 D14 3.02378 0.00003 0.01458 0.02135 0.03593 3.05971 D15 -1.12310 0.00001 0.01663 0.02015 0.03678 -1.08632 D16 0.91861 0.00000 0.01498 0.02035 0.03534 0.95395 D17 0.98207 0.00004 0.01622 0.02115 0.03738 1.01944 D18 3.11837 0.00002 0.01827 0.01995 0.03822 -3.12659 D19 -1.12310 0.00001 0.01663 0.02015 0.03678 -1.08632 D20 0.00039 -0.00003 0.00262 -0.00303 -0.00040 -0.00001 D21 3.13970 -0.00008 0.00436 -0.00629 -0.00193 3.13776 D22 -3.13985 -0.00002 -0.00344 0.00010 -0.00334 3.13999 D23 -0.00055 -0.00006 -0.00171 -0.00317 -0.00487 -0.00542 D24 -1.03703 0.00010 0.01640 0.02669 0.04308 -0.99395 D25 3.11496 0.00012 0.01356 0.02813 0.04169 -3.12653 D26 1.05881 0.00009 0.01528 0.02699 0.04227 1.10108 D27 2.10327 0.00008 0.02222 0.02368 0.04591 2.14917 D28 -0.02793 0.00010 0.01938 0.02513 0.04452 0.01658 D29 -2.08408 0.00007 0.02111 0.02398 0.04509 -2.03898 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.143341 0.001800 NO RMS Displacement 0.049505 0.001200 NO Predicted change in Energy=-3.088785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506324 -0.108349 -0.297715 2 1 0 -1.514169 -0.207474 -1.369635 3 6 0 -0.739395 1.075572 0.235110 4 1 0 -1.207099 1.992663 -0.113544 5 1 0 -0.775194 1.083266 1.319348 6 6 0 -2.141929 -0.990119 0.443067 7 1 0 -2.153645 -0.926222 1.515324 8 1 0 -2.674598 -1.815091 0.009970 9 6 0 1.506350 -0.107968 0.297721 10 1 0 1.514219 -0.207028 1.369647 11 6 0 2.142169 -0.989627 -0.443009 12 1 0 2.675036 -1.814445 -0.009864 13 1 0 2.153870 -0.925790 -1.515269 14 6 0 0.739135 1.075737 -0.235174 15 1 0 0.774933 1.083377 -1.319412 16 1 0 1.206617 1.992961 0.113427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076523 0.000000 3 C 1.507896 2.195835 0.000000 4 H 2.130189 2.551991 1.086905 0.000000 5 H 2.137614 3.072902 1.084856 1.751206 0.000000 6 C 1.315397 2.071836 2.505479 3.175013 2.633393 7 H 2.091662 3.041137 2.765181 3.474053 2.444704 8 H 2.091053 2.415437 3.485919 4.082621 3.704414 9 C 3.070953 3.451596 2.539303 3.456095 2.769153 10 H 3.451595 4.083479 2.830373 3.800535 2.628460 11 C 3.756229 3.852169 3.609474 4.496687 3.989210 12 H 4.525196 4.688366 4.480017 5.438363 4.697619 13 H 3.943053 3.740547 3.929409 4.666724 4.544313 14 C 2.539303 2.830374 1.551521 2.154849 2.170205 15 H 2.769153 2.628461 2.170205 2.491860 3.060383 16 H 3.456095 3.800535 2.154849 2.424364 2.491860 6 7 8 9 10 6 C 0.000000 7 H 1.074223 0.000000 8 H 1.073261 1.824163 0.000000 9 C 3.756229 3.943053 4.525196 0.000000 10 H 3.852168 3.740546 4.688366 1.076523 0.000000 11 C 4.374771 4.721557 4.907934 1.315397 2.071836 12 H 4.907934 5.141138 5.349671 2.091052 2.415437 13 H 4.721557 5.266799 5.141139 2.091661 3.041137 14 C 3.609473 3.929409 4.480017 1.507896 2.195835 15 H 3.989210 4.544313 4.697620 2.137613 3.072902 16 H 4.496686 4.666723 5.438363 2.130189 2.551991 11 12 13 14 15 11 C 0.000000 12 H 1.073260 0.000000 13 H 1.074222 1.824162 0.000000 14 C 2.505479 3.485918 2.765181 0.000000 15 H 2.633393 3.704414 2.444704 1.084856 0.000000 16 H 3.175013 4.082621 3.474053 1.086905 1.751206 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 1.462309 -0.107891 0.468339 2 1 0 1.347303 -0.206983 1.534104 3 6 0 0.761337 1.075922 -0.148896 4 1 0 1.185909 1.993079 0.251008 5 1 0 0.921121 1.083589 -1.221893 6 6 0 2.178702 -0.989605 -0.194705 7 1 0 2.313183 -0.925738 -1.258562 8 1 0 2.658340 -1.814500 0.296603 9 6 0 -1.462309 -0.107891 -0.468339 10 1 0 -1.347302 -0.206984 -1.534104 11 6 0 -2.178703 -0.989605 0.194705 12 1 0 -2.658340 -1.814500 -0.296604 13 1 0 -2.313183 -0.925739 1.258561 14 6 0 -0.761337 1.075922 0.148896 15 1 0 -0.921122 1.083589 1.221893 16 1 0 -1.185909 1.993079 -0.251008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7215486 2.1940267 1.7871108 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 218.7709394601 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_IRC_step43_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.004713 0.000000 Ang= 0.54 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=4722959. 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) = -231.691660155 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172589 0.000173383 -0.000168120 2 1 0.000107779 -0.000077757 -0.000233174 3 6 0.000261777 0.000145647 0.000043134 4 1 -0.000157398 0.000020861 0.000127536 5 1 0.000022609 -0.000035665 0.000056343 6 6 -0.000088190 -0.000230947 0.000003287 7 1 -0.000023309 -0.000019382 0.000282199 8 1 -0.000046297 0.000023874 -0.000027432 9 6 -0.000172599 0.000173243 0.000168309 10 1 -0.000107723 -0.000077768 0.000233044 11 6 0.000088088 -0.000230848 -0.000002689 12 1 0.000046404 0.000023763 0.000027470 13 1 0.000023337 -0.000019330 -0.000282784 14 6 -0.000261930 0.000145592 -0.000043193 15 1 -0.000022630 -0.000035685 -0.000056481 16 1 0.000157492 0.000021017 -0.000127449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282784 RMS 0.000135936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485031 RMS 0.000145017 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-05 DEPred=-3.09D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6328D-01 Trust test= 1.11D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00145 0.00300 0.00661 0.01726 0.01857 Eigenvalues --- 0.03202 0.03202 0.03202 0.03340 0.04111 Eigenvalues --- 0.04275 0.05424 0.05534 0.09244 0.09346 Eigenvalues --- 0.12774 0.12900 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16128 0.21967 0.21975 Eigenvalues --- 0.22000 0.24901 0.29664 0.31561 0.31634 Eigenvalues --- 0.35187 0.35220 0.35409 0.35423 0.36314 Eigenvalues --- 0.36429 0.36608 0.36812 0.36814 0.40395 Eigenvalues --- 0.62976 0.67829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.52605260D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17623 -0.40004 0.22381 Iteration 1 RMS(Cart)= 0.00871996 RMS(Int)= 0.00002163 Iteration 2 RMS(Cart)= 0.00003269 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 0.00024 0.00009 0.00031 0.00040 2.03474 R2 2.84951 0.00009 -0.00005 0.00041 0.00037 2.84988 R3 2.48574 0.00037 0.00015 0.00024 0.00039 2.48613 R4 2.05395 0.00004 0.00008 0.00003 0.00011 2.05406 R5 2.05008 0.00006 0.00003 0.00010 0.00014 2.05022 R6 2.93195 -0.00021 -0.00059 -0.00001 -0.00060 2.93135 R7 2.02999 0.00028 0.00014 0.00038 0.00052 2.03051 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R9 2.03433 0.00024 0.00009 0.00031 0.00040 2.03474 R10 2.48574 0.00037 0.00015 0.00024 0.00039 2.48613 R11 2.84951 0.00009 -0.00005 0.00041 0.00037 2.84988 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02821 R13 2.02999 0.00028 0.00014 0.00038 0.00052 2.03050 R14 2.05008 0.00006 0.00003 0.00010 0.00014 2.05022 R15 2.05395 0.00004 0.00008 0.00003 0.00011 2.05406 A1 2.01291 -0.00001 0.00004 0.00005 0.00009 2.01299 A2 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A3 2.18106 0.00000 -0.00014 0.00006 -0.00009 2.18097 A4 1.90739 0.00007 0.00024 -0.00032 -0.00008 1.90731 A5 1.91978 0.00016 -0.00002 -0.00003 -0.00006 1.91972 A6 1.95806 -0.00049 -0.00025 -0.00106 -0.00130 1.95676 A7 1.87592 -0.00010 0.00013 -0.00052 -0.00039 1.87553 A8 1.88888 0.00027 0.00009 0.00141 0.00150 1.89038 A9 1.91175 0.00011 -0.00016 0.00055 0.00039 1.91214 A10 2.12648 0.00007 0.00012 0.00016 0.00028 2.12676 A11 2.12684 -0.00006 -0.00008 -0.00015 -0.00023 2.12661 A12 2.02985 -0.00001 -0.00005 0.00000 -0.00005 2.02980 A13 2.08922 0.00002 0.00010 -0.00010 0.00000 2.08922 A14 2.01291 -0.00001 0.00004 0.00005 0.00009 2.01299 A15 2.18106 0.00000 -0.00014 0.00006 -0.00009 2.18097 A16 2.12684 -0.00006 -0.00008 -0.00015 -0.00023 2.12661 A17 2.12648 0.00007 0.00012 0.00016 0.00028 2.12676 A18 2.02985 -0.00001 -0.00005 0.00000 -0.00005 2.02980 A19 1.95806 -0.00049 -0.00025 -0.00106 -0.00131 1.95676 A20 1.91175 0.00011 -0.00016 0.00055 0.00039 1.91214 A21 1.88888 0.00027 0.00009 0.00141 0.00150 1.89038 A22 1.91978 0.00016 -0.00002 -0.00003 -0.00006 1.91972 A23 1.90739 0.00007 0.00024 -0.00032 -0.00008 1.90731 A24 1.87592 -0.00010 0.00013 -0.00052 -0.00039 1.87553 D1 1.10108 0.00007 0.00400 0.00883 0.01284 1.11392 D2 -3.12654 0.00008 0.00429 0.00799 0.01228 -3.11425 D3 -0.99395 -0.00001 0.00390 0.00795 0.01184 -0.98210 D4 -2.03898 0.00004 0.00319 0.00989 0.01308 -2.02590 D5 0.01658 0.00005 0.00348 0.00905 0.01253 0.02911 D6 2.14917 -0.00004 0.00308 0.00901 0.01209 2.16126 D7 3.13776 -0.00002 -0.00132 0.00184 0.00051 3.13828 D8 -0.00001 -0.00006 -0.00066 -0.00100 -0.00166 -0.00167 D9 -0.00542 0.00001 -0.00047 0.00073 0.00026 -0.00516 D10 3.13999 -0.00003 0.00019 -0.00210 -0.00191 3.13808 D11 -1.11770 -0.00001 0.00324 -0.00716 -0.00392 -1.12162 D12 1.01944 -0.00006 0.00293 -0.00753 -0.00460 1.01484 D13 3.05971 0.00003 0.00305 -0.00705 -0.00401 3.05571 D14 3.05971 0.00003 0.00305 -0.00705 -0.00401 3.05571 D15 -1.08632 -0.00003 0.00273 -0.00742 -0.00469 -1.09101 D16 0.95395 0.00006 0.00285 -0.00694 -0.00409 0.94985 D17 1.01944 -0.00006 0.00293 -0.00753 -0.00460 1.01484 D18 -3.12659 -0.00012 0.00262 -0.00790 -0.00529 -3.13188 D19 -1.08632 -0.00003 0.00273 -0.00742 -0.00469 -1.09101 D20 -0.00001 -0.00006 -0.00066 -0.00100 -0.00166 -0.00167 D21 3.13776 -0.00002 -0.00132 0.00184 0.00052 3.13828 D22 3.13999 -0.00003 0.00019 -0.00210 -0.00192 3.13808 D23 -0.00542 0.00001 -0.00047 0.00073 0.00026 -0.00516 D24 -0.99395 -0.00001 0.00390 0.00795 0.01184 -0.98210 D25 -3.12653 0.00008 0.00429 0.00799 0.01228 -3.11425 D26 1.10108 0.00007 0.00400 0.00883 0.01284 1.11392 D27 2.14917 -0.00004 0.00308 0.00901 0.01209 2.16126 D28 0.01658 0.00005 0.00348 0.00906 0.01253 0.02911 D29 -2.03898 0.00004 0.00319 0.00989 0.01308 -2.02590 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.029278 0.001800 NO RMS Displacement 0.008721 0.001200 NO Predicted change in Energy=-4.294825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506438 -0.109990 -0.295514 2 1 0 -1.507890 -0.213294 -1.367282 3 6 0 -0.738387 1.073259 0.237739 4 1 0 -1.208202 1.990912 -0.106754 5 1 0 -0.770674 1.078251 1.322175 6 6 0 -2.150325 -0.986475 0.444757 7 1 0 -2.169138 -0.918306 1.516925 8 1 0 -2.684712 -1.810113 0.011189 9 6 0 1.506464 -0.109609 0.295520 10 1 0 1.507942 -0.212849 1.367295 11 6 0 2.150564 -0.985982 -0.444700 12 1 0 2.685150 -1.809464 -0.011083 13 1 0 2.169361 -0.917870 -1.516871 14 6 0 0.738128 1.073423 -0.237802 15 1 0 0.770414 1.078359 -1.322238 16 1 0 1.207721 1.991210 0.106637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.508091 2.196234 0.000000 4 H 2.130344 2.556808 1.086963 0.000000 5 H 2.137798 3.073232 1.084928 1.751062 0.000000 6 C 1.315606 2.072202 2.505779 3.171214 2.633703 7 H 2.092243 3.041865 2.765808 3.467460 2.445376 8 H 2.091128 2.415559 3.486164 4.079434 3.704709 9 C 3.070326 3.444125 2.538085 3.455926 2.765934 10 H 3.444125 4.071014 2.824175 3.795632 2.619364 11 C 3.763414 3.851297 3.612787 4.500824 3.989553 12 H 4.531945 4.687070 4.482479 5.441526 4.696722 13 H 3.956752 3.747130 3.936782 4.675187 4.548460 14 C 2.538085 2.824175 1.551205 2.155728 2.170262 15 H 2.765934 2.619364 2.170262 2.495010 3.060698 16 H 3.455927 3.795632 2.155728 2.425329 2.495010 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763413 3.956750 4.531944 0.000000 10 H 3.851297 3.747128 4.687069 1.076737 0.000000 11 C 4.391900 4.744721 4.926147 1.315606 2.072202 12 H 4.926147 5.166535 5.369909 2.091127 2.415559 13 H 4.744721 5.294005 5.166535 2.092242 3.041865 14 C 3.612787 3.936781 4.482478 1.508090 2.196234 15 H 3.989553 4.548459 4.696722 2.137798 3.073232 16 H 4.500824 4.675187 5.441526 2.130344 2.556808 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824384 0.000000 14 C 2.505779 3.486164 2.765808 0.000000 15 H 2.633703 3.704709 2.445376 1.084928 0.000000 16 H 3.171214 4.079434 3.467460 1.086963 1.751062 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 1.461951 -0.109464 0.468429 2 1 0 1.338964 -0.212737 1.533122 3 6 0 0.760872 1.073676 -0.150445 4 1 0 1.187404 1.991396 0.246228 5 1 0 0.918852 1.078640 -1.223798 6 6 0 2.187537 -0.985894 -0.192037 7 1 0 2.330701 -0.917753 -1.254771 8 1 0 2.668064 -1.809454 0.300681 9 6 0 -1.461950 -0.109465 -0.468429 10 1 0 -1.338964 -0.212737 -1.533122 11 6 0 -2.187537 -0.985893 0.192037 12 1 0 -2.668065 -1.809453 -0.300682 13 1 0 -2.330702 -0.917753 1.254771 14 6 0 -0.760872 1.073676 0.150444 15 1 0 -0.918851 1.078640 1.223797 16 1 0 -1.187404 1.991396 -0.246228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7481217 2.1838048 1.7825363 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 218.7063784136 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_IRC_step43_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000576 0.000000 Ang= 0.07 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=4722959. 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) = -231.691665895 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029952 -0.000016309 -0.000010085 2 1 0.000067750 -0.000027037 -0.000063378 3 6 0.000169087 0.000128188 -0.000076377 4 1 -0.000067626 -0.000002170 0.000042683 5 1 0.000032984 -0.000021774 0.000003285 6 6 -0.000114150 -0.000007766 -0.000015969 7 1 0.000043335 -0.000040007 0.000074559 8 1 0.000019786 -0.000013075 -0.000007113 9 6 -0.000029798 -0.000016294 0.000010160 10 1 -0.000067776 -0.000027080 0.000063342 11 6 0.000114206 -0.000007627 0.000016160 12 1 -0.000019812 -0.000013153 0.000007103 13 1 -0.000043362 -0.000040041 -0.000074719 14 6 -0.000169237 0.000128088 0.000076319 15 1 -0.000032988 -0.000021781 -0.000003328 16 1 0.000067649 -0.000002163 -0.000042643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169237 RMS 0.000062067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242412 RMS 0.000067441 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.74D-06 DEPred=-4.29D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3627D-01 Trust test= 1.34D+00 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00139 0.00306 0.00661 0.01726 0.01856 Eigenvalues --- 0.03202 0.03202 0.03244 0.03521 0.04118 Eigenvalues --- 0.04331 0.05422 0.05523 0.09179 0.09236 Eigenvalues --- 0.12708 0.12767 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16111 0.21534 0.21965 Eigenvalues --- 0.22000 0.22677 0.28718 0.31547 0.31561 Eigenvalues --- 0.35187 0.35222 0.35409 0.35430 0.36314 Eigenvalues --- 0.36416 0.36608 0.36811 0.36812 0.37981 Eigenvalues --- 0.62976 0.65432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.19522787D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12459 0.01494 -0.46267 0.32313 Iteration 1 RMS(Cart)= 0.00207615 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00009 0.00017 2.03491 R2 2.84988 0.00007 -0.00001 0.00034 0.00034 2.85021 R3 2.48613 0.00009 0.00028 -0.00017 0.00011 2.48625 R4 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R6 2.93135 -0.00019 -0.00065 0.00012 -0.00053 2.93082 R7 2.03051 0.00007 0.00031 -0.00013 0.00018 2.03069 R8 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R9 2.03474 0.00007 0.00026 -0.00009 0.00017 2.03491 R10 2.48613 0.00009 0.00028 -0.00017 0.00011 2.48625 R11 2.84988 0.00007 -0.00001 0.00034 0.00034 2.85021 R12 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R13 2.03050 0.00007 0.00031 -0.00013 0.00018 2.03069 R14 2.05022 0.00000 0.00006 -0.00005 0.00001 2.05023 R15 2.05406 0.00001 0.00009 -0.00007 0.00002 2.05408 A1 2.01299 -0.00004 -0.00004 -0.00019 -0.00022 2.01277 A2 2.08922 0.00000 0.00012 -0.00016 -0.00004 2.08918 A3 2.18097 0.00004 -0.00010 0.00035 0.00026 2.18123 A4 1.90731 0.00005 0.00032 -0.00005 0.00026 1.90757 A5 1.91972 0.00008 0.00007 -0.00028 -0.00021 1.91951 A6 1.95676 -0.00024 -0.00089 -0.00032 -0.00121 1.95555 A7 1.87553 -0.00004 0.00015 -0.00018 -0.00003 1.87550 A8 1.89038 0.00014 0.00058 0.00087 0.00145 1.89183 A9 1.91214 0.00003 -0.00018 -0.00001 -0.00019 1.91195 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12661 -0.00002 -0.00016 0.00005 -0.00010 2.12651 A12 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00016 -0.00004 2.08918 A14 2.01299 -0.00004 -0.00004 -0.00019 -0.00022 2.01277 A15 2.18097 0.00004 -0.00010 0.00035 0.00026 2.18123 A16 2.12661 -0.00002 -0.00016 0.00005 -0.00010 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95676 -0.00024 -0.00089 -0.00032 -0.00121 1.95555 A20 1.91214 0.00003 -0.00018 -0.00001 -0.00019 1.91195 A21 1.89038 0.00014 0.00058 0.00087 0.00145 1.89183 A22 1.91972 0.00008 0.00007 -0.00028 -0.00021 1.91951 A23 1.90731 0.00005 0.00032 -0.00005 0.00026 1.90757 A24 1.87553 -0.00004 0.00015 -0.00018 -0.00003 1.87550 D1 1.11392 0.00003 0.00252 0.00100 0.00352 1.11744 D2 -3.11425 0.00005 0.00293 0.00058 0.00352 -3.11074 D3 -0.98210 -0.00003 0.00215 0.00015 0.00230 -0.97981 D4 -2.02590 0.00000 0.00105 0.00139 0.00244 -2.02346 D5 0.02911 0.00002 0.00146 0.00097 0.00243 0.03155 D6 2.16126 -0.00006 0.00068 0.00053 0.00122 2.16248 D7 3.13828 -0.00007 -0.00162 -0.00017 -0.00180 3.13648 D8 -0.00167 0.00000 -0.00112 0.00099 -0.00013 -0.00180 D9 -0.00516 -0.00004 -0.00009 -0.00058 -0.00067 -0.00583 D10 3.13808 0.00004 0.00041 0.00058 0.00100 3.13907 D11 -1.12162 0.00004 -0.00001 0.00128 0.00127 -1.12035 D12 1.01484 -0.00001 -0.00064 0.00069 0.00005 1.01489 D13 3.05571 0.00004 -0.00023 0.00096 0.00073 3.05644 D14 3.05571 0.00004 -0.00023 0.00096 0.00073 3.05644 D15 -1.09101 -0.00002 -0.00086 0.00038 -0.00049 -1.09150 D16 0.94985 0.00003 -0.00046 0.00065 0.00019 0.95005 D17 1.01484 -0.00001 -0.00064 0.00069 0.00005 1.01489 D18 -3.13188 -0.00006 -0.00127 0.00010 -0.00117 -3.13305 D19 -1.09101 -0.00002 -0.00086 0.00038 -0.00049 -1.09150 D20 -0.00167 0.00000 -0.00112 0.00099 -0.00013 -0.00180 D21 3.13828 -0.00007 -0.00162 -0.00017 -0.00180 3.13648 D22 3.13808 0.00004 0.00042 0.00058 0.00100 3.13908 D23 -0.00516 -0.00004 -0.00009 -0.00058 -0.00067 -0.00583 D24 -0.98210 -0.00003 0.00215 0.00015 0.00230 -0.97981 D25 -3.11425 0.00005 0.00294 0.00058 0.00352 -3.11074 D26 1.11392 0.00003 0.00252 0.00100 0.00352 1.11744 D27 2.16126 -0.00006 0.00068 0.00053 0.00121 2.16248 D28 0.02911 0.00002 0.00146 0.00097 0.00243 0.03155 D29 -2.02590 0.00000 0.00105 0.00139 0.00244 -2.02346 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.007560 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-1.103626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504788 -0.110016 -0.295143 2 1 0 -1.503890 -0.214695 -1.366868 3 6 0 -0.738155 1.074427 0.238002 4 1 0 -1.209502 1.991601 -0.105707 5 1 0 -0.769787 1.078822 1.322465 6 6 0 -2.149025 -0.986514 0.444914 7 1 0 -2.168870 -0.918038 1.517139 8 1 0 -2.681438 -1.811341 0.011152 9 6 0 1.504815 -0.109635 0.295150 10 1 0 1.503942 -0.214252 1.366881 11 6 0 2.149264 -0.986021 -0.444856 12 1 0 2.681876 -1.810694 -0.011047 13 1 0 2.169092 -0.917603 -1.517086 14 6 0 0.737896 1.074591 -0.238065 15 1 0 0.769526 1.078931 -1.322528 16 1 0 1.209020 1.991899 0.105590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508268 2.196313 0.000000 4 H 2.130697 2.558307 1.086973 0.000000 5 H 2.137807 3.073208 1.084933 1.751053 0.000000 6 C 1.315665 2.072308 2.506161 3.170971 2.634010 7 H 2.092432 3.042103 2.766415 3.466989 2.445973 8 H 2.091132 2.415541 3.486469 4.079537 3.704996 9 C 3.066946 3.438843 2.536963 3.455921 2.764348 10 H 3.438843 4.064533 2.821712 3.794347 2.616076 11 C 3.760571 3.845853 3.612330 4.501395 3.988466 12 H 4.527822 4.680395 4.481357 5.441436 4.694841 13 H 3.955090 3.742651 3.937080 4.676575 4.548161 14 C 2.536963 2.821712 1.550925 2.156567 2.169880 15 H 2.764348 2.616076 2.169880 2.496031 3.060306 16 H 3.455921 3.794348 2.156567 2.427735 2.496031 6 7 8 9 10 6 C 0.000000 7 H 1.074593 0.000000 8 H 1.073290 1.824476 0.000000 9 C 3.760571 3.955090 4.527822 0.000000 10 H 3.845852 3.742651 4.680395 1.076826 0.000000 11 C 4.389417 4.743451 4.921868 1.315665 2.072308 12 H 4.921867 5.163518 5.363360 2.091132 2.415541 13 H 4.743451 5.293811 5.163518 2.092432 3.042103 14 C 3.612330 3.937080 4.481357 1.508268 2.196313 15 H 3.988466 4.548161 4.694841 2.137807 3.073208 16 H 4.501395 4.676575 5.441436 2.130697 2.558307 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074593 1.824476 0.000000 14 C 2.506161 3.486469 2.766415 0.000000 15 H 2.634010 3.704996 2.445973 1.084933 0.000000 16 H 3.170971 4.079537 3.466989 1.086973 1.751053 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 1.460161 -0.109730 0.468474 2 1 0 1.334405 -0.214378 1.532799 3 6 0 0.760734 1.074604 -0.150418 4 1 0 1.188714 1.991845 0.245830 5 1 0 0.918510 1.078972 -1.223809 6 6 0 2.186343 -0.986172 -0.191439 7 1 0 2.330979 -0.917726 -1.254051 8 1 0 2.664684 -1.810922 0.301440 9 6 0 -1.460161 -0.109730 -0.468474 10 1 0 -1.334405 -0.214378 -1.532799 11 6 0 -2.186343 -0.986172 0.191439 12 1 0 -2.664684 -1.810923 -0.301440 13 1 0 -2.330979 -0.917726 1.254051 14 6 0 -0.760734 1.074604 0.150418 15 1 0 -0.918510 1.078972 1.223809 16 1 0 -1.188714 1.991845 -0.245831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7435752 2.1868175 1.7839794 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 218.7366476406 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_IRC_step43_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000162 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667000 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016302 -0.000028231 -0.000010409 2 1 0.000005264 0.000009099 -0.000002496 3 6 0.000042849 0.000021343 0.000011186 4 1 0.000012504 -0.000011606 -0.000007797 5 1 0.000001332 0.000001420 0.000009705 6 6 0.000025181 -0.000004950 0.000006666 7 1 -0.000009247 0.000002355 -0.000001737 8 1 -0.000004761 0.000010569 -0.000001046 9 6 0.000016290 -0.000028253 0.000010411 10 1 -0.000005254 0.000009106 0.000002503 11 6 -0.000025219 -0.000004970 -0.000006680 12 1 0.000004772 0.000010585 0.000001043 13 1 0.000009261 0.000002363 0.000001754 14 6 -0.000042835 0.000021357 -0.000011192 15 1 -0.000001332 0.000001421 -0.000009702 16 1 -0.000012503 -0.000011609 0.000007793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042849 RMS 0.000014561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052827 RMS 0.000009363 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1338D-02 Trust test= 1.00D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00143 0.00304 0.00661 0.01726 0.01852 Eigenvalues --- 0.03202 0.03202 0.03236 0.03572 0.04125 Eigenvalues --- 0.04660 0.05421 0.05452 0.09176 0.09227 Eigenvalues --- 0.12650 0.12760 0.15961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16065 0.19884 0.21963 Eigenvalues --- 0.22000 0.22418 0.27903 0.31529 0.31561 Eigenvalues --- 0.35187 0.35255 0.35409 0.35445 0.36314 Eigenvalues --- 0.36400 0.36608 0.36812 0.36818 0.37675 Eigenvalues --- 0.62976 0.65331 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.46508259D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88562 0.14749 -0.00779 -0.06596 0.04065 Iteration 1 RMS(Cart)= 0.00055373 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00002 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00003 0.00008 0.00004 2.85026 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R5 2.05023 0.00001 0.00001 0.00002 0.00002 2.05025 R6 2.93082 -0.00005 -0.00005 -0.00014 -0.00020 2.93063 R7 2.03069 0.00000 0.00002 -0.00003 0.00000 2.03068 R8 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00002 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00003 0.00008 0.00004 2.85026 R12 2.02822 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00003 0.00000 2.03068 R14 2.05023 0.00001 0.00001 0.00002 0.00002 2.05025 R15 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 A1 2.01277 -0.00001 0.00003 -0.00009 -0.00006 2.01271 A2 2.08918 0.00001 0.00002 0.00004 0.00006 2.08924 A3 2.18123 0.00000 -0.00005 0.00005 -0.00001 2.18123 A4 1.90757 0.00000 0.00001 -0.00003 -0.00002 1.90755 A5 1.91951 0.00001 0.00002 0.00004 0.00006 1.91957 A6 1.95555 -0.00001 0.00003 -0.00010 -0.00007 1.95548 A7 1.87550 0.00000 0.00002 0.00004 0.00006 1.87556 A8 1.89183 -0.00001 -0.00009 0.00000 -0.00008 1.89175 A9 1.91195 0.00001 0.00001 0.00005 0.00006 1.91200 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08918 0.00001 0.00002 0.00004 0.00006 2.08924 A14 2.01277 -0.00001 0.00003 -0.00009 -0.00006 2.01271 A15 2.18123 0.00000 -0.00005 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95555 -0.00001 0.00003 -0.00010 -0.00007 1.95548 A20 1.91195 0.00001 0.00001 0.00005 0.00006 1.91200 A21 1.89183 -0.00001 -0.00009 0.00000 -0.00008 1.89175 A22 1.91951 0.00001 0.00002 0.00004 0.00006 1.91957 A23 1.90757 0.00000 0.00001 -0.00003 -0.00002 1.90755 A24 1.87550 0.00000 0.00002 0.00004 0.00006 1.87556 D1 1.11744 -0.00001 0.00047 -0.00013 0.00034 1.11778 D2 -3.11074 0.00000 0.00050 -0.00007 0.00043 -3.11030 D3 -0.97981 0.00001 0.00055 -0.00005 0.00050 -0.97931 D4 -2.02346 -0.00001 0.00043 0.00000 0.00043 -2.02303 D5 0.03155 0.00000 0.00047 0.00005 0.00052 0.03207 D6 2.16248 0.00001 0.00051 0.00008 0.00059 2.16307 D7 3.13648 0.00001 0.00000 0.00022 0.00022 3.13670 D8 -0.00180 -0.00001 -0.00016 -0.00004 -0.00019 -0.00199 D9 -0.00583 0.00001 0.00003 0.00009 0.00012 -0.00571 D10 3.13907 -0.00001 -0.00012 -0.00017 -0.00029 3.13879 D11 -1.12035 -0.00001 0.00007 0.00032 0.00039 -1.11996 D12 1.01489 0.00000 0.00012 0.00033 0.00046 1.01535 D13 3.05644 0.00000 0.00010 0.00042 0.00051 3.05695 D14 3.05644 0.00000 0.00010 0.00042 0.00051 3.05695 D15 -1.09150 0.00000 0.00015 0.00043 0.00058 -1.09092 D16 0.95005 0.00001 0.00012 0.00052 0.00064 0.95069 D17 1.01489 0.00000 0.00012 0.00033 0.00046 1.01535 D18 -3.13305 0.00000 0.00018 0.00035 0.00053 -3.13252 D19 -1.09150 0.00000 0.00015 0.00043 0.00058 -1.09092 D20 -0.00180 -0.00001 -0.00016 -0.00004 -0.00019 -0.00199 D21 3.13648 0.00001 0.00000 0.00022 0.00022 3.13670 D22 3.13908 -0.00001 -0.00012 -0.00017 -0.00029 3.13879 D23 -0.00583 0.00001 0.00003 0.00009 0.00012 -0.00571 D24 -0.97981 0.00001 0.00055 -0.00005 0.00050 -0.97931 D25 -3.11074 0.00000 0.00050 -0.00007 0.00043 -3.11030 D26 1.11744 -0.00001 0.00047 -0.00013 0.00034 1.11778 D27 2.16248 0.00001 0.00051 0.00008 0.00059 2.16307 D28 0.03155 0.00000 0.00047 0.00005 0.00052 0.03207 D29 -2.02346 -0.00001 0.00043 0.00000 0.00043 -2.02303 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-2.772822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5509 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3232 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7013 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9755 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2957 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9799 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0446 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4581 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3938 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5465 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8602 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8402 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7013 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3232 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9755 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8402 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8602 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0446 -DE/DX = 0.0 ! ! A20 A(3,14,15) 109.5465 -DE/DX = 0.0 ! ! A21 A(3,14,16) 108.3938 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9799 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2957 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4581 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0246 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2321 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -56.1388 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9359 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8075 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 123.9008 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7071 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1031 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3341 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8557 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) -64.1914 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 58.1491 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 175.1212 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) 175.1212 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -62.5384 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 54.4337 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) 58.1491 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -179.5104 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -62.5384 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1031 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7071 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8558 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3341 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) -56.1387 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.232 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0246 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) 123.9008 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8075 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504788 -0.110016 -0.295143 2 1 0 -1.503890 -0.214695 -1.366868 3 6 0 -0.738155 1.074427 0.238002 4 1 0 -1.209502 1.991601 -0.105707 5 1 0 -0.769787 1.078822 1.322465 6 6 0 -2.149025 -0.986514 0.444914 7 1 0 -2.168870 -0.918038 1.517139 8 1 0 -2.681438 -1.811341 0.011152 9 6 0 1.504815 -0.109635 0.295150 10 1 0 1.503942 -0.214252 1.366881 11 6 0 2.149264 -0.986021 -0.444856 12 1 0 2.681876 -1.810694 -0.011047 13 1 0 2.169092 -0.917603 -1.517086 14 6 0 0.737896 1.074591 -0.238065 15 1 0 0.769526 1.078931 -1.322528 16 1 0 1.209020 1.991899 0.105590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508268 2.196313 0.000000 4 H 2.130697 2.558307 1.086973 0.000000 5 H 2.137807 3.073208 1.084933 1.751053 0.000000 6 C 1.315665 2.072308 2.506161 3.170971 2.634010 7 H 2.092432 3.042103 2.766415 3.466989 2.445973 8 H 2.091132 2.415541 3.486469 4.079537 3.704996 9 C 3.066946 3.438843 2.536963 3.455921 2.764348 10 H 3.438843 4.064533 2.821712 3.794347 2.616076 11 C 3.760571 3.845853 3.612330 4.501395 3.988466 12 H 4.527822 4.680395 4.481357 5.441436 4.694841 13 H 3.955090 3.742651 3.937080 4.676575 4.548161 14 C 2.536963 2.821712 1.550925 2.156567 2.169880 15 H 2.764348 2.616076 2.169880 2.496031 3.060306 16 H 3.455921 3.794348 2.156567 2.427735 2.496031 6 7 8 9 10 6 C 0.000000 7 H 1.074593 0.000000 8 H 1.073290 1.824476 0.000000 9 C 3.760571 3.955090 4.527822 0.000000 10 H 3.845852 3.742651 4.680395 1.076826 0.000000 11 C 4.389417 4.743451 4.921868 1.315665 2.072308 12 H 4.921867 5.163518 5.363360 2.091132 2.415541 13 H 4.743451 5.293811 5.163518 2.092432 3.042103 14 C 3.612330 3.937080 4.481357 1.508268 2.196313 15 H 3.988466 4.548161 4.694841 2.137807 3.073208 16 H 4.501395 4.676575 5.441436 2.130697 2.558307 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 1.074593 1.824476 0.000000 14 C 2.506161 3.486469 2.766415 0.000000 15 H 2.634010 3.704996 2.445973 1.084933 0.000000 16 H 3.170971 4.079537 3.466989 1.086973 1.751053 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 1.460161 -0.109730 0.468474 2 1 0 1.334405 -0.214378 1.532799 3 6 0 0.760734 1.074604 -0.150418 4 1 0 1.188714 1.991845 0.245830 5 1 0 0.918510 1.078972 -1.223809 6 6 0 2.186343 -0.986172 -0.191439 7 1 0 2.330979 -0.917726 -1.254051 8 1 0 2.664684 -1.810922 0.301440 9 6 0 -1.460161 -0.109730 -0.468474 10 1 0 -1.334405 -0.214378 -1.532799 11 6 0 -2.186343 -0.986172 0.191439 12 1 0 -2.664684 -1.810923 -0.301440 13 1 0 -2.330979 -0.917726 1.254051 14 6 0 -0.760734 1.074604 0.150418 15 1 0 -0.918510 1.078972 1.223809 16 1 0 -1.188714 1.991845 -0.245831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7435752 2.1868175 1.7839794 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97730 -0.86488 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64667 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59895 -0.55354 -0.52379 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19671 0.28444 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33119 0.35714 0.36477 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38902 0.44013 0.50067 0.52806 Alpha virt. eigenvalues -- 0.59282 0.61878 0.84680 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94763 0.94781 1.01700 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08799 1.09193 1.12177 1.12276 1.14993 Alpha virt. eigenvalues -- 1.19763 1.23010 1.27928 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35055 1.37256 1.40326 1.40426 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48695 1.62140 1.62822 1.65843 Alpha virt. eigenvalues -- 1.72958 1.76965 1.97842 2.18680 2.25570 Alpha virt. eigenvalues -- 2.49047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266745 0.398151 0.267090 -0.048812 -0.050538 0.549000 2 H 0.398151 0.461032 -0.041254 -0.000156 0.002268 -0.040213 3 C 0.267090 -0.041254 5.458554 0.387696 0.391214 -0.078352 4 H -0.048812 -0.000156 0.387696 0.503816 -0.023231 0.000536 5 H -0.050538 0.002268 0.391214 -0.023231 0.501023 0.001953 6 C 0.549000 -0.040213 -0.078352 0.000536 0.001953 5.187657 7 H -0.055071 0.002328 -0.001964 0.000080 0.002359 0.399976 8 H -0.051141 -0.002165 0.002630 -0.000064 0.000056 0.396372 9 C 0.001766 0.000185 -0.090280 0.003920 -0.001259 0.000696 10 H 0.000185 0.000019 -0.000403 -0.000024 0.001945 0.000059 11 C 0.000696 0.000059 0.000847 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090280 -0.000403 0.248451 -0.045006 -0.041198 0.000847 15 H -0.001259 0.001945 -0.041198 -0.001291 0.002908 0.000081 16 H 0.003920 -0.000024 -0.045006 -0.001409 -0.001291 -0.000049 7 8 9 10 11 12 1 C -0.055071 -0.051141 0.001766 0.000185 0.000696 0.000006 2 H 0.002328 -0.002165 0.000185 0.000019 0.000059 0.000001 3 C -0.001964 0.002630 -0.090280 -0.000403 0.000847 -0.000071 4 H 0.000080 -0.000064 0.003920 -0.000024 -0.000049 0.000001 5 H 0.002359 0.000056 -0.001259 0.001945 0.000081 0.000001 6 C 0.399976 0.396372 0.000696 0.000059 -0.000064 0.000004 7 H 0.472006 -0.021817 0.000027 0.000028 0.000000 0.000000 8 H -0.021817 0.467182 0.000006 0.000001 0.000004 0.000000 9 C 0.000027 0.000006 5.266745 0.398151 0.549000 -0.051141 10 H 0.000028 0.000001 0.398151 0.461032 -0.040213 -0.002165 11 C 0.000000 0.000004 0.549000 -0.040213 5.187657 0.396372 12 H 0.000000 0.000000 -0.051141 -0.002165 0.396372 0.467182 13 H 0.000000 0.000000 -0.055071 0.002328 0.399976 -0.021817 14 C 0.000001 -0.000071 0.267090 -0.041254 -0.078352 0.002630 15 H 0.000004 0.000001 -0.050538 0.002268 0.001953 0.000056 16 H 0.000000 0.000001 -0.048812 -0.000156 0.000536 -0.000064 13 14 15 16 1 C 0.000027 -0.090280 -0.001259 0.003920 2 H 0.000028 -0.000403 0.001945 -0.000024 3 C 0.000001 0.248451 -0.041198 -0.045006 4 H 0.000000 -0.045006 -0.001291 -0.001409 5 H 0.000004 -0.041198 0.002908 -0.001291 6 C 0.000000 0.000847 0.000081 -0.000049 7 H 0.000000 0.000001 0.000004 0.000000 8 H 0.000000 -0.000071 0.000001 0.000001 9 C -0.055071 0.267090 -0.050538 -0.048812 10 H 0.002328 -0.041254 0.002268 -0.000156 11 C 0.399976 -0.078352 0.001953 0.000536 12 H -0.021817 0.002630 0.000056 -0.000064 13 H 0.472006 -0.001964 0.002359 0.000080 14 C -0.001964 5.458554 0.391214 0.387696 15 H 0.002359 0.391214 0.501023 -0.023231 16 H 0.000080 0.387696 -0.023231 0.503816 Mulliken charges: 1 1 C -0.190486 2 H 0.218200 3 C -0.457956 4 H 0.223993 5 H 0.213704 6 C -0.418504 7 H 0.202042 8 H 0.209005 9 C -0.190486 10 H 0.218200 11 C -0.418504 12 H 0.209005 13 H 0.202042 14 C -0.457955 15 H 0.213704 16 H 0.223993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027714 3 C -0.020258 6 C -0.007456 9 C 0.027714 11 C -0.007456 14 C -0.020258 Electronic spatial extent (au): = 735.7982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3800 Z= 0.0000 Tot= 0.3800 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7376 YY= -38.3889 ZZ= -36.3672 XY= 0.0000 XZ= -0.6158 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9064 YY= 0.4423 ZZ= 2.4641 XY= 0.0000 XZ= -0.6158 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2358 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2155 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8693 YYZ= 0.0000 XYZ= -0.3067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1461 YYYY= -250.3281 ZZZZ= -92.9518 XXXY= 0.0000 XXXZ= -8.4052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2398 ZZZY= 0.0000 XXYY= -136.6521 XXZZ= -121.0122 YYZZ= -59.6798 XXYZ= 0.0000 YYXZ= 3.8656 ZZXY= 0.0000 N-N= 2.187366476406D+02 E-N=-9.757242038628D+02 KE= 2.312791196755D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|FV611|12-Mar-2014| 0||# opt hf/3-21g geom=connectivity||Chair TS - Optimisation of step 4 3 of the IRC||0,1|C,-1.5047880651,-0.1100156629,-0.295143221|H,-1.5038 895618,-0.214695157,-1.3668683|C,-0.7381553229,1.0744265963,0.23800193 27|H,-1.2095016033,1.9916006816,-0.1057067391|H,-0.7697867011,1.078822 4432,1.3224649354|C,-2.1490253185,-0.9865140489,0.4449138888|H,-2.1688 698748,-0.9180383228,1.5171392039|H,-2.6814380079,-1.81134132,0.011152 4818|C,1.5048150083,-0.1096345858,0.2951495345|H,1.5039415371,-0.21425 17271,1.3668807162|C,2.149264204,-0.9860205178,-0.4448562328|H,2.68187 59549,-1.8106938639,-0.0110465221|H,2.1690921478,-0.9176028292,-1.5170 855818|C,0.737895912,1.0745910608,-0.2380649383|H,0.76952623,1.0789310 662,-1.3225282018|H,1.2090204614,1.9918991872,0.1055900437||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.768e-009|RMSF=1.456e-00 5|Dipole=-0.0000183,0.1495083,-0.0000044|Quadrupole=-2.2125828,0.32885 39,1.8837289,-0.0003069,0.0166469,0.0000474|PG=C01 [X(C6H10)]||@ ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 11:32:56 2014.