Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 13-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; ------------------------------ chair_derivative_HF321G_opt_ts ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44045 0.0001 -0.30482 H 1.80413 0.00027 -1.31747 C 1.07018 1.20805 0.25375 H 1.35797 2.12929 -0.21799 H 0.89524 1.27501 1.31017 C 1.07047 -1.20785 0.25354 H 1.35855 -2.12914 -0.21782 H 0.89458 -1.27477 1.30982 C -1.44032 -0.00011 0.30478 H -1.80362 -0.00008 1.31759 C -1.07027 -1.20813 -0.25361 H -1.35789 -2.12924 0.2184 H -0.89508 -1.27529 -1.30997 C -1.07049 1.20794 -0.25375 H -1.35856 2.12906 0.21805 H -0.8954 1.27495 -1.31014 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3812 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0742 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1001 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1078 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.971 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0342 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7633 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6421 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9953 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1733 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9267 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0549 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7645 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6462 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9906 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.1891 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.8657 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0986 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0966 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9815 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6357 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.1689 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.904 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.035 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7692 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.0036 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6301 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.1823 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.9183 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0331 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.7639 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0011 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.3918 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6273 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1676 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.727 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0374 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1676 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 14.4137 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 167.6897 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.7478 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -27.9762 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1594 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0001 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.7976 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.086 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.7996 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.4029 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.7136 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0895 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.708 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.8244 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9849 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.782 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.1041 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8125 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.3904 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.7235 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.092 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.7051 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.819 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1562 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.394 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.668 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1684 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7185 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0074 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.149 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -14.413 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -167.663 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1758 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.7378 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 28.0122 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 1.440447 0.000101 -0.304819 2 1 0 1.804130 0.000271 -1.317469 3 6 0 1.070178 1.208048 0.253745 4 1 0 1.357974 2.129292 -0.217992 5 1 0 0.895235 1.275006 1.310168 6 6 0 1.070473 -1.207854 0.253542 7 1 0 1.358553 -2.129143 -0.217819 8 1 0 0.894580 -1.274767 1.309822 9 6 0 -1.440324 -0.000114 0.304783 10 1 0 -1.803620 -0.000077 1.317593 11 6 0 -1.070274 -1.208129 -0.253611 12 1 0 -1.357888 -2.129235 0.218404 13 1 0 -0.895078 -1.275289 -1.309970 14 6 0 -1.070488 1.207938 -0.253747 15 1 0 -1.358562 2.129056 0.218048 16 1 0 -0.895398 1.274945 -1.310142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.381387 2.113321 0.000000 4 H 2.132556 2.437342 1.074269 0.000000 5 H 2.128573 3.058679 1.072902 1.810858 0.000000 6 C 1.381232 2.113266 2.415902 3.382535 2.704027 7 H 2.132594 2.437657 3.382658 4.258435 3.760005 8 H 2.128456 3.058703 2.703794 3.759863 2.549773 9 C 2.944564 3.627421 2.786554 3.555016 2.844568 10 H 3.627146 4.467596 3.293942 4.109490 2.984914 11 C 2.786783 3.294575 3.267546 4.127473 3.531939 12 H 3.555069 4.109995 4.127252 5.069655 4.225798 13 H 2.844578 2.985437 3.531911 4.226089 4.071161 14 C 2.786803 3.294449 2.200000 2.597614 2.512846 15 H 3.555319 4.110007 2.597751 2.751309 2.646078 16 H 2.844657 2.985347 2.512709 2.645824 3.173703 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.072913 1.810778 0.000000 9 C 2.786640 3.555220 2.843698 0.000000 10 H 3.294137 4.109714 2.984155 1.075996 0.000000 11 C 2.200000 2.597835 2.511855 1.381319 2.113260 12 H 2.597521 2.751244 2.644791 2.132466 2.437254 13 H 2.512470 2.645886 3.172725 2.128566 3.058709 14 C 3.267584 4.127668 3.531298 1.381349 2.113266 15 H 4.127522 5.070005 4.225474 2.132504 2.437270 16 H 3.531862 4.226261 4.070536 2.128545 3.058683 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.072893 1.810896 0.000000 14 C 2.416067 3.382639 2.704217 0.000000 15 H 3.382658 4.258291 3.760216 1.074260 0.000000 16 H 2.704163 3.760158 2.550234 1.072901 1.810909 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 1.440447 -0.000102 0.304819 2 1 0 1.804130 -0.000272 1.317469 3 6 0 1.070178 -1.208048 -0.253745 4 1 0 1.357973 -2.129293 0.217992 5 1 0 0.895234 -1.275006 -1.310168 6 6 0 1.070474 1.207854 -0.253542 7 1 0 1.358554 2.129142 0.217819 8 1 0 0.894581 1.274767 -1.309822 9 6 0 -1.440324 0.000115 -0.304783 10 1 0 -1.803620 0.000078 -1.317593 11 6 0 -1.070273 1.208129 0.253611 12 1 0 -1.357887 2.129236 -0.218404 13 1 0 -0.895077 1.275289 1.309970 14 6 0 -1.070488 -1.207938 0.253747 15 1 0 -1.358563 -2.129055 -0.218048 16 1 0 -0.895399 -1.274945 1.310142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617791 3.6638294 2.3300380 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 227.7205673900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -231.615185258 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51246 -0.50423 -0.49619 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28181 0.28803 0.31316 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32983 0.37699 0.38175 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41746 0.53952 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58632 0.87529 0.88086 0.88577 Alpha virt. eigenvalues -- 0.93208 0.98207 0.99652 1.06222 1.07155 Alpha virt. eigenvalues -- 1.07220 1.08350 1.11644 1.13245 1.18317 Alpha virt. eigenvalues -- 1.24299 1.30015 1.30331 1.31630 1.33882 Alpha virt. eigenvalues -- 1.34742 1.38113 1.40393 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46200 1.51055 1.60785 1.64788 1.65627 Alpha virt. eigenvalues -- 1.75799 1.86357 1.97253 2.23380 2.26202 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272763 0.405883 0.441263 -0.046105 -0.051669 0.441347 2 H 0.405883 0.464192 -0.040888 -0.002140 0.002195 -0.040894 3 C 0.441263 -0.040888 5.304061 0.389702 0.397103 -0.106021 4 H -0.046105 -0.002140 0.389702 0.470965 -0.023628 0.003065 5 H -0.051669 0.002195 0.397103 -0.023628 0.469725 0.000586 6 C 0.441347 -0.040894 -0.106021 0.003065 0.000586 5.304149 7 H -0.046081 -0.002137 0.003063 -0.000058 -0.000016 0.389717 8 H -0.051682 0.002195 0.000588 -0.000016 0.001813 0.397119 9 C -0.038454 0.000025 -0.036302 0.000513 -0.003746 -0.036294 10 H 0.000026 0.000003 0.000132 -0.000007 0.000266 0.000132 11 C -0.036281 0.000129 -0.016853 0.000124 0.000322 0.096286 12 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006573 13 H -0.003745 0.000265 0.000322 -0.000005 0.000002 -0.011853 14 C -0.036276 0.000134 0.096478 -0.006575 -0.011849 -0.016841 15 H 0.000512 -0.000007 -0.006575 -0.000047 -0.000245 0.000123 16 H -0.003741 0.000265 -0.011852 -0.000245 0.000523 0.000322 7 8 9 10 11 12 1 C -0.046081 -0.051682 -0.038454 0.000026 -0.036281 0.000513 2 H -0.002137 0.002195 0.000025 0.000003 0.000129 -0.000007 3 C 0.003063 0.000588 -0.036302 0.000132 -0.016853 0.000124 4 H -0.000058 -0.000016 0.000513 -0.000007 0.000124 0.000000 5 H -0.000016 0.001813 -0.003746 0.000266 0.000322 -0.000005 6 C 0.389717 0.397119 -0.036294 0.000132 0.096286 -0.006573 7 H 0.470904 -0.023629 0.000512 -0.000007 -0.006565 -0.000047 8 H -0.023629 0.469730 -0.003754 0.000266 -0.011883 -0.000247 9 C 0.000512 -0.003754 5.272773 0.405887 0.441366 -0.046115 10 H -0.000007 0.000266 0.405887 0.464239 -0.040906 -0.002139 11 C -0.006565 -0.011883 0.441366 -0.040906 5.304198 0.389713 12 H -0.000047 -0.000247 -0.046115 -0.002139 0.389713 0.470939 13 H -0.000246 0.000525 -0.051660 0.002195 0.397107 -0.023617 14 C 0.000123 0.000323 0.441228 -0.040907 -0.105978 0.003064 15 H 0.000000 -0.000005 -0.046109 -0.002140 0.003064 -0.000058 16 H -0.000005 0.000002 -0.051669 0.002196 0.000588 -0.000016 13 14 15 16 1 C -0.003745 -0.036276 0.000512 -0.003741 2 H 0.000265 0.000134 -0.000007 0.000265 3 C 0.000322 0.096478 -0.006575 -0.011852 4 H -0.000005 -0.006575 -0.000047 -0.000245 5 H 0.000002 -0.011849 -0.000245 0.000523 6 C -0.011853 -0.016841 0.000123 0.000322 7 H -0.000246 0.000123 0.000000 -0.000005 8 H 0.000525 0.000323 -0.000005 0.000002 9 C -0.051660 0.441228 -0.046109 -0.051669 10 H 0.002195 -0.040907 -0.002140 0.002196 11 C 0.397107 -0.105978 0.003064 0.000588 12 H -0.023617 0.003064 -0.000058 -0.000016 13 H 0.469675 0.000587 -0.000016 0.001812 14 C 0.000587 5.304053 0.389707 0.397098 15 H -0.000016 0.389707 0.470945 -0.023619 16 H 0.001812 0.397098 -0.023619 0.469706 Mulliken charges: 1 1 C -0.248272 2 H 0.210786 3 C -0.414345 4 H 0.214458 5 H 0.218623 6 C -0.414370 7 H 0.214473 8 H 0.218654 9 C -0.248202 10 H 0.210765 11 C -0.414430 12 H 0.214472 13 H 0.218651 14 C -0.414369 15 H 0.214469 16 H 0.218636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037486 3 C 0.018737 6 C 0.018758 9 C -0.037437 11 C 0.018693 14 C 0.018736 Electronic spatial extent (au): = 594.6581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9742 YY= -35.6208 ZZ= -36.6102 XY= 0.0015 XZ= 1.9071 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2391 YY= 3.1142 ZZ= 2.1249 XY= 0.0015 XZ= 1.9071 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= 0.0035 ZZZ= 0.0005 XYY= 0.0008 XXY= -0.0035 XXZ= 0.0027 XZZ= -0.0014 YZZ= -0.0011 YYZ= -0.0012 XYZ= 0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9023 YYYY= -307.7545 ZZZZ= -87.0858 XXXY= 0.0129 XXXZ= 13.5787 YYYX= 0.0099 YYYZ= -0.0041 ZZZX= 2.5981 ZZZY= 0.0010 XXYY= -116.4068 XXZZ= -78.7528 YYZZ= -68.7628 XXYZ= 0.0011 YYXZ= 4.1304 ZZXY= -0.0034 N-N= 2.277205673900D+02 E-N=-9.937139318359D+02 KE= 2.311158980370D+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 -0.000001759 0.000054501 -0.000004880 2 1 -0.000004602 -0.000006204 -0.000011127 3 6 -0.010984297 -0.000017850 -0.002630590 4 1 -0.000002229 -0.000010376 -0.000001225 5 1 -0.000026042 0.000000125 0.000001450 6 6 -0.010994272 -0.000004987 -0.002498928 7 1 -0.000004107 -0.000006989 -0.000043787 8 1 0.000035772 0.000002131 0.000003175 9 6 -0.000000815 -0.000032997 0.000000609 10 1 0.000000851 -0.000001604 -0.000001682 11 6 0.010955607 0.000078856 0.002579760 12 1 -0.000003805 -0.000019433 0.000007908 13 1 -0.000004012 -0.000003274 -0.000009893 14 6 0.011013062 -0.000035305 0.002613290 15 1 0.000012690 -0.000003057 0.000000867 16 1 0.000007957 0.000006464 -0.000004948 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013062 RMS 0.003258028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011328143 RMS 0.001702463 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439817 0.000132 -0.304907 2 1 0 1.803545 0.000351 -1.317541 3 6 0 1.068981 1.208009 0.253456 4 1 0 1.356498 2.129295 -0.218369 5 1 0 0.893990 1.274986 1.309870 6 6 0 1.070360 -1.207893 0.253621 7 1 0 1.358761 -2.129140 -0.217626 8 1 0 0.894421 -1.274787 1.309895 9 6 0 -1.439694 -0.000083 0.304871 10 1 0 -1.803035 0.000003 1.317665 11 6 0 -1.070161 -1.208168 -0.253690 12 1 0 -1.358096 -2.129232 0.218211 13 1 0 -0.894919 -1.275309 -1.310043 14 6 0 -1.069291 1.207899 -0.253458 15 1 0 -1.357086 2.129059 0.218425 16 1 0 -0.894153 1.274925 -1.309844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.381396 2.113304 0.000000 4 H 2.132549 2.437300 1.074269 0.000000 5 H 2.128540 3.058639 1.072902 1.810876 0.000000 6 C 1.381223 2.113283 2.415902 3.382525 2.703970 7 H 2.132601 2.437699 3.382669 4.258435 3.759964 8 H 2.128488 3.058742 2.703851 3.759904 2.549773 9 C 2.943368 3.626406 2.784884 3.553409 2.842869 10 H 3.626132 4.466736 3.292461 4.108033 2.983218 11 C 2.786145 3.294007 3.266655 4.126570 3.531100 12 H 3.554738 4.109700 4.126636 5.068992 4.225200 13 H 2.843948 2.984807 3.531048 4.225157 4.070398 14 C 2.785134 3.292967 2.197537 2.595121 2.510571 15 H 3.553712 4.108550 2.595257 2.748513 2.643489 16 H 2.842958 2.983651 2.510434 2.643236 3.171806 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.072913 1.810760 0.000000 9 C 2.786001 3.554889 2.843068 0.000000 10 H 3.293570 4.109419 2.983524 1.075996 0.000000 11 C 2.199817 2.597914 2.511736 1.381309 2.113277 12 H 2.597599 2.751594 2.644935 2.132474 2.437296 13 H 2.512352 2.646030 3.172666 2.128598 3.058749 14 C 3.266694 4.127051 3.530434 1.381358 2.113249 15 H 4.126619 5.069342 4.224542 2.132497 2.437228 16 H 3.531023 4.225662 4.069774 2.128512 3.058643 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.072893 1.810878 0.000000 14 C 2.416067 3.382650 2.704274 0.000000 15 H 3.382647 4.258291 3.760257 1.074260 0.000000 16 H 2.704106 3.760117 2.550234 1.072901 1.810927 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 1.439817 -0.000143 0.304907 2 1 0 1.803545 -0.000362 1.317541 3 6 0 1.068980 -1.208020 -0.253456 4 1 0 1.356497 -2.129306 0.218369 5 1 0 0.893990 -1.274997 -1.309870 6 6 0 1.070361 1.207882 -0.253621 7 1 0 1.358763 2.129129 0.217626 8 1 0 0.894421 1.274776 -1.309895 9 6 0 -1.439694 0.000073 -0.304871 10 1 0 -1.803035 -0.000012 -1.317665 11 6 0 -1.070161 1.208158 0.253690 12 1 0 -1.358095 2.129222 -0.218211 13 1 0 -0.894918 1.275299 1.310043 14 6 0 -1.069291 -1.207909 0.253458 15 1 0 -1.357087 -2.129069 -0.218425 16 1 0 -0.894154 -1.274935 1.309844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618446 3.6672582 2.3314074 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 227.7599561753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241705 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000130896 -0.000223094 0.000000949 2 1 -0.000007284 -0.000014280 -0.000012716 3 6 -0.011173997 0.000110319 -0.002568428 4 1 0.000040676 -0.000009181 0.000018507 5 1 0.000057277 0.000012205 0.000019892 6 6 -0.010794242 0.000135243 -0.002540206 7 1 -0.000020109 -0.000006992 -0.000056216 8 1 0.000021103 0.000006177 -0.000002970 9 6 -0.000133537 -0.000310693 -0.000005283 10 1 0.000003571 -0.000009680 -0.000000077 11 6 0.010755585 0.000219058 0.002621105 12 1 0.000012201 -0.000019424 0.000020331 13 1 0.000010677 0.000000800 -0.000003764 14 6 0.011202735 0.000092899 0.002551140 15 1 -0.000030193 -0.000001873 -0.000018859 16 1 -0.000075359 0.000018515 -0.000023406 ------------------------------------------------------------------- Cartesian Forces: Max 0.011202735 RMS 0.003257279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250315 RMS 0.001684837 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014018 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439817 0.000070 -0.304907 2 1 0 1.803545 0.000191 -1.317541 3 6 0 1.070065 1.208087 0.253824 4 1 0 1.358182 2.129289 -0.217799 5 1 0 0.895076 1.275026 1.310241 6 6 0 1.069276 -1.207815 0.253253 7 1 0 1.357077 -2.129146 -0.218196 8 1 0 0.893335 -1.274747 1.309524 9 6 0 -1.439694 -0.000145 0.304871 10 1 0 -1.803035 -0.000157 1.317665 11 6 0 -1.069077 -1.208090 -0.253322 12 1 0 -1.356412 -2.129238 0.218781 13 1 0 -0.893833 -1.275269 -1.309672 14 6 0 -1.070375 1.207977 -0.253826 15 1 0 -1.358770 2.129053 0.217855 16 1 0 -0.895239 1.274965 -1.310215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075976 0.000000 3 C 1.381377 2.113337 0.000000 4 H 2.132563 2.437383 1.074269 0.000000 5 H 2.128605 3.058718 1.072902 1.810839 0.000000 6 C 1.381242 2.113250 2.415902 3.382546 2.704084 7 H 2.132586 2.437616 3.382648 4.258435 3.760047 8 H 2.128424 3.058663 2.703738 3.759822 2.549774 9 C 2.943368 3.626406 2.785915 3.554685 2.843937 10 H 3.626132 4.466736 3.293374 4.109195 2.984283 11 C 2.785114 3.293093 3.266655 4.126857 3.531075 12 H 3.553462 4.108537 4.126349 5.068991 4.224866 13 H 2.842879 2.983741 3.531072 4.225491 4.070398 14 C 2.786165 3.293881 2.199817 2.597692 2.512727 15 H 3.554988 4.109712 2.597829 2.751659 2.646222 16 H 2.844026 2.984717 2.512590 2.645968 3.173644 6 7 8 9 10 6 C 0.000000 7 H 1.074218 0.000000 8 H 1.072913 1.810796 0.000000 9 C 2.784971 3.553614 2.842000 0.000000 10 H 3.292656 4.108257 2.982459 1.075996 0.000000 11 C 2.197538 2.595342 2.509580 1.381328 2.113244 12 H 2.595028 2.748448 2.642203 2.132459 2.437213 13 H 2.510196 2.643297 3.170829 2.128533 3.058670 14 C 3.266694 4.126764 3.530459 1.381339 2.113282 15 H 4.126906 5.069342 4.224876 2.132511 2.437311 16 H 3.530998 4.225329 4.069774 2.128577 3.058722 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.072893 1.810914 0.000000 14 C 2.416067 3.382629 2.704161 0.000000 15 H 3.382669 4.258291 3.760174 1.074260 0.000000 16 H 2.704219 3.760200 2.550234 1.072901 1.810891 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 1.439817 -0.000062 0.304907 2 1 0 1.803545 -0.000184 1.317541 3 6 0 1.070063 -1.208079 -0.253824 4 1 0 1.358179 -2.129281 0.217799 5 1 0 0.895074 -1.275017 -1.310241 6 6 0 1.069278 1.207823 -0.253253 7 1 0 1.357080 2.129154 0.218196 8 1 0 0.893337 1.274756 -1.309524 9 6 0 -1.439694 0.000158 -0.304871 10 1 0 -1.803035 0.000170 -1.317665 11 6 0 -1.069075 1.208102 0.253322 12 1 0 -1.356408 2.129250 -0.218781 13 1 0 -0.893831 1.275281 1.309672 14 6 0 -1.070377 -1.207965 0.253826 15 1 0 -1.358774 -2.129040 -0.217855 16 1 0 -0.895241 -1.274953 1.310215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618444 3.6672584 2.3314075 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 227.7599586696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241347 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 0.000130930 0.000332078 0.000001083 2 1 -0.000007353 0.000001863 -0.000012732 3 6 -0.010784263 -0.000158022 -0.002671904 4 1 -0.000018241 -0.000010382 -0.000013655 5 1 -0.000040730 -0.000003942 -0.000004675 6 6 -0.011183731 -0.000133112 -0.002436711 7 1 0.000038721 -0.000008174 -0.000024050 8 1 0.000119246 -0.000009921 0.000021724 9 6 -0.000133562 0.000244563 -0.000005318 10 1 0.000003567 0.000006469 -0.000000084 11 6 0.011145025 -0.000049249 0.002517411 12 1 -0.000046683 -0.000020635 -0.000011810 13 1 -0.000087383 -0.000015353 -0.000028361 14 6 0.010813122 -0.000175522 0.002654601 15 1 0.000028703 -0.000003060 0.000013303 16 1 0.000022632 0.000002398 0.000001179 ------------------------------------------------------------------- Cartesian Forces: Max 0.011183731 RMS 0.003257318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011178686 RMS 0.001684896 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 --- -0.04995 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03565 0.04671 0.06017 0.06104 Eigenvalues --- 0.06211 0.06345 0.06740 0.07181 0.07292 Eigenvalues --- 0.07920 0.07991 0.07997 0.08309 0.08370 Eigenvalues --- 0.08962 0.09376 0.11170 0.13942 0.15173 Eigenvalues --- 0.15474 0.16912 0.22055 0.36482 0.36485 Eigenvalues --- 0.36696 0.36697 0.36702 0.36702 0.36865 Eigenvalues --- 0.36866 0.36866 0.36868 0.44549 0.48154 Eigenvalues --- 0.48860 0.48882 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.62190 0.60987 -0.11285 -0.11284 0.11104 A12 R2 R12 R11 R3 1 0.11100 -0.09017 -0.09016 0.08971 0.08968 RFO step: Lambda0=1.877233918D-07 Lambda=-6.93077842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03286645 RMS(Int)= 0.00118575 Iteration 2 RMS(Cart)= 0.00157411 RMS(Int)= 0.00018798 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00018798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 0.00015 0.00015 2.03345 R2 2.61044 -0.00004 0.00000 0.00191 0.00191 2.61236 R3 2.61015 0.00002 0.00000 0.00339 0.00338 2.61353 R4 2.03007 -0.00001 0.00000 0.00055 0.00055 2.03062 R5 2.02749 0.00001 0.00000 0.00015 0.00015 2.02764 R6 4.15740 -0.01133 0.00000 -0.20971 -0.20971 3.94769 R7 2.02998 0.00002 0.00000 0.00062 0.00062 2.03060 R8 2.02751 0.00000 0.00000 0.00018 0.00018 2.02770 R9 4.15740 -0.01126 0.00000 -0.20475 -0.20475 3.95265 R10 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R11 2.61031 -0.00005 0.00000 0.00328 0.00327 2.61359 R12 2.61037 -0.00001 0.00000 0.00195 0.00195 2.61232 R13 2.02999 0.00002 0.00000 0.00062 0.00062 2.03061 R14 2.02747 0.00001 0.00000 0.00021 0.00021 2.02768 R15 2.03006 -0.00001 0.00000 0.00056 0.00056 2.03061 R16 2.02749 0.00001 0.00000 0.00015 0.00015 2.02764 A1 2.06123 0.00000 0.00000 0.00277 0.00270 2.06394 A2 2.06137 -0.00001 0.00000 0.00289 0.00282 2.06419 A3 2.12880 0.00000 0.00000 -0.01485 -0.01541 2.11338 A4 2.09499 0.00000 0.00000 -0.00753 -0.00777 2.08722 A5 2.09026 0.00001 0.00000 -0.00557 -0.00614 2.08413 A6 1.73908 -0.00001 0.00000 0.01943 0.01965 1.75873 A7 2.00705 0.00000 0.00000 -0.00622 -0.00650 2.00055 A8 1.73090 0.00000 0.00000 0.00778 0.00772 1.73862 A9 1.63933 -0.00001 0.00000 0.01565 0.01566 1.65499 A10 2.09535 -0.00002 0.00000 -0.00745 -0.00769 2.08766 A11 2.09028 0.00001 0.00000 -0.00620 -0.00678 2.08350 A12 1.73915 -0.00002 0.00000 0.01861 0.01882 1.75797 A13 2.00696 0.00001 0.00000 -0.00645 -0.00677 2.00019 A14 1.73118 -0.00001 0.00000 0.00855 0.00849 1.73967 A15 1.63827 0.00003 0.00000 0.01754 0.01757 1.65583 A16 2.06121 0.00001 0.00000 0.00295 0.00288 2.06409 A17 2.06117 0.00001 0.00000 0.00280 0.00273 2.06391 A18 2.12898 -0.00002 0.00000 -0.01493 -0.01550 2.11348 A19 1.73897 0.00000 0.00000 0.01867 0.01888 1.75785 A20 1.73082 0.00000 0.00000 0.00868 0.00863 1.73945 A21 1.63893 0.00001 0.00000 0.01728 0.01730 1.65623 A22 2.09501 0.00000 0.00000 -0.00729 -0.00754 2.08747 A23 2.09037 0.00000 0.00000 -0.00625 -0.00683 2.08354 A24 2.00719 0.00000 0.00000 -0.00654 -0.00686 2.00033 A25 1.73887 0.00003 0.00000 0.01954 0.01976 1.75863 A26 1.73106 -0.00002 0.00000 0.00771 0.00765 1.73871 A27 1.63918 -0.00001 0.00000 0.01571 0.01572 1.65491 A28 2.09497 0.00000 0.00000 -0.00752 -0.00776 2.08721 A29 2.09027 0.00000 0.00000 -0.00559 -0.00615 2.08412 A30 2.00715 0.00000 0.00000 -0.00626 -0.00654 2.00061 D1 -0.25118 0.00000 0.00000 -0.02656 -0.02649 -0.27767 D2 -2.92565 -0.00002 0.00000 0.02178 0.02173 -2.90392 D3 1.60863 -0.00001 0.00000 -0.00711 -0.00712 1.60151 D4 -3.11938 0.00000 0.00000 0.01154 0.01152 -3.10785 D5 0.48935 -0.00002 0.00000 0.05988 0.05974 0.54908 D6 -1.25956 0.00000 0.00000 0.03100 0.03089 -1.22867 D7 0.25157 -0.00001 0.00000 0.02607 0.02599 0.27755 D8 2.92674 -0.00002 0.00000 -0.02427 -0.02421 2.90253 D9 -1.60875 0.00001 0.00000 0.00618 0.00618 -1.60257 D10 3.11974 -0.00002 0.00000 -0.01206 -0.01205 3.10769 D11 -0.48828 -0.00002 0.00000 -0.06240 -0.06224 -0.55052 D12 1.25942 0.00001 0.00000 -0.03195 -0.03185 1.22757 D13 0.95993 0.00000 0.00000 0.00427 0.00414 0.96408 D14 3.10315 0.00000 0.00000 0.00457 0.00453 3.10769 D15 -1.15342 0.00000 0.00000 0.00271 0.00257 -1.15084 D16 3.10319 0.00000 0.00000 0.00454 0.00451 3.10770 D17 -1.03678 0.00000 0.00000 0.00484 0.00490 -1.03188 D18 0.98984 -0.00001 0.00000 0.00298 0.00294 0.99278 D19 -1.15348 0.00000 0.00000 0.00272 0.00259 -1.15089 D20 0.98974 0.00000 0.00000 0.00302 0.00297 0.99272 D21 3.01636 0.00000 0.00000 0.00117 0.00102 3.01737 D22 -0.95967 -0.00002 0.00000 -0.00258 -0.00245 -0.96212 D23 -3.10288 -0.00001 0.00000 -0.00316 -0.00312 -3.10600 D24 1.15373 -0.00001 0.00000 -0.00148 -0.00135 1.15239 D25 -3.10341 0.00001 0.00000 -0.00295 -0.00290 -3.10632 D26 1.03656 0.00001 0.00000 -0.00353 -0.00356 1.03299 D27 -0.99001 0.00001 0.00000 -0.00185 -0.00180 -0.99181 D28 1.15352 -0.00001 0.00000 -0.00139 -0.00126 1.15226 D29 -0.98969 0.00000 0.00000 -0.00197 -0.00192 -0.99161 D30 -3.01626 0.00000 0.00000 -0.00029 -0.00016 -3.01642 D31 -1.60843 0.00000 0.00000 0.00606 0.00607 -1.60236 D32 0.25122 0.00000 0.00000 0.02619 0.02611 0.27734 D33 2.92636 0.00000 0.00000 -0.02410 -0.02404 2.90232 D34 1.25958 0.00000 0.00000 -0.03202 -0.03192 1.22766 D35 3.11923 0.00000 0.00000 -0.01188 -0.01187 3.10735 D36 -0.48882 0.00000 0.00000 -0.06218 -0.06202 -0.55085 D37 1.60830 -0.00001 0.00000 -0.00702 -0.00703 1.60128 D38 -0.25155 0.00000 0.00000 -0.02646 -0.02639 -0.27794 D39 -2.92627 0.00000 0.00000 0.02201 0.02195 -2.90432 D40 -1.25971 -0.00001 0.00000 0.03104 0.03093 -1.22877 D41 -3.11956 0.00000 0.00000 0.01159 0.01157 -3.10799 D42 0.48890 0.00000 0.00000 0.06006 0.05991 0.54882 Item Value Threshold Converged? Maximum Force 0.011328 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.102838 0.001800 NO RMS Displacement 0.034339 0.001200 NO Predicted change in Energy=-3.484939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413370 0.000566 -0.309721 2 1 0 1.782064 0.001219 -1.320642 3 6 0 1.015809 1.203838 0.242646 4 1 0 1.311737 2.125420 -0.224034 5 1 0 0.855674 1.270206 1.301531 6 6 0 1.017453 -1.204104 0.242337 7 1 0 1.314418 -2.125253 -0.224514 8 1 0 0.858865 -1.270901 1.301460 9 6 0 -1.413303 0.000322 0.309735 10 1 0 -1.781747 0.000879 1.320758 11 6 0 -1.017271 -1.204343 -0.242326 12 1 0 -1.313877 -2.125405 0.224933 13 1 0 -0.859099 -1.271287 -1.301493 14 6 0 -1.016069 1.203677 -0.242645 15 1 0 -1.312233 2.125180 0.224030 16 1 0 -0.855854 1.270038 -1.301518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 C 1.382399 2.115965 0.000000 4 H 2.129008 2.436388 1.074559 0.000000 5 H 2.125828 3.056848 1.072980 1.807411 0.000000 6 C 1.383022 2.116681 2.407943 3.374884 2.696345 7 H 2.129826 2.437637 3.374945 4.250674 3.750787 8 H 2.126031 3.057124 2.696303 3.750630 2.541109 9 C 2.893754 3.587270 2.711741 3.496684 2.782899 10 H 3.587093 4.435961 3.230442 4.058288 2.927038 11 C 2.713737 3.233021 3.188722 4.063488 3.466239 12 H 3.499069 4.061549 4.063447 5.016466 4.170874 13 H 2.786636 2.931789 3.467836 4.172657 4.021861 14 C 2.711853 3.230717 2.089027 2.503724 2.427411 15 H 3.496826 4.058559 2.503797 2.661951 2.567452 16 H 2.782912 2.927265 2.427333 2.567314 3.115316 6 7 8 9 10 6 C 0.000000 7 H 1.074548 0.000000 8 H 1.073011 1.807220 0.000000 9 C 2.713625 3.499136 2.786086 0.000000 10 H 3.232723 4.061348 2.930977 1.076067 0.000000 11 C 2.091650 2.507023 2.430553 1.383051 2.116652 12 H 2.506830 2.666446 2.570971 2.129739 2.437379 13 H 2.430920 2.571637 3.118776 2.126073 3.057104 14 C 3.188703 4.063653 3.467444 1.382383 2.115943 15 H 4.063484 5.016639 4.172276 2.128986 2.436372 16 H 3.466143 4.171093 4.021458 2.125809 3.056857 11 12 13 14 15 11 C 0.000000 12 H 1.074551 0.000000 13 H 1.073002 1.807295 0.000000 14 C 2.408021 3.374923 2.696525 0.000000 15 H 3.374939 4.250585 3.750805 1.074554 0.000000 16 H 2.696387 3.750849 2.541327 1.072980 1.807443 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 1.417742 -0.000375 0.289078 2 1 0 1.801149 -0.000987 1.294511 3 6 0 1.012331 -1.203697 -0.257444 4 1 0 1.315167 -2.125242 0.204856 5 1 0 0.836771 -1.270076 -1.313880 6 6 0 1.013642 1.204246 -0.257129 7 1 0 1.317260 2.125431 0.205351 8 1 0 0.839606 1.271031 -1.313824 9 6 0 -1.417670 -0.000520 -0.289064 10 1 0 -1.800828 -0.001119 -1.294603 11 6 0 -1.013792 1.204194 0.257175 12 1 0 -1.317314 2.125219 -0.205695 13 1 0 -0.840191 1.271149 1.313921 14 6 0 -1.012248 -1.203826 0.257445 15 1 0 -1.315062 -2.125365 -0.204870 16 1 0 -0.836590 -1.270175 1.313867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956042 3.9013828 2.4277878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5968728068 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000003 -0.006561 -0.000071 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618533375 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.002940890 -0.000625941 -0.000769795 2 1 -0.000132344 -0.000032694 0.000087702 3 6 -0.006485587 0.001925016 -0.000841992 4 1 0.000512252 0.000439401 0.000268879 5 1 0.001051673 0.000285404 0.000467245 6 6 -0.006270072 -0.001301066 -0.001104483 7 1 0.000462109 -0.000407289 0.000181391 8 1 0.000874748 -0.000277703 0.000424774 9 6 -0.002945433 -0.000657179 0.000772941 10 1 0.000128812 -0.000027478 -0.000094270 11 6 0.006254839 -0.001268194 0.001140589 12 1 -0.000468451 -0.000414560 -0.000203157 13 1 -0.000853198 -0.000282333 -0.000425830 14 6 0.006498020 0.001911516 0.000833538 15 1 -0.000505495 0.000443460 -0.000268647 16 1 -0.001062763 0.000289639 -0.000468884 ------------------------------------------------------------------- Cartesian Forces: Max 0.006498020 RMS 0.002058759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003693030 RMS 0.000824744 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 --- -0.04978 0.00816 0.01447 0.01858 0.02388 Eigenvalues --- 0.02438 0.03561 0.04607 0.06028 0.06150 Eigenvalues --- 0.06265 0.06327 0.06899 0.07166 0.07303 Eigenvalues --- 0.07843 0.08000 0.08008 0.08430 0.08451 Eigenvalues --- 0.09092 0.09408 0.11327 0.14187 0.14969 Eigenvalues --- 0.15310 0.16924 0.22066 0.36483 0.36485 Eigenvalues --- 0.36696 0.36698 0.36702 0.36704 0.36865 Eigenvalues --- 0.36866 0.36868 0.36868 0.44416 0.48007 Eigenvalues --- 0.48861 0.49004 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.62194 0.61130 -0.11254 -0.11254 0.11055 A12 R2 R12 R11 R3 1 0.11051 -0.09036 -0.09035 0.08974 0.08972 RFO step: Lambda0=1.179018612D-09 Lambda=-1.61012264D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988953 RMS(Int)= 0.00036943 Iteration 2 RMS(Cart)= 0.00026796 RMS(Int)= 0.00026404 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00013 0.00000 -0.00054 -0.00054 2.03291 R2 2.61236 0.00291 0.00000 0.01184 0.01184 2.62420 R3 2.61353 0.00220 0.00000 0.01084 0.01084 2.62437 R4 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02764 0.00032 0.00000 0.00166 0.00166 2.02929 R6 3.94769 -0.00346 0.00000 -0.14523 -0.14523 3.80246 R7 2.03060 0.00040 0.00000 0.00236 0.00236 2.03296 R8 2.02770 0.00031 0.00000 0.00166 0.00166 2.02935 R9 3.95265 -0.00369 0.00000 -0.14673 -0.14673 3.80592 R10 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R11 2.61359 0.00218 0.00000 0.01079 0.01080 2.62438 R12 2.61232 0.00292 0.00000 0.01187 0.01187 2.62419 R13 2.03061 0.00040 0.00000 0.00235 0.00235 2.03296 R14 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R15 2.03061 0.00040 0.00000 0.00238 0.00238 2.03300 R16 2.02764 0.00032 0.00000 0.00166 0.00166 2.02929 A1 2.06394 -0.00009 0.00000 -0.00127 -0.00136 2.06257 A2 2.06419 -0.00015 0.00000 -0.00194 -0.00202 2.06218 A3 2.11338 0.00017 0.00000 -0.00836 -0.00904 2.10435 A4 2.08722 0.00010 0.00000 -0.00635 -0.00675 2.08047 A5 2.08413 -0.00026 0.00000 -0.00918 -0.01000 2.07413 A6 1.75873 -0.00006 0.00000 0.01937 0.01949 1.77822 A7 2.00055 -0.00027 0.00000 -0.01286 -0.01343 1.98712 A8 1.73862 0.00026 0.00000 0.01276 0.01273 1.75135 A9 1.65499 0.00067 0.00000 0.02508 0.02515 1.68014 A10 2.08766 0.00002 0.00000 -0.00705 -0.00744 2.08022 A11 2.08350 -0.00018 0.00000 -0.00860 -0.00940 2.07410 A12 1.75797 0.00009 0.00000 0.01956 0.01969 1.77766 A13 2.00019 -0.00022 0.00000 -0.01226 -0.01281 1.98739 A14 1.73967 0.00020 0.00000 0.01216 0.01215 1.75182 A15 1.65583 0.00048 0.00000 0.02443 0.02449 1.68032 A16 2.06409 -0.00014 0.00000 -0.00184 -0.00193 2.06216 A17 2.06391 -0.00008 0.00000 -0.00126 -0.00135 2.06256 A18 2.11348 0.00016 0.00000 -0.00846 -0.00913 2.10435 A19 1.75785 0.00010 0.00000 0.01966 0.01979 1.77764 A20 1.73945 0.00020 0.00000 0.01234 0.01232 1.75177 A21 1.65623 0.00046 0.00000 0.02407 0.02413 1.68036 A22 2.08747 0.00003 0.00000 -0.00687 -0.00727 2.08020 A23 2.08354 -0.00018 0.00000 -0.00863 -0.00943 2.07411 A24 2.00033 -0.00022 0.00000 -0.01239 -0.01293 1.98740 A25 1.75863 -0.00004 0.00000 0.01947 0.01959 1.77822 A26 1.73871 0.00025 0.00000 0.01268 0.01265 1.75136 A27 1.65491 0.00067 0.00000 0.02515 0.02522 1.68013 A28 2.08721 0.00010 0.00000 -0.00633 -0.00674 2.08048 A29 2.08412 -0.00026 0.00000 -0.00919 -0.01002 2.07411 A30 2.00061 -0.00027 0.00000 -0.01291 -0.01348 1.98713 D1 -0.27767 -0.00047 0.00000 -0.03338 -0.03324 -0.31091 D2 -2.90392 0.00053 0.00000 0.03127 0.03110 -2.87282 D3 1.60151 -0.00015 0.00000 -0.00762 -0.00759 1.59392 D4 -3.10785 -0.00022 0.00000 0.00896 0.00902 -3.09883 D5 0.54908 0.00078 0.00000 0.07361 0.07337 0.62245 D6 -1.22867 0.00010 0.00000 0.03472 0.03467 -1.19400 D7 0.27755 0.00041 0.00000 0.03293 0.03278 0.31034 D8 2.90253 -0.00047 0.00000 -0.03038 -0.03023 2.87230 D9 -1.60257 0.00010 0.00000 0.00802 0.00799 -1.59458 D10 3.10769 0.00018 0.00000 -0.00930 -0.00936 3.09833 D11 -0.55052 -0.00071 0.00000 -0.07261 -0.07237 -0.62289 D12 1.22757 -0.00013 0.00000 -0.03421 -0.03416 1.19341 D13 0.96408 -0.00024 0.00000 -0.00569 -0.00579 0.95829 D14 3.10769 -0.00006 0.00000 -0.00189 -0.00193 3.10576 D15 -1.15084 -0.00014 0.00000 -0.00716 -0.00730 -1.15814 D16 3.10770 -0.00007 0.00000 -0.00191 -0.00195 3.10575 D17 -1.03188 0.00011 0.00000 0.00190 0.00192 -1.02996 D18 0.99278 0.00003 0.00000 -0.00338 -0.00345 0.98932 D19 -1.15089 -0.00014 0.00000 -0.00714 -0.00727 -1.15816 D20 0.99272 0.00004 0.00000 -0.00333 -0.00340 0.98931 D21 3.01737 -0.00004 0.00000 -0.00861 -0.00877 3.00860 D22 -0.96212 0.00015 0.00000 0.00447 0.00456 -0.95756 D23 -3.10600 0.00002 0.00000 0.00128 0.00131 -3.10468 D24 1.15239 0.00010 0.00000 0.00628 0.00641 1.15879 D25 -3.10632 0.00003 0.00000 0.00156 0.00159 -3.10472 D26 1.03299 -0.00010 0.00000 -0.00162 -0.00165 1.03134 D27 -0.99181 -0.00001 0.00000 0.00337 0.00344 -0.98837 D28 1.15226 0.00011 0.00000 0.00638 0.00651 1.15877 D29 -0.99161 -0.00002 0.00000 0.00319 0.00326 -0.98835 D30 -3.01642 0.00006 0.00000 0.00818 0.00835 -3.00806 D31 -1.60236 0.00010 0.00000 0.00786 0.00783 -1.59453 D32 0.27734 0.00042 0.00000 0.03312 0.03297 0.31031 D33 2.90232 -0.00046 0.00000 -0.03016 -0.03001 2.87231 D34 1.22766 -0.00014 0.00000 -0.03429 -0.03424 1.19341 D35 3.10735 0.00019 0.00000 -0.00904 -0.00910 3.09826 D36 -0.55085 -0.00069 0.00000 -0.07232 -0.07208 -0.62293 D37 1.60128 -0.00015 0.00000 -0.00745 -0.00742 1.59386 D38 -0.27794 -0.00046 0.00000 -0.03318 -0.03304 -0.31098 D39 -2.90432 0.00054 0.00000 0.03159 0.03142 -2.87290 D40 -1.22877 0.00010 0.00000 0.03480 0.03476 -1.19401 D41 -3.10799 -0.00022 0.00000 0.00907 0.00914 -3.09885 D42 0.54882 0.00079 0.00000 0.07385 0.07360 0.62242 Item Value Threshold Converged? Maximum Force 0.003693 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.071828 0.001800 NO RMS Displacement 0.019861 0.001200 NO Predicted change in Energy=-8.690621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402452 0.000280 -0.308246 2 1 0 1.773906 0.000250 -1.317849 3 6 0 0.978295 1.206127 0.234356 4 1 0 1.287506 2.127207 -0.227579 5 1 0 0.844156 1.277083 1.297435 6 6 0 0.979458 -1.206071 0.234380 7 1 0 1.289330 -2.126672 -0.228012 8 1 0 0.845789 -1.277260 1.297535 9 6 0 -1.402460 0.000038 0.308308 10 1 0 -1.773862 -0.000010 1.317933 11 6 0 -0.979261 -1.206271 -0.234267 12 1 0 -1.288920 -2.126896 0.228222 13 1 0 -0.845622 -1.277513 -1.297421 14 6 0 -0.978527 1.205935 -0.234350 15 1 0 -1.287910 2.126983 0.227527 16 1 0 -0.844393 1.276839 -1.297434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075768 0.000000 3 C 1.388665 2.120489 0.000000 4 H 2.131557 2.439102 1.075817 0.000000 5 H 2.126060 3.055233 1.073856 1.801371 0.000000 6 C 1.388758 2.120324 2.412198 3.379206 2.704523 7 H 2.131469 2.438515 3.379064 4.253879 3.756423 8 H 2.126150 3.055105 2.704648 3.756525 2.554343 9 C 2.871875 3.568430 2.669853 3.471014 2.767038 10 H 3.568392 4.419729 3.194256 4.035546 2.912971 11 C 2.670917 3.195274 3.141862 4.031173 3.440641 12 H 3.472197 4.036829 4.031047 4.994308 4.156957 13 H 2.768584 2.914623 3.441146 4.157754 4.014298 14 C 2.669855 3.194297 2.012173 2.446159 2.381932 15 H 3.471018 4.035579 2.446162 2.615318 2.532338 16 H 2.767021 2.913003 2.381926 2.532332 3.095891 6 7 8 9 10 6 C 0.000000 7 H 1.075794 0.000000 8 H 1.073887 1.801533 0.000000 9 C 2.670899 3.472214 2.768517 0.000000 10 H 3.195221 4.036803 2.914508 1.075770 0.000000 11 C 2.014004 2.448200 2.383750 1.388765 2.120325 12 H 2.448162 2.618305 2.534224 2.131467 2.438499 13 H 2.383786 2.534310 3.097526 2.126164 3.055113 14 C 3.141844 4.031065 3.441084 1.388662 2.120482 15 H 4.031160 4.994323 4.157699 2.131559 2.439106 16 H 3.440600 4.156960 4.014225 2.126045 3.055225 11 12 13 14 15 11 C 0.000000 12 H 1.075794 0.000000 13 H 1.073887 1.801541 0.000000 14 C 2.412206 3.379064 2.704681 0.000000 15 H 3.379217 4.253879 3.756552 1.075815 0.000000 16 H 2.704506 3.756413 2.554353 1.073856 1.801377 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 1.409218 -0.000051 0.275729 2 1 0 1.803945 0.000019 1.276463 3 6 0 0.972812 -1.205956 -0.256939 4 1 0 1.292785 -2.126994 0.197691 5 1 0 0.814111 -1.276911 -1.316630 6 6 0 0.973579 1.206242 -0.256929 7 1 0 1.293921 2.126884 0.198189 8 1 0 0.815323 1.277432 -1.316703 9 6 0 -1.409215 -0.000257 -0.275728 10 1 0 -1.803888 -0.000249 -1.276485 11 6 0 -0.973767 1.206110 0.256934 12 1 0 -1.294200 2.126693 -0.198240 13 1 0 -0.815564 1.277352 1.316712 14 6 0 -0.972635 -1.206096 0.256941 15 1 0 -1.292476 -2.127185 -0.197674 16 1 0 -0.813915 -1.277000 1.316633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925600 4.0584321 2.4802954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0625513719 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000001 -0.004307 -0.000012 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619284430 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.001559753 -0.000308877 -0.000789452 2 1 -0.000039970 0.000026883 -0.000140138 3 6 -0.000466430 0.000190929 0.000616401 4 1 0.000556879 -0.000117602 -0.000008019 5 1 0.000492223 0.000177872 0.000375419 6 6 -0.000184808 0.000133337 0.000514870 7 1 0.000493789 0.000087504 -0.000012111 8 1 0.000384843 -0.000189637 0.000323316 9 6 -0.001558131 -0.000315493 0.000791693 10 1 0.000038527 0.000026361 0.000138561 11 6 0.000185395 0.000138683 -0.000508623 12 1 -0.000496310 0.000087126 0.000009591 13 1 -0.000383444 -0.000189294 -0.000323270 14 6 0.000467431 0.000189027 -0.000621279 15 1 -0.000556466 -0.000116990 0.000008589 16 1 -0.000493282 0.000180170 -0.000375547 ------------------------------------------------------------------- Cartesian Forces: Max 0.001559753 RMS 0.000474629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472113 RMS 0.000328332 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 --- -0.04946 0.00832 0.01441 0.01971 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36485 Eigenvalues --- 0.36696 0.36698 0.36702 0.36704 0.36865 Eigenvalues --- 0.36866 0.36868 0.36872 0.44353 0.47933 Eigenvalues --- 0.48861 0.48996 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 -0.62073 0.61522 -0.11231 -0.11231 0.10944 A12 R2 R12 R11 R3 1 0.10941 -0.09060 -0.09059 0.08972 0.08970 RFO step: Lambda0=2.227450162D-07 Lambda=-8.28455758D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493875 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00032 0.00032 2.03322 R2 2.62420 0.00066 0.00000 0.00070 0.00070 2.62490 R3 2.62437 0.00036 0.00000 0.00053 0.00053 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 R6 3.80246 0.00147 0.00000 0.01764 0.01764 3.82009 R7 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02935 0.00028 0.00000 0.00071 0.00071 2.03007 R9 3.80592 0.00145 0.00000 0.01404 0.01404 3.81995 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62438 0.00035 0.00000 0.00052 0.00052 2.62491 R12 2.62419 0.00066 0.00000 0.00070 0.00070 2.62489 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02929 0.00032 0.00000 0.00080 0.00080 2.03009 A1 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A2 2.06218 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10435 -0.00037 0.00000 -0.00162 -0.00162 2.10272 A4 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07700 A5 2.07413 0.00005 0.00000 0.00072 0.00072 2.07484 A6 1.77822 0.00008 0.00000 0.00021 0.00021 1.77843 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75135 0.00031 0.00000 0.00319 0.00319 1.75455 A9 1.68014 0.00028 0.00000 0.00308 0.00308 1.68322 A10 2.08022 -0.00037 0.00000 -0.00327 -0.00328 2.07694 A11 2.07410 0.00010 0.00000 0.00088 0.00087 2.07497 A12 1.77766 0.00013 0.00000 0.00083 0.00083 1.77848 A13 1.98739 -0.00004 0.00000 -0.00087 -0.00087 1.98651 A14 1.75182 0.00027 0.00000 0.00255 0.00256 1.75437 A15 1.68032 0.00017 0.00000 0.00268 0.00268 1.68300 A16 2.06216 0.00019 0.00000 0.00064 0.00064 2.06281 A17 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A18 2.10435 -0.00037 0.00000 -0.00163 -0.00163 2.10273 A19 1.77764 0.00013 0.00000 0.00084 0.00084 1.77848 A20 1.75177 0.00027 0.00000 0.00258 0.00259 1.75436 A21 1.68036 0.00017 0.00000 0.00267 0.00266 1.68303 A22 2.08020 -0.00037 0.00000 -0.00326 -0.00326 2.07694 A23 2.07411 0.00009 0.00000 0.00086 0.00086 2.07497 A24 1.98740 -0.00004 0.00000 -0.00088 -0.00089 1.98651 A25 1.77822 0.00008 0.00000 0.00020 0.00020 1.77842 A26 1.75136 0.00031 0.00000 0.00319 0.00319 1.75455 A27 1.68013 0.00028 0.00000 0.00309 0.00309 1.68322 A28 2.08048 -0.00037 0.00000 -0.00347 -0.00347 2.07700 A29 2.07411 0.00006 0.00000 0.00074 0.00074 2.07484 A30 1.98713 -0.00004 0.00000 -0.00073 -0.00074 1.98639 D1 -0.31091 -0.00035 0.00000 -0.00403 -0.00402 -0.31494 D2 -2.87282 0.00032 0.00000 0.00263 0.00263 -2.87019 D3 1.59392 -0.00008 0.00000 -0.00144 -0.00144 1.59248 D4 -3.09883 -0.00025 0.00000 -0.00204 -0.00204 -3.10087 D5 0.62245 0.00042 0.00000 0.00462 0.00461 0.62706 D6 -1.19400 0.00002 0.00000 0.00054 0.00054 -1.19345 D7 0.31034 0.00031 0.00000 0.00434 0.00434 0.31468 D8 2.87230 -0.00027 0.00000 -0.00199 -0.00199 2.87032 D9 -1.59458 0.00005 0.00000 0.00205 0.00205 -1.59253 D10 3.09833 0.00021 0.00000 0.00230 0.00229 3.10062 D11 -0.62289 -0.00038 0.00000 -0.00404 -0.00404 -0.62693 D12 1.19341 -0.00006 0.00000 0.00000 0.00000 1.19341 D13 0.95829 0.00031 0.00000 0.00106 0.00107 0.95935 D14 3.10576 0.00005 0.00000 -0.00144 -0.00144 3.10432 D15 -1.15814 0.00015 0.00000 -0.00073 -0.00073 -1.15887 D16 3.10575 0.00005 0.00000 -0.00142 -0.00143 3.10432 D17 -1.02996 -0.00021 0.00000 -0.00393 -0.00393 -1.03389 D18 0.98932 -0.00012 0.00000 -0.00322 -0.00322 0.98610 D19 -1.15816 0.00015 0.00000 -0.00071 -0.00071 -1.15887 D20 0.98931 -0.00011 0.00000 -0.00321 -0.00321 0.98610 D21 3.00860 -0.00002 0.00000 -0.00251 -0.00251 3.00609 D22 -0.95756 -0.00033 0.00000 -0.00166 -0.00166 -0.95922 D23 -3.10468 -0.00008 0.00000 0.00061 0.00061 -3.10407 D24 1.15879 -0.00014 0.00000 0.00029 0.00029 1.15909 D25 -3.10472 -0.00008 0.00000 0.00064 0.00064 -3.10408 D26 1.03134 0.00017 0.00000 0.00291 0.00291 1.03425 D27 -0.98837 0.00011 0.00000 0.00260 0.00260 -0.98577 D28 1.15877 -0.00014 0.00000 0.00031 0.00031 1.15908 D29 -0.98835 0.00011 0.00000 0.00259 0.00259 -0.98577 D30 -3.00806 0.00004 0.00000 0.00227 0.00227 -3.00579 D31 -1.59453 0.00005 0.00000 0.00202 0.00202 -1.59251 D32 0.31031 0.00032 0.00000 0.00437 0.00437 0.31468 D33 2.87231 -0.00027 0.00000 -0.00200 -0.00199 2.87032 D34 1.19341 -0.00006 0.00000 0.00000 0.00000 1.19342 D35 3.09826 0.00021 0.00000 0.00235 0.00235 3.10061 D36 -0.62293 -0.00038 0.00000 -0.00401 -0.00401 -0.62694 D37 1.59386 -0.00008 0.00000 -0.00140 -0.00140 1.59245 D38 -0.31098 -0.00035 0.00000 -0.00398 -0.00398 -0.31496 D39 -2.87290 0.00033 0.00000 0.00268 0.00268 -2.87022 D40 -1.19401 0.00002 0.00000 0.00055 0.00055 -1.19347 D41 -3.09885 -0.00025 0.00000 -0.00203 -0.00203 -3.10088 D42 0.62242 0.00042 0.00000 0.00463 0.00463 0.62705 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015548 0.001800 NO RMS Displacement 0.004939 0.001200 NO Predicted change in Energy=-4.133585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407573 0.000149 -0.307578 2 1 0 1.778156 0.000146 -1.317680 3 6 0 0.982790 1.205934 0.235617 4 1 0 1.295734 2.125484 -0.226951 5 1 0 0.851711 1.278224 1.299414 6 6 0 0.982991 -1.205714 0.235613 7 1 0 1.295934 -2.125166 -0.227138 8 1 0 0.851763 -1.278125 1.299370 9 6 0 -1.407577 -0.000094 0.307647 10 1 0 -1.778137 -0.000114 1.317758 11 6 0 -0.982781 -1.205910 -0.235481 12 1 0 -1.295540 -2.125392 0.227332 13 1 0 -0.851563 -1.278356 -1.299237 14 6 0 -0.983022 1.205738 -0.235620 15 1 0 -1.296135 2.125257 0.226893 16 1 0 -0.851958 1.277988 -1.299422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389035 2.121146 0.000000 4 H 2.129802 2.437105 1.075860 0.000000 5 H 2.127177 3.056298 1.074277 1.801331 0.000000 6 C 1.389040 2.121109 2.411648 3.377670 2.705339 7 H 2.129764 2.436959 3.377636 4.250649 3.756428 8 H 2.127250 3.056327 2.705418 3.756504 2.556349 9 C 2.881592 3.576392 2.678348 3.480196 2.778863 10 H 3.576376 4.426370 3.201296 4.043881 2.924139 11 C 2.678352 3.201327 3.146807 4.036073 3.448505 12 H 3.480068 4.043832 4.035913 4.999102 4.164691 13 H 2.778787 2.924094 3.448525 4.164950 4.023709 14 C 2.678352 3.201313 2.021506 2.457384 2.393289 15 H 3.480199 4.043892 2.457384 2.631304 2.545783 16 H 2.778868 2.924160 2.393290 2.545786 3.107481 6 7 8 9 10 6 C 0.000000 7 H 1.075854 0.000000 8 H 1.074265 1.801387 0.000000 9 C 2.678343 3.480071 2.778758 0.000000 10 H 3.201303 4.043818 2.924043 1.075936 0.000000 11 C 2.021432 2.457161 2.393018 1.389040 2.121105 12 H 2.457148 2.631023 2.545200 2.129764 2.436952 13 H 2.393037 2.545236 3.107102 2.127248 3.056322 14 C 3.146803 4.035918 3.448509 1.389034 2.121148 15 H 4.036070 4.999106 4.164936 2.129802 2.437111 16 H 3.448499 4.164695 4.023693 2.127175 3.056302 11 12 13 14 15 11 C 0.000000 12 H 1.075854 0.000000 13 H 1.074264 1.801388 0.000000 14 C 2.411648 3.377635 2.705418 0.000000 15 H 3.377670 4.250649 3.756501 1.075860 0.000000 16 H 2.705334 3.756426 2.556343 1.074277 1.801332 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 1.413860 0.000010 0.277304 2 1 0 1.806055 0.000025 1.279212 3 6 0 0.977640 -1.205806 -0.256678 4 1 0 1.300548 -2.125335 0.199033 5 1 0 0.823748 -1.278081 -1.317415 6 6 0 0.977575 1.205842 -0.256604 7 1 0 1.300286 2.125314 0.199345 8 1 0 0.823520 1.278268 -1.317296 9 6 0 -1.413856 -0.000041 -0.277307 10 1 0 -1.806029 -0.000034 -1.279225 11 6 0 -0.977623 1.205807 0.256608 12 1 0 -1.300353 2.125268 -0.199352 13 1 0 -0.823593 1.278238 1.317302 14 6 0 -0.977597 -1.205841 0.256679 15 1 0 -1.300472 -2.125382 -0.199030 16 1 0 -0.823703 -1.278106 1.317417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930420 4.0288988 2.4702877 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 231.7345272878 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000631 0.000027 Ang= -0.07 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) = -231.619320414 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322723 -0.000013289 -0.000259804 2 1 -0.000037503 0.000003542 0.000047019 3 6 -0.000060404 0.000239638 0.000144573 4 1 0.000057964 0.000096942 -0.000016404 5 1 -0.000077389 -0.000020895 -0.000029206 6 6 -0.000066486 -0.000224072 0.000127904 7 1 0.000069679 -0.000104168 -0.000002226 8 1 -0.000053752 0.000022357 -0.000021639 9 6 0.000322249 -0.000014025 0.000260518 10 1 0.000037053 0.000004365 -0.000047494 11 6 0.000066846 -0.000223747 -0.000127504 12 1 -0.000070384 -0.000104214 0.000001798 13 1 0.000055002 0.000021968 0.000021299 14 6 0.000060685 0.000239061 -0.000145010 15 1 -0.000057852 0.000097331 0.000016732 16 1 0.000077015 -0.000020797 0.000029443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322723 RMS 0.000123879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260931 RMS 0.000088024 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 --- -0.04946 0.00823 0.01452 0.01952 0.02399 Eigenvalues --- 0.02402 0.03558 0.04526 0.06034 0.06159 Eigenvalues --- 0.06169 0.06228 0.07042 0.07114 0.07294 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10467 0.11522 0.14744 0.15105 Eigenvalues --- 0.15456 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36696 0.36699 0.36702 0.36709 0.36865 Eigenvalues --- 0.36866 0.36868 0.36895 0.44385 0.47938 Eigenvalues --- 0.48861 0.48896 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62252 -0.61339 0.11339 0.11339 -0.10825 A12 R11 R3 R2 R12 1 -0.10821 -0.09083 -0.09080 0.08944 0.08943 RFO step: Lambda0=3.479031820D-10 Lambda=-4.08467695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083601 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62490 0.00026 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00025 0.00000 0.00047 0.00047 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82009 -0.00026 0.00000 -0.00148 -0.00148 3.81861 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81995 -0.00022 0.00000 -0.00131 -0.00131 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00025 0.00000 0.00047 0.00047 2.62537 R12 2.62489 0.00026 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10272 0.00013 0.00000 0.00091 0.00090 2.10363 A4 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A5 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77843 -0.00008 0.00000 -0.00087 -0.00087 1.77756 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75455 0.00001 0.00000 0.00048 0.00048 1.75503 A9 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A10 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A11 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A12 1.77848 -0.00008 0.00000 -0.00096 -0.00096 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.75437 0.00002 0.00000 0.00059 0.00059 1.75497 A15 1.68300 0.00003 0.00000 0.00012 0.00012 1.68312 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77848 -0.00008 0.00000 -0.00096 -0.00096 1.77752 A20 1.75436 0.00002 0.00000 0.00060 0.00060 1.75496 A21 1.68303 0.00003 0.00000 0.00011 0.00011 1.68313 A22 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A23 2.07497 -0.00003 0.00000 0.00006 0.00006 2.07503 A24 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77842 -0.00008 0.00000 -0.00086 -0.00086 1.77756 A26 1.75455 0.00001 0.00000 0.00048 0.00048 1.75503 A27 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68317 A28 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A29 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 -0.31494 0.00002 0.00000 -0.00011 -0.00011 -0.31505 D2 -2.87019 -0.00003 0.00000 -0.00063 -0.00063 -2.87082 D3 1.59248 0.00001 0.00000 -0.00008 -0.00008 1.59240 D4 -3.10087 -0.00008 0.00000 -0.00136 -0.00136 -3.10223 D5 0.62706 -0.00014 0.00000 -0.00187 -0.00187 0.62519 D6 -1.19345 -0.00010 0.00000 -0.00133 -0.00133 -1.19478 D7 0.31468 -0.00001 0.00000 0.00034 0.00034 0.31502 D8 2.87032 0.00002 0.00000 0.00063 0.00063 2.87094 D9 -1.59253 -0.00001 0.00000 0.00019 0.00019 -1.59234 D10 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D11 -0.62693 0.00012 0.00000 0.00187 0.00187 -0.62506 D12 1.19341 0.00009 0.00000 0.00143 0.00143 1.19484 D13 0.95935 -0.00008 0.00000 -0.00040 -0.00040 0.95895 D14 3.10432 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D15 -1.15887 -0.00004 0.00000 -0.00035 -0.00035 -1.15922 D16 3.10432 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D17 -1.03389 0.00000 0.00000 -0.00056 -0.00056 -1.03445 D18 0.98610 0.00000 0.00000 -0.00042 -0.00042 0.98568 D19 -1.15887 -0.00004 0.00000 -0.00034 -0.00035 -1.15922 D20 0.98610 0.00000 0.00000 -0.00042 -0.00042 0.98567 D21 3.00609 0.00000 0.00000 -0.00029 -0.00029 3.00580 D22 -0.95922 0.00008 0.00000 0.00011 0.00011 -0.95911 D23 -3.10407 0.00004 0.00000 0.00007 0.00007 -3.10400 D24 1.15909 0.00004 0.00000 -0.00004 -0.00004 1.15905 D25 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10401 D26 1.03425 -0.00001 0.00000 0.00003 0.00003 1.03429 D27 -0.98577 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D28 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15905 D29 -0.98577 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D30 -3.00579 -0.00001 0.00000 -0.00019 -0.00019 -3.00598 D31 -1.59251 -0.00001 0.00000 0.00018 0.00018 -1.59233 D32 0.31468 -0.00001 0.00000 0.00035 0.00035 0.31502 D33 2.87032 0.00002 0.00000 0.00063 0.00063 2.87094 D34 1.19342 0.00009 0.00000 0.00143 0.00143 1.19485 D35 3.10061 0.00009 0.00000 0.00159 0.00159 3.10220 D36 -0.62694 0.00012 0.00000 0.00187 0.00187 -0.62506 D37 1.59245 0.00001 0.00000 -0.00006 -0.00006 1.59239 D38 -0.31496 0.00002 0.00000 -0.00010 -0.00010 -0.31506 D39 -2.87022 -0.00003 0.00000 -0.00061 -0.00061 -2.87083 D40 -1.19347 -0.00009 0.00000 -0.00132 -0.00132 -1.19478 D41 -3.10088 -0.00008 0.00000 -0.00135 -0.00135 -3.10223 D42 0.62705 -0.00013 0.00000 -0.00186 -0.00186 0.62519 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003356 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.043162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406157 0.000103 -0.307667 2 1 0 1.776380 0.000061 -1.317821 3 6 0 0.982366 1.206467 0.235706 4 1 0 1.295980 2.125911 -0.226949 5 1 0 0.851034 1.278910 1.299435 6 6 0 0.982581 -1.206252 0.235849 7 1 0 1.296316 -2.125716 -0.226680 8 1 0 0.851143 -1.278559 1.299567 9 6 0 -1.406162 -0.000138 0.307735 10 1 0 -1.776377 -0.000192 1.317893 11 6 0 -0.982367 -1.206447 -0.235714 12 1 0 -1.295927 -2.125943 0.226869 13 1 0 -0.850924 -1.278789 -1.299430 14 6 0 -0.982598 1.206272 -0.235709 15 1 0 -1.296381 2.125685 0.226893 16 1 0 -0.851282 1.278676 -1.299443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121160 0.000000 4 H 2.130191 2.437217 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389287 2.121131 2.412719 3.378714 2.706391 7 H 2.130196 2.437207 3.378730 4.251628 3.757497 8 H 2.127491 3.056412 2.706358 3.757466 2.557469 9 C 2.878864 3.573655 2.676967 3.479590 2.777475 10 H 3.573648 4.423694 3.199659 4.043047 2.922281 11 C 2.676936 3.199578 3.147152 4.036775 3.448919 12 H 3.479520 4.042899 4.036788 5.000220 4.165677 13 H 2.777332 2.922075 3.448781 4.165501 4.024001 14 C 2.676970 3.199667 2.020722 2.457180 2.392520 15 H 3.479592 4.043053 2.457179 2.631788 2.545342 16 H 2.777480 2.922293 2.392522 2.545346 3.106774 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801468 0.000000 9 C 2.676933 3.479522 2.777322 0.000000 10 H 3.199570 4.042895 2.922057 1.075861 0.000000 11 C 2.020741 2.457140 2.392498 1.389287 2.121131 12 H 2.457135 2.631622 2.545320 2.130196 2.437208 13 H 2.392506 2.545333 3.106737 2.127490 3.056411 14 C 3.147152 4.036791 3.448777 1.389304 2.121160 15 H 4.036775 5.000222 4.165497 2.130191 2.437218 16 H 3.448918 4.165679 4.023997 2.127506 3.056428 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378729 2.706357 0.000000 15 H 3.378714 4.251628 3.757464 1.076002 0.000000 16 H 2.706388 3.757495 2.557465 1.074251 1.801454 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 1.412416 0.000018 0.277576 2 1 0 1.804144 0.000066 1.279587 3 6 0 0.977218 -1.206369 -0.256652 4 1 0 1.300733 -2.125797 0.199166 5 1 0 0.823188 -1.278793 -1.317333 6 6 0 0.977211 1.206350 -0.256725 7 1 0 1.300676 2.125830 0.199021 8 1 0 0.823061 1.278676 -1.317389 9 6 0 -1.412414 0.000020 -0.277578 10 1 0 -1.804134 0.000069 -1.279592 11 6 0 -0.977210 1.206351 0.256727 12 1 0 -1.300669 2.125833 -0.199022 13 1 0 -0.823069 1.278675 1.317392 14 6 0 -0.977221 -1.206367 0.256653 15 1 0 -1.300736 -2.125796 -0.199165 16 1 0 -0.823193 -1.278789 1.317335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895910 4.0334798 2.4711683 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 231.7452094439 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\Optimizing chair and boat repeat\part d\chair_derivative_HF321G_opt_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000057 0.000009 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) = -231.619322326 A.U. after 8 cycles NFock= 8 Conv=0.75D-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 0.000022064 -0.000002438 -0.000017708 2 1 -0.000004843 0.000001897 -0.000000521 3 6 -0.000038924 -0.000047969 -0.000008853 4 1 0.000017412 -0.000014924 0.000003680 5 1 -0.000008065 -0.000026008 -0.000007372 6 6 -0.000029731 0.000050920 -0.000010597 7 1 0.000020683 0.000015483 0.000004809 8 1 -0.000005437 0.000023128 -0.000003612 9 6 -0.000022435 -0.000003148 0.000017827 10 1 0.000004724 0.000001968 0.000000370 11 6 0.000029733 0.000051280 0.000010699 12 1 -0.000020947 0.000015500 -0.000004867 13 1 0.000005841 0.000023018 0.000003688 14 6 0.000039286 -0.000047873 0.000008670 15 1 -0.000017429 -0.000014891 -0.000003615 16 1 0.000008068 -0.000025942 0.000007401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051280 RMS 0.000021374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071796 RMS 0.000020543 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 --- -0.04939 0.00774 0.01161 0.02119 0.02401 Eigenvalues --- 0.02499 0.03557 0.04529 0.05172 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07317 Eigenvalues --- 0.07738 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10266 0.11517 0.14752 0.15111 Eigenvalues --- 0.16407 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36696 0.36699 0.36702 0.36759 0.36865 Eigenvalues --- 0.36866 0.36868 0.36889 0.44376 0.47936 Eigenvalues --- 0.48861 0.49772 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62420 0.61195 -0.11159 -0.11158 0.11034 A12 R11 R3 R2 R12 1 0.11030 0.09047 0.09044 -0.08990 -0.08988 RFO step: Lambda0=1.840645525D-09 Lambda=-3.41315217D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040990 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81861 -0.00003 0.00000 -0.00029 -0.00029 3.81833 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81865 -0.00001 0.00000 -0.00047 -0.00047 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A10 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A15 1.68312 -0.00001 0.00000 -0.00002 -0.00002 1.68310 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A20 1.75496 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68313 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A22 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75503 0.00001 0.00000 0.00028 0.00028 1.75530 A27 1.68317 -0.00001 0.00000 -0.00012 -0.00012 1.68305 A28 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A29 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98659 D1 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31542 D2 -2.87082 0.00000 0.00000 -0.00026 -0.00026 -2.87108 D3 1.59240 0.00000 0.00000 -0.00008 -0.00008 1.59232 D4 -3.10223 -0.00001 0.00000 -0.00049 -0.00049 -3.10271 D5 0.62519 0.00000 0.00000 -0.00039 -0.00039 0.62480 D6 -1.19478 0.00001 0.00000 -0.00020 -0.00020 -1.19498 D7 0.31502 0.00001 0.00000 0.00055 0.00055 0.31557 D8 2.87094 0.00000 0.00000 0.00033 0.00033 2.87127 D9 -1.59234 -0.00001 0.00000 0.00022 0.00022 -1.59212 D10 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D11 -0.62506 0.00000 0.00000 0.00045 0.00045 -0.62462 D12 1.19484 -0.00001 0.00000 0.00034 0.00034 1.19518 D13 0.95895 0.00003 0.00000 0.00044 0.00044 0.95939 D14 3.10384 0.00001 0.00000 0.00042 0.00042 3.10427 D15 -1.15922 0.00002 0.00000 0.00061 0.00061 -1.15861 D16 3.10384 0.00001 0.00000 0.00042 0.00042 3.10427 D17 -1.03445 -0.00001 0.00000 0.00040 0.00040 -1.03404 D18 0.98568 0.00001 0.00000 0.00059 0.00059 0.98627 D19 -1.15922 0.00002 0.00000 0.00061 0.00061 -1.15861 D20 0.98567 0.00001 0.00000 0.00059 0.00059 0.98627 D21 3.00580 0.00002 0.00000 0.00078 0.00078 3.00657 D22 -0.95911 -0.00003 0.00000 -0.00071 -0.00071 -0.95982 D23 -3.10400 -0.00001 0.00000 -0.00074 -0.00074 -3.10474 D24 1.15905 -0.00002 0.00000 -0.00092 -0.00092 1.15813 D25 -3.10401 -0.00001 0.00000 -0.00074 -0.00074 -3.10474 D26 1.03429 0.00001 0.00000 -0.00076 -0.00076 1.03353 D27 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D28 1.15905 -0.00002 0.00000 -0.00092 -0.00092 1.15813 D29 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98679 D30 -3.00598 -0.00002 0.00000 -0.00112 -0.00112 -3.00710 D31 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59212 D32 0.31502 0.00001 0.00000 0.00055 0.00055 0.31557 D33 2.87094 0.00000 0.00000 0.00033 0.00033 2.87127 D34 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19518 D35 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D36 -0.62506 0.00000 0.00000 0.00045 0.00045 -0.62461 D37 1.59239 0.00001 0.00000 -0.00007 -0.00007 1.59232 D38 -0.31506 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D39 -2.87083 0.00000 0.00000 -0.00025 -0.00025 -2.87108 D40 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19498 D41 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 D42 0.62519 0.00000 0.00000 -0.00038 -0.00038 0.62480 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000410 0.001200 YES Predicted change in Energy=-1.697426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.179 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8899 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8143 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5558 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4382 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0083 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8905 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8446 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5521 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4359 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1777 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8444 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5518 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4364 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0084 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8904 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8163 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5557 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4383 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0064 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8899 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8143 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4857 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2377 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7446 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8208 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4558 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0494 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4929 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2343 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7431 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8134 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4594 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9439 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8372 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4183 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8372 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2695 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.475 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4183 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.475 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2195 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9531 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8463 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4084 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8464 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2603 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4849 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4084 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4848 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2301 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2338 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0494 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.493 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4598 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.743 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8134 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2372 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0514 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4862 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4561 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7447 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406157 0.000103 -0.307667 2 1 0 1.776380 0.000061 -1.317821 3 6 0 0.982366 1.206467 0.235706 4 1 0 1.295980 2.125911 -0.226949 5 1 0 0.851034 1.278910 1.299435 6 6 0 0.982581 -1.206252 0.235849 7 1 0 1.296316 -2.125716 -0.226680 8 1 0 0.851143 -1.278559 1.299567 9 6 0 -1.406162 -0.000138 0.307735 10 1 0 -1.776377 -0.000192 1.317893 11 6 0 -0.982367 -1.206447 -0.235714 12 1 0 -1.295927 -2.125943 0.226869 13 1 0 -0.850924 -1.278789 -1.299430 14 6 0 -0.982598 1.206272 -0.235709 15 1 0 -1.296381 2.125685 0.226893 16 1 0 -0.851282 1.278676 -1.299443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121160 0.000000 4 H 2.130191 2.437217 1.076002 0.000000 5 H 2.127506 3.056428 1.074251 1.801454 0.000000 6 C 1.389287 2.121131 2.412719 3.378714 2.706391 7 H 2.130196 2.437207 3.378730 4.251628 3.757497 8 H 2.127491 3.056412 2.706358 3.757466 2.557469 9 C 2.878864 3.573655 2.676967 3.479590 2.777475 10 H 3.573648 4.423694 3.199659 4.043047 2.922281 11 C 2.676936 3.199578 3.147152 4.036775 3.448919 12 H 3.479520 4.042899 4.036788 5.000220 4.165677 13 H 2.777332 2.922075 3.448781 4.165501 4.024001 14 C 2.676970 3.199667 2.020722 2.457180 2.392520 15 H 3.479592 4.043053 2.457179 2.631788 2.545342 16 H 2.777480 2.922293 2.392522 2.545346 3.106774 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801468 0.000000 9 C 2.676933 3.479522 2.777322 0.000000 10 H 3.199570 4.042895 2.922057 1.075861 0.000000 11 C 2.020741 2.457140 2.392498 1.389287 2.121131 12 H 2.457135 2.631622 2.545320 2.130196 2.437208 13 H 2.392506 2.545333 3.106737 2.127490 3.056411 14 C 3.147152 4.036791 3.448777 1.389304 2.121160 15 H 4.036775 5.000222 4.165497 2.130191 2.437218 16 H 3.448918 4.165679 4.023997 2.127506 3.056428 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378729 2.706357 0.000000 15 H 3.378714 4.251628 3.757464 1.076002 0.000000 16 H 2.706388 3.757495 2.557465 1.074251 1.801454 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 1.412416 0.000018 0.277576 2 1 0 1.804144 0.000066 1.279587 3 6 0 0.977218 -1.206369 -0.256652 4 1 0 1.300733 -2.125797 0.199166 5 1 0 0.823188 -1.278793 -1.317333 6 6 0 0.977211 1.206350 -0.256725 7 1 0 1.300676 2.125830 0.199021 8 1 0 0.823061 1.278676 -1.317389 9 6 0 -1.412414 0.000020 -0.277578 10 1 0 -1.804134 0.000069 -1.279592 11 6 0 -0.977210 1.206351 0.256727 12 1 0 -1.300669 2.125833 -0.199022 13 1 0 -0.823069 1.278675 1.317392 14 6 0 -0.977221 -1.206367 0.256653 15 1 0 -1.300736 -2.125796 -0.199165 16 1 0 -0.823193 -1.278789 1.317335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895910 4.0334798 2.4711683 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303582 0.407693 0.438471 -0.044487 -0.049698 0.438494 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042395 5.372914 0.387630 0.397061 -0.112721 4 H -0.044487 -0.002380 0.387630 0.471789 -0.024087 0.003382 5 H -0.049698 0.002274 0.397061 -0.024087 0.474377 0.000558 6 C 0.438494 -0.042400 -0.112721 0.003382 0.000558 5.372949 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055775 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055775 0.000218 -0.018448 0.000187 0.000460 0.093314 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055771 0.000219 0.093363 -0.010548 -0.020979 -0.018448 15 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055775 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055775 0.000218 0.093314 -0.010548 7 H 0.471777 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474369 -0.006377 0.000397 -0.020979 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407693 0.438494 -0.044485 10 H -0.000016 0.000397 0.407693 0.468774 -0.042400 -0.002379 11 C -0.010548 -0.020979 0.438494 -0.042400 5.372949 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471777 13 H -0.000563 0.000958 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049698 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055771 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093363 -0.010548 -0.020979 4 H -0.000011 -0.010548 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049698 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474369 0.000558 -0.000042 0.001850 14 C 0.000558 5.372914 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024087 16 H 0.001850 0.397061 -0.024087 0.474377 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433382 4 H 0.218414 5 H 0.223824 6 C -0.433386 7 H 0.218421 8 H 0.223829 9 C -0.225049 10 H 0.207327 11 C -0.433386 12 H 0.218421 13 H 0.223829 14 C -0.433382 15 H 0.218415 16 H 0.223824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017721 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0013 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0005 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6968 YYYY= -308.3051 ZZZZ= -86.4890 XXXY= 0.0001 XXXZ= 13.2318 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452094439D+02 E-N=-1.001830414090D+03 KE= 2.312257283939D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RHF|3-21G|C6H10|KL1713|13-Oct-2015| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||chair_derivative_HF321G_opt_ts||0,1|C,1.4061565359,0.00010347 92,-0.3076666294|H,1.77637956,0.0000610231,-1.3178212249|C,0.982365964 2,1.2064672091,0.2357064527|H,1.2959804074,2.1259111716,-0.2269486122| H,0.8510338207,1.2789098046,1.2994354106|C,0.9825812146,-1.2062517755, 0.2358486487|H,1.2963161509,-2.1257163421,-0.2266803945|H,0.8511430142 ,-1.278559096,1.2995670425|C,-1.4061622415,-0.0001384928,0.3077353858| H,-1.7763767278,-0.0001922888,1.3178932997|C,-0.9823673996,-1.20644656 93,-0.2357141726|H,-1.2959274461,-2.1259432542,0.226869377|H,-0.850924 1217,-1.2787887202,-1.2994296408|C,-0.9825981156,1.2062719425,-0.23570 91071|H,-1.2963808773,2.1256850116,0.2268928709|H,-0.8512817383,1.2786 758973,-1.2994427065||Version=EM64W-G09RevD.01|State=1-A|HF=-231.61932 23|RMSD=7.537e-009|RMSF=2.137e-005|Dipole=-0.0000008,-0.0000568,-0.000 0002|Quadrupole=-4.0864244,2.4723388,1.6140856,-0.0006486,-1.3844792,- 0.0001551|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:42:38 2015.