Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8168. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=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=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44017 -0.0018 0.30478 H -1.80382 -0.00266 1.31745 C -1.06891 -1.20868 -0.25439 H -1.3554 -2.13068 0.21659 H -0.89217 -1.27454 -1.31059 C -1.0708 1.20715 -0.25295 H -0.89659 1.27508 -1.30944 H -1.36011 2.12761 0.21938 C 1.43998 0.00091 -0.30491 H 1.80262 0.00085 -1.31795 C 1.07146 -1.20679 0.25439 H 1.35995 -2.12817 -0.21665 H 0.89607 -1.27315 1.31078 C 1.06834 1.20905 0.25309 H 0.89471 1.27647 1.30971 H 1.3554 2.13017 -0.21934 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.15D+00. The following ModRedundant input section has been read: B 6 14 D B 3 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) 1.381 estimate D2E/DX2 ! ! R3 R(1,6) 1.3817 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.1982 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.381 estimate D2E/DX2 ! ! R12 R(9,14) 1.3817 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1152 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0963 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9625 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0575 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7707 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6233 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0145 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.1379 estimate D2E/DX2 ! ! A9 A(5,3,11) 93.8679 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7547 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0154 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.6704 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9882 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.935 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.2135 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1118 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0942 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9599 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.5966 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.1568 estimate D2E/DX2 ! ! A21 A(3,11,13) 93.9343 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0534 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.7671 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9972 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.6729 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.9732 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.1799 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7487 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0167 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9898 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.3791 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.7407 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.1334 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.6923 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.9461 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.1798 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.5883 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.4379 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.1819 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 28.0956 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.7539 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.1341 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -55.085 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.8861 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.002 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.8927 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.3062 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.8057 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 65.9947 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.8064 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.9183 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.929 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.1624 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.7214 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.1589 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.7497 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.6335 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.7295 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.6381 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.4782 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.0832 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.4332 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.7296 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.1962 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7126 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -27.991 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.1161 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.609 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4653 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.166 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.109 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.7474 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 -1.440174 -0.001803 0.304778 2 1 0 -1.803818 -0.002663 1.317451 3 6 0 -1.068906 -1.208682 -0.254385 4 1 0 -1.355398 -2.130685 0.216588 5 1 0 -0.892174 -1.274536 -1.310588 6 6 0 -1.070801 1.207154 -0.252955 7 1 0 -0.896590 1.275084 -1.309444 8 1 0 -1.360108 2.127614 0.219381 9 6 0 1.439978 0.000907 -0.304911 10 1 0 1.802622 0.000852 -1.317945 11 6 0 1.071456 -1.206790 0.254387 12 1 0 1.359954 -2.128165 -0.216649 13 1 0 0.896070 -1.273154 1.310784 14 6 0 1.068336 1.209051 0.253094 15 1 0 0.894709 1.276474 1.309709 16 1 0 1.355397 2.130167 -0.219342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.380963 2.113113 0.000000 4 H 2.132393 2.437511 1.074236 0.000000 5 H 2.128276 3.058651 1.072909 1.811031 0.000000 6 C 1.381695 2.113562 2.415836 3.382696 2.703568 7 H 2.128765 3.058803 2.704059 3.760125 2.549624 8 H 2.132633 2.437359 3.382325 4.258303 3.759573 9 C 2.943978 3.626884 2.785706 3.553839 2.842020 10 H 3.626151 4.466737 3.292385 4.107472 2.981374 11 C 2.786183 3.293513 2.200000 2.597042 2.511887 12 H 3.554437 4.108610 2.597352 2.749697 2.645273 13 H 2.843663 2.983888 2.512975 2.646079 3.173234 14 C 2.785940 3.293990 3.266614 4.126700 3.529434 15 H 2.845270 2.986352 3.532446 4.226893 4.070204 16 H 3.554605 4.109906 4.126303 5.068856 4.223078 6 7 8 9 10 6 C 0.000000 7 H 1.072909 0.000000 8 H 1.074266 1.810790 0.000000 9 C 2.785991 2.844674 3.555032 0.000000 10 H 3.293316 2.984876 4.109665 1.075987 0.000000 11 C 3.267076 3.532488 4.126982 1.380998 2.113110 12 H 4.127256 4.227091 5.069568 2.132403 2.437524 13 H 3.530692 4.070964 4.224539 2.128271 3.058619 14 C 2.198180 2.511339 2.596581 1.381702 2.113548 15 H 2.511962 3.173124 2.645270 2.128706 3.058772 16 H 2.596058 2.644037 2.750718 2.132657 2.437401 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.072911 1.810879 0.000000 14 C 2.415843 3.382707 2.703651 0.000000 15 H 2.703987 3.760025 2.549629 1.072906 0.000000 16 H 3.382355 4.258335 3.759636 1.074269 1.810807 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 1.440174 -0.001803 -0.304778 2 1 0 1.803818 -0.002663 -1.317451 3 6 0 1.068906 -1.208682 0.254385 4 1 0 1.355398 -2.130685 -0.216588 5 1 0 0.892174 -1.274536 1.310588 6 6 0 1.070801 1.207154 0.252955 7 1 0 0.896590 1.275084 1.309444 8 1 0 1.360108 2.127614 -0.219381 9 6 0 -1.439978 0.000907 0.304911 10 1 0 -1.802622 0.000852 1.317945 11 6 0 -1.071456 -1.206790 -0.254387 12 1 0 -1.359954 -2.128165 0.216649 13 1 0 -0.896070 -1.273154 -1.310784 14 6 0 -1.068336 1.209051 -0.253094 15 1 0 -0.894709 1.276474 -1.309709 16 1 0 -1.355397 2.130167 0.219342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620714 3.6659218 2.3310386 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 227.7466402205 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) = -231.615224339 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -- -11.17053 -11.16986 -11.16962 -11.16936 -11.15287 Alpha occ. eigenvalues -- -11.15286 -1.08963 -1.03943 -0.94012 -0.87940 Alpha occ. eigenvalues -- -0.75813 -0.74722 -0.65314 -0.63689 -0.60336 Alpha occ. eigenvalues -- -0.57881 -0.52961 -0.51241 -0.50424 -0.49625 Alpha occ. eigenvalues -- -0.47975 -0.30262 -0.30073 Alpha virt. eigenvalues -- 0.15828 0.16884 0.28180 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31975 0.32721 0.32983 0.37700 0.38173 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41748 0.53950 0.53996 Alpha virt. eigenvalues -- 0.58236 0.58624 0.87541 0.88085 0.88577 Alpha virt. eigenvalues -- 0.93210 0.98200 0.99641 1.06234 1.07158 Alpha virt. eigenvalues -- 1.07223 1.08354 1.11654 1.13232 1.18332 Alpha virt. eigenvalues -- 1.24314 1.30011 1.30324 1.31634 1.33878 Alpha virt. eigenvalues -- 1.34738 1.38113 1.40397 1.41095 1.43300 Alpha virt. eigenvalues -- 1.46204 1.51053 1.60783 1.64811 1.65632 Alpha virt. eigenvalues -- 1.75794 1.86391 1.97288 2.23420 2.26208 Alpha virt. eigenvalues -- 2.66308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272916 0.405896 0.441858 -0.046098 -0.051695 0.440727 2 H 0.405896 0.464191 -0.040904 -0.002136 0.002196 -0.040878 3 C 0.441858 -0.040904 5.304438 0.389732 0.397169 -0.106062 4 H -0.046098 -0.002136 0.389732 0.470804 -0.023598 0.003063 5 H -0.051695 0.002196 0.397169 -0.023598 0.469658 0.000587 6 C 0.440727 -0.040878 -0.106062 0.003063 0.000587 5.304400 7 H -0.051644 0.002194 0.000593 -0.000016 0.001813 0.397073 8 H -0.046092 -0.002140 0.003068 -0.000058 -0.000016 0.389684 9 C -0.038547 0.000026 -0.036393 0.000513 -0.003777 -0.036419 10 H 0.000026 0.000003 0.000127 -0.000007 0.000269 0.000137 11 C -0.036321 0.000126 0.095601 -0.006556 -0.011879 -0.016857 12 H 0.000512 -0.000007 -0.006558 -0.000048 -0.000247 0.000123 13 H -0.003756 0.000267 -0.011836 -0.000246 0.000525 0.000323 14 C -0.036421 0.000137 -0.016877 0.000124 0.000324 0.097159 15 H -0.003739 0.000264 0.000323 -0.000005 0.000002 -0.011909 16 H 0.000516 -0.000007 0.000124 0.000000 -0.000005 -0.006644 7 8 9 10 11 12 1 C -0.051644 -0.046092 -0.038547 0.000026 -0.036321 0.000512 2 H 0.002194 -0.002140 0.000026 0.000003 0.000126 -0.000007 3 C 0.000593 0.003068 -0.036393 0.000127 0.095601 -0.006558 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006556 -0.000048 5 H 0.001813 -0.000016 -0.003777 0.000269 -0.011879 -0.000247 6 C 0.397073 0.389684 -0.036419 0.000137 -0.016857 0.000123 7 H 0.469783 -0.023627 -0.003749 0.000266 0.000322 -0.000005 8 H -0.023627 0.471008 0.000516 -0.000007 0.000124 0.000000 9 C -0.003749 0.000516 5.272958 0.405894 0.441860 -0.046100 10 H 0.000266 -0.000007 0.405894 0.464257 -0.040920 -0.002139 11 C 0.000322 0.000124 0.441860 -0.040920 5.304461 0.389718 12 H -0.000005 0.000000 -0.046100 -0.002139 0.389718 0.470885 13 H 0.000002 -0.000005 -0.051686 0.002197 0.397138 -0.023624 14 C -0.011938 -0.006624 0.440758 -0.040892 -0.106086 0.003065 15 H 0.000526 -0.000247 -0.051648 0.002195 0.000588 -0.000016 16 H -0.000248 -0.000047 -0.046091 -0.002140 0.003069 -0.000058 13 14 15 16 1 C -0.003756 -0.036421 -0.003739 0.000516 2 H 0.000267 0.000137 0.000264 -0.000007 3 C -0.011836 -0.016877 0.000323 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000525 0.000324 0.000002 -0.000005 6 C 0.000323 0.097159 -0.011909 -0.006644 7 H 0.000002 -0.011938 0.000526 -0.000248 8 H -0.000005 -0.006624 -0.000247 -0.000047 9 C -0.051686 0.440758 -0.051648 -0.046091 10 H 0.002197 -0.040892 0.002195 -0.002140 11 C 0.397138 -0.106086 0.000588 0.003069 12 H -0.023624 0.003065 -0.000016 -0.000058 13 H 0.469693 0.000579 0.001815 -0.000016 14 C 0.000579 5.304465 0.397064 0.389678 15 H 0.001815 0.397064 0.469783 -0.023625 16 H -0.000016 0.389678 -0.023625 0.471024 Mulliken charges: 1 1 C -0.248138 2 H 0.210772 3 C -0.414403 4 H 0.214534 5 H 0.218676 6 C -0.414508 7 H 0.218656 8 H 0.214464 9 C -0.248115 10 H 0.210736 11 C -0.414389 12 H 0.214500 13 H 0.218631 14 C -0.414516 15 H 0.218629 16 H 0.214471 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037366 3 C 0.018807 6 C 0.018612 9 C -0.037379 11 C 0.018742 14 C 0.018584 Electronic spatial extent (au): = 594.4808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0013 Z= -0.0001 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9801 YY= -35.6215 ZZ= -36.6093 XY= 0.0104 XZ= -1.9054 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2432 YY= 3.1155 ZZ= 2.1277 XY= 0.0104 XZ= -1.9054 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0080 YYY= -0.0238 ZZZ= -0.0001 XYY= -0.0006 XXY= 0.0090 XXZ= -0.0097 XZZ= -0.0040 YZZ= 0.0030 YYZ= -0.0004 XYZ= 0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.6740 YYYY= -307.7274 ZZZZ= -87.0942 XXXY= 0.0761 XXXZ= -13.5583 YYYX= 0.0261 YYYZ= 0.0169 ZZZX= -2.5964 ZZZY= 0.0047 XXYY= -116.3750 XXZZ= -78.7178 YYZZ= -68.7619 XXYZ= 0.0071 YYXZ= -4.1290 ZZXY= 0.0042 N-N= 2.277466402205D+02 E-N=-9.937666374867D+02 KE= 2.311165686456D+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 -0.000026666 0.000025240 -0.000012690 2 1 0.000002061 -0.000006940 0.000000086 3 6 0.010744806 0.000002907 0.002570758 4 1 -0.000018949 -0.000003315 -0.000001924 5 1 -0.000022450 -0.000026901 0.000013278 6 6 0.011207864 -0.000015252 0.002659202 7 1 -0.000024545 -0.000004851 -0.000016169 8 1 0.000006989 0.000005986 -0.000002458 9 6 -0.000012533 0.000030299 0.000018474 10 1 0.000019780 -0.000006603 0.000005594 11 6 -0.010643630 0.000012253 -0.002559311 12 1 -0.000019431 0.000010268 -0.000021747 13 1 -0.000047129 -0.000007700 -0.000012157 14 6 -0.011172650 -0.000018210 -0.002669535 15 1 -0.000003253 0.000002020 0.000018554 16 1 0.000009738 0.000000799 0.000010045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207864 RMS 0.003248556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011441033 RMS 0.001694943 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071903 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439544 -0.001834 0.304867 2 1 0 -1.803233 -0.002742 1.317523 3 6 0 -1.067709 -1.208642 -0.254096 4 1 0 -1.353922 -2.130687 0.216965 5 1 0 -0.890929 -1.274515 -1.310289 6 6 0 -1.070688 1.207193 -0.253034 7 1 0 -0.896431 1.275104 -1.309517 8 1 0 -1.360316 2.127611 0.219188 9 6 0 1.439348 0.000875 -0.305000 10 1 0 1.802037 0.000772 -1.318018 11 6 0 1.070259 -1.206753 0.254098 12 1 0 1.358478 -2.128170 -0.217026 13 1 0 0.894825 -1.273136 1.310486 14 6 0 1.068223 1.209090 0.253173 15 1 0 0.894550 1.276494 1.309781 16 1 0 1.355605 2.130164 -0.219149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.380973 2.113096 0.000000 4 H 2.132386 2.437470 1.074236 0.000000 5 H 2.128244 3.058611 1.072909 1.811049 0.000000 6 C 1.381685 2.113578 2.415837 3.382685 2.703512 7 H 2.128798 3.058843 2.704116 3.760167 2.549625 8 H 2.132640 2.437400 3.382336 4.258303 3.759532 9 C 2.942782 3.625869 2.784036 3.552233 2.840320 10 H 3.625136 4.465877 3.290905 4.106016 2.979679 11 C 2.784514 3.292031 2.197537 2.594549 2.509613 12 H 3.552831 4.107153 2.594858 2.746901 2.642685 13 H 2.841964 2.982192 2.510700 2.643491 3.171338 14 C 2.785302 3.293423 3.265724 4.125797 3.528595 15 H 2.844639 2.985722 3.531582 4.225961 4.069441 16 H 3.554275 4.109611 4.125687 5.068193 4.222480 6 7 8 9 10 6 C 0.000000 7 H 1.072909 0.000000 8 H 1.074266 1.810772 0.000000 9 C 2.785352 2.844043 3.554701 0.000000 10 H 3.292749 2.984246 4.109370 1.075987 0.000000 11 C 3.266186 3.531625 4.126365 1.381007 2.113093 12 H 4.126353 4.226159 5.068905 2.132395 2.437482 13 H 3.529854 4.070202 4.223940 2.128239 3.058579 14 C 2.197997 2.511220 2.596659 1.381693 2.113565 15 H 2.511843 3.173064 2.645414 2.128738 3.058812 16 H 2.596136 2.644181 2.751068 2.132664 2.437442 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.072911 1.810898 0.000000 14 C 2.415843 3.382697 2.703594 0.000000 15 H 2.704044 3.760067 2.549630 1.072906 0.000000 16 H 3.382366 4.258335 3.759594 1.074269 1.810788 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 1.439544 -0.001854 -0.304867 2 1 0 1.803233 -0.002764 -1.317523 3 6 0 1.067701 -1.208659 0.254096 4 1 0 1.353907 -2.130706 -0.216965 5 1 0 0.890921 -1.274531 1.310289 6 6 0 1.070696 1.207176 0.253034 7 1 0 0.896439 1.275088 1.309517 8 1 0 1.360330 2.127592 -0.219188 9 6 0 -1.439348 0.000874 0.305000 10 1 0 -1.802037 0.000774 1.318018 11 6 0 -1.070267 -1.206756 -0.254098 12 1 0 -1.358492 -2.128171 0.217026 13 1 0 -0.894834 -1.273140 -1.310486 14 6 0 -1.068215 1.209087 -0.253173 15 1 0 -0.894541 1.276490 -1.309781 16 1 0 -1.355591 2.130163 0.219149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621364 3.6693541 2.3324084 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 227.7860426931 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000003 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) = -231.615279343 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 -0.000159974 0.000302729 -0.000018430 2 1 0.000004828 0.000001144 0.000001712 3 6 0.010933937 -0.000125093 0.002508533 4 1 -0.000061854 -0.000004544 -0.000021657 5 1 -0.000105834 -0.000039074 -0.000005264 6 6 0.011007831 -0.000155645 0.002700454 7 1 -0.000009839 -0.000008952 -0.000010040 8 1 0.000023015 0.000005981 0.000009990 9 6 0.000120406 0.000308133 0.000024256 10 1 0.000016980 0.000001486 0.000003970 11 6 -0.010832384 -0.000116026 -0.002496896 12 1 0.000023421 0.000009155 -0.000002032 13 1 0.000036085 -0.000019688 0.000006248 14 6 -0.010972330 -0.000158244 -0.002710887 15 1 -0.000017941 -0.000002131 0.000012441 16 1 -0.000006348 0.000000767 -0.000002399 ------------------------------------------------------------------- Cartesian Forces: Max 0.011007831 RMS 0.003246638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011278797 RMS 0.001677138 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071899 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 -1.439545 -0.001771 0.304866 2 1 0 -1.803233 -0.002582 1.317523 3 6 0 -1.068793 -1.208720 -0.254465 4 1 0 -1.355606 -2.130682 0.216394 5 1 0 -0.892015 -1.274556 -1.310661 6 6 0 -1.069604 1.207115 -0.252666 7 1 0 -0.895345 1.275065 -1.309147 8 1 0 -1.358631 2.127619 0.219757 9 6 0 1.439349 0.000937 -0.304999 10 1 0 1.802037 0.000931 -1.318017 11 6 0 1.071343 -1.206829 0.254467 12 1 0 1.360163 -2.128162 -0.216455 13 1 0 0.895910 -1.273174 1.310857 14 6 0 1.067139 1.209010 0.252806 15 1 0 0.893464 1.276453 1.309411 16 1 0 1.353920 2.130168 -0.219719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075985 0.000000 3 C 1.380954 2.113130 0.000000 4 H 2.132401 2.437553 1.074236 0.000000 5 H 2.128308 3.058690 1.072909 1.811012 0.000000 6 C 1.381704 2.113546 2.415837 3.382707 2.703624 7 H 2.128733 3.058764 2.704002 3.760083 2.549623 8 H 2.132626 2.437317 3.382314 4.258303 3.759614 9 C 2.942782 3.625869 2.785067 3.553508 2.841389 10 H 3.625136 4.465877 3.291818 4.107177 2.980744 11 C 2.785545 3.292945 2.199817 2.597120 2.511769 12 H 3.554106 4.108315 2.597430 2.750048 2.645417 13 H 2.843032 2.983257 2.512856 2.646223 3.173174 14 C 2.784271 3.292509 3.265723 4.126083 3.528570 15 H 2.843571 2.984656 3.531607 4.226295 4.069442 16 H 3.552999 4.108449 4.125400 5.068192 4.222147 6 7 8 9 10 6 C 0.000000 7 H 1.072909 0.000000 8 H 1.074266 1.810809 0.000000 9 C 2.784321 2.842975 3.553426 0.000000 10 H 3.291835 2.983181 4.108209 1.075987 0.000000 11 C 3.266185 3.531649 4.126078 1.380989 2.113127 12 H 4.126639 4.226493 5.068904 2.132410 2.437565 13 H 3.529828 4.070201 4.223606 2.128304 3.058658 14 C 2.195717 2.509064 2.594088 1.381711 2.113532 15 H 2.509687 3.171228 2.642681 2.128673 3.058732 16 H 2.593565 2.641448 2.747923 2.132650 2.437359 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.072911 1.810861 0.000000 14 C 2.415844 3.382719 2.703707 0.000000 15 H 2.703930 3.759983 2.549629 1.072906 0.000000 16 H 3.382344 4.258335 3.759677 1.074269 1.810825 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 1.439545 -0.001771 -0.304866 2 1 0 1.803233 -0.002584 -1.317523 3 6 0 1.068785 -1.208717 0.254465 4 1 0 1.355592 -2.130681 -0.216394 5 1 0 0.892006 -1.274551 1.310661 6 6 0 1.069611 1.207119 0.252666 7 1 0 0.895353 1.275069 1.309147 8 1 0 1.358645 2.127620 -0.219757 9 6 0 -1.439349 0.000957 0.304999 10 1 0 -1.802037 0.000952 1.318017 11 6 0 -1.071351 -1.206812 -0.254467 12 1 0 -1.360177 -2.128143 0.216455 13 1 0 -0.895919 -1.273158 -1.310857 14 6 0 -1.067131 1.209027 -0.252806 15 1 0 -0.893456 1.276469 -1.309411 16 1 0 -1.353906 2.130187 0.219719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621373 3.6693526 2.3324089 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 227.7860565731 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 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) = -231.615281350 A.U. after 8 cycles NFock= 8 Conv=0.95D-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 -0.000159205 -0.000252694 -0.000018676 2 1 0.000004731 -0.000015015 0.000001654 3 6 0.010544325 0.000142949 0.002612037 4 1 -0.000002921 -0.000003306 0.000010512 5 1 -0.000007826 -0.000022880 0.000019435 6 6 0.011397875 0.000113232 0.002597040 7 1 -0.000108172 0.000007161 -0.000034698 8 1 -0.000036066 0.000007145 -0.000022251 9 6 0.000120587 -0.000247425 0.000024440 10 1 0.000017112 -0.000014693 0.000004026 11 6 -0.010443430 0.000152776 -0.002600668 12 1 -0.000035465 0.000010238 -0.000034187 13 1 -0.000061789 -0.000003683 -0.000018293 14 6 -0.011362889 0.000109948 -0.002607218 15 1 0.000080213 0.000014205 0.000036998 16 1 0.000052920 0.000002041 0.000029849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011397875 RMS 0.003248951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011362961 RMS 0.001677485 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 --- -0.04997 0.00791 0.01525 0.01792 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06019 0.06104 Eigenvalues --- 0.06216 0.06347 0.06740 0.07185 0.07291 Eigenvalues --- 0.07919 0.07992 0.07995 0.08310 0.08373 Eigenvalues --- 0.08962 0.09377 0.11171 0.13945 0.15170 Eigenvalues --- 0.15472 0.16911 0.22055 0.36484 0.36484 Eigenvalues --- 0.36696 0.36696 0.36697 0.36700 0.36865 Eigenvalues --- 0.36865 0.36865 0.36866 0.44544 0.48148 Eigenvalues --- 0.48859 0.48881 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.62282 -0.60878 0.11281 0.11277 -0.11101 A25 R11 R2 R12 R3 1 -0.11101 0.09002 0.09001 -0.08996 -0.08994 RFO step: Lambda0=4.093143578D-06 Lambda=-6.87084892D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.03281434 RMS(Int)= 0.00136508 Iteration 2 RMS(Cart)= 0.00183249 RMS(Int)= 0.00018956 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00018956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00013 0.00013 2.03345 R2 2.60964 0.00000 0.00000 0.00246 0.00247 2.61211 R3 2.61102 0.00001 0.00000 0.00290 0.00289 2.61392 R4 2.03001 0.00001 0.00000 0.00058 0.00058 2.03060 R5 2.02750 -0.00002 0.00000 0.00012 0.00012 2.02762 R6 4.15740 -0.01104 0.00000 -0.21271 -0.21270 3.94469 R7 2.02750 0.00001 0.00000 0.00020 0.00020 2.02771 R8 2.03007 0.00000 0.00000 0.00058 0.00058 2.03065 R9 4.15396 -0.01144 0.00000 -0.20157 -0.20157 3.95238 R10 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R11 2.60971 -0.00001 0.00000 0.00245 0.00245 2.61216 R12 2.61104 -0.00002 0.00000 0.00286 0.00286 2.61390 R13 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R14 2.02751 0.00000 0.00000 0.00014 0.00014 2.02765 R15 2.02750 0.00002 0.00000 0.00022 0.00022 2.02771 R16 2.03007 0.00000 0.00000 0.00058 0.00058 2.03065 A1 2.06150 0.00000 0.00000 0.00273 0.00267 2.06417 A2 2.06117 0.00000 0.00000 0.00291 0.00284 2.06401 A3 2.12865 0.00000 0.00000 -0.01487 -0.01544 2.11320 A4 2.09540 0.00001 0.00000 -0.00768 -0.00794 2.08746 A5 2.09039 0.00001 0.00000 -0.00575 -0.00635 2.08404 A6 1.73875 -0.00006 0.00000 0.02012 0.02034 1.75909 A7 2.00738 -0.00001 0.00000 -0.00650 -0.00679 2.00059 A8 1.73028 0.00005 0.00000 0.00789 0.00784 1.73812 A9 1.63830 0.00002 0.00000 0.01638 0.01639 1.65470 A10 2.09011 -0.00001 0.00000 -0.00615 -0.00671 2.08341 A11 2.09466 0.00000 0.00000 -0.00723 -0.00747 2.08720 A12 1.73958 0.00005 0.00000 0.01817 0.01838 1.75795 A13 2.00692 0.00000 0.00000 -0.00645 -0.00676 2.00017 A14 1.63947 0.00002 0.00000 0.01701 0.01703 1.65651 A15 1.73160 -0.00004 0.00000 0.00869 0.00863 1.74023 A16 2.06144 0.00000 0.00000 0.00273 0.00267 2.06411 A17 2.06113 0.00001 0.00000 0.00291 0.00284 2.06398 A18 2.12860 0.00000 0.00000 -0.01486 -0.01544 2.11317 A19 1.73829 0.00000 0.00000 0.02036 0.02059 1.75888 A20 1.73061 0.00001 0.00000 0.00765 0.00760 1.73821 A21 1.63946 -0.00004 0.00000 0.01586 0.01587 1.65533 A22 2.09533 0.00000 0.00000 -0.00765 -0.00791 2.08742 A23 2.09033 0.00001 0.00000 -0.00576 -0.00635 2.08398 A24 2.00708 0.00001 0.00000 -0.00634 -0.00663 2.00045 A25 1.73962 0.00004 0.00000 0.01811 0.01832 1.75794 A26 1.64014 -0.00002 0.00000 0.01674 0.01676 1.65690 A27 1.73102 0.00000 0.00000 0.00892 0.00886 1.73987 A28 2.09001 0.00000 0.00000 -0.00610 -0.00666 2.08335 A29 2.09469 -0.00001 0.00000 -0.00722 -0.00746 2.08722 A30 2.00695 0.00000 0.00000 -0.00645 -0.00676 2.00019 D1 0.25096 0.00000 0.00000 0.02721 0.02713 0.27809 D2 2.92763 -0.00001 0.00000 -0.02292 -0.02286 2.90477 D3 -1.60803 -0.00002 0.00000 0.00720 0.00721 -1.60082 D4 3.11877 -0.00001 0.00000 -0.01103 -0.01102 3.10775 D5 -0.48775 -0.00001 0.00000 -0.06116 -0.06101 -0.54876 D6 1.25977 -0.00003 0.00000 -0.03103 -0.03093 1.22884 D7 -2.92497 0.00001 0.00000 0.02360 0.02354 -2.90143 D8 -0.25199 -0.00002 0.00000 -0.02579 -0.02572 -0.27770 D9 1.60888 -0.00004 0.00000 -0.00596 -0.00597 1.60291 D10 0.49036 0.00002 0.00000 0.06186 0.06170 0.55207 D11 -3.11984 -0.00001 0.00000 0.01246 0.01245 -3.10739 D12 -1.25898 -0.00003 0.00000 0.03230 0.03220 -1.22678 D13 -0.96142 0.00001 0.00000 -0.00377 -0.00365 -0.96507 D14 -3.10470 0.00001 0.00000 -0.00414 -0.00411 -3.10881 D15 1.15195 0.00001 0.00000 -0.00222 -0.00208 1.14987 D16 -3.10481 0.00001 0.00000 -0.00411 -0.00408 -3.10889 D17 1.03509 0.00000 0.00000 -0.00447 -0.00453 1.03055 D18 -0.99145 0.00001 0.00000 -0.00255 -0.00250 -0.99395 D19 1.15182 0.00001 0.00000 -0.00215 -0.00201 1.14981 D20 -0.99146 0.00001 0.00000 -0.00252 -0.00247 -0.99393 D21 -3.01799 0.00001 0.00000 -0.00060 -0.00044 -3.01843 D22 0.95869 0.00001 0.00000 0.00286 0.00272 0.96141 D23 -1.15475 0.00000 0.00000 0.00178 0.00165 -1.15310 D24 3.10182 0.00001 0.00000 0.00343 0.00338 3.10520 D25 -1.15469 0.00000 0.00000 0.00177 0.00164 -1.15305 D26 3.01505 0.00000 0.00000 0.00069 0.00057 3.01562 D27 0.98844 0.00000 0.00000 0.00233 0.00229 0.99073 D28 3.10196 0.00000 0.00000 0.00338 0.00333 3.10530 D29 0.98852 0.00000 0.00000 0.00230 0.00226 0.99078 D30 -1.03809 0.00000 0.00000 0.00395 0.00398 -1.03411 D31 -1.60715 -0.00003 0.00000 0.00699 0.00700 -1.60016 D32 0.25191 -0.00002 0.00000 0.02688 0.02679 0.27870 D33 2.92743 0.00002 0.00000 -0.02266 -0.02260 2.90483 D34 1.26006 -0.00003 0.00000 -0.03112 -0.03102 1.22904 D35 3.11912 -0.00002 0.00000 -0.01124 -0.01122 3.10790 D36 -0.48854 0.00002 0.00000 -0.06077 -0.06062 -0.54916 D37 1.60773 0.00001 0.00000 -0.00559 -0.00560 1.60213 D38 -2.92533 0.00001 0.00000 0.02363 0.02357 -2.90176 D39 -0.25247 -0.00001 0.00000 -0.02565 -0.02558 -0.27804 D40 -1.25953 0.00001 0.00000 0.03254 0.03244 -1.22709 D41 0.49059 0.00001 0.00000 0.06176 0.06161 0.55220 D42 -3.11973 -0.00001 0.00000 0.01248 0.01246 -3.10727 Item Value Threshold Converged? Maximum Force 0.011441 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.104162 0.001800 NO RMS Displacement 0.034283 0.001200 NO Predicted change in Energy=-3.459519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413211 -0.002107 0.309720 2 1 0 -1.781902 -0.003320 1.320641 3 6 0 -1.013808 -1.204514 -0.242874 4 1 0 -1.308457 -2.126791 0.223208 5 1 0 -0.852876 -1.270104 -1.301679 6 6 0 -1.018537 1.203367 -0.241984 7 1 0 -0.861006 1.270879 -1.301225 8 1 0 -1.316885 2.123793 0.225470 9 6 0 1.413161 0.000686 -0.309798 10 1 0 1.781159 0.000278 -1.320976 11 6 0 1.016336 -1.202580 0.242850 12 1 0 1.312862 -2.124224 -0.223323 13 1 0 0.856201 -1.268587 1.301764 14 6 0 1.016178 1.205295 0.242115 15 1 0 0.858939 1.272368 1.301431 16 1 0 1.312400 2.126383 -0.225389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076056 0.000000 3 C 1.382269 2.115990 0.000000 4 H 2.129024 2.436727 1.074545 0.000000 5 H 2.125653 3.056860 1.072972 1.807415 0.000000 6 C 1.383225 2.116747 2.407886 3.374968 2.696007 7 H 2.126162 3.057092 2.696484 3.750770 2.540995 8 H 2.129748 2.437263 3.374734 4.250594 3.750470 9 C 2.893474 3.587028 2.710565 3.495348 2.780945 10 H 3.586527 4.435488 3.228880 4.056434 2.924445 11 C 2.710776 3.229549 2.087442 2.501842 2.425712 12 H 3.495568 4.057047 2.501928 2.659081 2.565696 13 H 2.781790 2.925892 2.426303 2.566231 3.114299 14 C 2.713728 3.233144 3.187983 4.062891 3.464716 15 H 2.787551 2.932880 3.467997 4.173063 4.021274 16 H 3.499396 4.062087 4.062810 5.015937 4.169286 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.074574 1.807232 0.000000 9 C 2.713705 2.787141 3.499607 0.000000 10 H 3.232637 2.931868 4.061858 1.076060 0.000000 11 C 3.188158 3.467936 4.063124 1.382295 2.115981 12 H 4.063082 4.173045 5.016238 2.129033 2.436730 13 H 3.465307 4.021597 4.170007 2.125650 3.056850 14 C 2.091511 2.431053 2.507409 1.383215 2.116722 15 H 2.431420 3.119620 2.572319 2.126122 3.057077 16 H 2.507091 2.571577 2.667663 2.129757 2.437287 11 12 13 14 15 11 C 0.000000 12 H 1.074558 0.000000 13 H 1.072985 1.807359 0.000000 14 C 2.407875 3.374960 2.696023 0.000000 15 H 2.696430 3.750702 2.540957 1.073020 0.000000 16 H 3.374744 4.250608 3.750484 1.074575 1.807248 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 1.417624 -0.001651 -0.288974 2 1 0 1.801090 -0.002730 -1.294384 3 6 0 1.010579 -1.204201 0.257703 4 1 0 1.312345 -2.126373 -0.204014 5 1 0 0.834171 -1.269854 1.314036 6 6 0 1.014492 1.203682 0.256890 7 1 0 0.841432 1.271131 1.313709 8 1 0 1.319341 2.124215 -0.206138 9 6 0 -1.417524 0.000163 0.289058 10 1 0 -1.800301 -0.000380 1.294735 11 6 0 -1.012229 -1.202962 -0.257719 12 1 0 -1.315237 -2.124712 0.204056 13 1 0 -0.836571 -1.268905 -1.314173 14 6 0 -1.012911 1.204913 -0.256974 15 1 0 -0.840188 1.272049 -1.313871 16 1 0 -1.316270 2.125895 0.206141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958943 3.9031906 2.4285798 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 230.6183903379 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000004 0.006586 -0.000169 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) = -231.618548331 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.002935864 0.000936299 0.000767806 2 1 0.000129252 0.000010419 -0.000090174 3 6 0.006543820 -0.002064797 0.000772613 4 1 -0.000563829 -0.000441204 -0.000275816 5 1 -0.001125803 -0.000303887 -0.000487363 6 6 0.006119409 0.001157423 0.001207389 7 1 -0.000809556 0.000275825 -0.000412551 8 1 -0.000422230 0.000414739 -0.000195416 9 6 0.002909185 0.000927095 -0.000772117 10 1 -0.000111891 0.000010849 0.000096520 11 6 -0.006482030 -0.002056701 -0.000760326 12 1 0.000546222 -0.000433252 0.000265802 13 1 0.001087843 -0.000293311 0.000478055 14 6 -0.006110663 0.001166265 -0.001204622 15 1 0.000791993 0.000281134 0.000409525 16 1 0.000434142 0.000413104 0.000200676 ------------------------------------------------------------------- Cartesian Forces: Max 0.006543820 RMS 0.002050195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710057 RMS 0.000825419 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 --- -0.04981 0.00816 0.01448 0.01861 0.02388 Eigenvalues --- 0.02438 0.03562 0.04606 0.06028 0.06151 Eigenvalues --- 0.06265 0.06330 0.06901 0.07164 0.07305 Eigenvalues --- 0.07841 0.07997 0.08010 0.08431 0.08455 Eigenvalues --- 0.09093 0.09410 0.11328 0.14191 0.14965 Eigenvalues --- 0.15307 0.16923 0.22067 0.36484 0.36484 Eigenvalues --- 0.36696 0.36696 0.36698 0.36702 0.36865 Eigenvalues --- 0.36865 0.36866 0.36867 0.44412 0.48001 Eigenvalues --- 0.48859 0.49006 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 -0.62059 0.61245 -0.11284 -0.11278 0.11019 A25 R11 R2 R12 R3 1 0.11017 -0.09052 -0.09051 0.08975 0.08973 RFO step: Lambda0=6.622878843D-09 Lambda=-1.57984531D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01964523 RMS(Int)= 0.00036270 Iteration 2 RMS(Cart)= 0.00026271 RMS(Int)= 0.00025975 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025975 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 2.61211 0.00308 0.00000 0.01215 0.01215 2.62426 R3 2.61392 0.00206 0.00000 0.01046 0.01046 2.62438 R4 2.03060 0.00041 0.00000 0.00241 0.00241 2.03300 R5 2.02762 0.00033 0.00000 0.00169 0.00169 2.02931 R6 3.94469 -0.00333 0.00000 -0.14205 -0.14206 3.80264 R7 2.02771 0.00031 0.00000 0.00164 0.00164 2.02935 R8 2.03065 0.00039 0.00000 0.00231 0.00231 2.03296 R9 3.95238 -0.00371 0.00000 -0.14639 -0.14638 3.80600 R10 2.03346 -0.00013 0.00000 -0.00054 -0.00054 2.03292 R11 2.61216 0.00306 0.00000 0.01211 0.01211 2.62427 R12 2.61390 0.00205 0.00000 0.01048 0.01048 2.62438 R13 2.03062 0.00041 0.00000 0.00238 0.00238 2.03300 R14 2.02765 0.00033 0.00000 0.00167 0.00167 2.02932 R15 2.02771 0.00031 0.00000 0.00164 0.00164 2.02935 R16 2.03065 0.00039 0.00000 0.00231 0.00231 2.03296 A1 2.06417 -0.00011 0.00000 -0.00152 -0.00160 2.06256 A2 2.06401 -0.00013 0.00000 -0.00176 -0.00184 2.06217 A3 2.11320 0.00017 0.00000 -0.00819 -0.00885 2.10435 A4 2.08746 0.00010 0.00000 -0.00659 -0.00701 2.08045 A5 2.08404 -0.00028 0.00000 -0.00922 -0.01004 2.07400 A6 1.75909 -0.00010 0.00000 0.01896 0.01907 1.77817 A7 2.00059 -0.00028 0.00000 -0.01297 -0.01356 1.98703 A8 1.73812 0.00030 0.00000 0.01346 0.01344 1.75156 A9 1.65470 0.00073 0.00000 0.02566 0.02573 1.68043 A10 2.08341 -0.00017 0.00000 -0.00843 -0.00921 2.07420 A11 2.08720 0.00003 0.00000 -0.00664 -0.00702 2.08018 A12 1.75795 0.00014 0.00000 0.01965 0.01977 1.77772 A13 2.00017 -0.00022 0.00000 -0.01222 -0.01273 1.98744 A14 1.65651 0.00042 0.00000 0.02357 0.02363 1.68013 A15 1.74023 0.00016 0.00000 0.01151 0.01149 1.75172 A16 2.06411 -0.00010 0.00000 -0.00149 -0.00157 2.06254 A17 2.06398 -0.00012 0.00000 -0.00173 -0.00181 2.06216 A18 2.11317 0.00017 0.00000 -0.00818 -0.00884 2.10433 A19 1.75888 -0.00007 0.00000 0.01919 0.01930 1.77817 A20 1.73821 0.00028 0.00000 0.01329 0.01327 1.75148 A21 1.65533 0.00070 0.00000 0.02505 0.02512 1.68045 A22 2.08742 0.00010 0.00000 -0.00653 -0.00695 2.08047 A23 2.08398 -0.00028 0.00000 -0.00918 -0.01000 2.07399 A24 2.00045 -0.00027 0.00000 -0.01283 -0.01341 1.98705 A25 1.75794 0.00014 0.00000 0.01964 0.01976 1.77770 A26 1.65690 0.00040 0.00000 0.02322 0.02328 1.68018 A27 1.73987 0.00019 0.00000 0.01182 0.01179 1.75166 A28 2.08335 -0.00017 0.00000 -0.00839 -0.00916 2.07419 A29 2.08722 0.00003 0.00000 -0.00664 -0.00702 2.08020 A30 2.00019 -0.00022 0.00000 -0.01224 -0.01275 1.98744 D1 0.27809 0.00049 0.00000 0.03329 0.03314 0.31122 D2 2.90477 -0.00057 0.00000 -0.03228 -0.03211 2.87266 D3 -1.60082 0.00015 0.00000 0.00704 0.00700 -1.59382 D4 3.10775 0.00025 0.00000 -0.00858 -0.00866 3.09909 D5 -0.54876 -0.00081 0.00000 -0.07415 -0.07390 -0.62266 D6 1.22884 -0.00009 0.00000 -0.03483 -0.03479 1.19405 D7 -2.90143 0.00043 0.00000 0.02919 0.02904 -2.87239 D8 -0.27770 -0.00040 0.00000 -0.03262 -0.03248 -0.31019 D9 1.60291 -0.00010 0.00000 -0.00830 -0.00827 1.59464 D10 0.55207 0.00067 0.00000 0.07101 0.07078 0.62285 D11 -3.10739 -0.00016 0.00000 0.00921 0.00926 -3.09813 D12 -1.22678 0.00014 0.00000 0.03353 0.03348 -1.19331 D13 -0.96507 0.00026 0.00000 0.00650 0.00660 -0.95847 D14 -3.10881 0.00008 0.00000 0.00280 0.00284 -3.10597 D15 1.14987 0.00015 0.00000 0.00792 0.00804 1.15792 D16 -3.10889 0.00008 0.00000 0.00288 0.00292 -3.10597 D17 1.03055 -0.00010 0.00000 -0.00082 -0.00084 1.02972 D18 -0.99395 -0.00003 0.00000 0.00429 0.00436 -0.98959 D19 1.14981 0.00015 0.00000 0.00798 0.00811 1.15792 D20 -0.99393 -0.00003 0.00000 0.00429 0.00435 -0.98957 D21 -3.01843 0.00004 0.00000 0.00940 0.00955 -3.00888 D22 0.96141 -0.00015 0.00000 -0.00394 -0.00403 0.95738 D23 -1.15310 -0.00011 0.00000 -0.00579 -0.00592 -1.15902 D24 3.10520 -0.00001 0.00000 -0.00068 -0.00071 3.10449 D25 -1.15305 -0.00011 0.00000 -0.00583 -0.00596 -1.15902 D26 3.01562 -0.00007 0.00000 -0.00768 -0.00785 3.00777 D27 0.99073 0.00003 0.00000 -0.00257 -0.00264 0.98809 D28 3.10530 -0.00001 0.00000 -0.00077 -0.00080 3.10449 D29 0.99078 0.00002 0.00000 -0.00262 -0.00269 0.98809 D30 -1.03411 0.00012 0.00000 0.00248 0.00252 -1.03159 D31 -1.60016 0.00014 0.00000 0.00658 0.00655 -1.59361 D32 0.27870 0.00048 0.00000 0.03280 0.03265 0.31135 D33 2.90483 -0.00056 0.00000 -0.03216 -0.03199 2.87284 D34 1.22904 -0.00009 0.00000 -0.03498 -0.03494 1.19410 D35 3.10790 0.00024 0.00000 -0.00877 -0.00885 3.09906 D36 -0.54916 -0.00079 0.00000 -0.07373 -0.07348 -0.62264 D37 1.60213 -0.00007 0.00000 -0.00772 -0.00769 1.59444 D38 -2.90176 0.00043 0.00000 0.02936 0.02921 -2.87255 D39 -0.27804 -0.00040 0.00000 -0.03240 -0.03227 -0.31031 D40 -1.22709 0.00016 0.00000 0.03380 0.03375 -1.19334 D41 0.55220 0.00067 0.00000 0.07088 0.07065 0.62285 D42 -3.10727 -0.00016 0.00000 0.00912 0.00917 -3.09809 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.071746 0.001800 NO RMS Displacement 0.019617 0.001200 NO Predicted change in Energy=-8.514699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402456 -0.001575 0.308280 2 1 0 -1.773884 -0.002022 1.317894 3 6 0 -0.977170 -1.206991 -0.234483 4 1 0 -1.285749 -2.128413 0.227196 5 1 0 -0.843174 -1.277615 -1.297615 6 6 0 -0.980570 1.205242 -0.234177 7 1 0 -0.846882 1.276795 -1.297305 8 1 0 -1.291173 2.125471 0.228470 9 6 0 1.402546 0.001294 -0.308299 10 1 0 1.773788 0.001654 -1.317985 11 6 0 0.979705 -1.205010 0.234412 12 1 0 1.290077 -2.125793 -0.227338 13 1 0 0.845880 -1.275945 1.297546 14 6 0 0.978242 1.207212 0.234270 15 1 0 0.844458 1.278404 1.297411 16 1 0 1.286917 2.128115 -0.228323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075769 0.000000 3 C 1.388701 2.120514 0.000000 4 H 2.131581 2.439147 1.075820 0.000000 5 H 2.126023 3.055200 1.073867 1.801326 0.000000 6 C 1.388760 2.120320 2.412236 3.379239 2.704507 7 H 2.126217 3.055155 2.704766 3.756614 2.554413 8 H 2.131450 2.438459 3.379087 4.253888 3.756413 9 C 2.871971 3.568504 2.669916 3.471216 2.767239 10 H 3.568372 4.419712 3.194146 4.035535 2.912978 11 C 2.669907 3.194270 2.012269 2.446428 2.382282 12 H 3.471156 4.035592 2.446356 2.615624 2.532916 13 H 2.767251 2.913152 2.382305 2.533021 3.096411 14 C 2.671023 3.195416 3.141933 4.031390 3.440726 15 H 2.768637 2.914726 3.441253 4.158071 4.014412 16 H 3.472211 4.036926 4.031013 4.994411 4.156883 6 7 8 9 10 6 C 0.000000 7 H 1.073887 0.000000 8 H 1.075796 1.801565 0.000000 9 C 2.670998 2.768567 3.472229 0.000000 10 H 3.195271 2.914503 4.036845 1.075773 0.000000 11 C 3.141905 3.441211 4.031008 1.388704 2.120505 12 H 4.031338 4.158008 4.994383 2.131596 2.439163 13 H 3.440695 4.014371 4.156868 2.126018 3.055204 14 C 2.014049 2.383620 2.448159 1.388760 2.120321 15 H 2.383662 3.097287 2.533985 2.126212 3.055167 16 H 2.448107 2.533884 2.618247 2.131463 2.438492 11 12 13 14 15 11 C 0.000000 12 H 1.075819 0.000000 13 H 1.073868 1.801339 0.000000 14 C 2.412222 3.379237 2.704467 0.000000 15 H 2.704737 3.756594 2.554350 1.073888 0.000000 16 H 3.379086 4.253910 3.756383 1.075796 1.801567 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 1.409260 0.000055 -0.275742 2 1 0 1.803952 0.000087 -1.276490 3 6 0 0.972950 -1.205883 0.257020 4 1 0 1.293219 -2.126922 -0.197406 5 1 0 0.814472 -1.276707 1.316765 6 6 0 0.973509 1.206353 0.256821 7 1 0 0.815170 1.277706 1.316572 8 1 0 1.293649 2.126966 -0.198503 9 6 0 -1.409261 -0.000410 0.275760 10 1 0 -1.803770 -0.000528 1.276584 11 6 0 -0.972550 -1.206192 -0.257036 12 1 0 -1.292438 -2.127359 0.197397 13 1 0 -0.814075 -1.276927 -1.316788 14 6 0 -0.973939 1.206029 -0.256831 15 1 0 -0.815672 1.277422 -1.316590 16 1 0 -1.294323 2.126550 0.198507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924591 4.0581665 2.4801798 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 232.0582502476 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000008 0.004267 -0.000411 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) = -231.619285456 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 -0.001536585 0.000321813 0.000782411 2 1 0.000038866 -0.000025720 0.000139223 3 6 0.000470248 -0.000180755 -0.000613557 4 1 -0.000542698 0.000118466 0.000019921 5 1 -0.000464511 -0.000179609 -0.000367873 6 6 0.000168175 -0.000150845 -0.000508689 7 1 -0.000397982 0.000183943 -0.000322073 8 1 -0.000496666 -0.000087377 0.000004262 9 6 0.001526072 0.000319283 -0.000787263 10 1 -0.000032384 -0.000024341 -0.000134774 11 6 -0.000471674 -0.000182967 0.000613169 12 1 0.000546352 0.000120363 -0.000018119 13 1 0.000466561 -0.000180795 0.000366956 14 6 -0.000170585 -0.000149242 0.000508915 15 1 0.000397365 0.000185039 0.000321707 16 1 0.000499447 -0.000087254 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536585 RMS 0.000468704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001472252 RMS 0.000323884 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 --- -0.04949 0.00832 0.01440 0.01974 0.02401 Eigenvalues --- 0.02482 0.03553 0.04526 0.06023 0.06160 Eigenvalues --- 0.06218 0.06404 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08554 Eigenvalues --- 0.09243 0.09592 0.11507 0.14512 0.14758 Eigenvalues --- 0.15117 0.16981 0.22075 0.36484 0.36484 Eigenvalues --- 0.36696 0.36696 0.36698 0.36702 0.36865 Eigenvalues --- 0.36865 0.36866 0.36870 0.44350 0.47929 Eigenvalues --- 0.48859 0.48997 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 -0.61826 0.61741 -0.11280 -0.11273 0.10892 A25 R11 R2 R12 R3 1 0.10889 -0.09082 -0.09081 0.08968 0.08967 RFO step: Lambda0=4.325454195D-07 Lambda=-8.07394637D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488750 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62426 0.00065 0.00000 0.00062 0.00062 2.62489 R3 2.62438 0.00033 0.00000 0.00054 0.00054 2.62492 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03309 R5 2.02931 0.00032 0.00000 0.00078 0.00078 2.03010 R6 3.80264 0.00141 0.00000 0.01782 0.01782 3.82046 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80600 0.00147 0.00000 0.01350 0.01350 3.81950 R10 2.03292 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62427 0.00065 0.00000 0.00062 0.00062 2.62489 R12 2.62438 0.00033 0.00000 0.00054 0.00054 2.62492 R13 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R14 2.02932 0.00032 0.00000 0.00078 0.00078 2.03010 R15 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R16 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 A1 2.06256 0.00013 0.00000 0.00033 0.00033 2.06289 A2 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A3 2.10435 -0.00037 0.00000 -0.00162 -0.00162 2.10273 A4 2.08045 -0.00037 0.00000 -0.00345 -0.00345 2.07700 A5 2.07400 0.00006 0.00000 0.00087 0.00087 2.07487 A6 1.77817 0.00009 0.00000 0.00017 0.00017 1.77834 A7 1.98703 -0.00003 0.00000 -0.00062 -0.00063 1.98639 A8 1.75156 0.00029 0.00000 0.00306 0.00307 1.75463 A9 1.68043 0.00026 0.00000 0.00278 0.00278 1.68320 A10 2.07420 0.00009 0.00000 0.00076 0.00075 2.07495 A11 2.08018 -0.00037 0.00000 -0.00324 -0.00324 2.07693 A12 1.77772 0.00012 0.00000 0.00083 0.00083 1.77855 A13 1.98744 -0.00004 0.00000 -0.00091 -0.00092 1.98651 A14 1.68013 0.00018 0.00000 0.00288 0.00288 1.68302 A15 1.75172 0.00028 0.00000 0.00260 0.00260 1.75432 A16 2.06254 0.00014 0.00000 0.00035 0.00035 2.06289 A17 2.06216 0.00019 0.00000 0.00064 0.00064 2.06281 A18 2.10433 -0.00037 0.00000 -0.00161 -0.00161 2.10272 A19 1.77817 0.00008 0.00000 0.00015 0.00015 1.77832 A20 1.75148 0.00030 0.00000 0.00312 0.00312 1.75460 A21 1.68045 0.00026 0.00000 0.00278 0.00278 1.68323 A22 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A23 2.07399 0.00006 0.00000 0.00088 0.00087 2.07486 A24 1.98705 -0.00003 0.00000 -0.00064 -0.00065 1.98640 A25 1.77770 0.00013 0.00000 0.00084 0.00084 1.77854 A26 1.68018 0.00018 0.00000 0.00287 0.00287 1.68305 A27 1.75166 0.00028 0.00000 0.00263 0.00263 1.75429 A28 2.07419 0.00009 0.00000 0.00076 0.00075 2.07495 A29 2.08020 -0.00037 0.00000 -0.00325 -0.00326 2.07695 A30 1.98744 -0.00004 0.00000 -0.00091 -0.00092 1.98652 D1 0.31122 0.00034 0.00000 0.00371 0.00371 0.31493 D2 2.87266 -0.00031 0.00000 -0.00244 -0.00244 2.87022 D3 -1.59382 0.00008 0.00000 0.00130 0.00130 -1.59252 D4 3.09909 0.00024 0.00000 0.00179 0.00179 3.10088 D5 -0.62266 -0.00040 0.00000 -0.00436 -0.00436 -0.62702 D6 1.19405 -0.00002 0.00000 -0.00062 -0.00062 1.19343 D7 -2.87239 0.00028 0.00000 0.00209 0.00209 -2.87030 D8 -0.31019 -0.00032 0.00000 -0.00451 -0.00451 -0.31470 D9 1.59464 -0.00005 0.00000 -0.00214 -0.00214 1.59250 D10 0.62285 0.00038 0.00000 0.00407 0.00407 0.62692 D11 -3.09813 -0.00021 0.00000 -0.00253 -0.00253 -3.10066 D12 -1.19331 0.00006 0.00000 -0.00016 -0.00016 -1.19347 D13 -0.95847 -0.00031 0.00000 -0.00089 -0.00089 -0.95936 D14 -3.10597 -0.00005 0.00000 0.00165 0.00165 -3.10431 D15 1.15792 -0.00014 0.00000 0.00095 0.00094 1.15886 D16 -3.10597 -0.00005 0.00000 0.00165 0.00166 -3.10432 D17 1.02972 0.00021 0.00000 0.00419 0.00420 1.03391 D18 -0.98959 0.00012 0.00000 0.00349 0.00349 -0.98610 D19 1.15792 -0.00014 0.00000 0.00094 0.00094 1.15886 D20 -0.98957 0.00012 0.00000 0.00348 0.00348 -0.98609 D21 -3.00888 0.00002 0.00000 0.00277 0.00277 -3.00611 D22 0.95738 0.00033 0.00000 0.00186 0.00187 0.95925 D23 -1.15902 0.00015 0.00000 -0.00005 -0.00004 -1.15906 D24 3.10449 0.00008 0.00000 -0.00038 -0.00038 3.10411 D25 -1.15902 0.00015 0.00000 -0.00005 -0.00005 -1.15906 D26 3.00777 -0.00004 0.00000 -0.00196 -0.00196 3.00581 D27 0.98809 -0.00010 0.00000 -0.00230 -0.00230 0.98579 D28 3.10449 0.00008 0.00000 -0.00039 -0.00039 3.10411 D29 0.98809 -0.00010 0.00000 -0.00230 -0.00230 0.98580 D30 -1.03159 -0.00017 0.00000 -0.00263 -0.00263 -1.03422 D31 -1.59361 0.00008 0.00000 0.00117 0.00117 -1.59244 D32 0.31135 0.00034 0.00000 0.00363 0.00362 0.31497 D33 2.87284 -0.00031 0.00000 -0.00256 -0.00256 2.87028 D34 1.19410 -0.00002 0.00000 -0.00064 -0.00064 1.19347 D35 3.09906 0.00025 0.00000 0.00182 0.00182 3.10087 D36 -0.62264 -0.00040 0.00000 -0.00437 -0.00436 -0.62700 D37 1.59444 -0.00005 0.00000 -0.00203 -0.00203 1.59241 D38 -2.87255 0.00028 0.00000 0.00220 0.00219 -2.87036 D39 -0.31031 -0.00032 0.00000 -0.00444 -0.00444 -0.31474 D40 -1.19334 0.00006 0.00000 -0.00016 -0.00016 -1.19350 D41 0.62285 0.00038 0.00000 0.00406 0.00406 0.62691 D42 -3.09809 -0.00021 0.00000 -0.00257 -0.00257 -3.10066 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.015480 0.001800 NO RMS Displacement 0.004888 0.001200 NO Predicted change in Energy=-4.017697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407510 -0.001397 0.307642 2 1 0 -1.778076 -0.001780 1.317749 3 6 0 -0.981743 -1.206779 -0.235667 4 1 0 -1.293916 -2.126626 0.226835 5 1 0 -0.850590 -1.278882 -1.299472 6 6 0 -0.983952 1.204873 -0.235464 7 1 0 -0.852820 1.277465 -1.299218 8 1 0 -1.297681 2.124020 0.227359 9 6 0 1.407577 0.001469 -0.307661 10 1 0 1.778063 0.001901 -1.317799 11 6 0 0.984265 -1.204803 0.235590 12 1 0 1.298269 -2.123996 -0.226974 13 1 0 0.853288 -1.277223 1.299395 14 6 0 0.981595 1.206840 0.235544 15 1 0 0.850351 1.279081 1.299309 16 1 0 1.293435 2.126659 -0.227216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389031 2.121149 0.000000 4 H 2.129796 2.437104 1.075862 0.000000 5 H 2.127191 3.056316 1.074281 1.801339 0.000000 6 C 1.389047 2.121112 2.411653 3.377674 2.705353 7 H 2.127244 3.056318 2.705408 3.756493 2.556348 8 H 2.129767 2.436957 3.377637 4.250648 3.756440 9 C 2.881549 3.576361 2.678413 3.480307 2.778903 10 H 3.576303 4.426314 3.201319 4.043956 2.924134 11 C 2.678427 3.201385 2.021701 2.457630 2.393449 12 H 3.480299 4.043992 2.457604 2.631610 2.545990 13 H 2.778941 2.924238 2.393473 2.546047 3.107622 14 C 2.678219 3.201205 3.146790 4.036090 3.448476 15 H 2.778663 2.923965 3.448509 4.164963 4.023684 16 H 3.479915 4.043681 4.035879 4.999099 4.164647 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.075854 1.801386 0.000000 9 C 2.678209 2.778623 3.479927 0.000000 10 H 3.201143 2.923860 4.043649 1.075936 0.000000 11 C 3.146793 3.448503 4.035890 1.389030 2.121147 12 H 4.036083 4.164952 4.999101 2.129802 2.437117 13 H 3.448484 4.023683 4.164659 2.127185 3.056316 14 C 2.021194 2.392815 2.456905 1.389047 2.121111 15 H 2.392843 3.106949 2.545003 2.127239 3.056319 16 H 2.456878 2.544942 2.630689 2.129774 2.436972 11 12 13 14 15 11 C 0.000000 12 H 1.075862 0.000000 13 H 1.074282 1.801342 0.000000 14 C 2.411644 3.377672 2.705329 0.000000 15 H 2.705385 3.756474 2.556305 1.074262 0.000000 16 H 3.377635 4.250658 3.756419 1.075853 1.801386 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 1.413838 -0.000021 -0.277308 2 1 0 1.806038 -0.000001 -1.279214 3 6 0 0.977691 -1.205845 0.256707 4 1 0 1.300656 -2.125365 -0.198986 5 1 0 0.823767 -1.278113 1.317445 6 6 0 0.977494 1.205808 0.256578 7 1 0 0.823447 1.278234 1.317267 8 1 0 1.300184 2.125283 -0.199381 9 6 0 -1.413830 0.000013 0.277322 10 1 0 -1.805951 0.000043 1.279260 11 6 0 -0.977730 -1.205818 -0.256715 12 1 0 -1.300689 -2.125338 0.198980 13 1 0 -0.823837 -1.278072 -1.317458 14 6 0 -0.977471 1.205826 -0.256585 15 1 0 -0.823457 1.278233 -1.317281 16 1 0 -1.300109 2.125319 0.199374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930291 4.0289912 2.4703272 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 231.7354056923 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000621 0.000090 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) = -231.619320461 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317002 -0.000040713 0.000256061 2 1 0.000037470 -0.000005189 -0.000047241 3 6 0.000018431 -0.000211662 -0.000134980 4 1 -0.000047946 -0.000096696 0.000018909 5 1 0.000085417 0.000022642 0.000035513 6 6 0.000105937 0.000248494 -0.000132988 7 1 0.000042479 -0.000020551 0.000016413 8 1 -0.000077723 0.000103936 -0.000001193 9 6 -0.000318245 -0.000041319 -0.000257130 10 1 -0.000035237 -0.000005183 0.000048462 11 6 -0.000019467 -0.000211637 0.000134965 12 1 0.000049495 -0.000096512 -0.000018856 13 1 -0.000086031 0.000021689 -0.000035644 14 6 -0.000106986 0.000249001 0.000133360 15 1 -0.000043443 -0.000020158 -0.000016613 16 1 0.000078846 0.000103857 0.000000962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318245 RMS 0.000123658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282677 RMS 0.000087562 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 --- -0.04972 0.00813 0.01454 0.01952 0.02400 Eigenvalues --- 0.02406 0.03557 0.04526 0.06034 0.06143 Eigenvalues --- 0.06182 0.06228 0.07042 0.07112 0.07291 Eigenvalues --- 0.07734 0.07997 0.08006 0.08353 0.08558 Eigenvalues --- 0.09252 0.10467 0.11522 0.14744 0.15105 Eigenvalues --- 0.15460 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36696 0.36696 0.36699 0.36707 0.36865 Eigenvalues --- 0.36865 0.36866 0.36895 0.44382 0.47950 Eigenvalues --- 0.48859 0.48896 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A6 A12 1 0.61783 -0.61738 -0.11409 -0.11402 0.10718 A25 R12 R3 R11 R2 1 0.10716 0.09140 0.09139 -0.08925 -0.08924 RFO step: Lambda0=1.189782566D-08 Lambda=-4.01495117D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084569 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000028 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 2.62489 0.00023 0.00000 0.00052 0.00052 2.62540 R3 2.62492 0.00028 0.00000 0.00046 0.00046 2.62538 R4 2.03309 0.00010 0.00000 0.00026 0.00026 2.03335 R5 2.03010 -0.00003 0.00000 -0.00006 -0.00006 2.03004 R6 3.82046 -0.00025 0.00000 -0.00187 -0.00187 3.81859 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81950 -0.00023 0.00000 -0.00083 -0.00083 3.81867 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62489 0.00023 0.00000 0.00052 0.00052 2.62540 R12 2.62492 0.00028 0.00000 0.00046 0.00046 2.62537 R13 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R14 2.03010 -0.00003 0.00000 -0.00006 -0.00006 2.03004 R15 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07700 0.00006 0.00000 0.00005 0.00005 2.07704 A5 2.07487 -0.00002 0.00000 0.00018 0.00018 2.07504 A6 1.77834 -0.00007 0.00000 -0.00075 -0.00075 1.77759 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75463 0.00001 0.00000 0.00039 0.00039 1.75502 A9 1.68320 0.00000 0.00000 -0.00008 -0.00008 1.68312 A10 2.07495 -0.00003 0.00000 0.00005 0.00005 2.07501 A11 2.07693 0.00006 0.00000 0.00016 0.00016 2.07709 A12 1.77855 -0.00008 0.00000 -0.00105 -0.00105 1.77750 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A14 1.68302 0.00004 0.00000 0.00015 0.00015 1.68317 A15 1.75432 0.00003 0.00000 0.00067 0.00067 1.75499 A16 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A17 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A18 2.10272 0.00013 0.00000 0.00091 0.00091 2.10362 A19 1.77832 -0.00007 0.00000 -0.00075 -0.00074 1.77758 A20 1.75460 0.00001 0.00000 0.00041 0.00041 1.75501 A21 1.68323 0.00000 0.00000 -0.00009 -0.00010 1.68314 A22 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A23 2.07486 -0.00002 0.00000 0.00018 0.00018 2.07504 A24 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77854 -0.00008 0.00000 -0.00105 -0.00105 1.77749 A26 1.68305 0.00004 0.00000 0.00013 0.00013 1.68318 A27 1.75429 0.00003 0.00000 0.00069 0.00069 1.75498 A28 2.07495 -0.00003 0.00000 0.00006 0.00005 2.07500 A29 2.07695 0.00006 0.00000 0.00015 0.00015 2.07710 A30 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 D1 0.31493 -0.00002 0.00000 0.00008 0.00008 0.31501 D2 2.87022 0.00004 0.00000 0.00059 0.00059 2.87081 D3 -1.59252 -0.00001 0.00000 0.00008 0.00008 -1.59244 D4 3.10088 0.00008 0.00000 0.00131 0.00131 3.10219 D5 -0.62702 0.00014 0.00000 0.00182 0.00182 -0.62520 D6 1.19343 0.00009 0.00000 0.00131 0.00131 1.19474 D7 -2.87030 -0.00002 0.00000 -0.00065 -0.00065 -2.87095 D8 -0.31470 0.00000 0.00000 -0.00038 -0.00038 -0.31507 D9 1.59250 0.00000 0.00000 -0.00019 -0.00019 1.59231 D10 0.62692 -0.00011 0.00000 -0.00187 -0.00187 0.62505 D11 -3.10066 -0.00010 0.00000 -0.00160 -0.00160 -3.10226 D12 -1.19347 -0.00009 0.00000 -0.00141 -0.00141 -1.19488 D13 -0.95936 0.00008 0.00000 0.00049 0.00049 -0.95887 D14 -3.10431 0.00004 0.00000 0.00056 0.00056 -3.10376 D15 1.15886 0.00004 0.00000 0.00045 0.00045 1.15931 D16 -3.10432 0.00004 0.00000 0.00056 0.00056 -3.10376 D17 1.03391 0.00000 0.00000 0.00063 0.00063 1.03454 D18 -0.98610 0.00000 0.00000 0.00052 0.00053 -0.98558 D19 1.15886 0.00004 0.00000 0.00045 0.00045 1.15931 D20 -0.98609 0.00000 0.00000 0.00052 0.00052 -0.98557 D21 -3.00611 0.00000 0.00000 0.00042 0.00042 -3.00569 D22 0.95925 -0.00008 0.00000 -0.00004 -0.00004 0.95921 D23 -1.15906 -0.00004 0.00000 0.00013 0.00013 -1.15893 D24 3.10411 -0.00004 0.00000 0.00000 0.00000 3.10411 D25 -1.15906 -0.00004 0.00000 0.00013 0.00013 -1.15893 D26 3.00581 0.00001 0.00000 0.00030 0.00030 3.00612 D27 0.98579 0.00001 0.00000 0.00017 0.00017 0.98597 D28 3.10411 -0.00004 0.00000 0.00000 0.00000 3.10411 D29 0.98580 0.00001 0.00000 0.00017 0.00017 0.98597 D30 -1.03422 0.00000 0.00000 0.00004 0.00004 -1.03418 D31 -1.59244 -0.00001 0.00000 0.00003 0.00003 -1.59241 D32 0.31497 -0.00002 0.00000 0.00005 0.00005 0.31502 D33 2.87028 0.00004 0.00000 0.00054 0.00054 2.87082 D34 1.19347 0.00009 0.00000 0.00129 0.00129 1.19476 D35 3.10087 0.00008 0.00000 0.00132 0.00132 3.10219 D36 -0.62700 0.00014 0.00000 0.00181 0.00181 -0.62519 D37 1.59241 0.00001 0.00000 -0.00014 -0.00014 1.59228 D38 -2.87036 -0.00002 0.00000 -0.00061 -0.00061 -2.87097 D39 -0.31474 0.00000 0.00000 -0.00034 -0.00034 -0.31509 D40 -1.19350 -0.00009 0.00000 -0.00139 -0.00139 -1.19490 D41 0.62691 -0.00011 0.00000 -0.00187 -0.00187 0.62504 D42 -3.10066 -0.00010 0.00000 -0.00160 -0.00160 -3.10226 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-2.002494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406118 -0.001340 0.307729 2 1 0 -1.776321 -0.001656 1.317891 3 6 0 -0.981234 -1.207300 -0.235683 4 1 0 -1.293973 -2.127037 0.226983 5 1 0 -0.849861 -1.279618 -1.299414 6 6 0 -0.983658 1.205418 -0.235767 7 1 0 -0.852304 1.277843 -1.299489 8 1 0 -1.298265 2.124588 0.226757 9 6 0 1.406183 0.001524 -0.307742 10 1 0 1.776358 0.002023 -1.317914 11 6 0 0.983748 -1.205327 0.235601 12 1 0 1.298333 -2.124403 -0.227125 13 1 0 0.852537 -1.277971 1.299330 14 6 0 0.981293 1.207387 0.235843 15 1 0 0.849809 1.279467 1.299573 16 1 0 1.294027 2.127226 -0.226619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121163 0.000000 4 H 2.130184 2.437208 1.076002 0.000000 5 H 2.127517 3.056436 1.074250 1.801456 0.000000 6 C 1.389289 2.121130 2.412719 3.378711 2.706409 7 H 2.127479 3.056403 2.706333 3.757445 2.557462 8 H 2.130201 2.437216 3.378733 4.251627 3.757510 9 C 2.878863 3.573657 2.676978 3.479590 2.777494 10 H 3.573637 4.423687 3.199688 4.043085 2.922323 11 C 2.676985 3.199712 2.020710 2.457160 2.392470 12 H 3.479586 4.043096 2.457148 2.631781 2.545231 13 H 2.777513 2.922365 2.392483 2.545259 3.106708 14 C 2.676923 3.199538 3.147151 4.036743 3.448961 15 H 2.777305 2.922015 3.448731 4.165395 4.023994 16 H 3.479526 4.042856 4.036826 5.000225 4.165781 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801467 0.000000 9 C 2.676917 2.777286 3.479530 0.000000 10 H 3.199514 2.921973 4.042846 1.075861 0.000000 11 C 3.147152 3.448728 4.036830 1.389303 2.121164 12 H 4.036739 4.165391 5.000225 2.130187 2.437215 13 H 3.448965 4.023994 4.165786 2.127514 3.056436 14 C 2.020755 2.392548 2.457178 1.389288 2.121130 15 H 2.392562 3.106817 2.545464 2.127475 3.056402 16 H 2.457166 2.545435 2.631641 2.130204 2.437224 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801457 0.000000 14 C 2.412715 3.378709 2.706397 0.000000 15 H 2.706322 3.757434 2.557440 1.074245 0.000000 16 H 3.378732 4.251632 3.757500 1.076001 1.801468 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 0.000032 -0.277578 2 1 0 1.804146 0.000122 -1.279587 3 6 0 0.977220 -1.206375 0.256607 4 1 0 1.300714 -2.125780 -0.199273 5 1 0 0.823192 -1.278860 1.317283 6 6 0 0.977207 1.206344 0.256770 7 1 0 0.823053 1.278602 1.317438 8 1 0 1.300710 2.125847 -0.198907 9 6 0 -1.412411 0.000039 0.277585 10 1 0 -1.804114 0.000131 1.279605 11 6 0 -0.977230 -1.206368 -0.256610 12 1 0 -1.300715 -2.125776 0.199270 13 1 0 -0.823217 -1.278845 -1.317289 14 6 0 -0.977205 1.206347 -0.256773 15 1 0 -0.823066 1.278595 -1.317445 16 1 0 -1.300689 2.125856 0.198903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895929 4.0334776 2.4711708 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 231.7452074514 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 -0.000005 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) = -231.619322327 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000021682 0.000003562 0.000016599 2 1 0.000004681 -0.000002708 0.000000792 3 6 0.000039130 0.000047502 0.000009610 4 1 -0.000018213 0.000014425 -0.000005061 5 1 0.000004828 0.000027281 0.000006187 6 6 0.000028157 -0.000052464 0.000012088 7 1 0.000008764 -0.000021466 0.000004292 8 1 -0.000018427 -0.000016160 -0.000003511 9 6 0.000021946 0.000003445 -0.000016884 10 1 -0.000004170 -0.000002727 -0.000000442 11 6 -0.000039724 0.000047526 -0.000009521 12 1 0.000018867 0.000014477 0.000005009 13 1 -0.000005458 0.000026907 -0.000006325 14 6 -0.000028467 -0.000052207 -0.000011765 15 1 -0.000009384 -0.000021149 -0.000004501 16 1 0.000019151 -0.000016244 0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052464 RMS 0.000021354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072340 RMS 0.000020558 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 --- -0.04986 0.00743 0.01197 0.02140 0.02401 Eigenvalues --- 0.02497 0.03557 0.04529 0.05202 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07108 0.07320 Eigenvalues --- 0.07737 0.07992 0.08000 0.08339 0.08557 Eigenvalues --- 0.09248 0.10273 0.11517 0.14752 0.15110 Eigenvalues --- 0.16387 0.16975 0.22075 0.36484 0.36493 Eigenvalues --- 0.36696 0.36697 0.36699 0.36757 0.36865 Eigenvalues --- 0.36865 0.36866 0.36890 0.44372 0.47949 Eigenvalues --- 0.48859 0.49766 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.61800 -0.61771 0.11289 0.11279 -0.10880 A25 R12 R3 R11 R2 1 -0.10876 -0.09265 -0.09264 0.08810 0.08808 RFO step: Lambda0=1.096814750D-09 Lambda=-3.30096179D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040206 RMS(Int)= 0.00000008 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 -0.00017 -0.00017 2.62523 R3 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 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 3.81859 -0.00002 0.00000 -0.00027 -0.00027 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81867 -0.00002 0.00000 -0.00052 -0.00052 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00024 0.00024 2.06286 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 2.07704 -0.00003 0.00000 -0.00011 -0.00011 2.07693 A5 2.07504 0.00001 0.00000 -0.00013 -0.00013 2.07491 A6 1.77759 0.00001 0.00000 0.00000 0.00000 1.77759 A7 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A8 1.75502 0.00002 0.00000 0.00028 0.00028 1.75530 A9 1.68312 -0.00001 0.00000 -0.00008 -0.00008 1.68304 A10 2.07501 0.00001 0.00000 -0.00017 -0.00017 2.07484 A11 2.07709 -0.00002 0.00000 -0.00007 -0.00007 2.07702 A12 1.77750 0.00001 0.00000 -0.00002 -0.00002 1.77748 A13 1.98646 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68317 -0.00001 0.00000 -0.00005 -0.00005 1.68312 A15 1.75499 0.00002 0.00000 0.00029 0.00029 1.75529 A16 2.06262 0.00001 0.00000 0.00024 0.00024 2.06286 A17 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A18 2.10362 -0.00004 0.00000 -0.00050 -0.00050 2.10312 A19 1.77758 0.00001 0.00000 0.00001 0.00001 1.77759 A20 1.75501 0.00002 0.00000 0.00029 0.00029 1.75530 A21 1.68314 -0.00001 0.00000 -0.00009 -0.00009 1.68304 A22 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A23 2.07504 0.00001 0.00000 -0.00013 -0.00013 2.07490 A24 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A25 1.77749 0.00001 0.00000 -0.00001 -0.00001 1.77748 A26 1.68318 -0.00002 0.00000 -0.00006 -0.00006 1.68312 A27 1.75498 0.00002 0.00000 0.00030 0.00030 1.75528 A28 2.07500 0.00001 0.00000 -0.00016 -0.00016 2.07484 A29 2.07710 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 0.31501 0.00001 0.00000 0.00036 0.00036 0.31537 D2 2.87081 0.00000 0.00000 0.00021 0.00021 2.87102 D3 -1.59244 0.00000 0.00000 0.00006 0.00006 -1.59237 D4 3.10219 0.00001 0.00000 0.00047 0.00047 3.10266 D5 -0.62520 0.00000 0.00000 0.00032 0.00032 -0.62488 D6 1.19474 -0.00001 0.00000 0.00017 0.00017 1.19492 D7 -2.87095 0.00000 0.00000 -0.00035 -0.00035 -2.87130 D8 -0.31507 -0.00001 0.00000 -0.00054 -0.00054 -0.31561 D9 1.59231 0.00001 0.00000 -0.00022 -0.00022 1.59208 D10 0.62505 0.00000 0.00000 -0.00045 -0.00045 0.62459 D11 -3.10226 -0.00001 0.00000 -0.00064 -0.00064 -3.10290 D12 -1.19488 0.00001 0.00000 -0.00033 -0.00033 -1.19521 D13 -0.95887 -0.00003 0.00000 -0.00042 -0.00042 -0.95928 D14 -3.10376 -0.00001 0.00000 -0.00040 -0.00040 -3.10415 D15 1.15931 -0.00002 0.00000 -0.00058 -0.00058 1.15873 D16 -3.10376 -0.00001 0.00000 -0.00040 -0.00040 -3.10415 D17 1.03454 0.00001 0.00000 -0.00038 -0.00038 1.03416 D18 -0.98558 -0.00001 0.00000 -0.00056 -0.00056 -0.98614 D19 1.15931 -0.00002 0.00000 -0.00058 -0.00058 1.15873 D20 -0.98557 -0.00001 0.00000 -0.00057 -0.00057 -0.98614 D21 -3.00569 -0.00002 0.00000 -0.00075 -0.00075 -3.00644 D22 0.95921 0.00003 0.00000 0.00071 0.00071 0.95991 D23 -1.15893 0.00002 0.00000 0.00090 0.00090 -1.15803 D24 3.10411 0.00001 0.00000 0.00073 0.00073 3.10484 D25 -1.15893 0.00002 0.00000 0.00090 0.00090 -1.15803 D26 3.00612 0.00001 0.00000 0.00110 0.00110 3.00721 D27 0.98597 0.00000 0.00000 0.00093 0.00093 0.98690 D28 3.10411 0.00001 0.00000 0.00073 0.00073 3.10484 D29 0.98597 0.00000 0.00000 0.00093 0.00093 0.98690 D30 -1.03418 -0.00001 0.00000 0.00076 0.00076 -1.03342 D31 -1.59241 -0.00001 0.00000 0.00003 0.00003 -1.59237 D32 0.31502 0.00001 0.00000 0.00034 0.00034 0.31536 D33 2.87082 0.00000 0.00000 0.00019 0.00019 2.87101 D34 1.19476 -0.00001 0.00000 0.00016 0.00016 1.19492 D35 3.10219 0.00001 0.00000 0.00047 0.00047 3.10266 D36 -0.62519 0.00000 0.00000 0.00032 0.00032 -0.62488 D37 1.59228 0.00001 0.00000 -0.00019 -0.00019 1.59208 D38 -2.87097 0.00000 0.00000 -0.00033 -0.00033 -2.87130 D39 -0.31509 -0.00001 0.00000 -0.00052 -0.00052 -0.31561 D40 -1.19490 0.00001 0.00000 -0.00031 -0.00031 -1.19521 D41 0.62504 0.00000 0.00000 -0.00045 -0.00045 0.62459 D42 -3.10226 -0.00001 0.00000 -0.00064 -0.00064 -3.10290 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001587 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.645049D-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) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -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) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1794 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1775 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0057 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8911 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8481 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8146 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4357 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8891 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0086 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.843 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4383 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5537 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1794 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1776 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5287 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8478 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5544 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4366 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0061 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8908 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8147 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8427 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4392 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5529 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8888 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0089 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0489 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4852 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2399 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7424 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8213 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4537 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4935 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0524 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2324 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8125 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7463 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4616 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9392 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8321 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4237 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8322 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2749 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4693 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4238 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4691 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2133 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9585 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4018 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8521 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4019 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2378 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4918 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8522 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4919 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2541 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2382 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0495 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4861 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4547 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7424 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8209 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2307 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4944 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0531 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4626 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8123 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406118 -0.001340 0.307729 2 1 0 -1.776321 -0.001656 1.317891 3 6 0 -0.981234 -1.207300 -0.235683 4 1 0 -1.293973 -2.127037 0.226983 5 1 0 -0.849861 -1.279618 -1.299414 6 6 0 -0.983658 1.205418 -0.235767 7 1 0 -0.852304 1.277843 -1.299489 8 1 0 -1.298265 2.124588 0.226757 9 6 0 1.406183 0.001524 -0.307742 10 1 0 1.776358 0.002023 -1.317914 11 6 0 0.983748 -1.205327 0.235601 12 1 0 1.298333 -2.124403 -0.227125 13 1 0 0.852537 -1.277971 1.299330 14 6 0 0.981293 1.207387 0.235843 15 1 0 0.849809 1.279467 1.299573 16 1 0 1.294027 2.127226 -0.226619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121163 0.000000 4 H 2.130184 2.437208 1.076002 0.000000 5 H 2.127517 3.056436 1.074250 1.801456 0.000000 6 C 1.389289 2.121130 2.412719 3.378711 2.706409 7 H 2.127479 3.056403 2.706333 3.757445 2.557462 8 H 2.130201 2.437216 3.378733 4.251627 3.757510 9 C 2.878863 3.573657 2.676978 3.479590 2.777494 10 H 3.573637 4.423687 3.199688 4.043085 2.922323 11 C 2.676985 3.199712 2.020710 2.457160 2.392470 12 H 3.479586 4.043096 2.457148 2.631781 2.545231 13 H 2.777513 2.922365 2.392483 2.545259 3.106708 14 C 2.676923 3.199538 3.147151 4.036743 3.448961 15 H 2.777305 2.922015 3.448731 4.165395 4.023994 16 H 3.479526 4.042856 4.036826 5.000225 4.165781 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801467 0.000000 9 C 2.676917 2.777286 3.479530 0.000000 10 H 3.199514 2.921973 4.042846 1.075861 0.000000 11 C 3.147152 3.448728 4.036830 1.389303 2.121164 12 H 4.036739 4.165391 5.000225 2.130187 2.437215 13 H 3.448965 4.023994 4.165786 2.127514 3.056436 14 C 2.020755 2.392548 2.457178 1.389288 2.121130 15 H 2.392562 3.106817 2.545464 2.127475 3.056402 16 H 2.457166 2.545435 2.631641 2.130204 2.437224 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801457 0.000000 14 C 2.412715 3.378709 2.706397 0.000000 15 H 2.706322 3.757434 2.557440 1.074245 0.000000 16 H 3.378732 4.251632 3.757500 1.076001 1.801468 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 0.000032 -0.277578 2 1 0 1.804146 0.000122 -1.279587 3 6 0 0.977220 -1.206375 0.256607 4 1 0 1.300714 -2.125780 -0.199273 5 1 0 0.823192 -1.278860 1.317283 6 6 0 0.977207 1.206344 0.256770 7 1 0 0.823053 1.278602 1.317438 8 1 0 1.300710 2.125847 -0.198907 9 6 0 -1.412411 0.000039 0.277585 10 1 0 -1.804114 0.000131 1.279605 11 6 0 -0.977230 -1.206368 -0.256610 12 1 0 -1.300715 -2.125776 0.199270 13 1 0 -0.823217 -1.278845 -1.317289 14 6 0 -0.977205 1.206347 -0.256773 15 1 0 -0.823066 1.278595 -1.317445 16 1 0 -1.300689 2.125856 0.198903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895929 4.0334776 2.4711708 ********************************************************************** 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 -- -0.57227 -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 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 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 0.438474 -0.044488 -0.049695 0.438490 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438474 -0.042395 5.372924 0.387631 0.397062 -0.112721 4 H -0.044488 -0.002380 0.387631 0.471791 -0.024087 0.003382 5 H -0.049695 0.002274 0.397062 -0.024087 0.474373 0.000558 6 C 0.438490 -0.042400 -0.112721 0.003382 0.000558 5.372938 7 H -0.049702 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055771 0.001084 -0.006375 -0.055777 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055770 0.000219 0.093354 -0.010549 -0.020981 -0.018447 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006374 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055776 0.000218 -0.018447 0.000187 0.000460 0.093322 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020975 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049702 -0.044484 -0.052702 0.000010 -0.055770 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 0.093354 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020981 -0.000563 6 C 0.397064 0.387631 -0.055777 0.000218 -0.018447 0.000187 7 H 0.474374 -0.024085 -0.006378 0.000397 0.000460 -0.000011 8 H -0.024085 0.471775 0.001084 -0.000016 0.000187 0.000000 9 C -0.006378 0.001084 5.303586 0.407692 0.438474 -0.044488 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438474 -0.042395 5.372924 0.387631 12 H -0.000011 0.000000 -0.044488 -0.002380 0.387631 0.471790 13 H -0.000005 -0.000011 -0.049696 0.002274 0.397061 -0.024086 14 C -0.020977 -0.010547 0.438491 -0.042400 -0.112723 0.003382 15 H 0.000957 -0.000562 -0.049702 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044483 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006374 -0.055776 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018447 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093322 -0.020975 -0.010548 7 H -0.000005 -0.020977 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000562 -0.000291 9 C -0.049696 0.438491 -0.049702 -0.044483 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112723 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474373 0.000558 0.001851 -0.000042 14 C 0.000558 5.372938 0.397063 0.387631 15 H 0.001851 0.397063 0.474373 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471774 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433387 4 H 0.218414 5 H 0.223827 6 C -0.433381 7 H 0.223826 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433386 12 H 0.218415 13 H 0.223827 14 C -0.433380 15 H 0.223825 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008854 6 C 0.008866 9 C -0.017722 11 C 0.008856 14 C 0.008867 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 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= 0.0003 YYY= 0.0016 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6968 YYYY= -308.3045 ZZZZ= -86.4892 XXXY= 0.0002 XXXZ= -13.2316 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5101 XXZZ= -73.4666 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452074514D+02 E-N=-1.001830408442D+03 KE= 2.312257239116D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RHF|3-21G|C6H10|ETZ13|18-Jan-2016|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity inte gral=grid=ultrafine||Title Card Required||0,1|C,-1.4061176081,-0.00133 96259,0.3077293952|H,-1.7763208098,-0.0016557587,1.3178906414|C,-0.981 2342945,-1.2073003532,-0.2356833654|H,-1.2939729159,-2.1270368028,0.22 69833428|H,-0.8498605512,-1.2796183098,-1.2994141637|C,-0.9836582009,1 .2054177048,-0.2357671199|H,-0.8523043543,1.2778427476,-1.2994886055|H ,-1.2982650734,2.1245880229,0.2267565433|C,1.406183454,0.0015240194,-0 .3077423296|H,1.7763583203,0.0020228056,-1.3179141761|C,0.9837481231,- 1.2053271991,0.2356014369|H,1.2983327728,-2.1244031593,-0.2271251478|H ,0.8525367215,-1.2779714491,1.2993302254|C,0.9812925912,1.2073866312,0 .2358434125|H,0.8498093978,1.2794670949,1.2995726203|H,1.2940265975,2. 1272262515,-0.2266189399||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 193223|RMSD=1.938e-009|RMSF=2.135e-005|Dipole=-0.0000017,0.0000644,0.0 000016|Quadrupole=-4.0864725,2.4723128,1.6141596,-0.0065874,-1.3843199 ,-0.0013717|PG=C01 [X(C6H10)]||@ THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 19:55:22 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4061176081,-0.0013396259,0.3077293952 H,0,-1.7763208098,-0.0016557587,1.3178906414 C,0,-0.9812342945,-1.2073003532,-0.2356833654 H,0,-1.2939729159,-2.1270368028,0.2269833428 H,0,-0.8498605512,-1.2796183098,-1.2994141637 C,0,-0.9836582009,1.2054177048,-0.2357671199 H,0,-0.8523043543,1.2778427476,-1.2994886055 H,0,-1.2982650734,2.1245880229,0.2267565433 C,0,1.406183454,0.0015240194,-0.3077423296 H,0,1.7763583203,0.0020228056,-1.3179141761 C,0,0.9837481231,-1.2053271991,0.2356014369 H,0,1.2983327728,-2.1244031593,-0.2271251478 H,0,0.8525367215,-1.2779714491,1.2993302254 C,0,0.9812925912,1.2073866312,0.2358434125 H,0,0.8498093978,1.2794670949,1.2995726203 H,0,1.2940265975,2.1272262515,-0.2266189399 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1794 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1775 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.529 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0057 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8911 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8481 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8146 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5552 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4357 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8891 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0086 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.843 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8161 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 96.4383 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 100.5537 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1794 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1776 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5287 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8478 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5544 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4366 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0061 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8908 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8147 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8427 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 96.4392 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 100.5529 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8888 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0089 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0489 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4852 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2399 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7424 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8213 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4537 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4935 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0524 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2324 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8125 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7463 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4616 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9392 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.8321 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.4237 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.8322 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.2749 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.4693 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.4238 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.4691 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.2133 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9585 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -66.4018 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 177.8521 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -66.4019 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 172.2378 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4918 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 177.8522 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4919 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -59.2541 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2382 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0495 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4861 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.4547 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7424 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8209 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.2307 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4944 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0531 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4626 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8123 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406118 -0.001340 0.307729 2 1 0 -1.776321 -0.001656 1.317891 3 6 0 -0.981234 -1.207300 -0.235683 4 1 0 -1.293973 -2.127037 0.226983 5 1 0 -0.849861 -1.279618 -1.299414 6 6 0 -0.983658 1.205418 -0.235767 7 1 0 -0.852304 1.277843 -1.299489 8 1 0 -1.298265 2.124588 0.226757 9 6 0 1.406183 0.001524 -0.307742 10 1 0 1.776358 0.002023 -1.317914 11 6 0 0.983748 -1.205327 0.235601 12 1 0 1.298333 -2.124403 -0.227125 13 1 0 0.852537 -1.277971 1.299330 14 6 0 0.981293 1.207387 0.235843 15 1 0 0.849809 1.279467 1.299573 16 1 0 1.294027 2.127226 -0.226619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121163 0.000000 4 H 2.130184 2.437208 1.076002 0.000000 5 H 2.127517 3.056436 1.074250 1.801456 0.000000 6 C 1.389289 2.121130 2.412719 3.378711 2.706409 7 H 2.127479 3.056403 2.706333 3.757445 2.557462 8 H 2.130201 2.437216 3.378733 4.251627 3.757510 9 C 2.878863 3.573657 2.676978 3.479590 2.777494 10 H 3.573637 4.423687 3.199688 4.043085 2.922323 11 C 2.676985 3.199712 2.020710 2.457160 2.392470 12 H 3.479586 4.043096 2.457148 2.631781 2.545231 13 H 2.777513 2.922365 2.392483 2.545259 3.106708 14 C 2.676923 3.199538 3.147151 4.036743 3.448961 15 H 2.777305 2.922015 3.448731 4.165395 4.023994 16 H 3.479526 4.042856 4.036826 5.000225 4.165781 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076002 1.801467 0.000000 9 C 2.676917 2.777286 3.479530 0.000000 10 H 3.199514 2.921973 4.042846 1.075861 0.000000 11 C 3.147152 3.448728 4.036830 1.389303 2.121164 12 H 4.036739 4.165391 5.000225 2.130187 2.437215 13 H 3.448965 4.023994 4.165786 2.127514 3.056436 14 C 2.020755 2.392548 2.457178 1.389288 2.121130 15 H 2.392562 3.106817 2.545464 2.127475 3.056402 16 H 2.457166 2.545435 2.631641 2.130204 2.437224 11 12 13 14 15 11 C 0.000000 12 H 1.076002 0.000000 13 H 1.074250 1.801457 0.000000 14 C 2.412715 3.378709 2.706397 0.000000 15 H 2.706322 3.757434 2.557440 1.074245 0.000000 16 H 3.378732 4.251632 3.757500 1.076001 1.801468 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 0.000032 -0.277578 2 1 0 1.804146 0.000122 -1.279587 3 6 0 0.977220 -1.206375 0.256607 4 1 0 1.300714 -2.125780 -0.199273 5 1 0 0.823192 -1.278860 1.317283 6 6 0 0.977207 1.206344 0.256770 7 1 0 0.823053 1.278602 1.317438 8 1 0 1.300710 2.125847 -0.198907 9 6 0 -1.412411 0.000039 0.277585 10 1 0 -1.804114 0.000131 1.279605 11 6 0 -0.977230 -1.206368 -0.256610 12 1 0 -1.300715 -2.125776 0.199270 13 1 0 -0.823217 -1.278845 -1.317289 14 6 0 -0.977205 1.206347 -0.256773 15 1 0 -0.823066 1.278595 -1.317445 16 1 0 -1.300689 2.125856 0.198903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895929 4.0334776 2.4711708 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 231.7452074514 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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope2\chair_ts_freeze2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.64D-12 7.24D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-12 3.08D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-14 7.77D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -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 -- -0.57227 -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 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 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 0.438474 -0.044488 -0.049695 0.438490 2 H 0.407693 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438474 -0.042395 5.372924 0.387631 0.397062 -0.112721 4 H -0.044488 -0.002380 0.387631 0.471791 -0.024087 0.003382 5 H -0.049695 0.002274 0.397062 -0.024087 0.474373 0.000558 6 C 0.438490 -0.042400 -0.112721 0.003382 0.000558 5.372938 7 H -0.049702 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055771 0.001084 -0.006375 -0.055777 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055770 0.000219 0.093354 -0.010549 -0.020981 -0.018447 12 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 13 H -0.006374 0.000397 -0.020980 -0.000563 0.000957 0.000460 14 C -0.055776 0.000218 -0.018447 0.000187 0.000460 0.093322 15 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020975 16 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 7 8 9 10 11 12 1 C -0.049702 -0.044484 -0.052702 0.000010 -0.055770 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000558 0.003382 -0.055771 0.000219 0.093354 -0.010549 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 -0.000291 5 H 0.001850 -0.000042 -0.006375 0.000397 -0.020981 -0.000563 6 C 0.397064 0.387631 -0.055777 0.000218 -0.018447 0.000187 7 H 0.474374 -0.024085 -0.006378 0.000397 0.000460 -0.000011 8 H -0.024085 0.471775 0.001084 -0.000016 0.000187 0.000000 9 C -0.006378 0.001084 5.303586 0.407692 0.438474 -0.044488 10 H 0.000397 -0.000016 0.407692 0.468774 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438474 -0.042395 5.372924 0.387631 12 H -0.000011 0.000000 -0.044488 -0.002380 0.387631 0.471790 13 H -0.000005 -0.000011 -0.049696 0.002274 0.397061 -0.024086 14 C -0.020977 -0.010547 0.438491 -0.042400 -0.112723 0.003382 15 H 0.000957 -0.000562 -0.049702 0.002274 0.000558 -0.000042 16 H -0.000563 -0.000291 -0.044483 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006374 -0.055776 -0.006377 0.001084 2 H 0.000397 0.000218 0.000397 -0.000016 3 C -0.020980 -0.018447 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093322 -0.020975 -0.010548 7 H -0.000005 -0.020977 0.000957 -0.000563 8 H -0.000011 -0.010547 -0.000562 -0.000291 9 C -0.049696 0.438491 -0.049702 -0.044483 10 H 0.002274 -0.042400 0.002274 -0.002379 11 C 0.397061 -0.112723 0.000558 0.003382 12 H -0.024086 0.003382 -0.000042 -0.000062 13 H 0.474373 0.000558 0.001851 -0.000042 14 C 0.000558 5.372938 0.397063 0.387631 15 H 0.001851 0.397063 0.474373 -0.024084 16 H -0.000042 0.387631 -0.024084 0.471774 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433387 4 H 0.218414 5 H 0.223827 6 C -0.433381 7 H 0.223826 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433386 12 H 0.218415 13 H 0.223827 14 C -0.433380 15 H 0.223825 16 H 0.218422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017721 3 C 0.008854 6 C 0.008866 9 C -0.017722 11 C 0.008856 14 C 0.008867 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084232 4 H 0.017984 5 H -0.009712 6 C 0.084227 7 H -0.009713 8 H 0.018004 9 C -0.212419 10 H 0.027393 11 C 0.084233 12 H 0.017985 13 H -0.009712 14 C 0.084229 15 H -0.009713 16 H 0.018005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092503 6 C 0.092518 9 C -0.185026 11 C 0.092506 14 C 0.092521 Electronic spatial extent (au): = 569.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8761 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= 0.0003 YYY= 0.0016 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0006 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6968 YYYY= -308.3045 ZZZZ= -86.4892 XXXY= 0.0002 XXXZ= -13.2316 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5101 XXZZ= -73.4666 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452074514D+02 E-N=-1.001830408431D+03 KE= 2.312257239074D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8868 -0.0006 -0.0003 0.0003 2.2320 5.7286 Low frequencies --- 8.2922 209.6340 395.8845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397379 2.5534450 0.4529732 Diagonal vibrational hyperpolarizability: 0.0007386 -0.0086376 -0.0002332 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8868 209.6340 395.8845 Red. masses -- 9.8847 2.2192 6.7691 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8313 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9671 Depolar (P) -- 0.3023 0.2977 0.3829 Depolar (U) -- 0.4642 0.4589 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1635 421.9372 496.9475 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3640 0.0000 Raman Activ -- 17.2349 0.0000 3.8873 Depolar (P) -- 0.7500 0.7481 0.5427 Depolar (U) -- 0.8571 0.8559 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 527.9392 574.7040 876.1746 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5248 Raman Activ -- 0.0000 36.1806 0.0004 Depolar (P) -- 0.7488 0.7495 0.7231 Depolar (U) -- 0.8564 0.8568 0.8393 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6044 905.2681 909.6194 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0069 30.1273 0.0000 Raman Activ -- 9.7562 0.0000 0.7362 Depolar (P) -- 0.7227 0.5834 0.7500 Depolar (U) -- 0.8390 0.7369 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.30 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0831 1087.1291 1097.1559 Red. masses -- 1.2972 1.9481 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5094 0.0000 38.4065 Raman Activ -- 0.0000 36.3220 0.0000 Depolar (P) -- 0.1604 0.1277 0.6652 Depolar (U) -- 0.2764 0.2266 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3620 1135.2413 1137.1374 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3477 2.7744 Raman Activ -- 3.5509 0.0000 0.0000 Depolar (P) -- 0.7500 0.7393 0.7496 Depolar (U) -- 0.8571 0.8501 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.8643 1221.8308 1247.2769 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9705 12.5478 7.7202 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0258 1367.9108 1391.3982 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2119 2.9454 0.0000 Raman Activ -- 0.0000 0.0000 23.8413 Depolar (P) -- 0.7461 0.4965 0.2107 Depolar (U) -- 0.8546 0.6636 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9828 1414.2520 1575.2751 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1236 0.0008 0.0000 Depolar (P) -- 0.7500 0.7500 0.3914 Depolar (U) -- 0.8571 0.8571 0.5626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9825 1677.7021 1679.4355 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4860 Raman Activ -- 18.3053 0.0000 0.0000 Depolar (P) -- 0.7500 0.6507 0.7463 Depolar (U) -- 0.8571 0.7884 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7071 1731.9533 3299.1165 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9795 Raman Activ -- 18.7656 3.3485 0.0176 Depolar (P) -- 0.7471 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 3 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.25 8 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.31 0.16 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.33 0.17 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.26 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 34 35 36 A A A Frequencies -- 3299.6199 3303.9080 3305.9891 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0068 0.0006 42.1621 Raman Activ -- 48.6409 148.6049 0.0019 Depolar (P) -- 0.7500 0.2704 0.4150 Depolar (U) -- 0.8571 0.4256 0.5865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 0.11 -0.31 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 8 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.11 0.31 -0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 13 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.05 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.7714 3319.3656 3372.4058 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6174 0.0000 6.2158 Raman Activ -- 0.0001 320.6109 0.0014 Depolar (P) -- 0.2229 0.1409 0.5989 Depolar (U) -- 0.3645 0.2470 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 5 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0264 3378.4066 3382.9200 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0005 43.3182 Raman Activ -- 124.7229 93.3424 0.0010 Depolar (P) -- 0.6440 0.7500 0.7494 Depolar (U) -- 0.7835 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.09 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 8 1 0.10 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.38 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.10 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22468 447.44049 730.31828 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.8 (Joules/Mol) 95.76860 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.59 603.08 607.07 715.00 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.13 1578.56 1593.24 1633.36 1636.08 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.09 4775.82 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818733D-57 -57.086858 -131.447347 Total V=0 0.129399D+14 13.111931 30.191337 Vib (Bot) 0.218300D-69 -69.660946 -160.400255 Vib (Bot) 1 0.947582D+00 -0.023383 -0.053842 Vib (Bot) 2 0.451575D+00 -0.345270 -0.795013 Vib (Bot) 3 0.419172D+00 -0.377608 -0.869474 Vib (Bot) 4 0.415534D+00 -0.381394 -0.878191 Vib (Bot) 5 0.331620D+00 -0.479359 -1.103765 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192335 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322179 Vib (V=0) 0.345019D+01 0.537843 1.238429 Vib (V=0) 1 0.157141D+01 0.196288 0.451971 Vib (V=0) 2 0.117374D+01 0.069570 0.160192 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041383 0.095289 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108291 11.762274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021682 0.000003562 0.000016599 2 1 0.000004681 -0.000002708 0.000000792 3 6 0.000039131 0.000047501 0.000009610 4 1 -0.000018213 0.000014425 -0.000005061 5 1 0.000004828 0.000027281 0.000006187 6 6 0.000028157 -0.000052464 0.000012088 7 1 0.000008764 -0.000021466 0.000004292 8 1 -0.000018428 -0.000016160 -0.000003511 9 6 0.000021946 0.000003446 -0.000016883 10 1 -0.000004170 -0.000002727 -0.000000441 11 6 -0.000039725 0.000047526 -0.000009521 12 1 0.000018867 0.000014477 0.000005009 13 1 -0.000005458 0.000026907 -0.000006325 14 6 -0.000028467 -0.000052207 -0.000011765 15 1 -0.000009385 -0.000021149 -0.000004502 16 1 0.000019151 -0.000016243 0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052464 RMS 0.000021354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072340 RMS 0.000020558 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R2 R3 1 0.55170 -0.55168 0.14749 0.14749 -0.14748 R12 D42 D11 D35 D4 1 -0.14748 0.11264 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 66.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038179 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 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81859 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81867 -0.00002 0.00000 -0.00061 -0.00061 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07704 -0.00003 0.00000 0.00003 0.00003 2.07707 A5 2.07504 0.00001 0.00000 -0.00030 -0.00030 2.07474 A6 1.77759 0.00001 0.00000 0.00004 0.00004 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.75502 0.00002 0.00000 0.00026 0.00026 1.75528 A9 1.68312 -0.00001 0.00000 0.00004 0.00004 1.68316 A10 2.07501 0.00001 0.00000 -0.00026 -0.00026 2.07474 A11 2.07709 -0.00002 0.00000 -0.00002 -0.00002 2.07707 A12 1.77750 0.00001 0.00000 0.00013 0.00013 1.77762 A13 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A14 1.68317 -0.00001 0.00000 -0.00001 -0.00001 1.68316 A15 1.75499 0.00002 0.00000 0.00029 0.00029 1.75528 A16 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A19 1.77758 0.00001 0.00000 0.00004 0.00004 1.77762 A20 1.75501 0.00002 0.00000 0.00028 0.00028 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07705 -0.00003 0.00000 0.00003 0.00003 2.07707 A23 2.07504 0.00001 0.00000 -0.00029 -0.00029 2.07474 A24 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A25 1.77749 0.00001 0.00000 0.00013 0.00013 1.77762 A26 1.68318 -0.00002 0.00000 -0.00002 -0.00002 1.68316 A27 1.75498 0.00002 0.00000 0.00030 0.00030 1.75528 A28 2.07500 0.00001 0.00000 -0.00026 -0.00026 2.07474 A29 2.07710 -0.00003 0.00000 -0.00002 -0.00002 2.07707 A30 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 D1 0.31501 0.00001 0.00000 0.00055 0.00055 0.31556 D2 2.87081 0.00000 0.00000 0.00023 0.00023 2.87103 D3 -1.59244 0.00000 0.00000 0.00019 0.00019 -1.59224 D4 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D5 -0.62520 0.00000 0.00000 0.00017 0.00017 -0.62503 D6 1.19474 -0.00001 0.00000 0.00013 0.00013 1.19487 D7 -2.87095 0.00000 0.00000 -0.00008 -0.00008 -2.87103 D8 -0.31507 -0.00001 0.00000 -0.00049 -0.00049 -0.31556 D9 1.59231 0.00001 0.00000 -0.00006 -0.00006 1.59224 D10 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D11 -3.10226 -0.00001 0.00000 -0.00042 -0.00042 -3.10268 D12 -1.19488 0.00001 0.00000 0.00001 0.00001 -1.19487 D13 -0.95887 -0.00003 0.00000 -0.00063 -0.00063 -0.95950 D14 -3.10376 -0.00001 0.00000 -0.00078 -0.00078 -3.10453 D15 1.15931 -0.00002 0.00000 -0.00092 -0.00092 1.15839 D16 -3.10376 -0.00001 0.00000 -0.00078 -0.00078 -3.10453 D17 1.03454 0.00001 0.00000 -0.00093 -0.00093 1.03362 D18 -0.98558 -0.00001 0.00000 -0.00107 -0.00107 -0.98664 D19 1.15931 -0.00002 0.00000 -0.00092 -0.00092 1.15839 D20 -0.98557 -0.00001 0.00000 -0.00107 -0.00107 -0.98664 D21 -3.00569 -0.00002 0.00000 -0.00121 -0.00121 -3.00690 D22 0.95921 0.00003 0.00000 0.00029 0.00029 0.95950 D23 -1.15893 0.00002 0.00000 0.00054 0.00054 -1.15839 D24 3.10411 0.00001 0.00000 0.00043 0.00043 3.10453 D25 -1.15893 0.00002 0.00000 0.00054 0.00054 -1.15839 D26 3.00612 0.00001 0.00000 0.00078 0.00078 3.00690 D27 0.98597 0.00000 0.00000 0.00067 0.00067 0.98664 D28 3.10411 0.00001 0.00000 0.00043 0.00043 3.10453 D29 0.98597 0.00000 0.00000 0.00067 0.00067 0.98664 D30 -1.03418 -0.00001 0.00000 0.00056 0.00056 -1.03362 D31 -1.59241 -0.00001 0.00000 0.00016 0.00016 -1.59224 D32 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D33 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D34 1.19476 -0.00001 0.00000 0.00011 0.00011 1.19487 D35 3.10219 0.00001 0.00000 0.00049 0.00049 3.10268 D36 -0.62519 0.00000 0.00000 0.00016 0.00016 -0.62503 D37 1.59228 0.00001 0.00000 -0.00003 -0.00003 1.59224 D38 -2.87097 0.00000 0.00000 -0.00007 -0.00007 -2.87103 D39 -0.31509 -0.00001 0.00000 -0.00048 -0.00048 -0.31556 D40 -1.19490 0.00001 0.00000 0.00002 0.00002 -1.19487 D41 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D42 -3.10226 -0.00001 0.00000 -0.00042 -0.00042 -3.10268 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.509226D-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) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -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) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1794 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1775 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0057 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8911 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8481 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8146 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5552 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4357 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8891 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0086 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.843 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.4383 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5537 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1794 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1776 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5287 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8478 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5544 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4366 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0061 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8908 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8147 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8427 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.4392 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5529 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8888 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0089 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0489 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4852 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2399 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7424 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.8213 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4537 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4935 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0524 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2324 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8125 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7463 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4616 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9392 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8321 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4237 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8322 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2749 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4693 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4238 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4691 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2133 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9585 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4018 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8521 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4019 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.2378 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4918 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8522 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4919 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.2541 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2382 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0495 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4861 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4547 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7424 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8209 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.2307 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4944 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0531 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4626 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8123 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RHF|3-21G|C6H10|ETZ13|18-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.4061176081,-0.0013396259,0.3077293952|H,-1. 7763208098,-0.0016557587,1.3178906414|C,-0.9812342945,-1.2073003532,-0 .2356833654|H,-1.2939729159,-2.1270368028,0.2269833428|H,-0.8498605512 ,-1.2796183098,-1.2994141637|C,-0.9836582009,1.2054177048,-0.235767119 9|H,-0.8523043543,1.2778427476,-1.2994886055|H,-1.2982650734,2.1245880 229,0.2267565433|C,1.406183454,0.0015240194,-0.3077423296|H,1.77635832 03,0.0020228056,-1.3179141761|C,0.9837481231,-1.2053271991,0.235601436 9|H,1.2983327728,-2.1244031593,-0.2271251478|H,0.8525367215,-1.2779714 491,1.2993302254|C,0.9812925912,1.2073866312,0.2358434125|H,0.84980939 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00000619,-0.00002816,0.00005246,-0.00001209,-0.00000876,0.00002147,-0. 00000429,0.00001843,0.00001616,0.00000351,-0.00002195,-0.00000345,0.00 001688,0.00000417,0.00000273,0.00000044,0.00003972,-0.00004753,0.00000 952,-0.00001887,-0.00001448,-0.00000501,0.00000546,-0.00002691,0.00000 632,0.00002847,0.00005221,0.00001177,0.00000938,0.00002115,0.00000450, -0.00001915,0.00001624,-0.00000343|||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 19:55:27 2016.