Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5868. 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 08-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_ 6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ Optimisation of TS Chair with frozen bonds ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56314 0.24435 0.57371 H -2.45074 -0.30419 0.32696 H -1.57218 1.30488 0.40471 C -0.44173 -0.38967 1.09271 C 0.73695 0.2604 1.43263 H -0.48974 -1.45391 1.24093 H 1.57598 -0.27568 1.83058 H 0.84191 1.32172 1.30619 C 1.59356 0.40112 -0.58439 H 2.5044 0.9298 -0.38315 H 1.55397 -0.63846 -0.31781 C 0.50363 1.0339 -1.16794 C -0.70231 0.40865 -1.45462 H 0.60032 2.07655 -1.41376 H -1.51497 0.94258 -1.90654 H -0.85569 -0.63055 -1.23117 Add virtual bond connecting atoms C9 and C5 Dist= 4.15D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.22D+00. Add virtual bond connecting atoms H11 and C5 Dist= 4.03D+00. Add virtual bond connecting atoms H11 and H7 Dist= 4.12D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. The following ModRedundant input section has been read: B 1 13 2.2000 B B 5 9 2.2000 B Iteration 1 RMS(Cart)= 0.00233785 RMS(Int)= 0.00093982 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00093982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3889 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2012 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3883 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.197 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1309 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.1796 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.2337 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3888 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.514 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3826 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 98.5158 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1034 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 77.5993 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 93.6817 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 124.2861 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.8467 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8672 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 121.4222 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 121.136 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 97.7251 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 85.7163 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 117.4417 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 93.9073 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 106.3917 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 101.0306 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 96.1771 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 85.6582 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 100.1158 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 84.422 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 117.5211 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 121.4044 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 121.0744 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 94.8196 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 124.2814 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 117.8491 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 117.8695 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 100.6166 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 97.3302 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 71.4013 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 121.3961 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 121.1407 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 117.4632 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9776 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0377 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0107 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9955 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 77.7203 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -102.2645 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -175.9448 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 60.1028 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.4685 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 67.6095 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.343 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.9143 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -53.4461 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.3986 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.0301 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -179.9097 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -0.0376 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -80.5021 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) -106.6187 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) 0.075 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) 179.9471 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) 99.4827 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,11) 73.3661 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,10) 178.2961 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) 54.5798 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,10) -59.251 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.0327 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,7) -21.1439 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,7) 69.2139 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,7) -110.6992 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -72.9916 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 106.9914 calculate D2E/DX2 analytically ! ! D33 D(8,9,12,13) -98.497 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,14) 81.486 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -179.9427 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) 0.0402 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) -0.0331 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) 179.9499 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) 74.5637 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) -179.9816 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) -0.0177 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) -105.4192 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 0.0354 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) 179.9994 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.561531 0.244644 0.569835 2 1 0 -2.448717 -0.303975 0.321754 3 1 0 -1.570459 1.305160 0.400745 4 6 0 -0.441173 -0.389356 1.091176 5 6 0 0.736845 0.260581 1.433380 6 1 0 -0.489479 -1.453612 1.239198 7 1 0 1.575741 -0.275562 1.831799 8 1 0 0.842633 1.321888 1.306555 9 6 0 1.593683 0.400957 -0.584788 10 1 0 2.504765 0.929590 -0.384535 11 1 0 1.553918 -0.638640 -0.317204 12 6 0 0.502848 1.033616 -1.166587 13 6 0 -0.703825 0.408388 -1.450792 14 1 0 0.599164 2.076199 -1.412817 15 1 0 -1.517011 0.942342 -1.901733 16 1 0 -0.857182 -0.630735 -1.226952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072205 0.000000 3 H 1.073949 1.834909 0.000000 4 C 1.388868 2.151635 2.150202 0.000000 5 C 2.455300 3.420853 2.735166 1.388253 0.000000 6 H 2.116935 2.449894 3.079342 1.075586 2.116609 7 H 3.421351 4.298523 3.800681 2.151607 1.072349 8 H 2.735547 3.800822 2.577555 2.150093 1.074080 9 C 3.363475 4.202350 3.435208 2.752106 2.197016 10 H 4.232581 5.153398 4.167154 3.549069 2.622581 11 H 3.357537 4.067106 3.749073 2.454805 2.130904 12 C 2.810569 3.565956 2.613210 2.830816 2.722530 13 C 2.201228 2.587282 2.232363 2.677123 3.227356 14 H 3.457471 4.238342 2.931002 3.664866 3.378797 15 H 2.568543 2.713905 2.331502 3.447949 4.082603 16 H 2.119160 2.244604 2.627899 2.367498 3.226877 6 7 8 9 10 6 H 0.000000 7 H 2.450329 0.000000 8 H 3.079360 1.834441 0.000000 9 C 3.332554 2.509561 2.233689 0.000000 10 H 4.157121 2.688423 2.403407 1.072205 0.000000 11 H 2.694817 2.179568 2.643140 1.074218 1.835208 12 C 3.599836 3.443163 2.512963 1.388765 2.151767 13 C 3.278572 4.054580 3.290741 2.455313 3.421054 14 H 4.547295 4.124563 2.832533 2.116869 2.450182 15 H 4.081894 4.998766 4.000636 3.421090 4.298457 16 H 2.625686 3.924439 3.622260 2.735599 3.800917 11 12 13 14 15 11 H 0.000000 12 C 2.150033 0.000000 13 C 2.734720 1.388432 0.000000 14 H 3.079330 1.075586 2.116794 0.000000 15 H 3.800110 2.151418 1.072252 2.450075 0.000000 16 H 2.577035 2.150207 1.073964 3.079445 1.834468 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 1.493764 -0.735746 0.286802 2 1 0 2.099336 -1.469947 -0.207017 3 1 0 1.065265 -1.002268 1.234811 4 6 0 1.270413 0.514425 -0.275461 5 6 0 0.498691 1.508753 0.310204 6 1 0 1.724996 0.725808 -1.227069 7 1 0 0.355460 2.458733 -0.166195 8 1 0 0.019970 1.353693 1.259114 9 6 0 -1.472147 0.743165 -0.286915 10 1 0 -2.119794 1.465021 0.170362 11 1 0 -0.951211 1.038265 -1.178816 12 6 0 -1.308778 -0.526391 0.251792 13 6 0 -0.486397 -1.505580 -0.289153 14 1 0 -1.854915 -0.766549 1.146747 15 1 0 -0.395006 -2.472214 0.165808 16 1 0 0.082627 -1.322303 -1.181353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5339780 3.8357472 2.3619296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5424294343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724476. 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) = -231.567379484 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700754. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.32D-02 7.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-05 9.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-07 7.89D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.35D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.31D-12 4.02D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.92D-14 2.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17477 -11.17177 -11.17048 -11.16698 -11.16010 Alpha occ. eigenvalues -- -11.15875 -1.09752 -1.03287 -0.95596 -0.87341 Alpha occ. eigenvalues -- -0.77117 -0.74719 -0.65990 -0.64247 -0.61473 Alpha occ. eigenvalues -- -0.58529 -0.54184 -0.52311 -0.51392 -0.50176 Alpha occ. eigenvalues -- -0.45814 -0.31240 -0.27025 Alpha virt. eigenvalues -- 0.12939 0.17507 0.27224 0.28391 0.29482 Alpha virt. eigenvalues -- 0.29740 0.32353 0.36034 0.36878 0.37396 Alpha virt. eigenvalues -- 0.38592 0.39390 0.41352 0.53154 0.55146 Alpha virt. eigenvalues -- 0.58505 0.58912 0.86433 0.90571 0.92369 Alpha virt. eigenvalues -- 0.93119 0.99193 1.00959 1.02403 1.06202 Alpha virt. eigenvalues -- 1.06554 1.07189 1.12910 1.17323 1.19411 Alpha virt. eigenvalues -- 1.21666 1.28503 1.30547 1.32430 1.34069 Alpha virt. eigenvalues -- 1.36841 1.37454 1.40849 1.42215 1.42979 Alpha virt. eigenvalues -- 1.48508 1.55608 1.64547 1.65239 1.72359 Alpha virt. eigenvalues -- 1.73483 1.84182 2.02274 2.21057 2.24900 Alpha virt. eigenvalues -- 2.57039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370641 0.392117 0.399837 0.441268 -0.092559 -0.039101 2 H 0.392117 0.456811 -0.019803 -0.047358 0.002312 -0.001200 3 H 0.399837 -0.019803 0.439579 -0.048777 0.001652 0.001774 4 C 0.441268 -0.047358 -0.048777 5.321841 0.442554 0.404214 5 C -0.092559 0.002312 0.001652 0.442554 5.381170 -0.038652 6 H -0.039101 -0.001200 0.001774 0.404214 -0.038652 0.452111 7 H 0.002337 -0.000044 -0.000003 -0.047349 0.392854 -0.001231 8 H 0.001581 0.000001 0.001283 -0.049232 0.401431 0.001785 9 C -0.010636 0.000047 0.000346 -0.039926 0.040396 0.000225 10 H 0.000041 0.000000 0.000001 0.000994 -0.003074 -0.000007 11 H 0.000349 -0.000002 0.000033 -0.010928 -0.023672 0.000547 12 C -0.031922 0.000893 -0.005951 -0.039393 -0.041928 0.000191 13 C 0.038498 -0.005260 -0.016173 -0.050069 -0.015775 0.000260 14 H 0.000157 -0.000006 0.000322 0.000040 0.000226 0.000002 15 H -0.004116 -0.000120 -0.001148 0.001164 0.000114 -0.000010 16 H -0.025430 -0.001242 0.001235 -0.014474 0.000506 0.000509 7 8 9 10 11 12 1 C 0.002337 0.001581 -0.010636 0.000041 0.000349 -0.031922 2 H -0.000044 0.000001 0.000047 0.000000 -0.000002 0.000893 3 H -0.000003 0.001283 0.000346 0.000001 0.000033 -0.005951 4 C -0.047349 -0.049232 -0.039926 0.000994 -0.010928 -0.039393 5 C 0.392854 0.401431 0.040396 -0.003074 -0.023672 -0.041928 6 H -0.001231 0.001785 0.000225 -0.000007 0.000547 0.000191 7 H 0.458462 -0.019819 -0.007114 -0.000145 -0.001780 0.001096 8 H -0.019819 0.443110 -0.017560 -0.000793 0.001330 -0.008209 9 C -0.007114 -0.017560 5.367330 0.391819 0.404648 0.437627 10 H -0.000145 -0.000793 0.391819 0.457073 -0.020508 -0.046634 11 H -0.001780 0.001330 0.404648 -0.020508 0.449358 -0.049526 12 C 0.001096 -0.008209 0.437627 -0.046634 -0.049526 5.292360 13 C 0.000126 0.000572 -0.091438 0.002295 0.001821 0.442622 14 H -0.000011 0.000353 -0.038863 -0.001283 0.001777 0.404904 15 H 0.000000 -0.000001 0.002315 -0.000043 -0.000001 -0.046588 16 H -0.000006 0.000055 0.001801 0.000002 0.001278 -0.050003 13 14 15 16 1 C 0.038498 0.000157 -0.004116 -0.025430 2 H -0.005260 -0.000006 -0.000120 -0.001242 3 H -0.016173 0.000322 -0.001148 0.001235 4 C -0.050069 0.000040 0.001164 -0.014474 5 C -0.015775 0.000226 0.000114 0.000506 6 H 0.000260 0.000002 -0.000010 0.000509 7 H 0.000126 -0.000011 0.000000 -0.000006 8 H 0.000572 0.000353 -0.000001 0.000055 9 C -0.091438 -0.038863 0.002315 0.001801 10 H 0.002295 -0.001283 -0.000043 0.000002 11 H 0.001821 0.001777 -0.000001 0.001278 12 C 0.442622 0.404904 -0.046588 -0.050003 13 C 5.376819 -0.038287 0.392409 0.407129 14 H -0.038287 0.452270 -0.001314 0.001786 15 H 0.392409 -0.001314 0.458610 -0.020549 16 H 0.407129 0.001786 -0.020549 0.452825 Mulliken charges: 1 1 C -0.443062 2 H 0.222853 3 H 0.245793 4 C -0.264568 5 C -0.447556 6 H 0.218584 7 H 0.222627 8 H 0.244114 9 C -0.441017 10 H 0.220264 11 H 0.245273 12 C -0.259539 13 C -0.445551 14 H 0.217928 15 H 0.219278 16 H 0.244579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025584 4 C -0.045985 5 C 0.019185 9 C 0.024521 12 C -0.041612 13 C 0.018306 APT charges: 1 1 C -0.836168 2 H 0.538460 3 H 0.324315 4 C -0.518009 5 C -0.835234 6 H 0.493350 7 H 0.518026 8 H 0.321113 9 C -0.827206 10 H 0.549123 11 H 0.301498 12 C -0.539812 13 C -0.832491 14 H 0.511179 15 H 0.531605 16 H 0.300251 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026607 4 C -0.024659 5 C 0.003905 9 C 0.023415 12 C -0.028633 13 C -0.000635 Electronic spatial extent (au): = 584.2342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0529 Y= 0.0272 Z= 0.0680 Tot= 0.0903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1729 YY= -36.7813 ZZ= -38.3678 XY= -3.8076 XZ= -4.3194 YZ= -1.9731 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7322 YY= 2.6594 ZZ= 1.0729 XY= -3.8076 XZ= -4.3194 YZ= -1.9731 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1865 YYY= 0.0423 ZZZ= 0.5008 XYY= -0.1722 XXY= -0.6092 XXZ= 0.5051 XZZ= 0.7060 YZZ= 0.2629 YYZ= 0.1697 XYZ= 0.1907 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.3912 YYYY= -318.2001 ZZZZ= -87.9740 XXXY= -18.4994 XXXZ= -21.9707 YYYX= -13.3356 YYYZ= -10.5844 ZZZX= -8.6435 ZZZY= -4.0198 XXYY= -120.1267 XXZZ= -79.8552 YYZZ= -71.4679 XXYZ= -2.0388 YYXZ= -7.5891 ZZXY= -1.7328 N-N= 2.295424294343D+02 E-N=-9.971780017534D+02 KE= 2.311679815155D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.856 -3.668 76.150 -2.619 -1.552 42.714 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029726294 0.006164506 -0.017487857 2 1 -0.001307275 0.000868600 0.003933443 3 1 -0.010028258 -0.000974613 0.023221401 4 6 -0.015694064 0.014061351 0.045041825 5 6 -0.004008503 0.004659732 -0.029308336 6 1 0.000480356 -0.000996774 -0.001498676 7 1 -0.003293994 0.001527203 0.007561697 8 1 -0.008002210 -0.001430022 0.024806323 9 6 -0.027250790 -0.004213772 0.019745042 10 1 0.001027529 -0.000842276 -0.002724251 11 1 0.013503670 -0.000654304 -0.029477931 12 6 0.010134521 -0.014031328 -0.034282964 13 6 0.003267921 -0.003362371 0.026585177 14 1 -0.000552115 0.000921614 0.001661618 15 1 0.002144913 -0.001486608 -0.005282256 16 1 0.009852005 -0.000210938 -0.032494256 ------------------------------------------------------------------- Cartesian Forces: Max 0.045041825 RMS 0.015557285 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026261649 RMS 0.007314878 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05355 0.00691 0.00705 0.01187 0.01413 Eigenvalues --- 0.01459 0.01854 0.02164 0.02312 0.02501 Eigenvalues --- 0.02768 0.03494 0.03860 0.04230 0.04938 Eigenvalues --- 0.05514 0.06063 0.06221 0.06827 0.07268 Eigenvalues --- 0.07510 0.08935 0.10573 0.12248 0.14327 Eigenvalues --- 0.14958 0.15131 0.17053 0.32398 0.33003 Eigenvalues --- 0.36095 0.37470 0.38840 0.39019 0.39862 Eigenvalues --- 0.39907 0.40287 0.40370 0.40442 0.44451 Eigenvalues --- 0.48960 0.53771 Eigenvectors required to have negative eigenvalues: R4 R9 A16 A20 A25 1 -0.50794 0.39875 -0.17782 -0.16346 0.16344 D30 A31 D21 A5 D41 1 0.16302 0.15835 -0.15098 0.14748 -0.14482 RFO step: Lambda0=9.899313178D-05 Lambda=-4.20665825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.04289837 RMS(Int)= 0.00230640 Iteration 2 RMS(Cart)= 0.00176952 RMS(Int)= 0.00123271 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00123271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00027 0.00000 0.00017 0.00017 2.02635 R2 2.02947 -0.00454 0.00000 -0.00430 -0.00430 2.02517 R3 2.62458 -0.01497 0.00000 -0.01773 -0.01807 2.60651 R4 4.15972 0.02626 0.00000 0.00460 0.00427 4.16399 R5 2.62342 -0.01902 0.00000 -0.01686 -0.01666 2.60676 R6 2.03256 0.00076 0.00000 0.00040 0.00040 2.03297 R7 2.02645 -0.00220 0.00000 -0.00166 -0.00215 2.02429 R8 2.02972 -0.00955 0.00000 -0.01193 -0.01138 2.01834 R9 4.15176 0.00032 0.00000 -0.04670 -0.04587 4.10588 R10 4.02683 0.01190 0.00000 0.10495 0.10476 4.13158 R11 4.11879 0.00825 0.00000 0.09893 0.09877 4.21756 R12 4.22106 0.01220 0.00000 0.11753 0.11710 4.33816 R13 2.02617 -0.00005 0.00000 0.00076 0.00076 2.02693 R14 2.02998 -0.00916 0.00000 -0.01436 -0.01376 2.01622 R15 2.62439 -0.01148 0.00000 -0.01352 -0.01318 2.61121 R16 2.62376 -0.01302 0.00000 -0.01547 -0.01568 2.60808 R17 2.03256 0.00046 0.00000 0.00043 0.00043 2.03299 R18 2.02626 -0.00015 0.00000 0.00001 0.00001 2.02627 R19 2.02950 -0.00798 0.00000 -0.00415 -0.00415 2.02535 A1 2.05101 -0.00089 0.00000 -0.00124 -0.00437 2.04663 A2 2.11853 -0.00237 0.00000 -0.00527 -0.00657 2.11195 A3 1.71943 -0.00102 0.00000 -0.00018 -0.00021 1.71922 A4 2.11365 0.00325 0.00000 0.00643 0.00107 2.11472 A5 1.35436 0.01472 0.00000 0.10977 0.10955 1.46392 A6 1.63505 0.00314 0.00000 0.02219 0.02238 1.65743 A7 2.16920 -0.00486 0.00000 -0.01447 -0.01582 2.15338 A8 2.05681 0.00235 0.00000 0.00661 0.00633 2.06315 A9 2.05717 0.00252 0.00000 0.00784 0.00757 2.06474 A10 2.11922 -0.00116 0.00000 -0.00418 -0.00551 2.11371 A11 2.11422 0.00023 0.00000 0.00152 -0.00078 2.11344 A12 1.70562 0.00322 0.00000 0.01162 0.01160 1.71723 A13 1.49603 0.00539 0.00000 0.01840 0.01929 1.51533 A14 2.04974 0.00095 0.00000 0.00287 0.00055 2.05029 A15 1.63899 -0.00087 0.00000 0.00760 0.00765 1.64664 A16 1.85688 0.00439 0.00000 0.07700 0.07640 1.93328 A17 1.76332 -0.00311 0.00000 -0.01177 -0.01162 1.75169 A18 1.67861 0.00430 0.00000 0.02468 0.02415 1.70275 A19 1.49502 -0.00136 0.00000 -0.00962 -0.00907 1.48595 A20 1.74735 0.00337 0.00000 0.06525 0.06430 1.81165 A21 1.47344 0.00512 0.00000 0.02971 0.02971 1.50316 A22 2.05113 -0.00326 0.00000 -0.01376 -0.01551 2.03562 A23 2.11891 -0.00133 0.00000 -0.00400 -0.00483 2.11407 A24 2.11315 0.00460 0.00000 0.01789 0.01617 2.12932 A25 1.65491 -0.00296 0.00000 -0.06369 -0.06279 1.59213 A26 2.16912 -0.00055 0.00000 -0.00569 -0.00653 2.16259 A27 2.05685 0.00020 0.00000 0.00045 0.00025 2.05711 A28 2.05721 0.00034 0.00000 0.00523 0.00499 2.06220 A29 1.75609 -0.00877 0.00000 -0.01794 -0.01790 1.73819 A30 1.69873 0.00601 0.00000 0.02175 0.02185 1.72058 A31 1.24619 0.02193 0.00000 0.13951 0.13967 1.38586 A32 2.11876 -0.00182 0.00000 -0.00460 -0.00600 2.11276 A33 2.11430 0.00187 0.00000 0.00128 -0.00232 2.11198 A34 2.05012 -0.00006 0.00000 0.00324 -0.00305 2.04707 D1 -3.14120 0.00087 0.00000 -0.00171 -0.00166 3.14032 D2 0.00066 0.00706 0.00000 0.06595 0.06581 0.06647 D3 -0.00019 -0.01835 0.00000 -0.15598 -0.15574 -0.15593 D4 -3.14151 -0.01217 0.00000 -0.08832 -0.08827 3.05340 D5 1.35648 0.00055 0.00000 -0.01461 -0.01428 1.34219 D6 -1.78485 0.00673 0.00000 0.05305 0.05319 -1.73166 D7 -3.07082 -0.00303 0.00000 -0.01742 -0.01709 -3.08790 D8 1.04899 -0.00052 0.00000 -0.01432 -0.01234 1.03665 D9 -0.98556 0.00196 0.00000 -0.00754 -0.00805 -0.99361 D10 1.18001 -0.00314 0.00000 -0.02253 -0.02205 1.15796 D11 -0.98337 -0.00063 0.00000 -0.01943 -0.01731 -1.00068 D12 -3.01792 0.00185 0.00000 -0.01265 -0.01302 -3.03094 D13 -0.93281 -0.00494 0.00000 -0.01801 -0.01884 -0.95165 D14 -3.09619 -0.00243 0.00000 -0.01491 -0.01409 -3.11028 D15 1.15244 0.00004 0.00000 -0.00812 -0.00980 1.14264 D16 -3.14002 0.00208 0.00000 0.01925 0.01892 -3.12109 D17 -0.00066 0.01343 0.00000 0.13873 0.13903 0.13838 D18 -1.40503 0.00282 0.00000 0.03480 0.03414 -1.37088 D19 -1.86085 0.00499 0.00000 0.03710 0.03729 -1.82355 D20 0.00131 -0.00411 0.00000 -0.04842 -0.04861 -0.04730 D21 3.14067 0.00725 0.00000 0.07106 0.07150 -3.07101 D22 1.73630 -0.00337 0.00000 -0.03287 -0.03339 1.70291 D23 1.28048 -0.00120 0.00000 -0.03058 -0.03024 1.25024 D24 3.11185 -0.00075 0.00000 -0.00669 -0.00662 3.10523 D25 0.95260 0.00014 0.00000 -0.00699 -0.00581 0.94679 D26 -1.03412 -0.00158 0.00000 -0.00747 -0.00860 -1.04272 D27 3.08980 -0.00069 0.00000 -0.00776 -0.00778 3.08202 D28 -0.36903 0.00368 0.00000 0.02525 0.02554 -0.34349 D29 1.20801 0.00329 0.00000 0.04584 0.04485 1.25286 D30 -1.93207 -0.00518 0.00000 -0.05216 -0.05371 -1.98577 D31 -1.27394 -0.00218 0.00000 0.00636 0.00550 -1.26844 D32 1.86735 -0.00667 0.00000 -0.04906 -0.04964 1.81771 D33 -1.71910 0.00096 0.00000 0.01335 0.01356 -1.70554 D34 1.42220 -0.00353 0.00000 -0.04207 -0.04158 1.38062 D35 -3.14059 -0.00091 0.00000 0.00523 0.00486 -3.13573 D36 0.00070 -0.00540 0.00000 -0.05019 -0.05028 -0.04958 D37 -0.00058 0.00790 0.00000 0.10704 0.10778 0.10721 D38 3.14072 0.00341 0.00000 0.05163 0.05264 -3.08983 D39 1.30138 -0.00076 0.00000 -0.01261 -0.01208 1.28930 D40 -3.14127 -0.00006 0.00000 0.00010 0.00031 -3.14096 D41 -0.00031 -0.02139 0.00000 -0.16537 -0.16490 -0.16521 D42 -1.83991 0.00373 0.00000 0.04281 0.04321 -1.79670 D43 0.00062 0.00443 0.00000 0.05553 0.05561 0.05622 D44 3.14158 -0.01690 0.00000 -0.10995 -0.10961 3.03197 Item Value Threshold Converged? Maximum Force 0.026262 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.239165 0.001800 NO RMS Displacement 0.042660 0.001200 NO Predicted change in Energy=-2.335133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.537701 0.269110 0.573925 2 1 0 -2.436703 -0.268716 0.345111 3 1 0 -1.572149 1.337568 0.498457 4 6 0 -0.443523 -0.373351 1.114759 5 6 0 0.736588 0.269389 1.426327 6 1 0 -0.492644 -1.440272 1.243651 7 1 0 1.570778 -0.269271 1.828153 8 1 0 0.814974 1.333395 1.376388 9 6 0 1.569232 0.391996 -0.576789 10 1 0 2.478246 0.924653 -0.375647 11 1 0 1.572513 -0.654734 -0.370144 12 6 0 0.495025 1.015473 -1.182351 13 6 0 -0.702129 0.388046 -1.461519 14 1 0 0.581989 2.064673 -1.403690 15 1 0 -1.506553 0.916551 -1.934081 16 1 0 -0.807724 -0.673024 -1.353513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072296 0.000000 3 H 1.071674 1.830606 0.000000 4 C 1.379305 2.139176 2.140297 0.000000 5 C 2.428781 3.395344 2.707806 1.379439 0.000000 6 H 2.112502 2.441165 3.071977 1.075800 2.113604 7 H 3.394935 4.273093 3.772004 2.139433 1.071211 8 H 2.704021 3.768780 2.543450 2.136645 1.068058 9 C 3.315460 4.163407 3.452323 2.738298 2.172741 10 H 4.178427 5.108850 4.164163 3.527444 2.590339 11 H 3.379080 4.090771 3.822647 2.519626 2.186340 12 C 2.788106 3.546450 2.683667 2.843663 2.724003 13 C 2.203488 2.589207 2.345215 2.698853 3.228566 14 H 3.409999 4.197084 2.964314 3.652153 3.354988 15 H 2.590414 2.732170 2.469574 3.476968 4.091801 16 H 2.266165 2.387962 2.838419 2.512929 3.316708 6 7 8 9 10 6 H 0.000000 7 H 2.443480 0.000000 8 H 3.069319 1.828626 0.000000 9 C 3.304927 2.494198 2.295656 0.000000 10 H 4.128097 2.665649 2.450137 1.072608 0.000000 11 H 2.736106 2.231836 2.752617 1.066938 1.820672 12 C 3.590496 3.445424 2.598189 1.381792 2.142938 13 C 3.271785 4.052174 3.353954 2.437589 3.403211 14 H 4.521935 4.107287 2.884074 2.110986 2.439735 15 H 4.084190 5.003053 4.064782 3.402624 4.278715 16 H 2.726391 3.992905 3.756492 2.717993 3.782379 11 12 13 14 15 11 H 0.000000 12 C 2.147149 0.000000 13 C 2.729924 1.380137 0.000000 14 H 3.073195 1.075814 2.112672 0.000000 15 H 3.794137 2.140373 1.072255 2.441619 0.000000 16 H 2.575437 2.139503 1.071767 3.070636 1.830893 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 1.347261 -0.938555 0.286448 2 1 0 1.837017 -1.762876 -0.193608 3 1 0 0.987482 -1.094540 1.283801 4 6 0 1.343062 0.316448 -0.285768 5 6 0 0.727806 1.409902 0.287531 6 1 0 1.790489 0.434002 -1.257023 7 1 0 0.731181 2.364645 -0.198213 8 1 0 0.325711 1.361296 1.275814 9 6 0 -1.321120 0.949018 -0.269505 10 1 0 -1.836283 1.766294 0.196493 11 1 0 -0.849215 1.151981 -1.204636 12 6 0 -1.372344 -0.324743 0.263653 13 6 0 -0.727135 -1.415050 -0.283807 14 1 0 -1.906982 -0.462186 1.187041 15 1 0 -0.798717 -2.384618 0.168460 16 1 0 -0.265870 -1.356121 -1.249439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604228 3.8331556 2.3777850 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8761701429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996915 0.003912 -0.006614 0.078108 Ang= 9.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. 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) = -231.590636476 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018220959 0.004340057 -0.019988944 2 1 -0.001443854 0.001158657 0.002632752 3 1 -0.006641020 -0.000867054 0.014803833 4 6 -0.012891186 0.006512733 0.034110798 5 6 0.003249807 0.003586529 -0.024075363 6 1 0.000750722 -0.000582580 -0.001986228 7 1 -0.001711374 0.001496911 0.007456166 8 1 -0.005294266 0.001950880 0.018791845 9 6 -0.017836540 -0.001432807 0.021686527 10 1 0.001026111 -0.000517217 -0.002624980 11 1 0.009729762 -0.004772241 -0.024168135 12 6 0.009839764 -0.007012182 -0.028731337 13 6 -0.002778054 -0.004051767 0.023487781 14 1 -0.000953253 0.000748067 0.002194118 15 1 0.000998116 -0.001334237 -0.003544609 16 1 0.005734305 0.000776250 -0.020044224 ------------------------------------------------------------------- Cartesian Forces: Max 0.034110798 RMS 0.012037235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014011625 RMS 0.004308841 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05332 0.00698 0.00939 0.01224 0.01416 Eigenvalues --- 0.01483 0.01855 0.02156 0.02303 0.02501 Eigenvalues --- 0.02764 0.03484 0.03850 0.04256 0.04933 Eigenvalues --- 0.05500 0.06060 0.06219 0.06807 0.07251 Eigenvalues --- 0.07491 0.08912 0.10381 0.12164 0.14290 Eigenvalues --- 0.14914 0.15096 0.17004 0.32378 0.32947 Eigenvalues --- 0.36074 0.37450 0.38836 0.39019 0.39859 Eigenvalues --- 0.39906 0.40286 0.40370 0.40443 0.44411 Eigenvalues --- 0.48955 0.53843 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A20 1 0.50257 -0.40287 0.18087 -0.16956 0.16435 A25 D21 A31 A5 D16 1 -0.16262 0.15461 -0.15440 -0.14491 -0.14310 RFO step: Lambda0=7.485510173D-05 Lambda=-2.70119499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03390967 RMS(Int)= 0.00189577 Iteration 2 RMS(Cart)= 0.00141230 RMS(Int)= 0.00111708 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00111708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02635 0.00007 0.00000 0.00064 0.00064 2.02699 R2 2.02517 -0.00169 0.00000 -0.00049 -0.00049 2.02468 R3 2.60651 -0.00503 0.00000 -0.00098 -0.00127 2.60524 R4 4.16399 0.01155 0.00000 -0.06200 -0.06224 4.10175 R5 2.60676 -0.00651 0.00000 -0.00428 -0.00396 2.60280 R6 2.03297 0.00031 0.00000 -0.00035 -0.00035 2.03262 R7 2.02429 -0.00067 0.00000 -0.00015 -0.00064 2.02365 R8 2.01834 -0.00350 0.00000 -0.00155 -0.00090 2.01744 R9 4.10588 -0.00154 0.00000 -0.06473 -0.06440 4.04149 R10 4.13158 0.00837 0.00000 0.10580 0.10577 4.23735 R11 4.21756 0.00693 0.00000 0.11833 0.11832 4.33588 R12 4.33816 0.00880 0.00000 0.10386 0.10342 4.44159 R13 2.02693 0.00012 0.00000 0.00075 0.00075 2.02768 R14 2.01622 -0.00324 0.00000 -0.00286 -0.00213 2.01409 R15 2.61121 -0.00374 0.00000 -0.00515 -0.00487 2.60634 R16 2.60808 -0.00431 0.00000 -0.00082 -0.00114 2.60694 R17 2.03299 0.00020 0.00000 -0.00026 -0.00026 2.03273 R18 2.02627 0.00016 0.00000 0.00067 0.00067 2.02694 R19 2.02535 -0.00335 0.00000 0.00006 0.00006 2.02541 A1 2.04663 -0.00106 0.00000 -0.00628 -0.00901 2.03762 A2 2.11195 -0.00128 0.00000 -0.00484 -0.00598 2.10598 A3 1.71922 -0.00019 0.00000 0.00284 0.00271 1.72193 A4 2.11472 0.00073 0.00000 -0.00724 -0.01189 2.10283 A5 1.46392 0.00915 0.00000 0.09350 0.09388 1.55780 A6 1.65743 0.00197 0.00000 0.02591 0.02613 1.68356 A7 2.15338 -0.00263 0.00000 -0.01383 -0.01524 2.13815 A8 2.06315 0.00118 0.00000 0.00445 0.00392 2.06707 A9 2.06474 0.00116 0.00000 0.00513 0.00467 2.06941 A10 2.11371 -0.00086 0.00000 -0.00625 -0.00783 2.10588 A11 2.11344 -0.00013 0.00000 -0.00385 -0.00645 2.10698 A12 1.71723 0.00192 0.00000 0.01136 0.01145 1.72867 A13 1.51533 0.00299 0.00000 0.01288 0.01396 1.52928 A14 2.05029 0.00008 0.00000 -0.00244 -0.00526 2.04504 A15 1.64664 0.00007 0.00000 0.01351 0.01341 1.66006 A16 1.93328 0.00461 0.00000 0.08111 0.08039 2.01367 A17 1.75169 -0.00156 0.00000 -0.00644 -0.00635 1.74534 A18 1.70275 0.00272 0.00000 0.02119 0.02089 1.72364 A19 1.48595 -0.00089 0.00000 -0.00400 -0.00341 1.48254 A20 1.81165 0.00374 0.00000 0.07630 0.07559 1.88725 A21 1.50316 0.00327 0.00000 0.02463 0.02481 1.52796 A22 2.03562 -0.00191 0.00000 -0.00922 -0.01140 2.02423 A23 2.11407 -0.00082 0.00000 -0.00392 -0.00505 2.10903 A24 2.12932 0.00210 0.00000 0.00352 0.00119 2.13051 A25 1.59213 -0.00355 0.00000 -0.07790 -0.07687 1.51526 A26 2.16259 -0.00056 0.00000 -0.01087 -0.01203 2.15056 A27 2.05711 0.00011 0.00000 0.00244 0.00218 2.05929 A28 2.06220 0.00027 0.00000 0.00542 0.00507 2.06727 A29 1.73819 -0.00404 0.00000 -0.00323 -0.00303 1.73516 A30 1.72058 0.00317 0.00000 0.01538 0.01527 1.73585 A31 1.38586 0.01322 0.00000 0.11799 0.11833 1.50418 A32 2.11276 -0.00119 0.00000 -0.00559 -0.00672 2.10605 A33 2.11198 0.00056 0.00000 -0.00863 -0.01240 2.09959 A34 2.04707 -0.00127 0.00000 -0.00642 -0.01087 2.03620 D1 3.14032 0.00012 0.00000 -0.00394 -0.00396 3.13636 D2 0.06647 0.00508 0.00000 0.07088 0.07064 0.13711 D3 -0.15593 -0.01252 0.00000 -0.14728 -0.14657 -0.30250 D4 3.05340 -0.00757 0.00000 -0.07247 -0.07196 2.98144 D5 1.34219 -0.00061 0.00000 -0.02271 -0.02239 1.31981 D6 -1.73166 0.00435 0.00000 0.05211 0.05222 -1.67944 D7 -3.08790 -0.00179 0.00000 -0.01538 -0.01524 -3.10314 D8 1.03665 -0.00030 0.00000 -0.01320 -0.01189 1.02476 D9 -0.99361 0.00042 0.00000 -0.01353 -0.01345 -1.00706 D10 1.15796 -0.00176 0.00000 -0.01950 -0.01917 1.13879 D11 -1.00068 -0.00028 0.00000 -0.01732 -0.01583 -1.01650 D12 -3.03094 0.00045 0.00000 -0.01765 -0.01738 -3.04833 D13 -0.95165 -0.00269 0.00000 -0.01379 -0.01450 -0.96615 D14 -3.11028 -0.00121 0.00000 -0.01161 -0.01116 -3.12144 D15 1.14264 -0.00049 0.00000 -0.01194 -0.01272 1.12992 D16 -3.12109 0.00135 0.00000 0.01856 0.01843 -3.10266 D17 0.13838 0.01061 0.00000 0.14688 0.14699 0.28537 D18 -1.37088 0.00244 0.00000 0.04037 0.03966 -1.33122 D19 -1.82355 0.00330 0.00000 0.04356 0.04402 -1.77953 D20 -0.04730 -0.00361 0.00000 -0.05635 -0.05630 -0.10360 D21 -3.07101 0.00565 0.00000 0.07198 0.07226 -2.99875 D22 1.70291 -0.00251 0.00000 -0.03454 -0.03507 1.66784 D23 1.25024 -0.00165 0.00000 -0.03135 -0.03071 1.21953 D24 3.10523 -0.00052 0.00000 -0.00174 -0.00170 3.10354 D25 0.94679 -0.00006 0.00000 -0.00233 -0.00101 0.94578 D26 -1.04272 -0.00103 0.00000 -0.00307 -0.00440 -1.04712 D27 3.08202 -0.00057 0.00000 -0.00366 -0.00371 3.07831 D28 -0.34349 0.00239 0.00000 0.01757 0.01754 -0.32595 D29 1.25286 0.00276 0.00000 0.04935 0.04841 1.30127 D30 -1.98577 -0.00461 0.00000 -0.06251 -0.06356 -2.04933 D31 -1.26844 -0.00072 0.00000 0.01386 0.01311 -1.25533 D32 1.81771 -0.00449 0.00000 -0.05101 -0.05153 1.76618 D33 -1.70554 0.00071 0.00000 0.01984 0.02037 -1.68517 D34 1.38062 -0.00306 0.00000 -0.04502 -0.04427 1.33634 D35 -3.13573 -0.00040 0.00000 0.00869 0.00846 -3.12727 D36 -0.04958 -0.00417 0.00000 -0.05617 -0.05618 -0.10576 D37 0.10721 0.00735 0.00000 0.12578 0.12610 0.23330 D38 -3.08983 0.00358 0.00000 0.06092 0.06146 -3.02837 D39 1.28930 -0.00084 0.00000 -0.01593 -0.01554 1.27375 D40 -3.14096 -0.00013 0.00000 -0.00133 -0.00138 3.14085 D41 -0.16521 -0.01401 0.00000 -0.15134 -0.15060 -0.31581 D42 -1.79670 0.00295 0.00000 0.04920 0.04946 -1.74724 D43 0.05622 0.00366 0.00000 0.06380 0.06363 0.11985 D44 3.03197 -0.01023 0.00000 -0.08622 -0.08559 2.94638 Item Value Threshold Converged? Maximum Force 0.014012 0.000450 NO RMS Force 0.004309 0.000300 NO Maximum Displacement 0.168244 0.001800 NO RMS Displacement 0.033688 0.001200 NO Predicted change in Energy=-1.485015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517425 0.290420 0.558617 2 1 0 -2.426579 -0.237951 0.346933 3 1 0 -1.571469 1.360463 0.563216 4 6 0 -0.444522 -0.358118 1.132122 5 6 0 0.742208 0.281412 1.414515 6 1 0 -0.492121 -1.426865 1.243759 7 1 0 1.569056 -0.259318 1.827673 8 1 0 0.794239 1.347374 1.441867 9 6 0 1.549177 0.381568 -0.563526 10 1 0 2.459443 0.914479 -0.366659 11 1 0 1.588217 -0.674965 -0.428734 12 6 0 0.489005 1.000963 -1.191715 13 6 0 -0.708437 0.368169 -1.454039 14 1 0 0.564695 2.055944 -1.387580 15 1 0 -1.506856 0.889801 -1.944871 16 1 0 -0.768412 -0.701890 -1.442544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072636 0.000000 3 H 1.071417 1.825628 0.000000 4 C 1.378633 2.135301 2.132412 0.000000 5 C 2.416315 3.383885 2.691126 1.377342 0.000000 6 H 2.114175 2.441299 3.065506 1.075616 2.114459 7 H 3.382170 4.261237 3.753057 2.132615 1.070872 8 H 2.690924 3.753105 2.523643 2.130533 1.067581 9 C 3.266736 4.125455 3.459223 2.719778 2.138663 10 H 4.130504 5.070554 4.160748 3.506973 2.553870 11 H 3.398800 4.112326 3.887229 2.582381 2.242311 12 C 2.755775 3.521785 2.730307 2.849349 2.715567 13 C 2.170551 2.561814 2.408068 2.699143 3.215665 14 H 3.352609 4.149483 2.975315 3.632507 3.321477 15 H 2.574262 2.714789 2.552685 3.486221 4.088264 16 H 2.355917 2.483341 2.986850 2.617630 3.378112 6 7 8 9 10 6 H 0.000000 7 H 2.439789 0.000000 8 H 3.064371 1.825005 0.000000 9 C 3.271637 2.475675 2.350386 0.000000 10 H 4.097203 2.643044 2.496211 1.073003 0.000000 11 H 2.773156 2.294450 2.866950 1.065811 1.813620 12 C 3.576100 3.445508 2.673747 1.379216 2.137949 13 C 3.247623 4.043556 3.406340 2.426935 3.393570 14 H 4.491188 4.087423 2.925838 2.109930 2.436245 15 H 4.069888 5.001379 4.120000 3.392013 4.268828 16 H 2.796096 4.044001 3.867969 2.705138 3.766859 11 12 13 14 15 11 H 0.000000 12 C 2.144561 0.000000 13 C 2.722866 1.379532 0.000000 14 H 3.069991 1.075675 2.115152 0.000000 15 H 3.785055 2.136132 1.072608 2.441678 0.000000 16 H 2.565587 2.131600 1.071799 3.063632 1.825133 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 1.231455 -1.046965 0.283112 2 1 0 1.651214 -1.916126 -0.184766 3 1 0 0.952008 -1.141316 1.313132 4 6 0 1.371029 0.197972 -0.292456 5 6 0 0.842634 1.337835 0.271975 6 1 0 1.795351 0.261550 -1.278792 7 1 0 0.938261 2.284909 -0.218610 8 1 0 0.531618 1.346987 1.293206 9 6 0 -1.209951 1.055029 -0.257928 10 1 0 -1.643786 1.917613 0.210121 11 1 0 -0.812140 1.204682 -1.235324 12 6 0 -1.392388 -0.204557 0.273483 13 6 0 -0.844184 -1.344103 -0.277895 14 1 0 -1.895851 -0.284781 1.220672 15 1 0 -1.012167 -2.304040 0.170202 16 1 0 -0.496079 -1.340741 -1.291584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5729217 3.8699150 2.4031425 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 230.3398313258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998957 0.002281 -0.005149 0.045312 Ang= 5.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724534. 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) = -231.605125802 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011965470 0.002289611 -0.017210349 2 1 -0.001385326 0.001013615 0.001874370 3 1 -0.004525397 -0.000646643 0.008216849 4 6 -0.009726733 0.003093325 0.024768705 5 6 0.003944574 0.002482749 -0.018014887 6 1 0.000848674 -0.000448438 -0.002079196 7 1 -0.000578028 0.001289412 0.006762390 8 1 -0.002906886 0.001963797 0.012772439 9 6 -0.012017866 -0.000453665 0.019172526 10 1 0.000976001 -0.000236422 -0.002298900 11 1 0.006806526 -0.004624972 -0.018639414 12 6 0.008599707 -0.003220257 -0.022507690 13 6 -0.003667500 -0.003426091 0.018678247 14 1 -0.001177973 0.000651408 0.002357344 15 1 0.000351080 -0.000866415 -0.002346424 16 1 0.002493678 0.001138987 -0.011506011 ------------------------------------------------------------------- Cartesian Forces: Max 0.024768705 RMS 0.008995513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008555318 RMS 0.002613289 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.05304 0.00692 0.01061 0.01310 0.01418 Eigenvalues --- 0.01522 0.01886 0.02144 0.02290 0.02513 Eigenvalues --- 0.02746 0.03460 0.03821 0.04346 0.04915 Eigenvalues --- 0.05477 0.06060 0.06214 0.06752 0.07208 Eigenvalues --- 0.07426 0.08861 0.10322 0.11999 0.14237 Eigenvalues --- 0.14778 0.14974 0.16887 0.32330 0.32758 Eigenvalues --- 0.35988 0.37371 0.38825 0.39018 0.39858 Eigenvalues --- 0.39906 0.40286 0.40368 0.40446 0.44317 Eigenvalues --- 0.48942 0.53964 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A20 1 0.50004 -0.40657 0.18205 -0.17266 0.16403 A25 D21 A31 A5 D16 1 -0.16026 0.15563 -0.15371 -0.14484 -0.14296 RFO step: Lambda0=2.634183658D-05 Lambda=-1.62232286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.02687392 RMS(Int)= 0.00153624 Iteration 2 RMS(Cart)= 0.00109791 RMS(Int)= 0.00096628 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00096628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02699 0.00030 0.00000 0.00174 0.00174 2.02873 R2 2.02468 -0.00038 0.00000 0.00117 0.00117 2.02585 R3 2.60524 -0.00093 0.00000 0.00720 0.00704 2.61228 R4 4.10175 0.00364 0.00000 -0.09433 -0.09452 4.00723 R5 2.60280 -0.00135 0.00000 0.00167 0.00190 2.60470 R6 2.03262 0.00019 0.00000 -0.00042 -0.00042 2.03220 R7 2.02365 0.00029 0.00000 0.00187 0.00150 2.02516 R8 2.01744 -0.00092 0.00000 0.00279 0.00317 2.02060 R9 4.04149 -0.00177 0.00000 -0.06711 -0.06705 3.97444 R10 4.23735 0.00565 0.00000 0.10880 0.10876 4.34611 R11 4.33588 0.00572 0.00000 0.14523 0.14528 4.48116 R12 4.44159 0.00549 0.00000 0.07736 0.07715 4.51874 R13 2.02768 0.00029 0.00000 0.00111 0.00111 2.02879 R14 2.01409 -0.00072 0.00000 0.00282 0.00352 2.01761 R15 2.60634 -0.00047 0.00000 -0.00065 -0.00050 2.60584 R16 2.60694 -0.00055 0.00000 0.00651 0.00628 2.61322 R17 2.03273 0.00013 0.00000 -0.00052 -0.00052 2.03221 R18 2.02694 0.00039 0.00000 0.00196 0.00196 2.02889 R19 2.02541 -0.00140 0.00000 0.00085 0.00085 2.02626 A1 2.03762 -0.00110 0.00000 -0.01395 -0.01605 2.02157 A2 2.10598 -0.00079 0.00000 -0.00794 -0.00903 2.09695 A3 1.72193 0.00023 0.00000 0.00844 0.00831 1.73023 A4 2.10283 -0.00002 0.00000 -0.00958 -0.01310 2.08973 A5 1.55780 0.00500 0.00000 0.06923 0.06955 1.62736 A6 1.68356 0.00145 0.00000 0.03157 0.03178 1.71535 A7 2.13815 -0.00154 0.00000 -0.01435 -0.01581 2.12234 A8 2.06707 0.00058 0.00000 0.00178 0.00105 2.06812 A9 2.06941 0.00049 0.00000 0.00283 0.00219 2.07160 A10 2.10588 -0.00075 0.00000 -0.00786 -0.00939 2.09649 A11 2.10698 -0.00011 0.00000 -0.00775 -0.01036 2.09663 A12 1.72867 0.00130 0.00000 0.01462 0.01470 1.74338 A13 1.52928 0.00173 0.00000 0.01359 0.01483 1.54411 A14 2.04504 -0.00053 0.00000 -0.01064 -0.01346 2.03158 A15 1.66006 0.00047 0.00000 0.02132 0.02111 1.68116 A16 2.01367 0.00338 0.00000 0.06818 0.06741 2.08108 A17 1.74534 -0.00055 0.00000 -0.00069 -0.00067 1.74467 A18 1.72364 0.00169 0.00000 0.02169 0.02176 1.74540 A19 1.48254 -0.00038 0.00000 0.00178 0.00218 1.48472 A20 1.88725 0.00306 0.00000 0.08125 0.08114 1.96839 A21 1.52796 0.00208 0.00000 0.02448 0.02484 1.55280 A22 2.02423 -0.00104 0.00000 -0.00753 -0.01021 2.01402 A23 2.10903 -0.00063 0.00000 -0.00483 -0.00622 2.10281 A24 2.13051 0.00061 0.00000 -0.01058 -0.01348 2.11703 A25 1.51526 -0.00296 0.00000 -0.08299 -0.08210 1.43315 A26 2.15056 -0.00083 0.00000 -0.01633 -0.01774 2.13282 A27 2.05929 0.00030 0.00000 0.00477 0.00425 2.06354 A28 2.06727 0.00021 0.00000 0.00387 0.00330 2.07058 A29 1.73516 -0.00138 0.00000 0.00848 0.00885 1.74401 A30 1.73585 0.00149 0.00000 0.00994 0.00982 1.74566 A31 1.50418 0.00722 0.00000 0.09171 0.09177 1.59595 A32 2.10605 -0.00088 0.00000 -0.00936 -0.01019 2.09586 A33 2.09959 0.00012 0.00000 -0.00905 -0.01211 2.08748 A34 2.03620 -0.00140 0.00000 -0.01469 -0.01738 2.01883 D1 3.13636 -0.00015 0.00000 -0.00513 -0.00520 3.13116 D2 0.13711 0.00366 0.00000 0.07507 0.07474 0.21186 D3 -0.30250 -0.00785 0.00000 -0.13165 -0.13088 -0.43338 D4 2.98144 -0.00404 0.00000 -0.05144 -0.05093 2.93050 D5 1.31981 -0.00114 0.00000 -0.03328 -0.03291 1.28690 D6 -1.67944 0.00267 0.00000 0.04692 0.04704 -1.63240 D7 -3.10314 -0.00112 0.00000 -0.01250 -0.01254 -3.11568 D8 1.02476 -0.00023 0.00000 -0.00828 -0.00763 1.01713 D9 -1.00706 0.00008 0.00000 -0.00749 -0.00720 -1.01427 D10 1.13879 -0.00085 0.00000 -0.01026 -0.01004 1.12875 D11 -1.01650 0.00005 0.00000 -0.00604 -0.00513 -1.02163 D12 -3.04833 0.00036 0.00000 -0.00525 -0.00470 -3.05303 D13 -0.96615 -0.00153 0.00000 -0.01082 -0.01135 -0.97750 D14 -3.12144 -0.00063 0.00000 -0.00659 -0.00644 -3.12788 D15 1.12992 -0.00032 0.00000 -0.00580 -0.00601 1.12391 D16 -3.10266 0.00096 0.00000 0.01697 0.01700 -3.08566 D17 0.28537 0.00768 0.00000 0.14428 0.14412 0.42949 D18 -1.33122 0.00214 0.00000 0.04957 0.04883 -1.28239 D19 -1.77953 0.00255 0.00000 0.05606 0.05655 -1.72298 D20 -0.10360 -0.00284 0.00000 -0.06343 -0.06319 -0.16679 D21 -2.99875 0.00388 0.00000 0.06389 0.06393 -2.93482 D22 1.66784 -0.00166 0.00000 -0.03083 -0.03136 1.63648 D23 1.21953 -0.00125 0.00000 -0.02433 -0.02364 1.19589 D24 3.10354 -0.00022 0.00000 0.00137 0.00115 3.10469 D25 0.94578 0.00008 0.00000 -0.00012 0.00098 0.94676 D26 -1.04712 -0.00062 0.00000 0.00147 0.00016 -1.04696 D27 3.07831 -0.00032 0.00000 -0.00002 -0.00001 3.07830 D28 -0.32595 0.00137 0.00000 0.01188 0.01171 -0.31424 D29 1.30127 0.00211 0.00000 0.05244 0.05158 1.35285 D30 -2.04933 -0.00359 0.00000 -0.06992 -0.07031 -2.11965 D31 -1.25533 0.00025 0.00000 0.02279 0.02218 -1.23315 D32 1.76618 -0.00286 0.00000 -0.05280 -0.05322 1.71296 D33 -1.68517 0.00088 0.00000 0.02824 0.02866 -1.65651 D34 1.33634 -0.00222 0.00000 -0.04734 -0.04674 1.28960 D35 -3.12727 -0.00001 0.00000 0.01070 0.01056 -3.11671 D36 -0.10576 -0.00311 0.00000 -0.06488 -0.06484 -0.17060 D37 0.23330 0.00600 0.00000 0.13927 0.13911 0.37241 D38 -3.02837 0.00290 0.00000 0.06368 0.06371 -2.96466 D39 1.27375 -0.00089 0.00000 -0.02214 -0.02192 1.25183 D40 3.14085 -0.00031 0.00000 -0.00769 -0.00778 3.13307 D41 -0.31581 -0.00856 0.00000 -0.13297 -0.13230 -0.44810 D42 -1.74724 0.00223 0.00000 0.05372 0.05372 -1.69352 D43 0.11985 0.00281 0.00000 0.06817 0.06786 0.18771 D44 2.94638 -0.00544 0.00000 -0.05711 -0.05665 2.88973 Item Value Threshold Converged? Maximum Force 0.008555 0.000450 NO RMS Force 0.002613 0.000300 NO Maximum Displacement 0.124313 0.001800 NO RMS Displacement 0.026784 0.001200 NO Predicted change in Energy=-9.077159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498308 0.306015 0.533478 2 1 0 -2.416471 -0.215688 0.340275 3 1 0 -1.571702 1.373816 0.594090 4 6 0 -0.446502 -0.345025 1.150543 5 6 0 0.749601 0.292120 1.401986 6 1 0 -0.492351 -1.414895 1.249254 7 1 0 1.566742 -0.249393 1.835017 8 1 0 0.780955 1.356649 1.497402 9 6 0 1.532785 0.372831 -0.548266 10 1 0 2.446901 0.903271 -0.359522 11 1 0 1.601411 -0.691278 -0.494517 12 6 0 0.487203 0.991161 -1.200903 13 6 0 -0.715787 0.351296 -1.436872 14 1 0 0.548899 2.051369 -1.370120 15 1 0 -1.510228 0.867908 -1.941539 16 1 0 -0.742931 -0.718673 -1.501270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073558 0.000000 3 H 1.072035 1.817851 0.000000 4 C 1.382360 2.134020 2.128410 0.000000 5 C 2.409895 3.377738 2.685370 1.378347 0.000000 6 H 2.117975 2.442658 3.061233 1.075392 2.116524 7 H 3.375946 4.254571 3.744935 2.128568 1.071667 8 H 2.688497 3.746294 2.520171 2.126653 1.069256 9 C 3.219031 4.090536 3.456123 2.705337 2.103182 10 H 4.088867 5.039263 4.156917 3.494326 2.521357 11 H 3.414619 4.131155 3.939331 2.649540 2.299865 12 C 2.723922 3.501861 2.758172 2.861205 2.707866 13 C 2.120535 2.524292 2.429598 2.692971 3.195306 14 H 3.295604 4.105901 2.968863 3.617633 3.289348 15 H 2.538026 2.683679 2.586336 3.487648 4.076459 16 H 2.400162 2.538703 3.075045 2.694363 3.417346 6 7 8 9 10 6 H 0.000000 7 H 2.437494 0.000000 8 H 3.060121 1.819565 0.000000 9 C 3.244722 2.463403 2.391214 0.000000 10 H 4.074464 2.630459 2.535567 1.073591 0.000000 11 H 2.819255 2.371328 2.972356 1.067674 1.809879 12 C 3.570980 3.452707 2.738745 1.378952 2.134494 13 C 3.222519 4.034356 3.443971 2.417884 3.386437 14 H 4.467696 4.074606 2.959589 2.112100 2.437591 15 H 4.053199 4.997847 4.161094 3.383229 4.261795 16 H 2.848315 4.084804 3.952369 2.697866 3.756237 11 12 13 14 15 11 H 0.000000 12 C 2.137999 0.000000 13 C 2.710055 1.382856 0.000000 14 H 3.065383 1.075399 2.119938 0.000000 15 H 3.769248 2.133884 1.073644 2.442766 0.000000 16 H 2.551517 2.127670 1.072249 3.059274 1.816540 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 1.118568 -1.129504 0.278257 2 1 0 1.483834 -2.029596 -0.178844 3 1 0 0.903085 -1.192252 1.326536 4 6 0 1.390948 0.099326 -0.293324 5 6 0 0.926783 1.272688 0.261304 6 1 0 1.794664 0.123499 -1.289766 7 1 0 1.108370 2.208077 -0.229149 8 1 0 0.698207 1.319483 1.304794 9 6 0 -1.108391 1.133898 -0.250734 10 1 0 -1.478247 2.028227 0.214002 11 1 0 -0.793232 1.241707 -1.265120 12 6 0 -1.404941 -0.104001 0.279523 13 6 0 -0.923764 -1.276824 -0.272968 14 1 0 -1.873472 -0.144161 1.246658 15 1 0 -1.169760 -2.222186 0.172551 16 1 0 -0.668665 -1.306299 -1.314013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5848698 3.9155710 2.4282177 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 230.8055262001 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= 1.03D-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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999301 0.001345 -0.003178 0.037225 Ang= 4.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.613940221 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007238039 0.000126307 -0.012649687 2 1 -0.001056395 0.000695272 0.001239402 3 1 -0.002691388 -0.000192733 0.003657157 4 6 -0.006232933 0.001845647 0.015049702 5 6 0.002578128 0.000961462 -0.010622336 6 1 0.000720242 -0.000386143 -0.001687022 7 1 0.000022723 0.001001762 0.005285897 8 1 -0.000930968 0.001310290 0.006819035 9 6 -0.006879028 -0.000444480 0.013115360 10 1 0.000794250 -0.000028574 -0.001633827 11 1 0.004303171 -0.002848164 -0.012055576 12 6 0.006047731 -0.001383518 -0.014835958 13 6 -0.003459354 -0.001315539 0.013139669 14 1 -0.001131568 0.000545350 0.002055820 15 1 0.000089760 -0.000480756 -0.001412694 16 1 0.000587591 0.000593817 -0.005464942 ------------------------------------------------------------------- Cartesian Forces: Max 0.015049702 RMS 0.005746831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004434879 RMS 0.001453031 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05269 0.00681 0.01094 0.01353 0.01415 Eigenvalues --- 0.01535 0.01924 0.02140 0.02284 0.02540 Eigenvalues --- 0.02718 0.03428 0.03787 0.04360 0.04886 Eigenvalues --- 0.05442 0.06053 0.06204 0.06652 0.07151 Eigenvalues --- 0.07310 0.08782 0.10332 0.11764 0.14130 Eigenvalues --- 0.14516 0.14733 0.16711 0.32260 0.32456 Eigenvalues --- 0.35837 0.37236 0.38811 0.39017 0.39857 Eigenvalues --- 0.39907 0.40285 0.40365 0.40450 0.44207 Eigenvalues --- 0.48919 0.54083 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A20 1 0.50449 -0.40533 0.17843 -0.16974 0.16005 A31 A25 D21 A5 D16 1 -0.15819 -0.15333 0.15231 -0.14849 -0.14212 RFO step: Lambda0=4.164592432D-06 Lambda=-7.85982485D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.02214356 RMS(Int)= 0.00131025 Iteration 2 RMS(Cart)= 0.00090087 RMS(Int)= 0.00083904 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00083904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 0.00034 0.00000 0.00243 0.00243 2.03116 R2 2.02585 0.00020 0.00000 0.00186 0.00186 2.02771 R3 2.61228 0.00057 0.00000 0.00745 0.00734 2.61962 R4 4.00723 -0.00099 0.00000 -0.10535 -0.10551 3.90172 R5 2.60470 0.00075 0.00000 0.00784 0.00791 2.61261 R6 2.03220 0.00020 0.00000 0.00006 0.00006 2.03225 R7 2.02516 0.00073 0.00000 0.00281 0.00247 2.02763 R8 2.02060 0.00018 0.00000 0.00416 0.00415 2.02476 R9 3.97444 -0.00124 0.00000 -0.07614 -0.07610 3.89834 R10 4.34611 0.00332 0.00000 0.10662 0.10626 4.45237 R11 4.48116 0.00414 0.00000 0.17091 0.17094 4.65210 R12 4.51874 0.00264 0.00000 0.03556 0.03577 4.55451 R13 2.02879 0.00037 0.00000 0.00164 0.00164 2.03043 R14 2.01761 0.00012 0.00000 0.00547 0.00630 2.02391 R15 2.60584 0.00107 0.00000 0.00605 0.00616 2.61200 R16 2.61322 0.00091 0.00000 0.00697 0.00690 2.62012 R17 2.03221 0.00015 0.00000 -0.00023 -0.00023 2.03198 R18 2.02889 0.00037 0.00000 0.00253 0.00253 2.03143 R19 2.02626 -0.00028 0.00000 0.00144 0.00144 2.02770 A1 2.02157 -0.00083 0.00000 -0.01831 -0.01955 2.00202 A2 2.09695 -0.00040 0.00000 -0.01001 -0.01096 2.08599 A3 1.73023 0.00031 0.00000 0.01391 0.01382 1.74406 A4 2.08973 -0.00021 0.00000 -0.00780 -0.00990 2.07983 A5 1.62736 0.00209 0.00000 0.04003 0.04020 1.66756 A6 1.71535 0.00112 0.00000 0.03419 0.03432 1.74967 A7 2.12234 -0.00067 0.00000 -0.01202 -0.01333 2.10901 A8 2.06812 0.00013 0.00000 -0.00120 -0.00189 2.06623 A9 2.07160 0.00007 0.00000 -0.00143 -0.00203 2.06957 A10 2.09649 -0.00041 0.00000 -0.00927 -0.01075 2.08574 A11 2.09663 0.00004 0.00000 -0.00984 -0.01200 2.08463 A12 1.74338 0.00067 0.00000 0.01596 0.01588 1.75925 A13 1.54411 0.00091 0.00000 0.01471 0.01599 1.56010 A14 2.03158 -0.00082 0.00000 -0.01894 -0.02148 2.01010 A15 1.68116 0.00058 0.00000 0.03214 0.03195 1.71311 A16 2.08108 0.00169 0.00000 0.04898 0.04805 2.12913 A17 1.74467 0.00003 0.00000 0.00350 0.00362 1.74829 A18 1.74540 0.00078 0.00000 0.02045 0.02061 1.76601 A19 1.48472 -0.00010 0.00000 0.00500 0.00532 1.49004 A20 1.96839 0.00202 0.00000 0.08947 0.08988 2.05827 A21 1.55280 0.00106 0.00000 0.02021 0.02046 1.57326 A22 2.01402 -0.00064 0.00000 -0.01138 -0.01455 1.99947 A23 2.10281 -0.00044 0.00000 -0.00862 -0.01021 2.09260 A24 2.11703 0.00003 0.00000 -0.01881 -0.02203 2.09500 A25 1.43315 -0.00182 0.00000 -0.08730 -0.08662 1.34654 A26 2.13282 -0.00067 0.00000 -0.01744 -0.01883 2.11399 A27 2.06354 0.00033 0.00000 0.00312 0.00224 2.06578 A28 2.07058 -0.00004 0.00000 0.00035 -0.00048 2.07010 A29 1.74401 0.00003 0.00000 0.01661 0.01709 1.76110 A30 1.74566 0.00054 0.00000 0.00630 0.00620 1.75186 A31 1.59595 0.00310 0.00000 0.06006 0.05992 1.65587 A32 2.09586 -0.00050 0.00000 -0.01029 -0.01082 2.08504 A33 2.08748 -0.00007 0.00000 -0.00678 -0.00876 2.07872 A34 2.01883 -0.00096 0.00000 -0.01773 -0.01896 1.99987 D1 3.13116 -0.00010 0.00000 -0.00768 -0.00777 3.12339 D2 0.21186 0.00233 0.00000 0.06843 0.06812 0.27998 D3 -0.43338 -0.00414 0.00000 -0.10894 -0.10838 -0.54176 D4 2.93050 -0.00171 0.00000 -0.03283 -0.03248 2.89802 D5 1.28690 -0.00107 0.00000 -0.04323 -0.04287 1.24403 D6 -1.63240 0.00137 0.00000 0.03288 0.03302 -1.59938 D7 -3.11568 -0.00055 0.00000 -0.00160 -0.00175 -3.11743 D8 1.01713 -0.00021 0.00000 0.00191 0.00202 1.01915 D9 -1.01427 0.00006 0.00000 0.00672 0.00692 -1.00734 D10 1.12875 -0.00018 0.00000 0.00676 0.00692 1.13566 D11 -1.02163 0.00016 0.00000 0.01028 0.01069 -1.01094 D12 -3.05303 0.00042 0.00000 0.01508 0.01559 -3.03743 D13 -0.97750 -0.00057 0.00000 0.00141 0.00123 -0.97627 D14 -3.12788 -0.00022 0.00000 0.00493 0.00501 -3.12287 D15 1.12391 0.00004 0.00000 0.00973 0.00991 1.13382 D16 -3.08566 0.00058 0.00000 0.00321 0.00332 -3.08235 D17 0.42949 0.00443 0.00000 0.12400 0.12360 0.55309 D18 -1.28239 0.00158 0.00000 0.04897 0.04822 -1.23418 D19 -1.72298 0.00176 0.00000 0.05832 0.05887 -1.66411 D20 -0.16679 -0.00185 0.00000 -0.07303 -0.07271 -0.23950 D21 -2.93482 0.00200 0.00000 0.04777 0.04758 -2.88724 D22 1.63648 -0.00085 0.00000 -0.02726 -0.02781 1.60867 D23 1.19589 -0.00067 0.00000 -0.01791 -0.01715 1.17874 D24 3.10469 -0.00018 0.00000 0.00388 0.00328 3.10797 D25 0.94676 0.00003 0.00000 0.00522 0.00604 0.95280 D26 -1.04696 -0.00029 0.00000 0.00690 0.00564 -1.04132 D27 3.07830 -0.00008 0.00000 0.00824 0.00840 3.08670 D28 -0.31424 0.00082 0.00000 0.00897 0.00873 -0.30551 D29 1.35285 0.00145 0.00000 0.05595 0.05481 1.40766 D30 -2.11965 -0.00205 0.00000 -0.07145 -0.07157 -2.19122 D31 -1.23315 0.00064 0.00000 0.02411 0.02354 -1.20961 D32 1.71296 -0.00157 0.00000 -0.05886 -0.05923 1.65372 D33 -1.65651 0.00079 0.00000 0.02780 0.02804 -1.62847 D34 1.28960 -0.00141 0.00000 -0.05517 -0.05474 1.23486 D35 -3.11671 0.00024 0.00000 0.00926 0.00920 -3.10751 D36 -0.17060 -0.00197 0.00000 -0.07371 -0.07358 -0.24418 D37 0.37241 0.00394 0.00000 0.14371 0.14329 0.51570 D38 -2.96466 0.00173 0.00000 0.06074 0.06051 -2.90415 D39 1.25183 -0.00076 0.00000 -0.03006 -0.02987 1.22196 D40 3.13307 -0.00026 0.00000 -0.01517 -0.01515 3.11792 D41 -0.44810 -0.00441 0.00000 -0.10894 -0.10848 -0.55658 D42 -1.69352 0.00142 0.00000 0.05294 0.05282 -1.64070 D43 0.18771 0.00191 0.00000 0.06783 0.06754 0.25525 D44 2.88973 -0.00223 0.00000 -0.02594 -0.02579 2.86394 Item Value Threshold Converged? Maximum Force 0.004435 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.128533 0.001800 NO RMS Displacement 0.022167 0.001200 NO Predicted change in Energy=-4.544764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481646 0.311698 0.504499 2 1 0 -2.405743 -0.208892 0.330360 3 1 0 -1.577035 1.376588 0.595484 4 6 0 -0.448845 -0.333128 1.167220 5 6 0 0.758736 0.303194 1.386843 6 1 0 -0.490511 -1.403739 1.259906 7 1 0 1.561990 -0.234022 1.853162 8 1 0 0.776019 1.364706 1.531439 9 6 0 1.519306 0.361050 -0.529871 10 1 0 2.439153 0.887465 -0.353159 11 1 0 1.615726 -0.705110 -0.562534 12 6 0 0.488665 0.983613 -1.208620 13 6 0 -0.723262 0.342692 -1.415626 14 1 0 0.537845 2.048902 -1.346341 15 1 0 -1.514250 0.859951 -1.927848 16 1 0 -0.735930 -0.723484 -1.535879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074846 0.000000 3 H 1.073018 1.808534 0.000000 4 C 1.386246 2.131951 2.126693 0.000000 5 C 2.407886 3.375250 2.689656 1.382531 0.000000 6 H 2.120310 2.441276 3.058139 1.075423 2.119045 7 H 3.373488 4.249995 3.745570 2.126922 1.072973 8 H 2.694528 3.747320 2.532393 2.124992 1.071454 9 C 3.174597 4.058428 3.447473 2.689911 2.062912 10 H 4.054596 5.014201 4.155590 3.484527 2.488530 11 H 3.430185 4.149181 3.983490 2.718984 2.356094 12 C 2.695992 3.488284 2.770620 2.873560 2.696727 13 C 2.064700 2.486656 2.417112 2.683865 3.170443 14 H 3.243737 4.071077 2.948797 3.600780 3.250628 15 H 2.493583 2.652676 2.576443 3.483959 4.057539 16 H 2.406416 2.556546 3.108130 2.746186 3.439534 6 7 8 9 10 6 H 0.000000 7 H 2.435764 0.000000 8 H 3.056488 1.810301 0.000000 9 C 3.218252 2.456579 2.410145 0.000000 10 H 4.053952 2.625833 2.558414 1.074457 0.000000 11 H 2.871516 2.461788 3.061694 1.071009 1.805039 12 C 3.570974 3.465425 2.781317 1.382210 2.132008 13 C 3.203540 4.029882 3.460859 2.411226 3.380308 14 H 4.446433 4.061703 2.967569 2.116302 2.439327 15 H 4.041548 4.995605 4.179327 3.377234 4.255561 16 H 2.887800 4.123785 4.006865 2.697101 3.751684 11 12 13 14 15 11 H 0.000000 12 C 2.130605 0.000000 13 C 2.701207 1.386506 0.000000 14 H 3.059536 1.075280 2.122815 0.000000 15 H 3.756362 2.131725 1.074984 2.441895 0.000000 16 H 2.545196 2.126244 1.073012 3.056887 1.807399 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 1.018173 -1.189417 0.268851 2 1 0 1.344906 -2.108643 -0.182327 3 1 0 0.843174 -1.246059 1.325986 4 6 0 1.404312 0.019851 -0.288145 5 6 0 0.982304 1.218173 0.257132 6 1 0 1.794506 0.019764 -1.290284 7 1 0 1.248715 2.140069 -0.222873 8 1 0 0.814520 1.286140 1.313182 9 6 0 -1.016965 1.191015 -0.250599 10 1 0 -1.341440 2.107276 0.207266 11 1 0 -0.790144 1.270833 -1.294266 12 6 0 -1.412067 -0.022297 0.280695 13 6 0 -0.975988 -1.219817 -0.265363 14 1 0 -1.843607 -0.032403 1.265529 15 1 0 -1.282263 -2.147802 0.182555 16 1 0 -0.786981 -1.274229 -1.320195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5953146 3.9719577 2.4528270 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 231.3318941952 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= 1.07D-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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.000746 -0.001268 0.029527 Ang= 3.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.618303864 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.002642258 -0.000611600 -0.006699731 2 1 -0.000514756 0.000307709 0.000442751 3 1 -0.001134421 0.000155456 0.001138344 4 6 -0.002589827 0.000967402 0.006312153 5 6 0.000916383 -0.000526898 -0.004210521 6 1 0.000410692 -0.000269504 -0.000869824 7 1 0.000483898 0.000381549 0.003142244 8 1 0.000198537 0.000976310 0.001906639 9 6 -0.002141401 -0.000503499 0.005848912 10 1 0.000524550 0.000252103 -0.000793724 11 1 0.001785016 -0.001076789 -0.005012813 12 6 0.002956882 -0.000328919 -0.006550274 13 6 -0.002664359 0.000111552 0.006381211 14 1 -0.000792540 0.000410737 0.001281219 15 1 0.000025916 -0.000196772 -0.000637956 16 1 -0.000106828 -0.000048836 -0.001678629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006699731 RMS 0.002551195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108027 RMS 0.000663340 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05210 0.00684 0.01111 0.01372 0.01406 Eigenvalues --- 0.01548 0.01938 0.02127 0.02284 0.02601 Eigenvalues --- 0.02690 0.03398 0.03751 0.04330 0.04852 Eigenvalues --- 0.05398 0.06034 0.06182 0.06491 0.07079 Eigenvalues --- 0.07167 0.08686 0.10289 0.11494 0.13947 Eigenvalues --- 0.14188 0.14375 0.16505 0.32046 0.32170 Eigenvalues --- 0.35621 0.37075 0.38796 0.39015 0.39857 Eigenvalues --- 0.39907 0.40285 0.40361 0.40451 0.44113 Eigenvalues --- 0.48888 0.54183 Eigenvectors required to have negative eigenvalues: R4 R9 A16 D30 A31 1 -0.51243 0.40200 -0.17364 0.16375 0.16305 A20 A5 D21 A25 D41 1 -0.15472 0.15148 -0.14788 0.14424 -0.14130 RFO step: Lambda0=2.930042263D-05 Lambda=-1.94085242D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01845531 RMS(Int)= 0.00074849 Iteration 2 RMS(Cart)= 0.00052776 RMS(Int)= 0.00046456 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00046456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 0.00022 0.00000 0.00203 0.00203 2.03320 R2 2.02771 0.00035 0.00000 0.00186 0.00186 2.02957 R3 2.61962 0.00118 0.00000 0.00465 0.00456 2.62419 R4 3.90172 -0.00206 0.00000 -0.07851 -0.07859 3.82313 R5 2.61261 0.00119 0.00000 0.01060 0.01058 2.62319 R6 2.03225 0.00018 0.00000 0.00059 0.00059 2.03284 R7 2.02763 0.00102 0.00000 0.00374 0.00355 2.03118 R8 2.02476 0.00070 0.00000 0.00387 0.00361 2.02837 R9 3.89834 -0.00051 0.00000 -0.06850 -0.06840 3.82994 R10 4.45237 0.00121 0.00000 0.07570 0.07516 4.52753 R11 4.65210 0.00211 0.00000 0.15531 0.15529 4.80740 R12 4.55451 0.00057 0.00000 -0.01630 -0.01587 4.53865 R13 2.03043 0.00044 0.00000 0.00221 0.00221 2.03264 R14 2.02391 0.00030 0.00000 0.00592 0.00659 2.03051 R15 2.61200 0.00148 0.00000 0.01061 0.01070 2.62270 R16 2.62012 0.00137 0.00000 0.00448 0.00451 2.62462 R17 2.03198 0.00021 0.00000 0.00060 0.00060 2.03258 R18 2.03143 0.00019 0.00000 0.00192 0.00192 2.03335 R19 2.02770 0.00024 0.00000 0.00187 0.00187 2.02957 A1 2.00202 -0.00038 0.00000 -0.01428 -0.01467 1.98734 A2 2.08599 -0.00003 0.00000 -0.00808 -0.00853 2.07746 A3 1.74406 0.00012 0.00000 0.01135 0.01136 1.75542 A4 2.07983 -0.00022 0.00000 -0.00444 -0.00512 2.07471 A5 1.66756 0.00053 0.00000 0.01461 0.01472 1.68227 A6 1.74967 0.00060 0.00000 0.02673 0.02663 1.77630 A7 2.10901 -0.00006 0.00000 -0.00551 -0.00614 2.10287 A8 2.06623 -0.00004 0.00000 -0.00255 -0.00289 2.06335 A9 2.06957 -0.00017 0.00000 -0.00552 -0.00579 2.06378 A10 2.08574 0.00000 0.00000 -0.00818 -0.00918 2.07656 A11 2.08463 0.00015 0.00000 -0.00743 -0.00826 2.07636 A12 1.75925 0.00025 0.00000 0.01339 0.01319 1.77245 A13 1.56010 0.00042 0.00000 0.01333 0.01400 1.57409 A14 2.01010 -0.00065 0.00000 -0.02052 -0.02176 1.98834 A15 1.71311 0.00042 0.00000 0.03765 0.03764 1.75075 A16 2.12913 0.00025 0.00000 0.01683 0.01614 2.14527 A17 1.74829 0.00027 0.00000 0.00560 0.00577 1.75406 A18 1.76601 0.00008 0.00000 0.01166 0.01167 1.77768 A19 1.49004 -0.00002 0.00000 0.00420 0.00436 1.49441 A20 2.05827 0.00090 0.00000 0.07723 0.07769 2.13596 A21 1.57326 0.00023 0.00000 0.00716 0.00710 1.58036 A22 1.99947 -0.00029 0.00000 -0.01241 -0.01443 1.98503 A23 2.09260 -0.00024 0.00000 -0.01241 -0.01337 2.07922 A24 2.09500 -0.00002 0.00000 -0.01717 -0.01906 2.07594 A25 1.34654 -0.00059 0.00000 -0.06982 -0.06962 1.27691 A26 2.11399 -0.00014 0.00000 -0.01064 -0.01141 2.10258 A27 2.06578 0.00017 0.00000 -0.00163 -0.00239 2.06339 A28 2.07010 -0.00029 0.00000 -0.00464 -0.00533 2.06477 A29 1.76110 0.00034 0.00000 0.01568 0.01591 1.77700 A30 1.75186 0.00011 0.00000 0.00314 0.00311 1.75497 A31 1.65587 0.00079 0.00000 0.02644 0.02632 1.68219 A32 2.08504 -0.00013 0.00000 -0.00796 -0.00815 2.07689 A33 2.07872 -0.00011 0.00000 -0.00255 -0.00322 2.07550 A34 1.99987 -0.00039 0.00000 -0.01257 -0.01285 1.98702 D1 3.12339 -0.00009 0.00000 -0.01423 -0.01433 3.10906 D2 0.27998 0.00096 0.00000 0.03811 0.03798 0.31796 D3 -0.54176 -0.00154 0.00000 -0.07465 -0.07445 -0.61621 D4 2.89802 -0.00050 0.00000 -0.02231 -0.02215 2.87587 D5 1.24403 -0.00061 0.00000 -0.04237 -0.04223 1.20180 D6 -1.59938 0.00043 0.00000 0.00997 0.01008 -1.58930 D7 -3.11743 -0.00013 0.00000 0.01213 0.01203 -3.10540 D8 1.01915 -0.00014 0.00000 0.01421 0.01414 1.03329 D9 -1.00734 0.00005 0.00000 0.02012 0.02017 -0.98718 D10 1.13566 0.00012 0.00000 0.02113 0.02120 1.15687 D11 -1.01094 0.00010 0.00000 0.02321 0.02331 -0.98763 D12 -3.03743 0.00029 0.00000 0.02912 0.02934 -3.00809 D13 -0.97627 0.00007 0.00000 0.01588 0.01590 -0.96037 D14 -3.12287 0.00006 0.00000 0.01797 0.01800 -3.10487 D15 1.13382 0.00025 0.00000 0.02388 0.02403 1.15785 D16 -3.08235 0.00015 0.00000 -0.01712 -0.01703 -3.09938 D17 0.55309 0.00147 0.00000 0.06956 0.06924 0.62233 D18 -1.23418 0.00081 0.00000 0.03387 0.03348 -1.20069 D19 -1.66411 0.00081 0.00000 0.04278 0.04318 -1.62093 D20 -0.23950 -0.00087 0.00000 -0.06907 -0.06886 -0.30836 D21 -2.88724 0.00045 0.00000 0.01762 0.01741 -2.86983 D22 1.60867 -0.00021 0.00000 -0.01807 -0.01835 1.59032 D23 1.17874 -0.00022 0.00000 -0.00917 -0.00865 1.17008 D24 3.10797 -0.00030 0.00000 0.00193 0.00133 3.10930 D25 0.95280 -0.00017 0.00000 0.00927 0.00957 0.96237 D26 -1.04132 -0.00010 0.00000 0.00905 0.00843 -1.03289 D27 3.08670 0.00003 0.00000 0.01639 0.01667 3.10337 D28 -0.30551 0.00039 0.00000 0.00580 0.00561 -0.29991 D29 1.40766 0.00067 0.00000 0.04513 0.04433 1.45199 D30 -2.19122 -0.00061 0.00000 -0.05153 -0.05165 -2.24287 D31 -1.20961 0.00052 0.00000 0.01344 0.01315 -1.19646 D32 1.65372 -0.00056 0.00000 -0.05631 -0.05650 1.59722 D33 -1.62847 0.00034 0.00000 0.01336 0.01343 -1.61505 D34 1.23486 -0.00073 0.00000 -0.05640 -0.05623 1.17864 D35 -3.10751 0.00023 0.00000 0.00375 0.00380 -3.10371 D36 -0.24418 -0.00085 0.00000 -0.06600 -0.06585 -0.31003 D37 0.51570 0.00158 0.00000 0.10566 0.10537 0.62106 D38 -2.90415 0.00051 0.00000 0.03590 0.03571 -2.86844 D39 1.22196 -0.00037 0.00000 -0.02693 -0.02681 1.19515 D40 3.11792 -0.00007 0.00000 -0.01589 -0.01583 3.10209 D41 -0.55658 -0.00148 0.00000 -0.06706 -0.06689 -0.62348 D42 -1.64070 0.00064 0.00000 0.04253 0.04244 -1.59826 D43 0.25525 0.00094 0.00000 0.05357 0.05342 0.30868 D44 2.86394 -0.00047 0.00000 0.00239 0.00236 2.86630 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.095639 0.001800 NO RMS Displacement 0.018448 0.001200 NO Predicted change in Energy=-1.076284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472389 0.308053 0.481800 2 1 0 -2.396634 -0.218264 0.319413 3 1 0 -1.589641 1.370731 0.584024 4 6 0 -0.450426 -0.323830 1.177997 5 6 0 0.768103 0.312333 1.371360 6 1 0 -0.486491 -1.394697 1.273644 7 1 0 1.555516 -0.214076 1.879478 8 1 0 0.780900 1.373770 1.530424 9 6 0 1.511956 0.346211 -0.513610 10 1 0 2.436757 0.870571 -0.350001 11 1 0 1.629502 -0.717190 -0.613144 12 6 0 0.491715 0.977391 -1.211401 13 6 0 -0.729668 0.343530 -1.399714 14 1 0 0.532359 2.047231 -1.314830 15 1 0 -1.516452 0.868926 -1.912269 16 1 0 -0.744888 -0.719203 -1.554135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075922 0.000000 3 H 1.074003 1.801711 0.000000 4 C 1.388660 2.129797 2.126535 0.000000 5 C 2.410631 3.376935 2.701677 1.388131 0.000000 6 H 2.120936 2.437867 3.056159 1.075735 2.120733 7 H 3.375549 4.248918 3.752576 2.127892 1.074853 8 H 2.704196 3.754709 2.552478 2.126550 1.073365 9 C 3.146206 4.036042 3.445917 2.676085 2.026716 10 H 4.036055 4.999534 4.163465 3.478103 2.461528 11 H 3.445541 4.162734 4.019391 2.772908 2.395868 12 C 2.678180 3.480738 2.776744 2.879241 2.681295 13 C 2.023114 2.459632 2.393724 2.677301 3.150102 14 H 3.204939 4.047495 2.926804 3.577986 3.206409 15 H 2.459285 2.633839 2.547282 3.479773 4.038713 16 H 2.393647 2.547428 3.106953 2.776252 3.451338 6 7 8 9 10 6 H 0.000000 7 H 2.435301 0.000000 8 H 3.055589 1.800867 0.000000 9 C 3.196689 2.458188 2.401748 0.000000 10 H 4.038940 2.631278 2.555596 1.075629 0.000000 11 H 2.914860 2.543966 3.112414 1.074497 1.800525 12 C 3.571993 3.479195 2.785381 1.387873 2.129932 13 C 3.198032 4.035603 3.453827 2.410408 3.377265 14 H 4.425507 4.045239 2.934415 2.120149 2.437653 15 H 4.041639 4.998722 4.169512 3.376497 4.250711 16 H 2.918800 4.163737 4.027787 2.703912 3.755021 11 12 13 14 15 11 H 0.000000 12 C 2.126987 0.000000 13 C 2.703609 1.388890 0.000000 14 H 3.055831 1.075596 2.121913 0.000000 15 H 3.755065 2.129722 1.076003 2.437819 0.000000 16 H 2.554054 2.127225 1.074002 3.056433 1.801590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959618 -1.219859 0.256683 2 1 0 1.269054 -2.144750 -0.197666 3 1 0 0.804347 -1.287307 1.317260 4 6 0 1.410995 -0.021284 -0.280024 5 6 0 0.999956 1.190435 0.258206 6 1 0 1.798782 -0.027265 -1.283413 7 1 0 1.332929 2.103687 -0.200495 8 1 0 0.852119 1.264724 1.318743 9 6 0 -0.960001 1.219391 -0.256871 10 1 0 -1.267996 2.145224 0.195844 11 1 0 -0.802210 1.288062 -1.317499 12 6 0 -1.413208 0.021859 0.278585 13 6 0 -0.997274 -1.190728 -0.255874 14 1 0 -1.809284 0.029364 1.278572 15 1 0 -1.334184 -2.104969 0.200675 16 1 0 -0.844080 -1.265649 -1.316251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949693 4.0255149 2.4706067 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 231.7419641732 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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 0.000244 0.000039 0.015294 Ang= 1.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619308279 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342488 0.000023986 -0.000941855 2 1 -0.000021530 0.000021293 -0.000110530 3 1 -0.000120869 0.000143685 0.000145212 4 6 -0.000081926 0.000078824 0.000628171 5 6 -0.000154678 -0.000925871 -0.000507097 6 1 0.000025046 -0.000062355 -0.000015014 7 1 0.000624090 -0.000235236 0.000549565 8 1 0.000137811 0.000633210 -0.000369174 9 6 0.000794968 -0.000350928 0.000237060 10 1 0.000147796 0.000294321 0.000000456 11 1 -0.000211532 0.000179503 0.000139969 12 6 0.000315711 0.000104620 -0.000279421 13 6 -0.000938063 0.000150826 0.000463365 14 1 -0.000205526 0.000167809 0.000180374 15 1 0.000005113 -0.000084827 -0.000083250 16 1 0.000026077 -0.000138860 -0.000037832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941855 RMS 0.000364835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778965 RMS 0.000203729 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05155 0.00709 0.01122 0.01379 0.01393 Eigenvalues --- 0.01565 0.01927 0.02102 0.02287 0.02636 Eigenvalues --- 0.02689 0.03380 0.03728 0.04299 0.04827 Eigenvalues --- 0.05360 0.06016 0.06137 0.06335 0.06992 Eigenvalues --- 0.07089 0.08605 0.10221 0.11288 0.13670 Eigenvalues --- 0.13961 0.14089 0.16353 0.31679 0.32085 Eigenvalues --- 0.35436 0.36926 0.38785 0.39014 0.39857 Eigenvalues --- 0.39907 0.40284 0.40358 0.40451 0.44057 Eigenvalues --- 0.48862 0.54235 Eigenvectors required to have negative eigenvalues: R4 R9 A16 A31 D30 1 0.51840 -0.39980 0.17046 -0.16488 -0.15989 A5 A20 D21 D41 A25 1 -0.15216 0.15206 0.14540 0.14391 -0.13804 RFO step: Lambda0=4.834025527D-06 Lambda=-2.85783876D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00270229 RMS(Int)= 0.00000893 Iteration 2 RMS(Cart)= 0.00000730 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00002 0.00000 0.00011 0.00011 2.03330 R2 2.02957 0.00017 0.00000 0.00038 0.00038 2.02995 R3 2.62419 0.00078 0.00000 0.00037 0.00037 2.62455 R4 3.82313 -0.00042 0.00000 -0.00103 -0.00103 3.82210 R5 2.62319 0.00047 0.00000 0.00249 0.00249 2.62568 R6 2.03284 0.00006 0.00000 0.00017 0.00017 2.03301 R7 2.03118 0.00077 0.00000 0.00221 0.00221 2.03339 R8 2.02837 0.00061 0.00000 0.00131 0.00131 2.02967 R9 3.82994 0.00000 0.00000 -0.01110 -0.01110 3.81884 R10 4.52753 -0.00019 0.00000 -0.00483 -0.00484 4.52270 R11 4.80740 0.00013 0.00000 0.00744 0.00744 4.81484 R12 4.53865 -0.00017 0.00000 -0.01572 -0.01572 4.52293 R13 2.03264 0.00027 0.00000 0.00066 0.00066 2.03331 R14 2.03051 -0.00003 0.00000 -0.00016 -0.00016 2.03034 R15 2.62270 0.00067 0.00000 0.00297 0.00297 2.62567 R16 2.62462 0.00073 0.00000 -0.00001 -0.00001 2.62461 R17 2.03258 0.00014 0.00000 0.00046 0.00046 2.03304 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 2.02957 0.00014 0.00000 0.00040 0.00040 2.02997 A1 1.98734 -0.00003 0.00000 -0.00053 -0.00053 1.98681 A2 2.07746 0.00008 0.00000 0.00024 0.00024 2.07771 A3 1.75542 -0.00003 0.00000 -0.00052 -0.00052 1.75490 A4 2.07471 -0.00006 0.00000 -0.00002 -0.00002 2.07469 A5 1.68227 0.00004 0.00000 -0.00033 -0.00032 1.68195 A6 1.77630 0.00001 0.00000 0.00131 0.00130 1.77760 A7 2.10287 0.00008 0.00000 0.00020 0.00020 2.10307 A8 2.06335 0.00000 0.00000 -0.00005 -0.00006 2.06329 A9 2.06378 -0.00010 0.00000 -0.00123 -0.00123 2.06255 A10 2.07656 0.00018 0.00000 0.00011 0.00008 2.07664 A11 2.07636 -0.00001 0.00000 -0.00170 -0.00170 2.07467 A12 1.77245 0.00016 0.00000 0.00472 0.00471 1.77716 A13 1.57409 0.00018 0.00000 0.00452 0.00452 1.57861 A14 1.98834 -0.00009 0.00000 -0.00204 -0.00204 1.98630 A15 1.75075 -0.00002 0.00000 0.00535 0.00534 1.75609 A16 2.14527 -0.00028 0.00000 -0.00343 -0.00343 2.14184 A17 1.75406 0.00015 0.00000 0.00045 0.00045 1.75451 A18 1.77768 -0.00016 0.00000 -0.00012 -0.00012 1.77757 A19 1.49441 -0.00002 0.00000 -0.00154 -0.00154 1.49286 A20 2.13596 0.00008 0.00000 0.00532 0.00533 2.14129 A21 1.58036 -0.00017 0.00000 -0.00133 -0.00134 1.57902 A22 1.98503 0.00011 0.00000 0.00175 0.00175 1.98678 A23 2.07922 -0.00001 0.00000 -0.00235 -0.00235 2.07687 A24 2.07594 -0.00003 0.00000 -0.00114 -0.00114 2.07479 A25 1.27691 0.00015 0.00000 -0.00331 -0.00331 1.27360 A26 2.10258 0.00019 0.00000 0.00060 0.00060 2.10318 A27 2.06339 0.00003 0.00000 -0.00083 -0.00084 2.06256 A28 2.06477 -0.00023 0.00000 -0.00168 -0.00169 2.06308 A29 1.77700 0.00004 0.00000 0.00057 0.00057 1.77757 A30 1.75497 -0.00002 0.00000 0.00013 0.00013 1.75510 A31 1.68219 0.00005 0.00000 -0.00016 -0.00016 1.68203 A32 2.07689 0.00006 0.00000 0.00028 0.00028 2.07717 A33 2.07550 -0.00008 0.00000 -0.00036 -0.00036 2.07514 A34 1.98702 -0.00002 0.00000 -0.00025 -0.00025 1.98677 D1 3.10906 -0.00011 0.00000 -0.00688 -0.00688 3.10218 D2 0.31796 -0.00003 0.00000 -0.00320 -0.00320 0.31476 D3 -0.61621 -0.00016 0.00000 -0.00763 -0.00763 -0.62384 D4 2.87587 -0.00007 0.00000 -0.00395 -0.00395 2.87193 D5 1.20180 -0.00012 0.00000 -0.00721 -0.00721 1.19459 D6 -1.58930 -0.00003 0.00000 -0.00353 -0.00353 -1.59283 D7 -3.10540 0.00003 0.00000 0.00174 0.00175 -3.10365 D8 1.03329 -0.00004 0.00000 0.00119 0.00119 1.03448 D9 -0.98718 -0.00003 0.00000 0.00146 0.00146 -0.98571 D10 1.15687 0.00006 0.00000 0.00249 0.00250 1.15936 D11 -0.98763 -0.00001 0.00000 0.00194 0.00194 -0.98569 D12 -3.00809 0.00000 0.00000 0.00221 0.00221 -3.00588 D13 -0.96037 0.00011 0.00000 0.00228 0.00228 -0.95809 D14 -3.10487 0.00003 0.00000 0.00173 0.00173 -3.10314 D15 1.15785 0.00005 0.00000 0.00200 0.00200 1.15985 D16 -3.09938 -0.00002 0.00000 -0.00521 -0.00521 -3.10459 D17 0.62233 -0.00013 0.00000 0.00218 0.00218 0.62452 D18 -1.20069 0.00013 0.00000 0.00441 0.00441 -1.19628 D19 -1.62093 0.00009 0.00000 0.00393 0.00393 -1.61700 D20 -0.30836 -0.00008 0.00000 -0.00866 -0.00866 -0.31702 D21 -2.86983 -0.00019 0.00000 -0.00127 -0.00127 -2.87110 D22 1.59032 0.00007 0.00000 0.00096 0.00096 1.59129 D23 1.17008 0.00003 0.00000 0.00048 0.00048 1.17057 D24 3.10930 -0.00023 0.00000 -0.00359 -0.00360 3.10570 D25 0.96237 -0.00021 0.00000 -0.00117 -0.00118 0.96119 D26 -1.03289 0.00001 0.00000 0.00009 0.00010 -1.03278 D27 3.10337 0.00003 0.00000 0.00251 0.00253 3.10589 D28 -0.29991 -0.00010 0.00000 -0.00043 -0.00043 -0.30034 D29 1.45199 -0.00001 0.00000 0.00182 0.00183 1.45381 D30 -2.24287 0.00011 0.00000 -0.00195 -0.00195 -2.24482 D31 -1.19646 0.00015 0.00000 0.00058 0.00058 -1.19588 D32 1.59722 0.00007 0.00000 -0.00589 -0.00588 1.59134 D33 -1.61505 -0.00004 0.00000 -0.00133 -0.00133 -1.61638 D34 1.17864 -0.00013 0.00000 -0.00780 -0.00780 1.17084 D35 -3.10371 0.00008 0.00000 0.00109 0.00109 -3.10262 D36 -0.31003 0.00000 0.00000 -0.00538 -0.00538 -0.31541 D37 0.62106 -0.00008 0.00000 0.00374 0.00374 0.62480 D38 -2.86844 -0.00016 0.00000 -0.00273 -0.00273 -2.87117 D39 1.19515 0.00005 0.00000 -0.00120 -0.00120 1.19395 D40 3.10209 0.00008 0.00000 -0.00055 -0.00055 3.10154 D41 -0.62348 -0.00001 0.00000 -0.00123 -0.00123 -0.62471 D42 -1.59826 0.00008 0.00000 0.00510 0.00510 -1.59316 D43 0.30868 0.00011 0.00000 0.00576 0.00576 0.31443 D44 2.86630 0.00003 0.00000 0.00507 0.00507 2.87137 Item Value Threshold Converged? Maximum Force 0.000779 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.015082 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-1.189126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473231 0.307321 0.481127 2 1 0 -2.396884 -0.219782 0.317554 3 1 0 -1.592084 1.370036 0.583240 4 6 0 -0.451506 -0.323326 1.179177 5 6 0 0.770188 0.311233 1.367242 6 1 0 -0.488314 -1.393983 1.277847 7 1 0 1.556349 -0.213192 1.881783 8 1 0 0.784107 1.373926 1.522443 9 6 0 1.512910 0.344874 -0.511864 10 1 0 2.436957 0.871384 -0.348596 11 1 0 1.631149 -0.718071 -0.614475 12 6 0 0.491949 0.977026 -1.210852 13 6 0 -0.729989 0.344371 -1.399567 14 1 0 0.530739 2.047676 -1.309012 15 1 0 -1.516375 0.870421 -1.912044 16 1 0 -0.745745 -0.718427 -1.554968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074204 1.801614 0.000000 4 C 1.388853 2.130167 2.126860 0.000000 5 C 2.412083 3.378486 2.704820 1.389449 0.000000 6 H 2.121147 2.437940 3.056238 1.075825 2.121222 7 H 3.378036 4.251459 3.755723 2.130086 1.076021 8 H 2.705099 3.756377 2.555074 2.127260 1.074057 9 C 3.147138 4.036490 3.448361 2.676759 2.020843 10 H 4.036853 5.000042 4.165351 3.479172 2.456825 11 H 3.448036 4.164375 4.022927 2.776772 2.393308 12 C 2.678288 3.480478 2.777844 2.879801 2.677175 13 C 2.022570 2.458721 2.393056 2.678300 3.147517 14 H 3.201457 4.044509 2.923387 3.574568 3.199204 15 H 2.458904 2.633428 2.545936 3.480606 4.036679 16 H 2.393131 2.545828 3.106428 2.778170 3.449284 6 7 8 9 10 6 H 0.000000 7 H 2.437140 0.000000 8 H 3.056175 1.801229 0.000000 9 C 3.198685 2.458225 2.393430 0.000000 10 H 4.041586 2.631799 2.546616 1.075980 0.000000 11 H 2.920593 2.547901 3.108111 1.074412 1.801773 12 C 3.574384 3.480510 2.777370 1.389446 2.130188 13 C 3.201379 4.038003 3.448277 2.412180 3.378141 14 H 4.424401 4.042841 2.921518 2.121235 2.437156 15 H 4.044730 5.000897 4.164305 3.378353 4.251259 16 H 2.923609 4.167272 4.023536 2.705586 3.756651 11 12 13 14 15 11 H 0.000000 12 C 2.127627 0.000000 13 C 2.705573 1.388884 0.000000 14 H 3.056573 1.075840 2.121057 0.000000 15 H 3.756847 2.129882 1.075994 2.437263 0.000000 16 H 2.556199 2.127172 1.074214 3.056342 1.801613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974734 -1.208902 0.256088 2 1 0 1.295017 -2.129452 -0.199693 3 1 0 0.820132 -1.280423 1.316700 4 6 0 1.412710 -0.003981 -0.278004 5 6 0 0.980685 1.203173 0.257442 6 1 0 1.804067 -0.004106 -1.280121 7 1 0 1.308063 2.121986 -0.196902 8 1 0 0.827082 1.274641 1.318053 9 6 0 -0.973451 1.208807 -0.257465 10 1 0 -1.293985 2.129612 0.197628 11 1 0 -0.819017 1.279574 -1.318362 12 6 0 -1.412943 0.004258 0.277763 13 6 0 -0.981930 -1.203357 -0.255990 14 1 0 -1.804536 0.006415 1.279802 15 1 0 -1.307820 -2.121623 0.200461 16 1 0 -0.827833 -1.276609 -1.316567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911894 4.0305552 2.4707133 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 231.7335702086 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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000144 0.000316 -0.006294 Ang= -0.72 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) = -231.619322223 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000094820 0.000046936 0.000145647 2 1 0.000019330 -0.000010011 -0.000011984 3 1 -0.000016367 0.000012665 -0.000027219 4 6 -0.000051854 -0.000000331 -0.000074922 5 6 0.000180087 -0.000180896 -0.000236929 6 1 -0.000034546 -0.000016481 0.000003952 7 1 0.000031793 0.000004470 -0.000065765 8 1 -0.000000955 0.000151292 -0.000019864 9 6 0.000000786 -0.000072141 0.000420734 10 1 0.000040770 -0.000036438 -0.000060048 11 1 -0.000003313 0.000131102 0.000012151 12 6 -0.000076831 -0.000006868 0.000081621 13 6 0.000044302 -0.000004934 -0.000218007 14 1 -0.000018764 0.000007453 -0.000007179 15 1 -0.000016442 -0.000021408 0.000028185 16 1 -0.000003176 -0.000004410 0.000029625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420734 RMS 0.000098434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154660 RMS 0.000040306 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05524 0.00734 0.01185 0.01340 0.01405 Eigenvalues --- 0.01533 0.01915 0.02162 0.02310 0.02584 Eigenvalues --- 0.02739 0.03361 0.03731 0.04309 0.04834 Eigenvalues --- 0.05364 0.06017 0.06129 0.06328 0.06958 Eigenvalues --- 0.07104 0.08600 0.10219 0.11276 0.13626 Eigenvalues --- 0.13927 0.14053 0.16347 0.31594 0.32071 Eigenvalues --- 0.35433 0.36902 0.38785 0.39014 0.39857 Eigenvalues --- 0.39905 0.40284 0.40357 0.40451 0.44056 Eigenvalues --- 0.48859 0.54157 Eigenvectors required to have negative eigenvalues: R4 R9 A20 D30 A16 1 0.50042 -0.42114 0.16478 -0.16240 0.16004 A31 A5 A25 D21 D16 1 -0.15570 -0.14519 -0.14512 0.14069 -0.14060 RFO step: Lambda0=8.535916326D-07 Lambda=-1.91728278D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00144745 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 -0.00001 0.00000 -0.00001 -0.00001 2.03329 R2 2.02995 0.00001 0.00000 0.00005 0.00005 2.03000 R3 2.62455 0.00002 0.00000 0.00069 0.00069 2.62524 R4 3.82210 0.00006 0.00000 -0.00369 -0.00368 3.81842 R5 2.62568 0.00012 0.00000 -0.00033 -0.00033 2.62535 R6 2.03301 0.00002 0.00000 0.00006 0.00006 2.03307 R7 2.03339 0.00002 0.00000 0.00010 0.00010 2.03348 R8 2.02967 0.00013 0.00000 0.00034 0.00034 2.03002 R9 3.81884 -0.00015 0.00000 -0.00139 -0.00139 3.81745 R10 4.52270 -0.00007 0.00000 -0.00166 -0.00166 4.52103 R11 4.81484 -0.00008 0.00000 -0.00389 -0.00389 4.81095 R12 4.52293 -0.00004 0.00000 -0.00349 -0.00349 4.51944 R13 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R14 2.03034 -0.00008 0.00000 -0.00022 -0.00022 2.03012 R15 2.62567 0.00010 0.00000 -0.00037 -0.00037 2.62530 R16 2.62461 0.00003 0.00000 0.00064 0.00064 2.62525 R17 2.03304 0.00001 0.00000 0.00004 0.00004 2.03308 R18 2.03333 -0.00001 0.00000 -0.00003 -0.00003 2.03330 R19 2.02997 0.00000 0.00000 0.00007 0.00007 2.03004 A1 1.98681 -0.00001 0.00000 -0.00037 -0.00037 1.98644 A2 2.07771 -0.00001 0.00000 -0.00051 -0.00051 2.07720 A3 1.75490 0.00002 0.00000 0.00003 0.00003 1.75493 A4 2.07469 0.00003 0.00000 0.00010 0.00010 2.07479 A5 1.68195 0.00000 0.00000 0.00171 0.00171 1.68366 A6 1.77760 -0.00005 0.00000 -0.00028 -0.00028 1.77732 A7 2.10307 0.00004 0.00000 0.00020 0.00020 2.10327 A8 2.06329 -0.00004 0.00000 -0.00054 -0.00054 2.06275 A9 2.06255 0.00001 0.00000 0.00021 0.00021 2.06277 A10 2.07664 0.00004 0.00000 0.00048 0.00048 2.07712 A11 2.07467 -0.00004 0.00000 0.00019 0.00019 2.07485 A12 1.77716 0.00002 0.00000 0.00065 0.00065 1.77781 A13 1.57861 0.00004 0.00000 0.00135 0.00135 1.57996 A14 1.98630 -0.00001 0.00000 0.00010 0.00010 1.98640 A15 1.75609 -0.00003 0.00000 -0.00067 -0.00067 1.75542 A16 2.14184 0.00000 0.00000 -0.00143 -0.00143 2.14042 A17 1.75451 0.00002 0.00000 0.00135 0.00135 1.75586 A18 1.77757 -0.00002 0.00000 0.00029 0.00029 1.77785 A19 1.49286 0.00001 0.00000 0.00023 0.00023 1.49309 A20 2.14129 0.00010 0.00000 0.00023 0.00023 2.14152 A21 1.57902 -0.00002 0.00000 0.00107 0.00107 1.58009 A22 1.98678 -0.00002 0.00000 -0.00026 -0.00026 1.98652 A23 2.07687 0.00004 0.00000 0.00009 0.00009 2.07696 A24 2.07479 -0.00006 0.00000 -0.00066 -0.00066 2.07414 A25 1.27360 -0.00005 0.00000 0.00063 0.00063 1.27423 A26 2.10318 0.00004 0.00000 0.00005 0.00005 2.10323 A27 2.06256 0.00000 0.00000 0.00022 0.00022 2.06278 A28 2.06308 -0.00004 0.00000 -0.00037 -0.00037 2.06271 A29 1.77757 -0.00003 0.00000 -0.00047 -0.00048 1.77709 A30 1.75510 -0.00002 0.00000 -0.00018 -0.00018 1.75492 A31 1.68203 0.00001 0.00000 0.00205 0.00205 1.68408 A32 2.07717 0.00003 0.00000 -0.00001 -0.00001 2.07716 A33 2.07514 0.00000 0.00000 -0.00031 -0.00031 2.07483 A34 1.98677 0.00000 0.00000 -0.00042 -0.00042 1.98635 D1 3.10218 -0.00001 0.00000 0.00037 0.00037 3.10255 D2 0.31476 -0.00003 0.00000 0.00072 0.00072 0.31548 D3 -0.62384 0.00003 0.00000 -0.00117 -0.00117 -0.62501 D4 2.87193 0.00001 0.00000 -0.00083 -0.00083 2.87110 D5 1.19459 0.00001 0.00000 0.00073 0.00073 1.19532 D6 -1.59283 -0.00001 0.00000 0.00108 0.00108 -1.59175 D7 -3.10365 0.00001 0.00000 -0.00171 -0.00171 -3.10537 D8 1.03448 0.00000 0.00000 -0.00147 -0.00147 1.03301 D9 -0.98571 0.00001 0.00000 -0.00153 -0.00153 -0.98724 D10 1.15936 0.00001 0.00000 -0.00178 -0.00178 1.15758 D11 -0.98569 0.00000 0.00000 -0.00154 -0.00154 -0.98723 D12 -3.00588 0.00001 0.00000 -0.00160 -0.00160 -3.00748 D13 -0.95809 -0.00001 0.00000 -0.00236 -0.00235 -0.96044 D14 -3.10314 -0.00002 0.00000 -0.00211 -0.00211 -3.10525 D15 1.15985 -0.00001 0.00000 -0.00217 -0.00217 1.15769 D16 -3.10459 -0.00002 0.00000 0.00199 0.00199 -3.10260 D17 0.62452 0.00000 0.00000 0.00056 0.00056 0.62508 D18 -1.19628 -0.00002 0.00000 0.00180 0.00180 -1.19448 D19 -1.61700 -0.00001 0.00000 0.00127 0.00127 -1.61573 D20 -0.31702 -0.00001 0.00000 0.00150 0.00150 -0.31552 D21 -2.87110 0.00001 0.00000 0.00007 0.00007 -2.87103 D22 1.59129 -0.00001 0.00000 0.00131 0.00131 1.59259 D23 1.17057 0.00000 0.00000 0.00078 0.00078 1.17135 D24 3.10570 -0.00002 0.00000 -0.00201 -0.00201 3.10369 D25 0.96119 -0.00007 0.00000 -0.00271 -0.00271 0.95849 D26 -1.03278 0.00002 0.00000 -0.00151 -0.00151 -1.03429 D27 3.10589 -0.00003 0.00000 -0.00221 -0.00221 3.10369 D28 -0.30034 -0.00002 0.00000 0.00120 0.00120 -0.29914 D29 1.45381 0.00003 0.00000 0.00145 0.00145 1.45526 D30 -2.24482 -0.00003 0.00000 0.00004 0.00004 -2.24477 D31 -1.19588 -0.00002 0.00000 0.00107 0.00107 -1.19480 D32 1.59134 0.00001 0.00000 0.00068 0.00068 1.59202 D33 -1.61638 -0.00006 0.00000 0.00006 0.00006 -1.61632 D34 1.17084 -0.00003 0.00000 -0.00033 -0.00033 1.17051 D35 -3.10262 -0.00005 0.00000 -0.00080 -0.00079 -3.10342 D36 -0.31541 -0.00003 0.00000 -0.00119 -0.00119 -0.31659 D37 0.62480 0.00003 0.00000 0.00081 0.00081 0.62561 D38 -2.87117 0.00005 0.00000 0.00042 0.00042 -2.87075 D39 1.19395 0.00004 0.00000 0.00155 0.00155 1.19550 D40 3.10154 0.00000 0.00000 0.00101 0.00101 3.10256 D41 -0.62471 0.00005 0.00000 -0.00049 -0.00049 -0.62520 D42 -1.59316 0.00001 0.00000 0.00182 0.00182 -1.59134 D43 0.31443 -0.00003 0.00000 0.00129 0.00129 0.31572 D44 2.87137 0.00002 0.00000 -0.00022 -0.00022 2.87115 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005088 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-5.318792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473021 0.308788 0.480186 2 1 0 -2.397128 -0.217659 0.317095 3 1 0 -1.591509 1.371525 0.582753 4 6 0 -0.451893 -0.322940 1.178863 5 6 0 0.770382 0.310039 1.367176 6 1 0 -0.490217 -1.393600 1.277254 7 1 0 1.556665 -0.215571 1.880430 8 1 0 0.785750 1.372847 1.522713 9 6 0 1.513038 0.346086 -0.511121 10 1 0 2.436879 0.873225 -0.348668 11 1 0 1.632250 -0.716559 -0.614488 12 6 0 0.491520 0.976938 -1.210077 13 6 0 -0.730118 0.342907 -1.398600 14 1 0 0.528827 2.047652 -1.308327 15 1 0 -1.516716 0.867728 -1.911972 16 1 0 -0.744490 -0.719920 -1.554182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074230 1.801416 0.000000 4 C 1.389220 2.130180 2.127272 0.000000 5 C 2.412387 3.378499 2.705662 1.389274 0.000000 6 H 2.121165 2.437427 3.056320 1.075854 2.121222 7 H 3.378554 4.251646 3.756839 2.130265 1.076074 8 H 2.705759 3.756852 2.556343 2.127366 1.074239 9 C 3.146527 4.036477 3.447651 2.676676 2.020108 10 H 4.036447 5.000089 4.164584 3.479823 2.457338 11 H 3.448530 4.165650 4.023196 2.777534 2.392428 12 C 2.676347 3.479023 2.776499 2.878671 2.676706 13 C 2.020620 2.456983 2.392866 2.676579 3.146760 14 H 3.198409 4.041638 2.920471 3.573182 3.199369 15 H 2.456979 2.630956 2.546185 3.479196 4.036663 16 H 2.393250 2.546596 3.107743 2.777182 3.448186 6 7 8 9 10 6 H 0.000000 7 H 2.437478 0.000000 8 H 3.056398 1.801483 0.000000 9 C 3.199660 2.457006 2.391582 0.000000 10 H 4.043515 2.632325 2.545175 1.075987 0.000000 11 H 2.922660 2.545844 3.106414 1.074295 1.801527 12 C 3.573524 3.479633 2.776951 1.389250 2.130072 13 C 3.198938 4.036498 3.448580 2.412339 3.378382 14 H 4.423335 4.043117 2.921671 2.121211 2.437394 15 H 4.042087 5.000152 4.165760 3.378448 4.251455 16 H 2.921562 4.164882 4.023504 2.705694 3.756659 11 12 13 14 15 11 H 0.000000 12 C 2.126952 0.000000 13 C 2.705196 1.389221 0.000000 14 H 3.056111 1.075859 2.121142 0.000000 15 H 3.756251 2.130163 1.075976 2.437386 0.000000 16 H 2.555764 2.127311 1.074250 3.056343 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976090 -1.206794 0.257204 2 1 0 1.298925 -2.126850 -0.197761 3 1 0 0.821903 -1.278155 1.317913 4 6 0 1.412352 -0.001195 -0.277714 5 6 0 0.977969 1.205592 0.256194 6 1 0 1.804014 -0.001938 -1.279743 7 1 0 1.302356 2.124795 -0.199629 8 1 0 0.823938 1.278187 1.316851 9 6 0 -0.976068 1.206938 -0.256226 10 1 0 -1.299568 2.126512 0.199272 11 1 0 -0.822879 1.278678 -1.317120 12 6 0 -1.412205 0.000872 0.277818 13 6 0 -0.977950 -1.205401 -0.257219 14 1 0 -1.803396 0.000720 1.280037 15 1 0 -1.302117 -2.124941 0.197847 16 1 0 -0.824305 -1.277085 -1.318005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905674 4.0342651 2.4718702 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 231.7647391599 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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 0.000024 -0.001122 Ang= -0.13 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) = -231.619322230 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000884 -0.000072183 0.000029845 2 1 -0.000009344 -0.000018077 0.000017493 3 1 0.000021217 0.000013376 -0.000042411 4 6 -0.000053369 -0.000055249 0.000022593 5 6 0.000118696 0.000036157 -0.000041467 6 1 0.000000171 0.000001503 0.000002654 7 1 -0.000053213 0.000021399 -0.000025233 8 1 -0.000025893 0.000002261 0.000033685 9 6 0.000024444 -0.000134001 -0.000059045 10 1 -0.000004461 0.000001060 0.000045221 11 1 0.000021652 0.000019768 0.000054154 12 6 -0.000061405 0.000094699 -0.000051570 13 6 0.000028270 0.000073984 -0.000035706 14 1 0.000001281 0.000000136 -0.000012291 15 1 0.000001997 0.000021817 -0.000012083 16 1 -0.000010928 -0.000006649 0.000074162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134001 RMS 0.000044677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098501 RMS 0.000022591 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05418 0.00497 0.01181 0.01301 0.01394 Eigenvalues --- 0.01564 0.01900 0.02174 0.02396 0.02629 Eigenvalues --- 0.02795 0.03348 0.03743 0.04359 0.04891 Eigenvalues --- 0.05557 0.06017 0.06146 0.06328 0.06975 Eigenvalues --- 0.07111 0.08596 0.10376 0.11275 0.13650 Eigenvalues --- 0.14004 0.14138 0.16360 0.31578 0.32149 Eigenvalues --- 0.35436 0.36952 0.38785 0.39014 0.39857 Eigenvalues --- 0.39905 0.40284 0.40357 0.40456 0.44056 Eigenvalues --- 0.48872 0.54127 Eigenvectors required to have negative eigenvalues: R4 R9 A20 D30 A16 1 0.49581 -0.43770 0.16646 -0.16222 0.14914 R12 A31 A25 D41 D44 1 -0.14478 -0.14305 -0.14119 0.13961 0.13958 RFO step: Lambda0=8.048476222D-08 Lambda=-4.98152529D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031793 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00001 0.00000 0.00002 0.00002 2.03332 R2 2.03000 0.00001 0.00000 0.00000 0.00000 2.03000 R3 2.62524 -0.00001 0.00000 0.00008 0.00008 2.62533 R4 3.81842 0.00001 0.00000 -0.00027 -0.00027 3.81815 R5 2.62535 0.00005 0.00000 -0.00005 -0.00005 2.62529 R6 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R7 2.03348 -0.00006 0.00000 -0.00016 -0.00016 2.03333 R8 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03000 R9 3.81745 0.00000 0.00000 0.00098 0.00098 3.81843 R10 4.52103 -0.00001 0.00000 -0.00045 -0.00045 4.52059 R11 4.81095 -0.00002 0.00000 -0.00067 -0.00067 4.81027 R12 4.51944 0.00002 0.00000 0.00134 0.00134 4.52077 R13 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R14 2.03012 -0.00001 0.00000 -0.00008 -0.00008 2.03004 R15 2.62530 0.00010 0.00000 0.00002 0.00002 2.62532 R16 2.62525 -0.00002 0.00000 0.00008 0.00008 2.62533 R17 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R18 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 R19 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.02999 A1 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 A2 2.07720 -0.00002 0.00000 -0.00014 -0.00014 2.07706 A3 1.75493 0.00002 0.00000 0.00039 0.00039 1.75532 A4 2.07479 0.00001 0.00000 -0.00013 -0.00013 2.07466 A5 1.68366 -0.00006 0.00000 -0.00041 -0.00041 1.68325 A6 1.77732 0.00003 0.00000 0.00034 0.00034 1.77766 A7 2.10327 -0.00002 0.00000 -0.00025 -0.00025 2.10302 A8 2.06275 0.00001 0.00000 0.00010 0.00010 2.06285 A9 2.06277 0.00001 0.00000 0.00011 0.00011 2.06288 A10 2.07712 -0.00002 0.00000 -0.00010 -0.00010 2.07702 A11 2.07485 -0.00001 0.00000 -0.00020 -0.00020 2.07466 A12 1.77781 0.00000 0.00000 0.00005 0.00005 1.77786 A13 1.57996 0.00000 0.00000 -0.00001 -0.00001 1.57995 A14 1.98640 0.00002 0.00000 0.00015 0.00015 1.98655 A15 1.75542 0.00002 0.00000 -0.00005 -0.00005 1.75536 A16 2.14042 0.00001 0.00000 0.00036 0.00036 2.14077 A17 1.75586 -0.00002 0.00000 -0.00060 -0.00060 1.75526 A18 1.77785 0.00000 0.00000 -0.00018 -0.00018 1.77767 A19 1.49309 -0.00001 0.00000 -0.00028 -0.00028 1.49281 A20 2.14152 -0.00001 0.00000 -0.00090 -0.00090 2.14062 A21 1.58009 -0.00002 0.00000 -0.00034 -0.00034 1.57975 A22 1.98652 -0.00002 0.00000 0.00000 0.00000 1.98652 A23 2.07696 -0.00001 0.00000 0.00015 0.00015 2.07710 A24 2.07414 0.00004 0.00000 0.00070 0.00070 2.07484 A25 1.27423 0.00001 0.00000 0.00066 0.00066 1.27488 A26 2.10323 -0.00004 0.00000 -0.00013 -0.00013 2.10310 A27 2.06278 0.00002 0.00000 0.00009 0.00009 2.06287 A28 2.06271 0.00001 0.00000 0.00010 0.00010 2.06281 A29 1.77709 0.00003 0.00000 0.00038 0.00038 1.77747 A30 1.75492 0.00002 0.00000 0.00031 0.00031 1.75523 A31 1.68408 -0.00007 0.00000 -0.00057 -0.00057 1.68351 A32 2.07716 -0.00001 0.00000 -0.00008 -0.00008 2.07708 A33 2.07483 0.00001 0.00000 -0.00013 -0.00013 2.07470 A34 1.98635 0.00002 0.00000 0.00013 0.00013 1.98648 D1 3.10255 0.00000 0.00000 0.00027 0.00027 3.10283 D2 0.31548 0.00001 0.00000 0.00036 0.00036 0.31584 D3 -0.62501 0.00001 0.00000 -0.00004 -0.00004 -0.62505 D4 2.87110 0.00002 0.00000 0.00004 0.00004 2.87115 D5 1.19532 -0.00004 0.00000 -0.00037 -0.00037 1.19496 D6 -1.59175 -0.00003 0.00000 -0.00028 -0.00028 -1.59203 D7 -3.10537 0.00001 0.00000 0.00022 0.00022 -3.10515 D8 1.03301 0.00000 0.00000 0.00006 0.00006 1.03307 D9 -0.98724 0.00000 0.00000 0.00000 0.00000 -0.98723 D10 1.15758 0.00000 0.00000 0.00016 0.00016 1.15774 D11 -0.98723 0.00000 0.00000 0.00000 0.00000 -0.98723 D12 -3.00748 0.00000 0.00000 -0.00005 -0.00005 -3.00753 D13 -0.96044 0.00001 0.00000 0.00033 0.00033 -0.96011 D14 -3.10525 0.00000 0.00000 0.00017 0.00017 -3.10507 D15 1.15769 0.00000 0.00000 0.00012 0.00012 1.15781 D16 -3.10260 -0.00001 0.00000 0.00012 0.00012 -3.10248 D17 0.62508 0.00001 0.00000 0.00033 0.00033 0.62541 D18 -1.19448 0.00000 0.00000 0.00004 0.00004 -1.19444 D19 -1.61573 0.00000 0.00000 -0.00001 -0.00001 -1.61574 D20 -0.31552 -0.00001 0.00000 0.00003 0.00003 -0.31550 D21 -2.87103 0.00001 0.00000 0.00024 0.00024 -2.87080 D22 1.59259 0.00000 0.00000 -0.00005 -0.00005 1.59254 D23 1.17135 0.00000 0.00000 -0.00010 -0.00010 1.17124 D24 3.10369 0.00002 0.00000 0.00038 0.00038 3.10407 D25 0.95849 0.00004 0.00000 0.00051 0.00051 0.95900 D26 -1.03429 0.00000 0.00000 0.00027 0.00027 -1.03402 D27 3.10369 0.00002 0.00000 0.00040 0.00040 3.10409 D28 -0.29914 0.00001 0.00000 -0.00009 -0.00009 -0.29923 D29 1.45526 -0.00001 0.00000 -0.00097 -0.00097 1.45429 D30 -2.24477 0.00001 0.00000 0.00054 0.00054 -2.24423 D31 -1.19480 0.00000 0.00000 0.00011 0.00011 -1.19470 D32 1.59202 -0.00001 0.00000 0.00034 0.00034 1.59237 D33 -1.61632 0.00001 0.00000 0.00038 0.00038 -1.61594 D34 1.17051 0.00001 0.00000 0.00062 0.00062 1.17112 D35 -3.10342 0.00003 0.00000 0.00090 0.00090 -3.10252 D36 -0.31659 0.00002 0.00000 0.00113 0.00113 -0.31546 D37 0.62561 0.00001 0.00000 -0.00066 -0.00066 0.62495 D38 -2.87075 0.00000 0.00000 -0.00042 -0.00042 -2.87117 D39 1.19550 -0.00003 0.00000 -0.00029 -0.00029 1.19521 D40 3.10256 0.00000 0.00000 0.00030 0.00030 3.10286 D41 -0.62520 0.00003 0.00000 0.00020 0.00020 -0.62500 D42 -1.59134 -0.00003 0.00000 -0.00053 -0.00053 -1.59186 D43 0.31572 0.00000 0.00000 0.00006 0.00006 0.31578 D44 2.87115 0.00003 0.00000 -0.00003 -0.00003 2.87111 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001054 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.088256D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0761 -DE/DX = -0.0001 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0201 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3924 -DE/DX = 0.0 ! ! R11 R(7,11) 2.5458 -DE/DX = 0.0 ! ! R12 R(8,9) 2.3916 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.3892 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0146 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.55 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8767 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4667 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 101.833 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5085 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.187 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1878 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0103 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8804 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.861 -DE/DX = 0.0 ! ! A13 A(4,5,11) 90.5249 -DE/DX = 0.0 ! ! A14 A(7,5,8) 113.8123 -DE/DX = 0.0 ! ! A15 A(7,5,9) 100.5781 -DE/DX = 0.0 ! ! A16 A(8,5,11) 122.6368 -DE/DX = 0.0 ! ! A17 A(5,9,10) 100.6034 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8636 -DE/DX = 0.0 ! ! A19 A(8,9,10) 85.548 -DE/DX = 0.0 ! ! A20 A(8,9,11) 122.6999 -DE/DX = 0.0 ! ! A21 A(8,9,12) 90.5327 -DE/DX = 0.0 ! ! A22 A(10,9,11) 113.8191 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.0009 -DE/DX = 0.0 ! ! A24 A(11,9,12) 118.8394 -DE/DX = 0.0 ! ! A25 A(7,11,9) 73.0078 -DE/DX = 0.0 ! ! A26 A(9,12,13) 120.5062 -DE/DX = 0.0 ! ! A27 A(9,12,14) 118.1884 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.1844 -DE/DX = 0.0 ! ! A29 A(1,13,12) 101.82 -DE/DX = 0.0 ! ! A30 A(1,13,15) 100.5496 -DE/DX = 0.0 ! ! A31 A(1,13,16) 96.4904 -DE/DX = -0.0001 ! ! A32 A(12,13,15) 119.0127 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.8788 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8094 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.7631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 18.0755 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -35.8104 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 164.502 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 68.4871 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -91.2006 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.9244 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 59.1872 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.5645 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 66.3244 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.5639 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -172.3157 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -55.0292 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.9176 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 66.3307 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.7656 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 35.8144 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -68.4387 -DE/DX = 0.0 ! ! D19 D(1,4,5,11) -92.5743 -DE/DX = 0.0 ! ! D20 D(6,4,5,7) -18.0782 -DE/DX = 0.0 ! ! D21 D(6,4,5,8) -164.4981 -DE/DX = 0.0 ! ! D22 D(6,4,5,9) 91.2488 -DE/DX = 0.0 ! ! D23 D(6,4,5,11) 67.1132 -DE/DX = 0.0 ! ! D24 D(4,5,9,10) 177.8284 -DE/DX = 0.0 ! ! D25 D(4,5,9,12) 54.9173 -DE/DX = 0.0 ! ! D26 D(7,5,9,10) -59.2606 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.8283 -DE/DX = 0.0 ! ! D28 D(8,9,11,7) -17.1393 -DE/DX = 0.0 ! ! D29 D(10,9,11,7) 83.3804 -DE/DX = 0.0 ! ! D30 D(12,9,11,7) -128.616 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -68.4571 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 91.2161 -DE/DX = 0.0 ! ! D33 D(8,9,12,13) -92.6082 -DE/DX = 0.0 ! ! D34 D(8,9,12,14) 67.065 -DE/DX = 0.0 ! ! D35 D(10,9,12,13) -177.8126 -DE/DX = 0.0 ! ! D36 D(10,9,12,14) -18.1394 -DE/DX = 0.0 ! ! D37 D(11,9,12,13) 35.8449 -DE/DX = 0.0 ! ! D38 D(11,9,12,14) -164.4819 -DE/DX = 0.0 ! ! D39 D(9,12,13,1) 68.4972 -DE/DX = 0.0 ! ! D40 D(9,12,13,15) 177.7635 -DE/DX = 0.0 ! ! D41 D(9,12,13,16) -35.8213 -DE/DX = 0.0 ! ! D42 D(14,12,13,1) -91.1768 -DE/DX = 0.0 ! ! D43 D(14,12,13,15) 18.0894 -DE/DX = 0.0 ! ! D44 D(14,12,13,16) 164.5047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473021 0.308788 0.480186 2 1 0 -2.397128 -0.217659 0.317095 3 1 0 -1.591509 1.371525 0.582753 4 6 0 -0.451893 -0.322940 1.178863 5 6 0 0.770382 0.310039 1.367176 6 1 0 -0.490217 -1.393600 1.277254 7 1 0 1.556665 -0.215571 1.880430 8 1 0 0.785750 1.372847 1.522713 9 6 0 1.513038 0.346086 -0.511121 10 1 0 2.436879 0.873225 -0.348668 11 1 0 1.632250 -0.716559 -0.614488 12 6 0 0.491520 0.976938 -1.210077 13 6 0 -0.730118 0.342907 -1.398600 14 1 0 0.528827 2.047652 -1.308327 15 1 0 -1.516716 0.867728 -1.911972 16 1 0 -0.744490 -0.719920 -1.554182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074230 1.801416 0.000000 4 C 1.389220 2.130180 2.127272 0.000000 5 C 2.412387 3.378499 2.705662 1.389274 0.000000 6 H 2.121165 2.437427 3.056320 1.075854 2.121222 7 H 3.378554 4.251646 3.756839 2.130265 1.076074 8 H 2.705759 3.756852 2.556343 2.127366 1.074239 9 C 3.146527 4.036477 3.447651 2.676676 2.020108 10 H 4.036447 5.000089 4.164584 3.479823 2.457338 11 H 3.448530 4.165650 4.023196 2.777534 2.392428 12 C 2.676347 3.479023 2.776499 2.878671 2.676706 13 C 2.020620 2.456983 2.392866 2.676579 3.146760 14 H 3.198409 4.041638 2.920471 3.573182 3.199369 15 H 2.456979 2.630956 2.546185 3.479196 4.036663 16 H 2.393250 2.546596 3.107743 2.777182 3.448186 6 7 8 9 10 6 H 0.000000 7 H 2.437478 0.000000 8 H 3.056398 1.801483 0.000000 9 C 3.199660 2.457006 2.391582 0.000000 10 H 4.043515 2.632325 2.545175 1.075987 0.000000 11 H 2.922660 2.545844 3.106414 1.074295 1.801527 12 C 3.573524 3.479633 2.776951 1.389250 2.130072 13 C 3.198938 4.036498 3.448580 2.412339 3.378382 14 H 4.423335 4.043117 2.921671 2.121211 2.437394 15 H 4.042087 5.000152 4.165760 3.378448 4.251455 16 H 2.921562 4.164882 4.023504 2.705694 3.756659 11 12 13 14 15 11 H 0.000000 12 C 2.126952 0.000000 13 C 2.705196 1.389221 0.000000 14 H 3.056111 1.075859 2.121142 0.000000 15 H 3.756251 2.130163 1.075976 2.437386 0.000000 16 H 2.555764 2.127311 1.074250 3.056343 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976090 -1.206794 0.257204 2 1 0 1.298925 -2.126850 -0.197761 3 1 0 0.821903 -1.278155 1.317913 4 6 0 1.412352 -0.001195 -0.277714 5 6 0 0.977969 1.205592 0.256194 6 1 0 1.804014 -0.001938 -1.279743 7 1 0 1.302356 2.124795 -0.199629 8 1 0 0.823938 1.278187 1.316851 9 6 0 -0.976068 1.206938 -0.256226 10 1 0 -1.299568 2.126512 0.199272 11 1 0 -0.822879 1.278678 -1.317120 12 6 0 -1.412205 0.000872 0.277818 13 6 0 -0.977950 -1.205401 -0.257219 14 1 0 -1.803396 0.000720 1.280037 15 1 0 -1.302117 -2.124941 0.197847 16 1 0 -0.824305 -1.277085 -1.318005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905674 4.0342651 2.4718702 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03225 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50788 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33716 -0.28103 Alpha virt. eigenvalues -- 0.14415 0.20681 0.28001 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41869 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57357 0.87999 0.88844 0.89363 Alpha virt. eigenvalues -- 0.93603 0.97942 0.98262 1.06968 1.07135 Alpha virt. eigenvalues -- 1.07490 1.09170 1.12125 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28953 1.29572 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34289 1.38373 1.40629 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48849 1.61259 1.62745 1.67681 Alpha virt. eigenvalues -- 1.77710 1.95845 2.00080 2.28234 2.30818 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373071 0.387635 0.397089 0.438569 -0.112835 -0.042383 2 H 0.387635 0.471715 -0.024084 -0.044473 0.003385 -0.002379 3 H 0.397089 -0.024084 0.474398 -0.049736 0.000554 0.002275 4 C 0.438569 -0.044473 -0.049736 5.303764 0.438366 0.407693 5 C -0.112835 0.003385 0.000554 0.438366 5.373129 -0.042381 6 H -0.042383 -0.002379 0.002275 0.407693 -0.042381 0.468734 7 H 0.003384 -0.000062 -0.000042 -0.044468 0.387645 -0.002379 8 H 0.000559 -0.000042 0.001855 -0.049719 0.397075 0.002274 9 C -0.018452 0.000187 0.000460 -0.055844 0.093455 0.000218 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010558 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006376 -0.021004 0.000397 12 C -0.055863 0.001084 -0.006392 -0.052728 -0.055838 0.000010 13 C 0.093208 -0.010545 -0.020968 -0.055822 -0.018444 0.000216 14 H 0.000216 -0.000016 0.000399 0.000011 0.000218 0.000004 15 H -0.010548 -0.000294 -0.000560 0.001083 0.000187 -0.000016 16 H -0.020941 -0.000560 0.000955 -0.006379 0.000459 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000559 -0.018452 0.000187 0.000461 -0.055863 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001855 0.000460 -0.000011 -0.000005 -0.006392 4 C -0.044468 -0.049719 -0.055844 0.001083 -0.006376 -0.052728 5 C 0.387645 0.397075 0.093455 -0.010558 -0.021004 -0.055838 6 H -0.002379 0.002274 0.000218 -0.000016 0.000397 0.000010 7 H 0.471761 -0.024078 -0.010557 -0.000291 -0.000565 0.001084 8 H -0.024078 0.474423 -0.021051 -0.000565 0.000960 -0.006388 9 C -0.010557 -0.021051 5.373335 0.387663 0.397074 0.438301 10 H -0.000291 -0.000565 0.387663 0.471764 -0.024071 -0.044482 11 H -0.000565 0.000960 0.397074 -0.024071 0.474501 -0.049791 12 C 0.001084 -0.006388 0.438301 -0.044482 -0.049791 5.303877 13 C 0.000187 0.000461 -0.112863 0.003386 0.000550 0.438599 14 H -0.000016 0.000398 -0.042395 -0.002381 0.002278 0.407687 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044478 16 H -0.000011 -0.000005 0.000549 -0.000042 0.001858 -0.049726 13 14 15 16 1 C 0.093208 0.000216 -0.010548 -0.020941 2 H -0.010545 -0.000016 -0.000294 -0.000560 3 H -0.020968 0.000399 -0.000560 0.000955 4 C -0.055822 0.000011 0.001083 -0.006379 5 C -0.018444 0.000218 0.000187 0.000459 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112863 -0.042395 0.003386 0.000549 10 H 0.003386 -0.002381 -0.000062 -0.000042 11 H 0.000550 0.002278 -0.000042 0.001858 12 C 0.438599 0.407687 -0.044478 -0.049726 13 C 5.373090 -0.042396 0.387631 0.397074 14 H -0.042396 0.468802 -0.002380 0.002275 15 H 0.387631 -0.002380 0.471743 -0.024092 16 H 0.397074 0.002275 -0.024092 0.474400 Mulliken charges: 1 1 C -0.433358 2 H 0.218459 3 H 0.223813 4 C -0.225024 5 C -0.433415 6 H 0.207335 7 H 0.218406 8 H 0.223853 9 C -0.433465 10 H 0.218397 11 H 0.223786 12 C -0.224955 13 C -0.433366 14 H 0.207296 15 H 0.218452 16 H 0.223785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008914 4 C -0.017689 5 C 0.008844 9 C 0.008718 12 C -0.017658 13 C 0.008872 Electronic spatial extent (au): = 569.8577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0016 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6411 ZZ= -36.8758 XY= 0.0058 XZ= -2.0213 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3233 ZZ= 2.0885 XY= 0.0058 XZ= -2.0213 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0103 ZZZ= -0.0003 XYY= -0.0018 XXY= 0.0005 XXZ= -0.0057 XZZ= -0.0027 YZZ= -0.0014 YYZ= 0.0007 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6052 YYYY= -308.2162 ZZZZ= -86.5028 XXXY= 0.0390 XXXZ= -13.2139 YYYX= 0.0105 YYYZ= 0.0111 ZZZX= -2.6464 ZZZY= 0.0045 XXYY= -111.4685 XXZZ= -73.4532 YYZZ= -68.8268 XXYZ= 0.0031 YYXZ= -4.0210 ZZXY= 0.0014 N-N= 2.317647391599D+02 E-N=-1.001870519047D+03 KE= 2.312270062252D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RHF|3-21G|C6H10|JL8913|08-Feb-2016| 0||# opt=(calcfc,ts,modredundant,noeigen) freq hf/3-21g geom=connectiv ity||Optimisation of TS Chair with frozen bonds||0,1|C,-1.473020723,0. 3087875849,0.4801861403|H,-2.3971277462,-0.2176590594,0.3170947657|H,- 1.5915091105,1.371524924,0.5827526594|C,-0.4518928828,-0.3229404199,1. 1788629355|C,0.770382342,0.3100388277,1.3671763016|H,-0.4902172689,-1. 3935998782,1.2772536924|H,1.5566645277,-0.2155706978,1.8804302722|H,0. 7857500198,1.3728467399,1.5227131862|C,1.5130383881,0.346086006,-0.511 1206271|H,2.4368791502,0.873225072,-0.3486680171|H,1.6322504496,-0.716 5588887,-0.6144882215|C,0.4915196347,0.9769379929,-1.2100773844|C,-0.7 30118248,0.3429072219,-1.3986000129|H,0.5288266477,2.0476516057,-1.308 3268467|H,-1.5167161946,0.8677284591,-1.9119719954|H,-0.7444901059,-0. 7199195502,-1.5541816283||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 193222|RMSD=6.736e-009|RMSF=4.468e-005|Dipole=-0.0004992,0.0000386,-0. 0004201|Quadrupole=1.5421279,1.9273263,-3.4694542,-0.0620812,2.3486928 ,0.1601495|PG=C01 [X(C6H10)]||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 17:01:03 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=2,116=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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.chk" ------------------------------------------ Optimisation of TS Chair with frozen bonds ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.473020723,0.3087875849,0.4801861403 H,0,-2.3971277462,-0.2176590594,0.3170947657 H,0,-1.5915091105,1.371524924,0.5827526594 C,0,-0.4518928828,-0.3229404199,1.1788629355 C,0,0.770382342,0.3100388277,1.3671763016 H,0,-0.4902172689,-1.3935998782,1.2772536924 H,0,1.5566645277,-0.2155706978,1.8804302722 H,0,0.7857500198,1.3728467399,1.5227131862 C,0,1.5130383881,0.346086006,-0.5111206271 H,0,2.4368791502,0.873225072,-0.3486680171 H,0,1.6322504496,-0.7165588887,-0.6144882215 C,0,0.4915196347,0.9769379929,-1.2100773844 C,0,-0.730118248,0.3429072219,-1.3986000129 H,0,0.5288266477,2.0476516057,-1.3083268467 H,0,-1.5167161946,0.8677284591,-1.9119719954 H,0,-0.7444901059,-0.7199195502,-1.5541816283 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0761 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3924 calculate D2E/DX2 analytically ! ! R11 R(7,11) 2.5458 calculate D2E/DX2 analytically ! ! R12 R(8,9) 2.3916 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0146 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.55 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8767 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4667 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.833 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5085 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.187 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1878 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0103 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8804 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.861 calculate D2E/DX2 analytically ! ! A13 A(4,5,11) 90.5249 calculate D2E/DX2 analytically ! ! A14 A(7,5,8) 113.8123 calculate D2E/DX2 analytically ! ! A15 A(7,5,9) 100.5781 calculate D2E/DX2 analytically ! ! A16 A(8,5,11) 122.6368 calculate D2E/DX2 analytically ! ! A17 A(5,9,10) 100.6034 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8636 calculate D2E/DX2 analytically ! ! A19 A(8,9,10) 85.548 calculate D2E/DX2 analytically ! ! A20 A(8,9,11) 122.6999 calculate D2E/DX2 analytically ! ! A21 A(8,9,12) 90.5327 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 113.8191 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.0009 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 118.8394 calculate D2E/DX2 analytically ! ! A25 A(7,11,9) 73.0078 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 120.5062 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 118.1884 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 118.1844 calculate D2E/DX2 analytically ! ! A29 A(1,13,12) 101.82 calculate D2E/DX2 analytically ! ! A30 A(1,13,15) 100.5496 calculate D2E/DX2 analytically ! ! A31 A(1,13,16) 96.4904 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 119.0127 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 118.8788 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8094 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7631 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0755 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8104 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.502 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4871 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2006 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.9244 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.1872 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.5645 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.3244 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.5639 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.3157 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -55.0292 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.9176 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.3307 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7656 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8144 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4387 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,11) -92.5743 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,7) -18.0782 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,8) -164.4981 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,9) 91.2488 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,11) 67.1132 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,10) 177.8284 calculate D2E/DX2 analytically ! ! D25 D(4,5,9,12) 54.9173 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,10) -59.2606 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8283 calculate D2E/DX2 analytically ! ! D28 D(8,9,11,7) -17.1393 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,7) 83.3804 calculate D2E/DX2 analytically ! ! D30 D(12,9,11,7) -128.616 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4571 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2161 calculate D2E/DX2 analytically ! ! D33 D(8,9,12,13) -92.6082 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,14) 67.065 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,13) -177.8126 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,14) -18.1394 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,13) 35.8449 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,14) -164.4819 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,1) 68.4972 calculate D2E/DX2 analytically ! ! D40 D(9,12,13,15) 177.7635 calculate D2E/DX2 analytically ! ! D41 D(9,12,13,16) -35.8213 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,1) -91.1768 calculate D2E/DX2 analytically ! ! D43 D(14,12,13,15) 18.0894 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,16) 164.5047 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 -1.473021 0.308788 0.480186 2 1 0 -2.397128 -0.217659 0.317095 3 1 0 -1.591509 1.371525 0.582753 4 6 0 -0.451893 -0.322940 1.178863 5 6 0 0.770382 0.310039 1.367176 6 1 0 -0.490217 -1.393600 1.277254 7 1 0 1.556665 -0.215571 1.880430 8 1 0 0.785750 1.372847 1.522713 9 6 0 1.513038 0.346086 -0.511121 10 1 0 2.436879 0.873225 -0.348668 11 1 0 1.632250 -0.716559 -0.614488 12 6 0 0.491520 0.976938 -1.210077 13 6 0 -0.730118 0.342907 -1.398600 14 1 0 0.528827 2.047652 -1.308327 15 1 0 -1.516716 0.867728 -1.911972 16 1 0 -0.744490 -0.719920 -1.554182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074230 1.801416 0.000000 4 C 1.389220 2.130180 2.127272 0.000000 5 C 2.412387 3.378499 2.705662 1.389274 0.000000 6 H 2.121165 2.437427 3.056320 1.075854 2.121222 7 H 3.378554 4.251646 3.756839 2.130265 1.076074 8 H 2.705759 3.756852 2.556343 2.127366 1.074239 9 C 3.146527 4.036477 3.447651 2.676676 2.020108 10 H 4.036447 5.000089 4.164584 3.479823 2.457338 11 H 3.448530 4.165650 4.023196 2.777534 2.392428 12 C 2.676347 3.479023 2.776499 2.878671 2.676706 13 C 2.020620 2.456983 2.392866 2.676579 3.146760 14 H 3.198409 4.041638 2.920471 3.573182 3.199369 15 H 2.456979 2.630956 2.546185 3.479196 4.036663 16 H 2.393250 2.546596 3.107743 2.777182 3.448186 6 7 8 9 10 6 H 0.000000 7 H 2.437478 0.000000 8 H 3.056398 1.801483 0.000000 9 C 3.199660 2.457006 2.391582 0.000000 10 H 4.043515 2.632325 2.545175 1.075987 0.000000 11 H 2.922660 2.545844 3.106414 1.074295 1.801527 12 C 3.573524 3.479633 2.776951 1.389250 2.130072 13 C 3.198938 4.036498 3.448580 2.412339 3.378382 14 H 4.423335 4.043117 2.921671 2.121211 2.437394 15 H 4.042087 5.000152 4.165760 3.378448 4.251455 16 H 2.921562 4.164882 4.023504 2.705694 3.756659 11 12 13 14 15 11 H 0.000000 12 C 2.126952 0.000000 13 C 2.705196 1.389221 0.000000 14 H 3.056111 1.075859 2.121142 0.000000 15 H 3.756251 2.130163 1.075976 2.437386 0.000000 16 H 2.555764 2.127311 1.074250 3.056343 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976090 -1.206794 0.257204 2 1 0 1.298925 -2.126850 -0.197761 3 1 0 0.821903 -1.278155 1.317913 4 6 0 1.412352 -0.001195 -0.277714 5 6 0 0.977969 1.205592 0.256194 6 1 0 1.804014 -0.001938 -1.279743 7 1 0 1.302356 2.124795 -0.199629 8 1 0 0.823938 1.278187 1.316851 9 6 0 -0.976068 1.206938 -0.256226 10 1 0 -1.299568 2.126512 0.199272 11 1 0 -0.822879 1.278678 -1.317120 12 6 0 -1.412205 0.000872 0.277818 13 6 0 -0.977950 -1.205401 -0.257219 14 1 0 -1.803396 0.000720 1.280037 15 1 0 -1.302117 -2.124941 0.197847 16 1 0 -0.824305 -1.277085 -1.318005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905674 4.0342651 2.4718702 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 231.7647391599 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\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6.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) = -231.619322230 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.71D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.89D-10 6.64D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.73D-11 2.79D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-12 5.11D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.59D-14 7.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10056 -1.03225 -0.95524 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65470 -0.63082 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50788 -0.50758 -0.50299 Alpha occ. eigenvalues -- -0.47898 -0.33716 -0.28103 Alpha virt. eigenvalues -- 0.14415 0.20681 0.28001 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33097 0.34108 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38455 0.38821 0.41869 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57357 0.87999 0.88844 0.89363 Alpha virt. eigenvalues -- 0.93603 0.97942 0.98262 1.06968 1.07135 Alpha virt. eigenvalues -- 1.07490 1.09170 1.12125 1.14698 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28953 1.29572 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34289 1.38373 1.40629 1.41953 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48849 1.61259 1.62745 1.67681 Alpha virt. eigenvalues -- 1.77710 1.95845 2.00080 2.28234 2.30818 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373071 0.387635 0.397089 0.438569 -0.112835 -0.042383 2 H 0.387635 0.471715 -0.024084 -0.044473 0.003385 -0.002379 3 H 0.397089 -0.024084 0.474398 -0.049736 0.000554 0.002275 4 C 0.438569 -0.044473 -0.049736 5.303764 0.438366 0.407693 5 C -0.112835 0.003385 0.000554 0.438366 5.373129 -0.042381 6 H -0.042383 -0.002379 0.002275 0.407693 -0.042381 0.468734 7 H 0.003384 -0.000062 -0.000042 -0.044468 0.387645 -0.002379 8 H 0.000559 -0.000042 0.001855 -0.049719 0.397075 0.002274 9 C -0.018452 0.000187 0.000460 -0.055844 0.093455 0.000218 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010558 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006376 -0.021004 0.000397 12 C -0.055863 0.001084 -0.006392 -0.052728 -0.055838 0.000010 13 C 0.093208 -0.010545 -0.020968 -0.055822 -0.018444 0.000216 14 H 0.000216 -0.000016 0.000399 0.000011 0.000218 0.000004 15 H -0.010548 -0.000294 -0.000560 0.001083 0.000187 -0.000016 16 H -0.020941 -0.000560 0.000955 -0.006379 0.000459 0.000398 7 8 9 10 11 12 1 C 0.003384 0.000559 -0.018452 0.000187 0.000461 -0.055863 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001855 0.000460 -0.000011 -0.000005 -0.006392 4 C -0.044468 -0.049719 -0.055844 0.001083 -0.006376 -0.052728 5 C 0.387645 0.397075 0.093455 -0.010558 -0.021004 -0.055838 6 H -0.002379 0.002274 0.000218 -0.000016 0.000397 0.000010 7 H 0.471761 -0.024078 -0.010557 -0.000291 -0.000565 0.001084 8 H -0.024078 0.474423 -0.021051 -0.000565 0.000960 -0.006388 9 C -0.010557 -0.021051 5.373334 0.387663 0.397074 0.438301 10 H -0.000291 -0.000565 0.387663 0.471764 -0.024071 -0.044482 11 H -0.000565 0.000960 0.397074 -0.024071 0.474501 -0.049791 12 C 0.001084 -0.006388 0.438301 -0.044482 -0.049791 5.303877 13 C 0.000187 0.000461 -0.112863 0.003386 0.000550 0.438599 14 H -0.000016 0.000398 -0.042395 -0.002381 0.002278 0.407686 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044478 16 H -0.000011 -0.000005 0.000549 -0.000042 0.001858 -0.049726 13 14 15 16 1 C 0.093208 0.000216 -0.010548 -0.020941 2 H -0.010545 -0.000016 -0.000294 -0.000560 3 H -0.020968 0.000399 -0.000560 0.000955 4 C -0.055822 0.000011 0.001083 -0.006379 5 C -0.018444 0.000218 0.000187 0.000459 6 H 0.000216 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112863 -0.042395 0.003386 0.000549 10 H 0.003386 -0.002381 -0.000062 -0.000042 11 H 0.000550 0.002278 -0.000042 0.001858 12 C 0.438599 0.407686 -0.044478 -0.049726 13 C 5.373091 -0.042396 0.387631 0.397074 14 H -0.042396 0.468802 -0.002380 0.002275 15 H 0.387631 -0.002380 0.471743 -0.024092 16 H 0.397074 0.002275 -0.024092 0.474400 Mulliken charges: 1 1 C -0.433358 2 H 0.218459 3 H 0.223813 4 C -0.225024 5 C -0.433415 6 H 0.207335 7 H 0.218406 8 H 0.223853 9 C -0.433465 10 H 0.218397 11 H 0.223786 12 C -0.224955 13 C -0.433366 14 H 0.207296 15 H 0.218452 16 H 0.223785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008914 4 C -0.017689 5 C 0.008844 9 C 0.008718 12 C -0.017658 13 C 0.008872 APT charges: 1 1 C 0.084328 2 H 0.018109 3 H -0.009740 4 C -0.212619 5 C 0.084295 6 H 0.027445 7 H 0.018003 8 H -0.009725 9 C 0.084296 10 H 0.017982 11 H -0.009797 12 C -0.212623 13 C 0.084276 14 H 0.027417 15 H 0.018092 16 H -0.009740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092697 4 C -0.185175 5 C 0.092573 9 C 0.092481 12 C -0.185205 13 C 0.092629 Electronic spatial extent (au): = 569.8577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0016 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6411 ZZ= -36.8758 XY= 0.0058 XZ= -2.0213 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4118 YY= 3.3233 ZZ= 2.0885 XY= 0.0058 XZ= -2.0213 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0103 ZZZ= -0.0003 XYY= -0.0018 XXY= 0.0005 XXZ= -0.0057 XZZ= -0.0027 YZZ= -0.0014 YYZ= 0.0007 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6052 YYYY= -308.2162 ZZZZ= -86.5028 XXXY= 0.0390 XXXZ= -13.2139 YYYX= 0.0105 YYYZ= 0.0111 ZZZX= -2.6464 ZZZY= 0.0045 XXYY= -111.4685 XXZZ= -73.4532 YYZZ= -68.8268 XXYZ= 0.0031 YYXZ= -4.0210 ZZXY= 0.0014 N-N= 2.317647391599D+02 E-N=-1.001870519185D+03 KE= 2.312270062702D+02 Exact polarizability: 64.152 0.007 70.939 -5.799 0.005 49.771 Approx polarizability: 63.858 0.006 69.188 -7.394 0.007 45.885 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 --- -817.7990 -4.8822 -3.3206 -0.0011 -0.0009 -0.0005 Low frequencies --- 3.7186 209.5833 396.0861 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0533626 2.5599465 0.4529034 Diagonal vibrational hyperpolarizability: 0.0263828 0.0324567 0.0051770 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 -- -817.7990 209.5833 396.0861 Red. masses -- 9.8919 2.2190 6.7676 Frc consts -- 3.8978 0.0574 0.6256 IR Inten -- 5.8578 1.5790 0.0000 Raman Activ -- 0.0003 0.0000 16.9298 Depolar (P) -- 0.3456 0.4859 0.3848 Depolar (U) -- 0.5136 0.6540 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.03 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2171 421.9629 497.0819 Red. masses -- 4.3762 1.9980 1.8039 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0004 6.3646 0.0000 Raman Activ -- 17.2116 0.0007 3.8817 Depolar (P) -- 0.7500 0.7413 0.5420 Depolar (U) -- 0.8571 0.8515 0.7030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0337 574.7606 876.2056 Red. masses -- 1.5776 2.6360 1.6028 Frc consts -- 0.2592 0.5131 0.7250 IR Inten -- 1.2964 0.0000 171.8111 Raman Activ -- 0.0001 36.2114 0.0083 Depolar (P) -- 0.7279 0.7495 0.7202 Depolar (U) -- 0.8425 0.8568 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.35 0.03 0.11 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.32 0.00 0.17 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.35 -0.03 0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.37 0.03 0.12 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.34 0.00 0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.37 -0.03 0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.15 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6986 905.3246 909.6461 Red. masses -- 1.3916 1.1814 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.1475 30.2422 0.0013 Raman Activ -- 9.7358 0.0002 0.7400 Depolar (P) -- 0.7222 0.6064 0.7500 Depolar (U) -- 0.8387 0.7550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 6 1 -0.42 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.26 8 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 11 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 0.30 0.02 0.15 0.42 -0.02 0.17 0.20 0.11 0.25 16 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 13 14 15 A A A Frequencies -- 1019.1819 1087.1970 1097.1163 Red. masses -- 1.2972 1.9466 1.2731 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4765 0.0002 38.3911 Raman Activ -- 0.0000 36.4358 0.0001 Depolar (P) -- 0.1899 0.1281 0.1857 Depolar (U) -- 0.3192 0.2271 0.3133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 3 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 6 1 0.00 -0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 7 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 8 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4404 1135.3776 1137.3350 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7605 1.2931 0.7820 IR Inten -- 0.0001 4.3064 2.7762 Raman Activ -- 3.5587 0.0001 0.0001 Depolar (P) -- 0.7500 0.7493 0.1129 Depolar (U) -- 0.8571 0.8567 0.2029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.25 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 -0.23 -0.12 0.05 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9808 1222.0352 1247.4031 Red. masses -- 1.2572 1.1710 1.2331 Frc consts -- 1.0053 1.0304 1.1304 IR Inten -- 0.0001 0.0000 0.0005 Raman Activ -- 21.0032 12.6294 7.7139 Depolar (P) -- 0.6652 0.0864 0.7500 Depolar (U) -- 0.7989 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.35 -0.06 -0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.06 0.01 -0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 8 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.06 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.02 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.35 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1938 1367.9593 1391.5928 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2700 1.6091 2.1360 IR Inten -- 6.1766 2.9489 0.0000 Raman Activ -- 0.0007 0.0001 23.8900 Depolar (P) -- 0.7351 0.1312 0.2107 Depolar (U) -- 0.8473 0.2319 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.24 -0.03 -0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9833 1414.4619 1575.2662 Red. masses -- 1.3653 1.9621 1.4005 Frc consts -- 1.6038 2.3129 2.0475 IR Inten -- 0.0002 1.1738 4.9111 Raman Activ -- 26.1102 0.0035 0.0000 Depolar (P) -- 0.7500 0.7156 0.1904 Depolar (U) -- 0.8571 0.8342 0.3199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0060 1677.7914 1679.4827 Red. masses -- 1.2440 1.4326 1.2231 Frc consts -- 1.8904 2.3760 2.0327 IR Inten -- 0.0000 0.1986 11.5242 Raman Activ -- 18.3183 0.0002 0.0018 Depolar (P) -- 0.7500 0.6152 0.7487 Depolar (U) -- 0.8571 0.7618 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.31 3 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.32 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.28 0.07 -0.15 -0.33 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.08 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7392 1732.0856 3299.0212 Red. masses -- 1.2186 2.5179 1.0602 Frc consts -- 2.0281 4.4507 6.7984 IR Inten -- 0.0012 0.0000 16.5084 Raman Activ -- 18.7518 3.3187 6.5711 Depolar (P) -- 0.7470 0.7500 0.7452 Depolar (U) -- 0.8552 0.8571 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.02 0.00 2 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.06 -0.18 -0.09 3 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.02 -0.01 0.12 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 -0.01 -0.04 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 7 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.15 0.43 -0.22 8 1 0.07 0.33 -0.05 0.04 0.32 -0.06 -0.06 0.02 0.36 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 -0.01 0.04 -0.01 10 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.14 -0.41 -0.21 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.06 -0.01 0.35 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.02 0.00 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.23 15 1 0.06 -0.15 -0.32 0.03 -0.02 -0.22 0.06 0.18 -0.09 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.02 0.01 0.12 34 35 36 A A A Frequencies -- 3299.6726 3303.8919 3305.9686 Red. masses -- 1.0591 1.0633 1.0572 Frc consts -- 6.7940 6.8385 6.8075 IR Inten -- 2.5258 0.3782 41.7663 Raman Activ -- 42.1833 147.9504 1.1448 Depolar (P) -- 0.7496 0.2677 0.3497 Depolar (U) -- 0.8569 0.4224 0.5182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 2 1 0.14 -0.41 -0.21 0.09 -0.27 -0.14 -0.12 0.34 0.18 3 1 -0.07 -0.02 0.39 -0.04 -0.01 0.20 0.06 0.02 -0.35 4 6 0.00 0.00 -0.01 0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 6 1 -0.04 0.00 0.09 -0.14 0.00 0.35 0.02 0.00 -0.04 7 1 -0.06 -0.19 0.10 0.11 0.31 -0.16 0.10 0.28 -0.15 8 1 0.03 -0.01 -0.21 -0.05 0.01 0.25 -0.05 0.01 0.31 9 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 10 1 -0.06 0.18 0.09 -0.11 0.33 0.17 -0.10 0.29 0.15 11 1 0.03 0.01 -0.20 0.05 0.01 -0.27 0.05 0.01 -0.32 12 6 0.00 0.00 -0.01 -0.01 0.00 0.03 0.00 0.00 0.00 13 6 -0.01 -0.04 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 14 1 -0.04 0.00 0.10 0.14 0.00 -0.36 -0.01 0.00 0.04 15 1 0.14 0.42 -0.22 -0.09 -0.26 0.14 0.12 0.33 -0.17 16 1 -0.07 0.02 0.39 0.04 -0.01 -0.20 -0.06 0.02 0.35 37 38 39 A A A Frequencies -- 3316.7968 3319.3822 3372.3519 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0347 7.4686 IR Inten -- 26.5361 0.0193 6.2281 Raman Activ -- 0.1781 319.7997 0.1708 Depolar (P) -- 0.1518 0.1416 0.6498 Depolar (U) -- 0.2636 0.2480 0.7877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 0.02 -0.07 -0.04 -0.04 0.13 0.06 -0.09 0.28 0.13 3 1 -0.04 -0.01 0.21 0.04 0.02 -0.27 -0.06 -0.03 0.34 4 6 -0.02 0.00 0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 0.23 0.00 -0.57 -0.21 0.00 0.53 0.00 0.00 -0.01 7 1 0.02 0.07 -0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 8 1 -0.03 0.01 0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.38 9 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 0.02 -0.07 -0.04 0.04 -0.12 -0.06 -0.10 0.30 0.15 11 1 -0.04 -0.01 0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.37 12 6 -0.02 0.00 0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 0.23 0.00 -0.59 0.20 0.00 -0.51 0.00 0.00 0.01 15 1 0.02 0.08 -0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 16 1 -0.04 0.01 0.22 -0.04 0.01 0.26 0.06 -0.03 -0.35 40 41 42 A A A Frequencies -- 3377.9951 3378.3489 3382.8831 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4931 7.4884 7.4989 IR Inten -- 0.0115 0.0801 43.2528 Raman Activ -- 123.8078 93.9929 0.1637 Depolar (P) -- 0.6456 0.7454 0.7421 Depolar (U) -- 0.7847 0.8542 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 2 1 -0.08 0.25 0.12 -0.11 0.31 0.15 0.09 -0.28 -0.14 3 1 -0.05 -0.02 0.30 -0.06 -0.03 0.41 0.06 0.03 -0.38 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 7 1 -0.11 -0.31 0.15 0.08 0.24 -0.11 0.09 0.25 -0.12 8 1 -0.06 0.03 0.39 0.05 -0.02 -0.33 0.05 -0.03 -0.35 9 6 -0.01 0.02 0.03 -0.02 0.03 0.05 -0.01 0.02 0.04 10 1 0.07 -0.22 -0.11 0.11 -0.33 -0.16 0.09 -0.26 -0.12 11 1 0.05 0.02 -0.27 0.07 0.03 -0.44 0.05 0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.03 0.05 0.01 0.02 -0.03 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.03 0.06 0.00 -0.16 15 1 0.11 0.34 -0.16 -0.07 -0.22 0.10 0.09 0.28 -0.13 16 1 0.07 -0.03 -0.41 -0.04 0.02 0.29 0.06 -0.03 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14120 447.35315 730.11163 X 0.99990 0.00042 -0.01380 Y -0.00041 1.00000 0.00001 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19361 0.11863 Rotational constants (GHZ): 4.59057 4.03427 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.4 (Joules/Mol) 95.77208 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.88 603.16 607.11 715.19 (Kelvin) 759.72 826.95 1260.66 1261.37 1302.56 1308.78 1466.37 1564.23 1578.50 1593.36 1633.55 1636.37 1676.15 1758.23 1794.73 1823.21 1968.19 2002.19 2031.53 2035.09 2266.45 2310.68 2413.96 2416.40 2418.21 2492.08 4746.55 4747.49 4753.56 4756.55 4772.12 4775.84 4852.06 4860.18 4860.68 4867.21 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813464D-57 -57.089662 -131.453804 Total V=0 0.129322D+14 13.111674 30.190745 Vib (Bot) 0.216970D-69 -69.663600 -160.406366 Vib (Bot) 1 0.947831D+00 -0.023269 -0.053579 Vib (Bot) 2 0.451279D+00 -0.345555 -0.795669 Vib (Bot) 3 0.419101D+00 -0.377681 -0.869643 Vib (Bot) 4 0.415500D+00 -0.381429 -0.878272 Vib (Bot) 5 0.331491D+00 -0.479528 -1.104154 Vib (Bot) 6 0.303431D+00 -0.517940 -1.192602 Vib (Bot) 7 0.266513D+00 -0.574282 -1.322334 Vib (V=0) 0.344934D+01 0.537736 1.238183 Vib (V=0) 1 0.157163D+01 0.196349 0.452111 Vib (V=0) 2 0.117354D+01 0.069497 0.160023 Vib (V=0) 3 0.115242D+01 0.061609 0.141860 Vib (V=0) 4 0.115011D+01 0.060739 0.139856 Vib (V=0) 5 0.109991D+01 0.041355 0.095224 Vib (V=0) 6 0.108487D+01 0.035377 0.081458 Vib (V=0) 7 0.106659D+01 0.027999 0.064471 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128275D+06 5.108141 11.761928 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000892 -0.000072188 0.000029846 2 1 -0.000009347 -0.000018078 0.000017492 3 1 0.000021216 0.000013379 -0.000042411 4 6 -0.000053369 -0.000055252 0.000022593 5 6 0.000118695 0.000036158 -0.000041468 6 1 0.000000171 0.000001506 0.000002652 7 1 -0.000053214 0.000021400 -0.000025235 8 1 -0.000025892 0.000002260 0.000033687 9 6 0.000024448 -0.000134004 -0.000059040 10 1 -0.000004464 0.000001060 0.000045219 11 1 0.000021651 0.000019769 0.000054153 12 6 -0.000061403 0.000094696 -0.000051568 13 6 0.000028266 0.000073988 -0.000035702 14 1 0.000001281 0.000000138 -0.000012294 15 1 0.000001996 0.000021819 -0.000012086 16 1 -0.000010927 -0.000006652 0.000074163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134004 RMS 0.000044677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098501 RMS 0.000022591 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 --- -0.06237 0.00600 0.00965 0.01192 0.01323 Eigenvalues --- 0.01574 0.01931 0.02570 0.02661 0.03266 Eigenvalues --- 0.03458 0.03677 0.04930 0.05374 0.06031 Eigenvalues --- 0.06323 0.06662 0.06825 0.07272 0.08294 Eigenvalues --- 0.08636 0.09158 0.09746 0.12594 0.13758 Eigenvalues --- 0.14176 0.16949 0.17204 0.29877 0.33968 Eigenvalues --- 0.36115 0.37534 0.38731 0.38941 0.39181 Eigenvalues --- 0.39199 0.39390 0.39671 0.39828 0.45609 Eigenvalues --- 0.51543 0.54446 Eigenvectors required to have negative eigenvalues: R4 R9 D30 A16 A20 1 0.55832 -0.40205 -0.15222 0.14889 0.14417 R3 R16 R5 R15 D16 1 -0.14404 -0.14379 0.14020 0.13907 -0.13605 Angle between quadratic step and forces= 59.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054848 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R2 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R3 2.62524 -0.00001 0.00000 0.00009 0.00009 2.62534 R4 3.81842 0.00001 0.00000 -0.00036 -0.00036 3.81806 R5 2.62535 0.00005 0.00000 -0.00001 -0.00001 2.62534 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R7 2.03348 -0.00006 0.00000 -0.00015 -0.00015 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81745 0.00000 0.00000 0.00061 0.00061 3.81806 R10 4.52103 -0.00001 0.00000 -0.00034 -0.00034 4.52070 R11 4.81095 -0.00002 0.00000 -0.00034 -0.00034 4.81060 R12 4.51944 0.00002 0.00000 0.00126 0.00126 4.52070 R13 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R14 2.03012 -0.00001 0.00000 -0.00010 -0.00010 2.03002 R15 2.62530 0.00010 0.00000 0.00004 0.00004 2.62534 R16 2.62525 -0.00002 0.00000 0.00009 0.00009 2.62534 R17 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R18 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R19 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 2.07720 -0.00002 0.00000 -0.00012 -0.00012 2.07707 A3 1.75493 0.00002 0.00000 0.00036 0.00036 1.75528 A4 2.07479 0.00001 0.00000 -0.00005 -0.00005 2.07474 A5 1.68366 -0.00006 0.00000 -0.00050 -0.00050 1.68316 A6 1.77732 0.00003 0.00000 0.00030 0.00030 1.77762 A7 2.10327 -0.00002 0.00000 -0.00013 -0.00013 2.10314 A8 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A9 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A10 2.07712 -0.00002 0.00000 -0.00005 -0.00005 2.07707 A11 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A12 1.77781 0.00000 0.00000 -0.00019 -0.00019 1.77762 A13 1.57996 0.00000 0.00000 -0.00042 -0.00042 1.57954 A14 1.98640 0.00002 0.00000 0.00011 0.00011 1.98651 A15 1.75542 0.00002 0.00000 -0.00013 -0.00013 1.75528 A16 2.14042 0.00001 0.00000 0.00050 0.00050 2.14092 A17 1.75586 -0.00002 0.00000 -0.00058 -0.00058 1.75528 A18 1.77785 0.00000 0.00000 -0.00023 -0.00023 1.77762 A19 1.49309 -0.00001 0.00000 -0.00012 -0.00012 1.49297 A20 2.14152 -0.00001 0.00000 -0.00060 -0.00060 2.14092 A21 1.58009 -0.00002 0.00000 -0.00056 -0.00056 1.57954 A22 1.98652 -0.00002 0.00000 0.00000 -0.00001 1.98651 A23 2.07696 -0.00001 0.00000 0.00012 0.00012 2.07707 A24 2.07414 0.00004 0.00000 0.00061 0.00061 2.07474 A25 1.27423 0.00001 0.00000 0.00028 0.00028 1.27451 A26 2.10323 -0.00004 0.00000 -0.00009 -0.00009 2.10314 A27 2.06278 0.00002 0.00000 0.00005 0.00005 2.06283 A28 2.06271 0.00001 0.00000 0.00012 0.00012 2.06283 A29 1.77709 0.00003 0.00000 0.00053 0.00053 1.77762 A30 1.75492 0.00002 0.00000 0.00036 0.00036 1.75528 A31 1.68408 -0.00007 0.00000 -0.00092 -0.00092 1.68316 A32 2.07716 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A33 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07474 A34 1.98635 0.00002 0.00000 0.00016 0.00016 1.98651 D1 3.10255 0.00000 0.00000 0.00013 0.00013 3.10268 D2 0.31548 0.00001 0.00000 0.00009 0.00009 0.31556 D3 -0.62501 0.00001 0.00000 -0.00002 -0.00002 -0.62503 D4 2.87110 0.00002 0.00000 -0.00007 -0.00007 2.87103 D5 1.19532 -0.00004 0.00000 -0.00045 -0.00045 1.19487 D6 -1.59175 -0.00003 0.00000 -0.00049 -0.00049 -1.59224 D7 -3.10537 0.00001 0.00000 0.00083 0.00083 -3.10453 D8 1.03301 0.00000 0.00000 0.00061 0.00061 1.03362 D9 -0.98724 0.00000 0.00000 0.00060 0.00060 -0.98664 D10 1.15758 0.00000 0.00000 0.00081 0.00081 1.15839 D11 -0.98723 0.00000 0.00000 0.00059 0.00059 -0.98664 D12 -3.00748 0.00000 0.00000 0.00058 0.00058 -3.00690 D13 -0.96044 0.00001 0.00000 0.00094 0.00094 -0.95950 D14 -3.10525 0.00000 0.00000 0.00071 0.00071 -3.10453 D15 1.15769 0.00000 0.00000 0.00070 0.00070 1.15839 D16 -3.10260 -0.00001 0.00000 -0.00009 -0.00009 -3.10268 D17 0.62508 0.00001 0.00000 -0.00005 -0.00005 0.62503 D18 -1.19448 0.00000 0.00000 -0.00039 -0.00039 -1.19487 D19 -1.61573 0.00000 0.00000 -0.00031 -0.00031 -1.61604 D20 -0.31552 -0.00001 0.00000 -0.00004 -0.00004 -0.31556 D21 -2.87103 0.00001 0.00000 0.00000 0.00000 -2.87103 D22 1.59259 0.00000 0.00000 -0.00035 -0.00035 1.59224 D23 1.17135 0.00000 0.00000 -0.00027 -0.00027 1.17108 D24 3.10369 0.00002 0.00000 0.00084 0.00084 3.10453 D25 0.95849 0.00004 0.00000 0.00101 0.00101 0.95950 D26 -1.03429 0.00000 0.00000 0.00068 0.00068 -1.03362 D27 3.10369 0.00002 0.00000 0.00085 0.00085 3.10453 D28 -0.29914 0.00001 0.00000 -0.00046 -0.00046 -0.29960 D29 1.45526 -0.00001 0.00000 -0.00096 -0.00096 1.45430 D30 -2.24477 0.00001 0.00000 0.00031 0.00031 -2.24446 D31 -1.19480 0.00000 0.00000 -0.00007 -0.00007 -1.19487 D32 1.59202 -0.00001 0.00000 0.00022 0.00022 1.59224 D33 -1.61632 0.00001 0.00000 0.00028 0.00028 -1.61604 D34 1.17051 0.00001 0.00000 0.00058 0.00058 1.17108 D35 -3.10342 0.00003 0.00000 0.00073 0.00073 -3.10268 D36 -0.31659 0.00002 0.00000 0.00103 0.00103 -0.31556 D37 0.62561 0.00001 0.00000 -0.00058 -0.00058 0.62503 D38 -2.87075 0.00000 0.00000 -0.00028 -0.00028 -2.87103 D39 1.19550 -0.00003 0.00000 -0.00063 -0.00063 1.19487 D40 3.10256 0.00000 0.00000 0.00013 0.00013 3.10268 D41 -0.62520 0.00003 0.00000 0.00017 0.00017 -0.62503 D42 -1.59134 -0.00003 0.00000 -0.00091 -0.00091 -1.59224 D43 0.31572 0.00000 0.00000 -0.00016 -0.00016 0.31556 D44 2.87115 0.00003 0.00000 -0.00011 -0.00011 2.87104 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001916 0.001800 NO RMS Displacement 0.000548 0.001200 YES Predicted change in Energy=-2.475937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RHF|3-21G|C6H10|JL8913|08-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op timisation of TS Chair with frozen bonds||0,1|C,-1.473020723,0.3087875 849,0.4801861403|H,-2.3971277462,-0.2176590594,0.3170947657|H,-1.59150 91105,1.371524924,0.5827526594|C,-0.4518928828,-0.3229404199,1.1788629 355|C,0.770382342,0.3100388277,1.3671763016|H,-0.4902172689,-1.3935998 782,1.2772536924|H,1.5566645277,-0.2155706978,1.8804302722|H,0.7857500 198,1.3728467399,1.5227131862|C,1.5130383881,0.346086006,-0.5111206271 |H,2.4368791502,0.873225072,-0.3486680171|H,1.6322504496,-0.7165588887 ,-0.6144882215|C,0.4915196347,0.9769379929,-1.2100773844|C,-0.73011824 8,0.3429072219,-1.3986000129|H,0.5288266477,2.0476516057,-1.3083268467 |H,-1.5167161946,0.8677284591,-1.9119719954|H,-0.7444901059,-0.7199195 502,-1.5541816283||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222| RMSD=1.417e-009|RMSF=4.468e-005|ZeroPoint=0.1526225|Thermal=0.1579818| Dipole=-0.0004991,0.0000386,-0.00042|DipoleDeriv=0.1117504,0.1336336,- 0.1030553,-0.0905443,0.0900025,0.0477364,-0.1612932,-0.0227709,0.05123 24,-0.1010136,-0.038244,-0.0218617,-0.0647447,0.0274168,-0.014202,0.03 57126,-0.0325988,0.1279235,0.0124843,-0.0225288,0.0122485,0.0532449,-0 .0851068,-0.0415154,0.0106312,-0.014679,0.0434027,-0.0770202,-0.082886 9,0.2554522,0.0503149,0.0616752,-0.1262187,0.2555338,0.2099981,-0.6225 129,-0.0483674,-0.0822789,0.009676,0.0324233,0.0899914,0.0968387,0.068 321,-0.1079362,0.2112607,0.0511374,0.0154391,-0.0498571,-0.0276602,-0. 1262561,0.0701743,-0.0497623,-0.0388748,0.1574527,0.0127216,0.0501973, -0.0859311,0.0569351,0.0274946,0.0338802,-0.1433934,0.0022546,0.013792 3,0.0383525,0.0265997,-0.0169918,-0.0102709,-0.085172,-0.0668627,-0.01 55645,0.0047453,0.0176452,0.1117766,0.1338043,-0.1030019,-0.0899173,0. 0900998,0.0482386,-0.161944,-0.0226351,0.0510113,-0.1010376,-0.0383726 ,-0.0217554,-0.0649016,0.0273001,-0.014275,0.0360084,-0.032614,0.12768 2,0.0123513,-0.0224404,0.0122371,0.0533999,-0.0852232,-0.041636,0.0109 348,-0.01493,0.0434824,-0.0770186,-0.083298,0.2560042,0.0495066,0.0617 446,-0.1262641,0.2553855,0.2100697,-0.6225944,-0.0484845,-0.0821557,0. 0095891,0.0330648,0.0899076,0.0968907,0.0681826,-0.1077566,0.2114063,0 .0511843,0.0156671,-0.0499433,-0.0275016,-0.1263417,0.0701059,-0.04983 72,-0.0389761,0.1574098,0.0128016,0.0501399,-0.0859666,0.0568867,0.027 588,0.0337778,-0.1435121,0.002096,0.0138877,0.038382,0.0267242,-0.0168 43,-0.0102356,-0.0851209,-0.0666688,-0.0154032,0.0046078,0.0175185|Pol ar=69.4621247,3.2138418,53.8507361,3.7233348,-8.0823388,61.5491018|Pol arDeriv=-2.4249766,3.0397471,-0.273897,2.9062264,0.2483142,-0.7538652, 3.1202298,1.1668897,-2.0248932,-1.0070703,-1.1347459,0.9347863,4.24947 24,-1.8643703,-3.4107878,1.6797773,6.9918716,-1.2626128,-8.883529,-2.3 098656,-0.978017,-0.0774302,0.1110948,0.0978155,-2.8089863,-2.7929813, -1.1087537,-0.0744223,-0.0821568,-0.139543,-0.9212089,0.0881923,0.0456 126,-1.5658724,-1.3259528,-0.1756457,-2.1952605,1.5546638,-0.6978836,0 .5128101,-0.1176826,0.2107974,1.6290747,-2.5813774,5.64685,-0.5415457, 1.1583768,0.6043202,-0.2686957,-0.118164,1.1814693,-0.8289369,0.989128 1,0.5644847,1.3028967,-3.9742436,-0.751005,0.0006606,0.7432216,-4.1626 731,-1.7671606,-1.1190737,2.4585136,0.9249226,2.8289975,-3.7501685,0.4 874748,0.7411306,1.8741797,-3.9881571,-5.5602504,6.8608634,-3.2381802, 4.0710961,2.5474402,-1.0499429,-2.9795513,3.4478291,1.0778509,-0.07022 91,-2.0204003,1.1578413,-1.6311042,2.9539072,1.5971644,-0.8554002,-2.3 051716,2.6018862,5.953894,2.7961263,-0.5558998,-1.4792662,0.1321705,0. 4244421,-0.0521492,0.2366194,-0.3885364,-0.9869105,-8.7828876,0.181157 ,2.5069214,-0.7784824,0.2500218,-0.0508002,-0.3266192,0.1674619,-1.369 8158,0.5654865,4.939503,-1.7476179,0.6797785,3.4529574,-0.5075739,2.23 06282,-1.6341081,2.0915557,-1.103659,-1.3253193,1.8483097,-1.312614,1. 6980398,-0.4855002,0.7009291,2.8682164,-1.8822155,3.5103207,0.8887809, 1.1733111,-0.302412,1.1465304,0.2887337,0.3551385,0.6085084,1.0881469, 5.6505351,0.5460246,2.6106988,1.6231083,-0.1377966,0.2883269,1.3405176 ,0.5797516,1.3705557,1.7018128,2.416246,-3.0334362,0.2683228,-2.900486 1,-0.2519213,0.7486044,-3.1048588,-1.1799575,2.0217554,1.0032505,1.142 9283,-0.9183876,-4.2564054,1.8646645,3.4254529,-1.6712262,-6.9892744,1 .2145431,8.8816672,2.3137983,0.9807442,0.0744093,-0.1106531,-0.098351, 2.812282,2.7965606,1.1139139,0.07355,0.0809383,0.1399204,0.9171518,-0. 0878718,-0.0470337,1.5654401,1.3262777,0.1773389,2.1987762,-1.556348,0 .6997348,-0.5156252,0.1184109,-0.212089,-1.632771,2.583872,-5.6429962, 0.5430124,-1.1607213,-0.6042817,0.2675619,0.1198681,-1.1852823,0.83072 5,-0.9898064,-0.5628924,-1.2784583,3.9695184,0.7528518,-0.0113109,-0.7 368845,4.2009451,1.7650939,1.1328484,-2.4593158,-0.9250458,-2.829497,3 .7552853,-0.4835602,-0.7415105,-1.8785813,3.9911969,5.5652328,-6.84276 78,3.2207383,-4.0710806,-2.5467541,1.0611033,2.9740726,-3.4818109,-1.0 895078,0.06243,2.0239037,-1.1574942,1.6253609,-2.9714593,-1.5845418,0. 854002,2.2961697,-2.6156739,-5.9571573,-2.7616624,0.5537769,1.4787334, -0.1380592,-0.4233198,0.0546011,-0.2371931,0.3873481,0.9815413,8.78401 98,-0.179325,-2.5056902,0.7773699,-0.2485881,0.0506937,0.327313,-0.169 4928,1.3696026,-0.5646775,-4.9414613,1.7444013,-0.6773918,-3.455104,0. 5050817,-2.2301711,1.6322936,-2.0887349,1.0978788,1.3240201,-1.846373, 1.3099734,-1.7001889,0.4839506,-0.6990319,-2.8685088,1.8798977,-3.5142 056,-0.8846195,-1.1734112,0.3043767,-1.1459204,-0.2871148,-0.3522243,- 0.6067524,-1.0845802,-5.6544645,-0.5435559,-2.6122433,-1.6237345,0.134 0987,-0.2872114,-1.3391361,-0.5765872,-1.3719877,-1.7065122|HyperPolar =-0.0541364,0.0115078,0.0320707,0.008303,-0.027506,-0.0004458,-0.00488 12,-0.0365714,-0.0219199,-0.0307682|PG=C01 [X(C6H10)]|NImag=1||0.71092 373,-0.01371619,0.72808069,0.18371030,0.01424530,0.13170305,-0.2858595 3,-0.12473534,-0.05320802,0.30328060,-0.13096023,-0.14341529,-0.021945 31,0.13875941,0.14349246,-0.03826480,-0.02143379,-0.04254088,0.0519714 5,0.02308886,0.05297373,-0.06862411,0.03063989,-0.01326091,0.00636318, -0.03115245,-0.00369019,0.06531236,0.03070854,-0.36612645,-0.02645166, 0.00328225,-0.01372036,-0.00109659,-0.03370289,0.38962573,-0.00145742, -0.04012771,-0.03236356,0.00071212,-0.00400242,0.00026941,0.00415971,0 .02759793,0.05255856,-0.27022406,0.07486281,-0.02985929,-0.01472216,0. 01743165,-0.02822909,0.00620350,-0.00121303,-0.01512516,0.65447803,0.1 0598756,-0.19574585,0.06413324,-0.01746777,0.01224823,-0.01351139,0.02 728880,-0.01539376,0.02728112,0.03810195,0.75700761,-0.11988566,0.0566 7280,-0.09239555,0.00112807,0.00083903,-0.00306583,0.00593331,-0.00182 310,-0.00250866,0.16797813,-0.09649018,0.29619682,-0.05251022,0.010753 41,-0.09526073,-0.00364045,0.00373229,0.00115793,-0.00290598,-0.000765 87,0.01083060,-0.26149353,-0.12123380,-0.03878128,0.62319889,0.0098256 1,0.02760695,-0.02648428,0.00263667,-0.00100335,0.00617264,-0.00063489 ,0.00112954,0.00320049,-0.09335336,-0.19590748,-0.00981536,0.00022332, 0.72793660,-0.01261250,-0.02598189,0.06260029,-0.00310351,0.00147459,- 0.00158046,0.00383095,-0.00019369,-0.00887704,-0.12878749,-0.02576942, -0.10083478,0.27701271,0.02006368,0.21924333,0.00279183,0.03173033,-0. 00163170,0.00029839,-0.00017947,0.00278351,-0.00220661,0.00226746,-0.0 0600324,-0.06753341,-0.00943141,-0.00844638,0.00148526,-0.03681511,0.0 0001597,0.06807844,-0.00277651,-0.01471352,-0.00070941,0.00073172,0.00 124360,-0.00066564,0.00152802,0.00031659,0.00260080,-0.01302036,-0.358 92776,0.03332451,0.00252838,-0.01474487,0.00138881,0.01402523,0.384625 55,-0.00142374,0.02000990,0.00318645,0.00176316,-0.00084163,-0.0041549 2,-0.00361609,0.00060552,0.00428772,-0.00843877,0.02423748,-0.04956403 ,-0.00019483,-0.00708989,0.00453014,0.01361618,-0.03589955,0.03908293, -0.00364189,-0.00614084,0.00116430,-0.00099315,0.00061500,-0.00098519, 0.00045347,-0.00028538,-0.00007573,-0.02279552,0.02194453,-0.01961000, -0.21778561,0.10546454,-0.11098474,0.00048475,-0.00007938,0.00258230,0 .23817063,-0.00373392,-0.00101425,-0.00147673,-0.00097267,0.00058946,0 .00013591,-0.00047138,0.00030741,-0.00001596,-0.01332028,0.01224992,-0 .01132747,0.11034999,-0.14313083,0.07340953,0.00070587,0.00124390,-0.0 0049021,-0.11680437,0.14318881,-0.00309453,0.00268422,-0.00157112,-0.0 0033092,0.00076390,0.00041084,-0.00057417,0.00072308,0.00030670,0.0097 2895,0.00209311,0.00499910,-0.12591316,0.06950030,-0.11073613,0.001562 83,-0.00098511,-0.00433345,0.12155017,-0.07789531,0.11821477,0.0016185 8,-0.00172245,0.00601287,0.00005978,0.00035505,0.00034257,-0.00016572, 0.00111893,-0.00053022,-0.00242639,-0.03855144,-0.00589073,-0.05899652 ,0.00537031,-0.01170322,-0.00396504,-0.00289798,-0.00411756,0.00199750 ,0.02547896,0.00534690,0.06349228,0.00069143,0.00112867,0.00038237,-0. 00028704,0.00030788,0.00072432,-0.00033540,0.00071592,-0.00128133,0.00 214776,-0.01542091,-0.00049829,-0.00404082,-0.36612178,-0.04023139,-0. 00207195,0.00031197,-0.00111168,-0.00162579,-0.01369170,-0.00303563,0. 00541224,0.38962333,-0.00100194,0.00276018,-0.01341516,-0.00015612,0.0 0031141,0.00070195,-0.00099400,-0.00070460,0.00146201,0.01519355,0.001 27037,0.00614974,-0.02350156,-0.05018618,-0.04190744,-0.00173210,0.000 85102,0.00604295,0.00091578,0.01838921,0.00460133,0.00603773,0.0431185 3,0.05438399,-0.00348187,0.00275829,-0.01590545,-0.00003131,-0.0000366 6,0.00156592,-0.00059893,0.00024322,0.00217795,-0.00375519,0.00178663, 0.01128617,-0.02970247,-0.00001890,0.00298937,0.00060880,0.00014141,-0 .00034210,0.00332302,-0.00084994,-0.00875705,-0.00091016,-0.00005868,0 .00099037,0.71098821,0.00277333,-0.01035319,0.03125824,0.00045786,-0.0 0053292,-0.00150657,0.00101774,0.00004954,-0.00247097,-0.03745166,-0.0 0348660,-0.00285008,0.03058615,-0.02216442,-0.03261875,-0.00030505,-0. 00033085,0.00070326,-0.00350452,0.00075626,0.00961004,0.00478344,0.000 28823,-0.01102862,-0.01368164,0.72773182,-0.01589404,0.03119491,-0.106 43534,-0.00240252,0.00195843,0.00676956,-0.00413243,0.00060042,0.01008 577,0.12195258,0.01172156,0.02775778,-0.11479899,-0.04480749,0.0896588 6,0.00040687,-0.00043628,0.00073634,0.00849964,-0.00273832,-0.01764457 ,0.00868545,0.00053657,-0.02623013,0.18354532,0.01469115,0.13179389,-0 .00002974,0.00045450,-0.00240093,-0.00010686,0.00001913,0.00022842,-0. 00012154,-0.00001382,0.00024487,0.00166511,0.00136291,0.00171301,-0.00 659794,-0.00401814,0.00184034,0.00011025,-0.00005756,0.00003927,0.0004 7029,-0.00033684,-0.00003414,-0.00016590,0.00063485,-0.00042144,-0.285 70283,-0.12483400,-0.05304858,0.30311144,-0.00003636,-0.00053189,0.001 95853,0.00001904,-0.00002539,-0.00000764,0.00009531,-0.00001329,-0.000 19952,-0.00129679,-0.00005965,-0.00093031,0.00249228,0.00075518,-0.001 41822,0.00011709,0.00018330,0.00001820,-0.00013462,-0.00038005,0.00063 813,0.00014243,0.00033044,0.00025126,-0.13106780,-0.14359024,-0.021913 22,0.13887385,0.14367597,0.00156498,-0.00149490,0.00675923,0.00022901, -0.00000751,-0.00062595,0.00024369,-0.00006861,-0.00074528,-0.00530554 ,-0.00174420,-0.00370763,0.01908211,0.00942950,-0.00771176,-0.00021555 ,0.00013018,-0.00009588,-0.00056443,0.00055806,0.00110780,-0.00010997, -0.00018363,0.00202844,-0.03808184,-0.02138153,-0.04250110,0.05181400, 0.02304900,0.05293229,-0.00060048,0.00101695,-0.00413737,-0.00012168,0 .00009554,0.00024488,-0.00010127,-0.00006141,0.00037067,0.00405152,0.0 0225037,0.00403744,-0.00792082,0.00403805,0.00845160,0.00001696,-0.000 30462,-0.00016846,0.00059470,-0.00027641,-0.00123166,-0.00034705,0.000 07144,0.00064366,-0.06868149,0.03083225,-0.01321106,0.00638688,-0.0311 3363,-0.00371129,0.06538559,0.00024203,0.00005252,0.00058941,-0.000013 87,-0.00001296,-0.00006813,-0.00006205,-0.00001290,0.00001589,-0.00077 395,0.00193101,0.00109450,-0.00034510,0.00029459,0.00045545,0.00027549 ,0.00020096,-0.00048445,-0.00033706,0.00032773,-0.00057123,-0.00039798 ,0.00037401,0.00032020,0.03089839,-0.36586036,-0.02667448,0.00329927,- 0.01373248,-0.00111022,-0.03393705,0.38937842,0.00218210,-0.00247033,0 .01010019,0.00024552,-0.00019976,-0.00074826,0.00037090,0.00001446,-0. 00106014,-0.01162217,-0.00233119,-0.00364900,0.01616301,-0.01129494,-0 .01917867,0.00033773,0.00045458,-0.00005921,-0.00092102,0.00008636,0.0 0126786,0.00075237,0.00050515,-0.00183823,-0.00138850,-0.04038508,-0.0 3237716,0.00072072,-0.00398946,0.00025712,0.00411492,0.02782152,0.0526 3002,-0.00376530,-0.03737637,0.12195998,0.00166856,-0.00129494,-0.0053 1752,0.00404187,-0.00078590,-0.01160209,-0.09415629,-0.00284337,-0.029 86997,0.07743085,0.02933786,-0.07538002,-0.00072344,0.00010192,-0.0004 3705,-0.00263802,0.00158164,0.00630613,-0.00333540,-0.00017142,0.01193 083,-0.27028884,0.07471511,-0.02991297,-0.01473809,0.01740988,-0.02823 241,0.00616763,-0.00117173,-0.01518146,0.65440595,0.00178843,-0.003506 85,0.01181863,0.00136553,-0.00006496,-0.00174830,0.00225878,0.00193227 ,-0.00234650,-0.00292280,0.00259281,0.00700065,-0.00915924,-0.00343036 ,0.00716698,-0.00011130,0.00049557,0.00027840,0.00019196,-0.00005853,- 0.00219225,-0.00005833,0.00192975,-0.00322262,0.10590850,-0.19553682,0 .06412466,-0.01749334,0.01224412,-0.01353573,0.02732200,-0.01541146,0. 02728266,0.03799505,0.75710104,0.01126488,-0.00283465,0.02773062,0.001 71420,-0.00093104,-0.00370151,0.00404280,0.00109085,-0.00365147,-0.029 88354,0.00703150,-0.03044358,0.03528166,0.02354872,-0.05348522,-0.0004 3718,-0.00026111,0.00021007,-0.00071285,0.00020700,0.00059740,-0.00374 546,0.00133297,0.00373255,-0.11993923,0.05655642,-0.09244038,0.0011349 4,0.00083776,-0.00307167,0.00594876,-0.00181936,-0.00250644,0.16815870 ,-0.09628141,0.29629078,-0.02961156,0.03049827,-0.11474092,-0.00661326 ,0.00249182,0.01908186,-0.00791252,-0.00033392,0.01612875,0.07740437,- 0.00922424,0.03530743,-0.06741928,-0.02344950,0.05236942,0.00070312,0. 00019539,0.00030338,0.00272443,-0.00131079,-0.00533497,0.00342845,-0.0 0058912,-0.00843334,-0.05252713,0.01075170,-0.09524287,-0.00365000,0.0 0373159,0.00114875,-0.00290898,-0.00077975,0.01083503,-0.26135585,-0.1 2131764,-0.03885955,0.62327316,-0.00003024,-0.02217676,-0.04471189,-0. 00401413,0.00076311,0.00941477,0.00404068,0.00028710,-0.01129640,0.029 30816,-0.00345053,0.02353711,-0.02342725,-0.01040577,0.02094901,-0.000 25952,-0.00033079,0.00072350,0.00069553,-0.00053285,-0.00140933,0.0009 5379,0.00004839,-0.00251265,0.00978413,0.02761195,-0.02645912,0.002639 95,-0.00099838,0.00616236,-0.00063271,0.00112665,0.00320676,-0.0935612 4,-0.19614946,-0.00990247,0.00019969,0.72805410,0.00301323,-0.03249908 ,0.08968435,0.00185720,-0.00141898,-0.00774470,0.00844058,0.00044245,- 0.01913245,-0.07538366,0.00722899,-0.05348434,0.05237974,0.02096435,-0 .04243509,-0.00043877,-0.00041599,0.00064647,-0.00137796,0.00145419,0. 00399825,-0.00211815,0.00027196,0.00607666,-0.01259894,-0.02604952,0.0 6261177,-0.00310105,0.00147034,-0.00158808,0.00383298,-0.00018545,-0.0 0888542,-0.12885760,-0.02590954,-0.10084953,0.27715371,0.02009804,0.21 935256,0.00061010,-0.00030370,0.00040403,0.00011073,0.00011625,-0.0002 1649,0.00001685,0.00027565,0.00033805,-0.00072239,-0.00011149,-0.00043 750,0.00070148,-0.00025755,-0.00043942,-0.00014094,0.00002020,0.000166 50,-0.00007409,-0.00009819,0.00023603,0.00006569,0.00013049,-0.0002225 2,0.00277196,0.03173192,-0.00162347,0.00030094,-0.00018037,0.00278249, -0.00220947,0.00227025,-0.00600447,-0.06751335,-0.00914139,-0.00848272 ,0.00151222,-0.03680660,0.00001305,0.06804666,0.00014444,-0.00033187,- 0.00043623,-0.00005760,0.00018406,0.00012912,-0.00030523,0.00020310,0. 00045572,0.00010185,0.00049562,-0.00026045,0.00019609,-0.00033173,-0.0 0041518,0.00001971,0.00004053,-0.00005068,-0.00004726,0.00018328,0.000 13442,-0.00008824,0.00020172,0.00053981,-0.00276305,-0.01468677,-0.000 71664,0.00072954,0.00124439,-0.00066091,0.00152779,0.00031758,0.002594 23,-0.01274397,-0.35893510,0.03328059,0.00254255,-0.01478118,0.0013861 9,0.01372529,0.38464482,-0.00033996,0.00070689,0.00074068,0.00003893,0 .00001805,-0.00009729,-0.00016828,-0.00048509,-0.00005792,-0.00043789, 0.00027775,0.00021115,0.00030640,0.00072272,0.00064564,0.00016643,-0.0 0005086,-0.00049575,-0.00001873,-0.00006694,0.00008854,0.00028605,-0.0 0054197,-0.00010736,-0.00144633,0.02002156,0.00318919,0.00175838,-0.00 084052,-0.00414738,-0.00361503,0.00060048,0.00427787,-0.00846628,0.024 18588,-0.04956930,-0.00018748,-0.00709755,0.00452759,0.01365750,-0.035 84611,0.03908375,0.00331423,-0.00350105,0.00851156,0.00047389,-0.00013 449,-0.00056057,0.00059371,-0.00033608,-0.00092226,-0.00264518,0.00019 480,-0.00072021,0.00273311,0.00070047,-0.00138593,-0.00007466,-0.00004 684,-0.00001821,-0.00012103,-0.00000859,0.00024362,-0.00017029,0.00005 699,0.00029675,-0.00362995,-0.00614903,0.00117088,-0.00099236,0.000613 18,-0.00098599,0.00045469,-0.00028663,-0.00007642,-0.02280996,0.021915 55,-0.01961346,-0.21803807,0.10546651,-0.11116971,0.00048262,-0.000079 27,0.00258717,0.23844572,-0.00084652,0.00075613,-0.00273183,-0.0003383 4,-0.00037984,0.00055874,-0.00027608,0.00032580,0.00008421,0.00157884, -0.00006224,0.00020525,-0.00130825,-0.00053307,0.00145273,-0.00009740, 0.00018357,-0.00006654,-0.00000896,-0.00002545,-0.00001828,0.00006671, -0.00001313,-0.00021085,-0.00373680,-0.00102182,-0.00147424,-0.0009740 8,0.00058978,0.00013502,-0.00047212,0.00030734,-0.00001547,-0.01335092 ,0.01225856,-0.01135003,0.11035501,-0.14296541,0.07338041,0.00070584,0 .00124447,-0.00048898,-0.11679131,0.14301158,-0.00873931,0.00958476,-0 .01766582,-0.00003666,0.00064041,0.00110880,-0.00123108,-0.00057008,0. 00126725,0.00631368,-0.00219828,0.00060980,-0.00534479,-0.00141720,0.0 0400526,0.00023684,0.00013395,0.00008857,0.00024367,-0.00001855,-0.000 61005,0.00029691,-0.00004075,-0.00069880,-0.00310107,0.00268983,-0.001 57241,-0.00033240,0.00076434,0.00040915,-0.00057557,0.00072431,0.00030 824,0.00973563,0.00210489,0.00500393,-0.12610672,0.06947427,-0.1108056 3,0.00156727,-0.00098477,-0.00433939,0.12174159,-0.07785796,0.11828972 ,-0.00090972,0.00478150,0.00864229,-0.00016671,0.00014211,-0.00011270, -0.00034826,-0.00039777,0.00075342,-0.00332841,-0.00005405,-0.00374181 ,0.00342323,0.00095062,-0.00211352,0.00006631,-0.00008903,0.00028604,- 0.00016949,0.00006692,0.00029598,-0.00017982,0.00003503,0.00045436,0.0 0161817,-0.00172358,0.00600619,0.00006035,0.00035492,0.00034197,-0.000 16672,0.00111975,-0.00052825,-0.00239031,-0.03854177,-0.00587195,-0.05 900909,0.00564327,-0.01164467,-0.00395902,-0.00290262,-0.00412088,0.00 198353,0.02549438,0.00533202,0.06347595,-0.00006140,0.00029098,0.00056 164,0.00063427,0.00032627,-0.00018632,0.00007115,0.00037375,0.00050467 ,-0.00018077,0.00192959,0.00132136,-0.00058158,0.00005080,0.00026776,0 .00013003,0.00020224,-0.00054161,0.00005661,-0.00001311,-0.00004007,0. 00003457,-0.00001279,0.00005351,0.00069289,0.00112621,0.00039208,-0.00 028621,0.00030818,0.00072311,-0.00033643,0.00071936,-0.00127948,0.0021 5843,-0.01546060,-0.00050574,-0.00376107,-0.36610018,-0.04021834,-0.00 207661,0.00030708,-0.00111530,-0.00161422,-0.01367627,-0.00302916,0.00 512034,0.38962849,0.00097844,-0.01101661,-0.02611743,-0.00042190,0.000 25197,0.00202549,0.00064521,0.00031871,-0.00184091,0.01190571,-0.00323 046,0.00372899,-0.00841881,-0.00250707,0.00606308,-0.00022146,0.000540 11,-0.00010842,0.00029477,-0.00021076,-0.00069728,0.00045446,0.0000528 2,-0.00098249,-0.00099458,0.00276064,-0.01340206,-0.00015541,0.0003113 1,0.00070070,-0.00099447,-0.00070845,0.00146123,0.01516610,0.00127360, 0.00615374,-0.02342249,-0.05017640,-0.04197242,-0.00173831,0.00085090, 0.00604998,0.00090121,0.01839782,0.00460137,0.00602153,0.04309188,0.05 433642||-0.00000089,0.00007219,-0.00002985,0.00000935,0.00001808,-0.00 001749,-0.00002122,-0.00001338,0.00004241,0.00005337,0.00005525,-0.000 02259,-0.00011869,-0.00003616,0.00004147,-0.00000017,-0.00000151,-0.00 000265,0.00005321,-0.00002140,0.00002523,0.00002589,-0.00000226,-0.000 03369,-0.00002445,0.00013400,0.00005904,0.00000446,-0.00000106,-0.0000 4522,-0.00002165,-0.00001977,-0.00005415,0.00006140,-0.00009470,0.0000 5157,-0.00002827,-0.00007399,0.00003570,-0.00000128,-0.00000014,0.0000 1229,-0.00000200,-0.00002182,0.00001209,0.00001093,0.00000665,-0.00007 416|||@ I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 17:01:09 2016.