Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3492. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1 .chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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; ------------------------------- Chair Conformation opt Method 1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68408 0.55797 -2.04868 H -1.50341 1.60467 -1.87904 C -0.66527 -0.19155 -2.62167 H 0.27333 0.2528 -2.88859 H -0.78901 -1.24084 -2.8143 C -2.92077 0.04516 -1.68029 H -3.15719 -0.99232 -1.82588 H -3.67533 0.66719 -1.24053 C -1.07923 -1.26168 -0.19397 H -1.26937 -2.31565 -0.29392 C 0.14365 -0.77807 -0.6398 H 0.8787 -1.42904 -1.07064 H 0.38857 0.26496 -0.56546 C -2.07278 -0.47418 0.37241 H -1.93859 0.58404 0.49732 H -3.00157 -0.897 0.70142 Add virtual bond connecting atoms C11 and C3 Dist= 4.19D+00. Add virtual bond connecting atoms H13 and C3 Dist= 4.45D+00. Add virtual bond connecting atoms H13 and H4 Dist= 4.40D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2195 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3552 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.326 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.2809 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 92.3832 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 82.1495 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 90.7311 calculate D2E/DX2 analytically ! ! A10 A(5,3,11) 86.7875 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 113.4229 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A14 A(1,6,14) 89.5267 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 89.0771 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 91.4107 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 93.3113 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 92.9516 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A26 A(4,13,11) 85.0947 calculate D2E/DX2 analytically ! ! A27 A(6,14,9) 91.6086 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 85.8007 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 92.5159 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 92.3148 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 67.3256 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -87.6852 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) -112.6744 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -91.364 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) 88.636 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 53.5171 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,12) 175.243 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,9) 175.0059 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,12) -63.2682 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -67.5329 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 54.1929 calculate D2E/DX2 analytically ! ! D21 D(11,4,13,3) -51.8789 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -57.5856 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 63.5041 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -179.1376 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 63.5499 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -175.3604 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -58.0021 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -179.0053 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -57.9155 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.4427 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 95.4965 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -84.5035 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -93.9345 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 86.0655 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,4) -111.9935 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,4) 68.0065 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 -1.684079 0.557969 -2.048683 2 1 0 -1.503406 1.604668 -1.879042 3 6 0 -0.665274 -0.191553 -2.621671 4 1 0 0.273333 0.252803 -2.888590 5 1 0 -0.789008 -1.240844 -2.814298 6 6 0 -2.920766 0.045159 -1.680286 7 1 0 -3.157185 -0.992315 -1.825884 8 1 0 -3.675325 0.667186 -1.240528 9 6 0 -1.079228 -1.261678 -0.193969 10 1 0 -1.269366 -2.315649 -0.293925 11 6 0 0.143647 -0.778075 -0.639801 12 1 0 0.878697 -1.429044 -1.070638 13 1 0 0.388571 0.264956 -0.565457 14 6 0 -2.072784 -0.474181 0.372406 15 1 0 -1.938592 0.584042 0.497320 16 1 0 -3.001570 -0.896997 0.701418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.667756 3.351915 2.685193 3.374027 2.636434 10 H 3.392469 4.235122 3.208600 3.963478 2.781768 11 C 2.666560 3.150550 2.219498 2.477213 2.410900 12 H 3.387125 3.940982 2.514147 2.549515 2.420126 13 H 2.565480 2.664565 2.355208 2.326021 2.951509 14 C 2.660469 3.116861 3.320461 4.082508 3.520076 15 H 2.558825 2.622625 3.457020 4.057920 3.952032 16 H 3.378722 3.893790 4.122966 4.993515 4.168203 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.703373 2.655863 3.399341 0.000000 10 H 3.197270 2.768027 3.947405 1.075639 0.000000 11 C 3.339304 3.513999 4.127251 1.388547 2.116689 12 H 4.120785 4.129101 5.016190 2.151751 2.450210 13 H 3.498980 3.967593 4.139174 2.150127 3.079286 14 C 2.280862 2.505367 2.544094 1.388555 2.116715 15 H 2.448883 3.060579 2.458306 2.150131 3.079308 16 H 2.562558 2.533882 2.582977 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 1.233412 0.325484 -0.351561 2 1 0 1.523151 0.386851 -1.385624 3 6 0 0.723117 1.469240 0.248008 4 1 0 0.618802 2.386863 -0.296756 5 1 0 0.417526 1.467082 1.277588 6 6 0 1.394277 -0.892269 0.295960 7 1 0 1.122215 -1.012408 1.327946 8 1 0 1.793785 -1.747395 -0.212781 9 6 0 -1.252958 -0.346306 0.343838 10 1 0 -1.589420 -0.457417 1.359439 11 6 0 -1.366816 0.906628 -0.243745 12 1 0 -1.775987 1.740273 0.292256 13 1 0 -1.047254 1.076659 -1.254881 14 6 0 -0.733326 -1.465229 -0.293407 15 1 0 -0.382111 -1.413694 -1.307033 16 1 0 -0.666938 -2.412097 0.205290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018341 3.9391290 2.4214062 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 229.5893210981 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724556. 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) = -231.579584123 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0020 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=4700852. 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= 7.44D-02 1.35D-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= 2.54D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 8.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-09 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.03D-12 4.73D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-14 2.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 -- -11.17213 -11.17115 -11.17064 -11.17027 -11.15708 Alpha occ. eigenvalues -- -11.15558 -1.09376 -1.02982 -0.94772 -0.87429 Alpha occ. eigenvalues -- -0.76117 -0.75351 -0.65405 -0.63972 -0.61302 Alpha occ. eigenvalues -- -0.58185 -0.54015 -0.51951 -0.50260 -0.49916 Alpha occ. eigenvalues -- -0.47899 -0.29993 -0.27437 Alpha virt. eigenvalues -- 0.12679 0.19183 0.26941 0.27673 0.28263 Alpha virt. eigenvalues -- 0.29689 0.33202 0.34207 0.37128 0.37266 Alpha virt. eigenvalues -- 0.38599 0.38967 0.42240 0.52850 0.55676 Alpha virt. eigenvalues -- 0.57758 0.60624 0.88877 0.89175 0.90931 Alpha virt. eigenvalues -- 0.94057 0.97109 1.00904 1.04034 1.05282 Alpha virt. eigenvalues -- 1.05659 1.08733 1.10383 1.15863 1.17268 Alpha virt. eigenvalues -- 1.22172 1.29235 1.31031 1.32093 1.34731 Alpha virt. eigenvalues -- 1.35837 1.37256 1.41437 1.42177 1.42910 Alpha virt. eigenvalues -- 1.48582 1.55446 1.60957 1.63997 1.72080 Alpha virt. eigenvalues -- 1.77573 1.81327 2.13602 2.14810 2.26281 Alpha virt. eigenvalues -- 2.70693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319377 0.404135 0.445412 -0.046942 -0.050237 0.462838 2 H 0.404135 0.454915 -0.039044 -0.001285 0.001847 -0.038341 3 C 0.445412 -0.039044 5.350180 0.392594 0.398782 -0.092775 4 H -0.046942 -0.001285 0.392594 0.456862 -0.020444 0.002350 5 H -0.050237 0.001847 0.398782 -0.020444 0.455007 0.001636 6 C 0.462838 -0.038341 -0.092775 0.002350 0.001636 5.319064 7 H -0.050454 0.001849 0.001489 0.000008 0.001415 0.397818 8 H -0.046863 -0.001300 0.002348 -0.000045 0.000009 0.391622 9 C -0.077631 0.000603 -0.046667 0.000857 -0.003556 -0.042589 10 H 0.000494 0.000005 0.000350 -0.000007 0.000456 0.000257 11 C -0.048614 0.000307 0.057290 -0.006739 -0.012682 -0.013862 12 H 0.000886 -0.000005 -0.005220 -0.000478 -0.000632 0.000061 13 H -0.005100 0.000602 -0.015756 -0.000850 0.001023 0.000399 14 C -0.047675 0.000164 -0.014646 0.000083 0.000400 0.048172 15 H -0.004687 0.000571 0.000385 -0.000003 0.000015 -0.011736 16 H 0.000648 -0.000003 0.000057 0.000000 0.000000 -0.003217 7 8 9 10 11 12 1 C -0.050454 -0.046863 -0.077631 0.000494 -0.048614 0.000886 2 H 0.001849 -0.001300 0.000603 0.000005 0.000307 -0.000005 3 C 0.001489 0.002348 -0.046667 0.000350 0.057290 -0.005220 4 H 0.000008 -0.000045 0.000857 -0.000007 -0.006739 -0.000478 5 H 0.001415 0.000009 -0.003556 0.000456 -0.012682 -0.000632 6 C 0.397818 0.391622 -0.042589 0.000257 -0.013862 0.000061 7 H 0.455690 -0.020790 -0.002840 0.000430 0.000338 0.000000 8 H -0.020790 0.456208 0.000617 -0.000004 0.000058 0.000000 9 C -0.002840 0.000617 5.306579 0.404593 0.444406 -0.046309 10 H 0.000430 -0.000004 0.404593 0.454466 -0.038893 -0.001307 11 C 0.000338 0.000058 0.444406 -0.038893 5.349890 0.392083 12 H 0.000000 0.000000 -0.046309 -0.001307 0.392083 0.455423 13 H 0.000014 -0.000001 -0.050399 0.001841 0.400097 -0.020663 14 C -0.009051 -0.004078 0.462612 -0.038040 -0.092980 0.002341 15 H 0.000716 -0.000363 -0.050766 0.001845 0.001594 0.000009 16 H -0.000304 -0.000388 -0.046257 -0.001332 0.002343 -0.000044 13 14 15 16 1 C -0.005100 -0.047675 -0.004687 0.000648 2 H 0.000602 0.000164 0.000571 -0.000003 3 C -0.015756 -0.014646 0.000385 0.000057 4 H -0.000850 0.000083 -0.000003 0.000000 5 H 0.001023 0.000400 0.000015 0.000000 6 C 0.000399 0.048172 -0.011736 -0.003217 7 H 0.000014 -0.009051 0.000716 -0.000304 8 H -0.000001 -0.004078 -0.000363 -0.000388 9 C -0.050399 0.462612 -0.050766 -0.046257 10 H 0.001841 -0.038040 0.001845 -0.001332 11 C 0.400097 -0.092980 0.001594 0.002343 12 H -0.020663 0.002341 0.000009 -0.000044 13 H 0.458300 0.001766 0.001388 0.000009 14 C 0.001766 5.324757 0.399425 0.391472 15 H 0.001388 0.399425 0.459163 -0.020964 16 H 0.000009 0.391472 -0.020964 0.455377 Mulliken charges: 1 1 C -0.255587 2 H 0.214980 3 C -0.434778 4 H 0.224040 5 H 0.226963 6 C -0.421695 7 H 0.223673 8 H 0.222971 9 C -0.253252 10 H 0.214847 11 C -0.434636 12 H 0.223857 13 H 0.227330 14 C -0.424722 15 H 0.223406 16 H 0.222604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040607 3 C 0.016225 6 C 0.024948 9 C -0.038405 11 C 0.016551 14 C 0.021288 APT charges: 1 1 C -0.500246 2 H 0.461866 3 C -0.836084 4 H 0.506395 5 H 0.345280 6 C -0.837465 7 H 0.349355 8 H 0.515773 9 C -0.516239 10 H 0.472133 11 C -0.831424 12 H 0.516973 13 H 0.332751 14 C -0.836068 15 H 0.336175 16 H 0.520826 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038381 3 C 0.015591 6 C 0.027663 9 C -0.044106 11 C 0.018300 14 C 0.020933 Electronic spatial extent (au): = 579.2537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0260 Y= -0.0208 Z= 0.0208 Tot= 0.0392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6843 YY= -35.8826 ZZ= -36.5259 XY= -2.9687 XZ= -2.5590 YZ= -0.7114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3201 YY= 3.4817 ZZ= 2.8384 XY= -2.9687 XZ= -2.5590 YZ= -0.7114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1204 YYY= -0.4079 ZZZ= 0.1701 XYY= -0.2131 XXY= -0.4694 XXZ= 0.6304 XZZ= 0.2819 YZZ= 0.1188 YYZ= -0.0260 XYZ= -0.0402 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -408.3700 YYYY= -316.2201 ZZZZ= -90.9301 XXXY= -14.5803 XXXZ= -13.1608 YYYX= -11.2076 YYYZ= -4.9710 ZZZX= -5.2513 ZZZY= -1.4689 XXYY= -119.4085 XXZZ= -76.4058 YYZZ= -70.5727 XXYZ= -0.1944 YYXZ= -5.7834 ZZXY= -1.4557 N-N= 2.295893210981D+02 E-N=-9.973254710679D+02 KE= 2.311086106696D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.272 -3.323 79.306 1.168 0.271 48.398 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 -0.029252174 0.007064608 -0.055515533 2 1 0.000279890 0.000078249 0.000893430 3 6 0.000703220 -0.003797206 0.042968596 4 1 -0.003990771 0.001768675 -0.009109330 5 1 -0.005006429 0.006213566 -0.014916899 6 6 0.035435347 0.000653417 0.025207086 7 1 -0.004580001 0.005366199 -0.010793406 8 1 -0.002539904 0.001429463 -0.007253329 9 6 0.017412064 -0.004010020 0.055670355 10 1 -0.000448312 -0.000014341 -0.000805199 11 6 -0.030511313 0.006335107 -0.030395703 12 1 0.003228305 -0.001080989 0.007994249 13 1 0.007827724 -0.006581201 0.017058216 14 6 0.003877717 -0.006738422 -0.041514977 15 1 0.004412604 -0.005595464 0.013853915 16 1 0.003152031 -0.001091640 0.006658528 ------------------------------------------------------------------- Cartesian Forces: Max 0.055670355 RMS 0.018384890 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022145035 RMS 0.006488754 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 --- -0.05327 0.00788 0.00946 0.01127 0.01374 Eigenvalues --- 0.01617 0.01762 0.02357 0.02884 0.02931 Eigenvalues --- 0.03441 0.03610 0.04074 0.04657 0.05376 Eigenvalues --- 0.06053 0.06146 0.06281 0.06971 0.07089 Eigenvalues --- 0.07559 0.08028 0.09301 0.10866 0.13980 Eigenvalues --- 0.14790 0.14981 0.17248 0.32783 0.35876 Eigenvalues --- 0.37607 0.38975 0.39001 0.39739 0.39805 Eigenvalues --- 0.39918 0.40337 0.40404 0.40506 0.44163 Eigenvalues --- 0.48477 0.53735 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A26 1 0.54405 -0.46066 -0.18443 -0.16396 -0.16011 D1 D10 R2 R14 R13 1 -0.14766 -0.14274 0.13455 -0.13307 0.13216 RFO step: Lambda0=4.244168685D-04 Lambda=-3.39485916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.04462519 RMS(Int)= 0.00633699 Iteration 2 RMS(Cart)= 0.00486693 RMS(Int)= 0.00279334 Iteration 3 RMS(Cart)= 0.00002897 RMS(Int)= 0.00279315 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00279315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00026 0.00000 -0.00056 -0.00056 2.03210 R2 2.62397 -0.01480 0.00000 -0.02817 -0.02790 2.59607 R3 2.62399 -0.02215 0.00000 -0.02488 -0.02483 2.59916 R4 2.02622 -0.00189 0.00000 -0.00174 -0.00218 2.02404 R5 2.02952 -0.00282 0.00000 -0.00602 -0.00602 2.02350 R6 4.19424 0.00792 0.00000 -0.01242 -0.01106 4.18318 R7 4.45070 0.00352 0.00000 0.04829 0.04799 4.49868 R8 4.39554 0.00636 0.00000 0.13499 0.13458 4.53013 R9 2.02954 -0.00271 0.00000 -0.00558 -0.00558 2.02396 R10 2.02621 -0.00036 0.00000 0.00020 0.00020 2.02641 R11 4.31021 0.01560 0.00000 -0.08602 -0.08645 4.22376 R12 2.03266 0.00017 0.00000 -0.00063 -0.00063 2.03203 R13 2.62397 -0.01252 0.00000 -0.02416 -0.02421 2.59977 R14 2.62399 -0.02050 0.00000 -0.02226 -0.02254 2.60145 R15 2.02622 -0.00034 0.00000 0.00104 0.00104 2.02726 R16 2.02952 -0.00310 0.00000 -0.00941 -0.00930 2.02022 R17 2.02954 -0.00335 0.00000 -0.00647 -0.00647 2.02307 R18 2.02621 -0.00026 0.00000 0.00020 0.00020 2.02641 A1 2.05681 0.00206 0.00000 0.01517 0.01457 2.07138 A2 2.05684 0.00187 0.00000 0.01297 0.01243 2.06926 A3 2.16954 -0.00392 0.00000 -0.02814 -0.03427 2.13527 A4 2.11918 -0.00266 0.00000 -0.01031 -0.01466 2.10452 A5 2.11398 0.00264 0.00000 0.00825 0.00128 2.11526 A6 1.61239 0.00562 0.00000 0.06121 0.06255 1.67494 A7 1.43378 0.00516 0.00000 0.05277 0.05480 1.48858 A8 2.05003 0.00003 0.00000 0.00206 -0.00281 2.04723 A9 1.58356 0.00180 0.00000 0.04409 0.04424 1.62780 A10 1.51473 0.00434 0.00000 0.06135 0.06078 1.57551 A11 1.97960 0.00298 0.00000 0.05564 0.05484 2.03445 A12 2.11396 0.00191 0.00000 0.00235 -0.00633 2.10763 A13 2.11920 -0.00166 0.00000 -0.00306 -0.01130 2.10790 A14 1.56254 0.00478 0.00000 0.07750 0.07980 1.64234 A15 2.05002 -0.00025 0.00000 0.00071 -0.00644 2.04358 A16 1.55469 0.00126 0.00000 0.04922 0.04858 1.60327 A17 1.59542 0.00620 0.00000 0.07682 0.07568 1.67110 A18 2.05681 0.00205 0.00000 0.00931 0.00908 2.06589 A19 2.05684 0.00191 0.00000 0.01266 0.01236 2.06920 A20 2.16954 -0.00396 0.00000 -0.02197 -0.02813 2.14140 A21 1.62859 0.00566 0.00000 0.05636 0.05717 1.68576 A22 1.62231 0.00412 0.00000 0.05575 0.05560 1.67791 A23 2.11918 -0.00228 0.00000 -0.00956 -0.01341 2.10577 A24 2.11398 0.00321 0.00000 0.01846 0.01395 2.12793 A25 2.05003 -0.00093 0.00000 -0.00890 -0.01272 2.03731 A26 1.48518 0.00259 0.00000 -0.02653 -0.02623 1.45896 A27 1.59887 0.00557 0.00000 0.07524 0.07658 1.67545 A28 1.49750 0.00122 0.00000 0.06807 0.06807 1.56557 A29 1.61471 0.00687 0.00000 0.07399 0.07291 1.68762 A30 2.11396 0.00231 0.00000 0.00210 -0.00809 2.10586 A31 2.11920 -0.00204 0.00000 -0.00397 -0.01237 2.10683 A32 2.05002 -0.00027 0.00000 0.00187 -0.00684 2.04318 D1 0.00000 -0.00684 0.00000 -0.09482 -0.09464 -0.09464 D2 -3.14159 0.00705 0.00000 0.10247 0.10290 -3.03869 D3 1.61120 -0.00146 0.00000 -0.00624 -0.00638 1.60482 D4 1.17505 0.00020 0.00000 0.00489 0.00404 1.17909 D5 3.14159 0.00178 0.00000 0.03718 0.03664 -3.10495 D6 0.00000 0.01566 0.00000 0.23447 0.23418 0.23418 D7 -1.53040 0.00716 0.00000 0.12576 0.12490 -1.40549 D8 -1.96654 0.00881 0.00000 0.13689 0.13532 -1.83122 D9 3.14159 -0.00608 0.00000 -0.09985 -0.09978 3.04181 D10 0.00000 0.00841 0.00000 0.14176 0.14103 0.14103 D11 -1.59460 -0.00177 0.00000 0.00442 0.00464 -1.58996 D12 0.00000 -0.01470 0.00000 -0.23186 -0.23091 -0.23091 D13 3.14159 -0.00020 0.00000 0.00976 0.00990 -3.13169 D14 1.54699 -0.01038 0.00000 -0.12759 -0.12649 1.42050 D15 0.93405 0.00360 0.00000 0.02472 0.02255 0.95660 D16 3.05857 0.00226 0.00000 0.02611 0.02575 3.08432 D17 3.05443 0.00126 0.00000 0.01937 0.01784 3.07227 D18 -1.10424 -0.00008 0.00000 0.02076 0.02104 -1.08319 D19 -1.17867 0.00112 0.00000 0.01803 0.01613 -1.16254 D20 0.94584 -0.00022 0.00000 0.01941 0.01933 0.96518 D21 -0.90546 0.00103 0.00000 0.02051 0.02012 -0.88533 D22 -1.00506 -0.00305 0.00000 -0.01066 -0.00764 -1.01270 D23 1.10836 -0.00113 0.00000 -0.01452 -0.01256 1.09580 D24 -3.12654 -0.00180 0.00000 -0.01629 -0.01484 -3.14138 D25 1.10915 -0.00128 0.00000 -0.01111 -0.00967 1.09948 D26 -3.06062 0.00064 0.00000 -0.01496 -0.01459 -3.07521 D27 -1.01233 -0.00003 0.00000 -0.01674 -0.01687 -1.02920 D28 -3.12423 -0.00154 0.00000 -0.00986 -0.00936 -3.13359 D29 -1.01082 0.00038 0.00000 -0.01371 -0.01428 -1.02509 D30 1.03747 -0.00029 0.00000 -0.01549 -0.01656 1.02091 D31 1.66673 0.00046 0.00000 -0.00106 -0.00153 1.66520 D32 0.00000 -0.00763 0.00000 -0.10049 -0.10035 -0.10035 D33 3.14159 0.00235 0.00000 0.07133 0.07216 -3.06943 D34 -1.47486 0.00972 0.00000 0.12594 0.12453 -1.35033 D35 3.14159 0.00164 0.00000 0.02651 0.02571 -3.11588 D36 0.00000 0.01162 0.00000 0.19833 0.19822 0.19822 D37 -1.63947 -0.00326 0.00000 0.00092 0.00155 -1.63792 D38 3.14159 -0.00802 0.00000 -0.12396 -0.12331 3.01828 D39 0.00000 0.00809 0.00000 0.13372 0.13292 0.13292 D40 1.50213 -0.01253 0.00000 -0.12608 -0.12474 1.37738 D41 0.00000 -0.01728 0.00000 -0.25096 -0.24960 -0.24960 D42 3.14159 -0.00118 0.00000 0.00672 0.00663 -3.13496 D43 -1.95465 -0.00403 0.00000 -0.07374 -0.07569 -2.03034 D44 1.18694 0.00557 0.00000 0.09150 0.09041 1.27735 Item Value Threshold Converged? Maximum Force 0.022145 0.000450 NO RMS Force 0.006489 0.000300 NO Maximum Displacement 0.148838 0.001800 NO RMS Displacement 0.048001 0.001200 NO Predicted change in Energy=-2.503521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704885 0.594846 -2.111257 2 1 0 -1.527380 1.644278 -1.957804 3 6 0 -0.684529 -0.181108 -2.605268 4 1 0 0.239050 0.265043 -2.913737 5 1 0 -0.843217 -1.208629 -2.861412 6 6 0 -2.889381 0.056231 -1.665572 7 1 0 -3.142759 -0.962195 -1.879385 8 1 0 -3.672912 0.686490 -1.293084 9 6 0 -1.056284 -1.293903 -0.132413 10 1 0 -1.234208 -2.350862 -0.218795 11 6 0 0.119899 -0.785961 -0.633653 12 1 0 0.879449 -1.440273 -1.015517 13 1 0 0.384410 0.243709 -0.521003 14 6 0 -2.070630 -0.492327 0.340539 15 1 0 -1.896673 0.543713 0.546610 16 1 0 -2.972284 -0.922604 0.730126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075343 0.000000 3 C 1.373782 2.112259 0.000000 4 H 2.128763 2.436467 1.071076 0.000000 5 H 2.134883 3.069798 1.070790 1.829138 0.000000 6 C 1.375417 2.112425 2.408470 3.374700 2.686389 7 H 2.132047 3.067458 2.679533 3.743345 2.512568 8 H 2.133292 2.441827 3.377126 4.255301 3.749440 9 C 2.811384 3.490973 2.737065 3.441506 2.738631 10 H 3.532725 4.367063 3.271885 4.034372 2.905339 11 C 2.723927 3.220708 2.213644 2.513482 2.463564 12 H 3.467152 4.024324 2.561022 2.630865 2.535461 13 H 2.649030 2.771449 2.380601 2.397240 3.015604 14 C 2.706847 3.184742 3.270460 4.061840 3.503158 15 H 2.665268 2.760382 3.453837 4.075901 3.974303 16 H 3.461562 3.987680 4.111993 5.000091 4.184959 6 7 8 9 10 6 C 0.000000 7 H 1.071031 0.000000 8 H 1.072332 1.828380 0.000000 9 C 2.744756 2.741408 3.480784 0.000000 10 H 3.259886 2.885917 4.040653 1.075305 0.000000 11 C 3.290882 3.496833 4.121695 1.375737 2.110599 12 H 4.106845 4.141616 5.032311 2.132688 2.435464 13 H 3.473168 3.967409 4.153797 2.142628 3.072955 14 C 2.235118 2.509641 2.574032 1.376629 2.113435 15 H 2.473228 3.115436 2.561227 2.131703 3.066475 16 H 2.589278 2.615373 2.678328 2.133751 2.441573 11 12 13 14 15 11 C 0.000000 12 H 1.072782 0.000000 13 H 1.069054 1.823569 0.000000 14 C 2.415303 3.382374 2.703928 0.000000 15 H 2.688422 3.752771 2.536364 1.070563 0.000000 16 H 3.382330 4.260410 3.767361 1.072332 1.827758 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 1.355020 0.061847 -0.333048 2 1 0 1.682064 0.065568 -1.357445 3 6 0 1.015252 1.256049 0.254930 4 1 0 1.156914 2.180354 -0.267368 5 1 0 0.774473 1.312610 1.296763 6 6 0 1.149655 -1.148451 0.287254 7 1 0 0.912533 -1.195934 1.330627 8 1 0 1.432832 -2.065312 -0.191360 9 6 0 -1.375917 -0.074182 0.320682 10 1 0 -1.760144 -0.107229 1.324453 11 6 0 -1.138162 1.155736 -0.248024 12 1 0 -1.417191 2.057300 0.262060 13 1 0 -0.818514 1.256847 -1.263149 14 6 0 -1.008905 -1.255856 -0.282688 15 1 0 -0.729247 -1.277398 -1.315854 16 1 0 -1.215382 -2.197659 0.186641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5470880 3.7993897 2.3973938 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 229.5711019974 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994214 -0.001369 0.006831 0.107192 Ang= -12.33 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=4724589. 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) = -231.604332267 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.012120186 0.004400225 -0.028985247 2 1 0.000297865 -0.000037468 0.000586868 3 6 0.009031232 -0.003132827 0.024126813 4 1 -0.000900949 0.000065798 -0.007084075 5 1 -0.002395466 0.002544615 -0.008400760 6 6 0.011908022 -0.001052676 0.024213978 7 1 -0.003366878 0.001992858 -0.005836152 8 1 -0.002276310 -0.000266694 -0.003271035 9 6 0.011441830 -0.002929309 0.026119095 10 1 -0.000303743 0.000014269 -0.000564300 11 6 -0.012908929 0.001408437 -0.025441940 12 1 0.002600673 0.000199280 0.004226331 13 1 0.005094951 -0.002036823 0.012795302 14 6 -0.008583681 0.000084912 -0.023962523 15 1 0.001669544 -0.001799472 0.007837069 16 1 0.000812024 0.000544874 0.003640576 ------------------------------------------------------------------- Cartesian Forces: Max 0.028985247 RMS 0.010403045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008346589 RMS 0.002476794 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 --- -0.05324 0.00786 0.01088 0.01240 0.01371 Eigenvalues --- 0.01611 0.01702 0.02349 0.02872 0.02925 Eigenvalues --- 0.03431 0.03591 0.04049 0.04639 0.05364 Eigenvalues --- 0.06036 0.06126 0.06266 0.06938 0.07036 Eigenvalues --- 0.07519 0.07995 0.09125 0.10816 0.13973 Eigenvalues --- 0.14643 0.14834 0.17112 0.32729 0.35854 Eigenvalues --- 0.37589 0.38970 0.39001 0.39739 0.39805 Eigenvalues --- 0.39917 0.40337 0.40403 0.40508 0.44116 Eigenvalues --- 0.48469 0.53954 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A26 1 0.54709 -0.46191 -0.18286 -0.16237 -0.15895 D1 D10 R2 R14 R3 1 -0.14380 -0.14021 0.13524 -0.13479 -0.13322 RFO step: Lambda0=5.606570948D-07 Lambda=-1.61237009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.02419413 RMS(Int)= 0.00213381 Iteration 2 RMS(Cart)= 0.00149306 RMS(Int)= 0.00161481 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00161481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 0.00010 0.00000 -0.00055 -0.00055 2.03156 R2 2.59607 0.00107 0.00000 0.00928 0.00942 2.60550 R3 2.59916 0.00045 0.00000 0.00769 0.00777 2.60693 R4 2.02404 0.00029 0.00000 0.00150 0.00138 2.02542 R5 2.02350 -0.00008 0.00000 0.00074 0.00074 2.02424 R6 4.18318 -0.00056 0.00000 -0.12427 -0.12404 4.05914 R7 4.49868 0.00155 0.00000 0.02062 0.02073 4.51941 R8 4.53013 0.00460 0.00000 0.12847 0.12826 4.65839 R9 2.02396 0.00007 0.00000 0.00084 0.00084 2.02479 R10 2.02641 0.00037 0.00000 0.00165 0.00165 2.02806 R11 4.22376 -0.00002 0.00000 -0.14128 -0.14148 4.08228 R12 2.03203 0.00008 0.00000 -0.00030 -0.00030 2.03173 R13 2.59977 0.00083 0.00000 0.00635 0.00628 2.60605 R14 2.60145 0.00068 0.00000 0.00639 0.00625 2.60770 R15 2.02726 0.00022 0.00000 0.00091 0.00091 2.02817 R16 2.02022 -0.00007 0.00000 0.00042 0.00071 2.02093 R17 2.02307 0.00004 0.00000 0.00149 0.00149 2.02456 R18 2.02641 0.00042 0.00000 0.00176 0.00176 2.02817 A1 2.07138 0.00003 0.00000 0.00371 0.00334 2.07472 A2 2.06926 0.00005 0.00000 0.00390 0.00349 2.07276 A3 2.13527 -0.00058 0.00000 -0.01857 -0.02202 2.11325 A4 2.10452 -0.00028 0.00000 -0.00507 -0.00882 2.09570 A5 2.11526 -0.00025 0.00000 -0.01403 -0.01901 2.09625 A6 1.67494 0.00241 0.00000 0.04868 0.04912 1.72406 A7 1.48858 0.00235 0.00000 0.03829 0.03973 1.52831 A8 2.04723 -0.00068 0.00000 -0.01000 -0.01445 2.03278 A9 1.62780 0.00162 0.00000 0.05109 0.05076 1.67856 A10 1.57551 0.00221 0.00000 0.05106 0.05182 1.62733 A11 2.03445 0.00203 0.00000 0.05286 0.05237 2.08681 A12 2.10763 -0.00059 0.00000 -0.01289 -0.01700 2.09063 A13 2.10790 0.00002 0.00000 -0.00540 -0.00887 2.09903 A14 1.64234 0.00251 0.00000 0.05883 0.05960 1.70193 A15 2.04358 -0.00094 0.00000 -0.01344 -0.01635 2.02723 A16 1.60327 0.00138 0.00000 0.03227 0.03269 1.63596 A17 1.67110 0.00250 0.00000 0.04337 0.04276 1.71386 A18 2.06589 0.00002 0.00000 0.00285 0.00268 2.06857 A19 2.06920 0.00001 0.00000 0.00324 0.00312 2.07232 A20 2.14140 -0.00049 0.00000 -0.01617 -0.01975 2.12165 A21 1.68576 0.00237 0.00000 0.04303 0.04369 1.72945 A22 1.67791 0.00199 0.00000 0.03929 0.03914 1.71705 A23 2.10577 -0.00019 0.00000 -0.00266 -0.00603 2.09973 A24 2.12793 0.00011 0.00000 -0.01366 -0.01912 2.10881 A25 2.03731 -0.00085 0.00000 -0.00935 -0.01430 2.02302 A26 1.45896 -0.00086 0.00000 -0.07175 -0.07174 1.38721 A27 1.67545 0.00245 0.00000 0.04505 0.04584 1.72128 A28 1.56557 0.00195 0.00000 0.05225 0.05244 1.61802 A29 1.68762 0.00244 0.00000 0.03766 0.03727 1.72488 A30 2.10586 -0.00044 0.00000 -0.01300 -0.01738 2.08848 A31 2.10683 -0.00022 0.00000 -0.00591 -0.00860 2.09823 A32 2.04318 -0.00106 0.00000 -0.01491 -0.01829 2.02489 D1 -0.09464 -0.00357 0.00000 -0.09143 -0.09096 -0.18560 D2 -3.03869 0.00380 0.00000 0.08538 0.08471 -2.95398 D3 1.60482 -0.00025 0.00000 -0.00261 -0.00270 1.60211 D4 1.17909 -0.00008 0.00000 0.00100 0.00147 1.18056 D5 -3.10495 0.00091 0.00000 0.00661 0.00666 -3.09829 D6 0.23418 0.00828 0.00000 0.18342 0.18233 0.41652 D7 -1.40549 0.00423 0.00000 0.09542 0.09492 -1.31058 D8 -1.83122 0.00440 0.00000 0.09904 0.09909 -1.73213 D9 3.04181 -0.00317 0.00000 -0.07043 -0.06987 2.97194 D10 0.14103 0.00436 0.00000 0.08749 0.08700 0.22804 D11 -1.58996 -0.00012 0.00000 0.00124 0.00126 -1.58870 D12 -0.23091 -0.00765 0.00000 -0.16837 -0.16739 -0.39830 D13 -3.13169 -0.00012 0.00000 -0.01044 -0.01052 3.14098 D14 1.42050 -0.00460 0.00000 -0.09670 -0.09626 1.32424 D15 0.95660 -0.00009 0.00000 0.00548 0.00462 0.96121 D16 3.08432 0.00059 0.00000 0.01927 0.01827 3.10259 D17 3.07227 0.00019 0.00000 0.01469 0.01451 3.08678 D18 -1.08319 0.00088 0.00000 0.02848 0.02816 -1.05503 D19 -1.16254 -0.00028 0.00000 0.00985 0.00949 -1.15305 D20 0.96518 0.00040 0.00000 0.02364 0.02314 0.98832 D21 -0.88533 0.00085 0.00000 0.02296 0.02322 -0.86211 D22 -1.01270 0.00061 0.00000 0.00553 0.00678 -1.00592 D23 1.09580 0.00054 0.00000 0.00121 0.00224 1.09803 D24 -3.14138 -0.00014 0.00000 -0.00502 -0.00426 3.13754 D25 1.09948 0.00037 0.00000 0.00066 0.00141 1.10089 D26 -3.07521 0.00029 0.00000 -0.00366 -0.00314 -3.07835 D27 -1.02920 -0.00039 0.00000 -0.00989 -0.00964 -1.03884 D28 -3.13359 -0.00018 0.00000 -0.00484 -0.00481 -3.13840 D29 -1.02509 -0.00025 0.00000 -0.00916 -0.00936 -1.03445 D30 1.02091 -0.00093 0.00000 -0.01539 -0.01586 1.00506 D31 1.66520 -0.00009 0.00000 -0.01781 -0.01777 1.64744 D32 -0.10035 -0.00390 0.00000 -0.09075 -0.09066 -0.19101 D33 -3.06943 0.00270 0.00000 0.09060 0.09030 -2.97913 D34 -1.35033 0.00427 0.00000 0.07628 0.07590 -1.27443 D35 -3.11588 0.00046 0.00000 0.00334 0.00301 -3.11287 D36 0.19822 0.00707 0.00000 0.18469 0.18397 0.38220 D37 -1.63792 -0.00028 0.00000 0.01242 0.01219 -1.62573 D38 3.01828 -0.00397 0.00000 -0.07397 -0.07340 2.94489 D39 0.13292 0.00410 0.00000 0.08397 0.08343 0.21635 D40 1.37738 -0.00465 0.00000 -0.08188 -0.08171 1.29567 D41 -0.24960 -0.00835 0.00000 -0.16826 -0.16730 -0.41689 D42 -3.13496 -0.00027 0.00000 -0.01032 -0.01047 3.13775 D43 -2.03034 -0.00315 0.00000 -0.09227 -0.09210 -2.12245 D44 1.27735 0.00315 0.00000 0.08170 0.08048 1.35783 Item Value Threshold Converged? Maximum Force 0.008347 0.000450 NO RMS Force 0.002477 0.000300 NO Maximum Displacement 0.093836 0.001800 NO RMS Displacement 0.024631 0.001200 NO Predicted change in Energy=-1.039171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713535 0.608924 -2.141934 2 1 0 -1.539926 1.661310 -2.007460 3 6 0 -0.674390 -0.187313 -2.574587 4 1 0 0.231444 0.259585 -2.933083 5 1 0 -0.862046 -1.196816 -2.879736 6 6 0 -2.868745 0.055940 -1.629301 7 1 0 -3.136150 -0.949763 -1.884472 8 1 0 -3.669292 0.688122 -1.295782 9 6 0 -1.049040 -1.305299 -0.112584 10 1 0 -1.223543 -2.362688 -0.198680 11 6 0 0.102143 -0.781039 -0.661891 12 1 0 0.883389 -1.431830 -1.005433 13 1 0 0.387281 0.232230 -0.473054 14 6 0 -2.083687 -0.494126 0.306620 15 1 0 -1.884650 0.524626 0.571801 16 1 0 -2.971587 -0.925416 0.727950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075054 0.000000 3 C 1.378769 2.118536 0.000000 4 H 2.128590 2.441181 1.071808 0.000000 5 H 2.128399 3.064192 1.071180 1.821996 0.000000 6 C 1.379527 2.118013 2.401652 3.369346 2.675786 7 H 2.125941 3.062803 2.667931 3.728646 2.494622 8 H 2.132424 2.446994 3.372116 4.252075 3.733970 9 C 2.867763 3.554194 2.729783 3.470406 2.775583 10 H 3.584244 4.423160 3.267838 4.058357 2.945844 11 C 2.723823 3.236050 2.148004 2.501586 2.453848 12 H 3.492896 4.055124 2.537270 2.646082 2.571922 13 H 2.709334 2.847947 2.391569 2.465112 3.065144 14 C 2.710932 3.208824 3.222051 4.052603 3.484114 15 H 2.720431 2.839625 3.445482 4.102720 3.990262 16 H 3.489001 4.027812 4.090068 5.006675 4.187985 6 7 8 9 10 6 C 0.000000 7 H 1.071474 0.000000 8 H 1.073203 1.820292 0.000000 9 C 2.732166 2.760801 3.498486 0.000000 10 H 3.256245 2.914844 4.061128 1.075144 0.000000 11 C 3.234594 3.465504 4.096825 1.379061 2.115094 12 H 4.084260 4.142679 5.030447 2.132480 2.440596 13 H 3.459725 3.975396 4.164193 2.134702 3.066534 14 C 2.160251 2.473089 2.545495 1.379938 2.118183 15 H 2.456209 3.126236 2.588347 2.124913 3.060602 16 H 2.555439 2.617712 2.680631 2.132368 2.445414 11 12 13 14 15 11 C 0.000000 12 H 1.073264 0.000000 13 H 1.069428 1.816217 0.000000 14 C 2.407942 3.377027 2.690942 0.000000 15 H 2.678452 3.738640 2.517714 1.071351 0.000000 16 H 3.376436 4.256983 3.750273 1.073264 1.818911 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 1.393767 0.035656 -0.314629 2 1 0 1.750671 0.036096 -1.328710 3 6 0 1.007986 1.230089 0.255901 4 1 0 1.222403 2.156008 -0.239550 5 1 0 0.814281 1.285225 1.307978 6 6 0 1.084105 -1.170240 0.279525 7 1 0 0.878093 -1.208481 1.330312 8 1 0 1.390445 -2.092274 -0.176296 9 6 0 -1.405354 -0.044746 0.303855 10 1 0 -1.803379 -0.066007 1.302383 11 6 0 -1.079105 1.175753 -0.249095 12 1 0 -1.380306 2.086391 0.232476 13 1 0 -0.821748 1.257346 -1.283883 14 6 0 -1.002812 -1.230839 -0.275260 15 1 0 -0.776071 -1.259666 -1.321946 16 1 0 -1.265910 -2.168673 0.175452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860577 3.8371170 2.4132908 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 230.0727173862 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.000023 0.005522 0.010918 Ang= -1.40 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=4724575. 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) = -231.614348626 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.005701274 -0.000338104 -0.014045902 2 1 0.000268581 0.000064246 0.000487549 3 6 0.005346934 -0.000852611 0.014055006 4 1 0.000117598 -0.000283670 -0.004657118 5 1 -0.000391332 0.000897711 -0.004350240 6 6 0.006696499 0.000026286 0.014740045 7 1 -0.002525053 0.000848364 -0.002718972 8 1 -0.001521584 -0.000419255 -0.001241919 9 6 0.006081026 -0.000664483 0.012456833 10 1 -0.000371195 -0.000052436 -0.000585411 11 6 -0.007430896 0.001014010 -0.015733745 12 1 0.001635869 0.000072776 0.001991533 13 1 0.003373768 -0.000766474 0.007534275 14 6 -0.005562581 0.000577605 -0.013712382 15 1 0.000016945 -0.000593288 0.004076604 16 1 -0.000033306 0.000469322 0.001703843 ------------------------------------------------------------------- Cartesian Forces: Max 0.015733745 RMS 0.005757311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003910911 RMS 0.001364259 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 --- -0.05292 0.00781 0.01108 0.01363 0.01414 Eigenvalues --- 0.01601 0.01657 0.02328 0.02848 0.02912 Eigenvalues --- 0.03410 0.03560 0.04006 0.04600 0.05306 Eigenvalues --- 0.05989 0.06093 0.06239 0.06879 0.06952 Eigenvalues --- 0.07439 0.07895 0.09162 0.10680 0.13910 Eigenvalues --- 0.14324 0.14536 0.16837 0.32612 0.35742 Eigenvalues --- 0.37517 0.38955 0.38999 0.39737 0.39804 Eigenvalues --- 0.39916 0.40336 0.40402 0.40513 0.44043 Eigenvalues --- 0.48451 0.54050 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A26 1 0.55282 -0.46320 -0.17714 -0.15892 -0.15685 D10 D1 R2 R14 R3 1 -0.13814 -0.13803 0.13555 -0.13528 -0.13394 RFO step: Lambda0=5.370035998D-06 Lambda=-7.23075852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.02199327 RMS(Int)= 0.00153754 Iteration 2 RMS(Cart)= 0.00108156 RMS(Int)= 0.00112001 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00112001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 0.00017 0.00000 0.00066 0.00066 2.03222 R2 2.60550 0.00142 0.00000 0.00972 0.00970 2.61520 R3 2.60693 0.00154 0.00000 0.00839 0.00836 2.61529 R4 2.02542 0.00087 0.00000 0.00395 0.00381 2.02923 R5 2.02424 0.00046 0.00000 0.00287 0.00287 2.02710 R6 4.05914 -0.00262 0.00000 -0.14596 -0.14588 3.91326 R7 4.51941 0.00067 0.00000 0.01668 0.01656 4.53597 R8 4.65839 0.00271 0.00000 0.11683 0.11684 4.77523 R9 2.02479 0.00048 0.00000 0.00265 0.00265 2.02744 R10 2.02806 0.00050 0.00000 0.00272 0.00272 2.03078 R11 4.08228 -0.00333 0.00000 -0.16409 -0.16420 3.91809 R12 2.03173 0.00016 0.00000 0.00046 0.00046 2.03218 R13 2.60605 0.00171 0.00000 0.00899 0.00903 2.61507 R14 2.60770 0.00193 0.00000 0.00863 0.00865 2.61636 R15 2.02817 0.00051 0.00000 0.00220 0.00220 2.03037 R16 2.02093 0.00059 0.00000 0.00460 0.00503 2.02596 R17 2.02456 0.00045 0.00000 0.00304 0.00304 2.02760 R18 2.02817 0.00051 0.00000 0.00290 0.00290 2.03107 A1 2.07472 -0.00052 0.00000 -0.00482 -0.00503 2.06969 A2 2.07276 -0.00045 0.00000 -0.00352 -0.00382 2.06894 A3 2.11325 0.00055 0.00000 -0.00724 -0.00949 2.10376 A4 2.09570 0.00029 0.00000 -0.00782 -0.01020 2.08550 A5 2.09625 -0.00039 0.00000 -0.01152 -0.01444 2.08181 A6 1.72406 0.00087 0.00000 0.03437 0.03416 1.75823 A7 1.52831 0.00105 0.00000 0.03042 0.03144 1.55975 A8 2.03278 -0.00099 0.00000 -0.02508 -0.02800 2.00478 A9 1.67856 0.00106 0.00000 0.04979 0.04952 1.72808 A10 1.62733 0.00104 0.00000 0.03793 0.03871 1.66604 A11 2.08681 0.00107 0.00000 0.03754 0.03676 2.12357 A12 2.09063 -0.00067 0.00000 -0.01084 -0.01337 2.07726 A13 2.09903 0.00040 0.00000 -0.00725 -0.00916 2.08987 A14 1.70193 0.00123 0.00000 0.04846 0.04836 1.75029 A15 2.02723 -0.00092 0.00000 -0.02255 -0.02419 2.00304 A16 1.63596 0.00090 0.00000 0.02773 0.02812 1.66407 A17 1.71386 0.00088 0.00000 0.02829 0.02809 1.74195 A18 2.06857 -0.00014 0.00000 -0.00063 -0.00115 2.06742 A19 2.07232 -0.00033 0.00000 -0.00339 -0.00376 2.06856 A20 2.12165 0.00008 0.00000 -0.01194 -0.01423 2.10743 A21 1.72945 0.00089 0.00000 0.03342 0.03376 1.76321 A22 1.71705 0.00078 0.00000 0.02733 0.02759 1.74464 A23 2.09973 0.00018 0.00000 -0.00682 -0.00938 2.09035 A24 2.10881 -0.00037 0.00000 -0.02245 -0.02699 2.08181 A25 2.02302 -0.00091 0.00000 -0.01884 -0.02328 1.99973 A26 1.38721 -0.00137 0.00000 -0.07715 -0.07717 1.31004 A27 1.72128 0.00088 0.00000 0.03428 0.03474 1.75602 A28 1.61802 0.00132 0.00000 0.04156 0.04142 1.65943 A29 1.72488 0.00077 0.00000 0.02119 0.02109 1.74597 A30 2.08848 -0.00049 0.00000 -0.00829 -0.01074 2.07774 A31 2.09823 0.00024 0.00000 -0.00781 -0.00902 2.08922 A32 2.02489 -0.00096 0.00000 -0.02287 -0.02442 2.00047 D1 -0.18560 -0.00186 0.00000 -0.08150 -0.08096 -0.26657 D2 -2.95398 0.00169 0.00000 0.06008 0.05955 -2.89443 D3 1.60211 0.00003 0.00000 -0.00291 -0.00322 1.59890 D4 1.18056 -0.00016 0.00000 -0.00146 -0.00085 1.17970 D5 -3.09829 0.00030 0.00000 -0.00287 -0.00256 -3.10085 D6 0.41652 0.00385 0.00000 0.13871 0.13795 0.55447 D7 -1.31058 0.00218 0.00000 0.07571 0.07519 -1.23538 D8 -1.73213 0.00199 0.00000 0.07717 0.07755 -1.65458 D9 2.97194 -0.00156 0.00000 -0.05767 -0.05712 2.91482 D10 0.22804 0.00203 0.00000 0.06393 0.06352 0.29156 D11 -1.58870 0.00008 0.00000 0.00151 0.00160 -1.58711 D12 -0.39830 -0.00372 0.00000 -0.13638 -0.13565 -0.53395 D13 3.14098 -0.00013 0.00000 -0.01478 -0.01500 3.12597 D14 1.32424 -0.00208 0.00000 -0.07720 -0.07693 1.24730 D15 0.96121 -0.00073 0.00000 -0.00263 -0.00300 0.95821 D16 3.10259 -0.00008 0.00000 0.00727 0.00614 3.10872 D17 3.08678 0.00003 0.00000 0.00932 0.00958 3.09636 D18 -1.05503 0.00068 0.00000 0.01922 0.01871 -1.03632 D19 -1.15305 -0.00070 0.00000 -0.00446 -0.00423 -1.15728 D20 0.98832 -0.00004 0.00000 0.00544 0.00491 0.99323 D21 -0.86211 0.00088 0.00000 0.03282 0.03317 -0.82894 D22 -1.00592 0.00100 0.00000 0.01870 0.01926 -0.98666 D23 1.09803 0.00090 0.00000 0.02366 0.02426 1.12229 D24 3.13754 0.00028 0.00000 0.01134 0.01164 -3.13400 D25 1.10089 0.00068 0.00000 0.02044 0.02092 1.12181 D26 -3.07835 0.00058 0.00000 0.02540 0.02592 -3.05243 D27 -1.03884 -0.00003 0.00000 0.01308 0.01330 -1.02554 D28 -3.13840 0.00005 0.00000 0.00700 0.00693 -3.13148 D29 -1.03445 -0.00005 0.00000 0.01195 0.01193 -1.02253 D30 1.00506 -0.00067 0.00000 -0.00036 -0.00069 1.00437 D31 1.64744 -0.00043 0.00000 -0.02976 -0.02976 1.61767 D32 -0.19101 -0.00201 0.00000 -0.08214 -0.08198 -0.27299 D33 -2.97913 0.00182 0.00000 0.08066 0.08012 -2.89901 D34 -1.27443 0.00166 0.00000 0.05437 0.05414 -1.22029 D35 -3.11287 0.00008 0.00000 0.00198 0.00192 -3.11095 D36 0.38220 0.00391 0.00000 0.16478 0.16402 0.54622 D37 -1.62573 0.00031 0.00000 0.02087 0.02057 -1.60516 D38 2.94489 -0.00166 0.00000 -0.04646 -0.04624 2.89865 D39 0.21635 0.00188 0.00000 0.06598 0.06556 0.28191 D40 1.29567 -0.00176 0.00000 -0.06310 -0.06307 1.23261 D41 -0.41689 -0.00373 0.00000 -0.13043 -0.12988 -0.54677 D42 3.13775 -0.00019 0.00000 -0.01799 -0.01808 3.11968 D43 -2.12245 -0.00192 0.00000 -0.08359 -0.08285 -2.20530 D44 1.35783 0.00154 0.00000 0.07002 0.06844 1.42627 Item Value Threshold Converged? Maximum Force 0.003911 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.082656 0.001800 NO RMS Displacement 0.022045 0.001200 NO Predicted change in Energy=-4.455349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.717163 0.605223 -2.157619 2 1 0 -1.545013 1.660122 -2.039094 3 6 0 -0.659109 -0.199110 -2.543310 4 1 0 0.226345 0.251506 -2.950759 5 1 0 -0.855903 -1.196577 -2.885381 6 6 0 -2.849223 0.051594 -1.585562 7 1 0 -3.142755 -0.940958 -1.867945 8 1 0 -3.657311 0.689561 -1.277590 9 6 0 -1.045385 -1.303497 -0.108079 10 1 0 -1.221339 -2.360073 -0.203688 11 6 0 0.086473 -0.767619 -0.696925 12 1 0 0.883151 -1.416927 -1.010127 13 1 0 0.397508 0.222972 -0.429780 14 6 0 -2.099416 -0.489380 0.270231 15 1 0 -1.894283 0.515235 0.586312 16 1 0 -2.978910 -0.925626 0.707689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075404 0.000000 3 C 1.383903 2.120331 0.000000 4 H 2.128711 2.439885 1.073825 0.000000 5 H 2.125532 3.058071 1.072697 1.809000 0.000000 6 C 1.383950 2.119910 2.403484 3.370883 2.687152 7 H 2.122946 3.057399 2.678610 3.734340 2.515991 8 H 2.132074 2.446156 3.373574 4.251374 3.740374 9 C 2.880123 3.572321 2.701708 3.480828 2.785810 10 H 3.585620 4.431190 3.234145 4.057405 2.945970 11 C 2.696558 3.218243 2.070805 2.477489 2.421036 12 H 3.488189 4.052528 2.492448 2.642181 2.566991 13 H 2.757422 2.903218 2.400334 2.526944 3.100989 14 C 2.690488 3.203232 3.174075 4.041393 3.464727 15 H 2.751114 2.885396 3.439547 4.132492 4.007641 16 H 3.485039 4.035711 4.059347 5.004353 4.182191 6 7 8 9 10 6 C 0.000000 7 H 1.072874 0.000000 8 H 1.074642 1.808834 0.000000 9 C 2.696861 2.761797 3.487434 0.000000 10 H 3.221137 2.911268 4.048147 1.075386 0.000000 11 C 3.174760 3.439368 4.059122 1.383837 2.118859 12 H 4.051951 4.143709 5.012448 2.132090 2.443102 13 H 3.450575 3.994560 4.168698 2.124980 3.056780 14 C 2.073362 2.421626 2.492526 1.384517 2.120168 15 H 2.417418 3.114893 2.571534 2.123816 3.056854 16 H 2.496152 2.580885 2.647714 2.132319 2.444853 11 12 13 14 15 11 C 0.000000 12 H 1.074427 0.000000 13 H 1.072092 1.806079 0.000000 14 C 2.406433 3.375703 2.689255 0.000000 15 H 2.686226 3.741125 2.523919 1.072958 0.000000 16 H 3.375571 4.255325 3.743436 1.074797 1.807548 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 1.407942 0.001268 -0.293651 2 1 0 1.786906 -0.004129 -1.300056 3 6 0 1.001676 1.205316 0.254440 4 1 0 1.291860 2.125430 -0.217029 5 1 0 0.840442 1.272093 1.312847 6 6 0 1.006629 -1.198124 0.268243 7 1 0 0.828412 -1.243839 1.325224 8 1 0 1.317844 -2.125670 -0.176345 9 6 0 -1.412686 -0.006671 0.288680 10 1 0 -1.809966 -0.013777 1.287966 11 6 0 -1.006539 1.201216 -0.250820 12 1 0 -1.315743 2.121724 0.209018 13 1 0 -0.822178 1.269187 -1.304751 14 6 0 -0.996744 -1.205151 -0.265871 15 1 0 -0.813326 -1.254659 -1.321876 16 1 0 -1.305922 -2.133483 0.178873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6023378 3.9490657 2.4505036 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 231.1727688648 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.000387 0.004210 0.013278 Ang= 1.60 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) = -231.618633238 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.001997503 0.000346754 -0.004736576 2 1 0.000133454 0.000070232 0.000238925 3 6 0.002957816 -0.000589176 0.005261605 4 1 0.000382125 -0.000019255 -0.001822712 5 1 0.000094397 -0.000062332 -0.001295041 6 6 0.001613241 -0.000555697 0.005805557 7 1 -0.001379229 0.000221926 -0.000921303 8 1 -0.000504015 0.000010315 -0.000221362 9 6 0.001601241 -0.001224569 0.004098555 10 1 -0.000292833 -0.000107074 -0.000392785 11 6 -0.001702559 0.001373450 -0.005610379 12 1 0.000555660 -0.000374869 0.000414780 13 1 0.001409353 0.000071289 0.001978997 14 6 -0.002591626 0.000968232 -0.004747637 15 1 -0.000216824 -0.000062728 0.001505264 16 1 -0.000062700 -0.000066499 0.000444114 ------------------------------------------------------------------- Cartesian Forces: Max 0.005805557 RMS 0.002066113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212611 RMS 0.000642267 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 --- -0.05251 0.00789 0.01097 0.01352 0.01525 Eigenvalues --- 0.01597 0.01697 0.02300 0.02820 0.02894 Eigenvalues --- 0.03385 0.03524 0.03957 0.04556 0.05227 Eigenvalues --- 0.05914 0.06048 0.06208 0.06813 0.06859 Eigenvalues --- 0.07347 0.07740 0.09130 0.10495 0.13730 Eigenvalues --- 0.13935 0.14174 0.16528 0.32467 0.35516 Eigenvalues --- 0.37396 0.38934 0.38996 0.39736 0.39803 Eigenvalues --- 0.39913 0.40336 0.40399 0.40513 0.43962 Eigenvalues --- 0.48430 0.54164 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A26 D5 1 0.55594 -0.46538 -0.17219 -0.15567 -0.15526 R2 R14 D10 R3 R13 1 0.13589 -0.13559 -0.13522 -0.13449 0.13381 RFO step: Lambda0=4.840129012D-07 Lambda=-1.32462474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01542578 RMS(Int)= 0.00043814 Iteration 2 RMS(Cart)= 0.00033667 RMS(Int)= 0.00029812 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00029812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03222 0.00012 0.00000 0.00059 0.00059 2.03280 R2 2.61520 0.00191 0.00000 0.00907 0.00905 2.62424 R3 2.61529 0.00194 0.00000 0.00812 0.00808 2.62336 R4 2.02923 0.00075 0.00000 0.00358 0.00353 2.03276 R5 2.02710 0.00045 0.00000 0.00245 0.00245 2.02956 R6 3.91326 -0.00151 0.00000 -0.09241 -0.09226 3.82100 R7 4.53597 0.00002 0.00000 -0.01140 -0.01153 4.52444 R8 4.77523 0.00077 0.00000 0.04335 0.04336 4.81860 R9 2.02744 0.00041 0.00000 0.00212 0.00212 2.02956 R10 2.03078 0.00032 0.00000 0.00214 0.00214 2.03292 R11 3.91809 -0.00185 0.00000 -0.10353 -0.10358 3.81451 R12 2.03218 0.00019 0.00000 0.00071 0.00071 2.03289 R13 2.61507 0.00221 0.00000 0.00938 0.00942 2.62449 R14 2.61636 0.00173 0.00000 0.00724 0.00727 2.62362 R15 2.03037 0.00052 0.00000 0.00274 0.00274 2.03311 R16 2.02596 0.00066 0.00000 0.00436 0.00450 2.03046 R17 2.02760 0.00034 0.00000 0.00211 0.00211 2.02971 R18 2.03107 0.00026 0.00000 0.00196 0.00196 2.03303 A1 2.06969 -0.00035 0.00000 -0.00564 -0.00576 2.06393 A2 2.06894 -0.00019 0.00000 -0.00383 -0.00396 2.06498 A3 2.10376 0.00036 0.00000 -0.00276 -0.00347 2.10029 A4 2.08550 0.00027 0.00000 -0.00819 -0.00894 2.07657 A5 2.08181 -0.00020 0.00000 -0.00658 -0.00734 2.07446 A6 1.75823 0.00022 0.00000 0.01904 0.01893 1.77715 A7 1.55975 0.00041 0.00000 0.01962 0.01982 1.57957 A8 2.00478 -0.00050 0.00000 -0.01775 -0.01853 1.98624 A9 1.72808 0.00044 0.00000 0.02990 0.02991 1.75799 A10 1.66604 0.00019 0.00000 0.01661 0.01682 1.68286 A11 2.12357 0.00028 0.00000 0.01688 0.01669 2.14027 A12 2.07726 -0.00022 0.00000 -0.00453 -0.00538 2.07188 A13 2.08987 0.00016 0.00000 -0.01044 -0.01100 2.07886 A14 1.75029 0.00035 0.00000 0.02750 0.02740 1.77770 A15 2.00304 -0.00043 0.00000 -0.01522 -0.01577 1.98727 A16 1.66407 0.00037 0.00000 0.01823 0.01827 1.68234 A17 1.74195 0.00025 0.00000 0.01444 0.01456 1.75651 A18 2.06742 -0.00005 0.00000 -0.00345 -0.00369 2.06374 A19 2.06856 -0.00023 0.00000 -0.00466 -0.00487 2.06368 A20 2.10743 0.00010 0.00000 -0.00499 -0.00565 2.10178 A21 1.76321 0.00013 0.00000 0.01394 0.01394 1.77715 A22 1.74464 0.00017 0.00000 0.01153 0.01168 1.75632 A23 2.09035 -0.00007 0.00000 -0.01174 -0.01217 2.07819 A24 2.08181 0.00010 0.00000 -0.00686 -0.00783 2.07398 A25 1.99973 -0.00048 0.00000 -0.01323 -0.01419 1.98554 A26 1.31004 -0.00052 0.00000 -0.03583 -0.03581 1.27423 A27 1.75602 0.00026 0.00000 0.01948 0.01952 1.77554 A28 1.65943 0.00058 0.00000 0.02476 0.02474 1.68417 A29 1.74597 0.00009 0.00000 0.01004 0.01011 1.75609 A30 2.07774 -0.00022 0.00000 -0.00412 -0.00490 2.07284 A31 2.08922 0.00008 0.00000 -0.01029 -0.01062 2.07860 A32 2.00047 -0.00034 0.00000 -0.01290 -0.01338 1.98709 D1 -0.26657 -0.00072 0.00000 -0.05015 -0.04994 -0.31650 D2 -2.89443 0.00034 0.00000 0.02466 0.02448 -2.86995 D3 1.59890 0.00005 0.00000 -0.00474 -0.00481 1.59408 D4 1.17970 -0.00020 0.00000 -0.00673 -0.00664 1.17306 D5 -3.10085 -0.00003 0.00000 -0.00466 -0.00451 -3.10535 D6 0.55447 0.00104 0.00000 0.07015 0.06991 0.62438 D7 -1.23538 0.00075 0.00000 0.04075 0.04061 -1.19477 D8 -1.65458 0.00049 0.00000 0.03876 0.03879 -1.61579 D9 2.91482 -0.00064 0.00000 -0.03871 -0.03852 2.87630 D10 0.29156 0.00054 0.00000 0.02981 0.02961 0.32117 D11 -1.58711 -0.00005 0.00000 -0.00185 -0.00182 -1.58893 D12 -0.53395 -0.00136 0.00000 -0.08449 -0.08429 -0.61824 D13 3.12597 -0.00018 0.00000 -0.01597 -0.01616 3.10981 D14 1.24730 -0.00078 0.00000 -0.04764 -0.04759 1.19972 D15 0.95821 -0.00037 0.00000 -0.00009 -0.00026 0.95795 D16 3.10872 -0.00035 0.00000 -0.00398 -0.00432 3.10440 D17 3.09636 0.00013 0.00000 0.00683 0.00692 3.10327 D18 -1.03632 0.00016 0.00000 0.00294 0.00286 -1.03346 D19 -1.15728 -0.00026 0.00000 -0.00219 -0.00215 -1.15943 D20 0.99323 -0.00024 0.00000 -0.00607 -0.00621 0.98702 D21 -0.82894 0.00055 0.00000 0.02373 0.02374 -0.80520 D22 -0.98666 0.00047 0.00000 0.01972 0.01980 -0.96686 D23 1.12229 0.00046 0.00000 0.02635 0.02651 1.14880 D24 -3.13400 0.00026 0.00000 0.02085 0.02091 -3.11309 D25 1.12181 0.00042 0.00000 0.02585 0.02597 1.14778 D26 -3.05243 0.00040 0.00000 0.03248 0.03268 -3.01975 D27 -1.02554 0.00021 0.00000 0.02698 0.02708 -0.99846 D28 -3.13148 0.00011 0.00000 0.01723 0.01717 -3.11431 D29 -1.02253 0.00009 0.00000 0.02386 0.02387 -0.99865 D30 1.00437 -0.00010 0.00000 0.01837 0.01827 1.02264 D31 1.61767 -0.00033 0.00000 -0.02447 -0.02452 1.59315 D32 -0.27299 -0.00060 0.00000 -0.04318 -0.04308 -0.31607 D33 -2.89901 0.00049 0.00000 0.02900 0.02892 -2.87008 D34 -1.22029 0.00034 0.00000 0.02500 0.02488 -1.19541 D35 -3.11095 0.00007 0.00000 0.00629 0.00632 -3.10463 D36 0.54622 0.00116 0.00000 0.07846 0.07832 0.62454 D37 -1.60516 0.00027 0.00000 0.01582 0.01579 -1.58937 D38 2.89865 -0.00051 0.00000 -0.02407 -0.02397 2.87468 D39 0.28191 0.00059 0.00000 0.03694 0.03676 0.31867 D40 1.23261 -0.00037 0.00000 -0.03347 -0.03340 1.19920 D41 -0.54677 -0.00115 0.00000 -0.07337 -0.07316 -0.61994 D42 3.11968 -0.00005 0.00000 -0.01235 -0.01244 3.10724 D43 -2.20530 -0.00060 0.00000 -0.03768 -0.03766 -2.24295 D44 1.42627 0.00033 0.00000 0.03060 0.03025 1.45653 Item Value Threshold Converged? Maximum Force 0.002213 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.053981 0.001800 NO RMS Displacement 0.015375 0.001200 NO Predicted change in Energy=-7.153730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718544 0.598915 -2.164563 2 1 0 -1.545683 1.655129 -2.056440 3 6 0 -0.647365 -0.209331 -2.522014 4 1 0 0.223910 0.243994 -2.960750 5 1 0 -0.844121 -1.203580 -2.877292 6 6 0 -2.839355 0.049540 -1.556996 7 1 0 -3.158119 -0.932150 -1.853879 8 1 0 -3.645278 0.698001 -1.261568 9 6 0 -1.043103 -1.298324 -0.108410 10 1 0 -1.219454 -2.354065 -0.215988 11 6 0 0.080983 -0.754473 -0.716260 12 1 0 0.881875 -1.408079 -1.014394 13 1 0 0.409140 0.224125 -0.417673 14 6 0 -2.111721 -0.486736 0.247860 15 1 0 -1.910587 0.508421 0.598357 16 1 0 -2.984913 -0.934940 0.688384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.388689 2.121308 0.000000 4 H 2.129087 2.437322 1.075692 0.000000 5 H 2.126402 3.055848 1.073995 1.800868 0.000000 6 C 1.388224 2.121543 2.408961 3.375193 2.700824 7 H 2.124396 3.055322 2.696805 3.747879 2.544727 8 H 2.130146 2.440535 3.376308 4.250171 3.751407 9 C 2.878108 3.573555 2.677312 3.481366 2.777639 10 H 3.572972 4.423498 3.200770 4.045606 2.923531 11 C 2.677226 3.201298 2.021984 2.460711 2.393235 12 H 3.480387 4.045014 2.459367 2.636392 2.547798 13 H 2.778333 2.924836 2.394230 2.549891 3.107850 14 C 2.674511 3.196527 3.145393 4.035383 3.447790 15 H 2.771065 2.914798 3.442037 4.158515 4.018512 16 H 3.477889 4.039047 4.036991 5.000261 4.167638 6 7 8 9 10 6 C 0.000000 7 H 1.073995 0.000000 8 H 1.075775 1.801540 0.000000 9 C 2.672389 2.766593 3.476550 0.000000 10 H 3.193697 2.909115 4.036455 1.075761 0.000000 11 C 3.143509 3.437663 4.036343 1.388822 2.121345 12 H 4.033190 4.153648 4.999178 2.130350 2.438837 13 H 3.446920 4.015594 4.168336 2.126619 3.056152 14 C 2.018551 2.389696 2.456374 1.388362 2.120900 15 H 2.391387 3.105647 2.550376 2.125177 3.055266 16 H 2.456038 2.548157 2.627716 2.130154 2.438985 11 12 13 14 15 11 C 0.000000 12 H 1.075877 0.000000 13 H 1.074475 1.801012 0.000000 14 C 2.410220 3.376947 2.702406 0.000000 15 H 2.699902 3.751237 2.548387 1.074077 0.000000 16 H 3.377175 4.251513 3.753185 1.075832 1.801548 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 1.411938 -0.014527 -0.279185 2 1 0 1.803532 -0.019811 -1.281076 3 6 0 0.989965 1.195717 0.255331 4 1 0 1.324405 2.111273 -0.199663 5 1 0 0.837978 1.269058 1.315985 6 6 0 0.963424 -1.213095 0.258806 7 1 0 0.805212 -1.275456 1.319252 8 1 0 1.279525 -2.138648 -0.189216 9 6 0 -1.411432 0.012187 0.278820 10 1 0 -1.802229 0.014019 1.281086 11 6 0 -0.966399 1.214488 -0.255263 12 1 0 -1.281424 2.137097 0.199779 13 1 0 -0.813832 1.285107 -1.316504 14 6 0 -0.987556 -1.195637 -0.258803 15 1 0 -0.832474 -1.263210 -1.319474 16 1 0 -1.320336 -2.114230 0.191596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983497 4.0350074 2.4751181 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 231.8711327260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000023 0.002525 0.006258 Ang= -0.77 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) = -231.619311646 A.U. after 12 cycles NFock= 12 Conv=0.26D-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 0.000503703 0.000226218 -0.000451154 2 1 -0.000054807 0.000067699 -0.000013927 3 6 0.000302899 0.000183305 -0.000258523 4 1 0.000353648 0.000010627 0.000099140 5 1 -0.000006095 -0.000191217 0.000017773 6 6 -0.000874597 -0.000242406 0.000430907 7 1 -0.000382825 -0.000063921 -0.000093573 8 1 -0.000062485 0.000095410 0.000145402 9 6 0.000732214 -0.000582114 0.000062080 10 1 0.000010712 -0.000060390 -0.000000684 11 6 0.000438746 0.000198173 0.000089753 12 1 -0.000038877 -0.000125094 -0.000130862 13 1 -0.000102209 -0.000083038 -0.000162083 14 6 -0.000589817 0.000522753 0.000096506 15 1 -0.000139845 0.000116406 0.000192963 16 1 -0.000090365 -0.000072412 -0.000023717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874597 RMS 0.000288615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224324 RMS 0.000209393 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 --- -0.05222 0.00780 0.01069 0.01341 0.01587 Eigenvalues --- 0.01591 0.01799 0.02282 0.02796 0.02885 Eigenvalues --- 0.03368 0.03499 0.03922 0.04526 0.05178 Eigenvalues --- 0.05867 0.06022 0.06190 0.06767 0.06807 Eigenvalues --- 0.07288 0.07651 0.09102 0.10384 0.13582 Eigenvalues --- 0.13696 0.13930 0.16331 0.32387 0.35364 Eigenvalues --- 0.37305 0.38919 0.38995 0.39735 0.39803 Eigenvalues --- 0.39910 0.40335 0.40397 0.40513 0.43907 Eigenvalues --- 0.48416 0.54208 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A26 D5 1 0.56197 -0.46233 -0.16871 -0.15352 -0.15271 R14 R2 R7 R3 D10 1 -0.13595 0.13586 -0.13541 -0.13506 -0.13443 RFO step: Lambda0=1.103480052D-06 Lambda=-1.98408232D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301209 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00006 0.00000 0.00025 0.00025 2.03305 R2 2.62424 0.00062 0.00000 0.00100 0.00100 2.62525 R3 2.62336 0.00122 0.00000 0.00198 0.00198 2.62535 R4 2.03276 0.00024 0.00000 0.00069 0.00069 2.03346 R5 2.02956 0.00017 0.00000 0.00052 0.00052 2.03007 R6 3.82100 0.00017 0.00000 -0.00292 -0.00292 3.81808 R7 4.52444 -0.00003 0.00000 -0.00239 -0.00239 4.52205 R8 4.81860 -0.00009 0.00000 -0.00624 -0.00624 4.81236 R9 2.02956 0.00020 0.00000 0.00051 0.00051 2.03007 R10 2.03292 0.00014 0.00000 0.00042 0.00042 2.03334 R11 3.81451 0.00016 0.00000 0.00285 0.00285 3.81736 R12 2.03289 0.00006 0.00000 0.00013 0.00013 2.03302 R13 2.62449 0.00037 0.00000 0.00092 0.00092 2.62541 R14 2.62362 0.00113 0.00000 0.00199 0.00199 2.62562 R15 2.03311 0.00008 0.00000 0.00020 0.00020 2.03331 R16 2.03046 -0.00007 0.00000 -0.00036 -0.00036 2.03010 R17 2.02971 0.00014 0.00000 0.00030 0.00030 2.03001 R18 2.03303 0.00009 0.00000 0.00030 0.00030 2.03333 A1 2.06393 -0.00008 0.00000 -0.00083 -0.00083 2.06310 A2 2.06498 -0.00015 0.00000 -0.00197 -0.00197 2.06301 A3 2.10029 0.00023 0.00000 0.00264 0.00264 2.10293 A4 2.07657 0.00013 0.00000 0.00133 0.00133 2.07790 A5 2.07446 -0.00005 0.00000 -0.00006 -0.00006 2.07440 A6 1.77715 0.00000 0.00000 -0.00012 -0.00012 1.77704 A7 1.57957 0.00003 0.00000 -0.00043 -0.00043 1.57914 A8 1.98624 -0.00001 0.00000 -0.00012 -0.00012 1.98612 A9 1.75799 -0.00010 0.00000 -0.00274 -0.00274 1.75525 A10 1.68286 -0.00003 0.00000 0.00074 0.00074 1.68359 A11 2.14027 -0.00004 0.00000 0.00093 0.00093 2.14120 A12 2.07188 0.00002 0.00000 0.00267 0.00267 2.07455 A13 2.07886 0.00012 0.00000 -0.00131 -0.00131 2.07755 A14 1.77770 -0.00025 0.00000 -0.00113 -0.00114 1.77656 A15 1.98727 -0.00011 0.00000 -0.00103 -0.00103 1.98625 A16 1.68234 0.00018 0.00000 0.00137 0.00137 1.68371 A17 1.75651 0.00002 0.00000 -0.00072 -0.00072 1.75579 A18 2.06374 0.00000 0.00000 -0.00050 -0.00050 2.06324 A19 2.06368 -0.00001 0.00000 -0.00097 -0.00097 2.06271 A20 2.10178 0.00001 0.00000 0.00087 0.00087 2.10265 A21 1.77715 0.00007 0.00000 0.00074 0.00074 1.77789 A22 1.75632 -0.00001 0.00000 -0.00075 -0.00075 1.75557 A23 2.07819 -0.00003 0.00000 -0.00102 -0.00102 2.07717 A24 2.07398 -0.00002 0.00000 -0.00020 -0.00019 2.07379 A25 1.98554 0.00006 0.00000 0.00110 0.00110 1.98664 A26 1.27423 0.00011 0.00000 -0.00050 -0.00050 1.27373 A27 1.77554 0.00010 0.00000 0.00159 0.00159 1.77713 A28 1.68417 0.00005 0.00000 -0.00067 -0.00067 1.68349 A29 1.75609 -0.00013 0.00000 -0.00019 -0.00019 1.75589 A30 2.07284 -0.00004 0.00000 0.00174 0.00174 2.07458 A31 2.07860 0.00006 0.00000 -0.00181 -0.00181 2.07679 A32 1.98709 -0.00004 0.00000 -0.00035 -0.00035 1.98674 D1 -0.31650 0.00006 0.00000 0.00090 0.00090 -0.31560 D2 -2.86995 -0.00007 0.00000 -0.00117 -0.00117 -2.87112 D3 1.59408 -0.00001 0.00000 -0.00196 -0.00196 1.59213 D4 1.17306 -0.00002 0.00000 -0.00198 -0.00198 1.17108 D5 -3.10535 0.00010 0.00000 0.00183 0.00183 -3.10352 D6 0.62438 -0.00003 0.00000 -0.00024 -0.00024 0.62415 D7 -1.19477 0.00003 0.00000 -0.00102 -0.00102 -1.19579 D8 -1.61579 0.00002 0.00000 -0.00104 -0.00104 -1.61683 D9 2.87630 -0.00007 0.00000 -0.00350 -0.00350 2.87281 D10 0.32117 -0.00009 0.00000 -0.00378 -0.00378 0.31739 D11 -1.58893 0.00000 0.00000 -0.00161 -0.00161 -1.59054 D12 -0.61824 -0.00009 0.00000 -0.00420 -0.00420 -0.62244 D13 3.10981 -0.00012 0.00000 -0.00449 -0.00449 3.10532 D14 1.19972 -0.00003 0.00000 -0.00232 -0.00232 1.19740 D15 0.95795 -0.00009 0.00000 0.00068 0.00068 0.95863 D16 3.10440 -0.00010 0.00000 -0.00043 -0.00043 3.10397 D17 3.10327 0.00001 0.00000 0.00106 0.00106 3.10434 D18 -1.03346 0.00000 0.00000 -0.00005 -0.00005 -1.03351 D19 -1.15943 -0.00003 0.00000 0.00054 0.00054 -1.15889 D20 0.98702 -0.00004 0.00000 -0.00057 -0.00057 0.98645 D21 -0.80520 -0.00008 0.00000 -0.00129 -0.00129 -0.80650 D22 -0.96686 0.00014 0.00000 0.00496 0.00496 -0.96190 D23 1.14880 0.00014 0.00000 0.00700 0.00700 1.15580 D24 -3.11309 0.00008 0.00000 0.00641 0.00641 -3.10668 D25 1.14778 0.00016 0.00000 0.00791 0.00791 1.15569 D26 -3.01975 0.00016 0.00000 0.00995 0.00995 -3.00980 D27 -0.99846 0.00010 0.00000 0.00937 0.00937 -0.98909 D28 -3.11431 0.00009 0.00000 0.00705 0.00705 -3.10726 D29 -0.99865 0.00009 0.00000 0.00909 0.00909 -0.98956 D30 1.02264 0.00003 0.00000 0.00851 0.00851 1.03115 D31 1.59315 0.00006 0.00000 -0.00127 -0.00127 1.59188 D32 -0.31607 0.00004 0.00000 -0.00042 -0.00042 -0.31650 D33 -2.87008 0.00000 0.00000 -0.00059 -0.00059 -2.87067 D34 -1.19541 0.00008 0.00000 0.00082 0.00082 -1.19460 D35 -3.10463 0.00006 0.00000 0.00166 0.00166 -3.10297 D36 0.62454 0.00002 0.00000 0.00150 0.00150 0.62604 D37 -1.58937 0.00009 0.00000 -0.00116 -0.00116 -1.59053 D38 2.87468 -0.00003 0.00000 -0.00196 -0.00196 2.87272 D39 0.31867 0.00002 0.00000 -0.00109 -0.00109 0.31758 D40 1.19920 0.00007 0.00000 -0.00315 -0.00315 1.19605 D41 -0.61994 -0.00005 0.00000 -0.00395 -0.00395 -0.62389 D42 3.10724 0.00001 0.00000 -0.00308 -0.00308 3.10416 D43 -2.24295 -0.00009 0.00000 -0.00212 -0.00211 -2.24507 D44 1.45653 -0.00010 0.00000 -0.00161 -0.00161 1.45492 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.015893 0.001800 NO RMS Displacement 0.003012 0.001200 NO Predicted change in Energy=-9.376726D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718221 0.597466 -2.165318 2 1 0 -1.544674 1.653678 -2.056963 3 6 0 -0.646248 -0.210894 -2.522194 4 1 0 0.226615 0.241597 -2.959533 5 1 0 -0.842659 -1.205690 -2.876955 6 6 0 -2.841429 0.050899 -1.557249 7 1 0 -3.166529 -0.929093 -1.853848 8 1 0 -3.643885 0.703204 -1.260046 9 6 0 -1.041083 -1.297751 -0.107754 10 1 0 -1.216153 -2.353789 -0.215202 11 6 0 0.082193 -0.752810 -0.717235 12 1 0 0.883030 -1.406624 -1.015446 13 1 0 0.409261 0.226218 -0.419547 14 6 0 -2.112464 -0.487793 0.248039 15 1 0 -1.915377 0.507598 0.600658 16 1 0 -2.984711 -0.939770 0.686966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389220 2.121376 0.000000 4 H 2.130682 2.438457 1.076059 0.000000 5 H 2.127066 3.056337 1.074268 1.801335 0.000000 6 C 1.389273 2.121365 2.412151 3.378707 2.704759 7 H 2.127203 3.056530 2.704498 3.755859 2.554138 8 H 2.130465 2.438271 3.378524 4.252307 3.755681 9 C 2.878182 3.572667 2.677065 3.479842 2.777828 10 H 3.572804 4.422646 3.199844 4.043385 2.922765 11 C 2.676131 3.198867 2.020439 2.457154 2.392664 12 H 3.479237 4.042765 2.457387 2.631918 2.546291 13 H 2.776998 2.921751 2.392966 2.546591 3.107494 14 C 2.675351 3.197079 3.146530 4.036313 3.448677 15 H 2.774449 2.917854 3.446610 4.163394 4.022421 16 H 3.478881 4.040894 4.037125 5.000520 4.166610 6 7 8 9 10 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.075997 1.801351 0.000000 9 C 2.676030 2.775297 3.479394 0.000000 10 H 3.197676 2.918712 4.041137 1.075830 0.000000 11 C 3.146289 3.446325 4.037113 1.389308 2.121526 12 H 4.036027 4.162917 5.000416 2.130250 2.438048 13 H 3.448490 4.022217 4.166767 2.126780 3.056168 14 C 2.020060 2.392431 2.457243 1.389417 2.121299 15 H 2.392218 3.107098 2.547199 2.127327 3.056481 16 H 2.457327 2.547334 2.631489 2.130122 2.437448 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074285 1.801590 0.000000 14 C 2.412159 3.378406 2.704548 0.000000 15 H 2.704765 3.755944 2.554199 1.074237 0.000000 16 H 3.378259 4.251538 3.755388 1.075990 1.801610 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 1.411641 -0.001529 -0.278413 2 1 0 1.802413 -0.002662 -1.280780 3 6 0 0.978507 1.205364 0.256130 4 1 0 1.302634 2.124888 -0.199195 5 1 0 0.825571 1.277351 1.317017 6 6 0 0.975665 -1.206785 0.257649 7 1 0 0.820995 -1.276783 1.318414 8 1 0 1.299164 -2.127416 -0.195733 9 6 0 -1.412231 0.000970 0.278067 10 1 0 -1.803201 0.000335 1.280341 11 6 0 -0.975943 1.207030 -0.256019 12 1 0 -1.298902 2.126754 0.199554 13 1 0 -0.823224 1.278490 -1.316990 14 6 0 -0.977589 -1.205127 -0.257558 15 1 0 -0.822815 -1.275709 -1.318241 16 1 0 -1.302931 -2.124781 0.196474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907718 4.0350320 2.4725490 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 231.7753308339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000054 -0.000059 -0.004375 Ang= -0.50 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) = -231.619321485 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000055654 0.000059044 -0.000257538 2 1 -0.000012660 -0.000000848 -0.000018548 3 6 0.000035154 -0.000015059 0.000044236 4 1 -0.000072776 0.000052411 0.000057289 5 1 0.000010503 -0.000006295 0.000039366 6 6 0.000030230 -0.000001721 0.000060695 7 1 -0.000002610 0.000021562 -0.000019913 8 1 0.000056486 0.000034476 0.000048042 9 6 -0.000023752 0.000080780 -0.000007232 10 1 0.000030688 -0.000016669 0.000027446 11 6 -0.000017343 -0.000070839 0.000173250 12 1 -0.000001515 0.000002727 -0.000027417 13 1 0.000027280 0.000001030 -0.000113384 14 6 0.000052727 -0.000159767 -0.000014923 15 1 -0.000016250 -0.000014350 0.000039436 16 1 -0.000040509 0.000033517 -0.000030803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257538 RMS 0.000063753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074923 RMS 0.000032165 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05188 0.00553 0.00890 0.01305 0.01581 Eigenvalues --- 0.01614 0.01800 0.02368 0.02793 0.02905 Eigenvalues --- 0.03269 0.03488 0.03922 0.04534 0.05188 Eigenvalues --- 0.05912 0.06017 0.06219 0.06767 0.06828 Eigenvalues --- 0.07321 0.07657 0.09040 0.10390 0.13601 Eigenvalues --- 0.13689 0.13926 0.16366 0.32399 0.35362 Eigenvalues --- 0.37315 0.38919 0.38995 0.39735 0.39803 Eigenvalues --- 0.39911 0.40336 0.40397 0.40514 0.43907 Eigenvalues --- 0.48417 0.54246 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A26 1 0.56454 -0.45942 -0.16596 -0.15318 -0.15107 R14 R2 R7 R3 D10 1 -0.13723 0.13638 -0.13589 -0.13543 -0.13451 RFO step: Lambda0=1.796066788D-08 Lambda=-3.68163749D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00229777 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 -0.00004 -0.00004 2.03302 R2 2.62525 -0.00002 0.00000 0.00030 0.00030 2.62555 R3 2.62535 -0.00001 0.00000 0.00009 0.00009 2.62543 R4 2.03346 -0.00005 0.00000 -0.00022 -0.00022 2.03324 R5 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 R6 3.81808 0.00007 0.00000 -0.00125 -0.00125 3.81682 R7 4.52205 -0.00001 0.00000 -0.00430 -0.00430 4.51775 R8 4.81236 -0.00003 0.00000 -0.00474 -0.00474 4.80762 R9 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02997 R10 2.03334 -0.00001 0.00000 0.00002 0.00002 2.03336 R11 3.81736 0.00003 0.00000 -0.00097 -0.00097 3.81639 R12 2.03302 0.00001 0.00000 0.00010 0.00010 2.03312 R13 2.62541 -0.00001 0.00000 0.00008 0.00008 2.62549 R14 2.62562 -0.00005 0.00000 -0.00036 -0.00036 2.62526 R15 2.03331 0.00000 0.00000 0.00011 0.00011 2.03343 R16 2.03010 0.00001 0.00000 -0.00005 -0.00005 2.03005 R17 2.03001 0.00000 0.00000 0.00003 0.00003 2.03004 R18 2.03333 0.00001 0.00000 0.00006 0.00006 2.03339 A1 2.06310 0.00002 0.00000 -0.00016 -0.00016 2.06294 A2 2.06301 0.00003 0.00000 0.00001 0.00001 2.06302 A3 2.10293 -0.00007 0.00000 -0.00058 -0.00058 2.10234 A4 2.07790 -0.00006 0.00000 -0.00149 -0.00148 2.07642 A5 2.07440 0.00003 0.00000 0.00029 0.00029 2.07469 A6 1.77704 0.00004 0.00000 0.00141 0.00141 1.77844 A7 1.57914 0.00004 0.00000 0.00090 0.00090 1.58005 A8 1.98612 0.00003 0.00000 0.00058 0.00058 1.98671 A9 1.75525 0.00002 0.00000 0.00020 0.00020 1.75545 A10 1.68359 -0.00004 0.00000 -0.00049 -0.00049 1.68310 A11 2.14120 -0.00004 0.00000 0.00005 0.00005 2.14125 A12 2.07455 -0.00001 0.00000 0.00021 0.00021 2.07476 A13 2.07755 -0.00002 0.00000 -0.00138 -0.00138 2.07617 A14 1.77656 0.00007 0.00000 0.00243 0.00243 1.77899 A15 1.98625 0.00003 0.00000 0.00042 0.00042 1.98666 A16 1.68371 -0.00004 0.00000 -0.00041 -0.00041 1.68331 A17 1.75579 -0.00002 0.00000 -0.00073 -0.00072 1.75507 A18 2.06324 -0.00003 0.00000 -0.00079 -0.00079 2.06245 A19 2.06271 0.00002 0.00000 0.00018 0.00019 2.06290 A20 2.10265 0.00001 0.00000 0.00080 0.00080 2.10344 A21 1.77789 -0.00001 0.00000 -0.00086 -0.00086 1.77702 A22 1.75557 -0.00001 0.00000 -0.00042 -0.00042 1.75515 A23 2.07717 -0.00001 0.00000 -0.00026 -0.00027 2.07690 A24 2.07379 0.00007 0.00000 0.00242 0.00242 2.07621 A25 1.98664 -0.00002 0.00000 -0.00040 -0.00040 1.98624 A26 1.27373 0.00005 0.00000 0.00168 0.00168 1.27541 A27 1.77713 0.00001 0.00000 0.00077 0.00077 1.77789 A28 1.68349 -0.00001 0.00000 -0.00004 -0.00004 1.68346 A29 1.75589 -0.00002 0.00000 -0.00110 -0.00110 1.75480 A30 2.07458 -0.00001 0.00000 0.00040 0.00040 2.07499 A31 2.07679 0.00004 0.00000 0.00014 0.00014 2.07693 A32 1.98674 -0.00002 0.00000 -0.00038 -0.00038 1.98636 D1 -0.31560 -0.00002 0.00000 -0.00113 -0.00113 -0.31673 D2 -2.87112 -0.00001 0.00000 -0.00019 -0.00019 -2.87132 D3 1.59213 0.00000 0.00000 -0.00058 -0.00058 1.59155 D4 1.17108 0.00000 0.00000 -0.00103 -0.00103 1.17006 D5 -3.10352 0.00002 0.00000 0.00117 0.00117 -3.10235 D6 0.62415 0.00003 0.00000 0.00211 0.00211 0.62626 D7 -1.19579 0.00005 0.00000 0.00172 0.00172 -1.19407 D8 -1.61683 0.00004 0.00000 0.00127 0.00127 -1.61556 D9 2.87281 -0.00002 0.00000 -0.00331 -0.00331 2.86949 D10 0.31739 -0.00002 0.00000 -0.00207 -0.00207 0.31532 D11 -1.59054 -0.00003 0.00000 -0.00222 -0.00222 -1.59276 D12 -0.62244 -0.00007 0.00000 -0.00565 -0.00565 -0.62809 D13 3.10532 -0.00006 0.00000 -0.00441 -0.00441 3.10092 D14 1.19740 -0.00007 0.00000 -0.00456 -0.00456 1.19284 D15 0.95863 0.00005 0.00000 0.00207 0.00207 0.96070 D16 3.10397 0.00003 0.00000 0.00132 0.00132 3.10528 D17 3.10434 0.00000 0.00000 0.00104 0.00104 3.10538 D18 -1.03351 -0.00002 0.00000 0.00028 0.00028 -1.03323 D19 -1.15889 0.00002 0.00000 0.00156 0.00156 -1.15733 D20 0.98645 0.00000 0.00000 0.00080 0.00080 0.98725 D21 -0.80650 0.00003 0.00000 0.00016 0.00016 -0.80634 D22 -0.96190 0.00003 0.00000 0.00381 0.00381 -0.95810 D23 1.15580 0.00001 0.00000 0.00442 0.00442 1.16022 D24 -3.10668 -0.00001 0.00000 0.00378 0.00378 -3.10289 D25 1.15569 0.00002 0.00000 0.00453 0.00453 1.16022 D26 -3.00980 0.00001 0.00000 0.00514 0.00514 -3.00466 D27 -0.98909 -0.00002 0.00000 0.00450 0.00450 -0.98458 D28 -3.10726 0.00003 0.00000 0.00470 0.00470 -3.10256 D29 -0.98956 0.00002 0.00000 0.00531 0.00531 -0.98425 D30 1.03115 -0.00001 0.00000 0.00467 0.00467 1.03582 D31 1.59188 0.00000 0.00000 0.00001 0.00001 1.59189 D32 -0.31650 0.00002 0.00000 0.00120 0.00120 -0.31529 D33 -2.87067 -0.00003 0.00000 -0.00188 -0.00188 -2.87255 D34 -1.19460 0.00001 0.00000 -0.00063 -0.00063 -1.19523 D35 -3.10297 0.00003 0.00000 0.00056 0.00056 -3.10241 D36 0.62604 -0.00003 0.00000 -0.00252 -0.00252 0.62352 D37 -1.59053 -0.00003 0.00000 -0.00232 -0.00232 -1.59285 D38 2.87272 -0.00002 0.00000 -0.00290 -0.00290 2.86982 D39 0.31758 -0.00003 0.00000 -0.00309 -0.00309 0.31449 D40 1.19605 -0.00004 0.00000 -0.00188 -0.00188 1.19417 D41 -0.62389 -0.00004 0.00000 -0.00246 -0.00246 -0.62635 D42 3.10416 -0.00004 0.00000 -0.00264 -0.00264 3.10151 D43 -2.24507 0.00005 0.00000 0.00150 0.00150 -2.24356 D44 1.45492 -0.00001 0.00000 -0.00141 -0.00141 1.45351 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006948 0.001800 NO RMS Displacement 0.002297 0.001200 NO Predicted change in Energy=-1.831549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718296 0.597498 -2.166900 2 1 0 -1.544071 1.653761 -2.060334 3 6 0 -0.646344 -0.212220 -2.521370 4 1 0 0.225981 0.240232 -2.959537 5 1 0 -0.842687 -1.207605 -2.874362 6 6 0 -2.840941 0.052348 -1.556416 7 1 0 -3.168908 -0.926587 -1.853166 8 1 0 -3.641066 0.706881 -1.257785 9 6 0 -1.040596 -1.297648 -0.107774 10 1 0 -1.213725 -2.354048 -0.215346 11 6 0 0.082597 -0.751738 -0.716636 12 1 0 0.883802 -1.405204 -1.014840 13 1 0 0.409282 0.228338 -0.422092 14 6 0 -2.113221 -0.489581 0.247829 15 1 0 -1.918112 0.505261 0.603132 16 1 0 -2.986030 -0.943241 0.683972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.389379 2.121403 0.000000 4 H 2.129818 2.437152 1.075943 0.000000 5 H 2.127343 3.056467 1.074219 1.801538 0.000000 6 C 1.389320 2.121398 2.411926 3.377878 2.705084 7 H 2.127331 3.056339 2.705577 3.756433 2.555995 8 H 2.129672 2.436813 3.377833 4.250621 3.756262 9 C 2.879384 3.574464 2.675637 3.478770 2.775119 10 H 3.574182 4.424436 3.197983 4.041488 2.919309 11 C 2.677110 3.199687 2.019777 2.456658 2.391599 12 H 3.479794 4.042881 2.456458 2.630976 2.545119 13 H 2.776188 2.920831 2.390691 2.544084 3.105316 14 C 2.677428 3.200853 3.145968 4.036296 3.446431 15 H 2.778761 2.924553 3.448867 4.166532 4.022862 16 H 3.479726 4.044117 4.035187 4.999278 4.162397 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.076009 1.801564 0.000000 9 C 2.676246 2.777371 3.478952 0.000000 10 H 3.199537 2.922813 4.043260 1.075883 0.000000 11 C 3.146245 3.448849 4.035602 1.389350 2.121117 12 H 4.036269 4.166091 4.999436 2.130175 2.437029 13 H 3.446971 4.023092 4.163257 2.128280 3.057059 14 C 2.019545 2.391574 2.456157 1.389227 2.121288 15 H 2.391734 3.106136 2.544059 2.127418 3.056422 16 H 2.455929 2.543775 2.631045 2.130065 2.437255 11 12 13 14 15 11 C 0.000000 12 H 1.076045 0.000000 13 H 1.074258 1.801383 0.000000 14 C 2.412579 3.378586 2.706884 0.000000 15 H 2.706413 3.757450 2.558229 1.074253 0.000000 16 H 3.378586 4.251466 3.758206 1.076022 1.801428 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 1.413150 0.001574 -0.277215 2 1 0 1.805581 0.002594 -1.278913 3 6 0 0.975012 1.206786 0.257456 4 1 0 1.298471 2.126793 -0.197094 5 1 0 0.819790 1.277786 1.318027 6 6 0 0.977720 -1.205139 0.256130 7 1 0 0.824278 -1.278205 1.316816 8 1 0 1.302314 -2.123825 -0.200431 9 6 0 -1.412335 -0.001194 0.277299 10 1 0 -1.804344 -0.000798 1.279224 11 6 0 -0.978004 1.205285 -0.257546 12 1 0 -1.302729 2.124666 0.197607 13 1 0 -0.821815 1.277946 -1.317902 14 6 0 -0.975746 -1.207292 -0.256243 15 1 0 -0.822306 -1.280283 -1.316972 16 1 0 -1.298026 -2.126797 0.200343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911233 4.0347919 2.4720352 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 231.7733445595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000205 -0.000923 Ang= -0.11 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) = -231.619321309 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194095 -0.000234531 0.000211472 2 1 0.000000473 0.000008866 -0.000005128 3 6 -0.000077530 0.000145909 -0.000217250 4 1 0.000076972 -0.000043701 -0.000031822 5 1 0.000006239 0.000000459 -0.000031504 6 6 -0.000167258 0.000153588 -0.000038118 7 1 -0.000001191 -0.000023446 0.000016492 8 1 -0.000073908 -0.000059910 -0.000017294 9 6 0.000212327 0.000037441 0.000022166 10 1 -0.000002479 0.000027165 0.000006256 11 6 -0.000047822 -0.000026195 -0.000107570 12 1 -0.000023760 0.000011141 0.000025642 13 1 -0.000063299 -0.000069605 0.000177418 14 6 -0.000097966 0.000077430 -0.000026660 15 1 0.000026202 -0.000003995 -0.000021865 16 1 0.000038906 -0.000000618 0.000037764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234531 RMS 0.000092362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152425 RMS 0.000046995 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05167 0.00295 0.00985 0.01301 0.01569 Eigenvalues --- 0.01596 0.01778 0.02529 0.02797 0.02905 Eigenvalues --- 0.03337 0.03589 0.03921 0.04550 0.05208 Eigenvalues --- 0.05956 0.06026 0.06295 0.06765 0.06934 Eigenvalues --- 0.07323 0.07686 0.09021 0.10408 0.13645 Eigenvalues --- 0.13742 0.13932 0.16477 0.32463 0.35368 Eigenvalues --- 0.37318 0.38919 0.38996 0.39735 0.39803 Eigenvalues --- 0.39911 0.40336 0.40399 0.40513 0.43920 Eigenvalues --- 0.48423 0.54242 Eigenvectors required to have negative eigenvalues: R11 R6 D43 D5 A26 1 0.56532 -0.45853 -0.16913 -0.15474 -0.15390 R14 R2 R3 R13 D10 1 -0.13662 0.13590 -0.13527 0.13353 -0.13127 RFO step: Lambda0=2.792813695D-08 Lambda=-2.41896833D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078165 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00007 0.00007 2.03309 R2 2.62555 -0.00003 0.00000 -0.00023 -0.00023 2.62532 R3 2.62543 0.00010 0.00000 -0.00003 -0.00003 2.62541 R4 2.03324 0.00003 0.00000 0.00012 0.00012 2.03336 R5 2.02998 0.00001 0.00000 0.00006 0.00006 2.03004 R6 3.81682 0.00001 0.00000 0.00065 0.00064 3.81747 R7 4.51775 0.00002 0.00000 0.00282 0.00282 4.52057 R8 4.80762 0.00006 0.00000 0.00302 0.00302 4.81064 R9 2.02997 0.00002 0.00000 0.00007 0.00007 2.03004 R10 2.03336 0.00001 0.00000 0.00000 0.00000 2.03336 R11 3.81639 0.00002 0.00000 0.00133 0.00133 3.81772 R12 2.03312 -0.00003 0.00000 -0.00006 -0.00006 2.03306 R13 2.62549 -0.00014 0.00000 -0.00016 -0.00016 2.62533 R14 2.62526 0.00009 0.00000 0.00018 0.00018 2.62544 R15 2.03343 -0.00003 0.00000 -0.00011 -0.00011 2.03332 R16 2.03005 -0.00007 0.00000 -0.00008 -0.00008 2.02997 R17 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R18 2.03339 -0.00002 0.00000 -0.00004 -0.00004 2.03334 A1 2.06294 -0.00006 0.00000 -0.00020 -0.00020 2.06274 A2 2.06302 -0.00008 0.00000 -0.00036 -0.00036 2.06266 A3 2.10234 0.00015 0.00000 0.00108 0.00108 2.10343 A4 2.07642 0.00007 0.00000 0.00073 0.00073 2.07714 A5 2.07469 -0.00002 0.00000 0.00013 0.00013 2.07481 A6 1.77844 -0.00007 0.00000 -0.00108 -0.00107 1.77737 A7 1.58005 -0.00007 0.00000 -0.00098 -0.00098 1.57907 A8 1.98671 -0.00002 0.00000 -0.00024 -0.00024 1.98647 A9 1.75545 -0.00002 0.00000 -0.00030 -0.00030 1.75515 A10 1.68310 0.00004 0.00000 0.00029 0.00029 1.68339 A11 2.14125 0.00003 0.00000 -0.00008 -0.00008 2.14117 A12 2.07476 -0.00001 0.00000 0.00030 0.00030 2.07506 A13 2.07617 0.00008 0.00000 0.00069 0.00069 2.07686 A14 1.77899 -0.00014 0.00000 -0.00139 -0.00139 1.77760 A15 1.98666 -0.00004 0.00000 -0.00025 -0.00025 1.98641 A16 1.68331 0.00006 0.00000 -0.00007 -0.00007 1.68324 A17 1.75507 0.00003 0.00000 0.00016 0.00016 1.75523 A18 2.06245 0.00003 0.00000 0.00034 0.00034 2.06279 A19 2.06290 -0.00001 0.00000 -0.00015 -0.00015 2.06275 A20 2.10344 -0.00002 0.00000 -0.00024 -0.00024 2.10320 A21 1.77702 0.00006 0.00000 0.00068 0.00068 1.77771 A22 1.75515 0.00000 0.00000 0.00019 0.00019 1.75534 A23 2.07690 0.00002 0.00000 0.00017 0.00017 2.07708 A24 2.07621 -0.00012 0.00000 -0.00168 -0.00168 2.07452 A25 1.98624 0.00004 0.00000 0.00027 0.00027 1.98651 A26 1.27541 -0.00003 0.00000 -0.00128 -0.00128 1.27413 A27 1.77789 0.00004 0.00000 0.00006 0.00006 1.77796 A28 1.68346 0.00000 0.00000 -0.00026 -0.00026 1.68320 A29 1.75480 0.00000 0.00000 0.00060 0.00060 1.75540 A30 2.07499 -0.00003 0.00000 -0.00015 -0.00015 2.07484 A31 2.07693 -0.00001 0.00000 -0.00020 -0.00020 2.07674 A32 1.98636 0.00001 0.00000 0.00013 0.00013 1.98649 D1 -0.31673 0.00005 0.00000 0.00114 0.00114 -0.31559 D2 -2.87132 0.00000 0.00000 0.00008 0.00009 -2.87123 D3 1.59155 0.00000 0.00000 0.00037 0.00037 1.59191 D4 1.17006 0.00003 0.00000 0.00082 0.00082 1.17088 D5 -3.10235 0.00002 0.00000 -0.00041 -0.00041 -3.10276 D6 0.62626 -0.00003 0.00000 -0.00146 -0.00146 0.62479 D7 -1.19407 -0.00003 0.00000 -0.00118 -0.00118 -1.19525 D8 -1.61556 0.00000 0.00000 -0.00073 -0.00073 -1.61629 D9 2.86949 0.00004 0.00000 0.00105 0.00105 2.87054 D10 0.31532 0.00000 0.00000 -0.00022 -0.00022 0.31510 D11 -1.59276 0.00002 0.00000 0.00021 0.00021 -1.59254 D12 -0.62809 0.00007 0.00000 0.00263 0.00263 -0.62546 D13 3.10092 0.00004 0.00000 0.00136 0.00136 3.10227 D14 1.19284 0.00006 0.00000 0.00179 0.00179 1.19463 D15 0.96070 -0.00007 0.00000 -0.00073 -0.00073 0.95997 D16 3.10528 -0.00002 0.00000 -0.00023 -0.00023 3.10505 D17 3.10538 -0.00003 0.00000 -0.00044 -0.00044 3.10494 D18 -1.03323 0.00001 0.00000 0.00006 0.00006 -1.03316 D19 -1.15733 -0.00004 0.00000 -0.00068 -0.00068 -1.15801 D20 0.98725 0.00000 0.00000 -0.00017 -0.00017 0.98708 D21 -0.80634 -0.00005 0.00000 -0.00032 -0.00032 -0.80666 D22 -0.95810 0.00003 0.00000 -0.00051 -0.00051 -0.95860 D23 1.16022 0.00002 0.00000 -0.00073 -0.00073 1.15949 D24 -3.10289 0.00003 0.00000 -0.00054 -0.00054 -3.10343 D25 1.16022 0.00001 0.00000 -0.00057 -0.00057 1.15964 D26 -3.00466 -0.00001 0.00000 -0.00080 -0.00080 -3.00545 D27 -0.98458 0.00000 0.00000 -0.00060 -0.00060 -0.98519 D28 -3.10256 -0.00001 0.00000 -0.00081 -0.00081 -3.10338 D29 -0.98425 -0.00003 0.00000 -0.00104 -0.00104 -0.98529 D30 1.03582 -0.00002 0.00000 -0.00085 -0.00085 1.03498 D31 1.59189 0.00003 0.00000 0.00018 0.00018 1.59207 D32 -0.31529 -0.00002 0.00000 -0.00057 -0.00057 -0.31587 D33 -2.87255 0.00006 0.00000 0.00161 0.00161 -2.87094 D34 -1.19523 0.00002 0.00000 0.00041 0.00041 -1.19482 D35 -3.10241 -0.00003 0.00000 -0.00035 -0.00035 -3.10276 D36 0.62352 0.00005 0.00000 0.00184 0.00184 0.62536 D37 -1.59285 0.00002 0.00000 0.00016 0.00016 -1.59269 D38 2.86982 0.00000 0.00000 0.00050 0.00050 2.87031 D39 0.31449 0.00004 0.00000 0.00086 0.00086 0.31535 D40 1.19417 0.00003 0.00000 0.00004 0.00004 1.19421 D41 -0.62635 0.00002 0.00000 0.00037 0.00037 -0.62598 D42 3.10151 0.00006 0.00000 0.00073 0.00073 3.10224 D43 -2.24356 -0.00007 0.00000 -0.00128 -0.00128 -2.24484 D44 1.45351 0.00000 0.00000 0.00078 0.00078 1.45429 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002782 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-1.195527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718122 0.597102 -2.166294 2 1 0 -1.543979 1.653359 -2.059139 3 6 0 -0.646240 -0.211903 -2.522130 4 1 0 0.226405 0.240631 -2.959727 5 1 0 -0.842371 -1.207124 -2.875800 6 6 0 -2.841497 0.052192 -1.556971 7 1 0 -3.169178 -0.926998 -1.853326 8 1 0 -3.641984 0.706363 -1.258514 9 6 0 -1.040502 -1.297658 -0.107645 10 1 0 -1.214030 -2.354008 -0.214716 11 6 0 0.082395 -0.751974 -0.717057 12 1 0 0.883719 -1.405301 -1.015024 13 1 0 0.408761 0.227593 -0.420620 14 6 0 -2.112953 -0.489168 0.247900 15 1 0 -1.917425 0.505898 0.602306 16 1 0 -2.985332 -0.942556 0.685128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389259 2.121202 0.000000 4 H 2.130210 2.437441 1.076006 0.000000 5 H 2.127339 3.056395 1.074251 1.801478 0.000000 6 C 1.389306 2.121193 2.412557 3.378647 2.705862 7 H 2.127533 3.056448 2.706266 3.757322 2.556942 8 H 2.130082 2.437094 3.378524 4.251526 3.756977 9 C 2.878771 3.573558 2.676574 3.479334 2.776713 10 H 3.573769 4.423771 3.199244 4.042536 2.921445 11 C 2.676221 3.198734 2.020118 2.456741 2.392180 12 H 3.479170 4.042189 2.456897 2.631164 2.545810 13 H 2.776247 2.920744 2.392180 2.545680 3.106711 14 C 2.676604 3.199466 3.146616 4.036593 3.447802 15 H 2.777263 2.922228 3.448660 4.165869 4.023358 16 H 3.479508 4.043176 4.036299 5.000016 4.164431 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.076009 1.801448 0.000000 9 C 2.676981 2.777779 3.479700 0.000000 10 H 3.200016 2.923013 4.043556 1.075850 0.000000 11 C 3.146631 3.448836 4.036201 1.389263 2.121221 12 H 4.036735 4.166234 5.000040 2.130153 2.437435 13 H 3.447642 4.023353 4.164111 2.127136 3.056225 14 C 2.020250 2.392165 2.456931 1.389324 2.121251 15 H 2.392120 3.106478 2.544983 2.127402 3.056363 16 H 2.457076 2.545150 2.632084 2.130012 2.437095 11 12 13 14 15 11 C 0.000000 12 H 1.075984 0.000000 13 H 1.074216 1.801456 0.000000 14 C 2.412418 3.378509 2.705496 0.000000 15 H 2.705964 3.756974 2.556360 1.074240 0.000000 16 H 3.378372 4.251378 3.756567 1.075999 1.801472 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 1.412254 0.000328 -0.277603 2 1 0 1.803968 0.000633 -1.279624 3 6 0 0.976725 1.206348 0.257067 4 1 0 1.300299 2.126107 -0.198051 5 1 0 0.822406 1.278011 1.317758 6 6 0 0.977260 -1.206209 0.256458 7 1 0 0.823500 -1.278930 1.317157 8 1 0 1.301053 -2.125419 -0.199620 9 6 0 -1.412484 -0.000014 0.277539 10 1 0 -1.804496 0.000218 1.279427 11 6 0 -0.976887 1.206040 -0.257009 12 1 0 -1.300903 2.125723 0.197895 13 1 0 -0.822613 1.277491 -1.317686 14 6 0 -0.976809 -1.206379 -0.256400 15 1 0 -0.822986 -1.278869 -1.317096 16 1 0 -1.300590 -2.125654 0.199530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903521 4.0344730 2.4717821 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 231.7635190475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000120 0.000422 Ang= 0.05 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) = -231.619322366 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 -0.000054036 0.000037692 -0.000040268 2 1 0.000004158 -0.000008550 0.000000503 3 6 0.000000953 -0.000013541 0.000021201 4 1 -0.000018926 0.000007392 -0.000002418 5 1 -0.000004339 0.000006133 0.000002850 6 6 0.000031110 0.000009015 0.000004212 7 1 0.000031415 0.000000694 -0.000008518 8 1 0.000001540 -0.000008928 -0.000009261 9 6 -0.000055696 -0.000013661 -0.000016793 10 1 -0.000002830 -0.000002209 -0.000004835 11 6 0.000012680 -0.000011262 0.000045833 12 1 0.000005380 -0.000005768 -0.000002185 13 1 0.000018787 0.000024706 -0.000017008 14 6 0.000035033 -0.000047067 0.000036686 15 1 0.000004804 0.000006003 -0.000015214 16 1 -0.000010035 0.000019350 0.000005215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055696 RMS 0.000021583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038402 RMS 0.000011781 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05204 0.00458 0.00859 0.01298 0.01556 Eigenvalues --- 0.01606 0.01792 0.02717 0.02804 0.02924 Eigenvalues --- 0.03331 0.03655 0.03923 0.04554 0.05221 Eigenvalues --- 0.05971 0.06035 0.06361 0.06769 0.07202 Eigenvalues --- 0.07320 0.07753 0.09011 0.10470 0.13669 Eigenvalues --- 0.13897 0.14030 0.16853 0.32776 0.35372 Eigenvalues --- 0.37329 0.38919 0.38998 0.39736 0.39803 Eigenvalues --- 0.39912 0.40340 0.40406 0.40516 0.44000 Eigenvalues --- 0.48444 0.54318 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A26 D5 1 0.56460 -0.45793 -0.17306 -0.15880 -0.15593 R14 R3 R2 R13 D10 1 -0.13656 -0.13578 0.13576 0.13423 -0.13027 RFO step: Lambda0=2.370217387D-09 Lambda=-3.33844713D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078922 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00005 -0.00005 2.03304 R2 2.62532 -0.00001 0.00000 0.00005 0.00005 2.62536 R3 2.62541 -0.00004 0.00000 -0.00010 -0.00010 2.62531 R4 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R5 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R6 3.81747 0.00002 0.00000 0.00090 0.00090 3.81837 R7 4.52057 0.00001 0.00000 0.00089 0.00089 4.52146 R8 4.81064 0.00000 0.00000 0.00108 0.00108 4.81172 R9 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R10 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R11 3.81772 0.00002 0.00000 0.00046 0.00046 3.81818 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R13 2.62533 0.00002 0.00000 0.00007 0.00007 2.62540 R14 2.62544 -0.00003 0.00000 -0.00012 -0.00012 2.62532 R15 2.03332 0.00001 0.00000 0.00003 0.00003 2.03334 R16 2.02997 0.00002 0.00000 0.00011 0.00011 2.03009 R17 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 A1 2.06274 0.00001 0.00000 0.00023 0.00023 2.06297 A2 2.06266 0.00002 0.00000 0.00037 0.00037 2.06302 A3 2.10343 -0.00003 0.00000 -0.00057 -0.00057 2.10285 A4 2.07714 -0.00001 0.00000 -0.00006 -0.00006 2.07708 A5 2.07481 0.00000 0.00000 -0.00012 -0.00012 2.07470 A6 1.77737 0.00002 0.00000 0.00027 0.00027 1.77763 A7 1.57907 0.00002 0.00000 0.00056 0.00056 1.57963 A8 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A9 1.75515 0.00001 0.00000 0.00034 0.00034 1.75549 A10 1.68339 -0.00001 0.00000 -0.00037 -0.00037 1.68302 A11 2.14117 0.00000 0.00000 -0.00048 -0.00048 2.14069 A12 2.07506 -0.00001 0.00000 -0.00050 -0.00050 2.07456 A13 2.07686 -0.00001 0.00000 0.00036 0.00036 2.07722 A14 1.77760 0.00003 0.00000 0.00000 0.00000 1.77760 A15 1.98641 0.00001 0.00000 0.00015 0.00015 1.98656 A16 1.68324 -0.00002 0.00000 -0.00003 -0.00003 1.68321 A17 1.75523 0.00000 0.00000 0.00002 0.00002 1.75525 A18 2.06279 0.00000 0.00000 0.00006 0.00006 2.06285 A19 2.06275 0.00000 0.00000 0.00012 0.00012 2.06287 A20 2.10320 0.00000 0.00000 -0.00015 -0.00015 2.10305 A21 1.77771 -0.00001 0.00000 -0.00015 -0.00015 1.77756 A22 1.75534 0.00000 0.00000 -0.00006 -0.00006 1.75529 A23 2.07708 -0.00001 0.00000 -0.00004 -0.00004 2.07704 A24 2.07452 0.00002 0.00000 0.00022 0.00023 2.07475 A25 1.98651 -0.00001 0.00000 -0.00008 -0.00008 1.98644 A26 1.27413 0.00001 0.00000 0.00017 0.00017 1.27430 A27 1.77796 -0.00001 0.00000 -0.00053 -0.00053 1.77742 A28 1.68320 -0.00001 0.00000 0.00004 0.00004 1.68324 A29 1.75540 0.00001 0.00000 -0.00023 -0.00023 1.75518 A30 2.07484 0.00001 0.00000 -0.00014 -0.00014 2.07470 A31 2.07674 0.00000 0.00000 0.00052 0.00052 2.07726 A32 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 -0.31559 -0.00001 0.00000 -0.00012 -0.00012 -0.31572 D2 -2.87123 0.00000 0.00000 0.00012 0.00012 -2.87111 D3 1.59191 0.00000 0.00000 0.00044 0.00044 1.59235 D4 1.17088 0.00000 0.00000 0.00036 0.00036 1.17124 D5 -3.10276 0.00000 0.00000 -0.00027 -0.00027 -3.10302 D6 0.62479 0.00001 0.00000 -0.00003 -0.00003 0.62477 D7 -1.19525 0.00001 0.00000 0.00029 0.00029 -1.19496 D8 -1.61629 0.00000 0.00000 0.00022 0.00022 -1.61607 D9 2.87054 0.00000 0.00000 0.00073 0.00073 2.87127 D10 0.31510 0.00001 0.00000 0.00067 0.00067 0.31577 D11 -1.59254 0.00000 0.00000 0.00051 0.00051 -1.59203 D12 -0.62546 -0.00001 0.00000 0.00085 0.00085 -0.62462 D13 3.10227 0.00000 0.00000 0.00079 0.00079 3.10307 D14 1.19463 -0.00001 0.00000 0.00063 0.00063 1.19526 D15 0.95997 0.00001 0.00000 -0.00051 -0.00051 0.95946 D16 3.10505 0.00000 0.00000 -0.00063 -0.00063 3.10443 D17 3.10494 0.00001 0.00000 -0.00036 -0.00036 3.10458 D18 -1.03316 0.00000 0.00000 -0.00047 -0.00047 -1.03363 D19 -1.15801 0.00001 0.00000 -0.00034 -0.00034 -1.15834 D20 0.98708 0.00000 0.00000 -0.00045 -0.00045 0.98663 D21 -0.80666 0.00001 0.00000 0.00048 0.00048 -0.80618 D22 -0.95860 -0.00001 0.00000 -0.00147 -0.00147 -0.96007 D23 1.15949 -0.00001 0.00000 -0.00175 -0.00175 1.15774 D24 -3.10343 -0.00001 0.00000 -0.00176 -0.00176 -3.10519 D25 1.15964 -0.00002 0.00000 -0.00201 -0.00201 1.15763 D26 -3.00545 -0.00001 0.00000 -0.00228 -0.00228 -3.00774 D27 -0.98519 -0.00002 0.00000 -0.00230 -0.00230 -0.98749 D28 -3.10338 -0.00001 0.00000 -0.00186 -0.00186 -3.10524 D29 -0.98529 -0.00001 0.00000 -0.00214 -0.00214 -0.98743 D30 1.03498 -0.00001 0.00000 -0.00215 -0.00215 1.03282 D31 1.59207 0.00000 0.00000 -0.00002 -0.00002 1.59205 D32 -0.31587 0.00000 0.00000 0.00017 0.00017 -0.31570 D33 -2.87094 -0.00001 0.00000 -0.00001 -0.00001 -2.87095 D34 -1.19482 0.00000 0.00000 -0.00015 -0.00015 -1.19496 D35 -3.10276 0.00000 0.00000 0.00004 0.00004 -3.10272 D36 0.62536 -0.00001 0.00000 -0.00014 -0.00014 0.62522 D37 -1.59269 -0.00001 0.00000 0.00089 0.00089 -1.59180 D38 2.87031 0.00001 0.00000 0.00122 0.00122 2.87153 D39 0.31535 -0.00001 0.00000 0.00048 0.00048 0.31583 D40 1.19421 -0.00001 0.00000 0.00101 0.00101 1.19522 D41 -0.62598 0.00001 0.00000 0.00134 0.00134 -0.62464 D42 3.10224 -0.00001 0.00000 0.00060 0.00060 3.10284 D43 -2.24484 0.00002 0.00000 0.00038 0.00038 -2.24446 D44 1.45429 0.00000 0.00000 0.00021 0.00021 1.45450 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003062 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-1.657273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718349 0.597520 -2.166237 2 1 0 -1.544590 1.653804 -2.059019 3 6 0 -0.646336 -0.211352 -2.522077 4 1 0 0.226159 0.241342 -2.959756 5 1 0 -0.842458 -1.206524 -2.875839 6 6 0 -2.841350 0.051726 -1.557137 7 1 0 -3.167558 -0.927901 -1.853625 8 1 0 -3.642740 0.704896 -1.258992 9 6 0 -1.040832 -1.297819 -0.107634 10 1 0 -1.214936 -2.354040 -0.215068 11 6 0 0.082390 -0.752448 -0.716813 12 1 0 0.883327 -1.406121 -1.015121 13 1 0 0.409422 0.226891 -0.420148 14 6 0 -2.112686 -0.488777 0.248213 15 1 0 -1.916396 0.506426 0.601838 16 1 0 -2.985401 -0.941174 0.685788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389283 2.121341 0.000000 4 H 2.130176 2.437607 1.075984 0.000000 5 H 2.127274 3.056413 1.074234 1.801472 0.000000 6 C 1.389253 2.121350 2.412137 3.378299 2.705131 7 H 2.127167 3.056373 2.704964 3.756058 2.555120 8 H 2.130235 2.437766 3.378362 4.251571 3.756235 9 C 2.879095 3.574039 2.676858 3.479782 2.776805 10 H 3.573820 4.423984 3.199485 4.043028 2.921512 11 C 2.676922 3.199786 2.020595 2.457454 2.392264 12 H 3.479708 4.043222 2.457287 2.632035 2.545672 13 H 2.777338 2.922352 2.392653 2.546253 3.106816 14 C 2.676773 3.199485 3.146689 4.036624 3.447948 15 H 2.776646 2.921451 3.447768 4.164825 4.022659 16 H 3.479519 4.042749 4.036616 5.000246 4.165070 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075987 1.801503 0.000000 9 C 2.676601 2.776380 3.479428 0.000000 10 H 3.199075 2.920868 4.042412 1.075852 0.000000 11 C 3.146601 3.447504 4.036633 1.389300 2.121297 12 H 4.036374 4.164307 5.000115 2.130176 2.437487 13 H 3.448325 4.022833 4.165593 2.127356 3.056437 14 C 2.020491 2.392344 2.457150 1.389261 2.121271 15 H 2.392377 3.106766 2.546044 2.127267 3.056411 16 H 2.457095 2.545973 2.631314 2.130273 2.437679 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074275 1.801474 0.000000 14 C 2.412293 3.378406 2.705534 0.000000 15 H 2.705319 3.756440 2.555783 1.074248 0.000000 16 H 3.378498 4.251626 3.756634 1.075996 1.801490 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 1.412513 -0.000526 -0.277853 2 1 0 1.804322 -0.000767 -1.279806 3 6 0 0.977544 1.205791 0.256665 4 1 0 1.301727 2.125287 -0.198501 5 1 0 0.823334 1.277557 1.317348 6 6 0 0.976598 -1.206345 0.256937 7 1 0 0.822237 -1.277563 1.317637 8 1 0 1.300008 -2.126284 -0.197889 9 6 0 -1.412457 0.000377 0.277782 10 1 0 -1.803957 0.000384 1.279873 11 6 0 -0.976756 1.206476 -0.256675 12 1 0 -1.300152 2.126123 0.198782 13 1 0 -0.822928 1.278404 -1.317444 14 6 0 -0.977456 -1.205816 -0.256931 15 1 0 -0.823169 -1.277379 -1.317631 16 1 0 -1.301341 -2.125503 0.198088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909290 4.0334730 2.4717402 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 231.7595880785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000014 0.000224 Ang= -0.03 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) = -231.619322424 A.U. after 8 cycles NFock= 8 Conv=0.90D-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 0.000008803 -0.000051762 -0.000011055 2 1 -0.000001909 0.000003097 0.000000556 3 6 0.000011424 0.000028846 0.000015029 4 1 0.000014722 -0.000001644 0.000012078 5 1 -0.000001036 -0.000000331 -0.000005795 6 6 -0.000014872 0.000023968 0.000009016 7 1 -0.000013867 0.000001312 0.000007336 8 1 0.000001427 0.000005042 0.000002407 9 6 0.000020082 0.000025892 -0.000005810 10 1 0.000002860 0.000001677 0.000007680 11 6 0.000001972 -0.000009769 0.000011181 12 1 -0.000005719 0.000001669 -0.000005480 13 1 -0.000022206 -0.000013381 -0.000022163 14 6 -0.000009071 0.000001558 -0.000013820 15 1 -0.000003170 -0.000006353 0.000001629 16 1 0.000010558 -0.000009822 -0.000002790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051762 RMS 0.000013551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025380 RMS 0.000007082 Search for a saddle point. Step number 9 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 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05240 0.00587 0.01042 0.01276 0.01514 Eigenvalues --- 0.01572 0.01787 0.02731 0.02803 0.02908 Eigenvalues --- 0.03346 0.03652 0.03929 0.04563 0.05223 Eigenvalues --- 0.05973 0.06035 0.06371 0.06771 0.07221 Eigenvalues --- 0.07301 0.07776 0.08842 0.10478 0.13671 Eigenvalues --- 0.13902 0.14074 0.16965 0.32898 0.35372 Eigenvalues --- 0.37333 0.38919 0.38999 0.39736 0.39803 Eigenvalues --- 0.39912 0.40340 0.40408 0.40516 0.44019 Eigenvalues --- 0.48453 0.54306 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A26 D5 1 0.56462 -0.45818 -0.17464 -0.15998 -0.15449 R14 R3 R2 R13 D10 1 -0.13675 -0.13601 0.13549 0.13432 -0.13135 RFO step: Lambda0=7.160798898D-10 Lambda=-1.06908863D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030121 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R2 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62533 R3 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R4 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81837 0.00000 0.00000 -0.00033 -0.00033 3.81804 R7 4.52146 -0.00001 0.00000 -0.00079 -0.00079 4.52067 R8 4.81172 -0.00001 0.00000 -0.00107 -0.00107 4.81066 R9 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 3.81818 0.00000 0.00000 -0.00005 -0.00005 3.81813 R12 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R14 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03001 R17 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06297 -0.00001 0.00000 -0.00011 -0.00011 2.06285 A2 2.06302 -0.00002 0.00000 -0.00018 -0.00018 2.06285 A3 2.10285 0.00003 0.00000 0.00027 0.00027 2.10312 A4 2.07708 0.00001 0.00000 0.00001 0.00001 2.07710 A5 2.07470 0.00000 0.00000 0.00001 0.00001 2.07471 A6 1.77763 -0.00001 0.00000 -0.00002 -0.00002 1.77761 A7 1.57963 -0.00001 0.00000 -0.00013 -0.00013 1.57950 A8 1.98651 0.00000 0.00000 0.00000 0.00000 1.98652 A9 1.75549 0.00000 0.00000 -0.00020 -0.00020 1.75529 A10 1.68302 0.00000 0.00000 0.00017 0.00017 1.68318 A11 2.14069 0.00000 0.00000 0.00026 0.00026 2.14095 A12 2.07456 0.00000 0.00000 0.00019 0.00019 2.07476 A13 2.07722 0.00001 0.00000 -0.00014 -0.00014 2.07708 A14 1.77760 -0.00002 0.00000 0.00000 0.00000 1.77760 A15 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A16 1.68321 0.00000 0.00000 -0.00006 -0.00006 1.68315 A17 1.75525 0.00001 0.00000 0.00004 0.00004 1.75529 A18 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06284 A19 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A20 2.10305 0.00000 0.00000 0.00010 0.00010 2.10314 A21 1.77756 0.00001 0.00000 0.00005 0.00005 1.77762 A22 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A23 2.07704 0.00000 0.00000 0.00004 0.00004 2.07708 A24 2.07475 -0.00001 0.00000 -0.00002 -0.00002 2.07473 A25 1.98644 0.00001 0.00000 0.00010 0.00010 1.98654 A26 1.27430 0.00000 0.00000 0.00018 0.00018 1.27448 A27 1.77742 0.00001 0.00000 0.00019 0.00019 1.77761 A28 1.68324 0.00000 0.00000 -0.00009 -0.00009 1.68314 A29 1.75518 0.00000 0.00000 0.00013 0.00013 1.75531 A30 2.07470 -0.00001 0.00000 0.00006 0.00006 2.07475 A31 2.07726 0.00000 0.00000 -0.00020 -0.00020 2.07706 A32 1.98651 0.00000 0.00000 0.00001 0.00001 1.98652 D1 -0.31572 0.00000 0.00000 0.00014 0.00014 -0.31558 D2 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D3 1.59235 0.00000 0.00000 -0.00011 -0.00011 1.59224 D4 1.17124 0.00000 0.00000 -0.00015 -0.00015 1.17109 D5 -3.10302 0.00001 0.00000 0.00026 0.00026 -3.10277 D6 0.62477 0.00000 0.00000 0.00020 0.00020 0.62496 D7 -1.19496 0.00000 0.00000 0.00001 0.00001 -1.19495 D8 -1.61607 0.00000 0.00000 -0.00003 -0.00003 -1.61610 D9 2.87127 0.00000 0.00000 -0.00024 -0.00024 2.87103 D10 0.31577 0.00000 0.00000 -0.00024 -0.00024 0.31553 D11 -1.59203 0.00000 0.00000 -0.00024 -0.00024 -1.59227 D12 -0.62462 0.00000 0.00000 -0.00034 -0.00034 -0.62496 D13 3.10307 -0.00001 0.00000 -0.00035 -0.00035 3.10272 D14 1.19526 -0.00001 0.00000 -0.00034 -0.00034 1.19492 D15 0.95946 -0.00001 0.00000 0.00009 0.00009 0.95955 D16 3.10443 0.00000 0.00000 0.00015 0.00015 3.10458 D17 3.10458 0.00000 0.00000 0.00002 0.00002 3.10460 D18 -1.03363 0.00000 0.00000 0.00008 0.00008 -1.03355 D19 -1.15834 -0.00001 0.00000 0.00003 0.00003 -1.15831 D20 0.98663 0.00000 0.00000 0.00009 0.00009 0.98672 D21 -0.80618 -0.00001 0.00000 -0.00020 -0.00020 -0.80638 D22 -0.96007 0.00001 0.00000 0.00057 0.00057 -0.95950 D23 1.15774 0.00001 0.00000 0.00065 0.00065 1.15839 D24 -3.10519 0.00001 0.00000 0.00067 0.00067 -3.10452 D25 1.15763 0.00001 0.00000 0.00076 0.00076 1.15840 D26 -3.00774 0.00001 0.00000 0.00084 0.00084 -3.00689 D27 -0.98749 0.00001 0.00000 0.00086 0.00086 -0.98663 D28 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10453 D29 -0.98743 0.00000 0.00000 0.00079 0.00079 -0.98664 D30 1.03282 0.00001 0.00000 0.00081 0.00081 1.03363 D31 1.59205 0.00001 0.00000 0.00019 0.00019 1.59224 D32 -0.31570 0.00000 0.00000 0.00015 0.00015 -0.31556 D33 -2.87095 0.00000 0.00000 -0.00010 -0.00010 -2.87105 D34 -1.19496 0.00000 0.00000 0.00007 0.00007 -1.19490 D35 -3.10272 0.00000 0.00000 0.00002 0.00002 -3.10270 D36 0.62522 0.00000 0.00000 -0.00022 -0.00022 0.62500 D37 -1.59180 0.00000 0.00000 -0.00048 -0.00048 -1.59227 D38 2.87153 0.00000 0.00000 -0.00050 -0.00050 2.87103 D39 0.31583 0.00000 0.00000 -0.00027 -0.00027 0.31555 D40 1.19522 0.00000 0.00000 -0.00035 -0.00035 1.19487 D41 -0.62464 0.00000 0.00000 -0.00037 -0.00037 -0.62501 D42 3.10284 0.00001 0.00000 -0.00014 -0.00014 3.10269 D43 -2.24446 -0.00001 0.00000 -0.00001 -0.00001 -2.24447 D44 1.45450 -0.00001 0.00000 -0.00023 -0.00023 1.45428 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-5.309675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3927 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5463 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1993 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2026 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4846 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8713 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8509 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.506 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8188 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5821 -DE/DX = 0.0 ! ! A10 A(5,3,11) 96.4297 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.6525 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8637 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.0159 -DE/DX = 0.0 ! ! A14 A(1,6,14) 101.8487 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A16 A(7,6,14) 96.4406 -DE/DX = 0.0 ! ! A17 A(8,6,14) 100.5682 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1935 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4957 -DE/DX = 0.0 ! ! A21 A(3,11,9) 101.8467 -DE/DX = 0.0 ! ! A22 A(3,11,12) 100.5705 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0054 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A26 A(4,13,11) 73.0121 -DE/DX = 0.0 ! ! A27 A(6,14,9) 101.8388 -DE/DX = 0.0 ! ! A28 A(6,14,15) 96.4423 -DE/DX = 0.0 ! ! A29 A(6,14,16) 100.5642 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8714 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0181 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0892 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5026 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2351 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.1071 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7901 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7965 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.4659 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) -92.5939 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 164.5118 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 18.0923 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -91.2168 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -35.7879 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 177.7926 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) 68.4835 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) 54.9729 -DE/DX = 0.0 ! ! D16 D(1,3,11,12) 177.8707 -DE/DX = 0.0 ! ! D17 D(4,3,11,9) 177.8793 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) -59.2229 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.368 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5298 -DE/DX = 0.0 ! ! D21 D(11,4,13,3) -46.1907 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -55.0082 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3337 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.9145 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3275 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.3306 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5788 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.9172 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5753 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.1764 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2179 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0883 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4933 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4663 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7726 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8225 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2032 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5268 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0954 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4809 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.7891 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7795 -DE/DX = 0.0 ! ! D43 D(9,11,13,4) -128.5981 -DE/DX = 0.0 ! ! D44 D(12,11,13,4) 83.3368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718349 0.597520 -2.166237 2 1 0 -1.544590 1.653804 -2.059019 3 6 0 -0.646336 -0.211352 -2.522077 4 1 0 0.226159 0.241342 -2.959756 5 1 0 -0.842458 -1.206524 -2.875839 6 6 0 -2.841350 0.051726 -1.557137 7 1 0 -3.167558 -0.927901 -1.853625 8 1 0 -3.642740 0.704896 -1.258992 9 6 0 -1.040832 -1.297819 -0.107634 10 1 0 -1.214936 -2.354040 -0.215068 11 6 0 0.082390 -0.752448 -0.716813 12 1 0 0.883327 -1.406121 -1.015121 13 1 0 0.409422 0.226891 -0.420148 14 6 0 -2.112686 -0.488777 0.248213 15 1 0 -1.916396 0.506426 0.601838 16 1 0 -2.985401 -0.941174 0.685788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389283 2.121341 0.000000 4 H 2.130176 2.437607 1.075984 0.000000 5 H 2.127274 3.056413 1.074234 1.801472 0.000000 6 C 1.389253 2.121350 2.412137 3.378299 2.705131 7 H 2.127167 3.056373 2.704964 3.756058 2.555120 8 H 2.130235 2.437766 3.378362 4.251571 3.756235 9 C 2.879095 3.574039 2.676858 3.479782 2.776805 10 H 3.573820 4.423984 3.199485 4.043028 2.921512 11 C 2.676922 3.199786 2.020595 2.457454 2.392264 12 H 3.479708 4.043222 2.457287 2.632035 2.545672 13 H 2.777338 2.922352 2.392653 2.546253 3.106816 14 C 2.676773 3.199485 3.146689 4.036624 3.447948 15 H 2.776646 2.921451 3.447768 4.164825 4.022659 16 H 3.479519 4.042749 4.036616 5.000246 4.165070 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075987 1.801503 0.000000 9 C 2.676601 2.776380 3.479428 0.000000 10 H 3.199075 2.920868 4.042412 1.075852 0.000000 11 C 3.146601 3.447504 4.036633 1.389300 2.121297 12 H 4.036374 4.164307 5.000115 2.130176 2.437487 13 H 3.448325 4.022833 4.165593 2.127356 3.056437 14 C 2.020491 2.392344 2.457150 1.389261 2.121271 15 H 2.392377 3.106766 2.546044 2.127267 3.056411 16 H 2.457095 2.545973 2.631314 2.130273 2.437679 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074275 1.801474 0.000000 14 C 2.412293 3.378406 2.705534 0.000000 15 H 2.705319 3.756440 2.555783 1.074248 0.000000 16 H 3.378498 4.251626 3.756634 1.075996 1.801490 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 1.412513 -0.000526 -0.277853 2 1 0 1.804322 -0.000767 -1.279806 3 6 0 0.977544 1.205791 0.256665 4 1 0 1.301727 2.125287 -0.198501 5 1 0 0.823334 1.277557 1.317348 6 6 0 0.976598 -1.206345 0.256937 7 1 0 0.822237 -1.277563 1.317637 8 1 0 1.300008 -2.126284 -0.197889 9 6 0 -1.412457 0.000377 0.277782 10 1 0 -1.803957 0.000384 1.279873 11 6 0 -0.976756 1.206476 -0.256675 12 1 0 -1.300152 2.126123 0.198782 13 1 0 -0.822928 1.278404 -1.317444 14 6 0 -0.977456 -1.205816 -0.256931 15 1 0 -0.823169 -1.277379 -1.317631 16 1 0 -1.301341 -2.125503 0.198088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909290 4.0334730 2.4717402 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74767 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34105 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88002 0.88846 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12128 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48869 1.61258 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77710 1.95835 2.00063 2.28229 2.30814 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407683 0.438458 -0.044480 -0.049739 0.438444 2 H 0.407683 0.468674 -0.042354 -0.002377 0.002273 -0.042354 3 C 0.438458 -0.042354 5.373042 0.387649 0.397092 -0.112920 4 H -0.044480 -0.002377 0.387649 0.471754 -0.024077 0.003387 5 H -0.049739 0.002273 0.397092 -0.024077 0.474404 0.000553 6 C 0.438444 -0.042354 -0.112920 0.003387 0.000553 5.373198 7 H -0.049755 0.002274 0.000552 -0.000042 0.001857 0.397098 8 H -0.044467 -0.002375 0.003386 -0.000062 -0.000042 0.387646 9 C -0.052644 0.000010 -0.055794 0.001082 -0.006387 -0.055835 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000214 11 C -0.055782 0.000216 0.093337 -0.010537 -0.021004 -0.018452 12 H 0.001082 -0.000016 -0.010546 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020976 -0.000562 0.000958 0.000460 14 C -0.055804 0.000215 -0.018445 0.000187 0.000461 0.093303 15 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.020994 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010554 7 8 9 10 11 12 1 C -0.049755 -0.044467 -0.052644 0.000010 -0.055782 0.001082 2 H 0.002274 -0.002375 0.000010 0.000004 0.000216 -0.000016 3 C 0.000552 0.003386 -0.055794 0.000218 0.093337 -0.010546 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010537 -0.000292 5 H 0.001857 -0.000042 -0.006387 0.000398 -0.021004 -0.000563 6 C 0.397098 0.387646 -0.055835 0.000214 -0.018452 0.000187 7 H 0.474405 -0.024071 -0.006393 0.000399 0.000461 -0.000011 8 H -0.024071 0.471727 0.001082 -0.000016 0.000187 0.000000 9 C -0.006393 0.001082 5.303760 0.407684 0.438473 -0.044486 10 H 0.000399 -0.000016 0.407684 0.468728 -0.042369 -0.002379 11 C 0.000461 0.000187 0.438473 -0.042369 5.373050 0.387640 12 H -0.000011 0.000000 -0.044486 -0.002379 0.387640 0.471785 13 H -0.000005 -0.000011 -0.049727 0.002274 0.397076 -0.024083 14 C -0.021001 -0.010550 0.438449 -0.042376 -0.112876 0.003387 15 H 0.000959 -0.000562 -0.049737 0.002274 0.000554 -0.000042 16 H -0.000562 -0.000292 -0.044464 -0.002375 0.003385 -0.000062 13 14 15 16 1 C -0.006379 -0.055804 -0.006387 0.001082 2 H 0.000397 0.000215 0.000398 -0.000016 3 C -0.020976 -0.018445 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093303 -0.020994 -0.010554 7 H -0.000005 -0.021001 0.000959 -0.000562 8 H -0.000011 -0.010550 -0.000562 -0.000292 9 C -0.049727 0.438449 -0.049737 -0.044464 10 H 0.002274 -0.042376 0.002274 -0.002375 11 C 0.397076 -0.112876 0.000554 0.003385 12 H -0.024083 0.003387 -0.000042 -0.000062 13 H 0.474404 0.000551 0.001856 -0.000042 14 C 0.000551 5.373154 0.397082 0.387641 15 H 0.001856 0.397082 0.474394 -0.024074 16 H -0.000042 0.387641 -0.024074 0.471729 Mulliken charges: 1 1 C -0.225097 2 H 0.207348 3 C -0.433345 4 H 0.218397 5 H 0.223832 6 C -0.433382 7 H 0.223834 8 H 0.218420 9 C -0.225072 10 H 0.207328 11 C -0.433357 12 H 0.218398 13 H 0.223808 14 C -0.433376 15 H 0.223834 16 H 0.218429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017749 3 C 0.008884 6 C 0.008872 9 C -0.017744 11 C 0.008849 14 C 0.008887 Electronic spatial extent (au): = 569.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6425 ZZ= -36.8758 XY= 0.0031 XZ= -2.0245 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3219 ZZ= 2.0887 XY= 0.0031 XZ= -2.0245 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0052 YYY= -0.0045 ZZZ= -0.0001 XYY= 0.0004 XXY= 0.0010 XXZ= -0.0024 XZZ= -0.0006 YZZ= 0.0014 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6577 YYYY= -308.1829 ZZZZ= -86.5068 XXXY= 0.0218 XXXZ= -13.2325 YYYX= 0.0084 YYYZ= 0.0048 ZZZX= -2.6549 ZZZY= 0.0007 XXYY= -111.4745 XXZZ= -73.4649 YYZZ= -68.8272 XXYZ= 0.0007 YYXZ= -4.0229 ZZXY= -0.0004 N-N= 2.317595880785D+02 E-N=-1.001859927330D+03 KE= 2.312265757242D+02 1|1| IMPERIAL COLLEGE-CHWS-100|FTS|RHF|3-21G|C6H10|DAW11|25-Nov-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair Con formation opt Method 1||0,1|C,-1.7183494417,0.5975197739,-2.1662374982 |H,-1.5445898811,1.6538039379,-2.0590189527|C,-0.6463359683,-0.2113519 846,-2.522076859|H,0.2261593062,0.2413416173,-2.9597560252|H,-0.842458 4542,-1.2065242231,-2.8758393376|C,-2.8413498462,0.0517257924,-1.55713 74247|H,-3.1675576793,-0.9279012756,-1.8536248022|H,-3.6427395895,0.70 48962594,-1.258992054|C,-1.0408319416,-1.2978189138,-0.1076342712|H,-1 .2149363565,-2.354040038,-0.215068454|C,0.0823902271,-0.7524483654,-0. 7168128073|H,0.8833270071,-1.4061210245,-1.0151211497|H,0.4094222134,0 .2268914999,-0.4201475604|C,-2.112685808,-0.4887768592,0.2482133389|H, -1.9163963821,0.5064258867,0.6018381546|H,-2.9854011153,-0.9411744434, 0.6857882926||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD= 8.995e-009|RMSF=1.355e-005|Dipole=-0.0001901,0.0000485,-0.0000345|Quad rupole=1.5620767,1.4545154,-3.0165921,0.5756214,-2.2217042,1.5865513|P G=C01 [X(C6H10)]||@ We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:32:25 2013. 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: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.chk" ------------------------------- Chair Conformation opt Method 1 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7183494417,0.5975197739,-2.1662374982 H,0,-1.5445898811,1.6538039379,-2.0590189527 C,0,-0.6463359683,-0.2113519846,-2.522076859 H,0,0.2261593062,0.2413416173,-2.9597560252 H,0,-0.8424584542,-1.2065242231,-2.8758393376 C,0,-2.8413498462,0.0517257924,-1.5571374247 H,0,-3.1675576793,-0.9279012756,-1.8536248022 H,0,-3.6427395895,0.7048962594,-1.258992054 C,0,-1.0408319416,-1.2978189138,-0.1076342712 H,0,-1.2149363565,-2.354040038,-0.215068454 C,0,0.0823902271,-0.7524483654,-0.7168128073 H,0,0.8833270071,-1.4061210245,-1.0151211497 H,0,0.4094222134,0.2268914999,-0.4201475604 C,0,-2.112685808,-0.4887768592,0.2482133389 H,0,-1.9163963821,0.5064258867,0.6018381546 H,0,-2.9854011153,-0.9411744434,0.6857882926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3927 calculate D2E/DX2 analytically ! ! R8 R(4,13) 2.5463 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1993 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2026 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4846 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.008 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8713 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8509 calculate D2E/DX2 analytically ! ! A7 A(1,3,13) 90.506 calculate D2E/DX2 analytically ! ! A8 A(4,3,5) 113.8188 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 100.5821 calculate D2E/DX2 analytically ! ! A10 A(5,3,11) 96.4297 calculate D2E/DX2 analytically ! ! A11 A(5,3,13) 122.6525 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 118.8637 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 119.0159 calculate D2E/DX2 analytically ! ! A14 A(1,6,14) 101.8487 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 113.8215 calculate D2E/DX2 analytically ! ! A16 A(7,6,14) 96.4406 calculate D2E/DX2 analytically ! ! A17 A(8,6,14) 100.5682 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1926 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.1935 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4957 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 101.8467 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 100.5705 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 119.0054 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8744 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8145 calculate D2E/DX2 analytically ! ! A26 A(4,13,11) 73.0121 calculate D2E/DX2 analytically ! ! A27 A(6,14,9) 101.8388 calculate D2E/DX2 analytically ! ! A28 A(6,14,15) 96.4423 calculate D2E/DX2 analytically ! ! A29 A(6,14,16) 100.5642 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 118.8714 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 119.0181 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.8185 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0892 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5026 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2351 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,13) 67.1071 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -177.7901 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 35.7965 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) -68.4659 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,13) -92.5939 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,7) 164.5118 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,8) 18.0923 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,14) -91.2168 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,7) -35.7879 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,8) 177.7926 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,14) 68.4835 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,9) 54.9729 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,12) 177.8707 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,9) 177.8793 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,12) -59.2229 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.368 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.5298 calculate D2E/DX2 analytically ! ! D21 D(11,4,13,3) -46.1907 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -55.0082 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 66.3337 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.9145 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 66.3275 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -172.3306 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.5788 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.9172 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.5753 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 59.1764 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2179 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0883 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4933 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4663 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7726 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8225 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2032 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.5268 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0954 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4809 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.7891 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7795 calculate D2E/DX2 analytically ! ! D43 D(9,11,13,4) -128.5981 calculate D2E/DX2 analytically ! ! D44 D(12,11,13,4) 83.3368 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 -1.718349 0.597520 -2.166237 2 1 0 -1.544590 1.653804 -2.059019 3 6 0 -0.646336 -0.211352 -2.522077 4 1 0 0.226159 0.241342 -2.959756 5 1 0 -0.842458 -1.206524 -2.875839 6 6 0 -2.841350 0.051726 -1.557137 7 1 0 -3.167558 -0.927901 -1.853625 8 1 0 -3.642740 0.704896 -1.258992 9 6 0 -1.040832 -1.297819 -0.107634 10 1 0 -1.214936 -2.354040 -0.215068 11 6 0 0.082390 -0.752448 -0.716813 12 1 0 0.883327 -1.406121 -1.015121 13 1 0 0.409422 0.226891 -0.420148 14 6 0 -2.112686 -0.488777 0.248213 15 1 0 -1.916396 0.506426 0.601838 16 1 0 -2.985401 -0.941174 0.685788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075837 0.000000 3 C 1.389283 2.121341 0.000000 4 H 2.130176 2.437607 1.075984 0.000000 5 H 2.127274 3.056413 1.074234 1.801472 0.000000 6 C 1.389253 2.121350 2.412137 3.378299 2.705131 7 H 2.127167 3.056373 2.704964 3.756058 2.555120 8 H 2.130235 2.437766 3.378362 4.251571 3.756235 9 C 2.879095 3.574039 2.676858 3.479782 2.776805 10 H 3.573820 4.423984 3.199485 4.043028 2.921512 11 C 2.676922 3.199786 2.020595 2.457454 2.392264 12 H 3.479708 4.043222 2.457287 2.632035 2.545672 13 H 2.777338 2.922352 2.392653 2.546253 3.106816 14 C 2.676773 3.199485 3.146689 4.036624 3.447948 15 H 2.776646 2.921451 3.447768 4.164825 4.022659 16 H 3.479519 4.042749 4.036616 5.000246 4.165070 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.075987 1.801503 0.000000 9 C 2.676601 2.776380 3.479428 0.000000 10 H 3.199075 2.920868 4.042412 1.075852 0.000000 11 C 3.146601 3.447504 4.036633 1.389300 2.121297 12 H 4.036374 4.164307 5.000115 2.130176 2.437487 13 H 3.448325 4.022833 4.165593 2.127356 3.056437 14 C 2.020491 2.392344 2.457150 1.389261 2.121271 15 H 2.392377 3.106766 2.546044 2.127267 3.056411 16 H 2.457095 2.545973 2.631314 2.130273 2.437679 11 12 13 14 15 11 C 0.000000 12 H 1.076000 0.000000 13 H 1.074275 1.801474 0.000000 14 C 2.412293 3.378406 2.705534 0.000000 15 H 2.705319 3.756440 2.555783 1.074248 0.000000 16 H 3.378498 4.251626 3.756634 1.075996 1.801490 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 1.412513 -0.000526 -0.277853 2 1 0 1.804322 -0.000767 -1.279806 3 6 0 0.977544 1.205791 0.256665 4 1 0 1.301727 2.125287 -0.198501 5 1 0 0.823334 1.277557 1.317348 6 6 0 0.976598 -1.206345 0.256937 7 1 0 0.822237 -1.277563 1.317637 8 1 0 1.300008 -2.126284 -0.197889 9 6 0 -1.412457 0.000377 0.277782 10 1 0 -1.803957 0.000384 1.279873 11 6 0 -0.976756 1.206476 -0.256675 12 1 0 -1.300152 2.126123 0.198782 13 1 0 -0.822928 1.278404 -1.317444 14 6 0 -0.977456 -1.205816 -0.256931 15 1 0 -0.823169 -1.277379 -1.317631 16 1 0 -1.301341 -2.125503 0.198088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909290 4.0334730 2.4717402 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 231.7595880785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\daw11\Comp Phys\Optimising Transition States\DW_CHAIR_OPT1.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) = -231.619322424 A.U. after 1 cycles NFock= 1 Conv=0.28D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-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= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-11 9.62D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.58D-12 3.70D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.75D-14 7.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 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 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95520 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74767 -0.65471 -0.63082 -0.60681 Alpha occ. eigenvalues -- -0.57220 -0.52886 -0.50793 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14415 0.20676 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32780 0.33094 0.34105 0.37758 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38825 0.41866 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57352 0.88002 0.88846 0.89365 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98264 1.06960 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12128 1.14694 1.20024 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29574 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41953 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48869 1.61258 1.62742 1.67683 Alpha virt. eigenvalues -- 1.77710 1.95835 2.00063 2.28229 2.30814 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303773 0.407684 0.438458 -0.044480 -0.049739 0.438444 2 H 0.407684 0.468674 -0.042354 -0.002377 0.002273 -0.042354 3 C 0.438458 -0.042354 5.373042 0.387649 0.397092 -0.112920 4 H -0.044480 -0.002377 0.387649 0.471754 -0.024077 0.003387 5 H -0.049739 0.002273 0.397092 -0.024077 0.474404 0.000553 6 C 0.438444 -0.042354 -0.112920 0.003387 0.000553 5.373198 7 H -0.049755 0.002274 0.000552 -0.000042 0.001857 0.397098 8 H -0.044467 -0.002375 0.003386 -0.000062 -0.000042 0.387646 9 C -0.052644 0.000010 -0.055794 0.001082 -0.006387 -0.055835 10 H 0.000010 0.000004 0.000218 -0.000016 0.000398 0.000214 11 C -0.055782 0.000216 0.093337 -0.010537 -0.021004 -0.018452 12 H 0.001082 -0.000016 -0.010546 -0.000292 -0.000563 0.000187 13 H -0.006379 0.000397 -0.020976 -0.000562 0.000958 0.000460 14 C -0.055805 0.000215 -0.018445 0.000187 0.000461 0.093303 15 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.020994 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010554 7 8 9 10 11 12 1 C -0.049755 -0.044467 -0.052644 0.000010 -0.055782 0.001082 2 H 0.002274 -0.002375 0.000010 0.000004 0.000216 -0.000016 3 C 0.000552 0.003386 -0.055794 0.000218 0.093337 -0.010546 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010537 -0.000292 5 H 0.001857 -0.000042 -0.006387 0.000398 -0.021004 -0.000563 6 C 0.397098 0.387646 -0.055835 0.000214 -0.018452 0.000187 7 H 0.474405 -0.024071 -0.006393 0.000399 0.000461 -0.000011 8 H -0.024071 0.471727 0.001082 -0.000016 0.000187 0.000000 9 C -0.006393 0.001082 5.303760 0.407684 0.438473 -0.044486 10 H 0.000399 -0.000016 0.407684 0.468728 -0.042369 -0.002379 11 C 0.000461 0.000187 0.438473 -0.042369 5.373050 0.387640 12 H -0.000011 0.000000 -0.044486 -0.002379 0.387640 0.471785 13 H -0.000005 -0.000011 -0.049727 0.002274 0.397076 -0.024083 14 C -0.021001 -0.010550 0.438449 -0.042376 -0.112876 0.003387 15 H 0.000959 -0.000562 -0.049737 0.002274 0.000554 -0.000042 16 H -0.000562 -0.000292 -0.044464 -0.002375 0.003385 -0.000062 13 14 15 16 1 C -0.006379 -0.055805 -0.006387 0.001082 2 H 0.000397 0.000215 0.000398 -0.000016 3 C -0.020976 -0.018445 0.000461 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000460 0.093303 -0.020994 -0.010554 7 H -0.000005 -0.021001 0.000959 -0.000562 8 H -0.000011 -0.010550 -0.000562 -0.000292 9 C -0.049727 0.438449 -0.049737 -0.044464 10 H 0.002274 -0.042376 0.002274 -0.002375 11 C 0.397076 -0.112876 0.000554 0.003385 12 H -0.024083 0.003387 -0.000042 -0.000062 13 H 0.474404 0.000551 0.001856 -0.000042 14 C 0.000551 5.373154 0.397082 0.387641 15 H 0.001856 0.397082 0.474394 -0.024074 16 H -0.000042 0.387641 -0.024074 0.471729 Mulliken charges: 1 1 C -0.225097 2 H 0.207348 3 C -0.433345 4 H 0.218397 5 H 0.223832 6 C -0.433382 7 H 0.223834 8 H 0.218420 9 C -0.225072 10 H 0.207328 11 C -0.433357 12 H 0.218398 13 H 0.223808 14 C -0.433376 15 H 0.223834 16 H 0.218429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017749 3 C 0.008884 6 C 0.008872 9 C -0.017744 11 C 0.008849 14 C 0.008886 APT charges: 1 1 C -0.212455 2 H 0.027491 3 C 0.084208 4 H 0.018017 5 H -0.009724 6 C 0.084154 7 H -0.009730 8 H 0.018050 9 C -0.212462 10 H 0.027461 11 C 0.084197 12 H 0.017998 13 H -0.009733 14 C 0.084195 15 H -0.009716 16 H 0.018048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184964 3 C 0.092501 6 C 0.092474 9 C -0.185001 11 C 0.092463 14 C 0.092527 Electronic spatial extent (au): = 569.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6425 ZZ= -36.8758 XY= 0.0031 XZ= -2.0245 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3219 ZZ= 2.0887 XY= 0.0031 XZ= -2.0245 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0052 YYY= -0.0045 ZZZ= -0.0001 XYY= 0.0004 XXY= 0.0010 XXZ= -0.0024 XZZ= -0.0006 YZZ= 0.0014 YYZ= -0.0001 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6577 YYYY= -308.1829 ZZZZ= -86.5068 XXXY= 0.0218 XXXZ= -13.2325 YYYX= 0.0084 YYYZ= 0.0048 ZZZX= -2.6549 ZZZY= 0.0007 XXYY= -111.4745 XXZZ= -73.4649 YYZZ= -68.8272 XXYZ= 0.0007 YYXZ= -4.0229 ZZXY= -0.0004 N-N= 2.317595880785D+02 E-N=-1.001859927996D+03 KE= 2.312265759384D+02 Exact polarizability: 64.160 0.003 70.939 -5.800 0.002 49.768 Approx polarizability: 63.866 0.003 69.190 -7.399 0.003 45.881 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 --- -817.9163 -0.0008 -0.0007 0.0004 1.2206 2.4341 Low frequencies --- 3.8460 209.6044 395.9452 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0454701 2.5585170 0.4527412 Diagonal vibrational hyperpolarizability: 0.0140683 0.0047942 -0.0045852 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 -- -817.9163 209.6043 395.9452 Red. masses -- 9.8887 2.2190 6.7642 Frc consts -- 3.8977 0.0574 0.6248 IR Inten -- 5.8592 1.5771 0.0000 Raman Activ -- 0.0000 0.0000 16.9299 Depolar (P) -- 0.7477 0.3679 0.3839 Depolar (U) -- 0.8556 0.5379 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1818 422.1174 497.1820 Red. masses -- 4.3759 1.9980 1.8038 Frc consts -- 0.4530 0.2098 0.2627 IR Inten -- 0.0001 6.3534 0.0000 Raman Activ -- 17.2209 0.0003 3.8789 Depolar (P) -- 0.7500 0.6920 0.5425 Depolar (U) -- 0.8571 0.8180 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1224 574.8006 876.1605 Red. masses -- 1.5776 2.6372 1.6015 Frc consts -- 0.2592 0.5134 0.7243 IR Inten -- 1.2916 0.0000 170.8114 Raman Activ -- 0.0000 36.2110 0.0555 Depolar (P) -- 0.6513 0.7495 0.7226 Depolar (U) -- 0.7889 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.36 0.00 -0.19 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.34 -0.03 -0.10 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.34 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6619 905.1547 909.6266 Red. masses -- 1.3922 1.1815 1.1447 Frc consts -- 0.6304 0.5703 0.5580 IR Inten -- 0.9807 30.2294 0.0020 Raman Activ -- 9.6915 0.0000 0.7420 Depolar (P) -- 0.7222 0.7495 0.7500 Depolar (U) -- 0.8387 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.39 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.28 0.02 0.15 -0.42 0.02 -0.17 0.20 0.11 0.25 5 1 -0.13 -0.05 -0.03 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 6 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.13 0.05 -0.03 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.28 -0.02 0.15 0.42 0.02 0.17 -0.20 0.11 -0.25 9 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.44 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.33 0.02 -0.16 0.42 0.02 0.16 0.21 -0.11 0.26 13 1 0.15 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 14 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 15 1 0.15 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 16 1 -0.33 -0.02 -0.16 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1467 1087.1437 1097.0989 Red. masses -- 1.2972 1.9463 1.2730 Frc consts -- 0.7939 1.3553 0.9027 IR Inten -- 3.4761 0.0001 38.4104 Raman Activ -- 0.0000 36.4066 0.0001 Depolar (P) -- 0.2378 0.1283 0.1496 Depolar (U) -- 0.3842 0.2274 0.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.01 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 6 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 7 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.24 -0.08 0.05 8 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 0.24 0.08 0.05 16 1 0.01 0.15 0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.3900 1135.3518 1137.2879 Red. masses -- 1.0524 1.7031 1.0261 Frc consts -- 0.7604 1.2935 0.7820 IR Inten -- 0.0003 4.2844 2.7755 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.2187 0.1695 Depolar (U) -- 0.8571 0.3589 0.2898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9114 1221.9848 1247.3179 Red. masses -- 1.2575 1.1709 1.2331 Frc consts -- 1.0054 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9829 12.5954 7.7138 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 7 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1134 1367.7543 1391.5720 Red. masses -- 1.3423 1.4595 1.8723 Frc consts -- 1.2698 1.6087 2.1362 IR Inten -- 6.1921 2.9403 0.0000 Raman Activ -- 0.0000 0.0000 23.8951 Depolar (P) -- 0.6202 0.4386 0.2106 Depolar (U) -- 0.7656 0.6097 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.7713 1414.4197 1575.1574 Red. masses -- 1.3656 1.9622 1.4009 Frc consts -- 1.6037 2.3129 2.0479 IR Inten -- 0.0002 1.1720 4.9120 Raman Activ -- 26.1182 0.0038 0.0000 Depolar (P) -- 0.7500 0.7400 0.7372 Depolar (U) -- 0.8571 0.8506 0.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.08 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9265 1677.6977 1679.4661 Red. masses -- 1.2443 1.4320 1.2231 Frc consts -- 1.8908 2.3747 2.0326 IR Inten -- 0.0000 0.1984 11.5398 Raman Activ -- 18.3283 0.0000 0.0011 Depolar (P) -- 0.7500 0.5607 0.7451 Depolar (U) -- 0.8571 0.7185 0.8539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 7 1 -0.08 0.26 0.01 -0.11 0.34 0.03 -0.07 0.33 0.05 8 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.32 0.04 16 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7049 1731.9474 3299.1967 Red. masses -- 1.2185 2.5155 1.0604 Frc consts -- 2.0280 4.4457 6.8004 IR Inten -- 0.0006 0.0000 18.9980 Raman Activ -- 18.7413 3.3326 0.1457 Depolar (P) -- 0.7470 0.7500 0.5714 Depolar (U) -- 0.8552 0.8571 0.7272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 3 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 4 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 -0.11 -0.33 0.17 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 6 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.24 8 1 -0.06 -0.15 0.32 -0.03 -0.02 0.22 -0.10 0.30 0.16 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.12 0.34 0.18 13 1 -0.07 0.33 0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 14 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.24 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6597 3304.0094 3306.0181 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7925 6.8390 6.8072 IR Inten -- 0.0478 0.0080 42.1118 Raman Activ -- 48.5338 149.5779 0.0195 Depolar (P) -- 0.7498 0.2665 0.5426 Depolar (U) -- 0.8570 0.4208 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.10 0.30 -0.16 0.11 0.30 -0.16 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.30 -0.04 0.01 0.24 0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 -0.06 -0.02 0.34 8 1 -0.11 0.33 0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.35 0.00 0.00 -0.01 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.31 -0.16 -0.10 0.29 0.15 0.11 -0.30 -0.16 13 1 -0.05 -0.01 0.31 0.04 0.01 -0.23 -0.05 -0.01 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.06 -0.01 -0.33 0.04 -0.01 -0.23 0.06 -0.01 -0.33 16 1 -0.11 -0.34 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.9276 3319.4984 3372.4571 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0511 7.0357 7.4691 IR Inten -- 26.4851 0.0328 6.2662 Raman Activ -- 0.3962 319.0177 0.0365 Depolar (P) -- 0.1377 0.1422 0.7126 Depolar (U) -- 0.2420 0.2490 0.8322 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.03 -0.01 -0.20 0.04 -0.02 -0.27 -0.06 0.03 0.35 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 0.03 0.01 -0.20 0.04 0.02 -0.27 0.06 0.03 -0.35 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.20 0.00 -0.50 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.30 -0.14 13 1 0.04 0.01 -0.22 -0.04 -0.01 0.25 0.06 0.03 -0.37 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.22 -0.04 0.01 0.25 -0.06 0.03 0.36 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0914 3378.4454 3382.9682 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4936 7.4888 7.4994 IR Inten -- 0.0208 0.0026 43.2655 Raman Activ -- 124.2733 93.7848 0.0579 Depolar (P) -- 0.6441 0.7472 0.6684 Depolar (U) -- 0.7836 0.8553 0.8013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.01 0.00 -0.02 -0.07 0.00 0.16 3 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 0.01 0.02 -0.04 4 1 0.08 0.23 -0.11 0.11 0.32 -0.15 -0.09 -0.27 0.13 5 1 0.05 -0.02 -0.28 0.06 -0.03 -0.43 -0.06 0.03 0.37 6 6 -0.01 0.02 0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.39 -0.05 -0.02 0.33 -0.06 -0.03 0.37 8 1 0.11 -0.32 -0.15 -0.08 0.24 0.11 -0.09 0.28 0.13 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 -0.01 0.00 0.02 -0.06 0.00 0.16 11 6 0.01 -0.03 -0.05 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.11 0.32 0.16 0.08 -0.23 -0.11 -0.09 0.26 0.13 13 1 -0.07 -0.03 0.40 0.05 0.02 -0.32 -0.05 -0.03 0.35 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.02 0.30 -0.06 0.03 0.41 -0.06 0.03 0.36 16 1 -0.08 -0.25 0.12 -0.10 -0.31 0.15 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11024 447.44101 730.15004 X 0.99990 0.00019 -0.01380 Y -0.00019 1.00000 0.00001 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19358 0.11862 Rotational constants (GHZ): 4.59093 4.03347 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.1 (Joules/Mol) 95.77129 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.68 603.11 607.33 715.33 (Kelvin) 759.85 827.01 1260.60 1261.32 1302.31 1308.75 1466.32 1564.16 1578.48 1593.29 1633.52 1636.30 1676.05 1758.16 1794.61 1823.09 1967.89 2002.16 2031.22 2035.03 2266.30 2310.57 2413.83 2416.37 2418.16 2491.88 4746.80 4747.47 4753.73 4756.62 4772.31 4776.01 4852.21 4860.31 4860.82 4867.33 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814536D-57 -57.089090 -131.452487 Total V=0 0.129321D+14 13.111671 30.190737 Vib (Bot) 0.217238D-69 -69.663065 -160.405135 Vib (Bot) 1 0.947727D+00 -0.023317 -0.053689 Vib (Bot) 2 0.451486D+00 -0.345356 -0.795211 Vib (Bot) 3 0.419148D+00 -0.377633 -0.869532 Vib (Bot) 4 0.415299D+00 -0.381639 -0.878757 Vib (Bot) 5 0.331395D+00 -0.479654 -1.104444 Vib (Bot) 6 0.303355D+00 -0.518049 -1.192852 Vib (Bot) 7 0.266484D+00 -0.574330 -1.322443 Vib (V=0) 0.344902D+01 0.537696 1.238090 Vib (V=0) 1 0.157153D+01 0.196324 0.452053 Vib (V=0) 2 0.117368D+01 0.069548 0.160141 Vib (V=0) 3 0.115245D+01 0.061620 0.141886 Vib (V=0) 4 0.114998D+01 0.060690 0.139744 Vib (V=0) 5 0.109985D+01 0.041334 0.095176 Vib (V=0) 6 0.108483D+01 0.035361 0.081422 Vib (V=0) 7 0.106658D+01 0.027994 0.064458 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108178 11.762013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008791 -0.000051750 -0.000011041 2 1 -0.000001910 0.000003087 0.000000557 3 6 0.000011433 0.000028843 0.000015042 4 1 0.000014721 -0.000001648 0.000012080 5 1 -0.000001036 -0.000000336 -0.000005798 6 6 -0.000014862 0.000023983 0.000008994 7 1 -0.000013868 0.000001305 0.000007338 8 1 0.000001428 0.000005039 0.000002411 9 6 0.000020068 0.000025903 -0.000005803 10 1 0.000002859 0.000001667 0.000007682 11 6 0.000001977 -0.000009752 0.000011153 12 1 -0.000005717 0.000001664 -0.000005476 13 1 -0.000022209 -0.000013382 -0.000022160 14 6 -0.000009063 0.000001557 -0.000013817 15 1 -0.000003167 -0.000006353 0.000001626 16 1 0.000010556 -0.000009827 -0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051750 RMS 0.000013549 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025379 RMS 0.000007081 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 --- -0.06633 0.00569 0.00988 0.01187 0.01489 Eigenvalues --- 0.01660 0.01962 0.02717 0.03237 0.03762 Eigenvalues --- 0.03908 0.04489 0.05068 0.05525 0.06290 Eigenvalues --- 0.06470 0.06659 0.06708 0.06894 0.08111 Eigenvalues --- 0.08295 0.09183 0.09446 0.11293 0.13823 Eigenvalues --- 0.14507 0.17045 0.17294 0.33814 0.36132 Eigenvalues --- 0.36797 0.38783 0.38936 0.39152 0.39195 Eigenvalues --- 0.39353 0.39613 0.39693 0.39823 0.46001 Eigenvalues --- 0.51464 0.54422 Eigenvectors required to have negative eigenvalues: R11 R6 D43 A26 R14 1 0.55621 -0.45769 -0.17242 -0.15480 -0.14617 R3 R13 R2 D5 R7 1 -0.14542 0.14342 0.14197 -0.13057 -0.12568 Angle between quadratic step and forces= 58.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029630 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00003 0.00003 2.03306 R2 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R3 2.62531 0.00001 0.00000 0.00003 0.00003 2.62534 R4 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81837 0.00000 0.00000 -0.00031 -0.00031 3.81806 R7 4.52146 -0.00001 0.00000 -0.00076 -0.00076 4.52070 R8 4.81172 -0.00001 0.00000 -0.00112 -0.00112 4.81060 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R11 3.81818 0.00000 0.00000 -0.00011 -0.00011 3.81806 R12 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62540 -0.00002 0.00000 -0.00006 -0.00006 2.62534 R14 2.62532 0.00000 0.00000 0.00001 0.00001 2.62534 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R17 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R18 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06297 -0.00001 0.00000 -0.00014 -0.00014 2.06283 A2 2.06302 -0.00002 0.00000 -0.00020 -0.00020 2.06283 A3 2.10285 0.00003 0.00000 0.00029 0.00029 2.10314 A4 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A5 2.07470 0.00000 0.00000 0.00005 0.00005 2.07474 A6 1.77763 -0.00001 0.00000 -0.00001 -0.00001 1.77762 A7 1.57963 -0.00001 0.00000 -0.00009 -0.00009 1.57954 A8 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A9 1.75549 0.00000 0.00000 -0.00020 -0.00020 1.75528 A10 1.68302 0.00000 0.00000 0.00015 0.00015 1.68316 A11 2.14069 0.00000 0.00000 0.00023 0.00023 2.14092 A12 2.07456 0.00000 0.00000 0.00018 0.00018 2.07474 A13 2.07722 0.00001 0.00000 -0.00014 -0.00014 2.07708 A14 1.77760 -0.00002 0.00000 0.00003 0.00003 1.77762 A15 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A16 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A17 1.75525 0.00001 0.00000 0.00004 0.00004 1.75528 A18 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A19 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A20 2.10305 0.00000 0.00000 0.00009 0.00009 2.10314 A21 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A22 1.75529 0.00000 0.00000 0.00000 0.00000 1.75528 A23 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A24 2.07475 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A25 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A26 1.27430 0.00000 0.00000 0.00021 0.00021 1.27451 A27 1.77742 0.00001 0.00000 0.00020 0.00020 1.77762 A28 1.68324 0.00000 0.00000 -0.00008 -0.00008 1.68316 A29 1.75518 0.00000 0.00000 0.00011 0.00011 1.75528 A30 2.07470 -0.00001 0.00000 0.00005 0.00005 2.07474 A31 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A32 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -0.31572 0.00000 0.00000 0.00015 0.00015 -0.31556 D2 -2.87111 0.00000 0.00000 0.00008 0.00008 -2.87103 D3 1.59235 0.00000 0.00000 -0.00011 -0.00011 1.59224 D4 1.17124 0.00000 0.00000 -0.00016 -0.00016 1.17108 D5 -3.10302 0.00001 0.00000 0.00034 0.00034 -3.10268 D6 0.62477 0.00000 0.00000 0.00026 0.00026 0.62503 D7 -1.19496 0.00000 0.00000 0.00008 0.00008 -1.19487 D8 -1.61607 0.00000 0.00000 0.00003 0.00003 -1.61604 D9 2.87127 0.00000 0.00000 -0.00024 -0.00024 2.87103 D10 0.31577 0.00000 0.00000 -0.00021 -0.00021 0.31556 D11 -1.59203 0.00000 0.00000 -0.00021 -0.00021 -1.59224 D12 -0.62462 0.00000 0.00000 -0.00041 -0.00041 -0.62503 D13 3.10307 -0.00001 0.00000 -0.00038 -0.00038 3.10268 D14 1.19526 -0.00001 0.00000 -0.00039 -0.00039 1.19487 D15 0.95946 -0.00001 0.00000 0.00004 0.00004 0.95950 D16 3.10443 0.00000 0.00000 0.00011 0.00011 3.10453 D17 3.10458 0.00000 0.00000 -0.00005 -0.00005 3.10453 D18 -1.03363 0.00000 0.00000 0.00002 0.00002 -1.03362 D19 -1.15834 -0.00001 0.00000 -0.00005 -0.00005 -1.15839 D20 0.98663 0.00000 0.00000 0.00001 0.00001 0.98664 D21 -0.80618 -0.00001 0.00000 -0.00013 -0.00013 -0.80631 D22 -0.96007 0.00001 0.00000 0.00057 0.00057 -0.95950 D23 1.15774 0.00001 0.00000 0.00065 0.00065 1.15839 D24 -3.10519 0.00001 0.00000 0.00066 0.00066 -3.10453 D25 1.15763 0.00001 0.00000 0.00076 0.00076 1.15839 D26 -3.00774 0.00001 0.00000 0.00084 0.00084 -3.00690 D27 -0.98749 0.00001 0.00000 0.00085 0.00085 -0.98664 D28 -3.10524 0.00001 0.00000 0.00071 0.00071 -3.10453 D29 -0.98743 0.00000 0.00000 0.00079 0.00079 -0.98664 D30 1.03282 0.00001 0.00000 0.00079 0.00079 1.03362 D31 1.59205 0.00001 0.00000 0.00019 0.00019 1.59224 D32 -0.31570 0.00000 0.00000 0.00014 0.00014 -0.31556 D33 -2.87095 0.00000 0.00000 -0.00009 -0.00009 -2.87103 D34 -1.19496 0.00000 0.00000 0.00009 0.00009 -1.19487 D35 -3.10272 0.00000 0.00000 0.00003 0.00003 -3.10268 D36 0.62522 0.00000 0.00000 -0.00019 -0.00019 0.62503 D37 -1.59180 0.00000 0.00000 -0.00045 -0.00045 -1.59224 D38 2.87153 0.00000 0.00000 -0.00050 -0.00050 2.87103 D39 0.31583 0.00000 0.00000 -0.00026 -0.00026 0.31556 D40 1.19522 0.00000 0.00000 -0.00034 -0.00034 1.19487 D41 -0.62464 0.00000 0.00000 -0.00039 -0.00039 -0.62503 D42 3.10284 0.00001 0.00000 -0.00015 -0.00015 3.10268 D43 -2.24446 -0.00001 0.00000 0.00000 0.00000 -2.24446 D44 1.45450 -0.00001 0.00000 -0.00020 -0.00020 1.45430 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-5.402822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3927 -DE/DX = 0.0 ! ! R8 R(4,13) 2.5463 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,14) 2.0205 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1993 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2026 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4846 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.008 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8713 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8509 -DE/DX = 0.0 ! ! A7 A(1,3,13) 90.506 -DE/DX = 0.0 ! ! A8 A(4,3,5) 113.8188 -DE/DX = 0.0 ! ! A9 A(4,3,11) 100.5821 -DE/DX = 0.0 ! ! A10 A(5,3,11) 96.4297 -DE/DX = 0.0 ! ! A11 A(5,3,13) 122.6525 -DE/DX = 0.0 ! ! A12 A(1,6,7) 118.8637 -DE/DX = 0.0 ! ! A13 A(1,6,8) 119.0159 -DE/DX = 0.0 ! ! A14 A(1,6,14) 101.8487 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8215 -DE/DX = 0.0 ! ! A16 A(7,6,14) 96.4406 -DE/DX = 0.0 ! ! A17 A(8,6,14) 100.5682 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1926 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.1935 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4957 -DE/DX = 0.0 ! ! A21 A(3,11,9) 101.8467 -DE/DX = 0.0 ! ! A22 A(3,11,12) 100.5705 -DE/DX = 0.0 ! ! A23 A(9,11,12) 119.0054 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8744 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8145 -DE/DX = 0.0 ! ! A26 A(4,13,11) 73.0121 -DE/DX = 0.0 ! ! A27 A(6,14,9) 101.8388 -DE/DX = 0.0 ! ! A28 A(6,14,15) 96.4423 -DE/DX = 0.0 ! ! A29 A(6,14,16) 100.5642 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8714 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0181 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8185 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0892 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5026 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2351 -DE/DX = 0.0 ! ! D4 D(2,1,3,13) 67.1071 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -177.7901 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 35.7965 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) -68.4659 -DE/DX = 0.0 ! ! D8 D(6,1,3,13) -92.5939 -DE/DX = 0.0 ! ! D9 D(2,1,6,7) 164.5118 -DE/DX = 0.0 ! ! D10 D(2,1,6,8) 18.0923 -DE/DX = 0.0 ! ! D11 D(2,1,6,14) -91.2168 -DE/DX = 0.0 ! ! D12 D(3,1,6,7) -35.7879 -DE/DX = 0.0 ! ! D13 D(3,1,6,8) 177.7926 -DE/DX = 0.0 ! ! D14 D(3,1,6,14) 68.4835 -DE/DX = 0.0 ! ! D15 D(1,3,11,9) 54.9729 -DE/DX = 0.0 ! ! D16 D(1,3,11,12) 177.8707 -DE/DX = 0.0 ! ! D17 D(4,3,11,9) 177.8793 -DE/DX = 0.0 ! ! D18 D(4,3,11,12) -59.2229 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.368 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.5298 -DE/DX = 0.0 ! ! D21 D(11,4,13,3) -46.1907 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -55.0082 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 66.3337 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.9145 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 66.3275 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -172.3306 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.5788 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.9172 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.5753 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 59.1764 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2179 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0883 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4933 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4663 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7726 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8225 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2032 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5268 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0954 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4809 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.7891 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7795 -DE/DX = 0.0 ! ! D43 D(9,11,13,4) -128.5981 -DE/DX = 0.0 ! ! D44 D(12,11,13,4) 83.3368 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-100|Freq|RHF|3-21G|C6H10|DAW11|25-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir Conformation opt Method 1||0,1|C,-1.7183494417,0.5975197739,-2.1662 374982|H,-1.5445898811,1.6538039379,-2.0590189527|C,-0.6463359683,-0.2 113519846,-2.522076859|H,0.2261593062,0.2413416173,-2.9597560252|H,-0. 8424584542,-1.2065242231,-2.8758393376|C,-2.8413498462,0.0517257924,-1 .5571374247|H,-3.1675576793,-0.9279012756,-1.8536248022|H,-3.642739589 5,0.7048962594,-1.258992054|C,-1.0408319416,-1.2978189138,-0.107634271 2|H,-1.2149363565,-2.354040038,-0.215068454|C,0.0823902271,-0.75244836 54,-0.7168128073|H,0.8833270071,-1.4061210245,-1.0151211497|H,0.409422 2134,0.2268914999,-0.4201475604|C,-2.112685808,-0.4887768592,0.2482133 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,0.00000034,0.00000580,0.00001486,-0.00002398,-0.00000899,0.00001387,- 0.00000131,-0.00000734,-0.00000143,-0.00000504,-0.00000241,-0.00002007 ,-0.00002590,0.00000580,-0.00000286,-0.00000167,-0.00000768,-0.0000019 8,0.00000975,-0.00001115,0.00000572,-0.00000166,0.00000548,0.00002221, 0.00001338,0.00002216,0.00000906,-0.00000156,0.00001382,0.00000317,0.0 0000635,-0.00000163,-0.00001056,0.00000983,0.00000279|||@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 16:32:35 2013.