Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 18556. 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 26-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22005 0.76973 -0.28823 C 1.28571 -0.66172 -0.29069 H 1.77121 1.29691 -1.06687 H 1.88248 -1.13331 -1.0715 C 0.34251 1.43329 0.51541 H 0.18108 2.49924 0.42136 H -0.00985 1.02759 1.45857 C 0.4752 -1.40582 0.51178 H 0.40783 -2.48097 0.41188 H 0.08321 -1.03683 1.45395 C -1.45455 -0.74071 -0.25397 H -1.22517 -1.30055 -1.15222 H -1.90521 -1.33056 0.53382 C -1.50925 0.62062 -0.25468 H -2.01307 1.17183 0.52945 H -1.33051 1.19432 -1.15617 Add virtual bond connecting atoms C11 and C8 Dist= 4.12D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.18D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.09D+00. Add virtual bond connecting atoms C14 and H7 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3624 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3618 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1639 calculate D2E/DX2 analytically ! ! R9 R(7,14) 2.3128 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1801 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3172 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2106 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0824 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3624 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.308 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1349 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.7651 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.2901 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.1673 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.7663 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 121.6375 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 122.6535 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.1111 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.2803 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.2011 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 121.712 calculate D2E/DX2 analytically ! ! A13 A(2,8,10) 122.74 calculate D2E/DX2 analytically ! ! A14 A(2,8,11) 98.81 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3038 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.4528 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 85.3164 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.9127 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.9418 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.9114 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.8733 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.9006 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2133 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.6404 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8812 calculate D2E/DX2 analytically ! ! A26 A(5,14,11) 109.9202 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 87.0921 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 87.4818 calculate D2E/DX2 analytically ! ! A29 A(7,14,11) 98.5924 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 71.0732 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 114.5976 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.7989 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.5284 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1897 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0268 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -170.0085 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.8551 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.1266 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -170.8242 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 28.0571 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -60.3237 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -1.2908 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -162.4096 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 109.2096 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 170.5315 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -27.6338 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,11) 59.9051 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.8967 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 162.7315 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,11) -109.7297 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.4193 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 175.293 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -70.3187 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 177.7434 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -59.3829 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 55.0053 calculate D2E/DX2 analytically ! ! D23 D(2,8,10,13) 119.0328 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) -77.7516 calculate D2E/DX2 analytically ! ! D25 D(2,8,11,12) 70.826 calculate D2E/DX2 analytically ! ! D26 D(2,8,11,13) -174.7052 calculate D2E/DX2 analytically ! ! D27 D(2,8,11,14) -51.8042 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -54.5519 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 59.9169 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) -177.1821 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) 122.925 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,5) -0.3292 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,7) -26.6009 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -99.6055 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 99.313 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,5) 25.9879 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,7) -0.2838 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -73.2884 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 125.6301 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,5) -99.2987 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) -125.5704 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 161.425 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.3435 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,5) 98.7891 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,7) 72.5174 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.4872 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -161.5687 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 1.220046 0.769732 -0.288233 2 6 0 1.285714 -0.661723 -0.290686 3 1 0 1.771211 1.296914 -1.066866 4 1 0 1.882476 -1.133314 -1.071495 5 6 0 0.342509 1.433294 0.515411 6 1 0 0.181082 2.499235 0.421361 7 1 0 -0.009848 1.027588 1.458574 8 6 0 0.475198 -1.405818 0.511777 9 1 0 0.407829 -2.480968 0.411881 10 1 0 0.083211 -1.036827 1.453950 11 6 0 -1.454548 -0.740711 -0.253969 12 1 0 -1.225172 -1.300549 -1.152220 13 1 0 -1.905213 -1.330563 0.533824 14 6 0 -1.509253 0.620615 -0.254682 15 1 0 -2.013070 1.171831 0.529453 16 1 0 -1.330506 1.194317 -1.156167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432963 0.000000 3 H 1.089942 2.162041 0.000000 4 H 2.161920 1.090039 2.432778 0.000000 5 C 1.362435 2.434856 2.136209 3.387808 0.000000 6 H 2.138726 3.423285 2.487751 4.280044 1.082190 7 H 2.151851 2.755388 3.102024 3.827746 1.085500 8 C 2.434714 1.361822 3.387702 2.135753 2.842213 9 H 3.422997 2.138676 4.279941 2.488204 3.916176 10 H 2.755222 2.151853 3.827559 3.102344 2.655106 11 C 3.071818 2.741646 3.901056 3.458065 2.923638 12 H 3.318377 2.730364 3.966410 3.113191 3.565461 13 H 3.854123 3.362912 4.793948 4.118561 3.562513 14 C 2.733575 3.075309 3.446515 3.904776 2.163911 15 H 3.359067 3.862192 4.109095 4.801251 2.370087 16 H 2.727434 3.322431 3.104698 3.968411 2.377028 6 7 8 9 10 6 H 0.000000 7 H 1.810528 0.000000 8 C 3.917157 2.655778 0.000000 9 H 4.985371 3.685103 1.081880 0.000000 10 H 3.685045 2.066517 1.085126 1.810201 0.000000 11 C 3.691694 2.854268 2.180058 2.634445 2.317191 12 H 4.346500 3.703172 2.381434 2.550783 2.928060 13 H 4.362640 3.163613 2.381702 2.586207 2.210598 14 C 2.616005 2.312810 2.938016 3.706660 2.863997 15 H 2.566708 2.212910 3.582745 4.383779 3.182335 16 H 2.544858 2.934077 3.578171 4.357557 3.713396 11 12 13 14 15 11 C 0.000000 12 H 1.082999 0.000000 13 H 1.082424 1.818269 0.000000 14 C 1.362425 2.139427 2.141406 0.000000 15 H 2.140914 3.092163 2.504721 1.082838 0.000000 16 H 2.138617 2.497092 3.092148 1.083402 1.818712 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 1.220045 0.769733 -0.288233 2 6 0 1.285715 -0.661722 -0.290686 3 1 0 1.771210 1.296915 -1.066866 4 1 0 1.882477 -1.133312 -1.071495 5 6 0 0.342508 1.433294 0.515411 6 1 0 0.181080 2.499235 0.421361 7 1 0 -0.009849 1.027588 1.458574 8 6 0 0.475199 -1.405818 0.511777 9 1 0 0.407831 -2.480968 0.411881 10 1 0 0.083212 -1.036827 1.453950 11 6 0 -1.454547 -0.740712 -0.253969 12 1 0 -1.225171 -1.300550 -1.152220 13 1 0 -1.905212 -1.330565 0.533824 14 6 0 -1.509253 0.620614 -0.254682 15 1 0 -2.013071 1.171829 0.529453 16 1 0 -1.330507 1.194316 -1.156167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3613488 3.8128838 2.4247518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8474483323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.110666649626 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.76D-03 Max=2.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.90D-04 Max=5.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.27D-05 Max=8.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.51D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.65D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.55D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=9.96D-08 Max=9.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.91D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.05931 -0.95623 -0.93177 -0.80528 -0.75239 Alpha occ. eigenvalues -- -0.65902 -0.62053 -0.58887 -0.53490 -0.51433 Alpha occ. eigenvalues -- -0.50590 -0.46103 -0.45747 -0.43956 -0.42884 Alpha occ. eigenvalues -- -0.33246 -0.33071 Alpha virt. eigenvalues -- 0.01661 0.03571 0.09450 0.17908 0.19498 Alpha virt. eigenvalues -- 0.20998 0.21413 0.21672 0.21957 0.22268 Alpha virt. eigenvalues -- 0.22871 0.23644 0.23666 0.23911 0.24589 Alpha virt. eigenvalues -- 0.24595 0.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144477 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862717 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.276309 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863015 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848187 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.279031 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862782 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848052 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287144 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854707 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861710 0.000000 0.000000 0.000000 14 C 0.000000 4.285357 0.000000 0.000000 15 H 0.000000 0.000000 0.861617 0.000000 16 H 0.000000 0.000000 0.000000 0.854867 Mulliken charges: 1 1 C -0.147134 2 C -0.144477 3 H 0.137283 4 H 0.137107 5 C -0.276309 6 H 0.136985 7 H 0.151813 8 C -0.279031 9 H 0.137218 10 H 0.151948 11 C -0.287144 12 H 0.145293 13 H 0.138290 14 C -0.285357 15 H 0.138383 16 H 0.145133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009851 2 C -0.007370 5 C 0.012488 8 C 0.010135 11 C -0.003561 14 C -0.001841 APT charges: 1 1 C -0.147134 2 C -0.144477 3 H 0.137283 4 H 0.137107 5 C -0.276309 6 H 0.136985 7 H 0.151813 8 C -0.279031 9 H 0.137218 10 H 0.151948 11 C -0.287144 12 H 0.145293 13 H 0.138290 14 C -0.285357 15 H 0.138383 16 H 0.145133 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009851 2 C -0.007370 5 C 0.012488 8 C 0.010135 11 C -0.003561 14 C -0.001841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3841 Y= -0.0052 Z= 0.1418 Tot= 0.4095 N-N= 1.438474483323D+02 E-N=-2.456879731256D+02 KE=-2.102839028003D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.477 -0.511 57.908 -11.453 -0.548 25.632 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 -0.000001243 0.000064393 0.000008480 2 6 -0.000015098 -0.000061823 0.000007015 3 1 -0.000002180 -0.000016483 0.000000217 4 1 -0.000000341 0.000014178 -0.000004443 5 6 0.014793808 0.006477529 0.006138024 6 1 -0.000006955 -0.000004285 -0.000013863 7 1 0.000004662 -0.000001653 -0.000007217 8 6 0.014625269 -0.005009487 0.005799539 9 1 0.000002139 -0.000010080 0.000003328 10 1 -0.000006504 -0.000000741 0.000013425 11 6 -0.014608381 0.005025112 -0.005826376 12 1 -0.000006776 0.000015190 -0.000007295 13 1 0.000004976 0.000006037 0.000014387 14 6 -0.014808895 -0.006508118 -0.006168267 15 1 -0.000000219 -0.000003402 0.000005025 16 1 0.000025737 0.000013632 0.000038022 ------------------------------------------------------------------- Cartesian Forces: Max 0.014808895 RMS 0.004880746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014030817 RMS 0.002104792 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 --- -0.03331 0.00173 0.00655 0.00908 0.00950 Eigenvalues --- 0.01234 0.01359 0.01531 0.01697 0.01899 Eigenvalues --- 0.02113 0.02421 0.02537 0.02703 0.03179 Eigenvalues --- 0.03526 0.04171 0.04306 0.04507 0.05502 Eigenvalues --- 0.05902 0.06036 0.06694 0.08133 0.09365 Eigenvalues --- 0.10765 0.10957 0.12226 0.21727 0.22559 Eigenvalues --- 0.25003 0.26052 0.26458 0.27054 0.27203 Eigenvalues --- 0.27291 0.27691 0.27881 0.40330 0.58882 Eigenvalues --- 0.60336 0.67752 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D12 D9 1 -0.55045 -0.50220 0.23963 -0.20153 0.19871 D15 D47 A17 D42 R13 1 -0.16463 0.16181 -0.16172 -0.15719 -0.13468 RFO step: Lambda0=7.729329577D-03 Lambda=-2.22535352D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.02456853 RMS(Int)= 0.00143311 Iteration 2 RMS(Cart)= 0.00110035 RMS(Int)= 0.00086312 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00086312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70791 0.00095 0.00000 -0.04017 -0.03998 2.66793 R2 2.05969 -0.00001 0.00000 -0.00097 -0.00097 2.05872 R3 2.57463 0.00034 0.00000 0.03035 0.03048 2.60511 R4 2.05988 0.00000 0.00000 -0.00090 -0.00090 2.05897 R5 2.57347 0.00058 0.00000 0.03036 0.03043 2.60391 R6 2.04504 0.00000 0.00000 0.00084 0.00084 2.04588 R7 2.05130 -0.00078 0.00000 -0.00007 0.00056 2.05186 R8 4.08920 0.01403 0.00000 -0.14261 -0.14247 3.94673 R9 4.37058 0.00295 0.00000 0.01465 0.01423 4.38481 R10 2.04446 0.00001 0.00000 0.00086 0.00086 2.04531 R11 2.05059 -0.00014 0.00000 -0.00027 0.00049 2.05108 R12 4.11971 0.01216 0.00000 -0.15342 -0.15366 3.96606 R13 4.37886 0.00304 0.00000 0.00404 0.00378 4.38263 R14 4.17742 0.00152 0.00000 0.09380 0.09374 4.27116 R15 2.04657 0.00000 0.00000 0.00082 0.00082 2.04739 R16 2.04549 -0.00100 0.00000 0.00022 0.00033 2.04581 R17 2.57461 -0.00093 0.00000 0.03447 0.03428 2.60889 R18 2.04627 0.00000 0.00000 0.00070 0.00070 2.04697 R19 2.04733 -0.00002 0.00000 0.00071 0.00071 2.04804 A1 2.04741 0.00009 0.00000 0.01926 0.01939 2.06680 A2 2.11420 -0.00005 0.00000 -0.01199 -0.01234 2.10187 A3 2.10775 0.00003 0.00000 -0.00970 -0.00957 2.09817 A4 2.04710 -0.00003 0.00000 0.01911 0.01927 2.06636 A5 2.11477 0.00021 0.00000 -0.01165 -0.01206 2.10271 A6 2.10777 -0.00009 0.00000 -0.00987 -0.00971 2.09806 A7 2.12297 -0.00003 0.00000 -0.01382 -0.01438 2.10860 A8 2.14071 0.00089 0.00000 -0.01280 -0.01491 2.12579 A9 1.72982 0.00267 0.00000 0.02436 0.02457 1.75438 A10 1.97711 -0.00022 0.00000 -0.00113 -0.00325 1.97386 A11 1.78375 -0.00027 0.00000 -0.00710 -0.00715 1.77660 A12 2.12427 -0.00020 0.00000 -0.01460 -0.01513 2.10915 A13 2.14222 0.00038 0.00000 -0.01272 -0.01574 2.12648 A14 1.72456 0.00262 0.00000 0.02709 0.02737 1.75193 A15 1.97752 0.00015 0.00000 0.00053 -0.00078 1.97674 A16 1.78814 -0.00005 0.00000 -0.00894 -0.00915 1.77899 A17 1.48905 0.00402 0.00000 -0.06859 -0.06825 1.42080 A18 1.51691 0.00060 0.00000 0.06012 0.06115 1.57806 A19 1.51742 -0.00080 0.00000 0.04813 0.04824 1.56566 A20 1.91832 -0.00039 0.00000 0.00104 0.00089 1.91921 A21 1.98746 -0.00009 0.00000 0.06352 0.06334 2.05081 A22 1.72614 0.00035 0.00000 -0.00252 -0.00169 1.72445 A23 1.99340 -0.00021 0.00000 0.00184 -0.00186 1.99154 A24 2.12303 -0.00061 0.00000 -0.01769 -0.01968 2.10334 A25 2.12723 0.00099 0.00000 -0.01579 -0.01670 2.11053 A26 1.91847 -0.00122 0.00000 0.00040 0.00007 1.91854 A27 1.52004 0.00025 0.00000 0.05011 0.05056 1.57061 A28 1.52685 0.00081 0.00000 0.05942 0.06052 1.58736 A29 1.72076 -0.00007 0.00000 -0.00239 -0.00133 1.71943 A30 1.24046 0.00028 0.00000 0.04730 0.04738 1.28784 A31 2.00010 -0.00013 0.00000 0.06135 0.06109 2.06119 A32 2.12579 0.00063 0.00000 -0.01617 -0.01756 2.10824 A33 2.12107 -0.00052 0.00000 -0.01764 -0.01959 2.10149 A34 1.99299 -0.00003 0.00000 0.00048 -0.00291 1.99008 D1 -0.00047 0.00002 0.00000 0.00119 0.00117 0.00070 D2 -2.96721 -0.00048 0.00000 0.01746 0.01748 -2.94973 D3 2.96453 0.00044 0.00000 -0.01507 -0.01509 2.94944 D4 -0.00221 -0.00006 0.00000 0.00120 0.00122 -0.00099 D5 -2.98144 -0.00033 0.00000 0.01228 0.01225 -2.96919 D6 0.48969 -0.00269 0.00000 0.11738 0.11701 0.60670 D7 -1.05285 0.00124 0.00000 0.01540 0.01496 -1.03789 D8 -0.02253 0.00011 0.00000 -0.00165 -0.00140 -0.02393 D9 -2.83458 -0.00225 0.00000 0.10345 0.10336 -2.73122 D10 1.90607 0.00168 0.00000 0.00148 0.00131 1.90738 D11 2.97634 0.00080 0.00000 -0.01191 -0.01203 2.96430 D12 -0.48230 0.00214 0.00000 -0.11747 -0.11710 -0.59940 D13 1.04554 -0.00093 0.00000 -0.01447 -0.01401 1.03153 D14 0.01565 0.00028 0.00000 0.00206 0.00170 0.01735 D15 2.84020 0.00162 0.00000 -0.10350 -0.10337 2.73683 D16 -1.91514 -0.00146 0.00000 -0.00050 -0.00028 -1.91542 D17 0.91489 -0.00132 0.00000 -0.00086 -0.00075 0.91414 D18 3.05944 -0.00075 0.00000 0.00177 0.00125 3.06069 D19 -1.22729 -0.00086 0.00000 -0.00582 -0.00507 -1.23236 D20 3.10221 -0.00044 0.00000 -0.00906 -0.00955 3.09266 D21 -1.03643 0.00013 0.00000 -0.00643 -0.00756 -1.04398 D22 0.96002 0.00002 0.00000 -0.01402 -0.01387 0.94615 D23 2.07751 -0.00006 0.00000 0.07525 0.07489 2.15241 D24 -1.35702 0.00111 0.00000 -0.02458 -0.02504 -1.38206 D25 1.23615 0.00068 0.00000 0.00709 0.00618 1.24233 D26 -3.04918 0.00048 0.00000 -0.00008 -0.00016 -3.04934 D27 -0.90415 0.00116 0.00000 0.00218 0.00187 -0.90228 D28 -0.95211 -0.00009 0.00000 0.01566 0.01538 -0.93673 D29 1.04575 -0.00029 0.00000 0.00848 0.00904 1.05478 D30 -3.09241 0.00040 0.00000 0.01075 0.01107 -3.08134 D31 2.14545 0.00017 0.00000 0.01265 0.01421 2.15966 D32 -0.00575 0.00020 0.00000 -0.00074 -0.00069 -0.00644 D33 -0.46427 0.00070 0.00000 -0.00216 -0.00141 -0.46569 D34 -1.73844 0.00042 0.00000 -0.05691 -0.05628 -1.79473 D35 1.73334 0.00014 0.00000 0.06636 0.06633 1.79967 D36 0.45357 -0.00021 0.00000 0.00216 0.00136 0.45494 D37 -0.00495 0.00029 0.00000 0.00073 0.00064 -0.00431 D38 -1.27912 0.00001 0.00000 -0.05401 -0.05423 -1.33335 D39 2.19266 -0.00027 0.00000 0.06925 0.06838 2.26104 D40 -1.73309 -0.00001 0.00000 -0.06916 -0.06907 -1.80216 D41 -2.19162 0.00049 0.00000 -0.07059 -0.06980 -2.26141 D42 2.81740 0.00022 0.00000 -0.12533 -0.12467 2.69273 D43 0.00600 -0.00007 0.00000 -0.00206 -0.00206 0.00394 D44 1.72419 -0.00063 0.00000 0.05358 0.05299 1.77719 D45 1.26567 -0.00012 0.00000 0.05215 0.05227 1.31794 D46 -0.00850 -0.00040 0.00000 -0.00259 -0.00260 -0.01110 D47 -2.81991 -0.00068 0.00000 0.12067 0.12001 -2.69989 Item Value Threshold Converged? Maximum Force 0.014031 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 0.074751 0.001800 NO RMS Displacement 0.024729 0.001200 NO Predicted change in Energy= 3.272471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229476 0.760010 -0.289224 2 6 0 1.292926 -0.650368 -0.291959 3 1 0 1.783247 1.305400 -1.052595 4 1 0 1.894028 -1.140487 -1.057205 5 6 0 0.313862 1.416167 0.505478 6 1 0 0.148768 2.480758 0.398294 7 1 0 0.028458 1.037125 1.482116 8 6 0 0.441729 -1.389767 0.500150 9 1 0 0.369737 -2.463626 0.385737 10 1 0 0.118809 -1.040059 1.475590 11 6 0 -1.414991 -0.749262 -0.239501 12 1 0 -1.244835 -1.293829 -1.160541 13 1 0 -1.913785 -1.325641 0.529269 14 6 0 -1.471336 0.630150 -0.240952 15 1 0 -2.024984 1.163338 0.522283 16 1 0 -1.349442 1.183144 -1.165028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411807 0.000000 3 H 1.089426 2.154997 0.000000 4 H 2.154835 1.089561 2.448399 0.000000 5 C 1.378565 2.421784 2.144517 3.387533 0.000000 6 H 2.145130 3.404335 2.481545 4.275257 1.082635 7 H 2.157981 2.755695 3.094514 3.830209 1.085795 8 C 2.421817 1.377927 3.387420 2.143985 2.808851 9 H 3.403903 2.144634 4.274619 2.481178 3.882043 10 H 2.754705 2.157462 3.829263 3.094599 2.648058 11 C 3.045255 2.710230 3.887350 3.430934 2.869322 12 H 3.331616 2.758389 3.992108 3.144306 3.542490 13 H 3.860047 3.378373 4.805489 4.129240 3.532774 14 C 2.704363 3.046879 3.421555 3.889357 2.088519 15 H 3.378272 3.867951 4.123475 4.812592 2.352531 16 H 2.756246 3.332586 3.137089 3.991364 2.368854 6 7 8 9 10 6 H 0.000000 7 H 1.809205 0.000000 8 C 3.882933 2.650444 0.000000 9 H 4.949336 3.684260 1.082334 0.000000 10 H 3.682067 2.079158 1.085383 1.810328 0.000000 11 C 3.644880 2.870311 2.098747 2.552494 2.319190 12 H 4.315044 3.746766 2.368881 2.523142 2.978777 13 H 4.331277 3.203574 2.356567 2.555403 2.260203 14 C 2.541284 2.320339 2.879082 3.654277 2.874835 15 H 2.544831 2.270205 3.550142 4.348356 3.218633 16 H 2.524364 2.987859 3.549787 4.319651 3.751168 11 12 13 14 15 11 C 0.000000 12 H 1.083431 0.000000 13 H 1.082597 1.817681 0.000000 14 C 1.380563 2.144444 2.148051 0.000000 15 H 2.147194 3.078668 2.491472 1.083210 0.000000 16 H 2.143616 2.479185 3.079469 1.083779 1.817626 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 1.239248 0.742506 -0.278039 2 6 0 1.282990 -0.668623 -0.279768 3 1 0 1.807947 1.279785 -1.036170 4 1 0 1.884549 -1.167414 -1.039029 5 6 0 0.325261 1.411729 0.507588 6 1 0 0.176116 2.478481 0.398516 7 1 0 0.025155 1.037118 1.481525 8 6 0 0.413917 -1.395720 0.504276 9 1 0 0.328023 -2.468515 0.389470 10 1 0 0.086505 -1.041128 1.476450 11 6 0 -1.426426 -0.729621 -0.253476 12 1 0 -1.255007 -1.276895 -1.172677 13 1 0 -1.940641 -1.298652 0.510593 14 6 0 -1.463456 0.650443 -0.255856 15 1 0 -2.016945 1.191635 0.501840 16 1 0 -1.324913 1.201297 -1.178863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4257094 3.8995128 2.4724765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2839490027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000127 0.004926 0.006996 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112782351750 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0054 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 0.003448344 -0.006833724 -0.003721429 2 6 0.002953579 0.007142095 -0.003810011 3 1 0.000496840 0.000006868 0.000330567 4 1 0.000476572 0.000042063 0.000313573 5 6 -0.006882328 0.002141196 0.001854845 6 1 0.000262965 0.000232400 0.000112024 7 1 0.000665822 -0.000035299 0.000619549 8 6 -0.006763659 -0.002481242 0.001774373 9 1 0.000230064 -0.000216670 0.000220780 10 1 0.000771665 -0.000057797 0.000821417 11 6 0.003826052 -0.007818784 0.001053244 12 1 -0.000406473 -0.000176531 -0.000400926 13 1 -0.000890961 -0.000082906 -0.000001687 14 6 0.002727424 0.007930931 0.001158824 15 1 -0.000625168 0.000030009 -0.000003703 16 1 -0.000290737 0.000177391 -0.000321440 ------------------------------------------------------------------- Cartesian Forces: Max 0.007930931 RMS 0.002924516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007170312 RMS 0.001255010 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 --- -0.06144 0.00174 0.00683 0.00909 0.00951 Eigenvalues --- 0.01280 0.01359 0.01537 0.01702 0.01899 Eigenvalues --- 0.02112 0.02414 0.02648 0.02733 0.03191 Eigenvalues --- 0.03518 0.04195 0.04307 0.04638 0.05496 Eigenvalues --- 0.05897 0.06143 0.06686 0.08113 0.09426 Eigenvalues --- 0.10765 0.10955 0.12224 0.21698 0.22536 Eigenvalues --- 0.24987 0.26051 0.26455 0.27051 0.27200 Eigenvalues --- 0.27285 0.27690 0.27879 0.40033 0.58874 Eigenvalues --- 0.60325 0.67283 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D9 D12 1 -0.55315 -0.50929 0.22853 0.20076 -0.19290 A17 D15 D47 D42 R1 1 -0.16808 -0.16774 0.15149 -0.14701 -0.12956 RFO step: Lambda0=5.915741594D-04 Lambda=-3.40699662D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00829036 RMS(Int)= 0.00006685 Iteration 2 RMS(Cart)= 0.00005832 RMS(Int)= 0.00003606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66793 -0.00352 0.00000 -0.00063 -0.00060 2.66733 R2 2.05872 0.00002 0.00000 0.00058 0.00058 2.05930 R3 2.60511 0.00608 0.00000 0.00139 0.00140 2.60651 R4 2.05897 0.00002 0.00000 0.00043 0.00043 2.05940 R5 2.60391 0.00617 0.00000 0.00195 0.00196 2.60587 R6 2.04588 0.00018 0.00000 -0.00131 -0.00131 2.04458 R7 2.05186 0.00036 0.00000 -0.00033 -0.00031 2.05155 R8 3.94673 -0.00248 0.00000 0.05515 0.05518 4.00191 R9 4.38481 0.00003 0.00000 0.02308 0.02305 4.40786 R10 2.04531 0.00018 0.00000 -0.00093 -0.00093 2.04439 R11 2.05108 0.00029 0.00000 0.00012 0.00011 2.05119 R12 3.96606 -0.00241 0.00000 0.04465 0.04464 4.01069 R13 4.38263 -0.00029 0.00000 0.02905 0.02906 4.41170 R14 4.27116 0.00026 0.00000 0.02620 0.02619 4.29736 R15 2.04739 0.00037 0.00000 -0.00035 -0.00035 2.04704 R16 2.04581 0.00059 0.00000 0.00024 0.00023 2.04605 R17 2.60889 0.00717 0.00000 0.00095 0.00092 2.60981 R18 2.04697 0.00033 0.00000 -0.00056 -0.00056 2.04641 R19 2.04804 0.00033 0.00000 -0.00067 -0.00067 2.04737 A1 2.06680 -0.00032 0.00000 -0.00217 -0.00221 2.06459 A2 2.10187 0.00048 0.00000 0.00628 0.00624 2.10811 A3 2.09817 -0.00009 0.00000 -0.00134 -0.00138 2.09680 A4 2.06636 -0.00029 0.00000 -0.00193 -0.00196 2.06441 A5 2.10271 0.00041 0.00000 0.00569 0.00566 2.10837 A6 2.09806 -0.00006 0.00000 -0.00125 -0.00128 2.09678 A7 2.10860 0.00014 0.00000 0.00290 0.00291 2.11151 A8 2.12579 -0.00050 0.00000 -0.00058 -0.00070 2.12509 A9 1.75438 -0.00060 0.00000 -0.01165 -0.01164 1.74274 A10 1.97386 0.00005 0.00000 0.00522 0.00514 1.97900 A11 1.77660 0.00030 0.00000 0.00734 0.00731 1.78391 A12 2.10915 0.00022 0.00000 0.00290 0.00291 2.11206 A13 2.12648 -0.00023 0.00000 -0.00002 -0.00010 2.12638 A14 1.75193 -0.00055 0.00000 -0.01063 -0.01062 1.74131 A15 1.97674 -0.00018 0.00000 0.00205 0.00203 1.97877 A16 1.77899 0.00013 0.00000 0.00427 0.00426 1.78325 A17 1.42080 -0.00083 0.00000 0.00473 0.00475 1.42555 A18 1.57806 0.00013 0.00000 -0.00979 -0.00978 1.56828 A19 1.56566 0.00032 0.00000 -0.00395 -0.00394 1.56172 A20 1.91921 -0.00017 0.00000 -0.00174 -0.00175 1.91746 A21 2.05081 0.00026 0.00000 -0.01238 -0.01238 2.03843 A22 1.72445 -0.00020 0.00000 -0.00258 -0.00256 1.72190 A23 1.99154 0.00002 0.00000 0.00233 0.00227 1.99380 A24 2.10334 -0.00001 0.00000 0.00366 0.00360 2.10695 A25 2.11053 -0.00012 0.00000 0.00044 0.00043 2.11095 A26 1.91854 -0.00005 0.00000 -0.00011 -0.00013 1.91841 A27 1.57061 0.00021 0.00000 -0.00753 -0.00749 1.56311 A28 1.58736 0.00006 0.00000 -0.01726 -0.01722 1.57015 A29 1.71943 -0.00019 0.00000 0.00135 0.00141 1.72084 A30 1.28784 0.00023 0.00000 -0.00559 -0.00562 1.28222 A31 2.06119 0.00019 0.00000 -0.01991 -0.01992 2.04127 A32 2.10824 -0.00006 0.00000 0.00223 0.00217 2.11041 A33 2.10149 -0.00001 0.00000 0.00492 0.00480 2.10629 A34 1.99008 -0.00002 0.00000 0.00340 0.00324 1.99331 D1 0.00070 0.00000 0.00000 -0.00170 -0.00170 -0.00100 D2 -2.94973 -0.00032 0.00000 -0.01637 -0.01640 -2.96613 D3 2.94944 0.00034 0.00000 0.01432 0.01434 2.96378 D4 -0.00099 0.00003 0.00000 -0.00035 -0.00036 -0.00134 D5 -2.96919 -0.00036 0.00000 -0.00602 -0.00604 -2.97524 D6 0.60670 0.00049 0.00000 -0.02806 -0.02807 0.57863 D7 -1.03789 -0.00036 0.00000 -0.00394 -0.00401 -1.04190 D8 -0.02393 -0.00002 0.00000 0.01022 0.01023 -0.01370 D9 -2.73122 0.00082 0.00000 -0.01182 -0.01180 -2.74302 D10 1.90738 -0.00002 0.00000 0.01230 0.01226 1.91963 D11 2.96430 0.00022 0.00000 0.00841 0.00844 2.97274 D12 -0.59940 -0.00036 0.00000 0.02292 0.02294 -0.57646 D13 1.03153 0.00035 0.00000 0.00942 0.00947 1.04100 D14 0.01735 -0.00008 0.00000 -0.00647 -0.00648 0.01087 D15 2.73683 -0.00066 0.00000 0.00803 0.00803 2.74486 D16 -1.91542 0.00005 0.00000 -0.00546 -0.00544 -1.92087 D17 0.91414 -0.00011 0.00000 -0.00428 -0.00427 0.90988 D18 3.06069 -0.00010 0.00000 -0.00513 -0.00515 3.05553 D19 -1.23236 -0.00011 0.00000 -0.00199 -0.00196 -1.23432 D20 3.09266 -0.00008 0.00000 -0.00287 -0.00289 3.08976 D21 -1.04398 -0.00006 0.00000 -0.00372 -0.00378 -1.04776 D22 0.94615 -0.00008 0.00000 -0.00058 -0.00058 0.94557 D23 2.15241 0.00004 0.00000 -0.01740 -0.01739 2.13502 D24 -1.38206 -0.00040 0.00000 -0.00366 -0.00366 -1.38572 D25 1.24233 0.00013 0.00000 -0.00526 -0.00526 1.23707 D26 -3.04934 0.00015 0.00000 -0.00292 -0.00293 -3.05227 D27 -0.90228 0.00012 0.00000 -0.00455 -0.00454 -0.90682 D28 -0.93673 0.00005 0.00000 -0.00590 -0.00590 -0.94263 D29 1.05478 0.00007 0.00000 -0.00357 -0.00356 1.05122 D30 -3.08134 0.00004 0.00000 -0.00519 -0.00517 -3.08651 D31 2.15966 0.00015 0.00000 -0.00518 -0.00514 2.15452 D32 -0.00644 -0.00002 0.00000 0.00466 0.00465 -0.00178 D33 -0.46569 -0.00007 0.00000 0.00746 0.00744 -0.45824 D34 -1.79473 -0.00022 0.00000 0.01317 0.01316 -1.78157 D35 1.79967 0.00001 0.00000 -0.01478 -0.01481 1.78485 D36 0.45494 0.00009 0.00000 -0.00005 -0.00003 0.45491 D37 -0.00431 0.00005 0.00000 0.00275 0.00276 -0.00155 D38 -1.33335 -0.00011 0.00000 0.00846 0.00847 -1.32488 D39 2.26104 0.00012 0.00000 -0.01949 -0.01950 2.24154 D40 -1.80216 -0.00007 0.00000 0.01641 0.01643 -1.78574 D41 -2.26141 -0.00011 0.00000 0.01921 0.01922 -2.24219 D42 2.69273 -0.00027 0.00000 0.02492 0.02493 2.71766 D43 0.00394 -0.00004 0.00000 -0.00303 -0.00304 0.00090 D44 1.77719 0.00021 0.00000 -0.00134 -0.00133 1.77586 D45 1.31794 0.00016 0.00000 0.00146 0.00146 1.31940 D46 -0.01110 0.00001 0.00000 0.00717 0.00717 -0.00393 D47 -2.69989 0.00024 0.00000 -0.02078 -0.02080 -2.72069 Item Value Threshold Converged? Maximum Force 0.007170 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.032005 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy= 1.274048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227511 0.760232 -0.292401 2 6 0 1.289489 -0.649894 -0.294785 3 1 0 1.786440 1.303087 -1.054261 4 1 0 1.893093 -1.138924 -1.059085 5 6 0 0.323971 1.425814 0.509535 6 1 0 0.165705 2.491006 0.405039 7 1 0 0.028374 1.039371 1.480040 8 6 0 0.449375 -1.394953 0.505618 9 1 0 0.383118 -2.469224 0.396368 10 1 0 0.120131 -1.039749 1.477015 11 6 0 -1.428313 -0.752000 -0.246278 12 1 0 -1.244421 -1.297244 -1.164057 13 1 0 -1.923520 -1.330959 0.523047 14 6 0 -1.486705 0.627815 -0.245037 15 1 0 -2.032261 1.160937 0.523629 16 1 0 -1.350321 1.187739 -1.162473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411489 0.000000 3 H 1.089735 2.153578 0.000000 4 H 2.153508 1.089790 2.444343 0.000000 5 C 1.379306 2.426461 2.144606 3.391252 0.000000 6 H 2.146959 3.408503 2.483444 4.278307 1.081944 7 H 2.158100 2.755726 3.095646 3.830051 1.085631 8 C 2.426346 1.378967 3.391222 2.144334 2.823555 9 H 3.408342 2.146897 4.278314 2.483559 3.897131 10 H 2.756276 2.158393 3.830512 3.095970 2.656420 11 C 3.056530 2.720151 3.900110 3.441235 2.895621 12 H 3.332183 2.755974 3.994983 3.143259 3.560309 13 H 3.868725 3.384690 4.815590 4.136006 3.556852 14 C 2.717857 3.056512 3.438650 3.899624 2.117717 15 H 3.384167 3.870779 4.134299 4.816923 2.371115 16 H 2.754089 3.331422 3.140746 3.992966 2.378138 6 7 8 9 10 6 H 0.000000 7 H 1.811555 0.000000 8 C 3.897597 2.655686 0.000000 9 H 4.965000 3.689231 1.081843 0.000000 10 H 3.690181 2.081145 1.085441 1.811177 0.000000 11 C 3.671811 2.882901 2.122368 2.577427 2.334570 12 H 4.336053 3.751136 2.380401 2.541131 2.983885 13 H 4.357316 3.216238 2.373821 2.575320 2.274064 14 C 2.573817 2.332538 2.898875 3.674138 2.885854 15 H 2.571809 2.275021 3.562501 4.362147 3.222539 16 H 2.540459 2.984240 3.562545 4.336839 3.753775 11 12 13 14 15 11 C 0.000000 12 H 1.083247 0.000000 13 H 1.082721 1.818964 0.000000 14 C 1.381051 2.146893 2.148851 0.000000 15 H 2.148683 3.084093 2.494268 1.082912 0.000000 16 H 2.146645 2.487238 3.084376 1.083422 1.818983 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 1.252864 0.717175 -0.285645 2 6 0 1.266357 -0.694249 -0.286448 3 1 0 1.834489 1.239692 -1.044731 4 1 0 1.857182 -1.204545 -1.046820 5 6 0 0.368135 1.414264 0.510475 6 1 0 0.247173 2.484154 0.404142 7 1 0 0.053859 1.039240 1.479590 8 6 0 0.396547 -1.409148 0.509730 9 1 0 0.294039 -2.480625 0.401031 10 1 0 0.074125 -1.041806 1.478899 11 6 0 -1.453582 -0.702858 -0.253567 12 1 0 -1.283264 -1.255076 -1.169795 13 1 0 -1.972808 -1.263639 0.513383 14 6 0 -1.464527 0.678150 -0.253861 15 1 0 -1.995850 1.230521 0.511175 16 1 0 -1.303709 1.232078 -1.170979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3939293 3.8594208 2.4517647 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0038801311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000353 -0.002133 0.010110 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112846020938 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0054 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 -0.000495045 0.001409381 0.000516568 2 6 -0.000318897 -0.001388553 0.000478510 3 1 -0.000084137 0.000000226 -0.000073834 4 1 -0.000071464 -0.000005878 -0.000063415 5 6 0.001799858 -0.000021315 0.000146963 6 1 -0.000134699 -0.000088287 -0.000065721 7 1 -0.000139079 0.000015308 -0.000105101 8 6 0.001547809 0.000077906 0.000077649 9 1 -0.000089218 0.000046640 -0.000053649 10 1 -0.000126335 0.000035302 -0.000098954 11 6 -0.001226197 0.001328896 -0.000450339 12 1 0.000141795 0.000004758 0.000103605 13 1 0.000169863 -0.000011382 0.000012920 14 6 -0.001301065 -0.001415917 -0.000550037 15 1 0.000222175 0.000016843 0.000020855 16 1 0.000104635 -0.000003927 0.000103983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799858 RMS 0.000614974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009128 RMS 0.000235577 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08094 0.00196 0.00735 0.00917 0.00947 Eigenvalues --- 0.01265 0.01366 0.01537 0.01701 0.01908 Eigenvalues --- 0.02113 0.02467 0.02637 0.02757 0.03190 Eigenvalues --- 0.03553 0.04193 0.04320 0.04726 0.05503 Eigenvalues --- 0.05899 0.06170 0.06684 0.08123 0.09548 Eigenvalues --- 0.10765 0.10958 0.12229 0.21705 0.22543 Eigenvalues --- 0.24991 0.26051 0.26457 0.27052 0.27201 Eigenvalues --- 0.27287 0.27690 0.27880 0.40185 0.58877 Eigenvalues --- 0.60328 0.67359 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D9 D12 1 -0.56396 -0.50841 0.22315 0.19193 -0.18396 A17 D15 D42 D47 R1 1 -0.15954 -0.15517 -0.14565 0.14488 -0.14091 RFO step: Lambda0=3.924093460D-05 Lambda=-1.09069431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183954 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66733 0.00092 0.00000 -0.00062 -0.00062 2.66671 R2 2.05930 0.00001 0.00000 -0.00015 -0.00015 2.05915 R3 2.60651 -0.00085 0.00000 0.00089 0.00089 2.60740 R4 2.05940 0.00001 0.00000 -0.00018 -0.00018 2.05922 R5 2.60587 -0.00076 0.00000 0.00114 0.00114 2.60701 R6 2.04458 -0.00006 0.00000 0.00006 0.00006 2.04463 R7 2.05155 -0.00009 0.00000 -0.00003 -0.00003 2.05151 R8 4.00191 0.00100 0.00000 -0.00851 -0.00851 3.99340 R9 4.40786 0.00012 0.00000 -0.00030 -0.00030 4.40755 R10 2.04439 -0.00004 0.00000 0.00010 0.00010 2.04449 R11 2.05119 -0.00004 0.00000 0.00013 0.00013 2.05132 R12 4.01069 0.00086 0.00000 -0.01176 -0.01176 3.99893 R13 4.41170 0.00019 0.00000 -0.00313 -0.00313 4.40857 R14 4.29736 0.00001 0.00000 0.00026 0.00026 4.29762 R15 2.04704 -0.00007 0.00000 0.00006 0.00006 2.04710 R16 2.04605 -0.00013 0.00000 0.00007 0.00007 2.04612 R17 2.60981 -0.00101 0.00000 0.00119 0.00119 2.61100 R18 2.04641 -0.00009 0.00000 -0.00008 -0.00008 2.04632 R19 2.04737 -0.00008 0.00000 -0.00005 -0.00005 2.04732 A1 2.06459 0.00006 0.00000 0.00083 0.00083 2.06542 A2 2.10811 -0.00011 0.00000 -0.00134 -0.00134 2.10677 A3 2.09680 0.00003 0.00000 0.00008 0.00008 2.09688 A4 2.06441 0.00006 0.00000 0.00089 0.00089 2.06530 A5 2.10837 -0.00010 0.00000 -0.00141 -0.00141 2.10695 A6 2.09678 0.00003 0.00000 0.00009 0.00009 2.09687 A7 2.11151 -0.00002 0.00000 -0.00053 -0.00052 2.11098 A8 2.12509 0.00016 0.00000 -0.00003 -0.00004 2.12505 A9 1.74274 0.00020 0.00000 0.00172 0.00172 1.74446 A10 1.97900 -0.00002 0.00000 -0.00056 -0.00056 1.97844 A11 1.78391 -0.00012 0.00000 -0.00270 -0.00270 1.78121 A12 2.11206 -0.00004 0.00000 -0.00081 -0.00081 2.11125 A13 2.12638 0.00005 0.00000 -0.00086 -0.00087 2.12551 A14 1.74131 0.00018 0.00000 0.00256 0.00256 1.74387 A15 1.97877 0.00005 0.00000 -0.00006 -0.00006 1.97871 A16 1.78325 -0.00005 0.00000 -0.00198 -0.00198 1.78127 A17 1.42555 0.00027 0.00000 -0.00379 -0.00379 1.42176 A18 1.56828 -0.00004 0.00000 0.00312 0.00313 1.57141 A19 1.56172 -0.00010 0.00000 0.00183 0.00183 1.56355 A20 1.91746 0.00004 0.00000 0.00040 0.00040 1.91786 A21 2.03843 -0.00008 0.00000 0.00356 0.00356 2.04198 A22 1.72190 0.00006 0.00000 0.00009 0.00009 1.72199 A23 1.99380 -0.00002 0.00000 -0.00051 -0.00052 1.99328 A24 2.10695 0.00001 0.00000 -0.00095 -0.00095 2.10599 A25 2.11095 0.00004 0.00000 -0.00065 -0.00065 2.11030 A26 1.91841 -0.00004 0.00000 -0.00041 -0.00042 1.91799 A27 1.56311 -0.00006 0.00000 0.00114 0.00114 1.56426 A28 1.57015 -0.00001 0.00000 0.00340 0.00340 1.57355 A29 1.72084 0.00003 0.00000 -0.00041 -0.00040 1.72044 A30 1.28222 -0.00006 0.00000 0.00094 0.00094 1.28315 A31 2.04127 -0.00007 0.00000 0.00344 0.00344 2.04471 A32 2.11041 0.00004 0.00000 -0.00042 -0.00042 2.10999 A33 2.10629 0.00002 0.00000 -0.00080 -0.00081 2.10548 A34 1.99331 -0.00002 0.00000 -0.00040 -0.00040 1.99291 D1 -0.00100 0.00001 0.00000 0.00077 0.00077 -0.00023 D2 -2.96613 0.00005 0.00000 0.00347 0.00347 -2.96266 D3 2.96378 -0.00005 0.00000 -0.00192 -0.00192 2.96187 D4 -0.00134 0.00000 0.00000 0.00078 0.00078 -0.00056 D5 -2.97524 0.00013 0.00000 0.00302 0.00302 -2.97221 D6 0.57863 -0.00020 0.00000 0.00641 0.00641 0.58504 D7 -1.04190 0.00010 0.00000 0.00069 0.00068 -1.04122 D8 -0.01370 0.00007 0.00000 0.00036 0.00036 -0.01335 D9 -2.74302 -0.00026 0.00000 0.00374 0.00375 -2.73928 D10 1.91963 0.00005 0.00000 -0.00198 -0.00198 1.91765 D11 2.97274 -0.00004 0.00000 -0.00215 -0.00215 2.97059 D12 -0.57646 0.00014 0.00000 -0.00726 -0.00726 -0.58372 D13 1.04100 -0.00009 0.00000 -0.00118 -0.00118 1.03982 D14 0.01087 0.00001 0.00000 0.00052 0.00052 0.01139 D15 2.74486 0.00018 0.00000 -0.00459 -0.00459 2.74027 D16 -1.92087 -0.00005 0.00000 0.00149 0.00149 -1.91938 D17 0.90988 0.00001 0.00000 0.00068 0.00068 0.91055 D18 3.05553 0.00002 0.00000 0.00062 0.00061 3.05615 D19 -1.23432 0.00000 0.00000 0.00018 0.00019 -1.23413 D20 3.08976 0.00002 0.00000 -0.00021 -0.00021 3.08955 D21 -1.04776 0.00003 0.00000 -0.00027 -0.00027 -1.04804 D22 0.94557 0.00001 0.00000 -0.00070 -0.00070 0.94487 D23 2.13502 -0.00001 0.00000 0.00569 0.00569 2.14071 D24 -1.38572 0.00014 0.00000 0.00079 0.00079 -1.38493 D25 1.23707 0.00000 0.00000 0.00038 0.00038 1.23745 D26 -3.05227 -0.00002 0.00000 -0.00018 -0.00018 -3.05245 D27 -0.90682 0.00000 0.00000 -0.00002 -0.00002 -0.90684 D28 -0.94263 -0.00001 0.00000 0.00099 0.00099 -0.94164 D29 1.05122 -0.00003 0.00000 0.00043 0.00043 1.05165 D30 -3.08651 -0.00002 0.00000 0.00059 0.00059 -3.08592 D31 2.15452 -0.00004 0.00000 0.00036 0.00037 2.15489 D32 -0.00178 0.00001 0.00000 -0.00032 -0.00032 -0.00210 D33 -0.45824 0.00004 0.00000 -0.00042 -0.00042 -0.45866 D34 -1.78157 0.00009 0.00000 -0.00127 -0.00127 -1.78284 D35 1.78485 -0.00002 0.00000 0.00330 0.00330 1.78815 D36 0.45491 -0.00002 0.00000 0.00014 0.00014 0.45505 D37 -0.00155 0.00001 0.00000 0.00005 0.00005 -0.00151 D38 -1.32488 0.00006 0.00000 -0.00081 -0.00081 -1.32569 D39 2.24154 -0.00005 0.00000 0.00376 0.00376 2.24530 D40 -1.78574 0.00003 0.00000 -0.00408 -0.00407 -1.78981 D41 -2.24219 0.00005 0.00000 -0.00417 -0.00417 -2.24637 D42 2.71766 0.00011 0.00000 -0.00503 -0.00503 2.71264 D43 0.00090 0.00000 0.00000 -0.00046 -0.00046 0.00044 D44 1.77586 -0.00007 0.00000 0.00195 0.00195 1.77781 D45 1.31940 -0.00004 0.00000 0.00186 0.00186 1.32125 D46 -0.00393 0.00001 0.00000 0.00100 0.00100 -0.00293 D47 -2.72069 -0.00009 0.00000 0.00557 0.00557 -2.71512 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.008204 0.001800 NO RMS Displacement 0.001840 0.001200 NO Predicted change in Energy= 1.417652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228365 0.760155 -0.292031 2 6 0 1.290228 -0.649647 -0.294488 3 1 0 1.786313 1.303727 -1.053988 4 1 0 1.893408 -1.139509 -1.058452 5 6 0 0.322502 1.424304 0.509279 6 1 0 0.161801 2.489017 0.403307 7 1 0 0.030024 1.039549 1.481379 8 6 0 0.446827 -1.393462 0.504656 9 1 0 0.378776 -2.467544 0.394100 10 1 0 0.121223 -1.039240 1.477713 11 6 0 -1.425244 -0.752336 -0.245255 12 1 0 -1.244489 -1.297020 -1.164028 13 1 0 -1.922338 -1.330754 0.523312 14 6 0 -1.484083 0.628093 -0.244358 15 1 0 -2.030940 1.160778 0.523624 16 1 0 -1.350706 1.186943 -1.162858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411161 0.000000 3 H 1.089658 2.153743 0.000000 4 H 2.153696 1.089693 2.445586 0.000000 5 C 1.379775 2.425657 2.145014 3.390968 0.000000 6 H 2.147095 3.407562 2.483477 4.278014 1.081974 7 H 2.158487 2.755939 3.095549 3.830305 1.085614 8 C 2.425609 1.379572 3.390932 2.144853 2.820512 9 H 3.407436 2.147009 4.277920 2.483484 3.893959 10 H 2.756009 2.158484 3.830343 3.095614 2.654700 11 C 3.054743 2.717859 3.898146 3.438698 2.891661 12 H 3.332769 2.756806 3.995216 3.143621 3.558234 13 H 3.868283 3.384270 4.814816 4.135030 3.553850 14 C 2.716079 3.054821 3.436200 3.898026 2.113214 15 H 3.383616 3.870027 4.132882 4.816097 2.368194 16 H 2.755375 3.331916 3.141080 3.993439 2.377396 6 7 8 9 10 6 H 0.000000 7 H 1.811232 0.000000 8 C 3.894246 2.654667 0.000000 9 H 4.961316 3.688293 1.081899 0.000000 10 H 3.688440 2.080792 1.085510 1.811244 0.000000 11 C 3.666839 2.882693 2.116142 2.570059 2.332915 12 H 4.332236 3.752614 2.377889 2.536312 2.985032 13 H 4.353009 3.216822 2.370068 2.569847 2.274204 14 C 2.567380 2.332377 2.894152 3.668902 2.884880 15 H 2.566477 2.275865 3.558628 4.357549 3.222138 16 H 2.536917 2.986659 3.559525 4.332494 3.754342 11 12 13 14 15 11 C 0.000000 12 H 1.083281 0.000000 13 H 1.082758 1.818718 0.000000 14 C 1.381682 2.146918 2.149062 0.000000 15 H 2.148964 3.083415 2.493898 1.082868 0.000000 16 H 2.146708 2.486233 3.083623 1.083395 1.818687 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 1.255153 0.714214 -0.284669 2 6 0 1.265385 -0.696909 -0.285296 3 1 0 1.837509 1.236049 -1.043553 4 1 0 1.855125 -1.209473 -1.044845 5 6 0 0.369079 1.412072 0.510093 6 1 0 0.248143 2.481819 0.402003 7 1 0 0.056474 1.039495 1.480671 8 6 0 0.390205 -1.408360 0.509132 9 1 0 0.283595 -2.479369 0.399228 10 1 0 0.071540 -1.041243 1.479704 11 6 0 -1.452287 -0.700089 -0.253518 12 1 0 -1.285691 -1.252172 -1.170550 13 1 0 -1.975148 -1.258966 0.512405 14 6 0 -1.460561 0.681568 -0.254402 15 1 0 -1.992476 1.234870 0.509486 16 1 0 -1.300919 1.234013 -1.172587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993635 3.8661942 2.4556044 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0475301689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 0.000395 0.001129 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860411591 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 1.0054 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 0.000016473 -0.000052679 -0.000042737 2 6 0.000043799 0.000080021 -0.000081887 3 1 0.000009896 0.000002257 0.000006822 4 1 0.000008535 -0.000000412 0.000005237 5 6 0.000008288 0.000055794 0.000055721 6 1 -0.000003070 -0.000007019 -0.000005461 7 1 0.000000673 -0.000000357 -0.000006958 8 6 -0.000090377 -0.000057990 0.000044510 9 1 0.000008907 -0.000006320 0.000012720 10 1 0.000010498 0.000002886 0.000013069 11 6 0.000019537 -0.000077298 0.000005732 12 1 0.000025202 -0.000000240 -0.000000428 13 1 -0.000013057 -0.000000780 -0.000003161 14 6 -0.000092542 0.000061957 -0.000025604 15 1 0.000023376 -0.000002975 0.000010148 16 1 0.000023863 0.000003155 0.000012276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092542 RMS 0.000036029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107234 RMS 0.000015785 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08187 0.00189 0.00685 0.00884 0.00919 Eigenvalues --- 0.01245 0.01367 0.01532 0.01692 0.01899 Eigenvalues --- 0.02110 0.02452 0.02634 0.02778 0.03178 Eigenvalues --- 0.03552 0.04185 0.04324 0.04797 0.05504 Eigenvalues --- 0.05896 0.06180 0.06668 0.08119 0.09637 Eigenvalues --- 0.10762 0.10957 0.12230 0.21703 0.22541 Eigenvalues --- 0.24991 0.26051 0.26458 0.27052 0.27201 Eigenvalues --- 0.27288 0.27690 0.27881 0.40448 0.58874 Eigenvalues --- 0.60327 0.67527 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D9 D12 1 -0.55913 -0.51643 0.22031 0.18771 -0.18399 A17 D15 R13 D47 R1 1 -0.15964 -0.15458 -0.14575 0.14229 -0.14152 RFO step: Lambda0=2.731564717D-09 Lambda=-2.84355495D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066455 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.00002 0.00000 -0.00004 -0.00004 2.66667 R2 2.05915 0.00000 0.00000 0.00001 0.00001 2.05916 R3 2.60740 0.00006 0.00000 0.00002 0.00002 2.60742 R4 2.05922 0.00000 0.00000 -0.00003 -0.00003 2.05919 R5 2.60701 0.00011 0.00000 0.00024 0.00024 2.60725 R6 2.04463 -0.00001 0.00000 -0.00006 -0.00006 2.04457 R7 2.05151 0.00000 0.00000 -0.00007 -0.00007 2.05144 R8 3.99340 0.00002 0.00000 0.00170 0.00170 3.99510 R9 4.40755 0.00000 0.00000 0.00038 0.00038 4.40793 R10 2.04449 0.00000 0.00000 0.00002 0.00002 2.04451 R11 2.05132 0.00000 0.00000 0.00005 0.00005 2.05137 R12 3.99893 -0.00002 0.00000 -0.00166 -0.00166 3.99727 R13 4.40857 0.00000 0.00000 -0.00001 -0.00001 4.40856 R14 4.29762 0.00000 0.00000 0.00152 0.00152 4.29914 R15 2.04710 0.00000 0.00000 0.00005 0.00005 2.04715 R16 2.04612 0.00001 0.00000 0.00003 0.00003 2.04615 R17 2.61100 0.00008 0.00000 0.00010 0.00010 2.61110 R18 2.04632 -0.00001 0.00000 -0.00009 -0.00009 2.04624 R19 2.04732 -0.00001 0.00000 -0.00008 -0.00008 2.04724 A1 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A2 2.10677 0.00001 0.00000 0.00004 0.00004 2.10680 A3 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A4 2.06530 0.00000 0.00000 0.00011 0.00011 2.06541 A5 2.10695 0.00000 0.00000 -0.00009 -0.00009 2.10686 A6 2.09687 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11098 0.00000 0.00000 0.00007 0.00007 2.11105 A8 2.12505 0.00000 0.00000 0.00011 0.00011 2.12516 A9 1.74446 -0.00001 0.00000 -0.00017 -0.00017 1.74429 A10 1.97844 0.00000 0.00000 0.00012 0.00012 1.97856 A11 1.78121 0.00000 0.00000 0.00000 0.00000 1.78121 A12 2.11125 0.00000 0.00000 -0.00008 -0.00008 2.11117 A13 2.12551 -0.00001 0.00000 -0.00021 -0.00021 2.12529 A14 1.74387 -0.00001 0.00000 0.00015 0.00015 1.74402 A15 1.97871 0.00000 0.00000 -0.00003 -0.00003 1.97868 A16 1.78127 0.00001 0.00000 -0.00006 -0.00006 1.78121 A17 1.42176 -0.00001 0.00000 -0.00122 -0.00122 1.42054 A18 1.57141 -0.00001 0.00000 0.00052 0.00052 1.57192 A19 1.56355 0.00000 0.00000 0.00025 0.00025 1.56380 A20 1.91786 0.00000 0.00000 0.00002 0.00002 1.91788 A21 2.04198 0.00000 0.00000 0.00070 0.00070 2.04268 A22 1.72199 0.00000 0.00000 -0.00056 -0.00056 1.72143 A23 1.99328 0.00000 0.00000 -0.00006 -0.00006 1.99322 A24 2.10599 0.00000 0.00000 -0.00017 -0.00017 2.10582 A25 2.11030 0.00000 0.00000 -0.00008 -0.00008 2.11022 A26 1.91799 0.00000 0.00000 -0.00006 -0.00006 1.91793 A27 1.56426 0.00000 0.00000 -0.00006 -0.00006 1.56419 A28 1.57355 -0.00001 0.00000 -0.00093 -0.00093 1.57261 A29 1.72044 0.00000 0.00000 0.00048 0.00048 1.72092 A30 1.28315 0.00000 0.00000 -0.00046 -0.00046 1.28269 A31 2.04471 -0.00001 0.00000 -0.00111 -0.00111 2.04360 A32 2.10999 0.00000 0.00000 0.00008 0.00008 2.11007 A33 2.10548 0.00001 0.00000 0.00016 0.00016 2.10564 A34 1.99291 0.00000 0.00000 0.00019 0.00019 1.99311 D1 -0.00023 0.00000 0.00000 0.00015 0.00015 -0.00008 D2 -2.96266 -0.00001 0.00000 0.00006 0.00006 -2.96259 D3 2.96187 0.00001 0.00000 0.00044 0.00044 2.96230 D4 -0.00056 0.00000 0.00000 0.00035 0.00035 -0.00021 D5 -2.97221 0.00000 0.00000 0.00048 0.00048 -2.97174 D6 0.58504 -0.00001 0.00000 -0.00040 -0.00040 0.58464 D7 -1.04122 0.00000 0.00000 0.00039 0.00039 -1.04083 D8 -0.01335 0.00001 0.00000 0.00078 0.00078 -0.01257 D9 -2.73928 0.00000 0.00000 -0.00010 -0.00010 -2.73938 D10 1.91765 0.00001 0.00000 0.00069 0.00069 1.91834 D11 2.97059 0.00001 0.00000 0.00048 0.00048 2.97107 D12 -0.58372 0.00000 0.00000 -0.00049 -0.00049 -0.58420 D13 1.03982 0.00001 0.00000 0.00049 0.00049 1.04031 D14 0.01139 0.00000 0.00000 0.00038 0.00038 0.01177 D15 2.74027 -0.00001 0.00000 -0.00058 -0.00058 2.73969 D16 -1.91938 0.00000 0.00000 0.00039 0.00039 -1.91899 D17 0.91055 0.00000 0.00000 -0.00120 -0.00120 0.90935 D18 3.05615 0.00000 0.00000 -0.00116 -0.00116 3.05499 D19 -1.23413 0.00000 0.00000 -0.00096 -0.00096 -1.23509 D20 3.08955 0.00000 0.00000 -0.00119 -0.00119 3.08836 D21 -1.04804 0.00000 0.00000 -0.00115 -0.00115 -1.04918 D22 0.94487 0.00000 0.00000 -0.00095 -0.00095 0.94392 D23 2.14071 0.00000 0.00000 0.00102 0.00101 2.14172 D24 -1.38493 -0.00001 0.00000 0.00011 0.00011 -1.38482 D25 1.23745 0.00000 0.00000 -0.00126 -0.00126 1.23619 D26 -3.05245 0.00000 0.00000 -0.00133 -0.00133 -3.05377 D27 -0.90684 0.00000 0.00000 -0.00130 -0.00130 -0.90814 D28 -0.94164 0.00000 0.00000 -0.00120 -0.00120 -0.94284 D29 1.05165 0.00000 0.00000 -0.00127 -0.00127 1.05038 D30 -3.08592 0.00000 0.00000 -0.00124 -0.00124 -3.08717 D31 2.15489 0.00000 0.00000 -0.00125 -0.00125 2.15364 D32 -0.00210 0.00000 0.00000 0.00142 0.00142 -0.00069 D33 -0.45866 0.00000 0.00000 0.00123 0.00123 -0.45742 D34 -1.78284 0.00001 0.00000 0.00150 0.00150 -1.78134 D35 1.78815 -0.00001 0.00000 0.00027 0.00027 1.78842 D36 0.45505 0.00000 0.00000 0.00116 0.00116 0.45620 D37 -0.00151 0.00000 0.00000 0.00098 0.00098 -0.00053 D38 -1.32569 0.00001 0.00000 0.00124 0.00124 -1.32445 D39 2.24530 -0.00001 0.00000 0.00001 0.00001 2.24531 D40 -1.78981 0.00001 0.00000 0.00083 0.00083 -1.78898 D41 -2.24637 0.00001 0.00000 0.00065 0.00065 -2.24571 D42 2.71264 0.00001 0.00000 0.00091 0.00091 2.71355 D43 0.00044 0.00000 0.00000 -0.00031 -0.00031 0.00013 D44 1.77781 0.00001 0.00000 0.00171 0.00171 1.77952 D45 1.32125 0.00001 0.00000 0.00153 0.00153 1.32278 D46 -0.00293 0.00001 0.00000 0.00180 0.00179 -0.00113 D47 -2.71512 -0.00001 0.00000 0.00057 0.00057 -2.71456 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.408094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228517 0.760149 -0.292247 2 6 0 1.290020 -0.649648 -0.294483 3 1 0 1.786637 1.303491 -1.054249 4 1 0 1.893190 -1.139875 -1.058197 5 6 0 0.323022 1.424712 0.509153 6 1 0 0.162231 2.489337 0.402775 7 1 0 0.030325 1.040141 1.481217 8 6 0 0.446206 -1.393089 0.504792 9 1 0 0.378208 -2.467232 0.394687 10 1 0 0.121071 -1.038550 1.477921 11 6 0 -1.424921 -0.752724 -0.245646 12 1 0 -1.243780 -1.296609 -1.164848 13 1 0 -1.922478 -1.331839 0.522122 14 6 0 -1.484510 0.627724 -0.243923 15 1 0 -2.030973 1.159732 0.524742 16 1 0 -1.351099 1.187334 -1.161904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089663 2.153746 0.000000 4 H 2.153731 1.089677 2.445691 0.000000 5 C 1.379786 2.425673 2.145015 3.391035 0.000000 6 H 2.147118 3.407536 2.483515 4.278065 1.081940 7 H 2.158526 2.755963 3.095573 3.830321 1.085576 8 C 2.425637 1.379698 3.391004 2.144951 2.820496 9 H 3.407475 2.147083 4.278018 2.483529 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054781 2.717336 3.898200 3.438020 2.892448 12 H 3.332257 2.756127 3.994518 3.142694 3.558474 13 H 3.868899 3.384135 4.815333 4.134438 3.555420 14 C 2.716687 3.054873 3.437105 3.898244 2.114116 15 H 3.383994 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654614 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811256 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753053 2.377616 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568185 2.332578 2.893428 3.668281 2.884286 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753735 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381735 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818727 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 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993074 3.8660794 2.4555708 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467412174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000085 0.000012 0.002026 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860218598 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0054 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 -0.000002259 -0.000037261 -0.000011985 2 6 0.000011393 0.000053601 -0.000033697 3 1 0.000004358 0.000000104 0.000003252 4 1 0.000002905 0.000000993 0.000001668 5 6 -0.000001923 0.000015503 0.000012298 6 1 0.000001724 -0.000000978 0.000000172 7 1 0.000003332 -0.000000846 -0.000000612 8 6 -0.000044888 -0.000020805 0.000011765 9 1 0.000007142 -0.000004769 0.000007699 10 1 0.000000918 0.000000991 0.000004986 11 6 0.000016563 -0.000034385 0.000004643 12 1 0.000014905 -0.000001232 -0.000001830 13 1 -0.000007603 0.000000845 0.000002444 14 6 -0.000025088 0.000027175 -0.000009193 15 1 0.000010271 -0.000000138 0.000006579 16 1 0.000008249 0.000001202 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053601 RMS 0.000016020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041200 RMS 0.000007094 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08164 0.00198 0.00614 0.00803 0.00911 Eigenvalues --- 0.01228 0.01367 0.01528 0.01686 0.01892 Eigenvalues --- 0.02103 0.02422 0.02606 0.02791 0.03169 Eigenvalues --- 0.03545 0.04180 0.04326 0.04835 0.05505 Eigenvalues --- 0.05894 0.06168 0.06661 0.08114 0.09720 Eigenvalues --- 0.10762 0.10957 0.12232 0.21702 0.22541 Eigenvalues --- 0.24992 0.26051 0.26459 0.27052 0.27201 Eigenvalues --- 0.27287 0.27690 0.27880 0.40709 0.58862 Eigenvalues --- 0.60327 0.67701 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D12 D9 1 -0.55057 -0.52677 0.21889 -0.18727 0.18458 A17 D15 R13 D47 R1 1 -0.16406 -0.15510 -0.15040 0.14479 -0.14018 RFO step: Lambda0=5.050500747D-09 Lambda=-8.24942880D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039753 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R2 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R3 2.60742 0.00001 0.00000 -0.00004 -0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60725 0.00004 0.00000 0.00012 0.00012 2.60737 R6 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 3.99510 0.00000 0.00000 0.00116 0.00116 3.99626 R9 4.40793 0.00000 0.00000 0.00047 0.00047 4.40840 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 3.99727 -0.00002 0.00000 -0.00101 -0.00101 3.99626 R13 4.40856 0.00000 0.00000 -0.00022 -0.00022 4.40834 R14 4.29914 0.00000 0.00000 0.00066 0.00066 4.29980 R15 2.04715 0.00000 0.00000 0.00004 0.00004 2.04720 R16 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 R17 2.61110 0.00003 0.00000 0.00004 0.00004 2.61113 R18 2.04624 0.00000 0.00000 -0.00004 -0.00004 2.04619 R19 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10680 0.00001 0.00000 0.00005 0.00005 2.10685 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A4 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A7 2.11105 0.00000 0.00000 0.00007 0.00007 2.11112 A8 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A9 1.74429 -0.00001 0.00000 -0.00028 -0.00028 1.74401 A10 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A11 1.78121 0.00000 0.00000 0.00012 0.00012 1.78133 A12 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A13 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12522 A14 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A15 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97861 A16 1.78121 0.00000 0.00000 0.00015 0.00015 1.78135 A17 1.42054 -0.00001 0.00000 -0.00060 -0.00060 1.41994 A18 1.57192 0.00000 0.00000 0.00021 0.00021 1.57213 A19 1.56380 0.00000 0.00000 0.00017 0.00017 1.56397 A20 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A21 2.04268 0.00000 0.00000 0.00033 0.00033 2.04302 A22 1.72143 0.00000 0.00000 -0.00033 -0.00033 1.72110 A23 1.99322 0.00000 0.00000 0.00001 0.00001 1.99323 A24 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A25 2.11022 0.00000 0.00000 -0.00008 -0.00008 2.11014 A26 1.91793 0.00000 0.00000 -0.00002 -0.00002 1.91791 A27 1.56419 0.00000 0.00000 -0.00020 -0.00020 1.56399 A28 1.57261 0.00000 0.00000 -0.00052 -0.00052 1.57209 A29 1.72092 0.00000 0.00000 0.00026 0.00026 1.72118 A30 1.28269 0.00000 0.00000 -0.00039 -0.00039 1.28230 A31 2.04360 0.00000 0.00000 -0.00064 -0.00064 2.04296 A32 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A33 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A34 1.99311 0.00000 0.00000 0.00014 0.00014 1.99324 D1 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00005 D2 -2.96259 -0.00001 0.00000 0.00004 0.00004 -2.96255 D3 2.96230 0.00001 0.00000 0.00035 0.00035 2.96266 D4 -0.00021 0.00000 0.00000 0.00027 0.00027 0.00005 D5 -2.97174 0.00000 0.00000 0.00015 0.00015 -2.97159 D6 0.58464 0.00000 0.00000 -0.00038 -0.00038 0.58426 D7 -1.04083 0.00000 0.00000 0.00013 0.00013 -1.04070 D8 -0.01257 0.00000 0.00000 0.00038 0.00038 -0.01219 D9 -2.73938 0.00000 0.00000 -0.00015 -0.00015 -2.73953 D10 1.91834 0.00000 0.00000 0.00036 0.00036 1.91870 D11 2.97107 0.00001 0.00000 0.00051 0.00051 2.97158 D12 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D13 1.04031 0.00001 0.00000 0.00035 0.00035 1.04066 D14 0.01177 0.00000 0.00000 0.00041 0.00041 0.01218 D15 2.73969 0.00000 0.00000 -0.00014 -0.00014 2.73954 D16 -1.91899 0.00000 0.00000 0.00026 0.00026 -1.91873 D17 0.90935 0.00000 0.00000 -0.00062 -0.00062 0.90873 D18 3.05499 0.00000 0.00000 -0.00064 -0.00064 3.05436 D19 -1.23509 0.00000 0.00000 -0.00050 -0.00050 -1.23559 D20 3.08836 0.00000 0.00000 -0.00060 -0.00060 3.08776 D21 -1.04918 0.00000 0.00000 -0.00063 -0.00063 -1.04981 D22 0.94392 0.00000 0.00000 -0.00048 -0.00048 0.94344 D23 2.14172 0.00000 0.00000 0.00042 0.00042 2.14214 D24 -1.38482 -0.00001 0.00000 -0.00009 -0.00009 -1.38491 D25 1.23619 0.00000 0.00000 -0.00075 -0.00075 1.23544 D26 -3.05377 0.00000 0.00000 -0.00074 -0.00074 -3.05451 D27 -0.90814 0.00000 0.00000 -0.00075 -0.00075 -0.90889 D28 -0.94284 0.00000 0.00000 -0.00075 -0.00075 -0.94359 D29 1.05038 0.00000 0.00000 -0.00074 -0.00074 1.04964 D30 -3.08717 0.00000 0.00000 -0.00075 -0.00075 -3.08792 D31 2.15364 0.00000 0.00000 -0.00067 -0.00067 2.15297 D32 -0.00069 0.00000 0.00000 0.00078 0.00078 0.00009 D33 -0.45742 0.00000 0.00000 0.00072 0.00072 -0.45670 D34 -1.78134 0.00000 0.00000 0.00102 0.00102 -1.78032 D35 1.78842 0.00000 0.00000 0.00016 0.00016 1.78858 D36 0.45620 0.00000 0.00000 0.00066 0.00066 0.45686 D37 -0.00053 0.00000 0.00000 0.00060 0.00060 0.00007 D38 -1.32445 0.00000 0.00000 0.00090 0.00090 -1.32355 D39 2.24531 0.00000 0.00000 0.00004 0.00004 2.24535 D40 -1.78898 0.00001 0.00000 0.00055 0.00055 -1.78843 D41 -2.24571 0.00001 0.00000 0.00049 0.00049 -2.24522 D42 2.71355 0.00001 0.00000 0.00079 0.00079 2.71434 D43 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D44 1.77952 0.00000 0.00000 0.00096 0.00096 1.78048 D45 1.32278 0.00000 0.00000 0.00090 0.00090 1.32368 D46 -0.00113 0.00000 0.00000 0.00120 0.00120 0.00006 D47 -2.71456 0.00000 0.00000 0.00034 0.00034 -2.71422 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-3.872201D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1141 -DE/DX = 0.0 ! ! R9 R(7,14) 2.3326 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1153 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(10,13) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7109 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3392 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7143 -DE/DX = 0.0 ! ! A6 A(4,2,8) 120.1415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7626 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3631 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0559 -DE/DX = 0.0 ! ! A12 A(2,8,9) 120.9612 -DE/DX = 0.0 ! ! A13 A(2,8,10) 121.7704 -DE/DX = 0.0 ! ! A14 A(2,8,11) 99.9247 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3698 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0556 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3912 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0646 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5994 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0371 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6306 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2031 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6546 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9068 -DE/DX = 0.0 ! ! A26 A(5,14,11) 109.8894 -DE/DX = 0.0 ! ! A27 A(5,14,15) 89.6216 -DE/DX = 0.0 ! ! A28 A(5,14,16) 90.1041 -DE/DX = 0.0 ! ! A29 A(7,14,11) 98.6013 -DE/DX = 0.0 ! ! A30 A(7,14,15) 73.4927 -DE/DX = 0.0 ! ! A31 A(7,14,16) 117.0897 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8979 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6443 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.1965 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0045 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.7441 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7274 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.0122 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -170.268 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 33.4973 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -59.6351 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.7203 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -156.955 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 109.9126 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 170.2297 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -33.4722 -DE/DX = 0.0 ! ! D13 D(1,2,8,11) 59.6055 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6744 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 156.9725 -DE/DX = 0.0 ! ! D16 D(4,2,8,11) -109.9498 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.1019 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 175.0381 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -70.7655 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.95 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -60.1138 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 54.0826 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) 122.7117 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) -79.3441 -DE/DX = 0.0 ! ! D25 D(2,8,11,12) 70.8285 -DE/DX = 0.0 ! ! D26 D(2,8,11,13) -174.9682 -DE/DX = 0.0 ! ! D27 D(2,8,11,14) -52.0324 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -54.0208 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 60.1824 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) -176.8817 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) 123.3943 -DE/DX = 0.0 ! ! D32 D(8,11,14,5) -0.0394 -DE/DX = 0.0 ! ! D33 D(8,11,14,7) -26.2084 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.0633 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.469 -DE/DX = 0.0 ! ! D36 D(10,11,14,5) 26.1386 -DE/DX = 0.0 ! ! D37 D(10,11,14,7) -0.0304 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -75.8854 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 128.647 -DE/DX = 0.0 ! ! D40 D(12,11,14,5) -102.501 -DE/DX = 0.0 ! ! D41 D(12,11,14,7) -128.67 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4751 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0074 -DE/DX = 0.0 ! ! D44 D(13,11,14,5) 101.959 -DE/DX = 0.0 ! ! D45 D(13,11,14,7) 75.79 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.065 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228517 0.760149 -0.292247 2 6 0 1.290020 -0.649648 -0.294483 3 1 0 1.786637 1.303491 -1.054249 4 1 0 1.893190 -1.139875 -1.058197 5 6 0 0.323022 1.424712 0.509153 6 1 0 0.162231 2.489337 0.402775 7 1 0 0.030325 1.040141 1.481217 8 6 0 0.446206 -1.393089 0.504792 9 1 0 0.378208 -2.467232 0.394687 10 1 0 0.121071 -1.038550 1.477921 11 6 0 -1.424921 -0.752724 -0.245646 12 1 0 -1.243780 -1.296609 -1.164848 13 1 0 -1.922478 -1.331839 0.522122 14 6 0 -1.484510 0.627724 -0.243923 15 1 0 -2.030973 1.159732 0.524742 16 1 0 -1.351099 1.187334 -1.161904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089663 2.153746 0.000000 4 H 2.153731 1.089677 2.445691 0.000000 5 C 1.379786 2.425673 2.145015 3.391035 0.000000 6 H 2.147118 3.407536 2.483515 4.278065 1.081940 7 H 2.158526 2.755963 3.095573 3.830321 1.085576 8 C 2.425637 1.379698 3.391004 2.144951 2.820496 9 H 3.407475 2.147083 4.278018 2.483529 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054781 2.717336 3.898200 3.438020 2.892448 12 H 3.332257 2.756127 3.994518 3.142694 3.558474 13 H 3.868899 3.384135 4.815333 4.134438 3.555420 14 C 2.716687 3.054873 3.437105 3.898244 2.114116 15 H 3.383994 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654614 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811256 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753053 2.377616 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568185 2.332578 2.893428 3.668281 2.884286 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753735 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381735 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818727 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 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993074 3.8660794 2.4555708 ********************************************************************** 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) Virtual (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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862492 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850800 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280386 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862559 0.000000 0.000000 0.000000 14 C 0.000000 4.280266 0.000000 0.000000 15 H 0.000000 0.000000 0.862547 0.000000 16 H 0.000000 0.000000 0.000000 0.856156 Mulliken charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137508 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149200 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280386 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016489 2 C -0.016303 5 C 0.015514 8 C 0.015337 11 C 0.000912 14 C 0.001030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0007 Z= 0.1475 Tot= 0.5523 N-N= 1.440467412174D+02 E-N=-2.461434107100D+02 KE=-2.102709344361D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C6H10|CT1515|26-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.2285172018,0.7601486463,-0.2922 472127|C,1.2900198489,-0.6496481901,-0.294482929|H,1.7866365393,1.3034 906128,-1.0542491042|H,1.8931901605,-1.1398748447,-1.0581966217|C,0.32 30219352,1.4247123473,0.5091531067|H,0.1622306651,2.489336698,0.402775 3062|H,0.0303247185,1.0401411735,1.4812168369|C,0.4462063989,-1.393089 4534,0.5047921902|H,0.3782078679,-2.4672316972,0.3946870906|H,0.121071 0562,-1.0385497903,1.4779211957|C,-1.4249207726,-0.7527243669,-0.24564 59696|H,-1.2437801311,-1.2966093162,-1.1648476312|H,-1.9224776675,-1.3 318392834,0.5221216331|C,-1.4845099133,0.6277235981,-0.2439230926|H,-2 .0309726256,1.1597324392,0.5247423643|H,-1.3510992821,1.1873344271,-1. 1619041626||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.775 e-009|RMSF=1.602e-005|Dipole=-0.2088163,-0.0088439,0.0593782|PG=C01 [X (C6H10)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:44:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2285172018,0.7601486463,-0.2922472127 C,0,1.2900198489,-0.6496481901,-0.294482929 H,0,1.7866365393,1.3034906128,-1.0542491042 H,0,1.8931901605,-1.1398748447,-1.0581966217 C,0,0.3230219352,1.4247123473,0.5091531067 H,0,0.1622306651,2.489336698,0.4027753062 H,0,0.0303247185,1.0401411735,1.4812168369 C,0,0.4462063989,-1.3930894534,0.5047921902 H,0,0.3782078679,-2.4672316972,0.3946870906 H,0,0.1210710562,-1.0385497903,1.4779211957 C,0,-1.4249207726,-0.7527243669,-0.2456459696 H,0,-1.2437801311,-1.2966093162,-1.1648476312 H,0,-1.9224776675,-1.3318392834,0.5221216331 C,0,-1.4845099133,0.6277235981,-0.2439230926 H,0,-2.0309726256,1.1597324392,0.5247423643 H,0,-1.3510992821,1.1873344271,-1.1619041626 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3797 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1141 calculate D2E/DX2 analytically ! ! R9 R(7,14) 2.3326 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1153 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3329 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.275 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7109 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1412 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3392 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7143 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.1415 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9545 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7626 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3631 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0559 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 120.9612 calculate D2E/DX2 analytically ! ! A13 A(2,8,10) 121.7704 calculate D2E/DX2 analytically ! ! A14 A(2,8,11) 99.9247 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3698 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.0556 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 81.3912 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.0646 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.5994 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 117.0371 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6306 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2031 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6546 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9068 calculate D2E/DX2 analytically ! ! A26 A(5,14,11) 109.8894 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 89.6216 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 90.1041 calculate D2E/DX2 analytically ! ! A29 A(7,14,11) 98.6013 calculate D2E/DX2 analytically ! ! A30 A(7,14,15) 73.4927 calculate D2E/DX2 analytically ! ! A31 A(7,14,16) 117.0897 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.8979 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6443 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1965 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0045 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.7441 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.7274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.0122 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -170.268 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 33.4973 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -59.6351 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.7203 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -156.955 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 109.9126 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 170.2297 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -33.4722 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,11) 59.6055 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.6744 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 156.9725 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,11) -109.9498 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.1019 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 175.0381 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -70.7655 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 176.95 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -60.1138 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 54.0826 calculate D2E/DX2 analytically ! ! D23 D(2,8,10,13) 122.7117 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) -79.3441 calculate D2E/DX2 analytically ! ! D25 D(2,8,11,12) 70.8285 calculate D2E/DX2 analytically ! ! D26 D(2,8,11,13) -174.9682 calculate D2E/DX2 analytically ! ! D27 D(2,8,11,14) -52.0324 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -54.0208 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 60.1824 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) -176.8817 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) 123.3943 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,5) -0.0394 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,7) -26.2084 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.0633 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 102.469 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,5) 26.1386 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,7) -0.0304 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -75.8854 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 128.647 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,5) -102.501 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,7) -128.67 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.4751 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0074 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,5) 101.959 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,7) 75.79 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.065 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5326 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 1.228517 0.760149 -0.292247 2 6 0 1.290020 -0.649648 -0.294483 3 1 0 1.786637 1.303491 -1.054249 4 1 0 1.893190 -1.139875 -1.058197 5 6 0 0.323022 1.424712 0.509153 6 1 0 0.162231 2.489337 0.402775 7 1 0 0.030325 1.040141 1.481217 8 6 0 0.446206 -1.393089 0.504792 9 1 0 0.378208 -2.467232 0.394687 10 1 0 0.121071 -1.038550 1.477921 11 6 0 -1.424921 -0.752724 -0.245646 12 1 0 -1.243780 -1.296609 -1.164848 13 1 0 -1.922478 -1.331839 0.522122 14 6 0 -1.484510 0.627724 -0.243923 15 1 0 -2.030973 1.159732 0.524742 16 1 0 -1.351099 1.187334 -1.161904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089663 2.153746 0.000000 4 H 2.153731 1.089677 2.445691 0.000000 5 C 1.379786 2.425673 2.145015 3.391035 0.000000 6 H 2.147118 3.407536 2.483515 4.278065 1.081940 7 H 2.158526 2.755963 3.095573 3.830321 1.085576 8 C 2.425637 1.379698 3.391004 2.144951 2.820496 9 H 3.407475 2.147083 4.278018 2.483529 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054781 2.717336 3.898200 3.438020 2.892448 12 H 3.332257 2.756127 3.994518 3.142694 3.558474 13 H 3.868899 3.384135 4.815333 4.134438 3.555420 14 C 2.716687 3.054873 3.437105 3.898244 2.114116 15 H 3.383994 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654614 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811256 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753053 2.377616 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568185 2.332578 2.893428 3.668281 2.884286 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753735 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381735 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818727 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 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993074 3.8660794 2.4555708 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0467412174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Cyclohexene opt to TS PM6 2-1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860218599 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.55D-07 Max=2.31D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.02D-08 Max=8.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280386 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862559 0.000000 0.000000 0.000000 14 C 0.000000 4.280266 0.000000 0.000000 15 H 0.000000 0.000000 0.862547 0.000000 16 H 0.000000 0.000000 0.000000 0.856156 Mulliken charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280386 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016489 2 C -0.016303 5 C 0.015514 8 C 0.015337 11 C 0.000912 14 C 0.001030 APT charges: 1 1 C -0.194676 2 C -0.194028 3 H 0.154316 4 H 0.154233 5 C -0.219533 6 H 0.154929 7 H 0.122212 8 C -0.219996 9 H 0.154901 10 H 0.122268 11 C -0.303781 12 H 0.135718 13 H 0.150664 14 C -0.303692 15 H 0.150705 16 H 0.135683 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040360 2 C -0.039795 5 C 0.057609 8 C 0.057174 11 C -0.017399 14 C -0.017304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0007 Z= 0.1475 Tot= 0.5523 N-N= 1.440467412174D+02 E-N=-2.461434107134D+02 KE=-2.102709344299D+01 Exact polarizability: 62.766 -0.012 67.153 -6.713 -0.023 33.557 Approx polarizability: 52.484 -0.014 60.146 -7.641 -0.026 24.969 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 --- -948.7815 -2.3844 -1.2691 -0.2718 -0.0062 1.8737 Low frequencies --- 2.7778 144.9756 200.5671 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5121487 4.9017031 3.6315872 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 -- -948.7815 144.9756 200.5671 Red. masses -- 6.8311 2.0451 4.7290 Frc consts -- 3.6230 0.0253 0.1121 IR Inten -- 15.7109 0.5768 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 3 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 4 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 7 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.2568 355.0460 406.8631 Red. masses -- 2.6564 2.7484 2.0298 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4118 0.6351 1.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 3 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 4 1 0.33 0.04 0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 5 6 -0.03 0.07 -0.16 0.01 0.22 -0.01 -0.05 -0.01 -0.06 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.3951 592.4063 661.9655 Red. masses -- 3.6310 2.3565 1.0870 Frc consts -- 0.4673 0.4873 0.2806 IR Inten -- 3.5568 3.2335 5.9982 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 2 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 3 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 4 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 5 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 7 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 8 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 9 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9669 796.8091 863.1534 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7781 0.0028 9.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 3 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 4 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 5 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 1 -0.31 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 7 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9608 924.2242 926.9999 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9082 26.7636 0.8791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 3 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 4 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 7 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 16 17 18 A A A Frequencies -- 954.7004 973.5355 1035.6168 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4584 2.0792 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 3 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 4 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 5 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 6 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 7 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8473 1092.2274 1092.7346 Red. masses -- 1.4825 1.2259 1.3167 Frc consts -- 0.9590 0.8617 0.9263 IR Inten -- 10.1461 98.8405 14.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 0.01 0.01 0.01 2 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.00 3 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 0.05 0.03 4 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 0.09 -0.04 5 6 -0.01 0.10 -0.04 0.03 0.01 0.03 -0.08 -0.04 -0.05 6 1 -0.39 0.05 0.28 -0.13 -0.03 -0.11 0.39 0.04 0.14 7 1 0.15 -0.31 -0.10 -0.21 0.00 -0.06 0.42 0.15 0.18 8 6 0.01 0.10 0.04 0.07 -0.03 0.06 0.04 -0.03 0.02 9 1 0.39 0.05 -0.28 -0.34 0.05 -0.17 -0.21 0.01 -0.04 10 1 -0.15 -0.31 0.10 -0.42 0.09 -0.15 -0.19 0.11 -0.10 11 6 0.03 0.00 0.01 0.07 -0.01 0.03 0.07 -0.01 0.01 12 1 -0.20 0.04 -0.05 -0.46 0.08 -0.12 -0.19 -0.02 -0.03 13 1 -0.13 0.01 -0.08 -0.37 0.10 -0.19 -0.14 0.06 -0.07 14 6 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.10 -0.01 -0.03 15 1 0.13 0.02 0.08 -0.20 -0.04 -0.11 0.35 0.11 0.18 16 1 0.20 0.04 0.05 -0.23 -0.08 -0.08 0.45 0.04 0.10 22 23 24 A A A Frequencies -- 1132.4124 1176.4402 1247.8554 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3244 3.2345 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 3 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 4 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 6 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0763 1306.1374 1324.1583 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1893 0.3232 23.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 4 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2305 1388.7141 1444.0115 Red. masses -- 1.1035 2.1697 3.9009 Frc consts -- 1.1470 2.4653 4.7924 IR Inten -- 9.6761 15.5429 1.3729 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 2 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 3 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 4 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 5 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9559 1609.8268 2704.6679 Red. masses -- 8.9499 7.0501 1.0872 Frc consts -- 13.5999 10.7648 4.6858 IR Inten -- 1.5986 0.1673 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 2 6 0.13 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 3 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 4 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 6 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 7 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 8 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 9 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 10 1 -0.11 0.13 0.01 -0.10 0.16 0.09 -0.05 0.04 0.13 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7158 2711.7488 2735.7948 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4366 10.0147 86.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 4 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 7 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.02 0.01 0.06 0.00 10 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 0.06 0.07 -0.08 -0.24 -0.29 0.35 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0766 2758.4462 2762.5972 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.8943 90.8404 28.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 4 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 7 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 10 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7524 2771.6772 2774.1512 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9676 24.8174 140.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 4 1 -0.34 0.29 0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 5 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 6 1 -0.01 0.09 -0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 7 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.01 -0.11 -0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 10 1 -0.07 0.07 0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 0.03 -0.11 -0.19 0.07 -0.22 -0.37 13 1 0.07 0.08 -0.11 -0.12 -0.12 0.17 -0.21 -0.22 0.31 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 0.21 -0.22 -0.30 16 1 -0.03 -0.10 0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 410.23303 466.81431 734.95791 X 0.99964 -0.00114 -0.02685 Y 0.00114 1.00000 -0.00009 Z 0.02685 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39931 3.86608 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09346 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.59 288.57 391.72 510.83 585.38 (Kelvin) 672.48 852.34 952.42 1025.80 1146.43 1241.88 1291.96 1329.75 1333.74 1373.60 1400.70 1490.02 1507.62 1571.47 1572.20 1629.29 1692.63 1795.38 1867.64 1879.24 1905.17 1911.03 1998.05 2077.61 2310.61 2316.18 3891.41 3897.23 3901.60 3936.19 3959.62 3968.78 3974.76 3976.42 3987.82 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129145D-45 -45.888921 -105.663146 Total V=0 0.357211D+14 13.552925 31.206762 Vib (Bot) 0.329015D-58 -58.482784 -134.661586 Vib (Bot) 1 0.140064D+01 0.146326 0.336928 Vib (Bot) 2 0.993942D+00 -0.002639 -0.006077 Vib (Bot) 3 0.709031D+00 -0.149335 -0.343856 Vib (Bot) 4 0.517940D+00 -0.285721 -0.657896 Vib (Bot) 5 0.435863D+00 -0.360650 -0.830428 Vib (Bot) 6 0.361672D+00 -0.441685 -1.017016 Vib (Bot) 7 0.254023D+00 -0.595127 -1.370331 Vib (V=0) 0.910044D+01 0.959062 2.208322 Vib (V=0) 1 0.198721D+01 0.298243 0.686731 Vib (V=0) 2 0.161262D+01 0.207532 0.477859 Vib (V=0) 3 0.136760D+01 0.135958 0.313055 Vib (V=0) 4 0.121990D+01 0.086326 0.198772 Vib (V=0) 5 0.116331D+01 0.065694 0.151267 Vib (V=0) 6 0.111710D+01 0.048090 0.110732 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002262 -0.000037255 -0.000011983 2 6 0.000011392 0.000053595 -0.000033695 3 1 0.000004358 0.000000104 0.000003252 4 1 0.000002905 0.000000993 0.000001668 5 6 -0.000001917 0.000015504 0.000012297 6 1 0.000001724 -0.000000979 0.000000172 7 1 0.000003331 -0.000000846 -0.000000613 8 6 -0.000044881 -0.000020804 0.000011766 9 1 0.000007142 -0.000004770 0.000007699 10 1 0.000000917 0.000000992 0.000004986 11 6 0.000016559 -0.000034381 0.000004641 12 1 0.000014906 -0.000001232 -0.000001829 13 1 -0.000007602 0.000000845 0.000002443 14 6 -0.000025092 0.000027169 -0.000009195 15 1 0.000010271 -0.000000138 0.000006579 16 1 0.000008250 0.000001202 0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053595 RMS 0.000016018 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041197 RMS 0.000007093 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 --- -0.09131 0.00164 0.00616 0.00752 0.01017 Eigenvalues --- 0.01229 0.01522 0.01627 0.01869 0.02017 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03913 0.04279 0.04495 0.04598 0.05592 Eigenvalues --- 0.06032 0.06101 0.06876 0.08285 0.09888 Eigenvalues --- 0.10820 0.10937 0.12412 0.21574 0.22378 Eigenvalues --- 0.24869 0.26004 0.26487 0.26987 0.27083 Eigenvalues --- 0.27194 0.27698 0.27824 0.39933 0.54370 Eigenvalues --- 0.55812 0.63933 Eigenvectors required to have negative eigenvalues: R8 R12 D6 D9 D12 1 -0.56933 -0.51721 0.21227 0.19269 -0.17144 A17 R1 R17 D15 R3 1 -0.16752 -0.15593 0.15366 -0.15358 0.13793 Angle between quadratic step and forces= 74.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036461 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R2 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R3 2.60742 0.00001 0.00000 -0.00004 -0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60725 0.00004 0.00000 0.00013 0.00013 2.60738 R6 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 3.99510 0.00000 0.00000 0.00116 0.00116 3.99626 R9 4.40793 0.00000 0.00000 0.00045 0.00045 4.40839 R10 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 3.99727 -0.00002 0.00000 -0.00101 -0.00101 3.99626 R13 4.40856 0.00000 0.00000 -0.00018 -0.00018 4.40839 R14 4.29914 0.00000 0.00000 0.00072 0.00072 4.29987 R15 2.04715 0.00000 0.00000 0.00004 0.00004 2.04720 R16 2.04615 0.00001 0.00000 0.00004 0.00004 2.04619 R17 2.61110 0.00003 0.00000 0.00004 0.00004 2.61114 R18 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R19 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10680 0.00001 0.00000 0.00004 0.00004 2.10684 A3 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A4 2.06541 0.00000 0.00000 0.00005 0.00005 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A7 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A8 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A9 1.74429 -0.00001 0.00000 -0.00028 -0.00028 1.74401 A10 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A11 1.78121 0.00000 0.00000 0.00013 0.00013 1.78134 A12 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A13 2.12529 0.00000 0.00000 -0.00009 -0.00009 2.12521 A14 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A15 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A16 1.78121 0.00000 0.00000 0.00014 0.00014 1.78134 A17 1.42054 -0.00001 0.00000 -0.00060 -0.00060 1.41994 A18 1.57192 0.00000 0.00000 0.00016 0.00016 1.57209 A19 1.56380 0.00000 0.00000 0.00020 0.00020 1.56401 A20 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A21 2.04268 0.00000 0.00000 0.00028 0.00028 2.04296 A22 1.72143 0.00000 0.00000 -0.00030 -0.00030 1.72113 A23 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A24 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A25 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A26 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A27 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A28 1.57261 0.00000 0.00000 -0.00053 -0.00053 1.57209 A29 1.72092 0.00000 0.00000 0.00021 0.00021 1.72113 A30 1.28269 0.00000 0.00000 -0.00034 -0.00034 1.28235 A31 2.04360 0.00000 0.00000 -0.00063 -0.00063 2.04297 A32 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A33 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A34 1.99311 0.00000 0.00000 0.00014 0.00014 1.99325 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96259 -0.00001 0.00000 -0.00002 -0.00002 -2.96261 D3 2.96230 0.00001 0.00000 0.00031 0.00031 2.96261 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D6 0.58464 0.00000 0.00000 -0.00039 -0.00039 0.58425 D7 -1.04083 0.00000 0.00000 0.00014 0.00014 -1.04069 D8 -0.01257 0.00000 0.00000 0.00038 0.00038 -0.01219 D9 -2.73938 0.00000 0.00000 -0.00015 -0.00015 -2.73953 D10 1.91834 0.00000 0.00000 0.00038 0.00038 1.91871 D11 2.97107 0.00001 0.00000 0.00053 0.00053 2.97159 D12 -0.58420 0.00000 0.00000 -0.00005 -0.00005 -0.58425 D13 1.04031 0.00001 0.00000 0.00038 0.00038 1.04069 D14 0.01177 0.00000 0.00000 0.00042 0.00042 0.01219 D15 2.73969 0.00000 0.00000 -0.00016 -0.00016 2.73953 D16 -1.91899 0.00000 0.00000 0.00027 0.00027 -1.91871 D17 0.90935 0.00000 0.00000 -0.00053 -0.00053 0.90882 D18 3.05499 0.00000 0.00000 -0.00055 -0.00055 3.05445 D19 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D20 3.08836 0.00000 0.00000 -0.00051 -0.00051 3.08785 D21 -1.04918 0.00000 0.00000 -0.00052 -0.00052 -1.04971 D22 0.94392 0.00000 0.00000 -0.00038 -0.00038 0.94354 D23 2.14172 0.00000 0.00000 0.00042 0.00042 2.14214 D24 -1.38482 -0.00001 0.00000 -0.00012 -0.00012 -1.38493 D25 1.23619 0.00000 0.00000 -0.00070 -0.00070 1.23549 D26 -3.05377 0.00000 0.00000 -0.00067 -0.00067 -3.05444 D27 -0.90814 0.00000 0.00000 -0.00068 -0.00068 -0.90882 D28 -0.94284 0.00000 0.00000 -0.00070 -0.00070 -0.94354 D29 1.05038 0.00000 0.00000 -0.00067 -0.00067 1.04971 D30 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D31 2.15364 0.00000 0.00000 -0.00060 -0.00060 2.15304 D32 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D33 -0.45742 0.00000 0.00000 0.00064 0.00064 -0.45678 D34 -1.78134 0.00000 0.00000 0.00091 0.00091 -1.78043 D35 1.78842 0.00000 0.00000 0.00005 0.00005 1.78847 D36 0.45620 0.00000 0.00000 0.00057 0.00057 0.45678 D37 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D38 -1.32445 0.00000 0.00000 0.00080 0.00080 -1.32365 D39 2.24531 0.00000 0.00000 -0.00007 -0.00007 2.24525 D40 -1.78898 0.00001 0.00000 0.00051 0.00051 -1.78847 D41 -2.24571 0.00001 0.00000 0.00047 0.00047 -2.24525 D42 2.71355 0.00001 0.00000 0.00074 0.00074 2.71429 D43 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D44 1.77952 0.00000 0.00000 0.00091 0.00091 1.78043 D45 1.32278 0.00000 0.00000 0.00086 0.00086 1.32365 D46 -0.00113 0.00000 0.00000 0.00113 0.00113 0.00000 D47 -2.71456 0.00000 0.00000 0.00027 0.00027 -2.71429 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-3.889887D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1141 -DE/DX = 0.0 ! ! R9 R(7,14) 2.3326 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1153 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(10,13) 2.275 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7109 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1412 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3392 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7143 -DE/DX = 0.0 ! ! A6 A(4,2,8) 120.1415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7626 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3631 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0559 -DE/DX = 0.0 ! ! A12 A(2,8,9) 120.9612 -DE/DX = 0.0 ! ! A13 A(2,8,10) 121.7704 -DE/DX = 0.0 ! ! A14 A(2,8,11) 99.9247 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3698 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0556 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3912 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0646 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.5994 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0371 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6306 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2031 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6546 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9068 -DE/DX = 0.0 ! ! A26 A(5,14,11) 109.8894 -DE/DX = 0.0 ! ! A27 A(5,14,15) 89.6216 -DE/DX = 0.0 ! ! A28 A(5,14,16) 90.1041 -DE/DX = 0.0 ! ! A29 A(7,14,11) 98.6013 -DE/DX = 0.0 ! ! A30 A(7,14,15) 73.4927 -DE/DX = 0.0 ! ! A31 A(7,14,16) 117.0897 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.8979 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6443 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.1965 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0045 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.7441 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7274 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.0122 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -170.268 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 33.4973 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -59.6351 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.7203 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -156.955 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 109.9126 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 170.2297 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -33.4722 -DE/DX = 0.0 ! ! D13 D(1,2,8,11) 59.6055 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6744 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 156.9725 -DE/DX = 0.0 ! ! D16 D(4,2,8,11) -109.9498 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.1019 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 175.0381 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -70.7655 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.95 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -60.1138 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 54.0826 -DE/DX = 0.0 ! ! D23 D(2,8,10,13) 122.7117 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) -79.3441 -DE/DX = 0.0 ! ! D25 D(2,8,11,12) 70.8285 -DE/DX = 0.0 ! ! D26 D(2,8,11,13) -174.9682 -DE/DX = 0.0 ! ! D27 D(2,8,11,14) -52.0324 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -54.0208 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 60.1824 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) -176.8817 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) 123.3943 -DE/DX = 0.0 ! ! D32 D(8,11,14,5) -0.0394 -DE/DX = 0.0 ! ! D33 D(8,11,14,7) -26.2084 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.0633 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 102.469 -DE/DX = 0.0 ! ! D36 D(10,11,14,5) 26.1386 -DE/DX = 0.0 ! ! D37 D(10,11,14,7) -0.0304 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -75.8854 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 128.647 -DE/DX = 0.0 ! ! D40 D(12,11,14,5) -102.501 -DE/DX = 0.0 ! ! D41 D(12,11,14,7) -128.67 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4751 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0074 -DE/DX = 0.0 ! ! D44 D(13,11,14,5) 101.959 -DE/DX = 0.0 ! ! D45 D(13,11,14,7) 75.79 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.065 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|CT1515|26-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2285172018,0.7601486463,-0.2922472127|C,1.290 0198489,-0.6496481901,-0.294482929|H,1.7866365393,1.3034906128,-1.0542 491042|H,1.8931901605,-1.1398748447,-1.0581966217|C,0.3230219352,1.424 7123473,0.5091531067|H,0.1622306651,2.489336698,0.4027753062|H,0.03032 47185,1.0401411735,1.4812168369|C,0.4462063989,-1.3930894534,0.5047921 902|H,0.3782078679,-2.4672316972,0.3946870906|H,0.1210710562,-1.038549 7903,1.4779211957|C,-1.4249207726,-0.7527243669,-0.2456459696|H,-1.243 7801311,-1.2966093162,-1.1648476312|H,-1.9224776675,-1.3318392834,0.52 21216331|C,-1.4845099133,0.6277235981,-0.2439230926|H,-2.0309726256,1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 13:44:48 2017.