Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7016. 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 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\ex ercise1_ts_opt_trial3_pm6.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; --------------------------- exercise1_ts_opt_trial3_pm6 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77399 0.75851 0. C -1.62821 1.42834 -0.81216 C -1.69234 2.86889 -0.81404 C -0.90302 3.61441 -0.00301 C 1.06902 2.93621 -0.77068 C 1.1224 1.58252 -0.76957 H -0.61715 -0.30829 -0.08912 H -2.17577 0.91037 -1.5998 H -2.28393 3.33386 -1.60304 H -0.83882 4.69018 -0.09637 H 1.49419 3.53174 0.02667 H 1.59891 1.02478 0.02656 H -0.48521 3.23921 0.92505 H -0.39565 1.1712 0.92941 H 0.82182 3.50017 -1.66134 H 0.92513 1.0005 -1.66144 Add virtual bond connecting atoms C1 and C6 Dist= 4.17D+00. Add virtual bond connecting atoms C4 and C5 Dist= 4.20D+00. Add virtual bond connecting atoms H13 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H11 Dist= 4.14D+00. Add virtual bond connecting atoms H14 and C6 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3557 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2062 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.082 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.085 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.442 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.2222 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3547 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0822 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.3201 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.3152 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(11,13) 2.1933 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.5171 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9485 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 123.0206 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 102.4108 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 113.2681 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.4926 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.967 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 116.8318 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.5263 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 116.816 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.9643 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 98.1766 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 122.0057 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 123.0983 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 102.7692 calculate D2E/DX2 analytically ! ! A16 A(10,4,13) 113.2645 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 109.8551 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 85.7664 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 85.5612 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 122.2603 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 98.9918 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 122.0132 calculate D2E/DX2 analytically ! ! A23 A(11,5,15) 114.1495 calculate D2E/DX2 analytically ! ! A24 A(13,5,15) 112.3484 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8532 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 85.952 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 85.9842 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 122.1915 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 98.7595 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 121.944 calculate D2E/DX2 analytically ! ! A31 A(12,6,14) 69.9656 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 114.1352 calculate D2E/DX2 analytically ! ! A33 A(14,6,16) 112.9157 calculate D2E/DX2 analytically ! ! A34 A(4,13,11) 87.1941 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.6989 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.349 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -171.1557 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -1.1077 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 24.9934 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -164.9586 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.2631 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 175.1021 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -70.3225 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 177.771 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -59.39 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 55.1854 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0915 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 170.4511 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -170.5321 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) 0.0105 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 60.2814 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 170.9599 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -24.5879 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -109.8717 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 0.8068 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 165.259 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -51.8928 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -174.7347 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,15) 70.6062 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -177.4551 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 59.703 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,15) -54.9562 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,11) 117.0561 calculate D2E/DX2 analytically ! ! D30 D(10,4,13,11) -77.2685 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.1829 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -98.1508 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,14) -26.3663 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,16) 97.7138 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 97.5824 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.3855 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,14) 71.399 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,16) -164.5209 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 25.9906 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,12) -71.9773 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,14) -0.1928 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) 123.8873 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,1) -97.5784 calculate D2E/DX2 analytically ! ! D44 D(15,5,6,12) 164.4537 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,14) -123.7619 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,16) 0.3183 calculate D2E/DX2 analytically ! ! D47 D(11,5,13,4) 122.691 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 -0.773994 0.758514 0.000000 2 6 0 -1.628209 1.428336 -0.812162 3 6 0 -1.692337 2.868887 -0.814043 4 6 0 -0.903024 3.614413 -0.003005 5 6 0 1.069017 2.936207 -0.770684 6 6 0 1.122403 1.582516 -0.769566 7 1 0 -0.617146 -0.308294 -0.089118 8 1 0 -2.175772 0.910368 -1.599799 9 1 0 -2.283933 3.333862 -1.603041 10 1 0 -0.838819 4.690181 -0.096373 11 1 0 1.494194 3.531738 0.026674 12 1 0 1.598912 1.024777 0.026564 13 1 0 -0.485210 3.239214 0.925046 14 1 0 -0.395654 1.171201 0.929408 15 1 0 0.821822 3.500172 -1.661341 16 1 0 0.925126 1.000497 -1.661439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355711 0.000000 3 C 2.441248 1.441979 0.000000 4 C 2.858814 2.441221 1.355215 0.000000 5 C 2.955163 3.090376 2.762515 2.222215 0.000000 6 C 2.206249 2.755259 3.095075 2.969609 1.354744 7 H 1.081953 2.135632 3.431622 3.934053 3.719471 8 H 2.132463 1.090178 2.164929 3.388436 3.914091 9 H 3.388521 2.164831 1.090278 2.132073 3.477531 10 H 3.933382 3.431490 2.135569 1.081719 2.677865 11 H 3.582759 3.857116 3.361571 2.398827 1.082226 12 H 2.387946 3.358665 3.865188 3.600941 2.137746 13 H 2.663265 2.757466 2.149123 1.084722 2.320115 14 H 1.085012 2.149041 2.757380 2.663851 2.854964 15 H 3.580974 3.319075 2.727165 2.395459 1.082789 16 H 2.388712 2.724672 3.325669 3.595148 2.135678 6 7 8 9 10 6 C 0.000000 7 H 2.657857 0.000000 8 H 3.466847 2.489299 0.000000 9 H 3.919824 4.281990 2.425909 0.000000 10 H 3.735929 5.003393 4.281906 2.489579 0.000000 11 H 2.138152 4.383721 4.794335 4.119389 2.607696 12 H 1.082569 2.588701 4.111738 4.802496 4.403729 13 H 2.863700 3.691984 3.828363 3.104124 1.809321 14 H 2.315208 1.809795 3.103827 3.828315 3.692132 15 H 2.136122 4.364279 3.961874 3.110751 2.573514 16 H 1.083098 2.561978 3.102820 3.968131 4.378893 11 12 13 14 15 11 H 0.000000 12 H 2.509147 0.000000 13 H 2.193327 3.170894 0.000000 14 H 3.155723 2.194279 2.069956 0.000000 15 H 1.817271 3.095234 2.909610 3.690303 0.000000 16 H 3.095278 1.817672 3.700109 2.913089 2.501809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365445 1.442072 0.517830 2 6 0 1.219659 0.772248 -0.294332 3 6 0 1.283785 -0.668303 -0.296213 4 6 0 0.494471 -1.413828 0.514825 5 6 0 -1.477569 -0.735619 -0.252854 6 6 0 -1.530953 0.618072 -0.251736 7 1 0 0.208598 2.508880 0.428712 8 1 0 1.767223 1.290216 -1.081969 9 1 0 1.875381 -1.133278 -1.085211 10 1 0 0.430265 -2.489596 0.421457 11 1 0 -1.902747 -1.331150 0.544504 12 1 0 -2.007462 1.175811 0.544394 13 1 0 0.076658 -1.038628 1.442876 14 1 0 -0.012896 1.029385 1.447238 15 1 0 -1.230375 -1.299585 -1.143511 16 1 0 -1.333676 1.200091 -1.143609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3309883 3.7550268 2.3944926 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 143.5536878129 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) = 0.107579690817 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0051 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=1.61D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=3.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.29D-05 Max=6.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.35D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.59D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 41 RMS=6.67D-08 Max=7.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.38D-08 Max=1.14D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=9.10D-09 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 -- -1.05847 -0.95829 -0.93374 -0.80525 -0.75248 Alpha occ. eigenvalues -- -0.66075 -0.62072 -0.58871 -0.53717 -0.51534 Alpha occ. eigenvalues -- -0.50798 -0.46077 -0.45473 -0.43923 -0.42902 Alpha occ. eigenvalues -- -0.33670 -0.33375 Alpha virt. eigenvalues -- 0.01638 0.03872 0.09194 0.17614 0.19503 Alpha virt. eigenvalues -- 0.20990 0.21556 0.21701 0.21988 0.22158 Alpha virt. eigenvalues -- 0.22888 0.23598 0.23732 0.23865 0.24644 Alpha virt. eigenvalues -- 0.24650 0.24899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282604 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.141884 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139392 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.285084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288707 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287121 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861718 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862922 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863094 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861519 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.846929 0.000000 0.000000 0.000000 14 H 0.000000 0.847016 0.000000 0.000000 15 H 0.000000 0.000000 0.854417 0.000000 16 H 0.000000 0.000000 0.000000 0.854524 Mulliken charges: 1 1 C -0.282604 2 C -0.141884 3 C -0.139392 4 C -0.285084 5 C -0.288707 6 C -0.287121 7 H 0.138282 8 H 0.137078 9 H 0.136906 10 H 0.138481 11 H 0.138444 12 H 0.138486 13 H 0.153071 14 H 0.152984 15 H 0.145583 16 H 0.145476 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008662 2 C -0.004806 3 C -0.002485 4 C 0.006468 5 C -0.004679 6 C -0.003159 APT charges: 1 1 C -0.282604 2 C -0.141884 3 C -0.139392 4 C -0.285084 5 C -0.288707 6 C -0.287121 7 H 0.138282 8 H 0.137078 9 H 0.136906 10 H 0.138481 11 H 0.138444 12 H 0.138486 13 H 0.153071 14 H 0.152984 15 H 0.145583 16 H 0.145476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008662 2 C -0.004806 3 C -0.002485 4 C 0.006468 5 C -0.004679 6 C -0.003159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2983 Y= -0.0018 Z= 0.1288 Tot= 0.3249 N-N= 1.435536878129D+02 E-N=-2.450831375359D+02 KE=-2.102285736515D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.671 -0.658 56.582 -12.792 -0.573 26.093 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 -0.018495286 -0.008029060 0.007526221 2 6 -0.000003623 0.000034102 -0.000008389 3 6 -0.000007603 -0.000035423 -0.000008514 4 6 -0.018335198 0.006294596 0.007169447 5 6 0.018362908 -0.006320311 -0.007153820 6 6 0.018497339 0.008060986 -0.007512615 7 1 -0.000007161 -0.000011697 -0.000001084 8 1 -0.000003022 -0.000008322 -0.000002491 9 1 -0.000003843 0.000007063 -0.000002145 10 1 0.000005147 0.000008766 -0.000008614 11 1 -0.000008994 -0.000004235 0.000003125 12 1 0.000008091 0.000005625 -0.000002888 13 1 0.000003344 0.000008997 -0.000010317 14 1 -0.000010942 -0.000011833 -0.000000535 15 1 -0.000006178 -0.000000969 0.000007645 16 1 0.000005020 0.000001715 0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.018497339 RMS 0.006093511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017516456 RMS 0.002630410 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 --- -0.01320 0.00166 0.00590 0.00834 0.01046 Eigenvalues --- 0.01155 0.01305 0.01488 0.01613 0.01867 Eigenvalues --- 0.02105 0.02258 0.02541 0.02627 0.03086 Eigenvalues --- 0.03381 0.03990 0.04262 0.04503 0.05438 Eigenvalues --- 0.05845 0.06007 0.06596 0.08058 0.09095 Eigenvalues --- 0.10754 0.10977 0.12125 0.21836 0.22701 Eigenvalues --- 0.25060 0.26083 0.26435 0.27090 0.27252 Eigenvalues --- 0.27349 0.27686 0.27918 0.40311 0.60807 Eigenvalues --- 0.62232 0.70041 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D19 D6 1 -0.51927 -0.48524 0.24950 -0.22160 0.19276 D38 D44 D22 A34 D29 1 0.18820 -0.18472 -0.16935 -0.15551 0.14123 RFO step: Lambda0=1.561275577D-02 Lambda=-4.36367252D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.02664152 RMS(Int)= 0.00148359 Iteration 2 RMS(Cart)= 0.00114869 RMS(Int)= 0.00087242 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00087242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56192 0.00046 0.00000 0.02172 0.02185 2.58377 R2 4.16921 0.01752 0.00000 -0.14899 -0.14892 4.02029 R3 2.04460 0.00001 0.00000 0.00144 0.00144 2.04603 R4 2.05038 -0.00080 0.00000 -0.00012 0.00025 2.05063 R5 2.72495 0.00111 0.00000 -0.02990 -0.02967 2.69527 R6 2.06014 0.00001 0.00000 -0.00108 -0.00108 2.05906 R7 2.56098 0.00075 0.00000 0.02189 0.02199 2.58297 R8 2.06033 0.00001 0.00000 -0.00105 -0.00105 2.05927 R9 4.19938 0.01522 0.00000 -0.16083 -0.16122 4.03816 R10 2.04415 0.00001 0.00000 0.00131 0.00131 2.04546 R11 2.04983 0.00004 0.00000 0.00009 0.00067 2.05050 R12 2.56009 -0.00115 0.00000 0.02556 0.02534 2.58543 R13 2.04511 -0.00124 0.00000 0.00003 0.00016 2.04527 R14 4.38438 0.00377 0.00000 -0.01617 -0.01614 4.36825 R15 2.04617 -0.00001 0.00000 0.00120 0.00120 2.04737 R16 2.04576 0.00000 0.00000 0.00073 0.00073 2.04649 R17 4.37511 0.00366 0.00000 -0.00815 -0.00839 4.36672 R18 2.04676 -0.00001 0.00000 0.00106 0.00106 2.04782 R19 4.14479 0.00193 0.00000 0.06642 0.06626 4.21105 A1 1.71945 0.00335 0.00000 0.03360 0.03387 1.75332 A2 2.12840 -0.00004 0.00000 -0.01191 -0.01224 2.11616 A3 2.14711 0.00096 0.00000 -0.00811 -0.01010 2.13701 A4 1.78741 -0.00032 0.00000 -0.01437 -0.01447 1.77293 A5 1.97690 -0.00025 0.00000 -0.00200 -0.00376 1.97314 A6 2.12045 -0.00006 0.00000 -0.01307 -0.01366 2.10678 A7 2.11127 0.00001 0.00000 -0.00708 -0.00694 2.10433 A8 2.03910 0.00013 0.00000 0.01616 0.01630 2.05540 A9 2.12103 0.00025 0.00000 -0.01302 -0.01366 2.10738 A10 2.03882 -0.00003 0.00000 0.01608 0.01623 2.05506 A11 2.11123 -0.00013 0.00000 -0.00704 -0.00688 2.10435 A12 1.71350 0.00329 0.00000 0.03710 0.03748 1.75098 A13 2.12940 -0.00023 0.00000 -0.01296 -0.01333 2.11608 A14 2.14847 0.00038 0.00000 -0.00990 -0.01306 2.13541 A15 1.79366 -0.00006 0.00000 -0.01613 -0.01641 1.77725 A16 1.97684 0.00020 0.00000 0.00089 -0.00004 1.97680 A17 1.91733 -0.00047 0.00000 0.00261 0.00241 1.91974 A18 1.49691 -0.00102 0.00000 0.04480 0.04495 1.54185 A19 1.49332 0.00075 0.00000 0.06261 0.06356 1.55688 A20 2.13384 0.00121 0.00000 -0.01064 -0.01150 2.12234 A21 1.72773 0.00044 0.00000 -0.00087 -0.00010 1.72763 A22 2.12953 -0.00076 0.00000 -0.01659 -0.01874 2.11079 A23 1.99229 -0.00028 0.00000 0.00032 -0.00343 1.98885 A24 1.96085 -0.00014 0.00000 0.06847 0.06838 2.02923 A25 1.91730 -0.00151 0.00000 0.00135 0.00098 1.91828 A26 1.50015 0.00028 0.00000 0.04834 0.04893 1.54907 A27 1.50071 0.00106 0.00000 0.06559 0.06662 1.56733 A28 2.13264 0.00077 0.00000 -0.01222 -0.01374 2.11890 A29 1.72368 -0.00010 0.00000 -0.00211 -0.00108 1.72259 A30 2.12832 -0.00069 0.00000 -0.01690 -0.01916 2.10916 A31 1.22113 0.00040 0.00000 0.04428 0.04411 1.26524 A32 1.99203 -0.00001 0.00000 -0.00037 -0.00404 1.98799 A33 1.97075 -0.00016 0.00000 0.07021 0.07009 2.04084 A34 1.52182 0.00505 0.00000 -0.06318 -0.06277 1.45906 D1 -1.05940 0.00158 0.00000 0.02382 0.02328 -1.03612 D2 1.90850 0.00213 0.00000 -0.00236 -0.00254 1.90596 D3 -2.98723 -0.00042 0.00000 0.02209 0.02191 -2.96532 D4 -0.01933 0.00012 0.00000 -0.00409 -0.00390 -0.02324 D5 0.43622 -0.00335 0.00000 0.12120 0.12082 0.55704 D6 -2.87907 -0.00281 0.00000 0.09502 0.09500 -2.78407 D7 0.91216 -0.00164 0.00000 -0.00349 -0.00347 0.90869 D8 3.05611 -0.00093 0.00000 0.00216 0.00151 3.05761 D9 -1.22736 -0.00108 0.00000 -0.01071 -0.01003 -1.23739 D10 3.10269 -0.00053 0.00000 -0.00857 -0.00903 3.09366 D11 -1.03655 0.00018 0.00000 -0.00291 -0.00406 -1.04061 D12 0.96317 0.00003 0.00000 -0.01579 -0.01559 0.94758 D13 -0.00160 -0.00008 0.00000 0.00131 0.00134 -0.00026 D14 2.97493 0.00053 0.00000 -0.02613 -0.02614 2.94879 D15 -2.97635 -0.00059 0.00000 0.02853 0.02856 -2.94778 D16 0.00018 0.00002 0.00000 0.00109 0.00108 0.00126 D17 1.05211 -0.00120 0.00000 -0.02351 -0.02296 1.02914 D18 2.98381 0.00100 0.00000 -0.02179 -0.02181 2.96201 D19 -0.42914 0.00267 0.00000 -0.12443 -0.12402 -0.55316 D20 -1.91762 -0.00185 0.00000 0.00294 0.00316 -1.91446 D21 0.01408 0.00035 0.00000 0.00466 0.00432 0.01840 D22 2.88431 0.00201 0.00000 -0.09799 -0.09789 2.78642 D23 -0.90570 0.00146 0.00000 0.00853 0.00823 -0.89747 D24 -3.04970 0.00062 0.00000 0.00246 0.00229 -3.04741 D25 1.23231 0.00086 0.00000 0.01481 0.01395 1.24626 D26 -3.09718 0.00047 0.00000 0.01384 0.01413 -3.08305 D27 1.04201 -0.00037 0.00000 0.00777 0.00819 1.05020 D28 -0.95917 -0.00012 0.00000 0.02012 0.01985 -0.93932 D29 2.04301 -0.00003 0.00000 0.08536 0.08499 2.12801 D30 -1.34859 0.00144 0.00000 -0.01102 -0.01152 -1.36011 D31 -0.00319 0.00022 0.00000 -0.00279 -0.00273 -0.00593 D32 -1.71305 0.00056 0.00000 -0.05936 -0.05895 -1.77200 D33 -0.46018 0.00093 0.00000 -0.00775 -0.00732 -0.46750 D34 1.70543 0.00022 0.00000 0.07327 0.07306 1.77849 D35 1.70313 -0.00084 0.00000 0.05090 0.05054 1.75367 D36 -0.00673 -0.00051 0.00000 -0.00568 -0.00567 -0.01240 D37 1.24615 -0.00013 0.00000 0.04594 0.04595 1.29210 D38 -2.87143 -0.00085 0.00000 0.12695 0.12633 -2.74510 D39 0.45362 -0.00033 0.00000 0.00387 0.00338 0.45700 D40 -1.25624 0.00000 0.00000 -0.05270 -0.05283 -1.30907 D41 -0.00337 0.00038 0.00000 -0.00109 -0.00121 -0.00457 D42 2.16224 -0.00033 0.00000 0.07993 0.07917 2.24142 D43 -1.70307 -0.00006 0.00000 -0.07610 -0.07586 -1.77892 D44 2.87026 0.00027 0.00000 -0.13267 -0.13207 2.73819 D45 -2.16005 0.00065 0.00000 -0.08106 -0.08045 -2.24050 D46 0.00556 -0.00007 0.00000 -0.00004 -0.00006 0.00549 D47 2.14136 0.00017 0.00000 0.01031 0.01214 2.15351 Item Value Threshold Converged? Maximum Force 0.017516 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.088018 0.001800 NO RMS Displacement 0.026826 0.001200 NO Predicted change in Energy= 5.980186D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746268 0.776873 -0.013541 2 6 0 -1.643629 1.435137 -0.807810 3 6 0 -1.705612 2.860062 -0.810704 4 6 0 -0.869740 3.597425 -0.019572 5 6 0 1.027762 2.942022 -0.751884 6 6 0 1.081962 1.574944 -0.752922 7 1 0 -0.577473 -0.287347 -0.119428 8 1 0 -2.194031 0.901539 -1.582134 9 1 0 -2.301259 3.340379 -1.586583 10 1 0 -0.792242 4.671161 -0.132275 11 1 0 1.495989 3.527570 0.028685 12 1 0 1.605994 1.030390 0.022732 13 1 0 -0.516172 3.240865 0.942326 14 1 0 -0.426733 1.164138 0.948470 15 1 0 0.847855 3.493046 -1.667204 16 1 0 0.950978 1.014383 -1.671034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367272 0.000000 3 C 2.428062 1.426276 0.000000 4 C 2.823260 2.428109 1.366849 0.000000 5 C 2.894858 3.067599 2.735235 2.136901 0.000000 6 C 2.127446 2.729726 3.070087 2.904715 1.368152 7 H 1.082713 2.139512 3.414198 3.897030 3.661366 8 H 2.138234 1.089609 2.160896 3.385727 3.902927 9 H 3.385856 2.160767 1.089720 2.137953 3.455111 10 H 3.896369 3.413658 2.138829 1.082413 2.585778 11 H 3.549061 3.864609 3.376446 2.367252 1.082308 12 H 2.366162 3.378413 3.874151 3.566611 2.142129 13 H 2.652901 2.755864 2.152415 1.085077 2.311576 14 H 1.085147 2.153787 2.757967 2.655983 2.857907 15 H 3.557165 3.343807 2.766669 2.382376 1.083423 16 H 2.384185 2.766618 3.347263 3.565732 2.136943 6 7 8 9 10 6 C 0.000000 7 H 2.573551 0.000000 8 H 3.445751 2.483188 0.000000 9 H 3.906140 4.276024 2.441201 0.000000 10 H 3.672111 4.963174 4.275180 2.482564 0.000000 11 H 2.143613 4.344511 4.806977 4.130765 2.563144 12 H 1.082953 2.554245 4.127032 4.815866 4.362427 13 H 2.864121 3.685018 3.828911 3.097066 1.810174 14 H 2.310770 1.808297 3.097783 3.830975 3.687929 15 H 2.137717 4.326493 3.997027 3.153843 2.536509 16 H 1.083659 2.537350 3.148288 3.999304 4.333431 11 12 13 14 15 11 H 0.000000 12 H 2.499609 0.000000 13 H 2.228393 3.199287 0.000000 14 H 3.182558 2.237601 2.078661 0.000000 15 H 1.815849 3.081450 2.955302 3.726948 0.000000 16 H 3.082563 1.816080 3.733551 2.963498 2.480811 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.345814 1.419165 0.505899 2 6 0 1.242949 0.748525 -0.278208 3 6 0 1.285908 -0.677102 -0.279832 4 6 0 0.431633 -1.402788 0.502389 5 6 0 -1.448798 -0.722502 -0.250961 6 6 0 -1.484705 0.645178 -0.253159 7 1 0 0.192429 2.485486 0.397727 8 1 0 1.808888 1.274288 -1.046670 9 1 0 1.883550 -1.165770 -1.048933 10 1 0 0.341030 -2.475456 0.389287 11 1 0 -1.933337 -1.301304 0.524668 12 1 0 -2.009883 1.197119 0.516476 13 1 0 0.072341 -1.040997 1.460204 14 1 0 0.010606 1.036743 1.464508 15 1 0 -1.266250 -1.276393 -1.164024 16 1 0 -1.336185 1.203425 -1.170011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080627 3.8419904 2.4403629 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 144.0376028997 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000133 0.005601 0.006742 Ang= 1.00 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) = 0.112755305405 A.U. after 15 cycles NFock= 14 Conv=0.53D-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 -0.005328639 -0.006487025 0.005542118 2 6 -0.001635891 0.005453789 -0.002845369 3 6 -0.001252395 -0.005599477 -0.002997805 4 6 -0.005984731 0.005648424 0.005537325 5 6 0.008225737 0.002108101 -0.003889011 6 6 0.009231989 -0.001075418 -0.003891698 7 1 -0.000210710 -0.000184940 0.000080111 8 1 -0.000339941 0.000118101 0.000126277 9 1 -0.000286259 -0.000152641 0.000093323 10 1 -0.000083857 0.000169154 0.000209249 11 1 -0.000008625 0.000079524 0.000515603 12 1 -0.000435554 -0.000202323 0.000520674 13 1 -0.000006698 -0.000149187 0.000441107 14 1 -0.000101364 0.000405595 0.000400498 15 1 -0.000807905 0.000372878 0.000026499 16 1 -0.000975158 -0.000504555 0.000131098 ------------------------------------------------------------------- Cartesian Forces: Max 0.009231989 RMS 0.003144201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006849885 RMS 0.001357532 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 --- -0.03234 0.00166 0.00597 0.00833 0.01051 Eigenvalues --- 0.01168 0.01313 0.01492 0.01613 0.01867 Eigenvalues --- 0.02104 0.02251 0.02606 0.02651 0.03081 Eigenvalues --- 0.03384 0.03992 0.04271 0.04627 0.05433 Eigenvalues --- 0.05841 0.06082 0.06583 0.08037 0.09126 Eigenvalues --- 0.10747 0.10971 0.12119 0.21810 0.22683 Eigenvalues --- 0.25046 0.26082 0.26432 0.27086 0.27249 Eigenvalues --- 0.27345 0.27685 0.27917 0.40101 0.60797 Eigenvalues --- 0.62220 0.69679 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D19 D6 1 -0.53648 -0.50085 0.23952 -0.20927 0.19838 D38 D22 D44 A34 R14 1 0.17304 -0.17164 -0.16937 -0.16338 -0.12576 RFO step: Lambda0=2.034909227D-03 Lambda=-6.81199852D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01698126 RMS(Int)= 0.00061067 Iteration 2 RMS(Cart)= 0.00044177 RMS(Int)= 0.00034734 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00034734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58377 0.00437 0.00000 0.02675 0.02677 2.61054 R2 4.02029 0.00685 0.00000 -0.09198 -0.09193 3.92836 R3 2.04603 0.00014 0.00000 -0.00016 -0.00016 2.04587 R4 2.05063 -0.00011 0.00000 0.00137 0.00185 2.05248 R5 2.69527 -0.00232 0.00000 -0.03646 -0.03641 2.65886 R6 2.05906 0.00002 0.00000 -0.00003 -0.00003 2.05903 R7 2.58297 0.00455 0.00000 0.02689 0.02692 2.60989 R8 2.05927 0.00002 0.00000 -0.00013 -0.00013 2.05914 R9 4.03816 0.00591 0.00000 -0.10110 -0.10105 3.93711 R10 2.04546 0.00014 0.00000 0.00018 0.00018 2.04565 R11 2.05050 0.00012 0.00000 0.00080 0.00142 2.05192 R12 2.58543 0.00480 0.00000 0.03016 0.03011 2.61555 R13 2.04527 0.00003 0.00000 0.00122 0.00117 2.04643 R14 4.36825 0.00190 0.00000 0.03297 0.03253 4.40078 R15 2.04737 0.00030 0.00000 0.00023 0.00023 2.04760 R16 2.04649 0.00026 0.00000 0.00079 0.00079 2.04727 R17 4.36672 0.00202 0.00000 0.02762 0.02732 4.39404 R18 2.04782 0.00027 0.00000 0.00021 0.00021 2.04803 R19 4.21105 0.00100 0.00000 0.10010 0.10024 4.31129 A1 1.75332 0.00057 0.00000 -0.00313 -0.00317 1.75015 A2 2.11616 0.00023 0.00000 -0.01000 -0.01026 2.10589 A3 2.13701 0.00020 0.00000 -0.01317 -0.01392 2.12309 A4 1.77293 0.00018 0.00000 0.00641 0.00640 1.77933 A5 1.97314 0.00001 0.00000 0.00253 0.00150 1.97464 A6 2.10678 0.00059 0.00000 -0.00402 -0.00409 2.10269 A7 2.10433 -0.00007 0.00000 -0.00882 -0.00879 2.09554 A8 2.05540 -0.00038 0.00000 0.01348 0.01352 2.06892 A9 2.10738 0.00061 0.00000 -0.00438 -0.00443 2.10295 A10 2.05506 -0.00039 0.00000 0.01356 0.01359 2.06865 A11 2.10435 -0.00008 0.00000 -0.00876 -0.00874 2.09561 A12 1.75098 0.00063 0.00000 -0.00097 -0.00104 1.74994 A13 2.11608 0.00019 0.00000 -0.00980 -0.01008 2.10599 A14 2.13541 0.00019 0.00000 -0.01146 -0.01248 2.12293 A15 1.77725 0.00012 0.00000 -0.00080 -0.00086 1.77639 A16 1.97680 -0.00007 0.00000 0.00026 -0.00060 1.97620 A17 1.91974 -0.00043 0.00000 -0.00098 -0.00099 1.91875 A18 1.54185 -0.00042 0.00000 0.03502 0.03495 1.57680 A19 1.55688 0.00008 0.00000 0.03232 0.03286 1.58974 A20 2.12234 0.00057 0.00000 -0.01560 -0.01599 2.10635 A21 1.72763 0.00001 0.00000 -0.00408 -0.00364 1.72399 A22 2.11079 -0.00013 0.00000 -0.00872 -0.00943 2.10137 A23 1.98885 -0.00015 0.00000 0.00072 -0.00059 1.98826 A24 2.02923 -0.00025 0.00000 0.03183 0.03153 2.06076 A25 1.91828 -0.00070 0.00000 0.00311 0.00307 1.92134 A26 1.54907 -0.00001 0.00000 0.02745 0.02742 1.57649 A27 1.56733 0.00007 0.00000 0.02535 0.02580 1.59312 A28 2.11890 0.00045 0.00000 -0.01360 -0.01396 2.10495 A29 1.72259 -0.00017 0.00000 -0.00026 0.00006 1.72265 A30 2.10916 -0.00009 0.00000 -0.00819 -0.00876 2.10041 A31 1.26524 0.00004 0.00000 0.02764 0.02794 1.29318 A32 1.98799 -0.00010 0.00000 0.00093 0.00012 1.98811 A33 2.04084 -0.00034 0.00000 0.02522 0.02499 2.06584 A34 1.45906 0.00186 0.00000 -0.05952 -0.05934 1.39972 D1 -1.03612 0.00018 0.00000 0.00097 0.00091 -1.03520 D2 1.90596 0.00092 0.00000 0.00624 0.00621 1.91217 D3 -2.96532 -0.00056 0.00000 -0.00052 -0.00046 -2.96578 D4 -0.02324 0.00018 0.00000 0.00476 0.00483 -0.01840 D5 0.55704 -0.00196 0.00000 0.06552 0.06544 0.62247 D6 -2.78407 -0.00122 0.00000 0.07080 0.07073 -2.71334 D7 0.90869 -0.00084 0.00000 0.00411 0.00418 0.91287 D8 3.05761 -0.00051 0.00000 0.00150 0.00145 3.05907 D9 -1.23739 -0.00061 0.00000 0.00142 0.00164 -1.23575 D10 3.09366 -0.00031 0.00000 -0.00557 -0.00581 3.08784 D11 -1.04061 0.00003 0.00000 -0.00818 -0.00855 -1.04915 D12 0.94758 -0.00008 0.00000 -0.00826 -0.00836 0.93922 D13 -0.00026 0.00001 0.00000 -0.00228 -0.00226 -0.00251 D14 2.94879 0.00074 0.00000 -0.00073 -0.00067 2.94811 D15 -2.94778 -0.00074 0.00000 -0.00499 -0.00502 -2.95280 D16 0.00126 -0.00001 0.00000 -0.00345 -0.00344 -0.00218 D17 1.02914 -0.00001 0.00000 0.00628 0.00640 1.03554 D18 2.96201 0.00067 0.00000 0.00043 0.00037 2.96238 D19 -0.55316 0.00169 0.00000 -0.06838 -0.06832 -0.62148 D20 -1.91446 -0.00073 0.00000 0.00222 0.00232 -1.91214 D21 0.01840 -0.00005 0.00000 -0.00363 -0.00371 0.01470 D22 2.78642 0.00097 0.00000 -0.07244 -0.07239 2.71403 D23 -0.89747 0.00072 0.00000 -0.00723 -0.00737 -0.90484 D24 -3.04741 0.00037 0.00000 -0.00470 -0.00466 -3.05206 D25 1.24626 0.00051 0.00000 -0.00321 -0.00361 1.24265 D26 -3.08305 0.00023 0.00000 0.00409 0.00429 -3.07876 D27 1.05020 -0.00012 0.00000 0.00663 0.00700 1.05721 D28 -0.93932 0.00002 0.00000 0.00811 0.00805 -0.93127 D29 2.12801 -0.00065 0.00000 0.03464 0.03467 2.16268 D30 -1.36011 0.00035 0.00000 -0.03093 -0.03099 -1.39110 D31 -0.00593 0.00009 0.00000 0.00092 0.00099 -0.00494 D32 -1.77200 0.00037 0.00000 -0.02943 -0.02896 -1.80096 D33 -0.46750 0.00032 0.00000 0.00291 0.00361 -0.46389 D34 1.77849 -0.00035 0.00000 0.03110 0.03137 1.80986 D35 1.75367 -0.00046 0.00000 0.03716 0.03672 1.79040 D36 -0.01240 -0.00018 0.00000 0.00681 0.00678 -0.00562 D37 1.29210 -0.00024 0.00000 0.03915 0.03935 1.33145 D38 -2.74510 -0.00090 0.00000 0.06734 0.06711 -2.67799 D39 0.45700 -0.00006 0.00000 -0.00168 -0.00238 0.45463 D40 -1.30907 0.00022 0.00000 -0.03203 -0.03232 -1.34140 D41 -0.00457 0.00017 0.00000 0.00031 0.00025 -0.00432 D42 2.24142 -0.00050 0.00000 0.02851 0.02801 2.26942 D43 -1.77892 0.00035 0.00000 -0.03503 -0.03522 -1.81414 D44 2.73819 0.00064 0.00000 -0.06539 -0.06516 2.67302 D45 -2.24050 0.00058 0.00000 -0.03304 -0.03259 -2.27309 D46 0.00549 -0.00008 0.00000 -0.00485 -0.00483 0.00066 D47 2.15351 0.00018 0.00000 0.00883 0.00918 2.16269 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.060370 0.001800 NO RMS Displacement 0.016986 0.001200 NO Predicted change in Energy= 7.289916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724797 0.783157 -0.013567 2 6 0 -1.636180 1.443787 -0.814388 3 6 0 -1.695609 2.849532 -0.818050 4 6 0 -0.845779 3.588927 -0.018982 5 6 0 0.998527 2.951655 -0.749119 6 6 0 1.053540 1.568661 -0.749717 7 1 0 -0.562396 -0.281474 -0.124331 8 1 0 -2.188141 0.897413 -1.578603 9 1 0 -2.289985 3.343220 -1.586375 10 1 0 -0.771323 4.662380 -0.137237 11 1 0 1.506905 3.524615 0.016386 12 1 0 1.610760 1.038505 0.013259 13 1 0 -0.548119 3.245043 0.967004 14 1 0 -0.455552 1.155865 0.970436 15 1 0 0.843227 3.494614 -1.673861 16 1 0 0.942302 1.016687 -1.675734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381436 0.000000 3 C 2.420656 1.407006 0.000000 4 C 2.808382 2.420544 1.381096 0.000000 5 C 2.865879 3.036381 2.696952 2.083429 0.000000 6 C 2.078801 2.693394 3.033665 2.867553 1.384089 7 H 1.082627 2.146093 3.401267 3.882191 3.644168 8 H 2.145640 1.089592 2.152162 3.388009 3.881084 9 H 3.387840 2.152039 1.089648 2.145419 3.415938 10 H 3.881472 3.400860 2.145746 1.082510 2.536404 11 H 3.535107 3.859925 3.377591 2.353829 1.082927 12 H 2.349627 3.375185 3.860437 3.541225 2.148533 13 H 2.655864 2.757128 2.158606 1.085830 2.328790 14 H 1.086125 2.159254 2.757705 2.655375 2.880291 15 H 3.545035 3.330473 2.755764 2.366487 1.083546 16 H 2.365704 2.751891 3.324684 3.543795 2.146132 6 7 8 9 10 6 C 0.000000 7 H 2.534828 0.000000 8 H 3.412642 2.479461 0.000000 9 H 3.876624 4.273235 2.447939 0.000000 10 H 3.643673 4.948283 4.273159 2.479218 0.000000 11 H 2.149003 4.334527 4.806200 4.125303 2.551163 12 H 1.083370 2.546346 4.121356 4.804826 4.339290 13 H 2.884908 3.691549 3.831599 3.092488 1.810528 14 H 2.325228 1.809938 3.092938 3.832356 3.690839 15 H 2.146526 4.316904 3.992960 3.138087 2.516279 16 H 1.083770 2.521148 3.134220 3.983519 4.312141 11 12 13 14 15 11 H 0.000000 12 H 2.488281 0.000000 13 H 2.281438 3.230974 0.000000 14 H 3.220625 2.280264 2.091230 0.000000 15 H 1.816124 3.077004 2.995379 3.761500 0.000000 16 H 3.077622 1.816593 3.764437 2.995928 2.479908 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359221 1.404455 0.507209 2 6 0 1.256194 0.707213 -0.278703 3 6 0 1.260178 -0.699787 -0.280204 4 6 0 0.369507 -1.403908 0.506144 5 6 0 -1.436635 -0.695509 -0.253261 6 6 0 -1.437039 0.688577 -0.255930 7 1 0 0.240684 2.474494 0.392989 8 1 0 1.841108 1.230260 -1.034685 9 1 0 1.846508 -1.217670 -1.038722 10 1 0 0.254618 -2.473766 0.387682 11 1 0 -1.979074 -1.246837 0.504715 12 1 0 -1.984724 1.241427 0.497786 13 1 0 0.070329 -1.047085 1.487060 14 1 0 0.060198 1.044120 1.487215 15 1 0 -1.288496 -1.245547 -1.174989 16 1 0 -1.289712 1.234354 -1.180582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4240136 3.9254639 2.4839442 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 144.3635595837 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000381 0.002476 0.012853 Ang= 1.50 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) = 0.112268631216 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0053 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 0.012658683 -0.000600019 0.001096855 2 6 -0.005232318 0.008093477 -0.004851246 3 6 -0.004601380 -0.008602737 -0.004917971 4 6 0.012717166 0.001810393 0.000984670 5 6 -0.008389294 0.011457698 0.003188472 6 6 -0.006890538 -0.012212431 0.003200190 7 1 -0.000300603 -0.000258983 0.000233173 8 1 -0.000547981 -0.000073854 0.000382002 9 1 -0.000575328 0.000027688 0.000400466 10 1 -0.000381937 0.000279907 0.000351281 11 1 0.001079784 -0.000001388 -0.000014573 12 1 0.001001167 0.000098992 -0.000111479 13 1 -0.000824862 0.000096960 0.000637856 14 1 -0.000949482 -0.000160161 0.000602578 15 1 0.000619157 0.000005755 -0.000618619 16 1 0.000617766 0.000038703 -0.000563655 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717166 RMS 0.004541013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009324240 RMS 0.001812837 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08054 0.00172 0.00731 0.00855 0.01064 Eigenvalues --- 0.01243 0.01375 0.01503 0.01649 0.01879 Eigenvalues --- 0.02103 0.02274 0.02612 0.02814 0.03134 Eigenvalues --- 0.03374 0.04008 0.04266 0.04762 0.05427 Eigenvalues --- 0.05829 0.06216 0.06568 0.08014 0.09140 Eigenvalues --- 0.10742 0.10973 0.12112 0.21747 0.22636 Eigenvalues --- 0.25016 0.26082 0.26427 0.27079 0.27244 Eigenvalues --- 0.27332 0.27684 0.27914 0.39517 0.60788 Eigenvalues --- 0.62187 0.68428 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D19 1 -0.54656 -0.51035 0.22420 0.20428 -0.19396 A34 D22 D38 D44 R5 1 -0.17632 -0.17569 0.15088 -0.14368 -0.13723 RFO step: Lambda0=1.813837149D-03 Lambda=-4.90187494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01073084 RMS(Int)= 0.00016353 Iteration 2 RMS(Cart)= 0.00012915 RMS(Int)= 0.00009181 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61054 0.00814 0.00000 -0.00392 -0.00393 2.60660 R2 3.92836 -0.00608 0.00000 0.06964 0.06967 3.99804 R3 2.04587 0.00019 0.00000 -0.00117 -0.00117 2.04470 R4 2.05248 0.00055 0.00000 -0.00095 -0.00086 2.05162 R5 2.65886 -0.00424 0.00000 0.00765 0.00766 2.66652 R6 2.05903 0.00005 0.00000 0.00034 0.00034 2.05937 R7 2.60989 0.00819 0.00000 -0.00389 -0.00387 2.60602 R8 2.05914 0.00004 0.00000 0.00031 0.00031 2.05945 R9 3.93711 -0.00552 0.00000 0.06844 0.06846 4.00557 R10 2.04565 0.00021 0.00000 -0.00110 -0.00110 2.04455 R11 2.05192 0.00042 0.00000 -0.00075 -0.00061 2.05131 R12 2.61555 0.00932 0.00000 -0.00544 -0.00545 2.61010 R13 2.04643 0.00081 0.00000 -0.00011 -0.00013 2.04631 R14 4.40078 -0.00136 0.00000 0.00720 0.00715 4.40793 R15 2.04760 0.00044 0.00000 -0.00042 -0.00042 2.04719 R16 2.04727 0.00039 0.00000 -0.00073 -0.00073 2.04654 R17 4.39404 -0.00086 0.00000 0.01326 0.01319 4.40723 R18 2.04803 0.00040 0.00000 -0.00056 -0.00056 2.04747 R19 4.31129 -0.00018 0.00000 -0.01481 -0.01483 4.29646 A1 1.75015 -0.00073 0.00000 -0.00638 -0.00640 1.74374 A2 2.10589 0.00004 0.00000 0.00515 0.00512 2.11101 A3 2.12309 -0.00078 0.00000 0.00219 0.00197 2.12506 A4 1.77933 0.00022 0.00000 0.00401 0.00400 1.78334 A5 1.97464 0.00002 0.00000 0.00435 0.00415 1.97879 A6 2.10269 0.00029 0.00000 0.00559 0.00553 2.10822 A7 2.09554 -0.00004 0.00000 0.00102 0.00102 2.09656 A8 2.06892 -0.00021 0.00000 -0.00431 -0.00432 2.06460 A9 2.10295 0.00019 0.00000 0.00538 0.00535 2.10830 A10 2.06865 -0.00016 0.00000 -0.00409 -0.00412 2.06453 A11 2.09561 0.00000 0.00000 0.00103 0.00101 2.09661 A12 1.74994 -0.00078 0.00000 -0.00698 -0.00701 1.74293 A13 2.10599 0.00018 0.00000 0.00554 0.00549 2.11148 A14 2.12293 -0.00049 0.00000 0.00339 0.00307 2.12600 A15 1.77639 0.00019 0.00000 0.00763 0.00762 1.78401 A16 1.97620 -0.00017 0.00000 0.00252 0.00243 1.97863 A17 1.91875 -0.00006 0.00000 -0.00045 -0.00046 1.91829 A18 1.57680 0.00062 0.00000 -0.01308 -0.01308 1.56372 A19 1.58974 0.00011 0.00000 -0.02049 -0.02038 1.56936 A20 2.10635 -0.00049 0.00000 0.00413 0.00404 2.11039 A21 1.72399 -0.00034 0.00000 -0.00113 -0.00100 1.72300 A22 2.10137 0.00002 0.00000 0.00542 0.00522 2.10659 A23 1.98826 0.00020 0.00000 0.00522 0.00487 1.99314 A24 2.06076 0.00043 0.00000 -0.02089 -0.02098 2.03978 A25 1.92134 0.00000 0.00000 -0.00318 -0.00319 1.91815 A26 1.57649 0.00039 0.00000 -0.01147 -0.01144 1.56505 A27 1.59312 0.00011 0.00000 -0.02131 -0.02119 1.57193 A28 2.10495 -0.00031 0.00000 0.00524 0.00509 2.11003 A29 1.72265 -0.00038 0.00000 -0.00198 -0.00186 1.72079 A30 2.10041 0.00001 0.00000 0.00594 0.00568 2.10608 A31 1.29318 0.00039 0.00000 -0.00933 -0.00933 1.28385 A32 1.98811 0.00010 0.00000 0.00469 0.00437 1.99248 A33 2.06584 0.00043 0.00000 -0.02273 -0.02278 2.04305 A34 1.39972 -0.00172 0.00000 0.02574 0.02582 1.42553 D1 -1.03520 -0.00060 0.00000 -0.00601 -0.00608 -1.04129 D2 1.91217 -0.00043 0.00000 0.00737 0.00733 1.91950 D3 -2.96578 -0.00037 0.00000 -0.00863 -0.00865 -2.97442 D4 -0.01840 -0.00020 0.00000 0.00474 0.00477 -0.01364 D5 0.62247 0.00155 0.00000 -0.04082 -0.04083 0.58164 D6 -2.71334 0.00172 0.00000 -0.02745 -0.02742 -2.74076 D7 0.91287 0.00023 0.00000 -0.00333 -0.00329 0.90958 D8 3.05907 0.00006 0.00000 -0.00342 -0.00346 3.05561 D9 -1.23575 0.00017 0.00000 0.00061 0.00066 -1.23510 D10 3.08784 0.00007 0.00000 0.00130 0.00127 3.08911 D11 -1.04915 -0.00010 0.00000 0.00121 0.00110 -1.04805 D12 0.93922 0.00001 0.00000 0.00524 0.00522 0.94443 D13 -0.00251 0.00003 0.00000 0.00225 0.00226 -0.00025 D14 2.94811 0.00021 0.00000 0.01607 0.01607 2.96418 D15 -2.95280 -0.00015 0.00000 -0.01148 -0.01147 -2.96428 D16 -0.00218 0.00002 0.00000 0.00233 0.00233 0.00016 D17 1.03554 0.00041 0.00000 0.00313 0.00321 1.03875 D18 2.96238 0.00017 0.00000 0.00995 0.00997 2.97234 D19 -0.62148 -0.00115 0.00000 0.04135 0.04137 -0.58011 D20 -1.91214 0.00025 0.00000 -0.01035 -0.01030 -1.92244 D21 0.01470 0.00002 0.00000 -0.00352 -0.00355 0.01115 D22 2.71403 -0.00131 0.00000 0.02788 0.02785 2.74188 D23 -0.90484 -0.00015 0.00000 -0.00028 -0.00036 -0.90520 D24 -3.05206 0.00012 0.00000 0.00103 0.00099 -3.05107 D25 1.24265 -0.00009 0.00000 -0.00358 -0.00369 1.23896 D26 -3.07876 -0.00012 0.00000 -0.00642 -0.00641 -3.08517 D27 1.05721 0.00015 0.00000 -0.00511 -0.00506 1.05215 D28 -0.93127 -0.00006 0.00000 -0.00972 -0.00974 -0.94101 D29 2.16268 0.00050 0.00000 -0.02572 -0.02568 2.13700 D30 -1.39110 -0.00065 0.00000 0.00423 0.00424 -1.38686 D31 -0.00494 -0.00005 0.00000 0.00248 0.00249 -0.00245 D32 -1.80096 -0.00038 0.00000 0.01656 0.01663 -1.78433 D33 -0.46389 -0.00016 0.00000 0.00467 0.00476 -0.45913 D34 1.80986 0.00009 0.00000 -0.02371 -0.02369 1.78617 D35 1.79040 0.00044 0.00000 -0.01233 -0.01238 1.77802 D36 -0.00562 0.00011 0.00000 0.00175 0.00176 -0.00386 D37 1.33145 0.00033 0.00000 -0.01014 -0.01011 1.32134 D38 -2.67799 0.00058 0.00000 -0.03852 -0.03856 -2.71655 D39 0.45463 0.00013 0.00000 0.00052 0.00041 0.45503 D40 -1.34140 -0.00020 0.00000 0.01460 0.01455 -1.32685 D41 -0.00432 0.00002 0.00000 0.00271 0.00268 -0.00165 D42 2.26942 0.00027 0.00000 -0.02566 -0.02577 2.24365 D43 -1.81414 -0.00016 0.00000 0.02600 0.02598 -1.78816 D44 2.67302 -0.00050 0.00000 0.04007 0.04012 2.71315 D45 -2.27309 -0.00027 0.00000 0.02818 0.02825 -2.24484 D46 0.00066 -0.00002 0.00000 -0.00019 -0.00020 0.00046 D47 2.16269 0.00010 0.00000 -0.00676 -0.00656 2.15613 Item Value Threshold Converged? Maximum Force 0.009324 0.000450 NO RMS Force 0.001813 0.000300 NO Maximum Displacement 0.042958 0.001800 NO RMS Displacement 0.010733 0.001200 NO Predicted change in Energy= 6.805856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738155 0.775431 -0.010817 2 6 0 -1.637151 1.442257 -0.816899 3 6 0 -1.697525 2.852022 -0.819427 4 6 0 -0.859392 3.596068 -0.015870 5 6 0 1.019502 2.950420 -0.754684 6 6 0 1.076272 1.570384 -0.753758 7 1 0 -0.580478 -0.289880 -0.115664 8 1 0 -2.192530 0.900096 -1.581898 9 1 0 -2.297268 3.341918 -1.586243 10 1 0 -0.791633 4.670292 -0.125485 11 1 0 1.512809 3.528058 0.017046 12 1 0 1.618449 1.036640 0.016967 13 1 0 -0.536947 3.241491 0.958106 14 1 0 -0.448769 1.159995 0.962346 15 1 0 0.843811 3.496104 -1.673899 16 1 0 0.946383 1.011290 -1.672701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379355 0.000000 3 C 2.426205 1.411060 0.000000 4 C 2.823245 2.425996 1.379049 0.000000 5 C 2.893661 3.055525 2.719579 2.119658 0.000000 6 C 2.115670 2.717180 3.056282 2.897355 1.381204 7 H 1.082008 2.146762 3.408023 3.897222 3.669854 8 H 2.144538 1.089774 2.153232 3.390865 3.899392 9 H 3.391115 2.153220 1.089815 2.144330 3.441762 10 H 3.896916 3.407810 2.146696 1.081927 2.575667 11 H 3.555921 3.868887 3.385699 2.373404 1.082860 12 H 2.371199 3.385083 3.871802 3.562505 2.148659 13 H 2.657207 2.756508 2.158298 1.085506 2.332575 14 H 1.085670 2.158156 2.756277 2.657060 2.882643 15 H 3.559568 3.332853 2.757418 2.379066 1.083325 16 H 2.378058 2.755500 3.332660 3.561880 2.146702 6 7 8 9 10 6 C 0.000000 7 H 2.571491 0.000000 8 H 3.438047 2.482860 0.000000 9 H 3.900274 4.277841 2.444071 0.000000 10 H 3.673313 4.964675 4.277620 2.483008 0.000000 11 H 2.148765 4.356159 4.815843 4.137858 2.575940 12 H 1.082984 2.571484 4.135042 4.818446 4.362593 13 H 2.885404 3.691268 3.830758 3.095565 1.811217 14 H 2.332205 1.811516 3.095388 3.830541 3.690951 15 H 2.146880 4.334786 3.995884 3.146083 2.539878 16 H 1.083473 2.539432 3.142194 3.995069 4.336228 11 12 13 14 15 11 H 0.000000 12 H 2.493656 0.000000 13 H 2.273591 3.223793 0.000000 14 H 3.217002 2.276477 2.083367 0.000000 15 H 1.818756 3.083513 2.983081 3.752060 0.000000 16 H 3.083862 1.818597 3.754359 2.985303 2.486930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.364353 1.414670 0.509973 2 6 0 1.251749 0.719307 -0.284772 3 6 0 1.268314 -0.691655 -0.285465 4 6 0 0.397937 -1.408375 0.508595 5 6 0 -1.451038 -0.705536 -0.253150 6 6 0 -1.464905 0.675598 -0.253992 7 1 0 0.241118 2.484242 0.402407 8 1 0 1.832794 1.243068 -1.043500 9 1 0 1.861651 -1.200833 -1.044666 10 1 0 0.298144 -2.480104 0.399024 11 1 0 -1.971229 -1.266676 0.513079 12 1 0 -1.999393 1.226819 0.509771 13 1 0 0.075068 -1.042825 1.478364 14 1 0 0.051566 1.040409 1.479908 15 1 0 -1.281433 -1.257479 -1.169767 16 1 0 -1.306751 1.229322 -1.171756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962372 3.8621799 2.4525249 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 144.0176528609 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000105 -0.002193 -0.004143 Ang= -0.54 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) = 0.112857793819 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000829623 -0.000045534 0.000254532 2 6 0.000115520 -0.000928464 0.000138044 3 6 0.000018530 0.000868613 0.000080585 4 6 -0.000685009 0.000034240 0.000279557 5 6 0.000763368 -0.000455568 -0.000310026 6 6 0.000815397 0.000542489 -0.000344275 7 1 0.000118393 0.000076720 -0.000036445 8 1 0.000048628 -0.000011747 -0.000045507 9 1 0.000057500 0.000012591 -0.000053589 10 1 0.000112353 -0.000056039 -0.000043077 11 1 -0.000180960 -0.000005191 0.000003554 12 1 -0.000234217 -0.000005882 0.000038847 13 1 0.000054900 -0.000014113 -0.000046704 14 1 0.000082632 -0.000015584 -0.000081671 15 1 -0.000135230 -0.000017790 0.000081903 16 1 -0.000122180 0.000021260 0.000084271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928464 RMS 0.000326899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000717241 RMS 0.000120837 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 --- -0.09052 0.00176 0.00761 0.00912 0.01064 Eigenvalues --- 0.01260 0.01409 0.01508 0.01672 0.01879 Eigenvalues --- 0.02105 0.02383 0.02616 0.02834 0.03245 Eigenvalues --- 0.03394 0.04045 0.04265 0.04691 0.05437 Eigenvalues --- 0.05839 0.06166 0.06580 0.08031 0.09102 Eigenvalues --- 0.10747 0.10976 0.12116 0.21781 0.22661 Eigenvalues --- 0.25027 0.26082 0.26428 0.27083 0.27246 Eigenvalues --- 0.27330 0.27685 0.27913 0.39405 0.60793 Eigenvalues --- 0.62186 0.68194 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D19 1 -0.55138 -0.51090 0.22015 0.20374 -0.18897 A34 D22 D38 R5 D44 1 -0.17812 -0.17351 0.14778 -0.14746 -0.14080 RFO step: Lambda0=9.085185677D-06 Lambda=-5.08740672D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202135 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60660 -0.00026 0.00000 0.00085 0.00085 2.60745 R2 3.99804 0.00050 0.00000 -0.00326 -0.00326 3.99478 R3 2.04470 -0.00005 0.00000 -0.00013 -0.00013 2.04457 R4 2.05162 -0.00006 0.00000 -0.00011 -0.00011 2.05151 R5 2.66652 0.00072 0.00000 0.00033 0.00033 2.66685 R6 2.05937 0.00001 0.00000 -0.00025 -0.00025 2.05913 R7 2.60602 -0.00016 0.00000 0.00114 0.00114 2.60716 R8 2.05945 0.00001 0.00000 -0.00028 -0.00028 2.05917 R9 4.00557 0.00041 0.00000 -0.00735 -0.00735 3.99823 R10 2.04455 -0.00004 0.00000 -0.00009 -0.00009 2.04446 R11 2.05131 -0.00004 0.00000 0.00011 0.00012 2.05143 R12 2.61010 -0.00035 0.00000 0.00097 0.00097 2.61107 R13 2.04631 -0.00011 0.00000 -0.00018 -0.00018 2.04612 R14 4.40793 0.00012 0.00000 0.00237 0.00237 4.41030 R15 2.04719 -0.00006 0.00000 -0.00005 -0.00005 2.04714 R16 2.04654 -0.00009 0.00000 -0.00028 -0.00028 2.04626 R17 4.40723 0.00005 0.00000 0.00086 0.00085 4.40808 R18 2.04747 -0.00007 0.00000 -0.00018 -0.00018 2.04729 R19 4.29646 -0.00001 0.00000 0.00399 0.00399 4.30045 A1 1.74374 0.00009 0.00000 0.00068 0.00068 1.74443 A2 2.11101 -0.00001 0.00000 0.00011 0.00011 2.11112 A3 2.12506 0.00009 0.00000 -0.00004 -0.00004 2.12501 A4 1.78334 -0.00009 0.00000 -0.00230 -0.00230 1.78104 A5 1.97879 0.00000 0.00000 -0.00023 -0.00023 1.97856 A6 2.10822 -0.00011 0.00000 -0.00155 -0.00155 2.10666 A7 2.09656 0.00003 0.00000 0.00041 0.00041 2.09697 A8 2.06460 0.00007 0.00000 0.00089 0.00088 2.06549 A9 2.10830 -0.00009 0.00000 -0.00155 -0.00155 2.10675 A10 2.06453 0.00006 0.00000 0.00089 0.00088 2.06541 A11 2.09661 0.00002 0.00000 0.00037 0.00037 2.09699 A12 1.74293 0.00008 0.00000 0.00067 0.00067 1.74361 A13 2.11148 -0.00002 0.00000 -0.00006 -0.00006 2.11142 A14 2.12600 0.00004 0.00000 -0.00090 -0.00090 2.12510 A15 1.78401 -0.00007 0.00000 -0.00337 -0.00337 1.78064 A16 1.97863 0.00002 0.00000 0.00019 0.00019 1.97882 A17 1.91829 0.00002 0.00000 -0.00061 -0.00061 1.91768 A18 1.56372 -0.00008 0.00000 -0.00051 -0.00051 1.56321 A19 1.56936 -0.00003 0.00000 0.00268 0.00268 1.57204 A20 2.11039 0.00001 0.00000 0.00002 0.00002 2.11040 A21 1.72300 0.00002 0.00000 -0.00207 -0.00207 1.72093 A22 2.10659 0.00003 0.00000 -0.00071 -0.00072 2.10587 A23 1.99314 0.00000 0.00000 0.00013 0.00012 1.99326 A24 2.03978 -0.00006 0.00000 0.00295 0.00294 2.04273 A25 1.91815 0.00001 0.00000 -0.00017 -0.00017 1.91798 A26 1.56505 -0.00008 0.00000 -0.00087 -0.00087 1.56418 A27 1.57193 -0.00004 0.00000 0.00050 0.00050 1.57243 A28 2.11003 0.00001 0.00000 0.00006 0.00006 2.11010 A29 1.72079 0.00002 0.00000 0.00025 0.00025 1.72104 A30 2.10608 0.00003 0.00000 -0.00047 -0.00047 2.10561 A31 1.28385 -0.00006 0.00000 -0.00123 -0.00123 1.28262 A32 1.99248 0.00000 0.00000 0.00068 0.00068 1.99316 A33 2.04305 -0.00006 0.00000 0.00036 0.00036 2.04341 A34 1.42553 0.00010 0.00000 -0.00573 -0.00572 1.41981 D1 -1.04129 0.00005 0.00000 0.00038 0.00038 -1.04090 D2 1.91950 0.00000 0.00000 -0.00116 -0.00116 1.91834 D3 -2.97442 0.00011 0.00000 0.00270 0.00270 -2.97172 D4 -0.01364 0.00006 0.00000 0.00116 0.00116 -0.01248 D5 0.58164 -0.00010 0.00000 0.00324 0.00324 0.58488 D6 -2.74076 -0.00015 0.00000 0.00169 0.00169 -2.73906 D7 0.90958 0.00006 0.00000 -0.00052 -0.00052 0.90906 D8 3.05561 0.00004 0.00000 -0.00086 -0.00086 3.05475 D9 -1.23510 0.00004 0.00000 -0.00018 -0.00018 -1.23528 D10 3.08911 0.00005 0.00000 -0.00098 -0.00098 3.08813 D11 -1.04805 0.00003 0.00000 -0.00132 -0.00132 -1.04937 D12 0.94443 0.00002 0.00000 -0.00064 -0.00064 0.94379 D13 -0.00025 -0.00001 0.00000 -0.00034 -0.00034 -0.00059 D14 2.96418 -0.00005 0.00000 -0.00213 -0.00213 2.96205 D15 -2.96428 0.00004 0.00000 0.00122 0.00122 -2.96305 D16 0.00016 0.00000 0.00000 -0.00057 -0.00057 -0.00041 D17 1.03875 -0.00002 0.00000 0.00203 0.00203 1.04079 D18 2.97234 -0.00005 0.00000 -0.00168 -0.00168 2.97066 D19 -0.58011 0.00007 0.00000 -0.00387 -0.00387 -0.58398 D20 -1.92244 0.00002 0.00000 0.00381 0.00381 -1.91863 D21 0.01115 -0.00002 0.00000 0.00009 0.00009 0.01124 D22 2.74188 0.00010 0.00000 -0.00210 -0.00210 2.73978 D23 -0.90520 -0.00005 0.00000 -0.00375 -0.00376 -0.90895 D24 -3.05107 -0.00003 0.00000 -0.00342 -0.00342 -3.05449 D25 1.23896 -0.00003 0.00000 -0.00352 -0.00352 1.23543 D26 -3.08517 -0.00003 0.00000 -0.00273 -0.00273 -3.08790 D27 1.05215 -0.00001 0.00000 -0.00239 -0.00240 1.04975 D28 -0.94101 -0.00001 0.00000 -0.00250 -0.00250 -0.94351 D29 2.13700 0.00000 0.00000 0.00470 0.00470 2.14170 D30 -1.38686 0.00010 0.00000 0.00263 0.00263 -1.38423 D31 -0.00245 0.00001 0.00000 0.00236 0.00237 -0.00008 D32 -1.78433 0.00010 0.00000 0.00355 0.00355 -1.78077 D33 -0.45913 0.00003 0.00000 0.00226 0.00226 -0.45686 D34 1.78617 -0.00001 0.00000 0.00265 0.00265 1.78882 D35 1.77802 -0.00007 0.00000 0.00131 0.00131 1.77932 D36 -0.00386 0.00002 0.00000 0.00250 0.00250 -0.00137 D37 1.32134 -0.00005 0.00000 0.00121 0.00121 1.32254 D38 -2.71655 -0.00009 0.00000 0.00159 0.00159 -2.71496 D39 0.45503 -0.00002 0.00000 0.00140 0.00140 0.45643 D40 -1.32685 0.00007 0.00000 0.00259 0.00259 -1.32426 D41 -0.00165 0.00000 0.00000 0.00130 0.00130 -0.00035 D42 2.24365 -0.00004 0.00000 0.00168 0.00168 2.24533 D43 -1.78816 0.00002 0.00000 -0.00025 -0.00025 -1.78841 D44 2.71315 0.00011 0.00000 0.00094 0.00094 2.71409 D45 -2.24484 0.00005 0.00000 -0.00035 -0.00035 -2.24519 D46 0.00046 0.00000 0.00000 0.00003 0.00003 0.00049 D47 2.15613 -0.00003 0.00000 -0.00352 -0.00351 2.15262 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.009454 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy= 1.999236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737678 0.776328 -0.010765 2 6 0 -1.637757 1.442123 -0.817259 3 6 0 -1.697314 2.852100 -0.819577 4 6 0 -0.857317 3.594071 -0.015015 5 6 0 1.017434 2.951249 -0.755670 6 6 0 1.075139 1.570739 -0.753306 7 1 0 -0.577579 -0.288486 -0.116285 8 1 0 -2.192313 0.899660 -1.582455 9 1 0 -2.295253 3.343304 -1.586755 10 1 0 -0.786630 4.668078 -0.124452 11 1 0 1.511038 3.530011 0.014891 12 1 0 1.616383 1.038124 0.018644 13 1 0 -0.538556 3.238518 0.959886 14 1 0 -0.450291 1.160460 0.963093 15 1 0 0.841911 3.495199 -1.675912 16 1 0 0.946161 1.011110 -1.671942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892332 3.054717 2.717310 2.115770 0.000000 6 C 2.113944 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667257 8 H 2.145084 1.089644 2.153840 3.391007 3.898086 9 H 3.391040 2.153814 1.089667 2.144973 3.437777 10 H 3.893718 3.407519 2.147166 1.081880 2.569161 11 H 3.555299 3.868676 3.383699 2.369410 1.082762 12 H 2.368756 3.383988 3.869588 3.557132 2.149035 13 H 2.654090 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755835 2.654209 2.883625 15 H 3.558100 3.331840 2.755820 2.378177 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146806 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437161 2.483689 0.000000 9 H 3.898226 4.278152 2.445815 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815814 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332658 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331704 3.994004 3.142104 2.536694 16 H 1.083380 2.535903 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275543 2.079933 0.000000 15 H 1.818724 3.083593 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753964 2.985933 2.486279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992777 3.8658807 2.4556933 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 144.0466327659 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000141 0.000151 0.003488 Ang= 0.40 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) = 0.112860304620 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000085927 -0.000020218 0.000017176 2 6 0.000026433 0.000055603 0.000019506 3 6 -0.000016291 -0.000084047 -0.000019221 4 6 0.000015808 0.000019978 0.000000721 5 6 0.000000241 -0.000025228 0.000025685 6 6 0.000059174 0.000030326 -0.000029205 7 1 -0.000008458 0.000001098 -0.000000723 8 1 0.000005659 0.000001108 -0.000003135 9 1 0.000001074 -0.000002320 -0.000001047 10 1 -0.000030244 0.000011950 0.000015666 11 1 0.000019433 -0.000008455 -0.000001036 12 1 -0.000009589 0.000005109 -0.000000714 13 1 0.000028343 0.000012512 -0.000019911 14 1 0.000010884 -0.000002644 -0.000017015 15 1 -0.000019212 0.000000770 0.000003874 16 1 0.000002672 0.000004458 0.000009380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085927 RMS 0.000025594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059149 RMS 0.000011593 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 --- -0.09014 0.00105 0.00780 0.00924 0.01020 Eigenvalues --- 0.01306 0.01411 0.01532 0.01710 0.01935 Eigenvalues --- 0.02110 0.02416 0.02628 0.02818 0.03280 Eigenvalues --- 0.03397 0.04081 0.04257 0.04578 0.05437 Eigenvalues --- 0.05837 0.06093 0.06554 0.08030 0.09040 Eigenvalues --- 0.10748 0.10974 0.12115 0.21777 0.22659 Eigenvalues --- 0.25029 0.26082 0.26432 0.27082 0.27246 Eigenvalues --- 0.27328 0.27685 0.27915 0.39518 0.60825 Eigenvalues --- 0.62181 0.68066 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D19 1 -0.55343 -0.51387 0.21575 0.20107 -0.18484 A34 D22 R5 D38 D44 1 -0.17535 -0.17139 -0.15244 0.14626 -0.13786 RFO step: Lambda0=1.916829702D-08 Lambda=-2.26569180D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032073 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00003 0.00000 -0.00002 -0.00002 2.60743 R2 3.99478 0.00005 0.00000 0.00072 0.00072 3.99549 R3 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04456 R4 2.05151 -0.00001 0.00000 -0.00008 -0.00008 2.05143 R5 2.66685 -0.00006 0.00000 -0.00023 -0.00023 2.66662 R6 2.05913 0.00000 0.00000 0.00004 0.00004 2.05917 R7 2.60716 0.00003 0.00000 0.00012 0.00012 2.60729 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05919 R9 3.99823 0.00001 0.00000 -0.00102 -0.00102 3.99721 R10 2.04446 0.00001 0.00000 0.00006 0.00006 2.04451 R11 2.05143 0.00000 0.00000 -0.00004 -0.00004 2.05138 R12 2.61107 -0.00002 0.00000 0.00004 0.00004 2.61111 R13 2.04612 0.00001 0.00000 0.00003 0.00003 2.04616 R14 4.41030 -0.00001 0.00000 -0.00147 -0.00147 4.40883 R15 2.04714 0.00000 0.00000 0.00003 0.00003 2.04716 R16 2.04626 -0.00001 0.00000 -0.00004 -0.00004 2.04622 R17 4.40808 0.00000 0.00000 0.00003 0.00003 4.40812 R18 2.04729 -0.00001 0.00000 -0.00006 -0.00006 2.04723 R19 4.30045 0.00000 0.00000 -0.00008 -0.00008 4.30037 A1 1.74443 0.00000 0.00000 -0.00021 -0.00021 1.74422 A2 2.11112 0.00000 0.00000 -0.00007 -0.00007 2.11105 A3 2.12501 0.00001 0.00000 0.00013 0.00013 2.12515 A4 1.78104 0.00001 0.00000 0.00028 0.00028 1.78131 A5 1.97856 0.00000 0.00000 0.00004 0.00004 1.97860 A6 2.10666 0.00002 0.00000 0.00018 0.00018 2.10685 A7 2.09697 -0.00001 0.00000 -0.00013 -0.00013 2.09684 A8 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06546 A9 2.10675 0.00000 0.00000 0.00011 0.00011 2.10686 A10 2.06541 0.00000 0.00000 0.00002 0.00002 2.06543 A11 2.09699 0.00000 0.00000 -0.00012 -0.00012 2.09686 A12 1.74361 0.00000 0.00000 0.00025 0.00025 1.74385 A13 2.11142 0.00000 0.00000 -0.00023 -0.00023 2.11119 A14 2.12510 0.00000 0.00000 0.00016 0.00016 2.12526 A15 1.78064 0.00002 0.00000 0.00074 0.00074 1.78138 A16 1.97882 -0.00001 0.00000 -0.00019 -0.00019 1.97863 A17 1.91768 0.00000 0.00000 0.00013 0.00013 1.91781 A18 1.56321 0.00001 0.00000 0.00076 0.00076 1.56397 A19 1.57204 0.00000 0.00000 -0.00015 -0.00015 1.57190 A20 2.11040 0.00001 0.00000 -0.00018 -0.00018 2.11022 A21 1.72093 0.00001 0.00000 0.00012 0.00012 1.72105 A22 2.10587 -0.00001 0.00000 -0.00008 -0.00008 2.10579 A23 1.99326 0.00000 0.00000 -0.00004 -0.00004 1.99322 A24 2.04273 -0.00001 0.00000 0.00000 0.00000 2.04273 A25 1.91798 0.00000 0.00000 0.00001 0.00001 1.91799 A26 1.56418 0.00000 0.00000 0.00010 0.00010 1.56428 A27 1.57243 0.00000 0.00000 -0.00026 -0.00026 1.57217 A28 2.11010 0.00000 0.00000 -0.00003 -0.00003 2.11006 A29 1.72104 0.00000 0.00000 0.00021 0.00021 1.72125 A30 2.10561 0.00000 0.00000 0.00006 0.00006 2.10568 A31 1.28262 0.00000 0.00000 -0.00006 -0.00006 1.28256 A32 1.99316 0.00000 0.00000 0.00003 0.00003 1.99319 A33 2.04341 0.00000 0.00000 -0.00034 -0.00034 2.04307 A34 1.41981 0.00002 0.00000 0.00030 0.00030 1.42011 D1 -1.04090 0.00000 0.00000 0.00009 0.00009 -1.04081 D2 1.91834 0.00001 0.00000 0.00023 0.00023 1.91857 D3 -2.97172 0.00000 0.00000 -0.00007 -0.00007 -2.97179 D4 -0.01248 0.00000 0.00000 0.00007 0.00007 -0.01241 D5 0.58488 -0.00002 0.00000 -0.00037 -0.00037 0.58451 D6 -2.73906 -0.00001 0.00000 -0.00024 -0.00024 -2.73930 D7 0.90906 0.00000 0.00000 -0.00038 -0.00038 0.90868 D8 3.05475 0.00000 0.00000 -0.00037 -0.00037 3.05437 D9 -1.23528 0.00000 0.00000 -0.00034 -0.00034 -1.23562 D10 3.08813 -0.00001 0.00000 -0.00044 -0.00044 3.08770 D11 -1.04937 0.00000 0.00000 -0.00043 -0.00043 -1.04980 D12 0.94379 0.00000 0.00000 -0.00040 -0.00040 0.94339 D13 -0.00059 0.00000 0.00000 0.00054 0.00054 -0.00005 D14 2.96205 0.00001 0.00000 0.00054 0.00054 2.96259 D15 -2.96305 0.00000 0.00000 0.00041 0.00041 -2.96264 D16 -0.00041 0.00000 0.00000 0.00042 0.00042 0.00001 D17 1.04079 0.00000 0.00000 -0.00027 -0.00027 1.04051 D18 2.97066 0.00002 0.00000 0.00072 0.00072 2.97138 D19 -0.58398 0.00001 0.00000 -0.00011 -0.00011 -0.58409 D20 -1.91863 -0.00001 0.00000 -0.00029 -0.00029 -1.91892 D21 0.01124 0.00001 0.00000 0.00070 0.00070 0.01194 D22 2.73978 0.00001 0.00000 -0.00013 -0.00013 2.73966 D23 -0.90895 0.00002 0.00000 0.00005 0.00005 -0.90890 D24 -3.05449 0.00001 0.00000 -0.00011 -0.00011 -3.05459 D25 1.23543 0.00001 0.00000 -0.00007 -0.00007 1.23537 D26 -3.08790 0.00001 0.00000 -0.00006 -0.00006 -3.08795 D27 1.04975 0.00000 0.00000 -0.00021 -0.00021 1.04954 D28 -0.94351 0.00000 0.00000 -0.00017 -0.00017 -0.94368 D29 2.14170 -0.00001 0.00000 0.00011 0.00011 2.14181 D30 -1.38423 -0.00002 0.00000 -0.00068 -0.00068 -1.38490 D31 -0.00008 0.00000 0.00000 0.00022 0.00022 0.00014 D32 -1.78077 0.00000 0.00000 0.00011 0.00011 -1.78066 D33 -0.45686 0.00000 0.00000 0.00015 0.00015 -0.45671 D34 1.78882 0.00000 0.00000 -0.00007 -0.00007 1.78875 D35 1.77932 0.00001 0.00000 0.00119 0.00119 1.78051 D36 -0.00137 0.00001 0.00000 0.00107 0.00107 -0.00030 D37 1.32254 0.00001 0.00000 0.00112 0.00112 1.32366 D38 -2.71496 0.00001 0.00000 0.00089 0.00089 -2.71407 D39 0.45643 0.00000 0.00000 0.00041 0.00041 0.45684 D40 -1.32426 0.00000 0.00000 0.00030 0.00030 -1.32396 D41 -0.00035 0.00000 0.00000 0.00034 0.00034 -0.00001 D42 2.24533 0.00000 0.00000 0.00011 0.00011 2.24544 D43 -1.78841 0.00001 0.00000 0.00035 0.00035 -1.78805 D44 2.71409 0.00001 0.00000 0.00024 0.00024 2.71433 D45 -2.24519 0.00001 0.00000 0.00029 0.00029 -2.24490 D46 0.00049 0.00000 0.00000 0.00006 0.00006 0.00055 D47 2.15262 0.00001 0.00000 0.00028 0.00028 2.15290 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-1.037006D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1139 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4112 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1158 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,13) 2.3338 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0828 -DE/DX = 0.0 ! ! R17 R(6,14) 2.3327 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,13) 2.2757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.7544 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0459 -DE/DX = 0.0 ! ! A5 A(7,1,14) 113.3631 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.703 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.1477 -DE/DX = 0.0 ! ! A8 A(3,2,8) 118.3436 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.708 -DE/DX = 0.0 ! ! A10 A(2,3,9) 118.3395 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1485 -DE/DX = 0.0 ! ! A12 A(3,4,5) 99.9012 -DE/DX = 0.0 ! ! A13 A(3,4,10) 120.9756 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.7592 -DE/DX = 0.0 ! ! A15 A(5,4,10) 102.0232 -DE/DX = 0.0 ! ! A16 A(10,4,13) 113.3783 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.8747 -DE/DX = 0.0 ! ! A18 A(4,5,11) 89.5654 -DE/DX = 0.0 ! ! A19 A(4,5,15) 90.0714 -DE/DX = 0.0 ! ! A20 A(6,5,11) 120.9173 -DE/DX = 0.0 ! ! A21 A(6,5,13) 98.6019 -DE/DX = 0.0 ! ! A22 A(6,5,15) 120.6575 -DE/DX = 0.0 ! ! A23 A(11,5,15) 114.2055 -DE/DX = 0.0 ! ! A24 A(13,5,15) 117.0397 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8924 -DE/DX = 0.0 ! ! A26 A(1,6,12) 89.621 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.0935 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.8996 -DE/DX = 0.0 ! ! A29 A(5,6,14) 98.6083 -DE/DX = 0.0 ! ! A30 A(5,6,16) 120.6428 -DE/DX = 0.0 ! ! A31 A(12,6,14) 73.4888 -DE/DX = 0.0 ! ! A32 A(12,6,16) 114.1996 -DE/DX = 0.0 ! ! A33 A(14,6,16) 117.0787 -DE/DX = 0.0 ! ! A34 A(4,13,11) 81.3491 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9125 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.2671 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.7151 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 33.5114 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -156.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.0855 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 175.0241 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -70.7764 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 176.9371 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -60.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 54.0751 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0339 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 169.7131 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -169.7704 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0234 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 59.6327 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 170.2063 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -33.4598 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -109.9294 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 0.6442 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 156.9781 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -52.0792 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -175.0092 -DE/DX = 0.0 ! ! D25 D(3,4,5,15) 70.7851 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -176.9235 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 60.1464 -DE/DX = 0.0 ! ! D28 D(10,4,5,15) -54.0593 -DE/DX = 0.0 ! ! D29 D(3,4,13,11) 122.7102 -DE/DX = 0.0 ! ! D30 D(10,4,13,11) -79.3104 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0046 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -102.0307 -DE/DX = 0.0 ! ! D33 D(4,5,6,14) -26.1763 -DE/DX = 0.0 ! ! D34 D(4,5,6,16) 102.4917 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 101.9478 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0784 -DE/DX = 0.0 ! ! D37 D(11,5,6,14) 75.7761 -DE/DX = 0.0 ! ! D38 D(11,5,6,16) -155.556 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) 26.1516 -DE/DX = 0.0 ! ! D40 D(13,5,6,12) -75.8745 -DE/DX = 0.0 ! ! D41 D(13,5,6,14) -0.0201 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) 128.6479 -DE/DX = 0.0 ! ! D43 D(15,5,6,1) -102.4681 -DE/DX = 0.0 ! ! D44 D(15,5,6,12) 155.5058 -DE/DX = 0.0 ! ! D45 D(15,5,6,14) -128.6398 -DE/DX = 0.0 ! ! D46 D(15,5,6,16) 0.0282 -DE/DX = 0.0 ! ! D47 D(11,5,13,4) 123.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737678 0.776328 -0.010765 2 6 0 -1.637757 1.442123 -0.817259 3 6 0 -1.697314 2.852100 -0.819577 4 6 0 -0.857317 3.594071 -0.015015 5 6 0 1.017434 2.951249 -0.755670 6 6 0 1.075139 1.570739 -0.753306 7 1 0 -0.577579 -0.288486 -0.116285 8 1 0 -2.192313 0.899660 -1.582455 9 1 0 -2.295253 3.343304 -1.586755 10 1 0 -0.786630 4.668078 -0.124452 11 1 0 1.511038 3.530011 0.014891 12 1 0 1.616383 1.038124 0.018644 13 1 0 -0.538556 3.238518 0.959886 14 1 0 -0.450291 1.160460 0.963093 15 1 0 0.841911 3.495199 -1.675912 16 1 0 0.946161 1.011110 -1.671942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892332 3.054717 2.717310 2.115770 0.000000 6 C 2.113944 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667257 8 H 2.145084 1.089644 2.153840 3.391007 3.898086 9 H 3.391040 2.153814 1.089667 2.144973 3.437777 10 H 3.893718 3.407519 2.147166 1.081880 2.569161 11 H 3.555299 3.868676 3.383699 2.369410 1.082762 12 H 2.368756 3.383988 3.869588 3.557132 2.149035 13 H 2.654090 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755835 2.654209 2.883625 15 H 3.558100 3.331840 2.755820 2.378177 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146806 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437161 2.483689 0.000000 9 H 3.898226 4.278152 2.445815 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815814 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332658 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331704 3.994004 3.142104 2.536694 16 H 1.083380 2.535903 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275543 2.079933 0.000000 15 H 1.818724 3.083593 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753964 2.985933 2.486279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992777 3.8658807 2.4556933 ********************************************************************** 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 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268607 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280259 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.850801 0.000000 0.000000 15 H 0.000000 0.000000 0.856153 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149199 15 H 0.143847 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0011 Z= 0.1479 Tot= 0.5516 N-N= 1.440466327659D+02 E-N=-2.461433538513D+02 KE=-2.102700621628D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|MMN115|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||exercise1_ts_opt_trial3_pm6||0,1|C,-0.7376775846,0.776327827 9,-0.0107651592|C,-1.6377565338,1.4421227275,-0.8172588401|C,-1.697313 5087,2.8521000219,-0.8195773716|C,-0.8573170767,3.5940705206,-0.015015 177|C,1.0174344926,2.951249373,-0.7556700163|C,1.0751388527,1.57073896 68,-0.7533060744|H,-0.5775794315,-0.2884864491,-0.1162851241|H,-2.1923 132553,0.8996604597,-1.5824548461|H,-2.2952532459,3.3433039413,-1.5867 552736|H,-0.7866302443,4.6680780357,-0.1244517181|H,1.5110378546,3.530 0108715,0.0148907385|H,1.6163833747,1.0381240637,0.0186441305|H,-0.538 5555892,3.2385177051,0.9598857447|H,-0.4502910813,1.160460446,0.963093 3747|H,0.8419107555,3.4951990657,-1.6759116004|H,0.9461614211,1.011110 1427,-1.6719417877||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RM SD=7.568e-009|RMSF=2.559e-005|Dipole=0.2081926,0.0084342,0.0607117|PG= C01 [X(C6H10)]||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:18:16 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.chk" --------------------------- exercise1_ts_opt_trial3_pm6 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7376775846,0.7763278279,-0.0107651592 C,0,-1.6377565338,1.4421227275,-0.8172588401 C,0,-1.6973135087,2.8521000219,-0.8195773716 C,0,-0.8573170767,3.5940705206,-0.015015177 C,0,1.0174344926,2.951249373,-0.7556700163 C,0,1.0751388527,1.5707389668,-0.7533060744 H,0,-0.5775794315,-0.2884864491,-0.1162851241 H,0,-2.1923132553,0.8996604597,-1.5824548461 H,0,-2.2952532459,3.3433039413,-1.5867552736 H,0,-0.7866302443,4.6680780357,-0.1244517181 H,0,1.5110378546,3.5300108715,0.0148907385 H,0,1.6163833747,1.0381240637,0.0186441305 H,0,-0.5385555892,3.2385177051,0.9598857447 H,0,-0.4502910813,1.160460446,0.9630933747 H,0,0.8419107555,3.4951990657,-1.6759116004 H,0,0.9461614211,1.0111101427,-1.6719417877 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1139 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4112 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1158 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,13) 2.3338 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(6,14) 2.3327 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,13) 2.2757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9582 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 121.7544 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 102.0459 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 113.3631 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.703 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.1477 calculate D2E/DX2 analytically ! ! A8 A(3,2,8) 118.3436 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.708 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 118.3395 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1485 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 99.9012 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 120.9756 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 121.7592 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 102.0232 calculate D2E/DX2 analytically ! ! A16 A(10,4,13) 113.3783 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 109.8747 calculate D2E/DX2 analytically ! ! A18 A(4,5,11) 89.5654 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 90.0714 calculate D2E/DX2 analytically ! ! A20 A(6,5,11) 120.9173 calculate D2E/DX2 analytically ! ! A21 A(6,5,13) 98.6019 calculate D2E/DX2 analytically ! ! A22 A(6,5,15) 120.6575 calculate D2E/DX2 analytically ! ! A23 A(11,5,15) 114.2055 calculate D2E/DX2 analytically ! ! A24 A(13,5,15) 117.0397 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8924 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 89.621 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.0935 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.8996 calculate D2E/DX2 analytically ! ! A29 A(5,6,14) 98.6083 calculate D2E/DX2 analytically ! ! A30 A(5,6,16) 120.6428 calculate D2E/DX2 analytically ! ! A31 A(12,6,14) 73.4888 calculate D2E/DX2 analytically ! ! A32 A(12,6,16) 114.1996 calculate D2E/DX2 analytically ! ! A33 A(14,6,16) 117.0787 calculate D2E/DX2 analytically ! ! A34 A(4,13,11) 81.3491 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6394 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.9125 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2671 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7151 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 33.5114 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -156.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.0855 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 175.0241 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -70.7764 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 176.9371 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -60.1244 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 54.0751 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -0.0339 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,9) 169.7131 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,4) -169.7704 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,9) -0.0234 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 59.6327 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 170.2063 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,13) -33.4598 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -109.9294 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 0.6442 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,13) 156.9781 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -52.0792 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -175.0092 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,15) 70.7851 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -176.9235 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 60.1464 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,15) -54.0593 calculate D2E/DX2 analytically ! ! D29 D(3,4,13,11) 122.7102 calculate D2E/DX2 analytically ! ! D30 D(10,4,13,11) -79.3104 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.0046 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,12) -102.0307 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,14) -26.1763 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,16) 102.4917 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 101.9478 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0784 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,14) 75.7761 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,16) -155.556 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 26.1516 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,12) -75.8745 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,14) -0.0201 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,16) 128.6479 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,1) -102.4681 calculate D2E/DX2 analytically ! ! D44 D(15,5,6,12) 155.5058 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,14) -128.6398 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,16) 0.0282 calculate D2E/DX2 analytically ! ! D47 D(11,5,13,4) 123.336 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 -0.737678 0.776328 -0.010765 2 6 0 -1.637757 1.442123 -0.817259 3 6 0 -1.697314 2.852100 -0.819577 4 6 0 -0.857317 3.594071 -0.015015 5 6 0 1.017434 2.951249 -0.755670 6 6 0 1.075139 1.570739 -0.753306 7 1 0 -0.577579 -0.288486 -0.116285 8 1 0 -2.192313 0.899660 -1.582455 9 1 0 -2.295253 3.343304 -1.586755 10 1 0 -0.786630 4.668078 -0.124452 11 1 0 1.511038 3.530011 0.014891 12 1 0 1.616383 1.038124 0.018644 13 1 0 -0.538556 3.238518 0.959886 14 1 0 -0.450291 1.160460 0.963093 15 1 0 0.841911 3.495199 -1.675912 16 1 0 0.946161 1.011110 -1.671942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892332 3.054717 2.717310 2.115770 0.000000 6 C 2.113944 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667257 8 H 2.145084 1.089644 2.153840 3.391007 3.898086 9 H 3.391040 2.153814 1.089667 2.144973 3.437777 10 H 3.893718 3.407519 2.147166 1.081880 2.569161 11 H 3.555299 3.868676 3.383699 2.369410 1.082762 12 H 2.368756 3.383988 3.869588 3.557132 2.149035 13 H 2.654090 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755835 2.654209 2.883625 15 H 3.558100 3.331840 2.755820 2.378177 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146806 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437161 2.483689 0.000000 9 H 3.898226 4.278152 2.445815 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815814 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332658 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331704 3.994004 3.142104 2.536694 16 H 1.083380 2.535903 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275543 2.079933 0.000000 15 H 1.818724 3.083593 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753964 2.985933 2.486279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992777 3.8658807 2.4556933 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 144.0466327659 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: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_trial3_pm6.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) = 0.112860304620 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -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=9.41D-04 Max=8.89D-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=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.66D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.64D-08 Max=1.15D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.32D-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 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268607 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280259 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.850801 0.000000 0.000000 15 H 0.000000 0.000000 0.856153 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149199 15 H 0.143847 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 APT charges: 1 1 C -0.219446 2 C -0.194824 3 C -0.193923 4 C -0.220109 5 C -0.303750 6 C -0.303758 7 H 0.154965 8 H 0.154348 9 H 0.154212 10 H 0.154913 11 H 0.150690 12 H 0.150718 13 H 0.122282 14 H 0.122192 15 H 0.135704 16 H 0.135711 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057711 2 C -0.040476 3 C -0.039711 4 C 0.057085 5 C -0.017355 6 C -0.017330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0011 Z= 0.1479 Tot= 0.5516 N-N= 1.440466327659D+02 E-N=-2.461433538501D+02 KE=-2.102700621686D+01 Exact polarizability: 62.749 -0.018 67.149 -6.722 -0.033 33.566 Approx polarizability: 52.463 -0.020 60.141 -7.651 -0.036 24.979 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 --- -948.0177 -2.5322 -1.3452 -0.0704 -0.0047 1.9837 Low frequencies --- 5.3293 145.1340 200.7474 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5159216 4.8946022 3.6307754 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 -- -948.0177 145.1339 200.7474 Red. masses -- 6.8372 2.0447 4.7314 Frc consts -- 3.6204 0.0254 0.1123 IR Inten -- 15.7243 0.5757 2.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.25 0.14 -0.11 5 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 6 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 7 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.25 0.14 0.10 8 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 9 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.11 11 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 12 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 13 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 14 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.11 0.01 15 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 16 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3031 355.1042 406.8194 Red. masses -- 2.6576 2.7474 2.0290 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6355 1.2589 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 -0.05 -0.01 -0.06 2 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 5 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 6 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 7 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 8 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 9 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 12 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 13 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 14 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 15 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 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 -- 467.4228 592.4376 661.9202 Red. masses -- 3.6327 2.3569 1.0869 Frc consts -- 0.4676 0.4874 0.2806 IR Inten -- 3.5579 3.2296 5.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 3 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 5 6 0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 6 6 -0.27 0.06 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 7 1 0.09 -0.02 0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 8 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 9 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 10 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 1 0.30 0.06 0.14 0.00 0.00 0.01 0.41 0.08 0.29 12 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 13 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 14 1 0.01 -0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 15 1 0.29 0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 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 -- 712.8939 796.7800 863.1317 Red. masses -- 1.1618 1.2233 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7735 0.0036 9.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 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 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 5 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 6 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 7 1 0.31 0.10 0.31 0.41 0.11 0.33 0.00 0.00 0.00 8 1 0.28 0.03 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 9 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 10 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 12 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 13 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 15 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 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 -- 897.9806 924.2088 927.0896 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9253 26.7417 0.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 7 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 8 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 -0.02 -0.03 9 1 0.20 -0.06 0.20 -0.34 0.02 -0.27 0.00 -0.02 0.03 10 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 -0.01 0.00 0.02 11 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 13 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 14 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 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 -- 954.7456 973.5247 1035.6438 Red. masses -- 1.3238 1.4212 1.1320 Frc consts -- 0.7110 0.7936 0.7153 IR Inten -- 5.4646 2.0752 0.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 3 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 4 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 5 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 6 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 7 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 8 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 9 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 11 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 12 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.01 0.12 14 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 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 -- 1047.8732 1092.1663 1092.7954 Red. masses -- 1.4823 1.2367 1.3045 Frc consts -- 0.9589 0.8691 0.9179 IR Inten -- 10.1579 88.3707 25.1551 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.02 0.00 0.03 0.08 0.04 0.05 2 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 4 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 5 6 0.03 0.00 0.01 0.08 -0.01 0.03 -0.05 0.01 -0.01 6 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.10 0.01 0.03 7 1 -0.39 0.05 0.28 -0.08 -0.02 -0.09 -0.40 -0.05 -0.16 8 1 -0.04 -0.21 -0.06 0.00 0.09 0.02 0.00 -0.04 -0.03 9 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.10 0.03 10 1 0.39 0.05 -0.28 -0.37 0.05 -0.18 0.16 -0.01 0.01 11 1 -0.13 0.01 -0.08 -0.39 0.10 -0.20 0.09 -0.04 0.04 12 1 0.13 0.02 0.08 -0.16 -0.03 -0.08 -0.38 -0.12 -0.19 13 1 -0.15 -0.31 0.10 -0.44 0.10 -0.17 0.13 -0.09 0.08 14 1 0.15 -0.31 -0.10 -0.15 0.01 -0.03 -0.44 -0.15 -0.18 15 1 -0.20 0.04 -0.05 -0.48 0.08 -0.13 0.13 0.03 0.01 16 1 0.20 0.04 0.05 -0.17 -0.07 -0.07 -0.48 -0.05 -0.11 22 23 24 A A A Frequencies -- 1132.4242 1176.3898 1247.8346 Red. masses -- 1.4927 1.2991 1.1551 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3247 3.2308 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 8 1 0.01 0.01 0.01 -0.21 0.60 0.13 -0.26 0.55 0.22 9 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 12 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.0885 1306.1616 1324.1825 Red. masses -- 1.1638 1.0427 1.1123 Frc consts -- 1.1554 1.0481 1.1491 IR Inten -- 4.1873 0.3213 23.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.01 -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 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 6 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 7 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 8 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 9 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 12 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 14 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 15 1 -0.02 -0.01 0.00 0.10 0.44 -0.22 -0.15 -0.41 0.26 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 -- 1328.2575 1388.6793 1443.9907 Red. masses -- 1.1035 2.1694 3.9022 Frc consts -- 1.1470 2.4649 4.7939 IR Inten -- 9.6604 15.5530 1.3703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 3 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 4 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 6 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 7 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 8 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.02 9 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.02 10 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 12 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 13 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 14 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 15 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 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 -- 1605.8548 1609.8673 2704.6497 Red. masses -- 8.9451 7.0525 1.0872 Frc consts -- 13.5910 10.7689 4.6857 IR Inten -- 1.5989 0.1686 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.15 0.14 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 3 6 0.13 0.34 -0.11 0.25 0.22 -0.24 0.00 0.00 0.00 4 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 5 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 6 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 7 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 8 1 -0.01 -0.01 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 9 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.23 0.27 -0.33 12 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 13 1 -0.11 0.13 0.01 -0.10 0.17 0.09 -0.05 0.04 0.13 14 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 -0.08 0.00 0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.6557 2711.7163 2735.7774 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7088 4.7167 4.8807 IR Inten -- 26.5069 9.9804 86.9680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 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 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 7 1 -0.06 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 8 1 -0.09 -0.08 0.11 -0.11 -0.09 0.13 -0.02 -0.02 0.02 9 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 10 1 -0.05 -0.35 -0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 11 1 -0.03 -0.04 0.05 -0.06 -0.07 0.08 0.24 0.29 -0.35 12 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.28 -0.34 13 1 0.18 -0.16 -0.52 -0.17 0.16 0.50 0.01 -0.01 -0.03 14 1 0.18 0.17 -0.54 0.16 0.15 -0.48 0.01 0.01 -0.03 15 1 0.00 0.02 0.02 -0.02 0.07 0.10 0.07 -0.27 -0.39 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 -- 2752.0909 2758.4313 2762.5727 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7202 4.7289 IR Inten -- 65.7407 90.5345 28.4317 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 7 1 0.02 -0.16 0.01 0.04 -0.29 0.03 -0.06 0.50 -0.05 8 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.03 -0.02 0.03 9 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 0.00 -0.01 10 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.05 0.50 0.05 11 1 -0.01 -0.01 0.02 -0.18 -0.19 0.28 -0.11 -0.12 0.16 12 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 13 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.31 14 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 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 -- 2763.7479 2771.6507 2774.1250 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8181 4.7523 4.7721 IR Inten -- 118.3073 24.6436 140.8793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.02 -0.01 5 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 6 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 7 1 0.01 -0.09 0.01 -0.06 0.52 -0.05 0.03 -0.25 0.03 8 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 9 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 10 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 11 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.23 0.31 12 1 -0.07 0.07 0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 13 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.08 0.19 14 1 0.07 0.07 -0.19 -0.09 -0.12 0.30 0.06 0.07 -0.18 15 1 0.03 -0.10 -0.17 0.03 -0.11 -0.19 0.07 -0.23 -0.38 16 1 0.03 0.10 -0.16 0.04 0.12 -0.21 -0.07 -0.22 0.36 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23580 466.83831 734.92125 X 0.99964 -0.00162 -0.02684 Y 0.00162 1.00000 -0.00011 Z 0.02684 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18553 0.11785 Rotational constants (GHZ): 4.39928 3.86588 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.82 288.83 391.78 510.92 585.32 (Kelvin) 672.52 852.38 952.35 1025.69 1146.39 1241.85 1291.99 1329.73 1333.87 1373.66 1400.68 1490.06 1507.65 1571.38 1572.29 1629.30 1692.56 1795.35 1867.66 1879.27 1905.20 1911.06 1998.00 2077.58 2310.46 2316.24 3891.38 3897.15 3901.55 3936.17 3959.64 3968.76 3974.72 3976.41 3987.78 3991.34 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= 0.099767 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= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.126 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.143 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 0.128911D-45 -45.889709 -105.664960 Total V=0 0.356711D+14 13.552317 31.205363 Vib (Bot) 0.328418D-58 -58.483573 -134.663404 Vib (Bot) 1 0.139905D+01 0.145833 0.335792 Vib (Bot) 2 0.992981D+00 -0.003059 -0.007044 Vib (Bot) 3 0.708893D+00 -0.149419 -0.344050 Vib (Bot) 4 0.517835D+00 -0.285809 -0.658098 Vib (Bot) 5 0.435924D+00 -0.360589 -0.830288 Vib (Bot) 6 0.361643D+00 -0.441720 -1.017099 Vib (Bot) 7 0.254001D+00 -0.595164 -1.370416 Vib (V=0) 0.908767D+01 0.958453 2.206919 Vib (V=0) 1 0.198571D+01 0.297916 0.685977 Vib (V=0) 2 0.161176D+01 0.207300 0.477327 Vib (V=0) 3 0.136748D+01 0.135923 0.312973 Vib (V=0) 4 0.121983D+01 0.086299 0.198710 Vib (V=0) 5 0.116335D+01 0.065709 0.151301 Vib (V=0) 6 0.111708D+01 0.048084 0.110716 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085926 -0.000020218 0.000017176 2 6 0.000026433 0.000055603 0.000019506 3 6 -0.000016291 -0.000084047 -0.000019222 4 6 0.000015808 0.000019978 0.000000722 5 6 0.000000241 -0.000025228 0.000025686 6 6 0.000059173 0.000030325 -0.000029205 7 1 -0.000008458 0.000001098 -0.000000723 8 1 0.000005659 0.000001109 -0.000003135 9 1 0.000001074 -0.000002320 -0.000001047 10 1 -0.000030244 0.000011950 0.000015666 11 1 0.000019433 -0.000008455 -0.000001036 12 1 -0.000009589 0.000005109 -0.000000714 13 1 0.000028343 0.000012512 -0.000019911 14 1 0.000010884 -0.000002644 -0.000017015 15 1 -0.000019213 0.000000770 0.000003874 16 1 0.000002672 0.000004458 0.000009380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085926 RMS 0.000025594 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059149 RMS 0.000011593 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 --- -0.09118 0.00164 0.00617 0.00752 0.01017 Eigenvalues --- 0.01230 0.01522 0.01626 0.01869 0.02016 Eigenvalues --- 0.02120 0.02502 0.02570 0.02866 0.03191 Eigenvalues --- 0.03913 0.04280 0.04494 0.04598 0.05592 Eigenvalues --- 0.06032 0.06101 0.06877 0.08285 0.09888 Eigenvalues --- 0.10819 0.10936 0.12412 0.21575 0.22376 Eigenvalues --- 0.24869 0.26003 0.26487 0.26987 0.27084 Eigenvalues --- 0.27194 0.27698 0.27823 0.39924 0.54371 Eigenvalues --- 0.55812 0.63930 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D19 1 -0.56945 -0.51706 0.21235 0.19278 -0.17145 A34 R5 D22 R12 R1 1 -0.16735 -0.15590 -0.15358 0.15356 0.13789 Angle between quadratic step and forces= 63.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034998 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00003 0.00000 -0.00007 -0.00007 2.60738 R2 3.99478 0.00005 0.00000 0.00148 0.00148 3.99626 R3 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R4 2.05151 -0.00001 0.00000 -0.00010 -0.00010 2.05141 R5 2.66685 -0.00006 0.00000 -0.00024 -0.00024 2.66661 R6 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 R7 2.60716 0.00003 0.00000 0.00022 0.00022 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 3.99823 0.00001 0.00000 -0.00196 -0.00196 3.99626 R10 2.04446 0.00001 0.00000 0.00008 0.00008 2.04454 R11 2.05143 0.00000 0.00000 -0.00002 -0.00002 2.05141 R12 2.61107 -0.00002 0.00000 0.00007 0.00007 2.61114 R13 2.04612 0.00001 0.00000 0.00007 0.00007 2.04619 R14 4.41030 -0.00001 0.00000 -0.00192 -0.00192 4.40838 R15 2.04714 0.00000 0.00000 0.00006 0.00006 2.04720 R16 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R17 4.40808 0.00000 0.00000 0.00030 0.00030 4.40838 R18 2.04729 -0.00001 0.00000 -0.00009 -0.00009 2.04720 R19 4.30045 0.00000 0.00000 -0.00059 -0.00059 4.29987 A1 1.74443 0.00000 0.00000 -0.00042 -0.00042 1.74401 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 2.12501 0.00001 0.00000 0.00019 0.00019 2.12521 A4 1.78104 0.00001 0.00000 0.00031 0.00031 1.78134 A5 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A6 2.10666 0.00002 0.00000 0.00018 0.00018 2.10684 A7 2.09697 -0.00001 0.00000 -0.00012 -0.00012 2.09686 A8 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06545 A9 2.10675 0.00000 0.00000 0.00009 0.00009 2.10684 A10 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A11 2.09699 0.00000 0.00000 -0.00013 -0.00013 2.09686 A12 1.74361 0.00000 0.00000 0.00040 0.00040 1.74401 A13 2.11142 0.00000 0.00000 -0.00030 -0.00030 2.11113 A14 2.12510 0.00000 0.00000 0.00011 0.00011 2.12521 A15 1.78064 0.00002 0.00000 0.00070 0.00070 1.78134 A16 1.97882 -0.00001 0.00000 -0.00021 -0.00021 1.97862 A17 1.91768 0.00000 0.00000 0.00022 0.00022 1.91790 A18 1.56321 0.00001 0.00000 0.00080 0.00080 1.56401 A19 1.57204 0.00000 0.00000 0.00004 0.00004 1.57208 A20 2.11040 0.00001 0.00000 -0.00028 -0.00028 2.11013 A21 1.72093 0.00001 0.00000 0.00020 0.00020 1.72113 A22 2.10587 -0.00001 0.00000 -0.00013 -0.00013 2.10574 A23 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 A24 2.04273 -0.00001 0.00000 0.00024 0.00024 2.04296 A25 1.91798 0.00000 0.00000 -0.00009 -0.00009 1.91790 A26 1.56418 0.00000 0.00000 -0.00017 -0.00017 1.56401 A27 1.57243 0.00000 0.00000 -0.00034 -0.00034 1.57209 A28 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A29 1.72104 0.00000 0.00000 0.00009 0.00009 1.72113 A30 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A31 1.28262 0.00000 0.00000 -0.00027 -0.00027 1.28235 A32 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A33 2.04341 0.00000 0.00000 -0.00044 -0.00044 2.04297 A34 1.41981 0.00002 0.00000 0.00014 0.00014 1.41995 D1 -1.04090 0.00000 0.00000 0.00021 0.00021 -1.04069 D2 1.91834 0.00001 0.00000 0.00038 0.00038 1.91871 D3 -2.97172 0.00000 0.00000 0.00013 0.00013 -2.97159 D4 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D5 0.58488 -0.00002 0.00000 -0.00063 -0.00063 0.58425 D6 -2.73906 -0.00001 0.00000 -0.00047 -0.00047 -2.73953 D7 0.90906 0.00000 0.00000 -0.00024 -0.00024 0.90882 D8 3.05475 0.00000 0.00000 -0.00030 -0.00030 3.05445 D9 -1.23528 0.00000 0.00000 -0.00021 -0.00021 -1.23549 D10 3.08813 -0.00001 0.00000 -0.00028 -0.00028 3.08785 D11 -1.04937 0.00000 0.00000 -0.00034 -0.00034 -1.04971 D12 0.94379 0.00000 0.00000 -0.00025 -0.00025 0.94354 D13 -0.00059 0.00000 0.00000 0.00059 0.00059 0.00000 D14 2.96205 0.00001 0.00000 0.00056 0.00056 2.96261 D15 -2.96305 0.00000 0.00000 0.00044 0.00044 -2.96261 D16 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D17 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D18 2.97066 0.00002 0.00000 0.00093 0.00093 2.97159 D19 -0.58398 0.00001 0.00000 -0.00027 -0.00027 -0.58425 D20 -1.91863 -0.00001 0.00000 -0.00009 -0.00009 -1.91872 D21 0.01124 0.00001 0.00000 0.00095 0.00095 0.01219 D22 2.73978 0.00001 0.00000 -0.00025 -0.00025 2.73953 D23 -0.90895 0.00002 0.00000 0.00013 0.00013 -0.90882 D24 -3.05449 0.00001 0.00000 0.00004 0.00004 -3.05444 D25 1.23543 0.00001 0.00000 0.00006 0.00006 1.23549 D26 -3.08790 0.00001 0.00000 0.00005 0.00005 -3.08785 D27 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D28 -0.94351 0.00000 0.00000 -0.00002 -0.00002 -0.94354 D29 2.14170 -0.00001 0.00000 0.00044 0.00044 2.14214 D30 -1.38423 -0.00002 0.00000 -0.00070 -0.00070 -1.38493 D31 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D32 -1.78077 0.00000 0.00000 0.00034 0.00034 -1.78043 D33 -0.45686 0.00000 0.00000 0.00008 0.00008 -0.45678 D34 1.78882 0.00000 0.00000 -0.00035 -0.00035 1.78847 D35 1.77932 0.00001 0.00000 0.00110 0.00110 1.78043 D36 -0.00137 0.00001 0.00000 0.00137 0.00137 0.00000 D37 1.32254 0.00001 0.00000 0.00111 0.00111 1.32365 D38 -2.71496 0.00001 0.00000 0.00067 0.00067 -2.71429 D39 0.45643 0.00000 0.00000 0.00035 0.00035 0.45678 D40 -1.32426 0.00000 0.00000 0.00061 0.00061 -1.32365 D41 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D42 2.24533 0.00000 0.00000 -0.00008 -0.00008 2.24525 D43 -1.78841 0.00001 0.00000 -0.00006 -0.00006 -1.78847 D44 2.71409 0.00001 0.00000 0.00020 0.00020 2.71429 D45 -2.24519 0.00001 0.00000 -0.00006 -0.00006 -2.24525 D46 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D47 2.15262 0.00001 0.00000 0.00042 0.00042 2.15304 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.249324D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1139 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4112 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1158 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,13) 2.3338 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0828 -DE/DX = 0.0 ! ! R17 R(6,14) 2.3327 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,13) 2.2757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.7544 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0459 -DE/DX = 0.0 ! ! A5 A(7,1,14) 113.3631 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.703 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.1477 -DE/DX = 0.0 ! ! A8 A(3,2,8) 118.3436 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.708 -DE/DX = 0.0 ! ! A10 A(2,3,9) 118.3395 -DE/DX = 0.0 ! ! A11 A(4,3,9) 120.1485 -DE/DX = 0.0 ! ! A12 A(3,4,5) 99.9012 -DE/DX = 0.0 ! ! A13 A(3,4,10) 120.9756 -DE/DX = 0.0 ! ! A14 A(3,4,13) 121.7592 -DE/DX = 0.0 ! ! A15 A(5,4,10) 102.0232 -DE/DX = 0.0 ! ! A16 A(10,4,13) 113.3783 -DE/DX = 0.0 ! ! A17 A(4,5,6) 109.8747 -DE/DX = 0.0 ! ! A18 A(4,5,11) 89.5654 -DE/DX = 0.0 ! ! A19 A(4,5,15) 90.0714 -DE/DX = 0.0 ! ! A20 A(6,5,11) 120.9173 -DE/DX = 0.0 ! ! A21 A(6,5,13) 98.6019 -DE/DX = 0.0 ! ! A22 A(6,5,15) 120.6575 -DE/DX = 0.0 ! ! A23 A(11,5,15) 114.2055 -DE/DX = 0.0 ! ! A24 A(13,5,15) 117.0397 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8924 -DE/DX = 0.0 ! ! A26 A(1,6,12) 89.621 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.0935 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.8996 -DE/DX = 0.0 ! ! A29 A(5,6,14) 98.6083 -DE/DX = 0.0 ! ! A30 A(5,6,16) 120.6428 -DE/DX = 0.0 ! ! A31 A(12,6,14) 73.4888 -DE/DX = 0.0 ! ! A32 A(12,6,16) 114.1996 -DE/DX = 0.0 ! ! A33 A(14,6,16) 117.0787 -DE/DX = 0.0 ! ! A34 A(4,13,11) 81.3491 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9125 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.2671 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.7151 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 33.5114 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -156.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.0855 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 175.0241 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -70.7764 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 176.9371 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -60.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 54.0751 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -0.0339 -DE/DX = 0.0 ! ! D14 D(1,2,3,9) 169.7131 -DE/DX = 0.0 ! ! D15 D(8,2,3,4) -169.7704 -DE/DX = 0.0 ! ! D16 D(8,2,3,9) -0.0234 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 59.6327 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 170.2063 -DE/DX = 0.0 ! ! D19 D(2,3,4,13) -33.4598 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -109.9294 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 0.6442 -DE/DX = 0.0 ! ! D22 D(9,3,4,13) 156.9781 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -52.0792 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -175.0092 -DE/DX = 0.0 ! ! D25 D(3,4,5,15) 70.7851 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -176.9235 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 60.1464 -DE/DX = 0.0 ! ! D28 D(10,4,5,15) -54.0593 -DE/DX = 0.0 ! ! D29 D(3,4,13,11) 122.7102 -DE/DX = 0.0 ! ! D30 D(10,4,13,11) -79.3104 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.0046 -DE/DX = 0.0 ! ! D32 D(4,5,6,12) -102.0307 -DE/DX = 0.0 ! ! D33 D(4,5,6,14) -26.1763 -DE/DX = 0.0 ! ! D34 D(4,5,6,16) 102.4917 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 101.9478 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0784 -DE/DX = 0.0 ! ! D37 D(11,5,6,14) 75.7761 -DE/DX = 0.0 ! ! D38 D(11,5,6,16) -155.556 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) 26.1516 -DE/DX = 0.0 ! ! D40 D(13,5,6,12) -75.8745 -DE/DX = 0.0 ! ! D41 D(13,5,6,14) -0.0201 -DE/DX = 0.0 ! ! D42 D(13,5,6,16) 128.6479 -DE/DX = 0.0 ! ! D43 D(15,5,6,1) -102.4681 -DE/DX = 0.0 ! ! D44 D(15,5,6,12) 155.5058 -DE/DX = 0.0 ! ! D45 D(15,5,6,14) -128.6398 -DE/DX = 0.0 ! ! D46 D(15,5,6,16) 0.0282 -DE/DX = 0.0 ! ! D47 D(11,5,13,4) 123.336 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|MMN115|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exer cise1_ts_opt_trial3_pm6||0,1|C,-0.7376775846,0.7763278279,-0.010765159 2|C,-1.6377565338,1.4421227275,-0.8172588401|C,-1.6973135087,2.8521000 219,-0.8195773716|C,-0.8573170767,3.5940705206,-0.015015177|C,1.017434 4926,2.951249373,-0.7556700163|C,1.0751388527,1.5707389668,-0.75330607 44|H,-0.5775794315,-0.2884864491,-0.1162851241|H,-2.1923132553,0.89966 04597,-1.5824548461|H,-2.2952532459,3.3433039413,-1.5867552736|H,-0.78 66302443,4.6680780357,-0.1244517181|H,1.5110378546,3.5300108715,0.0148 907385|H,1.6163833747,1.0381240637,0.0186441305|H,-0.5385555892,3.2385 177051,0.9598857447|H,-0.4502910813,1.160460446,0.9630933747|H,0.84191 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00003033,0.00002920,0.00000846,-0.00000110,0.00000072,-0.00000566,-0.0 0000111,0.00000314,-0.00000107,0.00000232,0.00000105,0.00003024,-0.000 01195,-0.00001567,-0.00001943,0.00000845,0.00000104,0.00000959,-0.0000 0511,0.00000071,-0.00002834,-0.00001251,0.00001991,-0.00001088,0.00000 264,0.00001702,0.00001921,-0.00000077,-0.00000387,-0.00000267,-0.00000 446,-0.00000938|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 12:18:52 2017.