Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9520. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_ TS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99594 1.44309 0. H 0.44129 1.91811 0.79984 H 1.09863 2.05354 -0.8893 C 1.25898 0.11801 -0.00726 H 0.96074 -0.53948 0.79776 H 1.61147 -0.3971 -0.89118 C 4.00809 0.6246 -0.05792 H 4.67091 0.28136 -0.85324 C 3.68643 2.0347 -0.04845 H 4.12856 2.64181 -0.83867 C 2.73794 2.54197 0.77322 C 3.38392 -0.25476 0.75613 H 2.40269 3.56809 0.69738 H 2.4377 2.05974 1.69791 H 2.88146 0.03251 1.67243 H 3.51248 -1.32373 0.65763 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.32D+00. Add virtual bond connecting atoms H14 and C1 Dist= 4.37D+00. Add virtual bond connecting atoms H14 and H2 Dist= 4.15D+00. Add virtual bond connecting atoms H15 and C4 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0835 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.351 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3112 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.1937 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0821 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.2885 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3369 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4463 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.3511 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3535 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.0513 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.2675 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 85.8063 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.9873 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 86.1015 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 113.173 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.7327 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 98.2897 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 122.5942 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 122.3257 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 109.8024 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 99.6256 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.1125 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 84.763 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 68.5403 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 83.8275 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 110.094 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 116.5337 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 121.0134 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 121.8596 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 116.6146 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 121.6815 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 121.0309 calculate D2E/DX2 analytically ! ! A24 A(1,11,9) 98.8768 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 101.7527 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 121.9995 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 122.9962 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 113.2873 calculate D2E/DX2 analytically ! ! A29 A(4,12,7) 97.0049 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 103.9494 calculate D2E/DX2 analytically ! ! A31 A(7,12,15) 123.4389 calculate D2E/DX2 analytically ! ! A32 A(7,12,16) 122.2541 calculate D2E/DX2 analytically ! ! A33 A(15,12,16) 113.2176 calculate D2E/DX2 analytically ! ! A34 A(2,14,11) 86.0806 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -2.049 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 166.0291 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -98.6569 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) -72.6589 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -166.3315 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 1.7466 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,12) 97.0605 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) 123.0586 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 95.6862 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -96.2357 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,12) -0.9217 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,15) 25.0763 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,5) 69.623 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,6) -122.2989 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,12) -26.9849 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,15) -0.9869 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,9) 175.8697 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,13) -58.6577 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,9) -69.6366 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,13) 55.836 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,9) 53.0225 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,13) 178.4951 calculate D2E/DX2 analytically ! ! D23 D(11,2,14,1) -53.6923 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,7) -51.0936 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,16) -176.8647 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,7) -173.9093 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,16) 60.3197 calculate D2E/DX2 analytically ! ! D28 D(6,4,12,7) 71.0953 calculate D2E/DX2 analytically ! ! D29 D(6,4,12,16) -54.6758 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,10) 0.2257 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,11) 170.912 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -171.0228 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) -0.3365 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,4) -111.3329 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,15) 167.3079 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,16) 0.0584 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,4) 59.5283 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,15) -21.831 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,16) 170.9195 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,1) -62.0393 calculate D2E/DX2 analytically ! ! D41 D(7,9,11,13) -171.958 calculate D2E/DX2 analytically ! ! D42 D(7,9,11,14) 23.9808 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,1) 108.2393 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -1.6793 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -165.7406 calculate D2E/DX2 analytically ! ! D46 D(9,11,14,2) -118.7318 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,2) 75.9552 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 0.995935 1.443089 0.000000 2 1 0 0.441287 1.918113 0.799841 3 1 0 1.098626 2.053536 -0.889303 4 6 0 1.258984 0.118007 -0.007256 5 1 0 0.960737 -0.539485 0.797759 6 1 0 1.611472 -0.397101 -0.891177 7 6 0 4.008089 0.624602 -0.057919 8 1 0 4.670909 0.281363 -0.853238 9 6 0 3.686426 2.034697 -0.048448 10 1 0 4.128557 2.641807 -0.838667 11 6 0 2.737944 2.541969 0.773219 12 6 0 3.383924 -0.254760 0.756131 13 1 0 2.402690 3.568094 0.697380 14 1 0 2.437695 2.059741 1.697914 15 1 0 2.881460 0.032513 1.672431 16 1 0 3.512477 -1.323733 0.657630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083064 0.000000 3 H 1.083536 1.817592 0.000000 4 C 1.350959 2.135513 2.133072 0.000000 5 H 2.137348 2.511896 3.096603 1.081340 0.000000 6 H 2.135271 3.096626 2.503724 1.082082 1.815553 7 C 3.121914 3.889859 3.346345 2.795851 3.372482 8 H 3.947538 4.827144 3.987870 3.519034 4.143062 9 C 2.755193 3.356205 2.721048 3.093198 3.843418 10 H 3.457399 4.099317 3.086925 3.910915 4.778451 11 C 2.200000 2.380029 2.385353 2.944835 3.557306 12 C 3.026040 3.658196 3.641191 2.288468 2.440212 13 H 2.642148 2.565158 2.551868 3.702388 4.354482 14 H 2.311243 2.193681 2.913217 2.840298 3.122124 15 H 2.888244 3.204894 3.718267 2.336897 2.186643 16 H 3.797468 4.467885 4.430082 2.756614 2.673211 6 7 8 9 10 6 H 0.000000 7 C 2.735319 0.000000 8 H 3.133992 1.090723 0.000000 9 C 3.305944 1.446349 2.165889 0.000000 10 H 3.946319 2.166379 2.421994 1.090187 0.000000 11 C 3.560518 2.445476 3.389993 1.353543 2.131185 12 C 2.423937 1.351124 2.129278 2.445500 3.389389 13 H 4.344227 3.436849 4.283904 2.134372 2.489190 14 H 3.663620 2.758389 3.828609 2.147030 3.103556 15 H 2.893013 2.148016 3.105327 2.760097 3.830050 16 H 2.621311 2.133929 2.490185 3.436256 4.282986 11 12 13 14 15 11 C 0.000000 12 C 2.870414 0.000000 13 H 1.082164 3.947212 0.000000 14 H 1.085244 2.671932 1.810365 0.000000 15 H 2.669560 1.083790 3.698686 2.075387 0.000000 16 H 3.944225 1.081171 5.016291 3.699357 1.807597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625233 0.370470 -0.246629 2 1 0 -2.179881 0.845494 0.553212 3 1 0 -1.522542 0.980917 -1.135932 4 6 0 -1.362184 -0.954612 -0.253885 5 1 0 -1.660431 -1.612104 0.551130 6 1 0 -1.009696 -1.469720 -1.137806 7 6 0 1.386921 -0.448017 -0.304548 8 1 0 2.049741 -0.791256 -1.099867 9 6 0 1.065258 0.962078 -0.295077 10 1 0 1.507389 1.569188 -1.085296 11 6 0 0.116776 1.469350 0.526590 12 6 0 0.762756 -1.327379 0.509502 13 1 0 -0.218478 2.495475 0.450751 14 1 0 -0.183473 0.987122 1.451285 15 1 0 0.260292 -1.040106 1.425802 16 1 0 0.891309 -2.396352 0.411001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3212113 3.7008088 2.3712422 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 143.3141332952 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=895124. 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) = 0.105311702648 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.40D-03 Max=2.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.05D-04 Max=4.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.72D-05 Max=6.15D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.15D-05 Max=1.06D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.59D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.16D-07 Max=2.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=5.48D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.49D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.05751 -0.95990 -0.93440 -0.80538 -0.75249 Alpha occ. eigenvalues -- -0.66192 -0.62067 -0.58851 -0.53845 -0.51648 Alpha occ. eigenvalues -- -0.50865 -0.46047 -0.45316 -0.43911 -0.42929 Alpha occ. eigenvalues -- -0.34221 -0.33285 Alpha virt. eigenvalues -- 0.01577 0.04074 0.09045 0.17457 0.19491 Alpha virt. eigenvalues -- 0.20977 0.21607 0.21717 0.21993 0.22097 Alpha virt. eigenvalues -- 0.22903 0.23573 0.23766 0.23839 0.24654 Alpha virt. eigenvalues -- 0.24684 0.24894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.283937 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861415 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854687 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.292889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861565 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854044 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.131188 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863592 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.144008 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862693 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281226 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.294114 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861370 0.000000 0.000000 0.000000 14 H 0.000000 0.846660 0.000000 0.000000 15 H 0.000000 0.000000 0.846238 0.000000 16 H 0.000000 0.000000 0.000000 0.860374 Mulliken charges: 1 1 C -0.283937 2 H 0.138585 3 H 0.145313 4 C -0.292889 5 H 0.138435 6 H 0.145956 7 C -0.131188 8 H 0.136408 9 C -0.144008 10 H 0.137307 11 C -0.281226 12 C -0.294114 13 H 0.138630 14 H 0.153340 15 H 0.153762 16 H 0.139626 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000038 4 C -0.008498 7 C 0.005220 9 C -0.006701 11 C 0.010744 12 C -0.000726 APT charges: 1 1 C -0.283937 2 H 0.138585 3 H 0.145313 4 C -0.292889 5 H 0.138435 6 H 0.145956 7 C -0.131188 8 H 0.136408 9 C -0.144008 10 H 0.137307 11 C -0.281226 12 C -0.294114 13 H 0.138630 14 H 0.153340 15 H 0.153762 16 H 0.139626 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000038 4 C -0.008498 7 C 0.005220 9 C -0.006701 11 C 0.010744 12 C -0.000726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2567 Y= 0.0038 Z= 0.1181 Tot= 0.2826 N-N= 1.433141332952D+02 E-N=-2.445968754028D+02 KE=-2.101788252511D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.770 -3.592 55.249 -13.054 -2.960 26.392 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 -0.019509522 -0.012342909 -0.008698683 2 1 -0.000022608 -0.000016714 0.000019713 3 1 -0.000022857 0.000022561 -0.000023019 4 6 -0.018339109 0.003231550 -0.006598256 5 1 -0.000005623 -0.000013627 0.000009883 6 1 -0.000007850 -0.000010314 0.000025491 7 6 0.000015888 0.000005747 -0.000008984 8 1 -0.000009137 0.000000536 0.000009100 9 6 -0.000034469 0.000006632 -0.000009043 10 1 0.000020632 0.000006680 0.000005696 11 6 0.019601644 0.012231278 0.008673814 12 6 0.018326724 -0.003219095 0.006585625 13 1 -0.000001600 0.000058958 -0.000007468 14 1 -0.000021221 0.000031864 0.000040254 15 1 -0.000007353 0.000006228 -0.000023527 16 1 0.000016462 0.000000626 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.019601644 RMS 0.006451127 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017643990 RMS 0.002759398 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 --- -0.00519 0.00163 0.00574 0.00784 0.01021 Eigenvalues --- 0.01132 0.01326 0.01477 0.01486 0.01863 Eigenvalues --- 0.02103 0.02265 0.02529 0.02557 0.02905 Eigenvalues --- 0.03315 0.03799 0.04321 0.04616 0.05334 Eigenvalues --- 0.05802 0.05971 0.06563 0.08035 0.09016 Eigenvalues --- 0.10762 0.10997 0.12073 0.21881 0.22840 Eigenvalues --- 0.24998 0.26134 0.26419 0.27105 0.27255 Eigenvalues --- 0.27383 0.27685 0.27967 0.40280 0.61706 Eigenvalues --- 0.63234 0.71273 Eigenvectors required to have negative eigenvalues: R9 R4 D42 D38 D2 1 0.48458 0.48043 -0.24116 0.23875 0.20281 D5 D45 D35 D46 A34 1 -0.19548 -0.17665 0.17475 0.15839 0.15134 RFO step: Lambda0=1.899912620D-02 Lambda=-5.54084604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02984220 RMS(Int)= 0.00158759 Iteration 2 RMS(Cart)= 0.00127639 RMS(Int)= 0.00087007 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00087007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04669 -0.00121 0.00000 0.00054 0.00063 2.04733 R2 2.04759 0.00003 0.00000 0.00159 0.00159 2.04918 R3 2.55294 -0.00110 0.00000 0.02099 0.02077 2.57371 R4 4.15740 0.01764 0.00000 -0.14359 -0.14381 4.01359 R5 4.36762 0.00454 0.00000 -0.01830 -0.01838 4.34924 R6 4.14546 0.00234 0.00000 0.05876 0.05853 4.20398 R7 2.04344 0.00002 0.00000 0.00036 0.00036 2.04379 R8 2.04484 -0.00002 0.00000 0.00063 0.00063 2.04546 R9 4.32458 0.01647 0.00000 -0.16331 -0.16329 4.16129 R10 4.41609 0.00327 0.00000 -0.02365 -0.02363 4.39246 R11 2.06117 -0.00001 0.00000 -0.00102 -0.00102 2.06014 R12 2.73320 0.00110 0.00000 -0.02421 -0.02400 2.70920 R13 2.55325 0.00052 0.00000 0.01663 0.01687 2.57012 R14 2.06016 0.00001 0.00000 -0.00114 -0.00114 2.05902 R15 2.55783 0.00062 0.00000 0.01807 0.01805 2.57587 R16 2.04499 0.00006 0.00000 0.00218 0.00218 2.04717 R17 2.05081 0.00004 0.00000 0.00031 0.00066 2.05147 R18 2.04807 -0.00053 0.00000 -0.00007 0.00019 2.04826 R19 2.04312 0.00000 0.00000 0.00103 0.00103 2.04415 A1 1.99057 -0.00006 0.00000 -0.00335 -0.00740 1.98318 A2 2.13397 0.00095 0.00000 -0.01019 -0.01147 2.12250 A3 1.49760 -0.00081 0.00000 0.04432 0.04467 1.54228 A4 2.12908 -0.00068 0.00000 -0.01685 -0.01951 2.10957 A5 1.50275 0.00087 0.00000 0.06744 0.06841 1.57116 A6 1.97524 -0.00022 0.00000 0.07167 0.07170 2.04694 A7 1.91520 -0.00081 0.00000 0.00711 0.00686 1.92206 A8 1.71548 0.00049 0.00000 0.00664 0.00731 1.72279 A9 2.13967 0.00079 0.00000 -0.00905 -0.01039 2.12928 A10 2.13499 -0.00074 0.00000 -0.01421 -0.01636 2.11863 A11 1.91641 -0.00133 0.00000 -0.00165 -0.00217 1.91425 A12 1.73880 -0.00008 0.00000 -0.00670 -0.00547 1.73332 A13 1.99164 0.00000 0.00000 0.00190 -0.00156 1.99008 A14 1.47939 0.00011 0.00000 0.04350 0.04423 1.52362 A15 1.19625 0.00038 0.00000 0.03898 0.03856 1.23481 A16 1.46307 0.00105 0.00000 0.06930 0.07022 1.53329 A17 1.92150 -0.00012 0.00000 0.07675 0.07646 1.99797 A18 2.03390 0.00012 0.00000 0.01374 0.01388 2.04778 A19 2.11208 -0.00001 0.00000 -0.00552 -0.00545 2.10663 A20 2.12685 -0.00003 0.00000 -0.01276 -0.01347 2.11339 A21 2.03531 0.00001 0.00000 0.01385 0.01405 2.04936 A22 2.12374 0.00010 0.00000 -0.01305 -0.01403 2.10971 A23 2.11239 -0.00004 0.00000 -0.00581 -0.00556 2.10683 A24 1.72573 0.00341 0.00000 0.04116 0.04146 1.76718 A25 1.77592 0.00010 0.00000 -0.00824 -0.00841 1.76751 A26 2.12929 -0.00031 0.00000 -0.01391 -0.01438 2.11491 A27 2.14669 0.00118 0.00000 -0.00657 -0.00956 2.13713 A28 1.97724 -0.00040 0.00000 -0.00292 -0.00420 1.97303 A29 1.69305 0.00383 0.00000 0.04283 0.04331 1.73636 A30 1.81426 -0.00071 0.00000 -0.03671 -0.03703 1.77723 A31 2.15441 0.00054 0.00000 -0.00614 -0.00788 2.14654 A32 2.13374 -0.00005 0.00000 -0.00886 -0.00874 2.12500 A33 1.97602 -0.00006 0.00000 0.00046 -0.00080 1.97522 A34 1.50239 0.00616 0.00000 -0.05121 -0.05074 1.45165 D1 -0.03576 0.00064 0.00000 -0.00543 -0.00531 -0.04107 D2 2.89775 0.00095 0.00000 -0.13532 -0.13478 2.76297 D3 -1.72189 0.00107 0.00000 -0.05537 -0.05514 -1.77702 D4 -1.26814 0.00028 0.00000 -0.04801 -0.04794 -1.31607 D5 -2.90303 -0.00029 0.00000 0.13329 0.13271 -2.77032 D6 0.03048 0.00002 0.00000 0.00340 0.00324 0.03373 D7 1.69403 0.00014 0.00000 0.08335 0.08289 1.77692 D8 2.14778 -0.00064 0.00000 0.09072 0.09009 2.23787 D9 1.67004 -0.00052 0.00000 0.05093 0.05072 1.72076 D10 -1.67963 -0.00021 0.00000 -0.07896 -0.07875 -1.75838 D11 -0.01609 -0.00009 0.00000 0.00099 0.00090 -0.01519 D12 0.43766 -0.00088 0.00000 0.00835 0.00810 0.44576 D13 1.21515 0.00000 0.00000 0.04295 0.04305 1.25820 D14 -2.13452 0.00031 0.00000 -0.08693 -0.08642 -2.22094 D15 -0.47098 0.00043 0.00000 -0.00698 -0.00677 -0.47775 D16 -0.01722 -0.00036 0.00000 0.00038 0.00043 -0.01680 D17 3.06950 -0.00087 0.00000 -0.00512 -0.00531 3.06419 D18 -1.02377 0.00009 0.00000 -0.00780 -0.00835 -1.03212 D19 -1.21539 -0.00094 0.00000 -0.02082 -0.02026 -1.23565 D20 0.97452 0.00002 0.00000 -0.02350 -0.02330 0.95122 D21 0.92542 -0.00146 0.00000 -0.01205 -0.01199 0.91343 D22 3.11533 -0.00050 0.00000 -0.01473 -0.01503 3.10030 D23 -0.93711 -0.00167 0.00000 0.04020 0.04154 -0.89557 D24 -0.89175 0.00173 0.00000 0.00803 0.00789 -0.88387 D25 -3.08687 0.00051 0.00000 0.01284 0.01332 -3.07355 D26 -3.03529 0.00101 0.00000 0.00184 0.00243 -3.03286 D27 1.05278 -0.00021 0.00000 0.00666 0.00787 1.06064 D28 1.24085 0.00119 0.00000 0.01747 0.01665 1.25750 D29 -0.95427 -0.00004 0.00000 0.02228 0.02209 -0.93218 D30 0.00394 0.00011 0.00000 -0.00986 -0.00971 -0.00577 D31 2.98298 0.00060 0.00000 -0.04465 -0.04448 2.93849 D32 -2.98491 -0.00044 0.00000 0.02376 0.02390 -2.96101 D33 -0.00587 0.00005 0.00000 -0.01103 -0.01087 -0.01675 D34 -1.94312 -0.00185 0.00000 0.01461 0.01485 -1.92827 D35 2.92007 0.00250 0.00000 -0.08721 -0.08713 2.83295 D36 0.00102 0.00003 0.00000 -0.00325 -0.00325 -0.00224 D37 1.03896 -0.00126 0.00000 -0.01889 -0.01825 1.02071 D38 -0.38102 0.00308 0.00000 -0.12070 -0.12024 -0.50126 D39 2.98311 0.00062 0.00000 -0.03674 -0.03636 2.94675 D40 -1.08279 0.00173 0.00000 0.04114 0.04061 -1.04218 D41 -3.00123 -0.00073 0.00000 0.02716 0.02717 -2.97407 D42 0.41854 -0.00283 0.00000 0.13413 0.13373 0.55228 D43 1.88913 0.00225 0.00000 0.00659 0.00645 1.89558 D44 -0.02931 -0.00022 0.00000 -0.00739 -0.00699 -0.03630 D45 -2.89272 -0.00231 0.00000 0.09958 0.09957 -2.79314 D46 -2.07226 0.00081 0.00000 -0.08232 -0.08191 -2.15417 D47 1.32567 -0.00111 0.00000 0.01781 0.01824 1.34391 Item Value Threshold Converged? Maximum Force 0.017644 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.124526 0.001800 NO RMS Displacement 0.030013 0.001200 NO Predicted change in Energy= 6.858530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036119 1.449838 0.019664 2 1 0 0.440827 1.906282 0.801353 3 1 0 1.067284 2.028526 -0.896865 4 6 0 1.300746 0.113866 0.011912 5 1 0 0.961610 -0.542144 0.802065 6 1 0 1.578670 -0.400524 -0.899011 7 6 0 4.022536 0.637077 -0.052148 8 1 0 4.686691 0.280192 -0.839566 9 6 0 3.710352 2.036255 -0.038349 10 1 0 4.159902 2.658302 -0.811757 11 6 0 2.714789 2.523080 0.755300 12 6 0 3.348916 -0.240592 0.738845 13 1 0 2.370755 3.545845 0.659534 14 1 0 2.462918 2.077868 1.712827 15 1 0 2.908517 0.039174 1.688900 16 1 0 3.446581 -1.310586 0.613593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083399 0.000000 3 H 1.084379 1.814205 0.000000 4 C 1.361950 2.139026 2.132207 0.000000 5 H 2.141423 2.503199 3.083160 1.081529 0.000000 6 H 2.135921 3.083387 2.482298 1.082413 1.815070 7 C 3.095872 3.894610 3.373899 2.772362 3.389618 8 H 3.928488 4.833647 4.019957 3.495326 4.153001 9 C 2.738389 3.378134 2.779014 3.082906 3.861350 10 H 3.451038 4.123006 3.157237 3.915017 4.803785 11 C 2.123898 2.356579 2.385059 2.890754 3.531490 12 C 2.953608 3.615239 3.609749 2.202061 2.407106 13 H 2.565917 2.536316 2.534496 3.652782 4.326390 14 H 2.301517 2.224653 2.959852 2.846236 3.154025 15 H 2.877881 3.219212 3.746177 2.324392 2.216947 16 H 3.712548 4.406591 4.369463 2.644937 2.607893 6 7 8 9 10 6 H 0.000000 7 C 2.786803 0.000000 8 H 3.182248 1.090181 0.000000 9 C 3.350030 1.433649 2.163086 0.000000 10 H 4.003347 2.163615 2.435916 1.089586 0.000000 11 C 3.546121 2.432937 3.385637 1.363093 2.135955 12 C 2.417007 1.360050 2.133598 2.432838 3.386097 13 H 4.316281 3.419913 4.274967 2.135514 2.480620 14 H 3.707562 2.761055 3.832951 2.150451 3.096802 15 H 2.942637 2.151691 3.100505 2.759468 3.831329 16 H 2.570073 2.137364 2.485984 3.419934 4.276976 11 12 13 14 15 11 C 0.000000 12 C 2.835537 0.000000 13 H 1.083318 3.911546 0.000000 14 H 1.085593 2.666250 1.809109 0.000000 15 H 2.660627 1.083893 3.693985 2.086961 0.000000 16 H 3.905457 1.081718 4.974377 3.695609 1.807664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564279 0.468816 -0.246746 2 1 0 -2.140332 0.959926 0.528319 3 1 0 -1.488926 1.044167 -1.162808 4 6 0 -1.378659 -0.880417 -0.251698 5 1 0 -1.764575 -1.514902 0.534560 6 1 0 -1.121378 -1.410767 -1.159527 7 6 0 1.369747 -0.518311 -0.285403 8 1 0 2.020462 -0.914089 -1.065419 9 6 0 1.140308 0.896821 -0.274927 10 1 0 1.634255 1.490913 -1.043216 11 6 0 0.166357 1.441819 0.507645 12 6 0 0.636894 -1.354388 0.497948 13 1 0 -0.115808 2.483003 0.408168 14 1 0 -0.121906 1.012722 1.462261 15 1 0 0.203187 -1.048673 1.443073 16 1 0 0.672810 -2.428343 0.373674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982147 3.7826318 2.4112813 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 143.7699579318 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999560 0.000109 0.005792 0.029076 Ang= 3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.111602739054 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 -0.015179117 -0.005063032 -0.006844533 2 1 0.000817745 0.000332281 0.000910639 3 1 0.001753487 0.000957254 0.000369217 4 6 -0.012464984 -0.001422928 -0.005041571 5 1 0.000895004 -0.000049965 0.000677341 6 1 0.001684966 -0.000213575 0.000364115 7 6 -0.000421724 0.004149271 -0.002165282 8 1 0.000230066 0.000238031 0.000070491 9 6 0.001098053 -0.004378887 -0.002758014 10 1 0.000222266 -0.000131002 -0.000025103 11 6 0.011115523 0.010756710 0.008025920 12 6 0.010490544 -0.004920139 0.005862090 13 1 -0.000095589 0.000117753 0.000081927 14 1 -0.000399652 -0.000662696 0.000030414 15 1 -0.000229292 0.000395391 0.000215810 16 1 0.000482705 -0.000104465 0.000226540 ------------------------------------------------------------------- Cartesian Forces: Max 0.015179117 RMS 0.004608536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010192142 RMS 0.001762521 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 --- -0.01840 0.00163 0.00574 0.00784 0.01030 Eigenvalues --- 0.01135 0.01340 0.01478 0.01485 0.01862 Eigenvalues --- 0.02102 0.02260 0.02543 0.02600 0.02902 Eigenvalues --- 0.03318 0.03796 0.04372 0.04680 0.05331 Eigenvalues --- 0.05796 0.06026 0.06543 0.08011 0.09031 Eigenvalues --- 0.10753 0.10986 0.12065 0.21859 0.22823 Eigenvalues --- 0.24985 0.26134 0.26417 0.27101 0.27253 Eigenvalues --- 0.27379 0.27683 0.27967 0.40136 0.61692 Eigenvalues --- 0.63220 0.71003 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D42 D2 1 0.50901 0.49683 0.23469 -0.22507 0.18920 D35 D5 D45 A34 D46 1 0.18567 -0.18146 -0.17767 0.16035 0.13953 RFO step: Lambda0=7.801653143D-03 Lambda=-1.15961513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02542358 RMS(Int)= 0.00121485 Iteration 2 RMS(Cart)= 0.00095124 RMS(Int)= 0.00067052 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00067051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04733 -0.00016 0.00000 0.00156 0.00151 2.04884 R2 2.04918 0.00025 0.00000 0.00098 0.00098 2.05016 R3 2.57371 0.00348 0.00000 0.03208 0.03205 2.60577 R4 4.01359 0.01019 0.00000 -0.14730 -0.14726 3.86633 R5 4.34924 0.00309 0.00000 0.01130 0.01068 4.35992 R6 4.20398 0.00133 0.00000 0.08440 0.08453 4.28851 R7 2.04379 0.00024 0.00000 0.00126 0.00126 2.04506 R8 2.04546 0.00023 0.00000 0.00054 0.00054 2.04601 R9 4.16129 0.00950 0.00000 -0.18429 -0.18409 3.97721 R10 4.39246 0.00250 0.00000 -0.00194 -0.00248 4.38998 R11 2.06014 0.00001 0.00000 -0.00054 -0.00054 2.05960 R12 2.70920 -0.00146 0.00000 -0.03861 -0.03858 2.67062 R13 2.57012 0.00322 0.00000 0.02681 0.02682 2.59694 R14 2.05902 0.00003 0.00000 -0.00063 -0.00063 2.05839 R15 2.57587 0.00343 0.00000 0.02814 0.02815 2.60402 R16 2.04717 0.00013 0.00000 0.00140 0.00140 2.04857 R17 2.05147 0.00008 0.00000 0.00112 0.00198 2.05345 R18 2.04826 -0.00015 0.00000 0.00128 0.00219 2.05045 R19 2.04415 0.00012 0.00000 0.00090 0.00090 2.04505 A1 1.98318 -0.00011 0.00000 -0.00351 -0.00574 1.97744 A2 2.12250 0.00074 0.00000 -0.01767 -0.01860 2.10390 A3 1.54228 -0.00072 0.00000 0.04230 0.04235 1.58463 A4 2.10957 -0.00004 0.00000 -0.01298 -0.01435 2.09523 A5 1.57116 -0.00011 0.00000 0.04414 0.04493 1.61609 A6 2.04694 -0.00069 0.00000 0.04517 0.04474 2.09169 A7 1.92206 -0.00069 0.00000 0.00370 0.00372 1.92577 A8 1.72279 0.00006 0.00000 0.00289 0.00363 1.72641 A9 2.12928 0.00056 0.00000 -0.01638 -0.01747 2.11181 A10 2.11863 -0.00014 0.00000 -0.01249 -0.01409 2.10454 A11 1.91425 -0.00073 0.00000 0.00337 0.00318 1.91743 A12 1.73332 -0.00007 0.00000 -0.00469 -0.00357 1.72975 A13 1.99008 -0.00012 0.00000 -0.00063 -0.00302 1.98706 A14 1.52362 -0.00020 0.00000 0.03988 0.04005 1.56367 A15 1.23481 -0.00005 0.00000 0.03745 0.03759 1.27241 A16 1.53329 -0.00001 0.00000 0.05175 0.05276 1.58604 A17 1.99797 -0.00060 0.00000 0.05790 0.05727 2.05524 A18 2.04778 -0.00037 0.00000 0.01634 0.01643 2.06421 A19 2.10663 -0.00008 0.00000 -0.00847 -0.00840 2.09823 A20 2.11339 0.00061 0.00000 -0.01021 -0.01045 2.10293 A21 2.04936 -0.00041 0.00000 0.01665 0.01672 2.06607 A22 2.10971 0.00064 0.00000 -0.00987 -0.01009 2.09962 A23 2.10683 -0.00006 0.00000 -0.00868 -0.00857 2.09826 A24 1.76718 0.00087 0.00000 0.00628 0.00629 1.77347 A25 1.76751 0.00019 0.00000 0.00346 0.00343 1.77094 A26 2.11491 0.00020 0.00000 -0.01429 -0.01481 2.10011 A27 2.13713 0.00069 0.00000 -0.01287 -0.01462 2.12251 A28 1.97303 -0.00020 0.00000 -0.00214 -0.00382 1.96921 A29 1.73636 0.00113 0.00000 0.01348 0.01353 1.74989 A30 1.77723 0.00016 0.00000 -0.01095 -0.01102 1.76621 A31 2.14654 0.00022 0.00000 -0.01200 -0.01381 2.13273 A32 2.12500 0.00018 0.00000 -0.01347 -0.01399 2.11101 A33 1.97522 0.00004 0.00000 0.00153 -0.00032 1.97490 A34 1.45165 0.00335 0.00000 -0.06634 -0.06602 1.38563 D1 -0.04107 0.00049 0.00000 0.00163 0.00167 -0.03941 D2 2.76297 0.00155 0.00000 -0.10538 -0.10493 2.65804 D3 -1.77702 0.00098 0.00000 -0.04364 -0.04289 -1.81992 D4 -1.31607 0.00060 0.00000 -0.04002 -0.04039 -1.35646 D5 -2.77032 -0.00119 0.00000 0.10147 0.10104 -2.66928 D6 0.03373 -0.00013 0.00000 -0.00554 -0.00556 0.02817 D7 1.77692 -0.00070 0.00000 0.05620 0.05648 1.83340 D8 2.23787 -0.00108 0.00000 0.05982 0.05899 2.29685 D9 1.72076 -0.00055 0.00000 0.04938 0.04874 1.76950 D10 -1.75838 0.00051 0.00000 -0.05763 -0.05786 -1.81624 D11 -0.01519 -0.00006 0.00000 0.00411 0.00418 -0.01101 D12 0.44576 -0.00044 0.00000 0.00773 0.00668 0.45244 D13 1.25820 -0.00029 0.00000 0.04673 0.04706 1.30526 D14 -2.22094 0.00078 0.00000 -0.06029 -0.05954 -2.28048 D15 -0.47775 0.00020 0.00000 0.00146 0.00250 -0.47525 D16 -0.01680 -0.00018 0.00000 0.00508 0.00500 -0.01179 D17 3.06419 -0.00058 0.00000 -0.00158 -0.00167 3.06253 D18 -1.03212 0.00004 0.00000 -0.01340 -0.01406 -1.04618 D19 -1.23565 -0.00068 0.00000 -0.00697 -0.00640 -1.24206 D20 0.95122 -0.00005 0.00000 -0.01879 -0.01880 0.93242 D21 0.91343 -0.00094 0.00000 -0.00092 -0.00069 0.91274 D22 3.10030 -0.00031 0.00000 -0.01274 -0.01308 3.08721 D23 -0.89557 -0.00102 0.00000 0.04638 0.04657 -0.84900 D24 -0.88387 0.00102 0.00000 -0.00880 -0.00912 -0.89298 D25 -3.07355 0.00035 0.00000 0.00457 0.00491 -3.06864 D26 -3.03286 0.00062 0.00000 -0.00756 -0.00733 -3.04019 D27 1.06064 -0.00005 0.00000 0.00581 0.00670 1.06734 D28 1.25750 0.00073 0.00000 -0.00090 -0.00150 1.25600 D29 -0.93218 0.00006 0.00000 0.01248 0.01252 -0.91966 D30 -0.00577 0.00012 0.00000 -0.00305 -0.00300 -0.00877 D31 2.93849 0.00103 0.00000 -0.01464 -0.01461 2.92388 D32 -2.96101 -0.00081 0.00000 0.01178 0.01188 -2.94913 D33 -0.01675 0.00010 0.00000 0.00019 0.00027 -0.01647 D34 -1.92827 -0.00112 0.00000 0.01151 0.01170 -1.91657 D35 2.83295 0.00179 0.00000 -0.09594 -0.09588 2.73706 D36 -0.00224 -0.00003 0.00000 0.00211 0.00195 -0.00028 D37 1.02071 -0.00018 0.00000 -0.00121 -0.00085 1.01986 D38 -0.50126 0.00273 0.00000 -0.10865 -0.10843 -0.60969 D39 2.94675 0.00090 0.00000 -0.01060 -0.01060 2.93615 D40 -1.04218 0.00031 0.00000 0.01242 0.01217 -1.03001 D41 -2.97407 -0.00064 0.00000 0.00986 0.00996 -2.96410 D42 0.55228 -0.00278 0.00000 0.10362 0.10344 0.65572 D43 1.89558 0.00121 0.00000 0.00329 0.00320 1.89878 D44 -0.03630 0.00026 0.00000 0.00073 0.00099 -0.03532 D45 -2.79314 -0.00188 0.00000 0.09449 0.09446 -2.69868 D46 -2.15417 0.00152 0.00000 -0.04915 -0.04906 -2.20322 D47 1.34391 -0.00052 0.00000 0.03995 0.04005 1.38395 Item Value Threshold Converged? Maximum Force 0.010192 0.000450 NO RMS Force 0.001763 0.000300 NO Maximum Displacement 0.101091 0.001800 NO RMS Displacement 0.025411 0.001200 NO Predicted change in Energy= 3.679304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081673 1.462581 0.030137 2 1 0 0.441986 1.890014 0.794065 3 1 0 1.072470 2.021813 -0.899476 4 6 0 1.354241 0.110915 0.020092 5 1 0 0.966703 -0.541543 0.791627 6 1 0 1.586119 -0.397372 -0.907334 7 6 0 4.010527 0.646495 -0.056227 8 1 0 4.673795 0.271672 -0.835619 9 6 0 3.707761 2.026838 -0.041695 10 1 0 4.155260 2.663050 -0.804223 11 6 0 2.687195 2.506439 0.750319 12 6 0 3.305059 -0.230416 0.732371 13 1 0 2.345121 3.529437 0.642424 14 1 0 2.494474 2.099569 1.739309 15 1 0 2.939576 0.042867 1.716786 16 1 0 3.395251 -1.299900 0.593741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084197 0.000000 3 H 1.084899 1.811895 0.000000 4 C 1.378912 2.143930 2.139283 0.000000 5 H 2.146998 2.487529 3.072753 1.082198 0.000000 6 H 2.143069 3.071796 2.473126 1.082701 1.814092 7 C 3.041651 3.873477 3.351827 2.710817 3.375671 8 H 3.882157 4.814884 4.004574 3.431840 4.129380 9 C 2.686984 3.373796 2.771384 3.035397 3.847649 10 H 3.403560 4.115885 3.150214 3.877963 4.794064 11 C 2.045973 2.328703 2.358819 2.836995 3.500285 12 C 2.881460 3.563314 3.566498 2.104646 2.359707 13 H 2.498617 2.516471 2.504002 3.613230 4.300601 14 H 2.307168 2.269384 2.998554 2.865411 3.194942 15 H 2.883085 3.240574 3.774539 2.323077 2.256032 16 H 3.647135 4.351718 4.319581 2.546604 2.551884 6 7 8 9 10 6 H 0.000000 7 C 2.773408 0.000000 8 H 3.160143 1.089894 0.000000 9 C 3.335789 1.413233 2.155028 0.000000 10 H 3.997162 2.155677 2.447152 1.089253 0.000000 11 C 3.520270 2.420975 3.384666 1.377990 2.143908 12 C 2.381440 1.374243 2.141057 2.420029 3.384687 13 H 4.289249 3.401918 4.268532 2.140702 2.473866 14 H 3.750272 2.762932 3.836783 2.156230 3.089543 15 H 2.985241 2.157517 3.094292 2.760164 3.833893 16 H 2.518083 2.142306 2.479432 3.401268 4.270467 11 12 13 14 15 11 C 0.000000 12 C 2.805789 0.000000 13 H 1.084057 3.881502 0.000000 14 H 1.086639 2.664545 1.808310 0.000000 15 H 2.658373 1.085051 3.696458 2.104435 0.000000 16 H 3.874800 1.082196 4.942432 3.698663 1.808837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509944 0.501101 -0.250580 2 1 0 -2.131930 0.975858 0.499902 3 1 0 -1.458690 1.057927 -1.180270 4 6 0 -1.337753 -0.867011 -0.254785 5 1 0 -1.788208 -1.487793 0.508676 6 1 0 -1.124978 -1.392579 -1.177144 7 6 0 1.351829 -0.529062 -0.276280 8 1 0 2.001529 -0.953119 -1.041742 9 6 0 1.151553 0.869885 -0.268216 10 1 0 1.660408 1.470056 -1.021431 11 6 0 0.153082 1.424826 0.502467 12 6 0 0.567458 -1.350191 0.497705 13 1 0 -0.110244 2.470097 0.387371 14 1 0 -0.089479 1.034947 1.487324 15 1 0 0.202949 -1.049031 1.474317 16 1 0 0.581290 -2.423646 0.361131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4449262 3.9261129 2.4822187 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 144.4377088874 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000419 0.005137 0.007376 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112633224968 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.002008347 0.017362042 0.002056662 2 1 -0.001058122 -0.000196847 0.000448935 3 1 0.000130489 0.000295403 -0.000659605 4 6 0.010221598 -0.014998321 0.002611991 5 1 -0.001240922 -0.000339758 0.000218999 6 1 -0.000061495 -0.000312528 -0.000760453 7 6 0.003839406 0.016261050 -0.007753683 8 1 0.000941138 0.000245786 0.000627856 9 6 0.009746950 -0.013218285 -0.008164741 10 1 0.000789952 0.000126529 0.000498610 11 6 -0.014413848 0.001783542 0.004299181 12 6 -0.014663097 -0.007384828 0.003482606 13 1 0.000345372 0.000557089 0.000463581 14 1 0.000934208 -0.000008944 0.000892040 15 1 0.001392228 0.000294311 0.001108463 16 1 0.001087795 -0.000466241 0.000629559 ------------------------------------------------------------------- Cartesian Forces: Max 0.017362042 RMS 0.006202481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014802446 RMS 0.002652822 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 --- -0.06887 0.00164 0.00601 0.00789 0.01044 Eigenvalues --- 0.01177 0.01380 0.01478 0.01494 0.01862 Eigenvalues --- 0.02098 0.02254 0.02540 0.02729 0.02892 Eigenvalues --- 0.03302 0.03791 0.04408 0.04807 0.05322 Eigenvalues --- 0.05777 0.06152 0.06484 0.07954 0.09045 Eigenvalues --- 0.10739 0.10977 0.12049 0.21774 0.22754 Eigenvalues --- 0.24951 0.26132 0.26411 0.27091 0.27245 Eigenvalues --- 0.27366 0.27681 0.27965 0.39577 0.61671 Eigenvalues --- 0.63182 0.69812 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 -0.55021 -0.51062 -0.22284 -0.19849 0.19061 A34 D45 D2 D5 R12 1 -0.17228 0.16909 -0.15456 0.14631 -0.13019 RFO step: Lambda0=2.303573309D-03 Lambda=-1.50113035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01611584 RMS(Int)= 0.00028650 Iteration 2 RMS(Cart)= 0.00024196 RMS(Int)= 0.00015620 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04884 0.00117 0.00000 -0.00066 -0.00072 2.04812 R2 2.05016 0.00072 0.00000 -0.00152 -0.00152 2.04864 R3 2.60577 0.01480 0.00000 0.00237 0.00230 2.60806 R4 3.86633 -0.00489 0.00000 0.10889 0.10894 3.97527 R5 4.35992 -0.00098 0.00000 0.04908 0.04911 4.40903 R6 4.28851 0.00024 0.00000 0.03024 0.03014 4.31866 R7 2.04506 0.00081 0.00000 0.00027 0.00027 2.04533 R8 2.04601 0.00078 0.00000 0.00003 0.00003 2.04604 R9 3.97721 -0.00592 0.00000 0.06690 0.06687 4.04408 R10 4.38998 -0.00021 0.00000 0.03451 0.03449 4.42447 R11 2.05960 0.00004 0.00000 0.00057 0.00057 2.06017 R12 2.67062 -0.00794 0.00000 -0.00355 -0.00347 2.66715 R13 2.59694 0.01310 0.00000 0.00494 0.00499 2.60193 R14 2.05839 0.00005 0.00000 0.00099 0.00099 2.05938 R15 2.60402 0.01271 0.00000 0.00270 0.00273 2.60676 R16 2.04857 0.00037 0.00000 -0.00261 -0.00261 2.04596 R17 2.05345 0.00057 0.00000 -0.00097 -0.00091 2.05254 R18 2.05045 0.00065 0.00000 -0.00004 -0.00001 2.05044 R19 2.04505 0.00047 0.00000 -0.00113 -0.00113 2.04392 A1 1.97744 0.00012 0.00000 0.01171 0.01097 1.98841 A2 2.10390 -0.00019 0.00000 0.00355 0.00336 2.10725 A3 1.58463 0.00050 0.00000 -0.01219 -0.01212 1.57251 A4 2.09523 0.00007 0.00000 0.01029 0.00968 2.10491 A5 1.61609 -0.00002 0.00000 -0.03539 -0.03522 1.58087 A6 2.09169 0.00031 0.00000 -0.03970 -0.03975 2.05194 A7 1.92577 -0.00041 0.00000 -0.00507 -0.00508 1.92070 A8 1.72641 -0.00066 0.00000 -0.00401 -0.00384 1.72258 A9 2.11181 -0.00023 0.00000 0.00053 0.00050 2.11232 A10 2.10454 0.00001 0.00000 0.00528 0.00507 2.10961 A11 1.91743 -0.00023 0.00000 -0.00031 -0.00037 1.91706 A12 1.72975 -0.00054 0.00000 -0.00361 -0.00350 1.72625 A13 1.98706 0.00010 0.00000 0.00564 0.00547 1.99252 A14 1.56367 0.00051 0.00000 -0.00398 -0.00390 1.55977 A15 1.27241 0.00049 0.00000 0.00323 0.00318 1.27558 A16 1.58604 0.00004 0.00000 -0.02292 -0.02286 1.56318 A17 2.05524 0.00036 0.00000 -0.02484 -0.02492 2.03032 A18 2.06421 -0.00056 0.00000 -0.00170 -0.00177 2.06244 A19 2.09823 -0.00013 0.00000 -0.00219 -0.00228 2.09595 A20 2.10293 0.00084 0.00000 0.00860 0.00845 2.11138 A21 2.06607 -0.00053 0.00000 -0.00222 -0.00232 2.06375 A22 2.09962 0.00078 0.00000 0.01020 0.01000 2.10962 A23 2.09826 -0.00011 0.00000 -0.00230 -0.00241 2.09585 A24 1.77347 -0.00124 0.00000 -0.02525 -0.02523 1.74825 A25 1.77094 0.00037 0.00000 0.01196 0.01196 1.78291 A26 2.10011 0.00042 0.00000 0.00801 0.00799 2.10809 A27 2.12251 -0.00074 0.00000 0.00265 0.00190 2.12440 A28 1.96921 -0.00002 0.00000 0.00715 0.00699 1.97620 A29 1.74989 -0.00106 0.00000 -0.01468 -0.01471 1.73518 A30 1.76621 0.00073 0.00000 0.01942 0.01934 1.78555 A31 2.13273 -0.00099 0.00000 -0.00348 -0.00361 2.12912 A32 2.11101 0.00014 0.00000 0.00149 0.00161 2.11261 A33 1.97490 0.00005 0.00000 0.00553 0.00548 1.98038 A34 1.38563 -0.00165 0.00000 0.02416 0.02438 1.41001 D1 -0.03941 0.00015 0.00000 0.01599 0.01602 -0.02339 D2 2.65804 -0.00012 0.00000 0.04759 0.04765 2.70569 D3 -1.81992 -0.00022 0.00000 0.02098 0.02097 -1.79895 D4 -1.35646 -0.00011 0.00000 0.01430 0.01434 -1.34212 D5 -2.66928 0.00014 0.00000 -0.04439 -0.04447 -2.71375 D6 0.02817 -0.00013 0.00000 -0.01278 -0.01285 0.01532 D7 1.83340 -0.00023 0.00000 -0.03940 -0.03953 1.79387 D8 2.29685 -0.00012 0.00000 -0.04608 -0.04615 2.25070 D9 1.76950 0.00041 0.00000 -0.00121 -0.00119 1.76831 D10 -1.81624 0.00014 0.00000 0.03040 0.03044 -1.78580 D11 -0.01101 0.00004 0.00000 0.00378 0.00376 -0.00725 D12 0.45244 0.00015 0.00000 -0.00290 -0.00287 0.44958 D13 1.30526 0.00028 0.00000 0.00615 0.00615 1.31141 D14 -2.28048 0.00000 0.00000 0.03775 0.03778 -2.24270 D15 -0.47525 -0.00010 0.00000 0.01114 0.01109 -0.46415 D16 -0.01179 0.00001 0.00000 0.00446 0.00447 -0.00733 D17 3.06253 -0.00019 0.00000 -0.00354 -0.00348 3.05904 D18 -1.04618 -0.00006 0.00000 0.00006 -0.00002 -1.04621 D19 -1.24206 -0.00004 0.00000 0.00628 0.00636 -1.23569 D20 0.93242 0.00008 0.00000 0.00988 0.00982 0.94224 D21 0.91274 -0.00010 0.00000 -0.00062 -0.00051 0.91223 D22 3.08721 0.00003 0.00000 0.00298 0.00295 3.09017 D23 -0.84900 0.00069 0.00000 -0.01840 -0.01792 -0.86692 D24 -0.89298 0.00007 0.00000 -0.00567 -0.00565 -0.89863 D25 -3.06864 0.00005 0.00000 -0.00884 -0.00876 -3.07740 D26 -3.04019 0.00015 0.00000 -0.00449 -0.00446 -3.04464 D27 1.06734 0.00013 0.00000 -0.00765 -0.00757 1.05977 D28 1.25600 0.00004 0.00000 -0.01010 -0.01011 1.24589 D29 -0.91966 0.00002 0.00000 -0.01327 -0.01322 -0.93289 D30 -0.00877 0.00008 0.00000 0.00636 0.00637 -0.00240 D31 2.92388 0.00081 0.00000 0.03654 0.03666 2.96054 D32 -2.94913 -0.00069 0.00000 -0.01966 -0.01973 -2.96886 D33 -0.01647 0.00004 0.00000 0.01053 0.01056 -0.00591 D34 -1.91657 0.00024 0.00000 -0.01365 -0.01352 -1.93009 D35 2.73706 -0.00193 0.00000 0.01249 0.01245 2.74952 D36 -0.00028 0.00046 0.00000 0.00064 0.00066 0.00038 D37 1.01986 0.00098 0.00000 0.01297 0.01317 1.03303 D38 -0.60969 -0.00120 0.00000 0.03910 0.03914 -0.57055 D39 2.93615 0.00120 0.00000 0.02726 0.02735 2.96350 D40 -1.03001 -0.00074 0.00000 -0.01520 -0.01540 -1.04541 D41 -2.96410 -0.00052 0.00000 -0.01580 -0.01588 -2.97998 D42 0.65572 0.00029 0.00000 -0.06154 -0.06160 0.59411 D43 1.89878 -0.00005 0.00000 0.01559 0.01549 1.91427 D44 -0.03532 0.00017 0.00000 0.01499 0.01501 -0.02030 D45 -2.69868 0.00099 0.00000 -0.03075 -0.03071 -2.72939 D46 -2.20322 0.00005 0.00000 0.04968 0.04961 -2.15362 D47 1.38395 0.00069 0.00000 0.00674 0.00666 1.39061 Item Value Threshold Converged? Maximum Force 0.014802 0.000450 NO RMS Force 0.002653 0.000300 NO Maximum Displacement 0.059372 0.001800 NO RMS Displacement 0.016103 0.001200 NO Predicted change in Energy= 4.229742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052977 1.454155 0.021195 2 1 0 0.426036 1.884251 0.793610 3 1 0 1.076904 2.030026 -0.896989 4 6 0 1.331656 0.102501 0.010264 5 1 0 0.949145 -0.552242 0.782569 6 1 0 1.592428 -0.403548 -0.910708 7 6 0 4.003438 0.646649 -0.063136 8 1 0 4.673635 0.273074 -0.837608 9 6 0 3.702669 2.025568 -0.050637 10 1 0 4.154493 2.658898 -0.813764 11 6 0 2.705471 2.525202 0.761030 12 6 0 3.315200 -0.236021 0.738755 13 1 0 2.374028 3.551315 0.663936 14 1 0 2.496320 2.098057 1.737522 15 1 0 2.936143 0.049373 1.714557 16 1 0 3.426670 -1.304799 0.615701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083819 0.000000 3 H 1.084096 1.817418 0.000000 4 C 1.380128 2.146722 2.145545 0.000000 5 H 2.148512 2.492040 3.083075 1.082340 0.000000 6 H 2.147210 3.082076 2.487617 1.082716 1.817446 7 C 3.060130 3.881170 3.342700 2.727618 3.388401 8 H 3.904056 4.826889 4.003359 3.452072 4.144628 9 C 2.711557 3.386599 2.758800 3.053457 3.862801 10 H 3.430447 4.133416 3.142286 3.896486 4.809778 11 C 2.103623 2.368059 2.376228 2.884527 3.543417 12 C 2.913630 3.584109 3.580587 2.140034 2.387495 13 H 2.560540 2.567214 2.536402 3.661714 4.345520 14 H 2.333157 2.285335 2.993329 2.884806 3.213996 15 H 2.896066 3.242770 3.768280 2.341328 2.275676 16 H 3.687775 4.382408 4.350942 2.595406 2.594671 6 7 8 9 10 6 H 0.000000 7 C 2.763017 0.000000 8 H 3.155471 1.090196 0.000000 9 C 3.330682 1.411394 2.152517 0.000000 10 H 3.994015 2.153000 2.441768 1.089778 0.000000 11 C 3.551218 2.427535 3.391370 1.379436 2.144182 12 C 2.390970 1.376883 2.142298 2.426531 3.390470 13 H 4.327972 3.408914 4.276644 2.145648 2.479932 14 H 3.753421 2.760500 3.834391 2.158251 3.094050 15 H 2.983743 2.157788 3.095555 2.758409 3.832285 16 H 2.550808 2.145141 2.481272 3.407569 4.275979 11 12 13 14 15 11 C 0.000000 12 C 2.827829 0.000000 13 H 1.082677 3.903244 0.000000 14 H 1.086155 2.667587 1.810940 0.000000 15 H 2.663109 1.085046 3.699105 2.095490 0.000000 16 H 3.900020 1.081598 4.969127 3.701819 1.811597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511508 0.566492 -0.250907 2 1 0 -2.093284 1.072954 0.510471 3 1 0 -1.404495 1.130756 -1.170373 4 6 0 -1.398122 -0.808968 -0.253424 5 1 0 -1.868414 -1.408916 0.514915 6 1 0 -1.186761 -1.347313 -1.168731 7 6 0 1.320638 -0.591959 -0.287451 8 1 0 1.952210 -1.047551 -1.050394 9 6 0 1.188598 0.813241 -0.283789 10 1 0 1.724963 1.383605 -1.041821 11 6 0 0.247142 1.433655 0.510937 12 6 0 0.518904 -1.381082 0.506472 13 1 0 0.043641 2.491807 0.405627 14 1 0 -0.026607 1.039689 1.485404 15 1 0 0.162651 -1.047213 1.475461 16 1 0 0.502186 -2.456088 0.388414 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3915245 3.8558291 2.4481212 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 143.9654192708 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.001243 -0.003329 0.023682 Ang= 2.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112877030799 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.002263410 -0.001033472 -0.000816614 2 1 0.000732476 0.000169492 0.000190065 3 1 0.000574041 0.000053134 0.000242298 4 6 -0.001348641 0.000186561 -0.000385465 5 1 0.000461918 0.000021459 0.000190947 6 1 0.000518246 0.000084091 0.000100293 7 6 0.000599979 -0.001041800 -0.000264846 8 1 -0.000082802 -0.000008223 -0.000110216 9 6 -0.000455429 0.001415453 0.000210316 10 1 -0.000131315 -0.000029592 -0.000147444 11 6 0.001903158 0.000893925 0.000856366 12 6 0.000527434 -0.000148479 0.000576545 13 1 -0.000254053 -0.000251894 -0.000093684 14 1 -0.000390218 -0.000293281 -0.000462005 15 1 -0.000240053 -0.000004329 -0.000174689 16 1 -0.000151330 -0.000013047 0.000088132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002263410 RMS 0.000656899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001156014 RMS 0.000223142 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07877 0.00164 0.00634 0.00823 0.01025 Eigenvalues --- 0.01140 0.01378 0.01482 0.01494 0.01857 Eigenvalues --- 0.02097 0.02326 0.02569 0.02722 0.02975 Eigenvalues --- 0.03304 0.03808 0.04414 0.04823 0.05332 Eigenvalues --- 0.05787 0.06151 0.06517 0.07977 0.09136 Eigenvalues --- 0.10752 0.10992 0.12060 0.21809 0.22774 Eigenvalues --- 0.24966 0.26133 0.26414 0.27096 0.27247 Eigenvalues --- 0.27366 0.27682 0.27966 0.39700 0.61683 Eigenvalues --- 0.63184 0.69776 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D42 D35 1 -0.53386 -0.52017 -0.21745 0.19572 -0.19136 A34 D45 D2 D5 R12 1 -0.17459 0.17181 -0.16148 0.15282 -0.13530 RFO step: Lambda0=3.504579537D-05 Lambda=-3.64226706D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00561306 RMS(Int)= 0.00002314 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04812 -0.00027 0.00000 -0.00099 -0.00099 2.04713 R2 2.04864 -0.00016 0.00000 -0.00066 -0.00066 2.04798 R3 2.60806 -0.00019 0.00000 0.00244 0.00243 2.61049 R4 3.97527 0.00108 0.00000 0.00247 0.00247 3.97774 R5 4.40903 0.00014 0.00000 -0.00206 -0.00207 4.40696 R6 4.31866 -0.00015 0.00000 -0.00885 -0.00885 4.30981 R7 2.04533 -0.00004 0.00000 0.00016 0.00016 2.04549 R8 2.04604 0.00000 0.00000 0.00048 0.00048 2.04651 R9 4.04408 0.00051 0.00000 -0.03195 -0.03195 4.01212 R10 4.42447 -0.00005 0.00000 -0.00867 -0.00867 4.41580 R11 2.06017 0.00003 0.00000 -0.00079 -0.00079 2.05938 R12 2.66715 0.00116 0.00000 0.00014 0.00015 2.66730 R13 2.60193 0.00035 0.00000 0.00341 0.00342 2.60535 R14 2.05938 0.00003 0.00000 -0.00046 -0.00046 2.05892 R15 2.60676 -0.00033 0.00000 0.00154 0.00154 2.60829 R16 2.04596 -0.00015 0.00000 -0.00082 -0.00082 2.04514 R17 2.05254 -0.00010 0.00000 -0.00039 -0.00040 2.05214 R18 2.05044 -0.00006 0.00000 0.00051 0.00052 2.05096 R19 2.04392 -0.00001 0.00000 0.00011 0.00011 2.04403 A1 1.98841 0.00004 0.00000 0.00270 0.00268 1.99109 A2 2.10725 0.00000 0.00000 0.00135 0.00135 2.10860 A3 1.57251 -0.00017 0.00000 -0.00334 -0.00334 1.56917 A4 2.10491 0.00011 0.00000 -0.00050 -0.00051 2.10439 A5 1.58087 -0.00016 0.00000 -0.00355 -0.00354 1.57733 A6 2.05194 -0.00020 0.00000 -0.00320 -0.00320 2.04874 A7 1.92070 -0.00003 0.00000 -0.00110 -0.00111 1.91959 A8 1.72258 -0.00006 0.00000 -0.00086 -0.00087 1.72171 A9 2.11232 0.00004 0.00000 -0.00060 -0.00061 2.11171 A10 2.10961 0.00006 0.00000 -0.00253 -0.00254 2.10707 A11 1.91706 0.00002 0.00000 -0.00073 -0.00075 1.91631 A12 1.72625 0.00000 0.00000 -0.00488 -0.00485 1.72140 A13 1.99252 0.00001 0.00000 0.00048 0.00046 1.99298 A14 1.55977 -0.00019 0.00000 0.00110 0.00111 1.56088 A15 1.27558 -0.00015 0.00000 0.00336 0.00336 1.27894 A16 1.56318 -0.00013 0.00000 0.00685 0.00687 1.57005 A17 2.03032 -0.00014 0.00000 0.00925 0.00922 2.03954 A18 2.06244 0.00012 0.00000 0.00257 0.00257 2.06501 A19 2.09595 0.00012 0.00000 0.00113 0.00112 2.09707 A20 2.11138 -0.00024 0.00000 -0.00434 -0.00433 2.10706 A21 2.06375 0.00007 0.00000 0.00201 0.00201 2.06576 A22 2.10962 -0.00014 0.00000 -0.00356 -0.00355 2.10607 A23 2.09585 0.00006 0.00000 0.00121 0.00120 2.09705 A24 1.74825 0.00017 0.00000 0.00026 0.00026 1.74851 A25 1.78291 -0.00014 0.00000 -0.00304 -0.00304 1.77986 A26 2.10809 -0.00005 0.00000 0.00144 0.00144 2.10953 A27 2.12440 0.00011 0.00000 -0.00130 -0.00131 2.12309 A28 1.97620 0.00009 0.00000 0.00178 0.00178 1.97798 A29 1.73518 0.00020 0.00000 0.00648 0.00648 1.74165 A30 1.78555 -0.00016 0.00000 -0.00755 -0.00756 1.77799 A31 2.12912 0.00004 0.00000 -0.00216 -0.00219 2.12693 A32 2.11261 0.00002 0.00000 -0.00006 -0.00006 2.11256 A33 1.98038 0.00001 0.00000 -0.00135 -0.00138 1.97900 A34 1.41001 0.00035 0.00000 0.00188 0.00188 1.41189 D1 -0.02339 0.00005 0.00000 0.01052 0.01053 -0.01286 D2 2.70569 0.00037 0.00000 0.00301 0.00302 2.70870 D3 -1.79895 0.00025 0.00000 0.00993 0.00994 -1.78902 D4 -1.34212 0.00023 0.00000 0.00943 0.00942 -1.33270 D5 -2.71375 -0.00035 0.00000 0.00068 0.00067 -2.71307 D6 0.01532 -0.00003 0.00000 -0.00683 -0.00683 0.00849 D7 1.79387 -0.00015 0.00000 0.00008 0.00009 1.79396 D8 2.25070 -0.00018 0.00000 -0.00041 -0.00043 2.25027 D9 1.76831 -0.00019 0.00000 0.00621 0.00620 1.77452 D10 -1.78580 0.00013 0.00000 -0.00130 -0.00130 -1.78710 D11 -0.00725 0.00002 0.00000 0.00561 0.00561 -0.00164 D12 0.44958 -0.00001 0.00000 0.00512 0.00510 0.45468 D13 1.31141 -0.00012 0.00000 0.00610 0.00609 1.31750 D14 -2.24270 0.00021 0.00000 -0.00141 -0.00141 -2.24412 D15 -0.46415 0.00009 0.00000 0.00550 0.00550 -0.45865 D16 -0.00733 0.00006 0.00000 0.00501 0.00499 -0.00233 D17 3.05904 0.00009 0.00000 -0.00239 -0.00240 3.05664 D18 -1.04621 0.00005 0.00000 -0.00185 -0.00185 -1.04806 D19 -1.23569 0.00012 0.00000 0.00024 0.00024 -1.23546 D20 0.94224 0.00008 0.00000 0.00079 0.00079 0.94303 D21 0.91223 0.00017 0.00000 -0.00215 -0.00216 0.91007 D22 3.09017 0.00013 0.00000 -0.00160 -0.00161 3.08856 D23 -0.86692 -0.00027 0.00000 -0.00140 -0.00140 -0.86832 D24 -0.89863 -0.00007 0.00000 -0.00827 -0.00829 -0.90692 D25 -3.07740 -0.00011 0.00000 -0.00801 -0.00800 -3.08540 D26 -3.04464 -0.00004 0.00000 -0.00792 -0.00793 -3.05257 D27 1.05977 -0.00008 0.00000 -0.00766 -0.00764 1.05213 D28 1.24589 -0.00005 0.00000 -0.00828 -0.00829 1.23760 D29 -0.93289 -0.00009 0.00000 -0.00801 -0.00800 -0.94089 D30 -0.00240 0.00004 0.00000 0.00071 0.00072 -0.00168 D31 2.96054 -0.00002 0.00000 -0.00132 -0.00130 2.95924 D32 -2.96886 0.00008 0.00000 0.00466 0.00468 -2.96418 D33 -0.00591 0.00002 0.00000 0.00263 0.00266 -0.00326 D34 -1.93009 0.00005 0.00000 0.00844 0.00846 -1.92164 D35 2.74952 0.00023 0.00000 -0.00765 -0.00764 2.74188 D36 0.00038 0.00000 0.00000 0.00367 0.00367 0.00405 D37 1.03303 0.00002 0.00000 0.00454 0.00456 1.03759 D38 -0.57055 0.00019 0.00000 -0.01155 -0.01153 -0.58208 D39 2.96350 -0.00004 0.00000 -0.00023 -0.00022 2.96327 D40 -1.04541 0.00008 0.00000 0.00314 0.00314 -1.04227 D41 -2.97998 0.00015 0.00000 0.00612 0.00611 -2.97387 D42 0.59411 -0.00028 0.00000 0.00038 0.00038 0.59449 D43 1.91427 0.00002 0.00000 0.00114 0.00115 1.91542 D44 -0.02030 0.00009 0.00000 0.00412 0.00412 -0.01618 D45 -2.72939 -0.00035 0.00000 -0.00162 -0.00161 -2.73100 D46 -2.15362 0.00010 0.00000 0.00085 0.00084 -2.15278 D47 1.39061 -0.00027 0.00000 -0.00449 -0.00449 1.38613 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.029980 0.001800 NO RMS Displacement 0.005606 0.001200 NO Predicted change in Energy=-7.274775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054559 1.450990 0.023008 2 1 0 0.431603 1.879622 0.798718 3 1 0 1.079470 2.028559 -0.893670 4 6 0 1.338229 0.099084 0.009615 5 1 0 0.954757 -0.558527 0.779120 6 1 0 1.597283 -0.402807 -0.914407 7 6 0 4.002296 0.647813 -0.064405 8 1 0 4.670460 0.269879 -0.837930 9 6 0 3.705019 2.027573 -0.052076 10 1 0 4.156225 2.661027 -0.815118 11 6 0 2.707176 2.525530 0.761210 12 6 0 3.305122 -0.230167 0.738026 13 1 0 2.370882 3.549587 0.663920 14 1 0 2.499323 2.095426 1.736447 15 1 0 2.934002 0.058770 1.716143 16 1 0 3.410805 -1.299900 0.617694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083294 0.000000 3 H 1.083746 1.818266 0.000000 4 C 1.381412 2.148248 2.146102 0.000000 5 H 2.149378 2.493722 3.083309 1.082424 0.000000 6 H 2.147059 3.082709 2.485981 1.082969 1.818000 7 C 3.056451 3.874557 3.337222 2.720999 3.384419 8 H 3.900125 4.820560 3.998909 3.442566 4.136128 9 C 2.713490 3.385409 2.757134 3.053616 3.865585 10 H 3.433216 4.133747 3.142070 3.896772 4.812122 11 C 2.104928 2.365763 2.373822 2.885576 3.547210 12 C 2.898720 3.565390 3.566203 2.123124 2.373547 13 H 2.558824 2.562763 2.531275 3.660663 4.346870 14 H 2.332062 2.280652 2.989643 2.883655 3.216462 15 H 2.887436 3.227874 3.759053 2.336739 2.275187 16 H 3.670551 4.360938 4.335664 2.573419 2.570577 6 7 8 9 10 6 H 0.000000 7 C 2.758694 0.000000 8 H 3.146867 1.089778 0.000000 9 C 3.330603 1.411476 2.153864 0.000000 10 H 3.993133 2.154134 2.445924 1.089533 0.000000 11 C 3.551719 2.425860 3.391119 1.380249 2.145440 12 C 2.382657 1.378694 2.144255 2.425195 3.390521 13 H 4.325620 3.407677 4.277860 2.146881 2.482849 14 H 3.752582 2.756370 3.830649 2.158036 3.094464 15 H 2.986581 2.158373 3.095665 2.756312 3.830516 16 H 2.537907 2.146790 2.483904 3.406939 4.277562 11 12 13 14 15 11 C 0.000000 12 C 2.819918 0.000000 13 H 1.082244 3.894205 0.000000 14 H 1.085946 2.656038 1.811462 0.000000 15 H 2.654854 1.085323 3.689184 2.082625 0.000000 16 H 3.892249 1.081655 4.959949 3.689261 1.811054 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481088 0.634898 -0.252253 2 1 0 -2.035326 1.167960 0.510762 3 1 0 -1.344150 1.193458 -1.170819 4 6 0 -1.429436 -0.745544 -0.254986 5 1 0 -1.930856 -1.323572 0.510588 6 1 0 -1.243780 -1.290496 -1.172254 7 6 0 1.289870 -0.654514 -0.285385 8 1 0 1.897181 -1.145213 -1.045651 9 6 0 1.229526 0.755671 -0.284069 10 1 0 1.793517 1.298510 -1.041909 11 6 0 0.316914 1.420554 0.509755 12 6 0 0.441566 -1.396608 0.508639 13 1 0 0.159878 2.485940 0.402312 14 1 0 0.023613 1.038614 1.483087 15 1 0 0.108650 -1.042270 1.478968 16 1 0 0.367164 -2.469670 0.394710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4012733 3.8656519 2.4555476 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 144.0482839578 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.000802 0.000856 0.024096 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112868340756 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.000409204 0.000631740 -0.000083521 2 1 0.000188440 0.000020500 0.000050129 3 1 0.000104788 0.000001465 0.000036765 4 6 0.000573656 -0.000558947 0.000218343 5 1 -0.000077603 -0.000015003 0.000073053 6 1 0.000105786 0.000001117 -0.000063257 7 6 0.000267872 0.000951923 -0.000476193 8 1 0.000015487 0.000022647 0.000004394 9 6 0.000189808 -0.000570922 -0.000166384 10 1 -0.000013428 -0.000016865 -0.000023476 11 6 -0.000011051 0.000197171 0.000277063 12 6 -0.000971455 -0.000522646 0.000160094 13 1 -0.000028684 -0.000044433 0.000011500 14 1 -0.000158101 -0.000046498 -0.000135142 15 1 0.000008277 0.000033382 0.000013336 16 1 0.000215413 -0.000084631 0.000103295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971455 RMS 0.000303061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000784468 RMS 0.000126852 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08191 0.00229 0.00610 0.00676 0.00843 Eigenvalues --- 0.01133 0.01358 0.01479 0.01503 0.01867 Eigenvalues --- 0.02085 0.02318 0.02558 0.02684 0.02994 Eigenvalues --- 0.03292 0.03833 0.04396 0.04787 0.05340 Eigenvalues --- 0.05789 0.06114 0.06521 0.07955 0.09188 Eigenvalues --- 0.10748 0.10991 0.12059 0.21805 0.22765 Eigenvalues --- 0.24970 0.26133 0.26415 0.27095 0.27244 Eigenvalues --- 0.27362 0.27680 0.27964 0.39621 0.61636 Eigenvalues --- 0.63164 0.69459 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 -0.57093 -0.49499 -0.22520 -0.19794 0.18292 A34 D45 D2 D5 R12 1 -0.16451 0.15929 -0.14749 0.14676 -0.13895 RFO step: Lambda0=2.332513115D-06 Lambda=-2.21494047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00393767 RMS(Int)= 0.00002012 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 -0.00004 0.00000 -0.00113 -0.00113 2.04600 R2 2.04798 -0.00003 0.00000 -0.00085 -0.00085 2.04713 R3 2.61049 0.00062 0.00000 0.00080 0.00080 2.61129 R4 3.97774 -0.00007 0.00000 0.01873 0.01873 3.99647 R5 4.40696 -0.00006 0.00000 -0.00123 -0.00123 4.40572 R6 4.30981 -0.00007 0.00000 -0.01682 -0.01681 4.29299 R7 2.04549 0.00009 0.00000 0.00068 0.00068 2.04616 R8 2.04651 0.00008 0.00000 0.00065 0.00065 2.04716 R9 4.01212 -0.00034 0.00000 -0.01705 -0.01705 3.99507 R10 4.41580 -0.00004 0.00000 -0.01059 -0.01060 4.40520 R11 2.05938 0.00000 0.00000 -0.00018 -0.00018 2.05920 R12 2.66730 -0.00043 0.00000 -0.00112 -0.00111 2.66619 R13 2.60535 0.00078 0.00000 0.00221 0.00221 2.60757 R14 2.05892 0.00000 0.00000 0.00029 0.00029 2.05921 R15 2.60829 0.00027 0.00000 -0.00062 -0.00061 2.60768 R16 2.04514 -0.00003 0.00000 -0.00066 -0.00066 2.04448 R17 2.05214 -0.00002 0.00000 -0.00081 -0.00080 2.05134 R18 2.05096 0.00003 0.00000 0.00033 0.00033 2.05129 R19 2.04403 0.00009 0.00000 0.00054 0.00054 2.04458 A1 1.99109 0.00000 0.00000 0.00295 0.00289 1.99398 A2 2.10860 0.00002 0.00000 0.00165 0.00162 2.11023 A3 1.56917 0.00000 0.00000 -0.00578 -0.00578 1.56340 A4 2.10439 0.00002 0.00000 0.00143 0.00140 2.10579 A5 1.57733 -0.00002 0.00000 -0.00646 -0.00644 1.57089 A6 2.04874 -0.00002 0.00000 -0.00707 -0.00707 2.04167 A7 1.91959 -0.00006 0.00000 -0.00196 -0.00198 1.91761 A8 1.72171 -0.00005 0.00000 0.00057 0.00057 1.72228 A9 2.11171 0.00000 0.00000 -0.00173 -0.00173 2.10997 A10 2.10707 -0.00003 0.00000 -0.00182 -0.00183 2.10524 A11 1.91631 0.00004 0.00000 0.00224 0.00223 1.91854 A12 1.72140 0.00002 0.00000 -0.00119 -0.00120 1.72020 A13 1.99298 0.00004 0.00000 0.00058 0.00057 1.99355 A14 1.56088 0.00000 0.00000 0.00246 0.00246 1.56334 A15 1.27894 0.00000 0.00000 0.00376 0.00377 1.28272 A16 1.57005 -0.00003 0.00000 0.00297 0.00298 1.57303 A17 2.03954 -0.00001 0.00000 0.00504 0.00504 2.04458 A18 2.06501 -0.00002 0.00000 0.00052 0.00052 2.06552 A19 2.09707 0.00001 0.00000 -0.00040 -0.00040 2.09666 A20 2.10706 0.00002 0.00000 -0.00003 -0.00002 2.10704 A21 2.06576 -0.00006 0.00000 -0.00029 -0.00030 2.06546 A22 2.10607 0.00010 0.00000 0.00117 0.00117 2.10724 A23 2.09705 -0.00004 0.00000 -0.00048 -0.00048 2.09657 A24 1.74851 -0.00007 0.00000 -0.00442 -0.00441 1.74410 A25 1.77986 -0.00001 0.00000 0.00171 0.00172 1.78158 A26 2.10953 0.00001 0.00000 0.00168 0.00167 2.11120 A27 2.12309 0.00004 0.00000 0.00253 0.00248 2.12558 A28 1.97798 -0.00002 0.00000 0.00066 0.00064 1.97862 A29 1.74165 -0.00011 0.00000 0.00167 0.00167 1.74333 A30 1.77799 0.00015 0.00000 0.00612 0.00613 1.78412 A31 2.12693 -0.00009 0.00000 -0.00172 -0.00173 2.12520 A32 2.11256 0.00001 0.00000 -0.00166 -0.00168 2.11088 A33 1.97900 0.00001 0.00000 -0.00047 -0.00049 1.97850 A34 1.41189 -0.00001 0.00000 0.01068 0.01069 1.42258 D1 -0.01286 0.00006 0.00000 0.01728 0.01728 0.00442 D2 2.70870 0.00007 0.00000 0.00909 0.00911 2.71781 D3 -1.78902 0.00004 0.00000 0.01348 0.01349 -1.77552 D4 -1.33270 0.00006 0.00000 0.01359 0.01359 -1.31911 D5 -2.71307 -0.00003 0.00000 0.00061 0.00060 -2.71247 D6 0.00849 -0.00002 0.00000 -0.00757 -0.00758 0.00091 D7 1.79396 -0.00005 0.00000 -0.00319 -0.00319 1.79076 D8 2.25027 -0.00004 0.00000 -0.00308 -0.00309 2.24718 D9 1.77452 0.00003 0.00000 0.00943 0.00941 1.78393 D10 -1.78710 0.00004 0.00000 0.00124 0.00123 -1.78587 D11 -0.00164 0.00001 0.00000 0.00562 0.00562 0.00398 D12 0.45468 0.00002 0.00000 0.00573 0.00572 0.46039 D13 1.31750 0.00003 0.00000 0.00864 0.00865 1.32615 D14 -2.24412 0.00004 0.00000 0.00045 0.00047 -2.24365 D15 -0.45865 0.00001 0.00000 0.00484 0.00485 -0.45380 D16 -0.00233 0.00002 0.00000 0.00495 0.00495 0.00262 D17 3.05664 0.00003 0.00000 -0.00600 -0.00599 3.05065 D18 -1.04806 0.00001 0.00000 -0.00524 -0.00525 -1.05330 D19 -1.23546 0.00004 0.00000 -0.00310 -0.00308 -1.23854 D20 0.94303 0.00002 0.00000 -0.00234 -0.00234 0.94069 D21 0.91007 0.00003 0.00000 -0.00484 -0.00482 0.90525 D22 3.08856 0.00001 0.00000 -0.00408 -0.00408 3.08448 D23 -0.86832 0.00001 0.00000 -0.00037 -0.00033 -0.86866 D24 -0.90692 0.00005 0.00000 -0.00495 -0.00494 -0.91186 D25 -3.08540 0.00003 0.00000 -0.00596 -0.00597 -3.09137 D26 -3.05257 0.00005 0.00000 -0.00461 -0.00460 -3.05718 D27 1.05213 0.00003 0.00000 -0.00562 -0.00563 1.04650 D28 1.23760 0.00002 0.00000 -0.00514 -0.00513 1.23246 D29 -0.94089 -0.00001 0.00000 -0.00616 -0.00616 -0.94704 D30 -0.00168 0.00003 0.00000 0.00292 0.00292 0.00124 D31 2.95924 0.00006 0.00000 0.00535 0.00535 2.96459 D32 -2.96418 -0.00002 0.00000 0.00238 0.00238 -2.96180 D33 -0.00326 0.00001 0.00000 0.00481 0.00481 0.00155 D34 -1.92164 0.00001 0.00000 0.00191 0.00191 -1.91973 D35 2.74188 -0.00006 0.00000 -0.00160 -0.00160 2.74028 D36 0.00405 0.00012 0.00000 0.00998 0.00998 0.01402 D37 1.03759 0.00006 0.00000 0.00255 0.00255 1.04013 D38 -0.58208 -0.00001 0.00000 -0.00096 -0.00096 -0.58304 D39 2.96327 0.00018 0.00000 0.01062 0.01062 2.97389 D40 -1.04227 -0.00005 0.00000 0.00136 0.00136 -1.04091 D41 -2.97387 0.00001 0.00000 0.00166 0.00166 -2.97221 D42 0.59449 -0.00008 0.00000 -0.01213 -0.01214 0.58236 D43 1.91542 -0.00002 0.00000 0.00386 0.00386 1.91927 D44 -0.01618 0.00004 0.00000 0.00415 0.00416 -0.01202 D45 -2.73100 -0.00005 0.00000 -0.00964 -0.00964 -2.74064 D46 -2.15278 0.00008 0.00000 0.01219 0.01221 -2.14057 D47 1.38613 -0.00001 0.00000 -0.00083 -0.00083 1.38530 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.011459 0.001800 NO RMS Displacement 0.003936 0.001200 NO Predicted change in Energy=-9.948865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051778 1.447459 0.023904 2 1 0 0.435691 1.875125 0.804782 3 1 0 1.078952 2.028735 -0.889831 4 6 0 1.341508 0.096429 0.008302 5 1 0 0.955118 -0.563890 0.774526 6 1 0 1.601050 -0.401590 -0.918079 7 6 0 3.999557 0.648199 -0.065124 8 1 0 4.668169 0.268473 -0.837248 9 6 0 3.705128 2.027972 -0.053261 10 1 0 4.156908 2.659925 -0.817426 11 6 0 2.711662 2.530129 0.762249 12 6 0 3.299089 -0.229051 0.737249 13 1 0 2.375775 3.553906 0.664513 14 1 0 2.496628 2.097409 1.734297 15 1 0 2.928815 0.062217 1.715189 16 1 0 3.411384 -1.298989 0.622255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082697 0.000000 3 H 1.083297 1.819091 0.000000 4 C 1.381835 2.149103 2.146948 0.000000 5 H 2.149023 2.493896 3.083362 1.082782 0.000000 6 H 2.146628 3.083787 2.485934 1.083313 1.818923 7 C 3.055510 3.868233 3.334060 2.715708 3.382718 8 H 3.899984 4.815752 3.997971 3.436747 4.132480 9 C 2.717207 3.383610 2.756202 3.053088 3.868531 10 H 3.437985 4.134601 3.142843 3.896129 4.814432 11 C 2.114839 2.368731 2.376238 2.892862 3.557886 12 C 2.893087 3.554036 3.560056 2.114101 2.368059 13 H 2.569138 2.569418 2.534538 3.668033 4.357363 14 H 2.331409 2.271755 2.983382 2.883969 3.221789 15 H 2.881425 3.214211 3.751709 2.331132 2.274277 16 H 3.669978 4.354660 4.335942 2.570704 2.568423 6 7 8 9 10 6 H 0.000000 7 C 2.753620 0.000000 8 H 3.140499 1.089683 0.000000 9 C 3.328336 1.410887 2.153583 0.000000 10 H 3.989413 2.153546 2.445572 1.089688 0.000000 11 C 3.556956 2.425877 3.391371 1.379925 2.144984 12 C 2.377649 1.379865 2.144983 2.425681 3.391025 13 H 4.330213 3.407664 4.278368 2.147290 2.483502 14 H 3.752619 2.756251 3.830593 2.158856 3.095843 15 H 2.985327 2.158559 3.095614 2.755770 3.830201 16 H 2.540721 2.147086 2.483263 3.407532 4.278024 11 12 13 14 15 11 C 0.000000 12 C 2.821129 0.000000 13 H 1.081893 3.894684 0.000000 14 H 1.085524 2.655271 1.811195 0.000000 15 H 2.654400 1.085498 3.688044 2.080663 0.000000 16 H 3.895042 1.081943 4.962344 3.689029 1.811148 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459979 0.685007 -0.252758 2 1 0 -1.988323 1.236700 0.514523 3 1 0 -1.299510 1.240058 -1.169109 4 6 0 -1.452446 -0.696804 -0.255568 5 1 0 -1.978234 -1.257165 0.507296 6 1 0 -1.285062 -1.245828 -1.174330 7 6 0 1.263106 -0.700615 -0.284381 8 1 0 1.852517 -1.216037 -1.042236 9 6 0 1.256912 0.710257 -0.285555 10 1 0 1.840865 1.229506 -1.045027 11 6 0 0.373883 1.412310 0.509162 12 6 0 0.384964 -1.408798 0.510208 13 1 0 0.256111 2.482185 0.399664 14 1 0 0.058971 1.041601 1.479610 15 1 0 0.066076 -1.039050 1.479694 16 1 0 0.277953 -2.480110 0.403261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3984709 3.8674605 2.4558454 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 144.0509322584 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.000740 0.000137 0.018204 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112861370201 A.U. after 14 cycles NFock= 13 Conv=0.36D-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 0.000196390 -0.000023712 0.000011467 2 1 -0.000118132 -0.000008584 -0.000037651 3 1 -0.000053056 -0.000002306 -0.000008728 4 6 -0.000105944 -0.000012705 -0.000033203 5 1 0.000000092 -0.000022622 0.000002573 6 1 -0.000018280 -0.000044370 -0.000007855 7 6 0.000024136 -0.000160957 0.000024103 8 1 -0.000004231 -0.000002050 -0.000007697 9 6 -0.000098000 0.000251287 0.000132047 10 1 0.000004579 0.000004655 0.000005240 11 6 0.000062103 -0.000130108 -0.000123622 12 6 0.000059787 0.000115773 -0.000008977 13 1 0.000010679 0.000005335 -0.000007400 14 1 0.000091447 0.000019674 0.000039135 15 1 0.000047825 -0.000003731 0.000072505 16 1 -0.000099395 0.000014420 -0.000051936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251287 RMS 0.000075599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180076 RMS 0.000033742 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07886 0.00262 0.00585 0.00650 0.00818 Eigenvalues --- 0.01114 0.01350 0.01477 0.01502 0.01860 Eigenvalues --- 0.02083 0.02312 0.02548 0.02687 0.02983 Eigenvalues --- 0.03331 0.03835 0.04406 0.04811 0.05344 Eigenvalues --- 0.05787 0.06108 0.06524 0.07951 0.09228 Eigenvalues --- 0.10753 0.10991 0.12059 0.21811 0.22765 Eigenvalues --- 0.24976 0.26133 0.26416 0.27096 0.27245 Eigenvalues --- 0.27363 0.27680 0.27963 0.39762 0.61623 Eigenvalues --- 0.63168 0.69513 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 -0.57079 -0.49698 -0.22526 -0.19511 0.18492 A34 D45 D2 D5 R12 1 -0.16322 0.15800 -0.14683 0.14608 -0.13475 RFO step: Lambda0=5.859211866D-10 Lambda=-2.54933827D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168085 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04600 0.00002 0.00000 0.00016 0.00016 2.04616 R2 2.04713 0.00000 0.00000 0.00005 0.00005 2.04718 R3 2.61129 -0.00003 0.00000 -0.00008 -0.00008 2.61120 R4 3.99647 0.00004 0.00000 0.00029 0.00029 3.99676 R5 4.40572 0.00001 0.00000 0.00232 0.00231 4.40804 R6 4.29299 0.00005 0.00000 0.00563 0.00564 4.29863 R7 2.04616 0.00002 0.00000 0.00001 0.00001 2.04617 R8 2.04716 0.00002 0.00000 0.00003 0.00003 2.04719 R9 3.99507 -0.00003 0.00000 0.00046 0.00046 3.99554 R10 4.40520 0.00004 0.00000 0.00442 0.00442 4.40962 R11 2.05920 0.00000 0.00000 -0.00005 -0.00005 2.05916 R12 2.66619 0.00012 0.00000 0.00041 0.00041 2.66660 R13 2.60757 -0.00004 0.00000 -0.00011 -0.00011 2.60745 R14 2.05921 0.00000 0.00000 -0.00006 -0.00006 2.05915 R15 2.60768 -0.00018 0.00000 -0.00022 -0.00022 2.60746 R16 2.04448 0.00000 0.00000 0.00003 0.00003 2.04451 R17 2.05134 0.00000 0.00000 0.00002 0.00003 2.05137 R18 2.05129 0.00002 0.00000 0.00017 0.00017 2.05146 R19 2.04458 -0.00002 0.00000 -0.00008 -0.00008 2.04450 A1 1.99398 0.00000 0.00000 -0.00050 -0.00050 1.99348 A2 2.11023 -0.00003 0.00000 -0.00015 -0.00015 2.11008 A3 1.56340 0.00001 0.00000 0.00041 0.00041 1.56381 A4 2.10579 0.00002 0.00000 -0.00006 -0.00006 2.10573 A5 1.57089 0.00000 0.00000 0.00053 0.00053 1.57142 A6 2.04167 0.00000 0.00000 0.00060 0.00060 2.04228 A7 1.91761 0.00003 0.00000 0.00071 0.00071 1.91832 A8 1.72228 0.00001 0.00000 -0.00052 -0.00052 1.72177 A9 2.10997 0.00001 0.00000 0.00020 0.00020 2.11017 A10 2.10524 0.00002 0.00000 0.00053 0.00053 2.10576 A11 1.91854 -0.00005 0.00000 -0.00122 -0.00122 1.91732 A12 1.72020 -0.00004 0.00000 -0.00003 -0.00003 1.72017 A13 1.99355 -0.00003 0.00000 -0.00034 -0.00034 1.99322 A14 1.56334 0.00002 0.00000 0.00110 0.00110 1.56444 A15 1.28272 0.00001 0.00000 0.00060 0.00060 1.28332 A16 1.57303 0.00002 0.00000 -0.00085 -0.00085 1.57218 A17 2.04458 0.00002 0.00000 -0.00149 -0.00149 2.04309 A18 2.06552 0.00001 0.00000 -0.00001 -0.00001 2.06551 A19 2.09666 0.00002 0.00000 0.00023 0.00023 2.09689 A20 2.10704 -0.00003 0.00000 -0.00032 -0.00032 2.10671 A21 2.06546 0.00002 0.00000 0.00011 0.00011 2.06557 A22 2.10724 -0.00003 0.00000 -0.00057 -0.00057 2.10667 A23 2.09657 0.00001 0.00000 0.00035 0.00035 2.09692 A24 1.74410 0.00004 0.00000 -0.00017 -0.00017 1.74393 A25 1.78158 0.00001 0.00000 0.00021 0.00021 1.78179 A26 2.11120 -0.00003 0.00000 -0.00003 -0.00003 2.11117 A27 2.12558 0.00000 0.00000 -0.00047 -0.00047 2.12510 A28 1.97862 0.00002 0.00000 0.00007 0.00007 1.97869 A29 1.74333 0.00005 0.00000 0.00064 0.00064 1.74396 A30 1.78412 -0.00011 0.00000 -0.00382 -0.00382 1.78030 A31 2.12520 0.00001 0.00000 -0.00003 -0.00003 2.12517 A32 2.11088 0.00002 0.00000 0.00040 0.00040 2.11127 A33 1.97850 -0.00002 0.00000 0.00004 0.00004 1.97855 A34 1.42258 0.00001 0.00000 -0.00203 -0.00203 1.42055 D1 0.00442 -0.00003 0.00000 -0.00312 -0.00312 0.00130 D2 2.71781 -0.00002 0.00000 -0.00213 -0.00213 2.71568 D3 -1.77552 -0.00003 0.00000 -0.00378 -0.00378 -1.77930 D4 -1.31911 -0.00002 0.00000 -0.00380 -0.00380 -1.32291 D5 -2.71247 0.00002 0.00000 -0.00105 -0.00105 -2.71352 D6 0.00091 0.00003 0.00000 -0.00006 -0.00006 0.00086 D7 1.79076 0.00002 0.00000 -0.00171 -0.00171 1.78905 D8 2.24718 0.00003 0.00000 -0.00173 -0.00174 2.24544 D9 1.78393 -0.00001 0.00000 -0.00218 -0.00218 1.78175 D10 -1.78587 0.00000 0.00000 -0.00119 -0.00119 -1.78706 D11 0.00398 -0.00001 0.00000 -0.00284 -0.00284 0.00114 D12 0.46039 0.00000 0.00000 -0.00286 -0.00287 0.45753 D13 1.32615 -0.00001 0.00000 -0.00137 -0.00137 1.32479 D14 -2.24365 0.00000 0.00000 -0.00037 -0.00037 -2.24402 D15 -0.45380 0.00000 0.00000 -0.00203 -0.00202 -0.45582 D16 0.00262 0.00000 0.00000 -0.00205 -0.00205 0.00057 D17 3.05065 0.00001 0.00000 0.00293 0.00293 3.05358 D18 -1.05330 0.00000 0.00000 0.00291 0.00291 -1.05039 D19 -1.23854 0.00001 0.00000 0.00242 0.00243 -1.23611 D20 0.94069 0.00000 0.00000 0.00240 0.00240 0.94310 D21 0.90525 0.00004 0.00000 0.00275 0.00275 0.90800 D22 3.08448 0.00002 0.00000 0.00273 0.00273 3.08721 D23 -0.86866 -0.00001 0.00000 -0.00214 -0.00214 -0.87079 D24 -0.91186 0.00000 0.00000 0.00172 0.00172 -0.91014 D25 -3.09137 0.00000 0.00000 0.00243 0.00243 -3.08894 D26 -3.05718 0.00000 0.00000 0.00131 0.00131 -3.05587 D27 1.04650 0.00000 0.00000 0.00202 0.00202 1.04852 D28 1.23246 0.00002 0.00000 0.00164 0.00164 1.23410 D29 -0.94704 0.00002 0.00000 0.00235 0.00235 -0.94470 D30 0.00124 -0.00001 0.00000 -0.00186 -0.00186 -0.00062 D31 2.96459 -0.00003 0.00000 -0.00251 -0.00251 2.96208 D32 -2.96180 0.00001 0.00000 -0.00121 -0.00121 -2.96301 D33 0.00155 -0.00002 0.00000 -0.00186 -0.00186 -0.00031 D34 -1.91973 0.00005 0.00000 0.00220 0.00220 -1.91753 D35 2.74028 -0.00002 0.00000 -0.00072 -0.00072 2.73956 D36 0.01402 -0.00004 0.00000 -0.00191 -0.00191 0.01211 D37 1.04013 0.00003 0.00000 0.00152 0.00152 1.04165 D38 -0.58304 -0.00004 0.00000 -0.00141 -0.00141 -0.58445 D39 2.97389 -0.00006 0.00000 -0.00259 -0.00259 2.97129 D40 -1.04091 0.00003 0.00000 0.00072 0.00073 -1.04019 D41 -2.97221 0.00001 0.00000 0.00060 0.00060 -2.97160 D42 0.58236 0.00004 0.00000 0.00183 0.00183 0.58419 D43 1.91927 0.00001 0.00000 0.00003 0.00003 1.91930 D44 -0.01202 -0.00001 0.00000 -0.00009 -0.00009 -0.01211 D45 -2.74064 0.00002 0.00000 0.00114 0.00114 -2.73950 D46 -2.14057 -0.00004 0.00000 -0.00108 -0.00108 -2.14165 D47 1.38530 0.00000 0.00000 0.00008 0.00008 1.38538 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005708 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-1.274343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052607 1.446978 0.022796 2 1 0 0.434792 1.875852 0.801761 3 1 0 1.081097 2.027051 -0.891694 4 6 0 1.340857 0.095658 0.009080 5 1 0 0.954083 -0.563294 0.776292 6 1 0 1.600532 -0.404303 -0.916234 7 6 0 3.999449 0.648816 -0.065609 8 1 0 4.666529 0.269210 -0.839080 9 6 0 3.705574 2.028919 -0.052552 10 1 0 4.157602 2.661424 -0.816066 11 6 0 2.711694 2.529919 0.762972 12 6 0 3.299297 -0.228262 0.737127 13 1 0 2.375522 3.553698 0.666060 14 1 0 2.497533 2.096547 1.734937 15 1 0 2.931373 0.062509 1.716198 16 1 0 3.408671 -1.298263 0.620308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082781 0.000000 3 H 1.083323 1.818890 0.000000 4 C 1.381790 2.149044 2.146893 0.000000 5 H 2.149107 2.493942 3.083537 1.082787 0.000000 6 H 2.146915 3.083758 2.486342 1.083327 1.818741 7 C 3.054302 3.868427 3.331475 2.716555 3.384119 8 H 3.897487 4.814692 3.993507 3.436509 4.133370 9 C 2.717088 3.383976 2.755366 3.055026 3.870045 10 H 3.437960 4.134466 3.142139 3.898471 4.816321 11 C 2.114993 2.369303 2.376898 2.893644 3.557716 12 C 2.892113 3.554837 3.558076 2.114347 2.369348 13 H 2.569467 2.569050 2.536293 3.668814 4.356864 14 H 2.332634 2.274737 2.985015 2.884448 3.221179 15 H 2.883423 3.218280 3.752872 2.333473 2.277000 16 H 3.666662 4.353376 4.331450 2.567580 2.567004 6 7 8 9 10 6 H 0.000000 7 C 2.754528 0.000000 8 H 3.140050 1.089658 0.000000 9 C 3.331324 1.411105 2.153749 0.000000 10 H 3.993411 2.153786 2.445859 1.089655 0.000000 11 C 3.558662 2.425574 3.390981 1.379811 2.145065 12 C 2.377056 1.379805 2.145048 2.425596 3.391074 13 H 4.332440 3.407465 4.278086 2.147182 2.483679 14 H 3.753342 2.755656 3.830048 2.158484 3.095567 15 H 2.986428 2.158559 3.095633 2.755836 3.830191 16 H 2.535644 2.147234 2.483746 3.407496 4.278223 11 12 13 14 15 11 C 0.000000 12 C 2.820196 0.000000 13 H 1.081909 3.893794 0.000000 14 H 1.085538 2.653900 1.811263 0.000000 15 H 2.654244 1.085586 3.687839 2.079874 0.000000 16 H 3.893726 1.081902 4.960949 3.687452 1.811212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453224 0.697243 -0.253759 2 1 0 -1.977856 1.255336 0.511557 3 1 0 -1.286944 1.249172 -1.170990 4 6 0 -1.459583 -0.684533 -0.254403 5 1 0 -1.990303 -1.238575 0.509666 6 1 0 -1.297604 -1.237148 -1.171996 7 6 0 1.256667 -0.711400 -0.285026 8 1 0 1.839842 -1.231805 -1.044261 9 6 0 1.263680 0.699688 -0.285310 10 1 0 1.852446 1.214021 -1.044365 11 6 0 0.386474 1.408740 0.509443 12 6 0 0.372731 -1.411423 0.510265 13 1 0 0.277958 2.479671 0.400549 14 1 0 0.069175 1.040252 1.479973 15 1 0 0.059531 -1.039600 1.480910 16 1 0 0.253286 -2.481216 0.401701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993920 3.8663000 2.4559337 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 144.0491636580 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000091 -0.000072 0.004410 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860351977 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000000581 0.000003581 -0.000007221 2 1 -0.000025445 -0.000000181 -0.000014729 3 1 -0.000013384 0.000000893 0.000000432 4 6 0.000065846 0.000054379 0.000033567 5 1 0.000009423 0.000002485 0.000011668 6 1 -0.000033507 -0.000002003 -0.000016188 7 6 0.000001398 0.000013722 0.000003240 8 1 0.000009316 0.000000580 0.000008078 9 6 -0.000028350 -0.000007247 0.000029201 10 1 -0.000003832 -0.000002133 -0.000004023 11 6 0.000042341 -0.000024005 -0.000021114 12 6 -0.000046439 -0.000030587 -0.000022748 13 1 -0.000008838 -0.000007550 -0.000006275 14 1 -0.000002190 0.000007372 0.000015535 15 1 -0.000008737 0.000003006 -0.000018024 16 1 0.000042980 -0.000012312 0.000008601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065846 RMS 0.000021713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041486 RMS 0.000010734 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07922 0.00081 0.00594 0.00657 0.00879 Eigenvalues --- 0.01096 0.01340 0.01480 0.01628 0.01858 Eigenvalues --- 0.02081 0.02413 0.02604 0.02677 0.02988 Eigenvalues --- 0.03449 0.03849 0.04408 0.04803 0.05354 Eigenvalues --- 0.05822 0.06139 0.06537 0.07963 0.09247 Eigenvalues --- 0.10751 0.10991 0.12072 0.21811 0.22764 Eigenvalues --- 0.24975 0.26133 0.26416 0.27097 0.27245 Eigenvalues --- 0.27366 0.27681 0.27964 0.39750 0.61627 Eigenvalues --- 0.63167 0.69527 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 0.57170 0.49551 0.22614 0.19595 -0.18497 A34 D45 D2 D5 R12 1 0.16350 -0.15823 0.14742 -0.14567 0.13478 RFO step: Lambda0=1.684123882D-10 Lambda=-7.66964181D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224172 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04616 0.00000 0.00000 0.00008 0.00008 2.04624 R2 2.04718 0.00000 0.00000 0.00014 0.00014 2.04732 R3 2.61120 -0.00001 0.00000 -0.00016 -0.00016 2.61104 R4 3.99676 -0.00001 0.00000 -0.00258 -0.00258 3.99418 R5 4.40804 0.00000 0.00000 0.00294 0.00294 4.41098 R6 4.29863 0.00001 0.00000 0.00739 0.00739 4.30602 R7 2.04617 0.00000 0.00000 -0.00010 -0.00010 2.04608 R8 2.04719 0.00001 0.00000 -0.00005 -0.00005 2.04714 R9 3.99554 0.00001 0.00000 0.00290 0.00290 3.99844 R10 4.40962 -0.00002 0.00000 -0.00216 -0.00216 4.40746 R11 2.05916 0.00000 0.00000 0.00004 0.00004 2.05920 R12 2.66660 -0.00001 0.00000 0.00008 0.00008 2.66669 R13 2.60745 -0.00001 0.00000 -0.00030 -0.00030 2.60716 R14 2.05915 0.00000 0.00000 -0.00001 -0.00001 2.05914 R15 2.60746 -0.00003 0.00000 0.00003 0.00003 2.60750 R16 2.04451 0.00000 0.00000 0.00006 0.00006 2.04457 R17 2.05137 0.00000 0.00000 0.00016 0.00016 2.05153 R18 2.05146 -0.00001 0.00000 -0.00020 -0.00020 2.05126 R19 2.04450 0.00002 0.00000 0.00002 0.00002 2.04452 A1 1.99348 -0.00001 0.00000 -0.00068 -0.00069 1.99280 A2 2.11008 0.00001 0.00000 0.00038 0.00038 2.11046 A3 1.56381 0.00001 0.00000 0.00058 0.00058 1.56438 A4 2.10573 0.00000 0.00000 -0.00031 -0.00031 2.10542 A5 1.57142 0.00001 0.00000 0.00230 0.00230 1.57372 A6 2.04228 0.00001 0.00000 0.00247 0.00247 2.04474 A7 1.91832 -0.00002 0.00000 -0.00132 -0.00132 1.91700 A8 1.72177 -0.00001 0.00000 -0.00274 -0.00274 1.71902 A9 2.11017 0.00000 0.00000 0.00004 0.00005 2.11022 A10 2.10576 -0.00001 0.00000 -0.00010 -0.00010 2.10566 A11 1.91732 0.00003 0.00000 0.00144 0.00144 1.91876 A12 1.72017 0.00002 0.00000 0.00299 0.00299 1.72316 A13 1.99322 0.00000 0.00000 0.00015 0.00015 1.99337 A14 1.56444 -0.00002 0.00000 -0.00021 -0.00021 1.56424 A15 1.28332 -0.00001 0.00000 -0.00181 -0.00181 1.28150 A16 1.57218 0.00000 0.00000 -0.00158 -0.00158 1.57060 A17 2.04309 0.00000 0.00000 -0.00186 -0.00186 2.04123 A18 2.06551 0.00000 0.00000 -0.00010 -0.00010 2.06541 A19 2.09689 0.00000 0.00000 -0.00002 -0.00002 2.09687 A20 2.10671 0.00000 0.00000 0.00017 0.00017 2.10688 A21 2.06557 -0.00001 0.00000 -0.00005 -0.00005 2.06553 A22 2.10667 0.00002 0.00000 0.00004 0.00004 2.10671 A23 2.09692 -0.00001 0.00000 -0.00001 0.00000 2.09691 A24 1.74393 0.00001 0.00000 0.00013 0.00013 1.74406 A25 1.78179 -0.00001 0.00000 -0.00165 -0.00165 1.78013 A26 2.11117 0.00000 0.00000 0.00006 0.00006 2.11123 A27 2.12510 0.00001 0.00000 -0.00037 -0.00037 2.12473 A28 1.97869 -0.00001 0.00000 -0.00016 -0.00016 1.97853 A29 1.74396 -0.00001 0.00000 0.00005 0.00005 1.74401 A30 1.78030 0.00004 0.00000 0.00190 0.00190 1.78220 A31 2.12517 -0.00001 0.00000 0.00015 0.00015 2.12532 A32 2.11127 -0.00001 0.00000 -0.00015 -0.00015 2.11112 A33 1.97855 0.00001 0.00000 0.00019 0.00019 1.97874 A34 1.42055 0.00000 0.00000 -0.00403 -0.00403 1.41652 D1 0.00130 0.00000 0.00000 -0.00401 -0.00401 -0.00271 D2 2.71568 -0.00002 0.00000 -0.00370 -0.00370 2.71198 D3 -1.77930 0.00000 0.00000 -0.00477 -0.00477 -1.78407 D4 -1.32291 0.00000 0.00000 -0.00363 -0.00363 -1.32655 D5 -2.71352 0.00000 0.00000 -0.00215 -0.00215 -2.71568 D6 0.00086 -0.00001 0.00000 -0.00184 -0.00184 -0.00099 D7 1.78905 0.00000 0.00000 -0.00291 -0.00291 1.78615 D8 2.24544 0.00000 0.00000 -0.00177 -0.00177 2.24367 D9 1.78175 0.00000 0.00000 -0.00400 -0.00400 1.77774 D10 -1.78706 -0.00001 0.00000 -0.00369 -0.00369 -1.79075 D11 0.00114 0.00000 0.00000 -0.00476 -0.00476 -0.00362 D12 0.45753 0.00000 0.00000 -0.00362 -0.00362 0.45391 D13 1.32479 0.00000 0.00000 -0.00284 -0.00284 1.32194 D14 -2.24402 -0.00002 0.00000 -0.00253 -0.00253 -2.24655 D15 -0.45582 0.00000 0.00000 -0.00360 -0.00359 -0.45942 D16 0.00057 0.00000 0.00000 -0.00246 -0.00246 -0.00189 D17 3.05358 0.00000 0.00000 0.00450 0.00450 3.05808 D18 -1.05039 0.00000 0.00000 0.00402 0.00402 -1.04638 D19 -1.23611 -0.00001 0.00000 0.00380 0.00380 -1.23231 D20 0.94310 -0.00001 0.00000 0.00332 0.00332 0.94641 D21 0.90800 -0.00001 0.00000 0.00414 0.00414 0.91214 D22 3.08721 -0.00001 0.00000 0.00366 0.00366 3.09087 D23 -0.87079 0.00001 0.00000 -0.00238 -0.00238 -0.87317 D24 -0.91014 0.00001 0.00000 0.00455 0.00455 -0.90559 D25 -3.08894 0.00001 0.00000 0.00401 0.00401 -3.08493 D26 -3.05587 0.00001 0.00000 0.00426 0.00426 -3.05161 D27 1.04852 0.00000 0.00000 0.00372 0.00372 1.05224 D28 1.23410 0.00000 0.00000 0.00410 0.00410 1.23820 D29 -0.94470 0.00000 0.00000 0.00355 0.00355 -0.94114 D30 -0.00062 0.00001 0.00000 0.00087 0.00087 0.00025 D31 2.96208 0.00001 0.00000 0.00079 0.00079 2.96287 D32 -2.96301 0.00000 0.00000 0.00059 0.00059 -2.96242 D33 -0.00031 0.00001 0.00000 0.00051 0.00051 0.00020 D34 -1.91753 -0.00002 0.00000 -0.00281 -0.00281 -1.92033 D35 2.73956 0.00000 0.00000 0.00012 0.00012 2.73968 D36 0.01211 0.00002 0.00000 -0.00048 -0.00048 0.01163 D37 1.04165 -0.00002 0.00000 -0.00253 -0.00253 1.03912 D38 -0.58445 0.00000 0.00000 0.00039 0.00039 -0.58405 D39 2.97129 0.00002 0.00000 -0.00020 -0.00020 2.97109 D40 -1.04019 -0.00001 0.00000 -0.00212 -0.00212 -1.04231 D41 -2.97160 0.00000 0.00000 -0.00019 -0.00019 -2.97179 D42 0.58419 0.00000 0.00000 0.00120 0.00120 0.58539 D43 1.91930 -0.00001 0.00000 -0.00220 -0.00220 1.91711 D44 -0.01211 0.00000 0.00000 -0.00027 -0.00027 -0.01238 D45 -2.73950 0.00000 0.00000 0.00112 0.00112 -2.73838 D46 -2.14165 0.00000 0.00000 -0.00277 -0.00277 -2.14442 D47 1.38538 -0.00001 0.00000 -0.00153 -0.00153 1.38384 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007735 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-3.833786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052696 1.448361 0.021305 2 1 0 0.433077 1.879447 0.797668 3 1 0 1.082461 2.026152 -0.894673 4 6 0 1.340070 0.096911 0.010831 5 1 0 0.953861 -0.559765 0.780205 6 1 0 1.598569 -0.405506 -0.913451 7 6 0 4.000174 0.648817 -0.065809 8 1 0 4.668063 0.270372 -0.839183 9 6 0 3.705010 2.028684 -0.052107 10 1 0 4.156252 2.661877 -0.815508 11 6 0 2.710837 2.528472 0.763832 12 6 0 3.300805 -0.229405 0.736086 13 1 0 2.373788 3.552058 0.667558 14 1 0 2.498277 2.094904 1.736158 15 1 0 2.931975 0.060285 1.715019 16 1 0 3.411296 -1.299204 0.618364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082822 0.000000 3 H 1.083395 1.818582 0.000000 4 C 1.381705 2.149229 2.146689 0.000000 5 H 2.149015 2.494250 3.083622 1.082736 0.000000 6 H 2.146758 3.083393 2.485897 1.083301 1.818768 7 C 3.055239 3.870947 3.331233 2.717835 3.384735 8 H 3.898586 4.817002 3.992791 3.439207 4.136041 9 C 2.716051 3.383776 2.754575 3.054284 3.868027 10 H 3.435831 4.132380 3.139841 3.897790 4.814622 11 C 2.113627 2.368664 2.377934 2.891107 3.553089 12 C 2.894789 3.560186 3.559209 2.115883 2.370492 13 H 2.566801 2.565329 2.537021 3.665775 4.351548 14 H 2.334190 2.278648 2.988400 2.882737 3.216572 15 H 2.885673 3.224187 3.754441 2.332330 2.274044 16 H 3.669957 4.359560 4.332522 2.570644 2.571371 6 7 8 9 10 6 H 0.000000 7 C 2.756411 0.000000 8 H 3.143902 1.089680 0.000000 9 C 3.332310 1.411149 2.153745 0.000000 10 H 3.995019 2.153791 2.445772 1.089648 0.000000 11 C 3.557899 2.425654 3.391077 1.379829 2.145073 12 C 2.376887 1.379647 2.144910 2.425613 3.390980 13 H 4.331613 3.407604 4.278250 2.147263 2.483764 14 H 3.752593 2.755712 3.830048 2.158352 3.095374 15 H 2.983922 2.158418 3.095494 2.755887 3.830235 16 H 2.535968 2.147011 2.483440 3.407438 4.277979 11 12 13 14 15 11 C 0.000000 12 C 2.820412 0.000000 13 H 1.081942 3.894036 0.000000 14 H 1.085625 2.654546 1.811270 0.000000 15 H 2.654356 1.085480 3.687984 2.080437 0.000000 16 H 3.893958 1.081913 4.961207 3.688229 1.811245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462903 0.677341 -0.254979 2 1 0 -1.996886 1.229944 0.507908 3 1 0 -1.303947 1.229454 -1.173483 4 6 0 -1.449985 -0.704302 -0.252867 5 1 0 -1.971529 -1.264171 0.513199 6 1 0 -1.281649 -1.256340 -1.169632 7 6 0 1.267629 -0.692966 -0.285556 8 1 0 1.859334 -1.203549 -1.044893 9 6 0 1.252679 0.718104 -0.284737 10 1 0 1.833179 1.242084 -1.043550 11 6 0 0.364704 1.412852 0.510720 12 6 0 0.394627 -1.407400 0.508722 13 1 0 0.239619 2.482108 0.402822 14 1 0 0.054407 1.038924 1.481532 15 1 0 0.074976 -1.041410 1.479361 16 1 0 0.291989 -2.478821 0.398915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993057 3.8660060 2.4556488 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 144.0465064688 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000265 -0.000032 -0.007282 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860728440 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054148 0.000065107 0.000038408 2 1 0.000033577 -0.000017634 0.000030136 3 1 0.000009908 0.000005664 0.000010790 4 6 -0.000032650 -0.000099604 -0.000058817 5 1 0.000004037 -0.000010580 0.000011918 6 1 0.000015253 -0.000014373 -0.000002319 7 6 0.000007700 0.000088152 -0.000059726 8 1 -0.000003371 0.000002303 -0.000006346 9 6 0.000036720 -0.000033358 0.000000686 10 1 -0.000002777 -0.000002943 -0.000004931 11 6 -0.000030051 0.000034281 -0.000002777 12 6 -0.000034147 -0.000016939 0.000046685 13 1 0.000030467 0.000011920 0.000003478 14 1 -0.000062019 -0.000015907 -0.000043132 15 1 0.000000743 -0.000000400 0.000037099 16 1 -0.000027539 0.000004311 -0.000001152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099604 RMS 0.000033934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087609 RMS 0.000017880 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07962 0.00101 0.00630 0.00683 0.00878 Eigenvalues --- 0.01097 0.01345 0.01505 0.01632 0.01864 Eigenvalues --- 0.02077 0.02416 0.02618 0.02679 0.02985 Eigenvalues --- 0.03453 0.03853 0.04406 0.04805 0.05356 Eigenvalues --- 0.05823 0.06148 0.06538 0.07969 0.09246 Eigenvalues --- 0.10751 0.10991 0.12076 0.21809 0.22766 Eigenvalues --- 0.24975 0.26133 0.26416 0.27097 0.27244 Eigenvalues --- 0.27366 0.27681 0.27964 0.39727 0.61642 Eigenvalues --- 0.63166 0.69531 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 -0.57400 -0.49339 -0.22716 -0.19707 0.18404 A34 D45 D2 D5 R12 1 -0.16618 0.15770 -0.15008 0.14249 -0.13515 RFO step: Lambda0=1.615941512D-08 Lambda=-1.11055543D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171916 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04624 0.00001 0.00000 -0.00005 -0.00005 2.04619 R2 2.04732 -0.00001 0.00000 -0.00012 -0.00012 2.04720 R3 2.61104 0.00007 0.00000 0.00010 0.00010 2.61115 R4 3.99418 0.00000 0.00000 0.00206 0.00206 3.99623 R5 4.41098 -0.00003 0.00000 -0.00253 -0.00253 4.40845 R6 4.30602 -0.00004 0.00000 -0.00608 -0.00607 4.29995 R7 2.04608 0.00001 0.00000 0.00010 0.00010 2.04618 R8 2.04714 0.00001 0.00000 0.00006 0.00006 2.04720 R9 3.99844 -0.00004 0.00000 -0.00212 -0.00212 3.99632 R10 4.40746 0.00002 0.00000 0.00096 0.00096 4.40842 R11 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R12 2.66669 -0.00004 0.00000 -0.00009 -0.00009 2.66660 R13 2.60716 0.00009 0.00000 0.00022 0.00022 2.60738 R14 2.05914 0.00000 0.00000 0.00004 0.00004 2.05917 R15 2.60750 0.00001 0.00000 -0.00009 -0.00009 2.60741 R16 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04453 R17 2.05153 0.00001 0.00000 -0.00012 -0.00012 2.05141 R18 2.05126 0.00002 0.00000 0.00014 0.00014 2.05140 R19 2.04452 -0.00001 0.00000 0.00001 0.00001 2.04453 A1 1.99280 0.00001 0.00000 0.00047 0.00047 1.99327 A2 2.11046 -0.00002 0.00000 -0.00032 -0.00032 2.11014 A3 1.56438 0.00000 0.00000 -0.00034 -0.00034 1.56405 A4 2.10542 0.00001 0.00000 0.00031 0.00031 2.10573 A5 1.57372 -0.00002 0.00000 -0.00169 -0.00169 1.57203 A6 2.04474 -0.00002 0.00000 -0.00184 -0.00184 2.04290 A7 1.91700 0.00003 0.00000 0.00086 0.00086 1.91786 A8 1.71902 0.00002 0.00000 0.00212 0.00212 1.72114 A9 2.11022 0.00000 0.00000 -0.00006 -0.00005 2.11017 A10 2.10566 0.00001 0.00000 0.00004 0.00004 2.10570 A11 1.91876 -0.00004 0.00000 -0.00084 -0.00084 1.91792 A12 1.72316 -0.00003 0.00000 -0.00209 -0.00209 1.72107 A13 1.99337 -0.00001 0.00000 -0.00010 -0.00010 1.99327 A14 1.56424 0.00001 0.00000 -0.00031 -0.00031 1.56393 A15 1.28150 0.00000 0.00000 0.00086 0.00086 1.28237 A16 1.57060 0.00001 0.00000 0.00149 0.00150 1.57209 A17 2.04123 0.00001 0.00000 0.00176 0.00176 2.04299 A18 2.06541 -0.00001 0.00000 0.00005 0.00005 2.06546 A19 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A20 2.10688 0.00001 0.00000 -0.00005 -0.00005 2.10683 A21 2.06553 0.00000 0.00000 -0.00006 -0.00006 2.06547 A22 2.10671 -0.00001 0.00000 0.00012 0.00012 2.10683 A23 2.09691 0.00001 0.00000 -0.00005 -0.00005 2.09686 A24 1.74406 -0.00001 0.00000 -0.00004 -0.00004 1.74402 A25 1.78013 0.00002 0.00000 0.00119 0.00119 1.78132 A26 2.11123 -0.00001 0.00000 -0.00008 -0.00008 2.11115 A27 2.12473 0.00000 0.00000 0.00044 0.00044 2.12517 A28 1.97853 0.00001 0.00000 0.00008 0.00008 1.97862 A29 1.74401 0.00000 0.00000 -0.00006 -0.00006 1.74395 A30 1.78220 -0.00003 0.00000 -0.00080 -0.00080 1.78140 A31 2.12532 0.00001 0.00000 -0.00012 -0.00012 2.12520 A32 2.11112 0.00001 0.00000 0.00001 0.00001 2.11113 A33 1.97874 -0.00002 0.00000 -0.00012 -0.00012 1.97862 A34 1.41652 0.00001 0.00000 0.00341 0.00341 1.41993 D1 -0.00271 -0.00001 0.00000 0.00281 0.00281 0.00010 D2 2.71198 0.00001 0.00000 0.00246 0.00246 2.71444 D3 -1.78407 0.00000 0.00000 0.00380 0.00380 -1.78027 D4 -1.32655 0.00000 0.00000 0.00301 0.00301 -1.32353 D5 -2.71568 -0.00001 0.00000 0.00142 0.00142 -2.71426 D6 -0.00099 0.00001 0.00000 0.00108 0.00108 0.00009 D7 1.78615 0.00000 0.00000 0.00242 0.00242 1.78857 D8 2.24367 0.00001 0.00000 0.00163 0.00163 2.24530 D9 1.77774 0.00000 0.00000 0.00281 0.00281 1.78056 D10 -1.79075 0.00001 0.00000 0.00247 0.00247 -1.78828 D11 -0.00362 0.00001 0.00000 0.00381 0.00381 0.00019 D12 0.45391 0.00001 0.00000 0.00302 0.00302 0.45692 D13 1.32194 -0.00001 0.00000 0.00182 0.00182 1.32376 D14 -2.24655 0.00001 0.00000 0.00148 0.00148 -2.24507 D15 -0.45942 0.00000 0.00000 0.00282 0.00282 -0.45660 D16 -0.00189 0.00001 0.00000 0.00203 0.00203 0.00013 D17 3.05808 -0.00001 0.00000 -0.00374 -0.00374 3.05434 D18 -1.04638 -0.00001 0.00000 -0.00342 -0.00342 -1.04980 D19 -1.23231 0.00000 0.00000 -0.00326 -0.00326 -1.23558 D20 0.94641 0.00000 0.00000 -0.00294 -0.00294 0.94347 D21 0.91214 0.00001 0.00000 -0.00345 -0.00345 0.90870 D22 3.09087 0.00000 0.00000 -0.00312 -0.00312 3.08775 D23 -0.87317 0.00000 0.00000 0.00213 0.00213 -0.87104 D24 -0.90559 0.00000 0.00000 -0.00342 -0.00342 -0.90901 D25 -3.08493 0.00000 0.00000 -0.00312 -0.00312 -3.08805 D26 -3.05161 0.00000 0.00000 -0.00304 -0.00304 -3.05465 D27 1.05224 0.00000 0.00000 -0.00274 -0.00274 1.04950 D28 1.23820 0.00001 0.00000 -0.00293 -0.00293 1.23527 D29 -0.94114 0.00001 0.00000 -0.00262 -0.00262 -0.94377 D30 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D31 2.96287 0.00000 0.00000 -0.00018 -0.00018 2.96269 D32 -2.96242 -0.00001 0.00000 -0.00018 -0.00018 -2.96260 D33 0.00020 -0.00001 0.00000 -0.00013 -0.00013 0.00007 D34 -1.92033 0.00003 0.00000 0.00162 0.00162 -1.91872 D35 2.73968 0.00000 0.00000 -0.00011 -0.00011 2.73957 D36 0.01163 -0.00001 0.00000 0.00058 0.00058 0.01222 D37 1.03912 0.00003 0.00000 0.00157 0.00157 1.04069 D38 -0.58405 0.00000 0.00000 -0.00016 -0.00016 -0.58421 D39 2.97109 0.00000 0.00000 0.00053 0.00053 2.97162 D40 -1.04231 0.00001 0.00000 0.00154 0.00154 -1.04077 D41 -2.97179 -0.00001 0.00000 0.00013 0.00013 -2.97166 D42 0.58539 -0.00001 0.00000 -0.00116 -0.00116 0.58423 D43 1.91711 0.00001 0.00000 0.00159 0.00159 1.91870 D44 -0.01238 -0.00001 0.00000 0.00018 0.00018 -0.01220 D45 -2.73838 -0.00001 0.00000 -0.00111 -0.00111 -2.73949 D46 -2.14442 0.00002 0.00000 0.00227 0.00227 -2.14215 D47 1.38384 0.00002 0.00000 0.00112 0.00112 1.38496 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006276 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-5.471977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052486 1.447421 0.022512 2 1 0 0.434290 1.876671 0.800989 3 1 0 1.081027 2.027066 -0.892259 4 6 0 1.340694 0.096115 0.009445 5 1 0 0.954422 -0.562344 0.777337 6 1 0 1.599699 -0.404383 -0.915771 7 6 0 3.999711 0.648733 -0.065550 8 1 0 4.667316 0.269493 -0.838764 9 6 0 3.705428 2.028747 -0.052422 10 1 0 4.157250 2.661328 -0.816014 11 6 0 2.711523 2.529613 0.763106 12 6 0 3.299686 -0.228741 0.736791 13 1 0 2.375209 3.553354 0.666157 14 1 0 2.497461 2.096332 1.735160 15 1 0 2.931181 0.061723 1.715699 16 1 0 3.409828 -1.298671 0.619880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149077 2.493971 3.083606 1.082790 0.000000 6 H 2.146857 3.083610 2.486266 1.083332 1.818777 7 C 3.054799 3.869231 3.331962 2.716870 3.383926 8 H 3.898244 4.815633 3.994170 3.437431 4.133924 9 C 2.716921 3.384048 2.755506 3.054646 3.869146 10 H 3.437478 4.134103 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556376 12 C 2.893029 3.556314 3.558780 2.114760 2.369219 13 H 2.568820 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275425 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141706 1.089669 0.000000 9 C 3.331605 1.411104 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089667 0.000000 11 C 3.558528 2.425656 3.391055 1.379782 2.145015 12 C 2.377345 1.379764 2.145000 2.425641 3.391035 13 H 4.332159 3.407525 4.278117 2.147153 2.483588 14 H 3.753264 2.755877 3.830235 2.158518 3.095578 15 H 2.985756 2.158515 3.095580 2.755883 3.830243 16 H 2.536641 2.147128 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081921 3.894084 0.000000 14 H 1.085562 2.654481 1.811250 0.000000 15 H 2.654461 1.085553 3.688107 2.080415 0.000000 16 H 3.894086 1.081920 4.961323 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456816 0.690268 -0.253945 2 1 0 -1.984577 1.246016 0.510947 3 1 0 -1.293428 1.242716 -1.171396 4 6 0 -1.456125 -0.691492 -0.254097 5 1 0 -1.983394 -1.247954 0.510606 6 1 0 -1.292099 -1.243550 -1.171667 7 6 0 1.260535 -0.705022 -0.285077 8 1 0 1.846944 -1.222089 -1.044119 9 6 0 1.259881 0.706081 -0.285138 10 1 0 1.845794 1.223634 -1.044228 11 6 0 0.379008 1.410403 0.509718 12 6 0 0.380271 -1.410084 0.509764 13 1 0 0.264844 2.480767 0.400909 14 1 0 0.063741 1.040250 1.480304 15 1 0 0.064558 -1.040165 1.480286 16 1 0 0.267089 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991455 3.8662004 2.4556848 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 144.0471314291 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000181 0.000022 0.004734 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860181789 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007953 -0.000004262 0.000001825 2 1 -0.000000941 -0.000000786 -0.000001302 3 1 -0.000002563 -0.000000518 0.000000777 4 6 -0.000001895 0.000003706 -0.000002975 5 1 -0.000002608 -0.000000209 0.000001360 6 1 -0.000001877 -0.000002478 0.000000819 7 6 0.000000371 -0.000001287 -0.000002034 8 1 -0.000000025 0.000000056 -0.000000187 9 6 -0.000008514 0.000011705 0.000012556 10 1 -0.000001059 -0.000000229 -0.000000641 11 6 0.000012245 -0.000004818 -0.000007236 12 6 0.000002824 0.000000081 -0.000000912 13 1 0.000000900 -0.000000870 -0.000001523 14 1 -0.000002178 0.000000398 -0.000001728 15 1 -0.000001179 -0.000000189 0.000002484 16 1 -0.000001453 -0.000000301 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012556 RMS 0.000004013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015405 RMS 0.000001981 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07950 0.00129 0.00602 0.00714 0.00861 Eigenvalues --- 0.01101 0.01338 0.01496 0.01642 0.01867 Eigenvalues --- 0.02076 0.02436 0.02654 0.02684 0.02986 Eigenvalues --- 0.03520 0.03855 0.04405 0.04793 0.05363 Eigenvalues --- 0.05833 0.06158 0.06543 0.07977 0.09254 Eigenvalues --- 0.10749 0.10992 0.12083 0.21811 0.22766 Eigenvalues --- 0.24976 0.26133 0.26416 0.27098 0.27244 Eigenvalues --- 0.27366 0.27680 0.27962 0.39705 0.61623 Eigenvalues --- 0.63161 0.69518 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 D42 1 -0.57229 -0.49569 -0.22633 -0.19655 0.18443 A34 D45 D2 D5 R12 1 -0.16675 0.15785 -0.15056 0.14129 -0.13544 RFO step: Lambda0=1.667410168D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015978 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R4 3.99623 0.00000 0.00000 0.00004 0.00004 3.99628 R5 4.40845 0.00000 0.00000 -0.00009 -0.00009 4.40836 R6 4.29995 0.00000 0.00000 -0.00012 -0.00012 4.29983 R7 2.04618 0.00000 0.00000 0.00002 0.00002 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 3.99632 0.00000 0.00000 -0.00007 -0.00007 3.99624 R10 4.40842 0.00000 0.00000 -0.00011 -0.00011 4.40832 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66660 0.00000 0.00000 0.00000 0.00000 2.66660 R13 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R18 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99327 0.00000 0.00000 -0.00001 -0.00001 1.99325 A2 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A3 1.56405 0.00000 0.00000 -0.00009 -0.00009 1.56395 A4 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A5 1.57203 0.00000 0.00000 0.00006 0.00006 1.57209 A6 2.04290 0.00000 0.00000 0.00009 0.00009 2.04299 A7 1.91786 0.00000 0.00000 0.00007 0.00007 1.91793 A8 1.72114 0.00000 0.00000 -0.00003 -0.00003 1.72111 A9 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11012 A10 2.10570 0.00000 0.00000 0.00005 0.00005 2.10575 A11 1.91792 0.00000 0.00000 -0.00005 -0.00005 1.91787 A12 1.72107 0.00000 0.00000 0.00009 0.00009 1.72116 A13 1.99327 0.00000 0.00000 -0.00003 -0.00003 1.99324 A14 1.56393 0.00000 0.00000 0.00012 0.00012 1.56405 A15 1.28237 0.00000 0.00000 -0.00002 -0.00002 1.28234 A16 1.57209 0.00000 0.00000 -0.00002 -0.00002 1.57208 A17 2.04299 0.00000 0.00000 -0.00005 -0.00005 2.04295 A18 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A19 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A20 2.10683 0.00000 0.00000 0.00002 0.00002 2.10685 A21 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A23 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A24 1.74402 0.00000 0.00000 -0.00005 -0.00005 1.74397 A25 1.78132 0.00000 0.00000 0.00008 0.00008 1.78140 A26 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A27 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A28 1.97862 0.00000 0.00000 0.00000 0.00000 1.97861 A29 1.74395 0.00000 0.00000 0.00010 0.00010 1.74405 A30 1.78140 0.00000 0.00000 -0.00007 -0.00007 1.78133 A31 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A32 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11112 A33 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A34 1.41993 0.00000 0.00000 -0.00001 -0.00001 1.41992 D1 0.00010 0.00000 0.00000 -0.00017 -0.00017 -0.00007 D2 2.71444 0.00000 0.00000 -0.00024 -0.00024 2.71421 D3 -1.78027 0.00000 0.00000 -0.00027 -0.00027 -1.78054 D4 -1.32353 0.00000 0.00000 -0.00019 -0.00019 -1.32373 D5 -2.71426 0.00000 0.00000 -0.00011 -0.00011 -2.71437 D6 0.00009 0.00000 0.00000 -0.00018 -0.00018 -0.00009 D7 1.78857 0.00000 0.00000 -0.00022 -0.00022 1.78835 D8 2.24530 0.00000 0.00000 -0.00014 -0.00014 2.24516 D9 1.78056 0.00000 0.00000 -0.00024 -0.00024 1.78032 D10 -1.78828 0.00000 0.00000 -0.00031 -0.00031 -1.78859 D11 0.00019 0.00000 0.00000 -0.00034 -0.00034 -0.00015 D12 0.45692 0.00000 0.00000 -0.00026 -0.00026 0.45666 D13 1.32376 0.00000 0.00000 -0.00021 -0.00021 1.32356 D14 -2.24507 0.00000 0.00000 -0.00028 -0.00028 -2.24535 D15 -0.45660 0.00000 0.00000 -0.00031 -0.00031 -0.45691 D16 0.00013 0.00000 0.00000 -0.00023 -0.00023 -0.00010 D17 3.05434 0.00000 0.00000 0.00021 0.00021 3.05455 D18 -1.04980 0.00000 0.00000 0.00020 0.00020 -1.04959 D19 -1.23558 0.00000 0.00000 0.00020 0.00020 -1.23538 D20 0.94347 0.00000 0.00000 0.00019 0.00019 0.94366 D21 0.90870 0.00000 0.00000 0.00024 0.00024 0.90894 D22 3.08775 0.00000 0.00000 0.00024 0.00024 3.08798 D23 -0.87104 0.00000 0.00000 -0.00021 -0.00021 -0.87124 D24 -0.90901 0.00000 0.00000 0.00033 0.00033 -0.90869 D25 -3.08805 0.00000 0.00000 0.00033 0.00033 -3.08772 D26 -3.05465 0.00000 0.00000 0.00033 0.00033 -3.05432 D27 1.04950 0.00000 0.00000 0.00033 0.00033 1.04983 D28 1.23527 0.00000 0.00000 0.00036 0.00036 1.23563 D29 -0.94377 0.00000 0.00000 0.00036 0.00036 -0.94341 D30 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D31 2.96269 0.00000 0.00000 -0.00007 -0.00007 2.96262 D32 -2.96260 0.00000 0.00000 -0.00004 -0.00004 -2.96264 D33 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D34 -1.91872 0.00000 0.00000 -0.00002 -0.00002 -1.91873 D35 2.73957 0.00000 0.00000 -0.00005 -0.00005 2.73952 D36 0.01222 0.00000 0.00000 -0.00004 -0.00004 0.01218 D37 1.04069 0.00000 0.00000 0.00000 0.00000 1.04068 D38 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D39 2.97162 0.00000 0.00000 -0.00003 -0.00003 2.97159 D40 -1.04077 0.00000 0.00000 0.00009 0.00009 -1.04068 D41 -2.97166 0.00000 0.00000 0.00003 0.00003 -2.97163 D42 0.58423 0.00000 0.00000 -0.00002 -0.00002 0.58421 D43 1.91870 0.00000 0.00000 0.00004 0.00004 1.91874 D44 -0.01220 0.00000 0.00000 -0.00002 -0.00002 -0.01221 D45 -2.73949 0.00000 0.00000 -0.00007 -0.00007 -2.73956 D46 -2.14215 0.00000 0.00000 0.00003 0.00003 -2.14212 D47 1.38496 0.00000 0.00000 -0.00002 -0.00002 1.38494 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.921508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3329 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,12) 2.1148 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R13 R(7,12) 1.3798 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9021 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6495 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0709 -DE/DX = 0.0 ! ! A6 A(3,1,14) 117.0496 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8854 -DE/DX = 0.0 ! ! A8 A(4,1,14) 98.6141 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9036 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6479 -DE/DX = 0.0 ! ! A11 A(1,4,12) 109.8886 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.61 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2057 -DE/DX = 0.0 ! ! A14 A(5,4,12) 89.6066 -DE/DX = 0.0 ! ! A15 A(5,4,15) 73.4743 -DE/DX = 0.0 ! ! A16 A(6,4,12) 90.0744 -DE/DX = 0.0 ! ! A17 A(6,4,15) 117.0549 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3422 -DE/DX = 0.0 ! ! A19 A(8,7,12) 120.1412 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7125 -DE/DX = 0.0 ! ! A21 A(7,9,10) 118.3427 -DE/DX = 0.0 ! ! A22 A(7,9,11) 120.7124 -DE/DX = 0.0 ! ! A23 A(10,9,11) 120.1412 -DE/DX = 0.0 ! ! A24 A(1,11,9) 99.925 -DE/DX = 0.0 ! ! A25 A(1,11,13) 102.0624 -DE/DX = 0.0 ! ! A26 A(9,11,13) 120.9598 -DE/DX = 0.0 ! ! A27 A(9,11,14) 121.7633 -DE/DX = 0.0 ! ! A28 A(13,11,14) 113.3664 -DE/DX = 0.0 ! ! A29 A(4,12,7) 99.9209 -DE/DX = 0.0 ! ! A30 A(4,12,16) 102.0667 -DE/DX = 0.0 ! ! A31 A(7,12,15) 121.7652 -DE/DX = 0.0 ! ! A32 A(7,12,16) 120.9591 -DE/DX = 0.0 ! ! A33 A(15,12,16) 113.3663 -DE/DX = 0.0 ! ! A34 A(2,14,11) 81.3561 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.5262 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -102.0017 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) -75.8329 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D7 D(3,1,4,12) 102.4773 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) 128.6461 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 102.0184 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -102.461 -DE/DX = 0.0 ! ! D11 D(11,1,4,12) 0.0111 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) 26.1799 -DE/DX = 0.0 ! ! D13 D(14,1,4,5) 75.8461 -DE/DX = 0.0 ! ! D14 D(14,1,4,6) -128.6333 -DE/DX = 0.0 ! ! D15 D(14,1,4,12) -26.1612 -DE/DX = 0.0 ! ! D16 D(14,1,4,15) 0.0076 -DE/DX = 0.0 ! ! D17 D(2,1,11,9) 175.0008 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -60.1488 -DE/DX = 0.0 ! ! D19 D(3,1,11,9) -70.7933 -DE/DX = 0.0 ! ! D20 D(3,1,11,13) 54.057 -DE/DX = 0.0 ! ! D21 D(4,1,11,9) 52.0644 -DE/DX = 0.0 ! ! D22 D(4,1,11,13) 176.9148 -DE/DX = 0.0 ! ! D23 D(11,2,14,1) -49.9067 -DE/DX = 0.0 ! ! D24 D(1,4,12,7) -52.0826 -DE/DX = 0.0 ! ! D25 D(1,4,12,16) -176.9322 -DE/DX = 0.0 ! ! D26 D(5,4,12,7) -175.0185 -DE/DX = 0.0 ! ! D27 D(5,4,12,16) 60.1319 -DE/DX = 0.0 ! ! D28 D(6,4,12,7) 70.7757 -DE/DX = 0.0 ! ! D29 D(6,4,12,16) -54.0739 -DE/DX = 0.0 ! ! D30 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D31 D(8,7,9,11) 169.7495 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -169.7444 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 0.0041 -DE/DX = 0.0 ! ! D34 D(8,7,12,4) -109.9345 -DE/DX = 0.0 ! ! D35 D(8,7,12,15) 156.9658 -DE/DX = 0.0 ! ! D36 D(8,7,12,16) 0.6999 -DE/DX = 0.0 ! ! D37 D(9,7,12,4) 59.6269 -DE/DX = 0.0 ! ! D38 D(9,7,12,15) -33.4728 -DE/DX = 0.0 ! ! D39 D(9,7,12,16) 170.2613 -DE/DX = 0.0 ! ! D40 D(7,9,11,1) -59.6315 -DE/DX = 0.0 ! ! D41 D(7,9,11,13) -170.2637 -DE/DX = 0.0 ! ! D42 D(7,9,11,14) 33.4739 -DE/DX = 0.0 ! ! D43 D(10,9,11,1) 109.9333 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -0.6989 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -156.9613 -DE/DX = 0.0 ! ! D46 D(9,11,14,2) -122.736 -DE/DX = 0.0 ! ! D47 D(13,11,14,2) 79.3524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052486 1.447421 0.022512 2 1 0 0.434290 1.876671 0.800989 3 1 0 1.081027 2.027066 -0.892259 4 6 0 1.340694 0.096115 0.009445 5 1 0 0.954422 -0.562344 0.777337 6 1 0 1.599699 -0.404383 -0.915771 7 6 0 3.999711 0.648733 -0.065550 8 1 0 4.667316 0.269493 -0.838764 9 6 0 3.705428 2.028747 -0.052422 10 1 0 4.157250 2.661328 -0.816014 11 6 0 2.711523 2.529613 0.763106 12 6 0 3.299686 -0.228741 0.736791 13 1 0 2.375209 3.553354 0.666157 14 1 0 2.497461 2.096332 1.735160 15 1 0 2.931181 0.061723 1.715699 16 1 0 3.409828 -1.298671 0.619880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149077 2.493971 3.083606 1.082790 0.000000 6 H 2.146857 3.083610 2.486266 1.083332 1.818777 7 C 3.054799 3.869231 3.331962 2.716870 3.383926 8 H 3.898244 4.815633 3.994170 3.437431 4.133924 9 C 2.716921 3.384048 2.755506 3.054646 3.869146 10 H 3.437478 4.134103 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556376 12 C 2.893029 3.556314 3.558780 2.114760 2.369219 13 H 2.568820 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275425 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141706 1.089669 0.000000 9 C 3.331605 1.411104 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089667 0.000000 11 C 3.558528 2.425656 3.391055 1.379782 2.145015 12 C 2.377345 1.379764 2.145000 2.425641 3.391035 13 H 4.332159 3.407525 4.278117 2.147153 2.483588 14 H 3.753264 2.755877 3.830235 2.158518 3.095578 15 H 2.985756 2.158515 3.095580 2.755883 3.830243 16 H 2.536641 2.147128 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081921 3.894084 0.000000 14 H 1.085562 2.654481 1.811250 0.000000 15 H 2.654461 1.085553 3.688107 2.080415 0.000000 16 H 3.894086 1.081920 4.961323 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456816 0.690268 -0.253945 2 1 0 -1.984577 1.246016 0.510947 3 1 0 -1.293428 1.242716 -1.171396 4 6 0 -1.456125 -0.691492 -0.254097 5 1 0 -1.983394 -1.247954 0.510606 6 1 0 -1.292099 -1.243550 -1.171667 7 6 0 1.260535 -0.705022 -0.285077 8 1 0 1.846944 -1.222089 -1.044119 9 6 0 1.259881 0.706081 -0.285138 10 1 0 1.845794 1.223634 -1.044228 11 6 0 0.379008 1.410403 0.509718 12 6 0 0.380271 -1.410084 0.509764 13 1 0 0.264844 2.480767 0.400909 14 1 0 0.063741 1.040250 1.480304 15 1 0 0.064558 -1.040165 1.480286 16 1 0 0.267089 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991455 3.8662004 2.4556848 ********************************************************************** 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 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 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 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153919 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471314291D+02 E-N=-2.461442555885D+02 KE=-2.102706367849D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|FP1615|20-Feb-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,1.0524857688,1.4474205456,0.0225124304|H, 0.4342904118,1.876671202,0.8009893271|H,1.081026645,2.0270661008,-0.89 22588291|C,1.3406943015,0.0961153455,0.0094453123|H,0.9544215607,-0.56 2343779,0.7773374633|H,1.5996985626,-0.4043834059,-0.915771311|C,3.999 711386,0.6487330842,-0.0655501138|H,4.6673163104,0.269493482,-0.838764 4011|C,3.7054284469,2.0287469917,-0.05242192|H,4.1572498291,2.66132821 18,-0.8160135017|C,2.7115234666,2.5296131578,0.7631057144|C,3.29968553 92,-0.2287409679,0.7367906347|H,2.3752094285,3.553354378,0.6661573505| H,2.497460905,2.0963322595,1.7351596946|H,2.9311812133,0.0617232062,1. 7156989341|H,3.4098282246,-1.2986712523,0.6198802152||Version=EM64W-G0 9RevD.01|State=1-A|HF=0.1128602|RMSD=9.224e-009|RMSF=4.013e-006|Dipole =-0.2034563,-0.0439701,0.0615295|PG=C01 [X(C6H10)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:43:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0524857688,1.4474205456,0.0225124304 H,0,0.4342904118,1.876671202,0.8009893271 H,0,1.081026645,2.0270661008,-0.8922588291 C,0,1.3406943015,0.0961153455,0.0094453123 H,0,0.9544215607,-0.562343779,0.7773374633 H,0,1.5996985626,-0.4043834059,-0.915771311 C,0,3.999711386,0.6487330842,-0.0655501138 H,0,4.6673163104,0.269493482,-0.8387644011 C,0,3.7054284469,2.0287469917,-0.05242192 H,0,4.1572498291,2.6613282118,-0.8160135017 C,0,2.7115234666,2.5296131578,0.7631057144 C,0,3.2996855392,-0.2287409679,0.7367906347 H,0,2.3752094285,3.553354378,0.6661573505 H,0,2.497460905,2.0963322595,1.7351596946 H,0,2.9311812133,0.0617232062,1.7156989341 H,0,3.4098282246,-1.2986712523,0.6198802152 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3329 calculate D2E/DX2 analytically ! ! R6 R(2,14) 2.2754 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.1148 calculate D2E/DX2 analytically ! ! R10 R(4,15) 2.3328 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.4111 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2057 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9021 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.6132 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6495 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 90.0709 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 117.0496 calculate D2E/DX2 analytically ! ! A7 A(4,1,11) 109.8854 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 98.6141 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 120.9036 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.6479 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 109.8886 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 98.61 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 114.2057 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 89.6066 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 73.4743 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 90.0744 calculate D2E/DX2 analytically ! ! A17 A(6,4,15) 117.0549 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 118.3422 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 120.1412 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 120.7125 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 118.3427 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 120.7124 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 120.1412 calculate D2E/DX2 analytically ! ! A24 A(1,11,9) 99.925 calculate D2E/DX2 analytically ! ! A25 A(1,11,13) 102.0624 calculate D2E/DX2 analytically ! ! A26 A(9,11,13) 120.9598 calculate D2E/DX2 analytically ! ! A27 A(9,11,14) 121.7633 calculate D2E/DX2 analytically ! ! A28 A(13,11,14) 113.3664 calculate D2E/DX2 analytically ! ! A29 A(4,12,7) 99.9209 calculate D2E/DX2 analytically ! ! A30 A(4,12,16) 102.0667 calculate D2E/DX2 analytically ! ! A31 A(7,12,15) 121.7652 calculate D2E/DX2 analytically ! ! A32 A(7,12,16) 120.9591 calculate D2E/DX2 analytically ! ! A33 A(15,12,16) 113.3663 calculate D2E/DX2 analytically ! ! A34 A(2,14,11) 81.3561 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0056 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 155.5262 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -102.0017 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,15) -75.8329 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -155.5154 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0052 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,12) 102.4773 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,15) 128.6461 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,5) 102.0184 calculate D2E/DX2 analytically ! ! D10 D(11,1,4,6) -102.461 calculate D2E/DX2 analytically ! ! D11 D(11,1,4,12) 0.0111 calculate D2E/DX2 analytically ! ! D12 D(11,1,4,15) 26.1799 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,5) 75.8461 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,6) -128.6333 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,12) -26.1612 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,15) 0.0076 calculate D2E/DX2 analytically ! ! D17 D(2,1,11,9) 175.0008 calculate D2E/DX2 analytically ! ! D18 D(2,1,11,13) -60.1488 calculate D2E/DX2 analytically ! ! D19 D(3,1,11,9) -70.7933 calculate D2E/DX2 analytically ! ! D20 D(3,1,11,13) 54.057 calculate D2E/DX2 analytically ! ! D21 D(4,1,11,9) 52.0644 calculate D2E/DX2 analytically ! ! D22 D(4,1,11,13) 176.9148 calculate D2E/DX2 analytically ! ! D23 D(11,2,14,1) -49.9067 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,7) -52.0826 calculate D2E/DX2 analytically ! ! D25 D(1,4,12,16) -176.9322 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,7) -175.0185 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,16) 60.1319 calculate D2E/DX2 analytically ! ! D28 D(6,4,12,7) 70.7757 calculate D2E/DX2 analytically ! ! D29 D(6,4,12,16) -54.0739 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,10) 0.0009 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,11) 169.7495 calculate D2E/DX2 analytically ! ! D32 D(12,7,9,10) -169.7444 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,11) 0.0041 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,4) -109.9345 calculate D2E/DX2 analytically ! ! D35 D(8,7,12,15) 156.9658 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,16) 0.6999 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,4) 59.6269 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,15) -33.4728 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,16) 170.2613 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,1) -59.6315 calculate D2E/DX2 analytically ! ! D41 D(7,9,11,13) -170.2637 calculate D2E/DX2 analytically ! ! D42 D(7,9,11,14) 33.4739 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,1) 109.9333 calculate D2E/DX2 analytically ! ! D44 D(10,9,11,13) -0.6989 calculate D2E/DX2 analytically ! ! D45 D(10,9,11,14) -156.9613 calculate D2E/DX2 analytically ! ! D46 D(9,11,14,2) -122.736 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,2) 79.3524 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052486 1.447421 0.022512 2 1 0 0.434290 1.876671 0.800989 3 1 0 1.081027 2.027066 -0.892259 4 6 0 1.340694 0.096115 0.009445 5 1 0 0.954422 -0.562344 0.777337 6 1 0 1.599699 -0.404383 -0.915771 7 6 0 3.999711 0.648733 -0.065550 8 1 0 4.667316 0.269493 -0.838764 9 6 0 3.705428 2.028747 -0.052422 10 1 0 4.157250 2.661328 -0.816014 11 6 0 2.711523 2.529613 0.763106 12 6 0 3.299686 -0.228741 0.736791 13 1 0 2.375209 3.553354 0.666157 14 1 0 2.497461 2.096332 1.735160 15 1 0 2.931181 0.061723 1.715699 16 1 0 3.409828 -1.298671 0.619880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082796 0.000000 3 H 1.083333 1.818784 0.000000 4 C 1.381760 2.149067 2.146874 0.000000 5 H 2.149077 2.493971 3.083606 1.082790 0.000000 6 H 2.146857 3.083610 2.486266 1.083332 1.818777 7 C 3.054799 3.869231 3.331962 2.716870 3.383926 8 H 3.898244 4.815633 3.994170 3.437431 4.133924 9 C 2.716921 3.384048 2.755506 3.054646 3.869146 10 H 3.437478 4.134103 3.141855 3.898036 4.815489 11 C 2.114716 2.369295 2.377247 2.892938 3.556376 12 C 2.893029 3.556314 3.558780 2.114760 2.369219 13 H 2.568820 2.568387 2.536361 3.667969 4.355453 14 H 2.332852 2.275434 2.985701 2.883933 3.219775 15 H 2.883840 3.219502 3.753277 2.332838 2.275425 16 H 3.668096 4.355390 4.332483 2.568925 2.568267 6 7 8 9 10 6 H 0.000000 7 C 2.755357 0.000000 8 H 3.141706 1.089669 0.000000 9 C 3.331605 1.411104 2.153726 0.000000 10 H 3.993696 2.153730 2.445723 1.089667 0.000000 11 C 3.558528 2.425656 3.391055 1.379782 2.145015 12 C 2.377345 1.379764 2.145000 2.425641 3.391035 13 H 4.332159 3.407525 4.278117 2.147153 2.483588 14 H 3.753264 2.755877 3.830235 2.158518 3.095578 15 H 2.985756 2.158515 3.095580 2.755883 3.830243 16 H 2.536641 2.147128 2.483558 3.407504 4.278087 11 12 13 14 15 11 C 0.000000 12 C 2.820487 0.000000 13 H 1.081921 3.894084 0.000000 14 H 1.085562 2.654481 1.811250 0.000000 15 H 2.654461 1.085553 3.688107 2.080415 0.000000 16 H 3.894086 1.081920 4.961323 3.688131 1.811241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456816 0.690268 -0.253945 2 1 0 -1.984577 1.246016 0.510947 3 1 0 -1.293428 1.242716 -1.171396 4 6 0 -1.456125 -0.691492 -0.254097 5 1 0 -1.983394 -1.247954 0.510606 6 1 0 -1.292099 -1.243550 -1.171667 7 6 0 1.260535 -0.705022 -0.285077 8 1 0 1.846944 -1.222089 -1.044119 9 6 0 1.259881 0.706081 -0.285138 10 1 0 1.845794 1.223634 -1.044228 11 6 0 0.379008 1.410403 0.509718 12 6 0 0.380271 -1.410084 0.509764 13 1 0 0.264844 2.480767 0.400909 14 1 0 0.063741 1.040250 1.480304 15 1 0 0.064558 -1.040165 1.480286 16 1 0 0.267089 -2.480556 0.401004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991455 3.8662004 2.4556848 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 144.0471314291 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_TS.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=895124. 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) = 0.112860181788 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.02D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 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 4.280336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862551 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280320 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.153893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862495 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268452 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.850794 0.000000 16 H 0.000000 0.000000 0.000000 0.865339 Mulliken charges: 1 1 C -0.280336 2 H 0.137449 3 H 0.143859 4 C -0.280320 5 H 0.137451 6 H 0.143856 7 C -0.153893 8 H 0.137503 9 C -0.153919 10 H 0.137505 11 C -0.268431 12 C -0.268452 13 H 0.134659 14 H 0.149203 15 H 0.149206 16 H 0.134661 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000973 4 C 0.000987 7 C -0.016391 9 C -0.016414 11 C 0.015431 12 C 0.015414 APT charges: 1 1 C -0.303783 2 H 0.150700 3 H 0.135712 4 C -0.303741 5 H 0.150703 6 H 0.135693 7 C -0.194342 8 H 0.154273 9 C -0.194407 10 H 0.154276 11 C -0.219705 12 C -0.219760 13 H 0.154927 14 H 0.122221 15 H 0.122227 16 H 0.154930 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017371 4 C -0.017345 7 C -0.040069 9 C -0.040131 11 C 0.057443 12 C 0.057397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5315 Y= -0.0002 Z= 0.1478 Tot= 0.5517 N-N= 1.440471314291D+02 E-N=-2.461442555839D+02 KE=-2.102706367936D+01 Exact polarizability: 62.760 -0.003 67.156 -6.715 -0.003 33.560 Approx polarizability: 52.477 -0.005 60.150 -7.643 -0.003 24.973 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 --- -948.6971 -2.3540 -1.0196 -0.1650 -0.0062 2.8239 Low frequencies --- 4.3098 145.0766 200.5237 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136937 4.9021034 3.6311748 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 -- -948.6971 145.0766 200.5237 Red. masses -- 6.8317 2.0454 4.7267 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7368 0.5779 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 3 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 6 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 7 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 8 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 9 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 10 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 11 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 12 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 13 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 14 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 15 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3350 355.0834 406.8714 Red. masses -- 2.6566 2.7483 2.0295 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 2 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 3 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 5 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 6 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 8 1 0.33 0.04 0.21 -0.19 0.11 -0.10 0.39 -0.01 0.36 9 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 10 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 11 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 12 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 13 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 14 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4566 592.4258 662.0171 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5575 3.2332 5.9959 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 0.08 -0.29 3 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 4 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 6 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 7 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 8 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 0.03 0.00 0.01 9 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 10 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 11 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 12 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 13 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 14 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 15 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9412 796.7807 863.1640 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7692 0.0022 9.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 3 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 4 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 5 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 6 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 7 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 8 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 9 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 10 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 11 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 12 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 13 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 14 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 15 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9683 924.2023 927.0384 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9058 26.7744 0.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 0.05 2 1 -0.21 -0.03 -0.10 0.07 -0.02 0.05 -0.45 -0.02 -0.25 3 1 -0.24 0.01 -0.07 0.10 0.02 0.03 0.46 0.02 0.13 4 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 -0.05 5 1 -0.21 0.03 -0.10 0.07 0.02 0.05 0.45 -0.02 0.25 6 1 -0.24 -0.01 -0.07 0.09 -0.02 0.03 -0.46 0.02 -0.13 7 6 -0.01 0.04 -0.04 -0.04 -0.02 -0.04 -0.01 0.00 0.01 8 1 0.20 -0.06 0.19 0.34 -0.02 0.27 0.00 -0.02 0.03 9 6 -0.01 -0.04 -0.04 -0.04 0.02 -0.04 0.01 0.00 -0.01 10 1 0.20 0.06 0.19 0.34 0.02 0.27 0.00 -0.02 -0.03 11 6 0.03 -0.01 0.05 0.01 0.04 0.01 0.00 0.00 0.00 12 6 0.03 0.01 0.05 0.01 -0.04 0.01 0.00 0.00 0.00 13 1 0.32 0.02 -0.06 -0.45 -0.03 -0.03 0.01 0.00 -0.02 14 1 0.27 0.26 0.21 0.27 -0.11 0.05 -0.04 0.01 -0.02 15 1 0.27 -0.26 0.21 0.27 0.11 0.05 0.04 0.01 0.02 16 1 0.32 -0.02 -0.06 -0.45 0.03 -0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.6926 973.5329 1035.6135 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0762 0.7638 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 0.28 0.05 0.16 3 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 4 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 6 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 7 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 8 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 9 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 10 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 11 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 12 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 13 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 14 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8446 1092.2927 1092.6711 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1490 111.4268 2.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 2 1 0.13 0.02 0.08 -0.30 -0.07 -0.16 -0.27 -0.09 -0.14 3 1 0.20 0.04 0.05 -0.36 -0.08 -0.11 -0.35 -0.01 -0.07 4 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.09 0.01 -0.02 5 1 -0.13 0.02 -0.08 -0.31 0.08 -0.16 0.26 -0.09 0.13 6 1 -0.20 0.04 -0.05 -0.37 0.08 -0.11 0.34 -0.01 0.07 7 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.02 0.00 8 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 9 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.02 0.00 10 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 11 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 12 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.04 13 1 -0.39 0.05 0.28 -0.25 -0.04 -0.15 -0.33 -0.03 -0.10 14 1 0.15 -0.31 -0.10 -0.32 -0.05 -0.11 -0.33 -0.14 -0.15 15 1 -0.15 -0.31 0.10 -0.34 0.05 -0.11 0.32 -0.13 0.15 16 1 0.39 0.05 -0.28 -0.26 0.04 -0.15 0.32 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4210 1176.4467 1247.8476 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2344 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 3 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 6 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 8 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 9 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 10 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 11 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 12 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 13 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 14 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 15 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 16 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0817 1306.1347 1324.1649 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1905 0.3239 23.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 3 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.28 6 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 7 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 9 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 15 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2366 1388.7081 1443.9746 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6695 15.5363 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 2 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 3 1 0.00 0.02 0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 4 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 5 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 6 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 7 6 0.02 0.03 -0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 8 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 9 6 -0.02 0.03 0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 10 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 11 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 12 6 0.03 0.02 -0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 13 1 0.26 0.01 -0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 14 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 15 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 16 1 -0.26 0.00 0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 31 32 33 A A A Frequencies -- 1605.8896 1609.7054 2704.6776 Red. masses -- 8.9513 7.0482 1.0872 Frc consts -- 13.6009 10.7602 4.6858 IR Inten -- 1.6010 0.1673 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.01 0.01 0.02 0.00 -0.05 2 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 3 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 4 6 0.01 -0.39 0.00 -0.01 0.01 -0.01 -0.02 0.00 0.05 5 1 -0.11 0.00 0.18 0.06 -0.03 0.02 0.24 0.27 -0.33 6 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 7 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 8 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 9 6 -0.14 0.35 0.13 -0.25 0.21 0.23 0.00 0.00 0.00 10 1 0.01 0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 0.03 11 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 12 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 -0.01 -0.01 13 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 14 1 0.11 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 -0.05 0.05 0.14 16 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 34 35 36 A A A Frequencies -- 2708.7059 2711.7461 2735.8033 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4461 10.0171 86.9580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 3 1 0.00 -0.02 0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 -0.03 -0.03 0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 6 1 0.00 0.02 0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 7 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 8 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 9 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 1 -0.09 -0.08 0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 11 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 12 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 13 1 -0.05 0.36 -0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 14 1 0.18 0.16 -0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 15 1 0.18 -0.16 -0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 0.05 0.37 0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0800 2758.4339 2762.5917 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8933 90.7758 28.1661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 3 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 6 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 7 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 11 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 12 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 13 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 14 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 15 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 16 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7511 2771.6699 2774.1347 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0758 24.7734 140.9098 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 2 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 3 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 4 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 6 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 7 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 9 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 11 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 12 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 13 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 14 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 410.24813 466.79971 734.92381 X 0.99964 -0.00020 -0.02685 Y 0.00020 1.00000 -0.00001 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86620 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09351 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.73 288.51 391.83 510.89 585.40 (Kelvin) 672.56 852.37 952.49 1025.76 1146.39 1241.90 1291.97 1329.72 1333.80 1373.59 1400.70 1490.01 1507.61 1571.56 1572.11 1629.30 1692.64 1795.37 1867.65 1879.23 1905.18 1911.03 1998.04 2077.55 2310.51 2316.00 3891.42 3897.22 3901.59 3936.21 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 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 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129055D-45 -45.889224 -105.663842 Total V=0 0.356995D+14 13.552663 31.206159 Vib (Bot) 0.328793D-58 -58.483077 -134.662261 Vib (Bot) 1 0.139962D+01 0.146011 0.336203 Vib (Bot) 2 0.994174D+00 -0.002538 -0.005843 Vib (Bot) 3 0.708799D+00 -0.149477 -0.344183 Vib (Bot) 4 0.517873D+00 -0.285777 -0.658026 Vib (Bot) 5 0.435851D+00 -0.360662 -0.830454 Vib (Bot) 6 0.361606D+00 -0.441764 -1.017200 Vib (Bot) 7 0.254009D+00 -0.595150 -1.370384 Vib (V=0) 0.909513D+01 0.958809 2.207739 Vib (V=0) 1 0.198625D+01 0.298034 0.686250 Vib (V=0) 2 0.161283D+01 0.207587 0.477988 Vib (V=0) 3 0.136741D+01 0.135898 0.312917 Vib (V=0) 4 0.121986D+01 0.086308 0.198732 Vib (V=0) 5 0.116330D+01 0.065692 0.151260 Vib (V=0) 6 0.111706D+01 0.048075 0.110697 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007954 -0.000004257 0.000001826 2 1 -0.000000942 -0.000000786 -0.000001303 3 1 -0.000002563 -0.000000518 0.000000777 4 6 -0.000001890 0.000003703 -0.000002974 5 1 -0.000002608 -0.000000209 0.000001360 6 1 -0.000001877 -0.000002477 0.000000819 7 6 0.000000372 -0.000001281 -0.000002035 8 1 -0.000000025 0.000000056 -0.000000186 9 6 -0.000008512 0.000011701 0.000012554 10 1 -0.000001059 -0.000000229 -0.000000641 11 6 0.000012240 -0.000004819 -0.000007236 12 6 0.000002819 0.000000080 -0.000000911 13 1 0.000000900 -0.000000870 -0.000001523 14 1 -0.000002178 0.000000398 -0.000001728 15 1 -0.000001179 -0.000000189 0.000002484 16 1 -0.000001453 -0.000000301 -0.000001282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012554 RMS 0.000004011 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015402 RMS 0.000001981 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 --- -0.09073 0.00167 0.00612 0.00756 0.01017 Eigenvalues --- 0.01227 0.01520 0.01646 0.01867 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02885 0.03174 Eigenvalues --- 0.03907 0.04340 0.04542 0.04730 0.05584 Eigenvalues --- 0.06034 0.06111 0.06928 0.08344 0.09933 Eigenvalues --- 0.10827 0.10936 0.12413 0.21566 0.22361 Eigenvalues --- 0.24866 0.26005 0.26487 0.26989 0.27080 Eigenvalues --- 0.27204 0.27700 0.27824 0.39974 0.54353 Eigenvalues --- 0.55794 0.63921 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D35 A34 1 -0.57061 -0.51313 -0.21233 -0.19373 -0.17082 D42 R12 R3 D45 R5 1 0.16623 -0.15523 0.15262 0.14906 -0.13927 Angle between quadratic step and forces= 75.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009467 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R2 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R3 2.61115 0.00000 0.00000 -0.00001 -0.00001 2.61114 R4 3.99623 0.00000 0.00000 0.00003 0.00003 3.99626 R5 4.40845 0.00000 0.00000 -0.00007 -0.00007 4.40839 R6 4.29995 0.00000 0.00000 -0.00008 -0.00008 4.29987 R7 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 3.99632 0.00000 0.00000 -0.00006 -0.00006 3.99626 R10 4.40842 0.00000 0.00000 -0.00004 -0.00004 4.40839 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 2.66660 0.00000 0.00000 0.00001 0.00001 2.66661 R13 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R14 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R15 2.60741 -0.00002 0.00000 -0.00003 -0.00003 2.60738 R16 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R17 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R18 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 A1 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A2 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A3 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A4 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A5 1.57203 0.00000 0.00000 0.00005 0.00005 1.57209 A6 2.04290 0.00000 0.00000 0.00006 0.00006 2.04296 A7 1.91786 0.00000 0.00000 0.00004 0.00004 1.91790 A8 1.72114 0.00000 0.00000 -0.00001 -0.00001 1.72113 A9 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A10 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A11 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A12 1.72107 0.00000 0.00000 0.00006 0.00006 1.72113 A13 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 A14 1.56393 0.00000 0.00000 0.00008 0.00008 1.56401 A15 1.28237 0.00000 0.00000 -0.00001 -0.00001 1.28235 A16 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A17 2.04299 0.00000 0.00000 -0.00003 -0.00003 2.04296 A18 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A19 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A20 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A21 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A22 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A23 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A24 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A25 1.78132 0.00000 0.00000 0.00002 0.00002 1.78134 A26 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A27 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A28 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A29 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A30 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A31 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A32 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A33 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A34 1.41993 0.00000 0.00000 0.00001 0.00001 1.41994 D1 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D2 2.71444 0.00000 0.00000 -0.00016 -0.00016 2.71429 D3 -1.78027 0.00000 0.00000 -0.00016 -0.00016 -1.78043 D4 -1.32353 0.00000 0.00000 -0.00012 -0.00012 -1.32365 D5 -2.71426 0.00000 0.00000 -0.00003 -0.00003 -2.71429 D6 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D7 1.78857 0.00000 0.00000 -0.00010 -0.00010 1.78847 D8 2.24530 0.00000 0.00000 -0.00005 -0.00005 2.24525 D9 1.78056 0.00000 0.00000 -0.00013 -0.00013 1.78043 D10 -1.78828 0.00000 0.00000 -0.00019 -0.00019 -1.78847 D11 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D12 0.45692 0.00000 0.00000 -0.00015 -0.00015 0.45678 D13 1.32376 0.00000 0.00000 -0.00011 -0.00011 1.32365 D14 -2.24507 0.00000 0.00000 -0.00017 -0.00017 -2.24525 D15 -0.45660 0.00000 0.00000 -0.00018 -0.00018 -0.45678 D16 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D17 3.05434 0.00000 0.00000 0.00010 0.00010 3.05445 D18 -1.04980 0.00000 0.00000 0.00009 0.00009 -1.04971 D19 -1.23558 0.00000 0.00000 0.00008 0.00008 -1.23549 D20 0.94347 0.00000 0.00000 0.00007 0.00007 0.94354 D21 0.90870 0.00000 0.00000 0.00013 0.00013 0.90882 D22 3.08775 0.00000 0.00000 0.00011 0.00011 3.08785 D23 -0.87104 0.00000 0.00000 -0.00009 -0.00009 -0.87113 D24 -0.90901 0.00000 0.00000 0.00019 0.00019 -0.90882 D25 -3.08805 0.00000 0.00000 0.00020 0.00020 -3.08785 D26 -3.05465 0.00000 0.00000 0.00020 0.00020 -3.05445 D27 1.04950 0.00000 0.00000 0.00021 0.00021 1.04971 D28 1.23527 0.00000 0.00000 0.00022 0.00022 1.23549 D29 -0.94377 0.00000 0.00000 0.00023 0.00023 -0.94354 D30 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D31 2.96269 0.00000 0.00000 -0.00007 -0.00007 2.96261 D32 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D33 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D34 -1.91872 0.00000 0.00000 0.00000 0.00000 -1.91871 D35 2.73957 0.00000 0.00000 -0.00004 -0.00004 2.73953 D36 0.01222 0.00000 0.00000 -0.00003 -0.00003 0.01219 D37 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D38 -0.58421 0.00000 0.00000 -0.00004 -0.00004 -0.58425 D39 2.97162 0.00000 0.00000 -0.00003 -0.00003 2.97159 D40 -1.04077 0.00000 0.00000 0.00008 0.00008 -1.04069 D41 -2.97166 0.00000 0.00000 0.00007 0.00007 -2.97159 D42 0.58423 0.00000 0.00000 0.00002 0.00002 0.58425 D43 1.91870 0.00000 0.00000 0.00002 0.00002 1.91871 D44 -0.01220 0.00000 0.00000 0.00001 0.00001 -0.01219 D45 -2.73949 0.00000 0.00000 -0.00004 -0.00004 -2.73953 D46 -2.14215 0.00000 0.00000 0.00001 0.00001 -2.14214 D47 1.38496 0.00000 0.00000 -0.00003 -0.00003 1.38493 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000347 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.107892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3329 -DE/DX = 0.0 ! ! R6 R(2,14) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,12) 2.1148 -DE/DX = 0.0 ! ! R10 R(4,15) 2.3328 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.4111 -DE/DX = 0.0 ! ! R13 R(7,12) 1.3798 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3798 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0856 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2057 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9021 -DE/DX = 0.0 ! ! A3 A(2,1,11) 89.6132 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6495 -DE/DX = 0.0 ! ! A5 A(3,1,11) 90.0709 -DE/DX = 0.0 ! ! A6 A(3,1,14) 117.0496 -DE/DX = 0.0 ! ! A7 A(4,1,11) 109.8854 -DE/DX = 0.0 ! ! A8 A(4,1,14) 98.6141 -DE/DX = 0.0 ! ! A9 A(1,4,5) 120.9036 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.6479 -DE/DX = 0.0 ! ! A11 A(1,4,12) 109.8886 -DE/DX = 0.0 ! ! A12 A(1,4,15) 98.61 -DE/DX = 0.0 ! ! A13 A(5,4,6) 114.2057 -DE/DX = 0.0 ! ! A14 A(5,4,12) 89.6066 -DE/DX = 0.0 ! ! A15 A(5,4,15) 73.4743 -DE/DX = 0.0 ! ! A16 A(6,4,12) 90.0744 -DE/DX = 0.0 ! ! A17 A(6,4,15) 117.0549 -DE/DX = 0.0 ! ! A18 A(8,7,9) 118.3422 -DE/DX = 0.0 ! ! A19 A(8,7,12) 120.1412 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7125 -DE/DX = 0.0 ! ! A21 A(7,9,10) 118.3427 -DE/DX = 0.0 ! ! A22 A(7,9,11) 120.7124 -DE/DX = 0.0 ! ! A23 A(10,9,11) 120.1412 -DE/DX = 0.0 ! ! A24 A(1,11,9) 99.925 -DE/DX = 0.0 ! ! A25 A(1,11,13) 102.0624 -DE/DX = 0.0 ! ! A26 A(9,11,13) 120.9598 -DE/DX = 0.0 ! ! A27 A(9,11,14) 121.7633 -DE/DX = 0.0 ! ! A28 A(13,11,14) 113.3664 -DE/DX = 0.0 ! ! A29 A(4,12,7) 99.9209 -DE/DX = 0.0 ! ! A30 A(4,12,16) 102.0667 -DE/DX = 0.0 ! ! A31 A(7,12,15) 121.7652 -DE/DX = 0.0 ! ! A32 A(7,12,16) 120.9591 -DE/DX = 0.0 ! ! A33 A(15,12,16) 113.3663 -DE/DX = 0.0 ! ! A34 A(2,14,11) 81.3561 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 155.5262 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -102.0017 -DE/DX = 0.0 ! ! D4 D(2,1,4,15) -75.8329 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -155.5154 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 0.0052 -DE/DX = 0.0 ! ! D7 D(3,1,4,12) 102.4773 -DE/DX = 0.0 ! ! D8 D(3,1,4,15) 128.6461 -DE/DX = 0.0 ! ! D9 D(11,1,4,5) 102.0184 -DE/DX = 0.0 ! ! D10 D(11,1,4,6) -102.461 -DE/DX = 0.0 ! ! D11 D(11,1,4,12) 0.0111 -DE/DX = 0.0 ! ! D12 D(11,1,4,15) 26.1799 -DE/DX = 0.0 ! ! D13 D(14,1,4,5) 75.8461 -DE/DX = 0.0 ! ! D14 D(14,1,4,6) -128.6333 -DE/DX = 0.0 ! ! D15 D(14,1,4,12) -26.1612 -DE/DX = 0.0 ! ! D16 D(14,1,4,15) 0.0076 -DE/DX = 0.0 ! ! D17 D(2,1,11,9) 175.0008 -DE/DX = 0.0 ! ! D18 D(2,1,11,13) -60.1488 -DE/DX = 0.0 ! ! D19 D(3,1,11,9) -70.7933 -DE/DX = 0.0 ! ! D20 D(3,1,11,13) 54.057 -DE/DX = 0.0 ! ! D21 D(4,1,11,9) 52.0644 -DE/DX = 0.0 ! ! D22 D(4,1,11,13) 176.9148 -DE/DX = 0.0 ! ! D23 D(11,2,14,1) -49.9067 -DE/DX = 0.0 ! ! D24 D(1,4,12,7) -52.0826 -DE/DX = 0.0 ! ! D25 D(1,4,12,16) -176.9322 -DE/DX = 0.0 ! ! D26 D(5,4,12,7) -175.0185 -DE/DX = 0.0 ! ! D27 D(5,4,12,16) 60.1319 -DE/DX = 0.0 ! ! D28 D(6,4,12,7) 70.7757 -DE/DX = 0.0 ! ! D29 D(6,4,12,16) -54.0739 -DE/DX = 0.0 ! ! D30 D(8,7,9,10) 0.0009 -DE/DX = 0.0 ! ! D31 D(8,7,9,11) 169.7495 -DE/DX = 0.0 ! ! D32 D(12,7,9,10) -169.7444 -DE/DX = 0.0 ! ! D33 D(12,7,9,11) 0.0041 -DE/DX = 0.0 ! ! D34 D(8,7,12,4) -109.9345 -DE/DX = 0.0 ! ! D35 D(8,7,12,15) 156.9658 -DE/DX = 0.0 ! ! D36 D(8,7,12,16) 0.6999 -DE/DX = 0.0 ! ! D37 D(9,7,12,4) 59.6269 -DE/DX = 0.0 ! ! D38 D(9,7,12,15) -33.4728 -DE/DX = 0.0 ! ! D39 D(9,7,12,16) 170.2613 -DE/DX = 0.0 ! ! D40 D(7,9,11,1) -59.6315 -DE/DX = 0.0 ! ! D41 D(7,9,11,13) -170.2637 -DE/DX = 0.0 ! ! D42 D(7,9,11,14) 33.4739 -DE/DX = 0.0 ! ! D43 D(10,9,11,1) 109.9333 -DE/DX = 0.0 ! ! D44 D(10,9,11,13) -0.6989 -DE/DX = 0.0 ! ! D45 D(10,9,11,14) -156.9613 -DE/DX = 0.0 ! ! D46 D(9,11,14,2) -122.736 -DE/DX = 0.0 ! ! D47 D(13,11,14,2) 79.3524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|FP1615|20-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.0524857688,1.4474205456,0.0225124304|H,0.4342 904118,1.876671202,0.8009893271|H,1.081026645,2.0270661008,-0.89225882 91|C,1.3406943015,0.0961153455,0.0094453123|H,0.9544215607,-0.56234377 9,0.7773374633|H,1.5996985626,-0.4043834059,-0.915771311|C,3.999711386 ,0.6487330842,-0.0655501138|H,4.6673163104,0.269493482,-0.8387644011|C ,3.7054284469,2.0287469917,-0.05242192|H,4.1572498291,2.6613282118,-0. 8160135017|C,2.7115234666,2.5296131578,0.7631057144|C,3.2996855392,-0. 2287409679,0.7367906347|H,2.3752094285,3.553354378,0.6661573505|H,2.49 7460905,2.0963322595,1.7351596946|H,2.9311812133,0.0617232062,1.715698 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:43:08 2018.