Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 27-Oct-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cet114\Transition States\Excercise 1 TS optimisation.c hk 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; --------------------------- Excercise 1 TS optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.45769 1.40557 0.51201 H 0.07875 1.0355 1.45925 H 0.38251 2.48015 0.41107 C 1.28171 0.66851 -0.28832 H 1.87741 1.14818 -1.06488 C 1.22615 -0.75951 -0.28755 C 0.3462 -1.42906 0.51351 H 0.19038 -2.49549 0.41516 H 0.00346 -1.03115 1.46358 H 1.78204 -1.28507 -1.06378 C -1.4517 0.73331 -0.25611 H -1.91692 1.32005 0.52573 H -1.23275 1.28972 -1.1591 C -1.49886 -0.6316 -0.25341 H -1.32272 -1.20461 -1.15584 H -2.00932 -1.18064 0.52805 Add virtual bond connecting atoms C11 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C7 Dist= 4.07D+00. Add virtual bond connecting atoms H16 and H9 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3648 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1651 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2215 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4291 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3654 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0822 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.1514 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.2246 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3657 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3188 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.5793 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.0215 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.5752 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.357 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.0167 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 84.4461 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.6699 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.0539 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.4765 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.022 calculate D2E/DX2 analytically ! ! A12 A(4,6,10) 117.4946 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 120.6706 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 121.5123 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 122.4935 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.3111 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.2828 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 102.086 calculate D2E/DX2 analytically ! ! A19 A(9,7,14) 84.5684 calculate D2E/DX2 analytically ! ! A20 A(7,9,16) 83.8567 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 87.3905 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 87.5924 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.8804 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2412 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.6948 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.4724 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 81.2583 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 109.9712 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 87.7912 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 87.6552 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.4206 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.6284 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1781 calculate D2E/DX2 analytically ! ! A34 A(9,16,14) 80.9618 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 77.9672 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -119.8342 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,12) -22.9372 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -161.6921 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 28.8075 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.9325 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -170.4329 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 109.6687 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -59.8317 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 52.8261 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 167.2374 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -70.0476 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -59.7872 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 54.6242 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 177.3391 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 174.9375 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -70.6512 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 52.0638 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 51.6561 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.041 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,10) 169.7838 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -169.7833 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,10) -0.0406 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) 170.6232 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,9) -29.2944 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,14) 60.1728 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) 1.2054 calculate D2E/DX2 analytically ! ! D28 D(10,6,7,9) 161.2878 calculate D2E/DX2 analytically ! ! D29 D(10,6,7,14) -109.245 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,16) 120.5941 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,16) -77.8378 calculate D2E/DX2 analytically ! ! D32 D(14,7,9,16) 23.0014 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,11) -52.1772 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,15) 70.5792 calculate D2E/DX2 analytically ! ! D35 D(6,7,14,16) -175.1027 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,11) -177.4011 calculate D2E/DX2 analytically ! ! D37 D(8,7,14,15) -54.6447 calculate D2E/DX2 analytically ! ! D38 D(8,7,14,16) 59.6734 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,11) 69.9122 calculate D2E/DX2 analytically ! ! D40 D(9,7,14,15) -167.3314 calculate D2E/DX2 analytically ! ! D41 D(9,7,14,16) -53.0133 calculate D2E/DX2 analytically ! ! D42 D(7,9,16,14) -51.4918 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,2) -23.0601 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,2) -109.2391 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) 88.775 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,7) 0.0371 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) -99.9802 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) 99.9813 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,7) -99.5408 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 160.4419 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.4034 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,7) 99.7656 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -0.2518 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -160.2902 calculate D2E/DX2 analytically ! ! D55 D(7,14,16,9) 23.1359 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,9) -88.9653 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,9) 109.6579 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 0.457691 1.405571 0.512008 2 1 0 0.078747 1.035498 1.459253 3 1 0 0.382505 2.480150 0.411065 4 6 0 1.281707 0.668505 -0.288319 5 1 0 1.877408 1.148181 -1.064882 6 6 0 1.226151 -0.759505 -0.287553 7 6 0 0.346203 -1.429055 0.513513 8 1 0 0.190377 -2.495494 0.415155 9 1 0 0.003457 -1.031153 1.463584 10 1 0 1.782038 -1.285070 -1.063776 11 6 0 -1.451700 0.733312 -0.256114 12 1 0 -1.916916 1.320054 0.525728 13 1 0 -1.232754 1.289724 -1.159102 14 6 0 -1.498856 -0.631601 -0.253408 15 1 0 -1.322720 -1.204605 -1.155841 16 1 0 -2.009319 -1.180643 0.528050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085277 0.000000 3 H 1.081925 1.810521 0.000000 4 C 1.364841 2.153092 2.140037 0.000000 5 H 2.137388 3.101473 2.487428 1.089954 0.000000 6 C 2.432567 2.754978 3.419820 1.429090 2.160473 7 C 2.836818 2.653296 3.910716 2.432665 3.387929 8 H 3.911412 3.683817 4.979354 3.420054 4.279363 9 H 2.655080 2.068027 3.685203 2.755345 3.828097 10 H 3.387704 3.827782 4.279104 2.160583 2.435120 11 C 2.165114 2.318635 2.619328 2.734365 3.450968 12 H 2.376186 2.221511 2.578043 3.364280 4.117824 13 H 2.379839 2.939464 2.547862 2.732525 3.114806 14 C 2.926433 2.863784 3.696490 3.069695 3.901958 15 H 3.572758 3.717645 4.352058 3.323278 3.972996 16 H 3.574199 3.184092 4.374461 3.862209 4.802864 6 7 8 9 10 6 C 0.000000 7 C 1.365398 0.000000 8 H 2.140160 1.082242 0.000000 9 H 2.152964 1.085558 1.810645 0.000000 10 H 1.089840 2.137801 2.487116 3.100866 0.000000 11 C 3.066003 2.915581 3.684048 2.861500 3.896568 12 H 3.855498 3.560823 4.360197 3.177354 4.795358 13 H 3.317401 3.561251 4.339523 3.713916 3.965807 14 C 2.728221 2.151359 2.602803 2.316171 3.442090 15 H 2.729246 2.371165 2.534538 2.941125 3.107165 16 H 3.363158 2.368629 2.565198 2.224598 4.113296 11 12 13 14 15 11 C 0.000000 12 H 1.082575 0.000000 13 H 1.083014 1.818694 0.000000 14 C 1.365730 2.142612 2.140697 0.000000 15 H 2.140483 3.091059 2.495953 1.083394 0.000000 16 H 2.142213 2.502405 3.090671 1.082911 1.818648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457692 -1.405571 0.512008 2 1 0 -0.078748 -1.035498 1.459253 3 1 0 -0.382507 -2.480150 0.411065 4 6 0 -1.281708 -0.668504 -0.288319 5 1 0 -1.877409 -1.148179 -1.064882 6 6 0 -1.226150 0.759506 -0.287553 7 6 0 -0.346202 1.429055 0.513513 8 1 0 -0.190375 2.495494 0.415155 9 1 0 -0.003456 1.031153 1.463584 10 1 0 -1.782037 1.285071 -1.063776 11 6 0 1.451699 -0.733313 -0.256114 12 1 0 1.916915 -1.320055 0.525728 13 1 0 1.232753 -1.289725 -1.159102 14 6 0 1.498856 0.631600 -0.253408 15 1 0 1.322721 1.204604 -1.155841 16 1 0 2.009320 1.180641 0.528050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3707372 3.8297617 2.4338762 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 143.9251736155 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) = 0.111484791244 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.85D-03 Max=2.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.11D-04 Max=5.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.00D-04 Max=8.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.62D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.71D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.78D-07 Max=4.91D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=2.05D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.03D-09 Max=1.72D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05932 -0.95547 -0.93088 -0.80535 -0.75231 Alpha occ. eigenvalues -- -0.65846 -0.62036 -0.58882 -0.53404 -0.51396 Alpha occ. eigenvalues -- -0.50509 -0.46110 -0.45848 -0.43967 -0.42886 Alpha occ. eigenvalues -- -0.33113 -0.32954 Alpha virt. eigenvalues -- 0.01669 0.03459 0.09538 0.18025 0.19487 Alpha virt. eigenvalues -- 0.21000 0.21346 0.21660 0.21937 0.22311 Alpha virt. eigenvalues -- 0.22870 0.23616 0.23688 0.23926 0.24564 Alpha virt. eigenvalues -- 0.24571 0.24916 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.276722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848540 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146427 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862826 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148934 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.274284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848712 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862651 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285803 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861791 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854935 0.000000 0.000000 0.000000 14 C 0.000000 4.284848 0.000000 0.000000 15 H 0.000000 0.000000 0.854976 0.000000 16 H 0.000000 0.000000 0.000000 0.861756 Mulliken charges: 1 1 C -0.276722 2 H 0.151460 3 H 0.136712 4 C -0.146427 5 H 0.137174 6 C -0.148934 7 C -0.274284 8 H 0.136494 9 H 0.151288 10 H 0.137349 11 C -0.285803 12 H 0.138209 13 H 0.145065 14 C -0.284848 15 H 0.145024 16 H 0.138244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011450 4 C -0.009253 6 C -0.011585 7 C 0.013498 11 C -0.002529 14 C -0.001580 APT charges: 1 1 C -0.276722 2 H 0.151460 3 H 0.136712 4 C -0.146427 5 H 0.137174 6 C -0.148934 7 C -0.274284 8 H 0.136494 9 H 0.151288 10 H 0.137349 11 C -0.285803 12 H 0.138209 13 H 0.145065 14 C -0.284848 15 H 0.145024 16 H 0.138244 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011450 4 C -0.009253 6 C -0.011585 7 C 0.013498 11 C -0.002529 14 C -0.001580 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4152 Y= -0.0052 Z= 0.1455 Tot= 0.4400 N-N= 1.439251736155D+02 E-N=-2.458521822392D+02 KE=-2.102947591852D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.338 0.394 58.432 10.831 -0.427 25.480 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 0.012519270 0.004351775 0.004992162 2 1 -0.000007810 0.000003575 -0.000000648 3 1 -0.000008515 0.000009203 0.000003174 4 6 -0.000018141 0.000048119 0.000020782 5 1 -0.000002227 -0.000006096 -0.000003778 6 6 -0.000014213 -0.000035304 0.000040918 7 6 0.012729863 -0.005507623 0.005283130 8 1 0.000029079 0.000002016 0.000009776 9 1 -0.000088951 0.000055873 -0.000052302 10 1 -0.000008656 0.000008158 -0.000017187 11 6 -0.012493788 -0.004417727 -0.004963718 12 1 -0.000000310 0.000005788 -0.000022392 13 1 0.000026867 0.000012484 -0.000008124 14 6 -0.012613727 0.005400199 -0.005243705 15 1 -0.000080097 0.000054207 -0.000060888 16 1 0.000031356 0.000015351 0.000022800 ------------------------------------------------------------------- Cartesian Forces: Max 0.012729863 RMS 0.004175670 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011013508 RMS 0.001695797 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 --- -0.04138 0.00167 0.00639 0.00727 0.00958 Eigenvalues --- 0.01197 0.01210 0.01692 0.01846 0.02002 Eigenvalues --- 0.02032 0.02446 0.02506 0.02533 0.02872 Eigenvalues --- 0.03178 0.03790 0.03821 0.04069 0.04096 Eigenvalues --- 0.04396 0.04957 0.05600 0.05617 0.08334 Eigenvalues --- 0.10719 0.10929 0.12323 0.22350 0.22428 Eigenvalues --- 0.24413 0.24701 0.26439 0.26914 0.26957 Eigenvalues --- 0.27235 0.27381 0.27735 0.39525 0.58323 Eigenvalues --- 0.58633 0.66896 Eigenvectors required to have negative eigenvalues: R12 R4 D50 D54 D25 1 -0.53167 -0.52752 -0.17314 0.17285 -0.16606 D5 D28 D4 D57 D44 1 0.16444 -0.14297 0.14152 0.13095 -0.12885 RFO step: Lambda0=5.064621378D-03 Lambda=-1.63590200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01953953 RMS(Int)= 0.00098727 Iteration 2 RMS(Cart)= 0.00073389 RMS(Int)= 0.00059369 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00059369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05088 0.00006 0.00000 0.00017 0.00048 2.05135 R2 2.04454 0.00001 0.00000 0.00044 0.00044 2.04499 R3 2.57918 0.00046 0.00000 0.02846 0.02859 2.60777 R4 4.09147 0.01062 0.00000 -0.12514 -0.12529 3.96619 R5 4.19805 0.00327 0.00000 0.09052 0.09050 4.28855 R6 2.05971 0.00000 0.00000 -0.00069 -0.00069 2.05902 R7 2.70059 0.00096 0.00000 -0.03688 -0.03663 2.66396 R8 2.58023 0.00044 0.00000 0.02827 0.02839 2.60862 R9 2.05950 0.00000 0.00000 -0.00063 -0.00063 2.05887 R10 2.04514 -0.00001 0.00000 0.00024 0.00024 2.04538 R11 2.05141 0.00003 0.00000 0.00007 0.00030 2.05171 R12 4.06548 0.01101 0.00000 -0.11164 -0.11179 3.95369 R13 4.20388 0.00338 0.00000 0.08744 0.08742 4.29130 R14 2.04577 -0.00029 0.00000 -0.00002 -0.00013 2.04564 R15 2.04660 0.00002 0.00000 0.00076 0.00076 2.04736 R16 2.58086 -0.00095 0.00000 0.03182 0.03156 2.61242 R17 2.04732 0.00001 0.00000 0.00053 0.00053 2.04784 R18 2.04641 -0.00028 0.00000 -0.00015 -0.00024 2.04617 A1 1.97779 -0.00009 0.00000 0.00041 -0.00038 1.97741 A2 2.13941 0.00022 0.00000 -0.01308 -0.01555 2.12386 A3 1.46645 -0.00187 0.00000 0.06593 0.06639 1.53284 A4 2.12189 0.00007 0.00000 -0.01206 -0.01247 2.10942 A5 1.78647 -0.00015 0.00000 -0.00713 -0.00725 1.77922 A6 1.72817 0.00124 0.00000 0.02079 0.02116 1.74933 A7 1.47386 0.00212 0.00000 -0.06137 -0.06092 1.41294 A8 2.10609 -0.00013 0.00000 -0.00933 -0.00919 2.09690 A9 2.11279 0.00027 0.00000 -0.00906 -0.00939 2.10340 A10 2.05035 -0.00010 0.00000 0.01697 0.01713 2.06748 A11 2.11223 0.00025 0.00000 -0.00888 -0.00921 2.10302 A12 2.05067 -0.00009 0.00000 0.01691 0.01707 2.06774 A13 2.10610 -0.00012 0.00000 -0.00936 -0.00920 2.09690 A14 2.12079 0.00005 0.00000 -0.01204 -0.01242 2.10837 A15 2.13791 0.00026 0.00000 -0.01279 -0.01488 2.12303 A16 1.73331 0.00119 0.00000 0.01808 0.01841 1.75172 A17 1.97716 -0.00009 0.00000 0.00034 -0.00053 1.97663 A18 1.78174 -0.00007 0.00000 -0.00213 -0.00222 1.77952 A19 1.47600 -0.00198 0.00000 0.06035 0.06074 1.53674 A20 1.46358 0.00223 0.00000 -0.05568 -0.05533 1.40824 A21 1.52525 -0.00126 0.00000 0.04029 0.04053 1.56578 A22 1.52878 0.00083 0.00000 0.05225 0.05281 1.58159 A23 1.91777 -0.00047 0.00000 0.00057 0.00039 1.91816 A24 1.99389 0.00005 0.00000 0.00107 -0.00160 1.99229 A25 2.12397 0.00077 0.00000 -0.01382 -0.01449 2.10949 A26 2.12009 -0.00053 0.00000 -0.01601 -0.01741 2.10268 A27 1.41822 0.00157 0.00000 -0.03376 -0.03403 1.38420 A28 1.91936 -0.00054 0.00000 -0.00014 -0.00030 1.91906 A29 1.53225 0.00090 0.00000 0.05253 0.05303 1.58528 A30 1.52987 -0.00128 0.00000 0.03800 0.03824 1.56811 A31 2.11919 -0.00055 0.00000 -0.01626 -0.01758 2.10161 A32 2.12282 0.00079 0.00000 -0.01371 -0.01432 2.10850 A33 1.99278 0.00008 0.00000 0.00117 -0.00133 1.99145 A34 1.41305 0.00160 0.00000 -0.03181 -0.03206 1.38099 D1 1.36078 -0.00028 0.00000 0.02386 0.02406 1.38484 D2 -2.09150 0.00038 0.00000 -0.06263 -0.06239 -2.15389 D3 -0.40033 0.00066 0.00000 0.00403 0.00372 -0.39661 D4 -2.82206 -0.00077 0.00000 0.09135 0.09106 -2.73100 D5 0.50279 -0.00102 0.00000 0.09884 0.09837 0.60115 D6 -0.01627 -0.00009 0.00000 -0.00002 0.00020 -0.01608 D7 -2.97461 -0.00033 0.00000 0.00747 0.00750 -2.96711 D8 1.91408 0.00064 0.00000 0.00120 0.00117 1.91525 D9 -1.04426 0.00040 0.00000 0.00869 0.00848 -1.03578 D10 0.92199 -0.00050 0.00000 0.00560 0.00493 0.92691 D11 2.91884 -0.00042 0.00000 0.00036 0.00033 2.91918 D12 -1.22256 -0.00074 0.00000 0.00424 0.00373 -1.21883 D13 -1.04348 -0.00004 0.00000 -0.00775 -0.00811 -1.05160 D14 0.95337 0.00004 0.00000 -0.01299 -0.01271 0.94067 D15 3.09515 -0.00028 0.00000 -0.00911 -0.00931 3.08584 D16 3.05324 -0.00054 0.00000 -0.00013 -0.00009 3.05315 D17 -1.23310 -0.00046 0.00000 -0.00537 -0.00468 -1.23777 D18 0.90868 -0.00078 0.00000 -0.00149 -0.00128 0.90740 D19 0.90157 0.00093 0.00000 -0.03540 -0.03573 0.86584 D20 0.00072 0.00001 0.00000 0.00084 0.00081 0.00152 D21 2.96329 0.00022 0.00000 -0.00834 -0.00832 2.95496 D22 -2.96328 -0.00022 0.00000 0.01067 0.01061 -2.95267 D23 -0.00071 -0.00002 0.00000 0.00149 0.00148 0.00077 D24 2.97794 0.00028 0.00000 -0.00748 -0.00752 2.97042 D25 -0.51128 0.00107 0.00000 -0.09458 -0.09416 -0.60544 D26 1.05021 -0.00050 0.00000 -0.01293 -0.01274 1.03748 D27 0.02104 0.00007 0.00000 -0.00070 -0.00091 0.02012 D28 2.81500 0.00086 0.00000 -0.08779 -0.08755 2.72745 D29 -1.90669 -0.00071 0.00000 -0.00614 -0.00613 -1.91282 D30 2.10476 -0.00053 0.00000 0.05560 0.05538 2.16014 D31 -1.35853 0.00022 0.00000 -0.02702 -0.02720 -1.38572 D32 0.40145 -0.00069 0.00000 -0.00400 -0.00376 0.39769 D33 -0.91066 0.00075 0.00000 0.00048 0.00038 -0.91029 D34 1.23184 0.00043 0.00000 0.00428 0.00373 1.23557 D35 -3.05612 0.00053 0.00000 -0.00013 -0.00004 -3.05616 D36 -3.09623 0.00027 0.00000 0.00741 0.00762 -3.08861 D37 -0.95373 -0.00005 0.00000 0.01121 0.01098 -0.94275 D38 1.04150 0.00005 0.00000 0.00680 0.00721 1.04870 D39 1.22020 0.00074 0.00000 -0.00457 -0.00418 1.21602 D40 -2.92048 0.00041 0.00000 -0.00077 -0.00083 -2.92131 D41 -0.92526 0.00051 0.00000 -0.00518 -0.00460 -0.92986 D42 -0.89870 -0.00099 0.00000 0.03269 0.03295 -0.86575 D43 -0.40247 0.00067 0.00000 0.00219 0.00289 -0.39958 D44 -1.90658 0.00033 0.00000 -0.07347 -0.07337 -1.97996 D45 1.54942 -0.00056 0.00000 0.02619 0.02634 1.57575 D46 0.00065 0.00001 0.00000 0.00096 0.00095 0.00159 D47 -1.74498 -0.00050 0.00000 -0.05764 -0.05731 -1.80229 D48 1.74500 -0.00161 0.00000 0.04249 0.04220 1.78721 D49 -1.73731 0.00157 0.00000 -0.04393 -0.04363 -1.78095 D50 2.80024 0.00106 0.00000 -0.10253 -0.10189 2.69835 D51 0.00704 -0.00005 0.00000 -0.00240 -0.00237 0.00467 D52 1.74124 0.00049 0.00000 0.05984 0.05950 1.80073 D53 -0.00439 -0.00002 0.00000 0.00123 0.00124 -0.00315 D54 -2.79759 -0.00113 0.00000 0.10137 0.10075 -2.69684 D55 0.40380 -0.00069 0.00000 -0.00259 -0.00316 0.40063 D56 -1.55274 0.00062 0.00000 -0.02422 -0.02429 -1.57703 D57 1.91389 -0.00028 0.00000 0.07220 0.07220 1.98609 Item Value Threshold Converged? Maximum Force 0.011014 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.064070 0.001800 NO RMS Displacement 0.019650 0.001200 NO Predicted change in Energy= 1.943081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429733 1.392273 0.503154 2 1 0 0.112651 1.038605 1.479245 3 1 0 0.351956 2.465778 0.390869 4 6 0 1.286784 0.657759 -0.290743 5 1 0 1.886321 1.153739 -1.053475 6 6 0 1.233901 -0.750956 -0.288749 7 6 0 0.322586 -1.416610 0.506222 8 1 0 0.167345 -2.482334 0.398282 9 1 0 0.035102 -1.038293 1.482445 10 1 0 1.794939 -1.292870 -1.049400 11 6 0 -1.420391 0.742208 -0.244831 12 1 0 -1.925688 1.316573 0.521068 13 1 0 -1.251560 1.285125 -1.167073 14 6 0 -1.469383 -0.639356 -0.243470 15 1 0 -1.342246 -1.193714 -1.165896 16 1 0 -2.018030 -1.174057 0.521712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085530 0.000000 3 H 1.082160 1.810705 0.000000 4 C 1.379971 2.157890 2.146492 0.000000 5 H 2.145143 3.094160 2.482307 1.089587 0.000000 6 C 2.422235 2.754184 3.403980 1.409708 2.153676 7 C 2.810927 2.649325 3.884211 2.422362 3.388896 8 H 3.884897 3.683543 4.951560 3.404127 4.275921 9 H 2.649980 2.078348 3.683809 2.754541 3.829217 10 H 3.388835 3.828827 4.275980 2.153772 2.448318 11 C 2.098815 2.326051 2.552650 2.708881 3.428936 12 H 2.356705 2.269404 2.554464 3.378320 4.127603 13 H 2.372316 2.987448 2.528317 2.757668 3.142684 14 C 2.879514 2.878565 3.655341 3.046506 3.889993 15 H 3.551473 3.754563 4.322698 3.332513 3.993347 16 H 3.546539 3.217538 4.345383 3.864897 4.810801 6 7 8 9 10 6 C 0.000000 7 C 1.380424 0.000000 8 H 2.146445 1.082368 0.000000 9 H 2.157964 1.085717 1.810567 0.000000 10 H 1.089507 2.145483 2.481869 3.093878 0.000000 11 C 3.045773 2.874464 3.651325 2.876132 3.889373 12 H 3.861797 3.539101 4.339073 3.211594 4.808183 13 H 3.330855 3.546438 4.319419 3.751496 3.992626 14 C 2.705966 2.092203 2.547017 2.324094 3.425260 15 H 2.757164 2.370090 2.527066 2.989140 3.140913 16 H 3.378005 2.353201 2.550037 2.270857 4.125681 11 12 13 14 15 11 C 0.000000 12 H 1.082507 0.000000 13 H 1.083417 1.818037 0.000000 14 C 1.382433 2.149044 2.145720 0.000000 15 H 2.145288 3.080226 2.480497 1.083673 0.000000 16 H 2.148683 2.492342 3.080106 1.082785 1.817991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394124 -1.400871 0.506803 2 1 0 -0.077640 -1.039884 1.480405 3 1 0 -0.294417 -2.472565 0.394550 4 6 0 -1.272202 -0.685237 -0.281337 5 1 0 -1.866529 -1.194342 -1.039485 6 6 0 -1.249174 0.724283 -0.280491 7 6 0 -0.346513 1.409652 0.507571 8 1 0 -0.214670 2.478351 0.397940 9 1 0 -0.044106 1.038193 1.481917 10 1 0 -1.826995 1.253656 -1.037401 11 6 0 1.436414 -0.712271 -0.254767 12 1 0 1.959231 -1.275266 0.507809 13 1 0 1.272540 -1.259287 -1.175479 14 6 0 1.456122 0.670021 -0.254510 15 1 0 1.310674 1.220918 -1.176304 16 1 0 1.998769 1.216762 0.506432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193826 3.8961614 2.4710913 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 144.2415634237 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\cet114\Transition States\Excercise 1 TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000290 -0.003679 -0.010543 Ang= 1.28 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) = 0.112710881624 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.006431285 0.001239270 0.000698038 2 1 0.000555473 0.000100797 0.000597195 3 1 0.000210666 0.000157922 0.000138875 4 6 0.002341191 -0.005091841 -0.002842177 5 1 0.000369211 -0.000011267 0.000263596 6 6 0.002626428 0.004876333 -0.002803943 7 6 -0.006262793 -0.000826503 0.000752622 8 1 0.000152613 -0.000141647 0.000107081 9 1 0.000523228 -0.000111957 0.000566001 10 1 0.000358077 -0.000016435 0.000254608 11 6 0.004345225 0.006301478 0.001491147 12 1 -0.000862148 0.000071046 -0.000021581 13 1 -0.000393804 0.000114721 -0.000314677 14 6 0.003648567 -0.006573257 0.001416642 15 1 -0.000366558 -0.000086765 -0.000282278 16 1 -0.000814092 -0.000001892 -0.000021149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573257 RMS 0.002436471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005408814 RMS 0.000952006 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 --- -0.06432 0.00167 0.00689 0.00727 0.00958 Eigenvalues --- 0.01203 0.01296 0.01695 0.01846 0.02030 Eigenvalues --- 0.02071 0.02475 0.02509 0.02571 0.02870 Eigenvalues --- 0.03175 0.03815 0.03830 0.04065 0.04137 Eigenvalues --- 0.04385 0.04971 0.05594 0.05791 0.08358 Eigenvalues --- 0.10715 0.10928 0.12320 0.22346 0.22422 Eigenvalues --- 0.24394 0.24676 0.26437 0.26913 0.26957 Eigenvalues --- 0.27228 0.27379 0.27734 0.39275 0.58316 Eigenvalues --- 0.58623 0.66533 Eigenvectors required to have negative eigenvalues: R4 R12 D50 D54 D5 1 0.52905 0.52837 0.16891 -0.16852 -0.15805 D25 D4 D28 R7 D57 1 0.15785 -0.14354 0.14344 0.13076 -0.12567 RFO step: Lambda0=5.694488896D-04 Lambda=-1.82624437D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655503 RMS(Int)= 0.00005654 Iteration 2 RMS(Cart)= 0.00004273 RMS(Int)= 0.00003579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 0.00025 0.00000 -0.00011 -0.00009 2.05127 R2 2.04499 0.00013 0.00000 -0.00059 -0.00059 2.04440 R3 2.60777 0.00459 0.00000 -0.00137 -0.00136 2.60641 R4 3.96619 -0.00280 0.00000 0.04103 0.04102 4.00721 R5 4.28855 -0.00039 0.00000 0.00646 0.00645 4.29501 R6 2.05902 0.00001 0.00000 0.00030 0.00030 2.05932 R7 2.66396 -0.00252 0.00000 0.00332 0.00334 2.66731 R8 2.60862 0.00451 0.00000 -0.00184 -0.00183 2.60679 R9 2.05887 0.00001 0.00000 0.00039 0.00039 2.05926 R10 2.04538 0.00011 0.00000 -0.00084 -0.00084 2.04454 R11 2.05171 0.00024 0.00000 -0.00027 -0.00024 2.05146 R12 3.95369 -0.00273 0.00000 0.04778 0.04778 4.00147 R13 4.29130 -0.00037 0.00000 0.00475 0.00475 4.29605 R14 2.04564 0.00042 0.00000 0.00049 0.00048 2.04612 R15 2.04736 0.00026 0.00000 -0.00029 -0.00029 2.04707 R16 2.61242 0.00541 0.00000 -0.00216 -0.00218 2.61024 R17 2.04784 0.00024 0.00000 -0.00059 -0.00059 2.04726 R18 2.04617 0.00039 0.00000 0.00020 0.00018 2.04635 A1 1.97741 -0.00006 0.00000 0.00128 0.00128 1.97869 A2 2.12386 -0.00020 0.00000 0.00259 0.00245 2.12631 A3 1.53284 0.00058 0.00000 -0.01277 -0.01274 1.52010 A4 2.10942 0.00009 0.00000 0.00243 0.00243 2.11185 A5 1.77922 0.00014 0.00000 0.00413 0.00412 1.78334 A6 1.74933 -0.00028 0.00000 -0.00703 -0.00702 1.74231 A7 1.41294 -0.00058 0.00000 0.01237 0.01240 1.42534 A8 2.09690 -0.00002 0.00000 -0.00008 -0.00009 2.09681 A9 2.10340 0.00021 0.00000 0.00465 0.00462 2.10802 A10 2.06748 -0.00016 0.00000 -0.00280 -0.00281 2.06467 A11 2.10302 0.00023 0.00000 0.00491 0.00488 2.10790 A12 2.06774 -0.00016 0.00000 -0.00297 -0.00298 2.06476 A13 2.09690 -0.00003 0.00000 -0.00009 -0.00011 2.09679 A14 2.10837 0.00010 0.00000 0.00318 0.00316 2.11153 A15 2.12303 -0.00020 0.00000 0.00302 0.00283 2.12586 A16 1.75172 -0.00029 0.00000 -0.00840 -0.00838 1.74334 A17 1.97663 -0.00005 0.00000 0.00192 0.00190 1.97852 A18 1.77952 0.00012 0.00000 0.00338 0.00338 1.78290 A19 1.53674 0.00056 0.00000 -0.01484 -0.01481 1.52193 A20 1.40824 -0.00057 0.00000 0.01486 0.01489 1.42313 A21 1.56578 0.00048 0.00000 -0.00374 -0.00374 1.56204 A22 1.58159 0.00000 0.00000 -0.01307 -0.01304 1.56854 A23 1.91816 -0.00005 0.00000 -0.00036 -0.00037 1.91780 A24 1.99229 -0.00001 0.00000 0.00160 0.00152 1.99381 A25 2.10949 -0.00018 0.00000 0.00122 0.00122 2.11071 A26 2.10268 0.00002 0.00000 0.00421 0.00414 2.10682 A27 1.38420 -0.00054 0.00000 0.00344 0.00344 1.38763 A28 1.91906 -0.00006 0.00000 -0.00097 -0.00097 1.91809 A29 1.58528 -0.00001 0.00000 -0.01540 -0.01536 1.56992 A30 1.56811 0.00048 0.00000 -0.00513 -0.00513 1.56298 A31 2.10161 0.00003 0.00000 0.00495 0.00484 2.10646 A32 2.10850 -0.00018 0.00000 0.00181 0.00180 2.11030 A33 1.99145 -0.00002 0.00000 0.00223 0.00210 1.99355 A34 1.38099 -0.00053 0.00000 0.00533 0.00532 1.38632 D1 1.38484 0.00022 0.00000 0.00039 0.00037 1.38522 D2 -2.15389 -0.00019 0.00000 0.01735 0.01734 -2.13655 D3 -0.39661 -0.00018 0.00000 0.00134 0.00132 -0.39529 D4 -2.73100 0.00051 0.00000 -0.01313 -0.01313 -2.74413 D5 0.60115 0.00030 0.00000 -0.02364 -0.02368 0.57747 D6 -0.01608 0.00003 0.00000 0.00485 0.00485 -0.01123 D7 -2.96711 -0.00019 0.00000 -0.00567 -0.00570 -2.97281 D8 1.91525 0.00004 0.00000 0.00601 0.00600 1.92125 D9 -1.03578 -0.00018 0.00000 -0.00451 -0.00455 -1.04033 D10 0.92691 0.00005 0.00000 0.00008 0.00006 0.92697 D11 2.91918 0.00004 0.00000 0.00166 0.00164 2.92082 D12 -1.21883 0.00005 0.00000 0.00044 0.00041 -1.21842 D13 -1.05160 -0.00002 0.00000 0.00130 0.00129 -1.05031 D14 0.94067 -0.00003 0.00000 0.00287 0.00288 0.94354 D15 3.08584 -0.00002 0.00000 0.00165 0.00164 3.08749 D16 3.05315 -0.00006 0.00000 -0.00017 -0.00016 3.05299 D17 -1.23777 -0.00007 0.00000 0.00141 0.00143 -1.23635 D18 0.90740 -0.00006 0.00000 0.00019 0.00020 0.90760 D19 0.86584 -0.00042 0.00000 0.00679 0.00674 0.87258 D20 0.00152 -0.00001 0.00000 -0.00119 -0.00119 0.00033 D21 2.95496 0.00022 0.00000 0.00988 0.00990 2.96486 D22 -2.95267 -0.00024 0.00000 -0.01181 -0.01182 -2.96449 D23 0.00077 -0.00001 0.00000 -0.00073 -0.00073 0.00004 D24 2.97042 0.00016 0.00000 0.00366 0.00368 2.97410 D25 -0.60544 -0.00027 0.00000 0.02643 0.02648 -0.57896 D26 1.03748 0.00017 0.00000 0.00407 0.00410 1.04158 D27 0.02012 -0.00006 0.00000 -0.00731 -0.00731 0.01281 D28 2.72745 -0.00049 0.00000 0.01547 0.01548 2.74293 D29 -1.91282 -0.00004 0.00000 -0.00690 -0.00689 -1.91971 D30 2.16014 0.00017 0.00000 -0.02079 -0.02078 2.13936 D31 -1.38572 -0.00020 0.00000 0.00067 0.00070 -1.38503 D32 0.39769 0.00017 0.00000 -0.00194 -0.00191 0.39578 D33 -0.91029 0.00006 0.00000 0.00153 0.00151 -0.90878 D34 1.23557 0.00007 0.00000 -0.00011 -0.00014 1.23543 D35 -3.05616 0.00006 0.00000 0.00199 0.00197 -3.05419 D36 -3.08861 0.00002 0.00000 0.00005 0.00006 -3.08855 D37 -0.94275 0.00003 0.00000 -0.00159 -0.00159 -0.94435 D38 1.04870 0.00002 0.00000 0.00051 0.00052 1.04922 D39 1.21602 -0.00005 0.00000 0.00110 0.00114 1.21715 D40 -2.92131 -0.00004 0.00000 -0.00053 -0.00051 -2.92183 D41 -0.92986 -0.00005 0.00000 0.00156 0.00160 -0.92826 D42 -0.86575 0.00041 0.00000 -0.00685 -0.00678 -0.87253 D43 -0.39958 -0.00016 0.00000 0.00111 0.00114 -0.39844 D44 -1.97996 -0.00038 0.00000 0.01711 0.01713 -1.96282 D45 1.57575 0.00005 0.00000 -0.00143 -0.00141 1.57434 D46 0.00159 -0.00001 0.00000 -0.00099 -0.00099 0.00061 D47 -1.80229 0.00004 0.00000 0.01666 0.01668 -1.78561 D48 1.78721 0.00047 0.00000 -0.00725 -0.00726 1.77995 D49 -1.78095 -0.00050 0.00000 0.00339 0.00340 -1.77755 D50 2.69835 -0.00045 0.00000 0.02104 0.02107 2.71942 D51 0.00467 -0.00002 0.00000 -0.00287 -0.00288 0.00179 D52 1.80073 -0.00003 0.00000 -0.01565 -0.01567 1.78507 D53 -0.00315 0.00002 0.00000 0.00200 0.00200 -0.00115 D54 -2.69684 0.00044 0.00000 -0.02192 -0.02194 -2.71878 D55 0.40063 0.00016 0.00000 -0.00167 -0.00171 0.39893 D56 -1.57703 -0.00003 0.00000 0.00235 0.00232 -1.57470 D57 1.98609 0.00035 0.00000 -0.02082 -0.02085 1.96525 Item Value Threshold Converged? Maximum Force 0.005409 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.024893 0.001800 NO RMS Displacement 0.006555 0.001200 NO Predicted change in Energy= 1.957076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437869 1.397447 0.506099 2 1 0 0.109070 1.039779 1.476789 3 1 0 0.364662 2.471299 0.397092 4 6 0 1.285614 0.658522 -0.292431 5 1 0 1.887791 1.152060 -1.054893 6 6 0 1.233073 -0.751976 -0.290634 7 6 0 0.332324 -1.423692 0.509582 8 1 0 0.180451 -2.489675 0.403900 9 1 0 0.032155 -1.040219 1.479813 10 1 0 1.796773 -1.290956 -1.051697 11 6 0 -1.432528 0.742674 -0.248557 12 1 0 -1.933297 1.318751 0.519387 13 1 0 -1.250545 1.288545 -1.166363 14 6 0 -1.482556 -0.637698 -0.246834 15 1 0 -1.341645 -1.197271 -1.163729 16 1 0 -2.025192 -1.173722 0.521837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085483 0.000000 3 H 1.081850 1.811166 0.000000 4 C 1.379251 2.158646 2.147034 0.000000 5 H 2.144571 3.096106 2.483661 1.089745 0.000000 6 C 2.426346 2.756366 3.408314 1.411477 2.153624 7 C 2.823115 2.655940 3.896749 2.426438 3.391394 8 H 3.896977 3.689611 4.964397 3.408431 4.278471 9 H 2.656114 2.081422 3.689662 2.756398 3.830692 10 H 3.391292 3.830654 4.278375 2.153656 2.444713 11 C 2.120523 2.332727 2.575830 2.719798 3.441264 12 H 2.372509 2.272819 2.573702 3.384721 4.136044 13 H 2.379018 2.982732 2.540116 2.755501 3.143280 14 C 2.897716 2.884108 3.673244 3.056964 3.900697 15 H 3.561960 3.752506 4.336595 3.332509 3.995054 16 H 3.560593 3.219719 4.360406 3.870605 4.817341 6 7 8 9 10 6 C 0.000000 7 C 1.379456 0.000000 8 H 2.147089 1.081922 0.000000 9 H 2.158650 1.085588 1.811216 0.000000 10 H 1.089712 2.144719 2.483583 3.096011 0.000000 11 C 3.056335 2.895275 3.670897 2.882927 3.899881 12 H 3.869102 3.557264 4.357221 3.217167 4.815839 13 H 3.331514 3.559564 4.334561 3.751095 3.994136 14 C 2.718386 2.117485 2.572716 2.331885 3.439266 15 H 2.754952 2.377690 2.538610 2.983338 3.141814 16 H 3.384416 2.370763 2.571090 2.273371 4.134872 11 12 13 14 15 11 C 0.000000 12 H 1.082761 0.000000 13 H 1.083264 1.819015 0.000000 14 C 1.381280 2.148943 2.147039 0.000000 15 H 2.146902 3.084364 2.487487 1.083363 0.000000 16 H 2.148798 2.494167 3.084292 1.082880 1.819045 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393401 -1.409229 0.509655 2 1 0 -0.070776 -1.041145 1.478521 3 1 0 -0.289499 -2.480612 0.401293 4 6 0 -1.265852 -0.696087 -0.285701 5 1 0 -1.856851 -1.207712 -1.044981 6 6 0 -1.254331 0.715343 -0.285424 7 6 0 -0.369900 1.413788 0.510097 8 1 0 -0.249557 2.483625 0.402760 9 1 0 -0.054349 1.040211 1.479307 10 1 0 -1.836879 1.236919 -1.044416 11 6 0 1.453757 -0.701151 -0.254054 12 1 0 1.974511 -1.261630 0.512139 13 1 0 1.283593 -1.253035 -1.170530 14 6 0 1.463642 0.680093 -0.253812 15 1 0 1.302401 1.234380 -1.170567 16 1 0 1.993917 1.232462 0.511908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950451 3.8601606 2.4520089 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 144.0093231931 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\cet114\Transition States\Excercise 1 TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000157 0.001564 -0.003936 Ang= 0.49 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) = 0.112850608100 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 0.001375570 -0.000150510 0.000026733 2 1 -0.000040331 -0.000023635 -0.000065050 3 1 -0.000074232 -0.000040207 -0.000054865 4 6 -0.000381943 0.001151338 0.000493572 5 1 -0.000067254 0.000005158 -0.000055308 6 6 -0.000494867 -0.001148178 0.000532337 7 6 0.001491430 0.000045969 0.000041526 8 1 -0.000072359 0.000052265 -0.000059315 9 1 -0.000040896 0.000023194 -0.000082355 10 1 -0.000066253 -0.000001451 -0.000053995 11 6 -0.001024882 -0.001218084 -0.000409391 12 1 0.000130651 0.000003564 -0.000004990 13 1 0.000071511 -0.000016872 0.000068253 14 6 -0.001018010 0.001310191 -0.000439472 15 1 0.000067997 0.000016491 0.000072109 16 1 0.000143867 -0.000009233 -0.000009790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001491430 RMS 0.000529609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983857 RMS 0.000199763 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08405 0.00169 0.00671 0.00726 0.00959 Eigenvalues --- 0.01203 0.01260 0.01706 0.01847 0.02030 Eigenvalues --- 0.02135 0.02507 0.02510 0.02553 0.02871 Eigenvalues --- 0.03176 0.03818 0.03848 0.04067 0.04214 Eigenvalues --- 0.04389 0.04968 0.05598 0.05852 0.08401 Eigenvalues --- 0.10719 0.10929 0.12322 0.22348 0.22425 Eigenvalues --- 0.24401 0.24684 0.26438 0.26913 0.26957 Eigenvalues --- 0.27232 0.27379 0.27734 0.39328 0.58319 Eigenvalues --- 0.58626 0.66526 Eigenvectors required to have negative eigenvalues: R12 R4 D54 D50 D25 1 -0.53831 -0.52879 0.16333 -0.16243 -0.15252 D5 R7 D28 D4 R16 1 0.15000 -0.14399 -0.13742 0.13491 0.13371 RFO step: Lambda0=2.735530965D-05 Lambda=-9.01252958D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146957 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 -0.00003 0.00000 0.00009 0.00009 2.05136 R2 2.04440 -0.00003 0.00000 0.00009 0.00009 2.04449 R3 2.60641 -0.00079 0.00000 0.00084 0.00084 2.60724 R4 4.00721 0.00072 0.00000 -0.00927 -0.00927 3.99794 R5 4.29501 0.00017 0.00000 0.00455 0.00455 4.29956 R6 2.05932 0.00000 0.00000 -0.00013 -0.00013 2.05919 R7 2.66731 0.00069 0.00000 -0.00066 -0.00066 2.66665 R8 2.60679 -0.00085 0.00000 0.00066 0.00066 2.60745 R9 2.05926 0.00000 0.00000 -0.00010 -0.00010 2.05916 R10 2.04454 -0.00004 0.00000 0.00003 0.00003 2.04457 R11 2.05146 -0.00005 0.00000 -0.00001 -0.00001 2.05145 R12 4.00147 0.00078 0.00000 -0.00623 -0.00623 3.99524 R13 4.29605 0.00018 0.00000 0.00373 0.00373 4.29978 R14 2.04612 -0.00007 0.00000 0.00000 0.00000 2.04612 R15 2.04707 -0.00005 0.00000 0.00008 0.00008 2.04715 R16 2.61024 -0.00098 0.00000 0.00088 0.00088 2.61112 R17 2.04726 -0.00006 0.00000 -0.00001 -0.00001 2.04725 R18 2.04635 -0.00009 0.00000 -0.00011 -0.00011 2.04624 A1 1.97869 0.00001 0.00000 0.00000 0.00001 1.97869 A2 2.12631 0.00004 0.00000 -0.00098 -0.00099 2.12532 A3 1.52010 -0.00012 0.00000 0.00471 0.00472 1.52482 A4 2.11185 -0.00002 0.00000 -0.00058 -0.00058 2.11127 A5 1.78334 -0.00005 0.00000 -0.00196 -0.00196 1.78138 A6 1.74231 0.00007 0.00000 0.00136 0.00136 1.74367 A7 1.42534 0.00012 0.00000 -0.00478 -0.00478 1.42056 A8 2.09681 0.00001 0.00000 0.00006 0.00006 2.09687 A9 2.10802 -0.00006 0.00000 -0.00112 -0.00112 2.10691 A10 2.06467 0.00004 0.00000 0.00073 0.00073 2.06540 A11 2.10790 -0.00006 0.00000 -0.00105 -0.00105 2.10685 A12 2.06476 0.00004 0.00000 0.00068 0.00068 2.06544 A13 2.09679 0.00001 0.00000 0.00007 0.00007 2.09686 A14 2.11153 -0.00002 0.00000 -0.00045 -0.00045 2.11108 A15 2.12586 0.00005 0.00000 -0.00071 -0.00071 2.12515 A16 1.74334 0.00007 0.00000 0.00083 0.00083 1.74417 A17 1.97852 0.00001 0.00000 0.00004 0.00005 1.97857 A18 1.78290 -0.00005 0.00000 -0.00148 -0.00148 1.78142 A19 1.52193 -0.00013 0.00000 0.00360 0.00361 1.52554 A20 1.42313 0.00014 0.00000 -0.00346 -0.00345 1.41968 A21 1.56204 -0.00013 0.00000 0.00166 0.00166 1.56371 A22 1.56854 0.00002 0.00000 0.00305 0.00306 1.57160 A23 1.91780 0.00001 0.00000 -0.00001 -0.00001 1.91779 A24 1.99381 0.00000 0.00000 -0.00045 -0.00045 1.99335 A25 2.11071 0.00004 0.00000 -0.00046 -0.00047 2.11024 A26 2.10682 0.00000 0.00000 -0.00094 -0.00094 2.10588 A27 1.38763 0.00014 0.00000 -0.00176 -0.00176 1.38588 A28 1.91809 0.00001 0.00000 -0.00009 -0.00009 1.91800 A29 1.56992 0.00002 0.00000 0.00231 0.00231 1.57224 A30 1.56298 -0.00013 0.00000 0.00120 0.00120 1.56417 A31 2.10646 0.00000 0.00000 -0.00076 -0.00076 2.10569 A32 2.11030 0.00004 0.00000 -0.00029 -0.00029 2.11001 A33 1.99355 0.00000 0.00000 -0.00030 -0.00030 1.99324 A34 1.38632 0.00015 0.00000 -0.00107 -0.00107 1.38524 D1 1.38522 -0.00006 0.00000 -0.00037 -0.00037 1.38484 D2 -2.13655 0.00003 0.00000 -0.00474 -0.00474 -2.14129 D3 -0.39529 0.00004 0.00000 -0.00026 -0.00027 -0.39555 D4 -2.74413 -0.00010 0.00000 0.00405 0.00405 -2.74008 D5 0.57747 -0.00005 0.00000 0.00609 0.00609 0.58356 D6 -0.01123 0.00001 0.00000 -0.00053 -0.00053 -0.01176 D7 -2.97281 0.00006 0.00000 0.00151 0.00151 -2.97130 D8 1.92125 -0.00002 0.00000 -0.00224 -0.00224 1.91901 D9 -1.04033 0.00003 0.00000 -0.00020 -0.00020 -1.04053 D10 0.92697 -0.00002 0.00000 0.00130 0.00130 0.92827 D11 2.92082 -0.00002 0.00000 0.00081 0.00081 2.92163 D12 -1.21842 -0.00001 0.00000 0.00110 0.00110 -1.21733 D13 -1.05031 0.00000 0.00000 0.00037 0.00037 -1.04994 D14 0.94354 0.00000 0.00000 -0.00012 -0.00012 0.94342 D15 3.08749 0.00000 0.00000 0.00016 0.00016 3.08765 D16 3.05299 0.00001 0.00000 0.00118 0.00119 3.05418 D17 -1.23635 0.00001 0.00000 0.00069 0.00070 -1.23565 D18 0.90760 0.00001 0.00000 0.00098 0.00098 0.90858 D19 0.87258 0.00009 0.00000 -0.00133 -0.00134 0.87124 D20 0.00033 0.00000 0.00000 -0.00007 -0.00007 0.00026 D21 2.96486 -0.00005 0.00000 -0.00197 -0.00197 2.96289 D22 -2.96449 0.00005 0.00000 0.00199 0.00199 -2.96250 D23 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D24 2.97410 -0.00007 0.00000 -0.00205 -0.00205 2.97205 D25 -0.57896 0.00006 0.00000 -0.00531 -0.00531 -0.58427 D26 1.04158 -0.00005 0.00000 -0.00062 -0.00062 1.04096 D27 0.01281 -0.00001 0.00000 -0.00018 -0.00018 0.01263 D28 2.74293 0.00011 0.00000 -0.00344 -0.00344 2.73949 D29 -1.91971 0.00001 0.00000 0.00125 0.00125 -1.91846 D30 2.13936 -0.00004 0.00000 0.00318 0.00318 2.14254 D31 -1.38503 0.00006 0.00000 0.00006 0.00006 -1.38497 D32 0.39578 -0.00005 0.00000 0.00000 0.00000 0.39578 D33 -0.90878 -0.00002 0.00000 -0.00031 -0.00031 -0.90909 D34 1.23543 -0.00002 0.00000 -0.00016 -0.00016 1.23527 D35 -3.05419 -0.00002 0.00000 -0.00049 -0.00049 -3.05468 D36 -3.08855 -0.00001 0.00000 0.00040 0.00040 -3.08815 D37 -0.94435 0.00000 0.00000 0.00055 0.00055 -0.94380 D38 1.04922 0.00000 0.00000 0.00022 0.00022 1.04944 D39 1.21715 0.00001 0.00000 -0.00036 -0.00035 1.21680 D40 -2.92183 0.00002 0.00000 -0.00021 -0.00021 -2.92203 D41 -0.92826 0.00002 0.00000 -0.00054 -0.00053 -0.92879 D42 -0.87253 -0.00010 0.00000 0.00134 0.00134 -0.87119 D43 -0.39844 0.00004 0.00000 -0.00022 -0.00022 -0.39866 D44 -1.96282 0.00008 0.00000 -0.00432 -0.00432 -1.96715 D45 1.57434 -0.00001 0.00000 0.00074 0.00074 1.57508 D46 0.00061 0.00000 0.00000 -0.00033 -0.00033 0.00028 D47 -1.78561 -0.00003 0.00000 -0.00282 -0.00282 -1.78843 D48 1.77995 -0.00014 0.00000 0.00098 0.00098 1.78093 D49 -1.77755 0.00013 0.00000 -0.00220 -0.00220 -1.77975 D50 2.71942 0.00010 0.00000 -0.00469 -0.00469 2.71473 D51 0.00179 -0.00001 0.00000 -0.00089 -0.00089 0.00090 D52 1.78507 0.00002 0.00000 0.00306 0.00306 1.78813 D53 -0.00115 0.00000 0.00000 0.00057 0.00057 -0.00058 D54 -2.71878 -0.00011 0.00000 0.00438 0.00438 -2.71441 D55 0.39893 -0.00005 0.00000 -0.00004 -0.00004 0.39888 D56 -1.57470 0.00002 0.00000 -0.00064 -0.00064 -1.57535 D57 1.96525 -0.00009 0.00000 0.00304 0.00304 1.96828 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.007021 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy= 9.175780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435780 1.395952 0.505912 2 1 0 0.111127 1.038880 1.478271 3 1 0 0.360947 2.469658 0.396099 4 6 0 1.285607 0.658222 -0.292277 5 1 0 1.886789 1.152564 -1.054908 6 6 0 1.233441 -0.751942 -0.290390 7 6 0 0.331206 -1.422706 0.509550 8 1 0 0.177855 -2.488401 0.402922 9 1 0 0.034280 -1.040125 1.481123 10 1 0 1.796458 -1.291429 -1.051527 11 6 0 -1.429980 0.743186 -0.248189 12 1 0 -1.932689 1.319101 0.518606 13 1 0 -1.250272 1.288176 -1.167013 14 6 0 -1.480431 -0.637635 -0.246379 15 1 0 -1.341561 -1.196525 -1.163994 16 1 0 -2.024540 -1.173109 0.521554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.081899 1.811252 0.000000 4 C 1.379694 2.158506 2.147128 0.000000 5 H 2.144953 3.095626 2.483617 1.089679 0.000000 6 C 2.425656 2.755866 3.407524 1.411129 2.153717 7 C 2.820599 2.654480 3.894131 2.425710 3.391074 8 H 3.894269 3.688163 4.961444 3.407588 4.278125 9 H 2.654563 2.080427 3.688166 2.755930 3.830291 10 H 3.391028 3.830217 4.278094 2.153733 2.445664 11 C 2.115616 2.333047 2.569675 2.717274 3.437927 12 H 2.369749 2.275228 2.568960 3.384039 4.134258 13 H 2.377618 2.985479 2.536778 2.755484 3.141992 14 C 2.893662 2.884124 3.668612 3.054884 3.898295 15 H 3.559278 3.753518 4.332819 3.331965 3.994041 16 H 3.557174 3.220136 4.356149 3.869518 4.815857 6 7 8 9 10 6 C 0.000000 7 C 1.379803 0.000000 8 H 2.147146 1.081939 0.000000 9 H 2.158540 1.085582 1.811253 0.000000 10 H 1.089662 2.145031 2.483554 3.095600 0.000000 11 C 3.054669 2.892583 3.667730 2.883535 3.898065 12 H 3.868859 3.555672 4.354865 3.218905 4.815259 13 H 3.331574 3.558205 4.332065 3.752824 3.993779 14 C 2.716635 2.114188 2.568432 2.332511 3.437108 15 H 2.755263 2.376984 2.536296 2.985639 3.141467 16 H 3.383944 2.368962 2.567998 2.275345 4.133837 11 12 13 14 15 11 C 0.000000 12 H 1.082759 0.000000 13 H 1.083304 1.818779 0.000000 14 C 1.381744 2.149081 2.146925 0.000000 15 H 2.146857 3.083658 2.486379 1.083356 0.000000 16 H 2.148998 2.493903 3.083614 1.082824 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384846 -1.409308 0.509679 2 1 0 -0.067679 -1.040395 1.480087 3 1 0 -0.274665 -2.480045 0.400643 4 6 0 -1.262675 -0.701386 -0.285191 5 1 0 -1.850620 -1.216486 -1.044397 6 6 0 -1.257699 0.709735 -0.285046 7 6 0 -0.374596 1.411272 0.509832 8 1 0 -0.257490 2.481369 0.401340 9 1 0 -0.060405 1.040019 1.480369 10 1 0 -1.842074 1.229163 -1.044035 11 6 0 1.454414 -0.695429 -0.254082 12 1 0 1.979760 -1.253274 0.510893 13 1 0 1.288652 -1.247243 -1.171454 14 6 0 1.458657 0.686308 -0.253975 15 1 0 1.296790 1.239123 -1.171502 16 1 0 1.988210 1.240615 0.510763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989631 3.8660234 2.4555625 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 144.0459504002 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\cet114\Transition States\Excercise 1 TS optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000082 -0.000207 -0.002181 Ang= 0.25 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) = 0.112860194167 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 0.000030425 -0.000004844 -0.000005258 2 1 -0.000001487 0.000001092 0.000002340 3 1 0.000003452 0.000001732 0.000001476 4 6 -0.000006046 0.000038322 0.000012046 5 1 -0.000001716 0.000000361 -0.000001223 6 6 -0.000031373 -0.000055906 0.000036429 7 6 0.000096151 0.000005087 0.000001885 8 1 -0.000005402 0.000006100 -0.000005471 9 1 0.000001153 -0.000000695 -0.000005157 10 1 -0.000002995 -0.000000955 -0.000001816 11 6 -0.000019869 -0.000062651 -0.000011938 12 1 -0.000002261 0.000003946 0.000002470 13 1 -0.000000146 -0.000000279 0.000000109 14 6 -0.000066432 0.000068891 -0.000028637 15 1 -0.000001681 0.000002626 0.000005339 16 1 0.000008227 -0.000002828 -0.000002593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096151 RMS 0.000025859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055218 RMS 0.000010052 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08182 0.00170 0.00606 0.00724 0.00956 Eigenvalues --- 0.01164 0.01207 0.01710 0.01852 0.02029 Eigenvalues --- 0.02126 0.02458 0.02514 0.02560 0.02873 Eigenvalues --- 0.03176 0.03818 0.03843 0.04067 0.04234 Eigenvalues --- 0.04388 0.04948 0.05598 0.05765 0.08393 Eigenvalues --- 0.10723 0.10929 0.12321 0.22347 0.22424 Eigenvalues --- 0.24401 0.24683 0.26439 0.26913 0.26957 Eigenvalues --- 0.27234 0.27380 0.27736 0.39492 0.58355 Eigenvalues --- 0.58629 0.66631 Eigenvectors required to have negative eigenvalues: R12 R4 D54 D50 D25 1 -0.54345 -0.53300 0.15880 -0.15820 -0.15090 D5 R7 R16 D28 D4 1 0.14617 -0.14293 0.13244 -0.13185 0.12813 RFO step: Lambda0=6.121489037D-08 Lambda=-6.90105286D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016219 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 0.00000 0.00000 0.00003 0.00003 2.05139 R2 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 R3 2.60724 -0.00002 0.00000 0.00010 0.00010 2.60734 R4 3.99794 0.00003 0.00000 -0.00118 -0.00118 3.99675 R5 4.29956 0.00001 0.00000 0.00036 0.00036 4.29992 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66665 0.00003 0.00000 -0.00004 -0.00004 2.66661 R8 2.60745 -0.00006 0.00000 -0.00003 -0.00003 2.60742 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R10 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04455 R11 2.05145 -0.00001 0.00000 -0.00003 -0.00003 2.05142 R12 3.99524 0.00005 0.00000 0.00054 0.00054 3.99578 R13 4.29978 0.00001 0.00000 0.00028 0.00028 4.30006 R14 2.04612 0.00000 0.00000 0.00005 0.00005 2.04617 R15 2.04715 0.00000 0.00000 0.00003 0.00003 2.04718 R16 2.61112 -0.00005 0.00000 0.00002 0.00002 2.61114 R17 2.04725 -0.00001 0.00000 -0.00003 -0.00003 2.04722 R18 2.04624 -0.00001 0.00000 -0.00003 -0.00003 2.04621 A1 1.97869 0.00000 0.00000 -0.00005 -0.00005 1.97864 A2 2.12532 0.00000 0.00000 -0.00009 -0.00009 2.12523 A3 1.52482 0.00000 0.00000 0.00044 0.00044 1.52526 A4 2.11127 0.00000 0.00000 -0.00011 -0.00011 2.11116 A5 1.78138 0.00000 0.00000 -0.00005 -0.00005 1.78133 A6 1.74367 0.00000 0.00000 0.00025 0.00025 1.74392 A7 1.42056 0.00000 0.00000 -0.00047 -0.00047 1.42009 A8 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A9 2.10691 0.00000 0.00000 -0.00006 -0.00006 2.10685 A10 2.06540 0.00000 0.00000 0.00005 0.00005 2.06545 A11 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10682 A12 2.06544 0.00000 0.00000 0.00002 0.00002 2.06546 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11108 0.00000 0.00000 0.00002 0.00002 2.11109 A15 2.12515 0.00000 0.00000 0.00001 0.00001 2.12516 A16 1.74417 0.00001 0.00000 -0.00007 -0.00007 1.74410 A17 1.97857 0.00000 0.00000 0.00004 0.00004 1.97860 A18 1.78142 0.00000 0.00000 -0.00010 -0.00010 1.78132 A19 1.52554 -0.00001 0.00000 0.00001 0.00001 1.52555 A20 1.41968 0.00001 0.00000 0.00005 0.00005 1.41973 A21 1.56371 -0.00001 0.00000 0.00024 0.00024 1.56395 A22 1.57160 0.00000 0.00000 0.00036 0.00036 1.57197 A23 1.91779 0.00000 0.00000 0.00008 0.00008 1.91787 A24 1.99335 0.00000 0.00000 -0.00009 -0.00009 1.99326 A25 2.11024 0.00000 0.00000 -0.00007 -0.00007 2.11017 A26 2.10588 0.00000 0.00000 -0.00011 -0.00011 2.10577 A27 1.38588 0.00001 0.00000 -0.00028 -0.00028 1.38560 A28 1.91800 0.00000 0.00000 -0.00008 -0.00008 1.91792 A29 1.57224 0.00000 0.00000 -0.00002 -0.00002 1.57222 A30 1.56417 -0.00001 0.00000 -0.00007 -0.00007 1.56411 A31 2.10569 0.00000 0.00000 0.00001 0.00001 2.10570 A32 2.11001 0.00000 0.00000 0.00008 0.00008 2.11009 A33 1.99324 0.00000 0.00000 -0.00002 -0.00002 1.99322 A34 1.38524 0.00001 0.00000 0.00013 0.00013 1.38537 D1 1.38484 0.00000 0.00000 0.00007 0.00007 1.38492 D2 -2.14129 0.00000 0.00000 -0.00063 -0.00063 -2.14192 D3 -0.39555 0.00000 0.00000 -0.00006 -0.00006 -0.39562 D4 -2.74008 0.00000 0.00000 0.00047 0.00047 -2.73962 D5 0.58356 0.00000 0.00000 0.00059 0.00059 0.58415 D6 -0.01176 0.00000 0.00000 -0.00027 -0.00027 -0.01203 D7 -2.97130 0.00000 0.00000 -0.00015 -0.00015 -2.97145 D8 1.91901 0.00000 0.00000 -0.00020 -0.00020 1.91881 D9 -1.04053 0.00000 0.00000 -0.00007 -0.00007 -1.04060 D10 0.92827 0.00000 0.00000 0.00019 0.00019 0.92845 D11 2.92163 0.00000 0.00000 0.00009 0.00009 2.92171 D12 -1.21733 0.00000 0.00000 0.00014 0.00014 -1.21718 D13 -1.04994 0.00000 0.00000 0.00015 0.00015 -1.04979 D14 0.94342 0.00000 0.00000 0.00005 0.00005 0.94347 D15 3.08765 0.00000 0.00000 0.00010 0.00010 3.08775 D16 3.05418 0.00000 0.00000 0.00018 0.00018 3.05436 D17 -1.23565 0.00000 0.00000 0.00009 0.00009 -1.23556 D18 0.90858 0.00000 0.00000 0.00014 0.00014 0.90872 D19 0.87124 0.00000 0.00000 -0.00011 -0.00011 0.87113 D20 0.00026 0.00000 0.00000 -0.00018 -0.00018 0.00008 D21 2.96289 0.00000 0.00000 -0.00023 -0.00023 2.96266 D22 -2.96250 0.00000 0.00000 -0.00005 -0.00005 -2.96255 D23 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00003 D24 2.97205 -0.00001 0.00000 -0.00034 -0.00034 2.97171 D25 -0.58427 0.00000 0.00000 -0.00014 -0.00014 -0.58441 D26 1.04096 0.00000 0.00000 -0.00017 -0.00017 1.04079 D27 0.01263 0.00000 0.00000 -0.00029 -0.00029 0.01234 D28 2.73949 0.00000 0.00000 -0.00009 -0.00009 2.73941 D29 -1.91846 0.00000 0.00000 -0.00012 -0.00012 -1.91858 D30 2.14254 0.00000 0.00000 -0.00015 -0.00015 2.14239 D31 -1.38497 0.00000 0.00000 0.00003 0.00003 -1.38494 D32 0.39578 0.00000 0.00000 -0.00007 -0.00007 0.39571 D33 -0.90909 0.00000 0.00000 0.00015 0.00015 -0.90894 D34 1.23527 0.00000 0.00000 0.00013 0.00013 1.23540 D35 -3.05468 0.00000 0.00000 0.00010 0.00010 -3.05457 D36 -3.08815 0.00000 0.00000 0.00019 0.00019 -3.08796 D37 -0.94380 0.00000 0.00000 0.00018 0.00018 -0.94362 D38 1.04944 0.00000 0.00000 0.00015 0.00015 1.04960 D39 1.21680 0.00000 0.00000 0.00016 0.00016 1.21696 D40 -2.92203 0.00000 0.00000 0.00014 0.00014 -2.92189 D41 -0.92879 0.00000 0.00000 0.00012 0.00012 -0.92867 D42 -0.87119 -0.00001 0.00000 0.00006 0.00006 -0.87113 D43 -0.39866 0.00000 0.00000 -0.00006 -0.00006 -0.39872 D44 -1.96715 0.00000 0.00000 -0.00057 -0.00057 -1.96771 D45 1.57508 0.00000 0.00000 0.00017 0.00017 1.57525 D46 0.00028 0.00000 0.00000 -0.00016 -0.00016 0.00012 D47 -1.78843 0.00000 0.00000 -0.00009 -0.00009 -1.78852 D48 1.78093 -0.00001 0.00000 -0.00026 -0.00026 1.78067 D49 -1.77975 0.00000 0.00000 -0.00048 -0.00048 -1.78023 D50 2.71473 0.00000 0.00000 -0.00041 -0.00041 2.71432 D51 0.00090 -0.00001 0.00000 -0.00058 -0.00058 0.00032 D52 1.78813 0.00000 0.00000 0.00030 0.00030 1.78843 D53 -0.00058 0.00000 0.00000 0.00037 0.00037 -0.00021 D54 -2.71441 -0.00001 0.00000 0.00020 0.00020 -2.71421 D55 0.39888 0.00000 0.00000 -0.00008 -0.00008 0.39880 D56 -1.57535 0.00000 0.00000 0.00004 0.00004 -1.57531 D57 1.96828 0.00000 0.00000 -0.00013 -0.00013 1.96815 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.897844D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1156 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2752 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(9,16) 2.2753 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3706 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7721 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3657 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9667 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0656 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.905 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.3921 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1419 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7168 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3385 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7135 -DE/DX = 0.0 ! ! A12 A(4,6,10) 118.3413 -DE/DX = 0.0 ! ! A13 A(7,6,10) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9558 -DE/DX = 0.0 ! ! A15 A(6,7,9) 121.7619 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.9336 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3636 -DE/DX = 0.0 ! ! A18 A(8,7,14) 102.0678 -DE/DX = 0.0 ! ! A19 A(9,7,14) 87.407 -DE/DX = 0.0 ! ! A20 A(7,9,16) 81.3416 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.5937 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0461 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8813 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2107 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9079 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6581 -DE/DX = 0.0 ! ! A27 A(2,12,11) 79.4049 -DE/DX = 0.0 ! ! A28 A(7,14,11) 109.8932 -DE/DX = 0.0 ! ! A29 A(7,14,15) 90.0826 -DE/DX = 0.0 ! ! A30 A(7,14,16) 89.6206 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.8947 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2044 -DE/DX = 0.0 ! ! A34 A(9,16,14) 79.3686 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3457 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.6872 -DE/DX = 0.0 ! ! D3 D(11,1,2,12) -22.6636 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -156.9953 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.4355 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.6737 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -170.2429 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9512 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.618 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 53.1858 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 167.3968 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -69.7477 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -60.1571 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 54.0539 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 176.9094 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 174.9915 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -70.7975 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 52.058 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 49.9187 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0147 -DE/DX = 0.0 ! ! D21 D(1,4,6,10) 169.7612 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7387 -DE/DX = 0.0 ! ! D23 D(5,4,6,10) 0.0078 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) 170.2859 -DE/DX = 0.0 ! ! D25 D(4,6,7,9) -33.4761 -DE/DX = 0.0 ! ! D26 D(4,6,7,14) 59.6426 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) 0.7235 -DE/DX = 0.0 ! ! D28 D(10,6,7,9) 156.9614 -DE/DX = 0.0 ! ! D29 D(10,6,7,14) -109.9199 -DE/DX = 0.0 ! ! D30 D(6,7,9,16) 122.7587 -DE/DX = 0.0 ! ! D31 D(8,7,9,16) -79.3528 -DE/DX = 0.0 ! ! D32 D(14,7,9,16) 22.6765 -DE/DX = 0.0 ! ! D33 D(6,7,14,11) -52.0868 -DE/DX = 0.0 ! ! D34 D(6,7,14,15) 70.7756 -DE/DX = 0.0 ! ! D35 D(6,7,14,16) -175.0201 -DE/DX = 0.0 ! ! D36 D(8,7,14,11) -176.938 -DE/DX = 0.0 ! ! D37 D(8,7,14,15) -54.0756 -DE/DX = 0.0 ! ! D38 D(8,7,14,16) 60.1287 -DE/DX = 0.0 ! ! D39 D(9,7,14,11) 69.7174 -DE/DX = 0.0 ! ! D40 D(9,7,14,15) -167.4202 -DE/DX = 0.0 ! ! D41 D(9,7,14,16) -53.2158 -DE/DX = 0.0 ! ! D42 D(7,9,16,14) -49.9155 -DE/DX = 0.0 ! ! D43 D(1,11,12,2) -22.8413 -DE/DX = 0.0 ! ! D44 D(13,11,12,2) -112.7092 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) 90.2454 -DE/DX = 0.0 ! ! D46 D(1,11,14,7) 0.0158 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) -102.4695 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) 102.0396 -DE/DX = 0.0 ! ! D49 D(12,11,14,7) -101.9722 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5424 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0515 -DE/DX = 0.0 ! ! D52 D(13,11,14,7) 102.4522 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0331 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.524 -DE/DX = 0.0 ! ! D55 D(7,14,16,9) 22.8543 -DE/DX = 0.0 ! ! D56 D(11,14,16,9) -90.2607 -DE/DX = 0.0 ! ! D57 D(15,14,16,9) 112.7743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435780 1.395952 0.505912 2 1 0 0.111127 1.038880 1.478271 3 1 0 0.360947 2.469658 0.396099 4 6 0 1.285607 0.658222 -0.292277 5 1 0 1.886789 1.152564 -1.054908 6 6 0 1.233441 -0.751942 -0.290390 7 6 0 0.331206 -1.422706 0.509550 8 1 0 0.177855 -2.488401 0.402922 9 1 0 0.034280 -1.040125 1.481123 10 1 0 1.796458 -1.291429 -1.051527 11 6 0 -1.429980 0.743186 -0.248189 12 1 0 -1.932689 1.319101 0.518606 13 1 0 -1.250272 1.288176 -1.167013 14 6 0 -1.480431 -0.637635 -0.246379 15 1 0 -1.341561 -1.196525 -1.163994 16 1 0 -2.024540 -1.173109 0.521554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.081899 1.811252 0.000000 4 C 1.379694 2.158506 2.147128 0.000000 5 H 2.144953 3.095626 2.483617 1.089679 0.000000 6 C 2.425656 2.755866 3.407524 1.411129 2.153717 7 C 2.820599 2.654480 3.894131 2.425710 3.391074 8 H 3.894269 3.688163 4.961444 3.407588 4.278125 9 H 2.654563 2.080427 3.688166 2.755930 3.830291 10 H 3.391028 3.830217 4.278094 2.153733 2.445664 11 C 2.115616 2.333047 2.569675 2.717274 3.437927 12 H 2.369749 2.275228 2.568960 3.384039 4.134258 13 H 2.377618 2.985479 2.536778 2.755484 3.141992 14 C 2.893662 2.884124 3.668612 3.054884 3.898295 15 H 3.559278 3.753518 4.332819 3.331965 3.994041 16 H 3.557174 3.220136 4.356149 3.869518 4.815857 6 7 8 9 10 6 C 0.000000 7 C 1.379803 0.000000 8 H 2.147146 1.081939 0.000000 9 H 2.158540 1.085582 1.811253 0.000000 10 H 1.089662 2.145031 2.483554 3.095600 0.000000 11 C 3.054669 2.892583 3.667730 2.883535 3.898065 12 H 3.868859 3.555672 4.354865 3.218905 4.815259 13 H 3.331574 3.558205 4.332065 3.752824 3.993779 14 C 2.716635 2.114188 2.568432 2.332511 3.437108 15 H 2.755263 2.376984 2.536296 2.985639 3.141467 16 H 3.383944 2.368962 2.567998 2.275345 4.133837 11 12 13 14 15 11 C 0.000000 12 H 1.082759 0.000000 13 H 1.083304 1.818779 0.000000 14 C 1.381744 2.149081 2.146925 0.000000 15 H 2.146857 3.083658 2.486379 1.083356 0.000000 16 H 2.148998 2.493903 3.083614 1.082824 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384846 -1.409308 0.509679 2 1 0 -0.067679 -1.040395 1.480087 3 1 0 -0.274665 -2.480045 0.400643 4 6 0 -1.262675 -0.701386 -0.285191 5 1 0 -1.850620 -1.216486 -1.044397 6 6 0 -1.257699 0.709735 -0.285046 7 6 0 -0.374596 1.411272 0.509832 8 1 0 -0.257490 2.481369 0.401340 9 1 0 -0.060405 1.040019 1.480369 10 1 0 -1.842074 1.229163 -1.044035 11 6 0 1.454414 -0.695429 -0.254082 12 1 0 1.979760 -1.253274 0.510893 13 1 0 1.288652 -1.247243 -1.171454 14 6 0 1.458657 0.686308 -0.253975 15 1 0 1.296790 1.239123 -1.171502 16 1 0 1.988210 1.240615 0.510763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989631 3.8660234 2.4555625 ********************************************************************** 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 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268580 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865321 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154014 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280411 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856134 0.000000 0.000000 0.000000 14 C 0.000000 4.280281 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862548 Mulliken charges: 1 1 C -0.268580 2 H 0.149219 3 H 0.134679 4 C -0.153766 5 H 0.137496 6 C -0.154014 7 C -0.268330 8 H 0.134652 9 H 0.149202 10 H 0.137510 11 C -0.280411 12 H 0.137447 13 H 0.143866 14 C -0.280281 15 H 0.143859 16 H 0.137452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015317 4 C -0.016270 6 C -0.016504 7 C 0.015524 11 C 0.000903 14 C 0.001030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5312 Y= -0.0008 Z= 0.1479 Tot= 0.5514 N-N= 1.440459504002D+02 E-N=-2.461418859206D+02 KE=-2.102701663968D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C6H10|CET114|27-Oct-2016|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Excercise 1 TS optimisation||0,1|C,0.4357803761,1.3959515363,0.50591 18435|H,0.1111266303,1.0388803248,1.4782713459|H,0.3609470357,2.469658 267,0.3960985628|C,1.2856074738,0.6582218141,-0.2922771431|H,1.8867892 074,1.1525641577,-1.0549082959|C,1.2334413793,-0.7519418515,-0.2903897 046|C,0.3312056823,-1.4227060559,0.5095498353|H,0.1778552202,-2.488401 31,0.4029223447|H,0.0342800917,-1.0401246422,1.4811230956|H,1.79645789 2,-1.2914291551,-1.0515265203|C,-1.4299800749,0.7431864995,-0.24818894 23|H,-1.9326885072,1.31910076,0.5186057538|H,-1.2502723182,1.288176419 1,-1.1670130212|C,-1.4804305839,-0.6376345192,-0.2463785471|H,-1.34156 08916,-1.1965246072,-1.1639937102|H,-2.024539613,-1.1731086373,0.52155 4103||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.614e-009| RMSF=2.586e-005|Dipole=-0.2085835,0.0073762,0.0591705|PG=C01 [X(C6H10) ]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 27 14:13:03 2016. 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\cet114\Transition States\Excercise 1 TS optimisation.chk" --------------------------- Excercise 1 TS optimisation --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4357803761,1.3959515363,0.5059118435 H,0,0.1111266303,1.0388803248,1.4782713459 H,0,0.3609470357,2.469658267,0.3960985628 C,0,1.2856074738,0.6582218141,-0.2922771431 H,0,1.8867892074,1.1525641577,-1.0549082959 C,0,1.2334413793,-0.7519418515,-0.2903897046 C,0,0.3312056823,-1.4227060559,0.5095498353 H,0,0.1778552202,-2.48840131,0.4029223447 H,0,0.0342800917,-1.0401246422,1.4811230956 H,0,1.796457892,-1.2914291551,-1.0515265203 C,0,-1.4299800749,0.7431864995,-0.2481889423 H,0,-1.9326885072,1.31910076,0.5186057538 H,0,-1.2502723182,1.2881764191,-1.1670130212 C,0,-1.4804305839,-0.6376345192,-0.2463785471 H,0,-1.3415608916,-1.1965246072,-1.1639937102 H,0,-2.024539613,-1.1731086373,0.521554103 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2752 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,14) 2.1142 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.2753 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3706 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7721 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.3657 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9667 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.0656 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.905 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 81.3921 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1419 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7168 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3385 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.7135 calculate D2E/DX2 analytically ! ! A12 A(4,6,10) 118.3413 calculate D2E/DX2 analytically ! ! A13 A(7,6,10) 120.1413 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 120.9558 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 121.7619 calculate D2E/DX2 analytically ! ! A16 A(6,7,14) 99.9336 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 113.3636 calculate D2E/DX2 analytically ! ! A18 A(8,7,14) 102.0678 calculate D2E/DX2 analytically ! ! A19 A(9,7,14) 87.407 calculate D2E/DX2 analytically ! ! A20 A(7,9,16) 81.3416 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 89.5937 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 90.0461 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.8813 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2107 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9079 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6581 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 79.4049 calculate D2E/DX2 analytically ! ! A28 A(7,14,11) 109.8932 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 90.0826 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 89.6206 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6474 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.8947 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2044 calculate D2E/DX2 analytically ! ! A34 A(9,16,14) 79.3686 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) 79.3457 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -122.6872 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,12) -22.6636 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -156.9953 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 33.4355 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.6737 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -170.2429 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,5) 109.9512 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,6) -59.618 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) 53.1858 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 167.3968 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) -69.7477 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) -60.1571 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 54.0539 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 176.9094 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,12) 174.9915 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) -70.7975 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) 52.058 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) 49.9187 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.0147 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,10) 169.7612 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -169.7387 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,10) 0.0078 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) 170.2859 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,9) -33.4761 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,14) 59.6426 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) 0.7235 calculate D2E/DX2 analytically ! ! D28 D(10,6,7,9) 156.9614 calculate D2E/DX2 analytically ! ! D29 D(10,6,7,14) -109.9199 calculate D2E/DX2 analytically ! ! D30 D(6,7,9,16) 122.7587 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,16) -79.3528 calculate D2E/DX2 analytically ! ! D32 D(14,7,9,16) 22.6765 calculate D2E/DX2 analytically ! ! D33 D(6,7,14,11) -52.0868 calculate D2E/DX2 analytically ! ! D34 D(6,7,14,15) 70.7756 calculate D2E/DX2 analytically ! ! D35 D(6,7,14,16) -175.0201 calculate D2E/DX2 analytically ! ! D36 D(8,7,14,11) -176.938 calculate D2E/DX2 analytically ! ! D37 D(8,7,14,15) -54.0756 calculate D2E/DX2 analytically ! ! D38 D(8,7,14,16) 60.1287 calculate D2E/DX2 analytically ! ! D39 D(9,7,14,11) 69.7174 calculate D2E/DX2 analytically ! ! D40 D(9,7,14,15) -167.4202 calculate D2E/DX2 analytically ! ! D41 D(9,7,14,16) -53.2158 calculate D2E/DX2 analytically ! ! D42 D(7,9,16,14) -49.9155 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,2) -22.8413 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,2) -112.7092 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) 90.2454 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,7) 0.0158 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) -102.4695 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) 102.0396 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,7) -101.9722 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) 155.5424 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0515 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,7) 102.4522 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -0.0331 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) -155.524 calculate D2E/DX2 analytically ! ! D55 D(7,14,16,9) 22.8543 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,9) -90.2607 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,9) 112.7743 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435780 1.395952 0.505912 2 1 0 0.111127 1.038880 1.478271 3 1 0 0.360947 2.469658 0.396099 4 6 0 1.285607 0.658222 -0.292277 5 1 0 1.886789 1.152564 -1.054908 6 6 0 1.233441 -0.751942 -0.290390 7 6 0 0.331206 -1.422706 0.509550 8 1 0 0.177855 -2.488401 0.402922 9 1 0 0.034280 -1.040125 1.481123 10 1 0 1.796458 -1.291429 -1.051527 11 6 0 -1.429980 0.743186 -0.248189 12 1 0 -1.932689 1.319101 0.518606 13 1 0 -1.250272 1.288176 -1.167013 14 6 0 -1.480431 -0.637635 -0.246379 15 1 0 -1.341561 -1.196525 -1.163994 16 1 0 -2.024540 -1.173109 0.521554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085533 0.000000 3 H 1.081899 1.811252 0.000000 4 C 1.379694 2.158506 2.147128 0.000000 5 H 2.144953 3.095626 2.483617 1.089679 0.000000 6 C 2.425656 2.755866 3.407524 1.411129 2.153717 7 C 2.820599 2.654480 3.894131 2.425710 3.391074 8 H 3.894269 3.688163 4.961444 3.407588 4.278125 9 H 2.654563 2.080427 3.688166 2.755930 3.830291 10 H 3.391028 3.830217 4.278094 2.153733 2.445664 11 C 2.115616 2.333047 2.569675 2.717274 3.437927 12 H 2.369749 2.275228 2.568960 3.384039 4.134258 13 H 2.377618 2.985479 2.536778 2.755484 3.141992 14 C 2.893662 2.884124 3.668612 3.054884 3.898295 15 H 3.559278 3.753518 4.332819 3.331965 3.994041 16 H 3.557174 3.220136 4.356149 3.869518 4.815857 6 7 8 9 10 6 C 0.000000 7 C 1.379803 0.000000 8 H 2.147146 1.081939 0.000000 9 H 2.158540 1.085582 1.811253 0.000000 10 H 1.089662 2.145031 2.483554 3.095600 0.000000 11 C 3.054669 2.892583 3.667730 2.883535 3.898065 12 H 3.868859 3.555672 4.354865 3.218905 4.815259 13 H 3.331574 3.558205 4.332065 3.752824 3.993779 14 C 2.716635 2.114188 2.568432 2.332511 3.437108 15 H 2.755263 2.376984 2.536296 2.985639 3.141467 16 H 3.383944 2.368962 2.567998 2.275345 4.133837 11 12 13 14 15 11 C 0.000000 12 H 1.082759 0.000000 13 H 1.083304 1.818779 0.000000 14 C 1.381744 2.149081 2.146925 0.000000 15 H 2.146857 3.083658 2.486379 1.083356 0.000000 16 H 2.148998 2.493903 3.083614 1.082824 1.818813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384846 -1.409308 0.509679 2 1 0 -0.067679 -1.040395 1.480087 3 1 0 -0.274665 -2.480045 0.400643 4 6 0 -1.262675 -0.701386 -0.285191 5 1 0 -1.850620 -1.216486 -1.044397 6 6 0 -1.257699 0.709735 -0.285046 7 6 0 -0.374596 1.411272 0.509832 8 1 0 -0.257490 2.481369 0.401340 9 1 0 -0.060405 1.040019 1.480369 10 1 0 -1.842074 1.229163 -1.044035 11 6 0 1.454414 -0.695429 -0.254082 12 1 0 1.979760 -1.253274 0.510893 13 1 0 1.288652 -1.247243 -1.171454 14 6 0 1.458657 0.686308 -0.253975 15 1 0 1.296790 1.239123 -1.171502 16 1 0 1.988210 1.240615 0.510763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989631 3.8660234 2.4555625 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 144.0459504002 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\cet114\Transition States\Excercise 1 TS optimisation.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) = 0.112860194168 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.60D-07 Max=2.90D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.28D-08 Max=9.95D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.83D-08 Max=1.72D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.59D-09 Max=1.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268580 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865321 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862504 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154014 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850798 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862490 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280411 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856134 0.000000 0.000000 0.000000 14 C 0.000000 4.280281 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862548 Mulliken charges: 1 1 C -0.268580 2 H 0.149219 3 H 0.134679 4 C -0.153766 5 H 0.137496 6 C -0.154014 7 C -0.268330 8 H 0.134652 9 H 0.149202 10 H 0.137510 11 C -0.280411 12 H 0.137447 13 H 0.143866 14 C -0.280281 15 H 0.143859 16 H 0.137452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015317 4 C -0.016271 6 C -0.016504 7 C 0.015524 11 C 0.000902 14 C 0.001030 APT charges: 1 1 C -0.220075 2 H 0.122270 3 H 0.154944 4 C -0.193991 5 H 0.154223 6 C -0.194758 7 C -0.219520 8 H 0.154981 9 H 0.122205 10 H 0.154323 11 C -0.303796 12 H 0.150702 13 H 0.135722 14 C -0.303744 15 H 0.135714 16 H 0.150723 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057139 4 C -0.039768 6 C -0.040434 7 C 0.057665 11 C -0.017372 14 C -0.017307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5312 Y= -0.0008 Z= 0.1479 Tot= 0.5514 N-N= 1.440459504002D+02 E-N=-2.461418859265D+02 KE=-2.102701663812D+01 Exact polarizability: 62.745 0.015 67.159 6.725 -0.028 33.560 Approx polarizability: 52.459 0.017 60.151 7.654 -0.030 24.974 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 --- -947.9491 -3.9848 -2.2876 -0.1174 -0.0060 1.2647 Low frequencies --- 5.3720 145.1179 200.5744 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5169786 4.8998402 3.6315034 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 -- -947.9491 145.1178 200.5744 Red. masses -- 6.8341 2.0454 4.7249 Frc consts -- 3.6183 0.0254 0.1120 IR Inten -- 15.7447 0.5774 2.1953 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.14 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 8 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.25 0.14 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 11 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.02 -0.21 0.09 12 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 13 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 14 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.01 -0.21 -0.09 15 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 16 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 4 5 6 A A A Frequencies -- 272.3255 355.0389 406.7887 Red. masses -- 2.6570 2.7483 2.0292 Frc consts -- 0.1161 0.2041 0.1978 IR Inten -- 0.4124 0.6347 1.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.12 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 6 -0.03 -0.07 0.16 0.01 -0.22 0.01 -0.05 0.01 0.06 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 1 -0.13 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 12 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 13 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 15 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 16 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 7 8 9 A A A Frequencies -- 467.4885 592.4020 661.8927 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2805 IR Inten -- 3.5630 3.2286 5.9794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 8 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 13 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 10 11 12 A A A Frequencies -- 712.8435 796.7295 863.1175 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3478 0.4575 0.4527 IR Inten -- 23.7781 0.0031 9.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 6 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 1 0.31 -0.10 -0.31 -0.41 0.11 0.33 0.00 0.00 0.00 9 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 0.28 -0.03 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 11 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 12 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.05 -0.42 0.26 14 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 15 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 16 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.21 -0.42 0.16 13 14 15 A A A Frequencies -- 898.0265 924.2076 927.0729 Red. masses -- 1.2694 1.1338 1.0661 Frc consts -- 0.6031 0.5706 0.5399 IR Inten -- 8.8661 26.8034 0.8788 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 3 1 0.32 0.02 0.06 0.45 0.02 -0.02 -0.01 0.00 -0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 10 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 13 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.03 -0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 16 17 18 A A A Frequencies -- 954.7132 973.5482 1035.6195 Red. masses -- 1.3240 1.4214 1.1318 Frc consts -- 0.7110 0.7937 0.7152 IR Inten -- 5.4583 2.0703 0.7585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.20 0.07 -0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 8 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 10 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 -0.03 -0.07 0.00 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 13 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8365 1092.2072 1092.7446 Red. masses -- 1.4828 1.2310 1.3109 Frc consts -- 0.9592 0.8652 0.9223 IR Inten -- 10.1604 93.9991 19.5815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.08 0.03 -0.06 0.03 0.02 -0.01 2 1 0.15 -0.31 0.10 -0.43 -0.10 0.16 -0.16 -0.10 0.09 3 1 -0.39 0.05 -0.28 -0.36 -0.05 0.17 -0.19 -0.01 0.02 4 6 -0.01 -0.06 -0.07 0.00 0.01 0.02 -0.01 -0.02 -0.01 5 1 -0.04 -0.20 0.06 0.00 0.02 0.01 0.00 -0.09 0.03 6 6 0.01 -0.06 0.07 0.01 -0.02 0.02 0.01 -0.01 -0.01 7 6 0.01 0.10 -0.04 0.03 0.00 -0.03 -0.08 0.04 0.05 8 1 0.39 0.05 0.28 -0.11 0.02 0.10 0.40 -0.04 -0.15 9 1 -0.15 -0.31 -0.10 -0.18 0.00 0.05 0.43 -0.15 -0.18 10 1 0.04 -0.21 -0.06 0.00 -0.08 -0.02 0.00 -0.05 -0.03 11 6 -0.03 0.00 0.01 0.08 0.01 -0.03 0.06 0.01 -0.01 12 1 0.13 0.01 -0.08 -0.38 -0.10 0.20 -0.11 -0.05 0.05 13 1 0.20 0.04 -0.05 -0.47 -0.08 0.13 -0.16 0.03 0.02 14 6 0.03 0.00 -0.01 0.01 0.00 -0.01 -0.10 0.01 0.03 15 1 -0.20 0.04 0.05 -0.20 0.07 0.07 0.47 -0.05 -0.11 16 1 -0.13 0.02 0.08 -0.18 0.03 0.09 0.37 -0.11 -0.19 22 23 24 A A A Frequencies -- 1132.4244 1176.4414 1247.8617 Red. masses -- 1.4927 1.2992 1.1550 Frc consts -- 1.1279 1.0594 1.0597 IR Inten -- 0.3249 3.2327 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 8 1 -0.03 0.00 0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 1 -0.07 0.04 0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.22 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 -0.46 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 13 1 0.03 0.44 -0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0920 1306.1516 1324.1733 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1907 0.3216 23.8617 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 3 1 0.16 -0.02 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 4 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 5 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 6 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 9 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 10 1 -0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.29 13 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2415 1388.7116 1444.0413 Red. masses -- 1.1035 2.1697 3.9027 Frc consts -- 1.1470 2.4653 4.7949 IR Inten -- 9.6830 15.5408 1.3754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 0.03 0.08 -0.06 2 1 -0.14 0.44 -0.09 0.01 -0.32 0.01 -0.25 -0.08 0.09 3 1 -0.26 0.00 -0.42 0.25 0.06 0.41 -0.24 0.02 -0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.06 0.05 -0.21 0.04 5 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 -0.09 0.03 0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 0.05 0.21 0.04 7 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 0.03 -0.08 -0.06 8 1 0.26 -0.01 0.42 0.25 -0.06 0.41 -0.24 -0.02 -0.05 9 1 0.15 0.44 0.09 0.01 0.32 0.01 -0.25 0.08 0.09 10 1 0.06 0.17 0.05 0.15 0.18 0.18 -0.09 -0.03 0.01 11 6 0.00 0.00 0.00 -0.02 0.04 0.01 -0.07 0.26 0.03 12 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 0.14 -0.04 -0.31 13 1 0.00 -0.02 0.01 0.08 -0.03 0.02 0.30 -0.06 0.12 14 6 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 0.08 0.03 0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 0.05 0.02 -0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9171 1609.7724 2704.6808 Red. masses -- 8.9497 7.0498 1.0872 Frc consts -- 13.5989 10.7636 4.6859 IR Inten -- 1.6036 0.1681 0.7421 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.14 0.12 0.20 -0.19 0.21 0.00 0.01 0.01 2 1 0.11 0.13 0.01 0.10 0.16 0.09 -0.05 -0.04 -0.13 3 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.08 0.00 4 6 -0.13 0.34 -0.12 -0.25 0.22 -0.24 0.00 0.00 0.00 5 1 0.01 0.04 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 6 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 7 6 0.13 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 9 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 10 1 0.01 -0.02 -0.07 -0.08 -0.37 -0.01 -0.02 0.02 -0.03 11 6 0.01 0.39 0.00 0.01 0.02 -0.01 -0.02 0.00 -0.05 12 1 -0.11 0.00 -0.18 -0.06 -0.03 0.01 0.24 -0.27 0.33 13 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 14 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.01 -0.02 -0.01 -0.06 0.26 -0.39 16 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7017 2711.7428 2735.8077 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8809 IR Inten -- 26.4369 10.0255 86.9482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 8 1 -0.06 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 9 1 0.18 -0.17 0.53 -0.16 0.15 -0.48 -0.01 0.01 -0.03 10 1 -0.09 0.08 -0.11 0.11 -0.10 0.13 0.02 -0.02 0.02 11 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 0.04 -0.05 0.06 -0.07 0.08 -0.24 0.29 -0.34 13 1 0.00 -0.02 -0.02 0.02 0.07 0.10 -0.07 -0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 0.01 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.28 -0.34 37 38 39 A A A Frequencies -- 2752.0764 2758.4342 2762.5904 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7204 4.7289 IR Inten -- 65.8356 90.7302 28.2722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.31 3 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 4 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.01 6 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 9 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.11 -0.13 0.32 10 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.02 0.03 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 -0.01 0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 13 1 -0.01 -0.02 -0.04 0.07 0.21 0.35 -0.04 -0.13 -0.21 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 40 41 42 A A A Frequencies -- 2763.7470 2771.6684 2774.1325 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0170 24.8232 140.9450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 2 1 0.07 0.07 0.21 -0.09 -0.11 -0.29 0.06 0.07 0.19 3 1 0.01 -0.11 -0.02 -0.06 0.51 0.05 0.03 -0.27 -0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 0.04 0.03 0.05 0.04 0.03 0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 8 1 0.01 0.09 -0.01 -0.06 -0.52 0.05 -0.03 -0.25 0.03 9 1 0.07 -0.07 0.19 -0.09 0.12 -0.29 -0.06 0.07 -0.18 10 1 0.33 -0.29 0.42 0.03 -0.03 0.04 -0.04 0.03 -0.05 11 6 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 -0.07 0.08 -0.11 -0.12 0.12 -0.17 0.21 -0.23 0.31 13 1 0.03 0.10 0.17 0.03 0.11 0.19 -0.07 -0.23 -0.38 14 6 0.00 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 0.04 -0.12 0.21 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.10 -0.13 -0.13 -0.19 -0.21 -0.22 -0.30 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.26514 466.82108 734.96040 X 0.99964 0.00138 0.02686 Y -0.00137 1.00000 -0.00010 Z -0.02686 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39896 3.86602 2.45556 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.79 288.58 391.82 510.82 585.28 (Kelvin) 672.61 852.33 952.31 1025.62 1146.31 1241.83 1292.06 1329.73 1333.85 1373.62 1400.72 1490.02 1507.60 1571.44 1572.21 1629.30 1692.63 1795.39 1867.66 1879.26 1905.19 1911.04 1998.04 2077.65 2310.55 2316.10 3891.43 3897.21 3901.59 3936.21 3959.62 3968.77 3974.75 3976.41 3987.81 3991.35 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 11.933 Vibration 1 0.617 1.908 2.735 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 0.129050D-45 -45.889241 -105.663882 Total V=0 0.356954D+14 13.552612 31.206042 Vib (Bot) 0.328758D-58 -58.483124 -134.662370 Vib (Bot) 1 0.139921D+01 0.145883 0.335908 Vib (Bot) 2 0.993903D+00 -0.002656 -0.006116 Vib (Bot) 3 0.708827D+00 -0.149460 -0.344144 Vib (Bot) 4 0.517953D+00 -0.285710 -0.657872 Vib (Bot) 5 0.435967D+00 -0.360547 -0.830190 Vib (Bot) 6 0.361572D+00 -0.441805 -1.017294 Vib (Bot) 7 0.254026D+00 -0.595122 -1.370319 Vib (V=0) 0.909344D+01 0.958728 2.207554 Vib (V=0) 1 0.198586D+01 0.297949 0.686054 Vib (V=0) 2 0.161258D+01 0.207522 0.477838 Vib (V=0) 3 0.136743D+01 0.135905 0.312934 Vib (V=0) 4 0.121991D+01 0.086329 0.198780 Vib (V=0) 5 0.116338D+01 0.065720 0.151326 Vib (V=0) 6 0.111704D+01 0.048067 0.110679 Vib (V=0) 7 0.106083D+01 0.025645 0.059051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134303D+06 5.128086 11.807854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030425 -0.000004845 -0.000005258 2 1 -0.000001487 0.000001092 0.000002341 3 1 0.000003451 0.000001732 0.000001475 4 6 -0.000006044 0.000038322 0.000012047 5 1 -0.000001716 0.000000361 -0.000001223 6 6 -0.000031373 -0.000055906 0.000036429 7 6 0.000096151 0.000005087 0.000001885 8 1 -0.000005402 0.000006101 -0.000005471 9 1 0.000001154 -0.000000695 -0.000005158 10 1 -0.000002995 -0.000000955 -0.000001817 11 6 -0.000019870 -0.000062651 -0.000011938 12 1 -0.000002261 0.000003945 0.000002469 13 1 -0.000000146 -0.000000279 0.000000109 14 6 -0.000066433 0.000068893 -0.000028638 15 1 -0.000001680 0.000002626 0.000005339 16 1 0.000008227 -0.000002828 -0.000002592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096151 RMS 0.000025859 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055218 RMS 0.000010052 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 --- -0.08726 0.00146 0.00587 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01962 0.02048 Eigenvalues --- 0.02310 0.02463 0.02488 0.02802 0.02904 Eigenvalues --- 0.03423 0.03793 0.04041 0.04062 0.04171 Eigenvalues --- 0.04477 0.05026 0.05608 0.05697 0.08644 Eigenvalues --- 0.10729 0.10908 0.12440 0.22401 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39009 0.54578 Eigenvalues --- 0.54979 0.63949 Eigenvectors required to have negative eigenvalues: R12 R4 R7 R16 D54 1 -0.54071 -0.54023 -0.15181 0.15119 0.14985 D50 D25 D5 R8 R3 1 -0.14983 -0.13705 0.13698 0.13121 0.13105 Angle between quadratic step and forces= 85.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024291 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R2 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R3 2.60724 -0.00002 0.00000 0.00013 0.00013 2.60738 R4 3.99794 0.00003 0.00000 -0.00167 -0.00167 3.99626 R5 4.29956 0.00001 0.00000 0.00031 0.00031 4.29987 R6 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.66665 0.00003 0.00000 -0.00004 -0.00004 2.66661 R8 2.60745 -0.00006 0.00000 -0.00007 -0.00007 2.60738 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R11 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R12 3.99524 0.00005 0.00000 0.00102 0.00102 3.99626 R13 4.29978 0.00001 0.00000 0.00009 0.00009 4.29987 R14 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R15 2.04715 0.00000 0.00000 0.00005 0.00005 2.04720 R16 2.61112 -0.00005 0.00000 0.00003 0.00003 2.61114 R17 2.04725 -0.00001 0.00000 -0.00005 -0.00005 2.04720 R18 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 A1 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A2 2.12532 0.00000 0.00000 -0.00012 -0.00012 2.12521 A3 1.52482 0.00000 0.00000 0.00055 0.00055 1.52537 A4 2.11127 0.00000 0.00000 -0.00014 -0.00014 2.11113 A5 1.78138 0.00000 0.00000 -0.00004 -0.00004 1.78134 A6 1.74367 0.00000 0.00000 0.00034 0.00034 1.74401 A7 1.42056 0.00000 0.00000 -0.00061 -0.00061 1.41994 A8 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A9 2.10691 0.00000 0.00000 -0.00006 -0.00006 2.10684 A10 2.06540 0.00000 0.00000 0.00006 0.00006 2.06545 A11 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A12 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A13 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A14 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A15 2.12515 0.00000 0.00000 0.00006 0.00006 2.12521 A16 1.74417 0.00001 0.00000 -0.00016 -0.00016 1.74401 A17 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A18 1.78142 0.00000 0.00000 -0.00008 -0.00008 1.78134 A19 1.52554 -0.00001 0.00000 -0.00017 -0.00017 1.52537 A20 1.41968 0.00001 0.00000 0.00026 0.00026 1.41994 A21 1.56371 -0.00001 0.00000 0.00030 0.00030 1.56401 A22 1.57160 0.00000 0.00000 0.00048 0.00048 1.57209 A23 1.91779 0.00000 0.00000 0.00011 0.00011 1.91790 A24 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99325 A25 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A26 2.10588 0.00000 0.00000 -0.00014 -0.00014 2.10574 A27 1.38588 0.00001 0.00000 -0.00037 -0.00037 1.38551 A28 1.91800 0.00000 0.00000 -0.00010 -0.00010 1.91790 A29 1.57224 0.00000 0.00000 -0.00015 -0.00015 1.57209 A30 1.56417 -0.00001 0.00000 -0.00017 -0.00017 1.56401 A31 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A32 2.11001 0.00000 0.00000 0.00012 0.00012 2.11013 A33 1.99324 0.00000 0.00000 0.00000 0.00000 1.99325 A34 1.38524 0.00001 0.00000 0.00026 0.00026 1.38550 D1 1.38484 0.00000 0.00000 0.00009 0.00009 1.38493 D2 -2.14129 0.00000 0.00000 -0.00084 -0.00084 -2.14214 D3 -0.39555 0.00000 0.00000 -0.00011 -0.00011 -0.39566 D4 -2.74008 0.00000 0.00000 0.00055 0.00055 -2.73953 D5 0.58356 0.00000 0.00000 0.00069 0.00069 0.58425 D6 -0.01176 0.00000 0.00000 -0.00043 -0.00043 -0.01219 D7 -2.97130 0.00000 0.00000 -0.00029 -0.00029 -2.97159 D8 1.91901 0.00000 0.00000 -0.00029 -0.00029 1.91872 D9 -1.04053 0.00000 0.00000 -0.00016 -0.00016 -1.04069 D10 0.92827 0.00000 0.00000 0.00027 0.00027 0.92854 D11 2.92163 0.00000 0.00000 0.00016 0.00016 2.92179 D12 -1.21733 0.00000 0.00000 0.00024 0.00024 -1.21709 D13 -1.04994 0.00000 0.00000 0.00023 0.00023 -1.04971 D14 0.94342 0.00000 0.00000 0.00012 0.00012 0.94354 D15 3.08765 0.00000 0.00000 0.00020 0.00020 3.08785 D16 3.05418 0.00000 0.00000 0.00027 0.00027 3.05444 D17 -1.23565 0.00000 0.00000 0.00016 0.00016 -1.23549 D18 0.90858 0.00000 0.00000 0.00024 0.00024 0.90882 D19 0.87124 0.00000 0.00000 -0.00012 -0.00012 0.87113 D20 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D21 2.96289 0.00000 0.00000 -0.00028 -0.00028 2.96261 D22 -2.96250 0.00000 0.00000 -0.00011 -0.00011 -2.96261 D23 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D24 2.97205 -0.00001 0.00000 -0.00046 -0.00046 2.97159 D25 -0.58427 0.00000 0.00000 0.00002 0.00002 -0.58425 D26 1.04096 0.00000 0.00000 -0.00027 -0.00027 1.04069 D27 0.01263 0.00000 0.00000 -0.00044 -0.00044 0.01219 D28 2.73949 0.00000 0.00000 0.00004 0.00004 2.73953 D29 -1.91846 0.00000 0.00000 -0.00025 -0.00025 -1.91871 D30 2.14254 0.00000 0.00000 -0.00040 -0.00040 2.14214 D31 -1.38497 0.00000 0.00000 0.00004 0.00004 -1.38493 D32 0.39578 0.00000 0.00000 -0.00012 -0.00012 0.39566 D33 -0.90909 0.00000 0.00000 0.00026 0.00026 -0.90882 D34 1.23527 0.00000 0.00000 0.00022 0.00022 1.23549 D35 -3.05468 0.00000 0.00000 0.00023 0.00023 -3.05445 D36 -3.08815 0.00000 0.00000 0.00030 0.00030 -3.08785 D37 -0.94380 0.00000 0.00000 0.00026 0.00026 -0.94354 D38 1.04944 0.00000 0.00000 0.00026 0.00026 1.04971 D39 1.21680 0.00000 0.00000 0.00029 0.00029 1.21708 D40 -2.92203 0.00000 0.00000 0.00025 0.00025 -2.92179 D41 -0.92879 0.00000 0.00000 0.00025 0.00025 -0.92854 D42 -0.87119 -0.00001 0.00000 0.00006 0.00006 -0.87113 D43 -0.39866 0.00000 0.00000 -0.00010 -0.00010 -0.39876 D44 -1.96715 0.00000 0.00000 -0.00077 -0.00077 -1.96792 D45 1.57508 0.00000 0.00000 0.00019 0.00019 1.57527 D46 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D47 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D48 1.78093 -0.00001 0.00000 -0.00050 -0.00050 1.78043 D49 -1.77975 0.00000 0.00000 -0.00068 -0.00068 -1.78043 D50 2.71473 0.00000 0.00000 -0.00044 -0.00044 2.71429 D51 0.00090 -0.00001 0.00000 -0.00090 -0.00090 0.00000 D52 1.78813 0.00000 0.00000 0.00034 0.00034 1.78847 D53 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D54 -2.71441 -0.00001 0.00000 0.00012 0.00012 -2.71429 D55 0.39888 0.00000 0.00000 -0.00012 -0.00012 0.39876 D56 -1.57535 0.00000 0.00000 0.00008 0.00008 -1.57527 D57 1.96828 0.00000 0.00000 -0.00036 -0.00036 1.96792 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.442691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1156 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2752 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = -0.0001 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,14) 2.1142 -DE/DX = 0.0 ! ! R13 R(9,16) 2.2753 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3706 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7721 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.3657 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9667 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.0656 -DE/DX = 0.0 ! ! A6 A(4,1,11) 99.905 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.3921 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1419 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7168 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3385 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7135 -DE/DX = 0.0 ! ! A12 A(4,6,10) 118.3413 -DE/DX = 0.0 ! ! A13 A(7,6,10) 120.1413 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9558 -DE/DX = 0.0 ! ! A15 A(6,7,9) 121.7619 -DE/DX = 0.0 ! ! A16 A(6,7,14) 99.9336 -DE/DX = 0.0 ! ! A17 A(8,7,9) 113.3636 -DE/DX = 0.0 ! ! A18 A(8,7,14) 102.0678 -DE/DX = 0.0 ! ! A19 A(9,7,14) 87.407 -DE/DX = 0.0 ! ! A20 A(7,9,16) 81.3416 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.5937 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0461 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8813 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2107 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9079 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6581 -DE/DX = 0.0 ! ! A27 A(2,12,11) 79.4049 -DE/DX = 0.0 ! ! A28 A(7,14,11) 109.8932 -DE/DX = 0.0 ! ! A29 A(7,14,15) 90.0826 -DE/DX = 0.0 ! ! A30 A(7,14,16) 89.6206 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6474 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.8947 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2044 -DE/DX = 0.0 ! ! A34 A(9,16,14) 79.3686 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) 79.3457 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -122.6872 -DE/DX = 0.0 ! ! D3 D(11,1,2,12) -22.6636 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -156.9953 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 33.4355 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -0.6737 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -170.2429 -DE/DX = 0.0 ! ! D8 D(11,1,4,5) 109.9512 -DE/DX = 0.0 ! ! D9 D(11,1,4,6) -59.618 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) 53.1858 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 167.3968 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) -69.7477 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) -60.1571 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 54.0539 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 176.9094 -DE/DX = 0.0 ! ! D16 D(4,1,11,12) 174.9915 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) -70.7975 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) 52.058 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) 49.9187 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0147 -DE/DX = 0.0 ! ! D21 D(1,4,6,10) 169.7612 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -169.7387 -DE/DX = 0.0 ! ! D23 D(5,4,6,10) 0.0078 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) 170.2859 -DE/DX = 0.0 ! ! D25 D(4,6,7,9) -33.4761 -DE/DX = 0.0 ! ! D26 D(4,6,7,14) 59.6426 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) 0.7235 -DE/DX = 0.0 ! ! D28 D(10,6,7,9) 156.9614 -DE/DX = 0.0 ! ! D29 D(10,6,7,14) -109.9199 -DE/DX = 0.0 ! ! D30 D(6,7,9,16) 122.7587 -DE/DX = 0.0 ! ! D31 D(8,7,9,16) -79.3528 -DE/DX = 0.0 ! ! D32 D(14,7,9,16) 22.6765 -DE/DX = 0.0 ! ! D33 D(6,7,14,11) -52.0868 -DE/DX = 0.0 ! ! D34 D(6,7,14,15) 70.7756 -DE/DX = 0.0 ! ! D35 D(6,7,14,16) -175.0201 -DE/DX = 0.0 ! ! D36 D(8,7,14,11) -176.938 -DE/DX = 0.0 ! ! D37 D(8,7,14,15) -54.0756 -DE/DX = 0.0 ! ! D38 D(8,7,14,16) 60.1287 -DE/DX = 0.0 ! ! D39 D(9,7,14,11) 69.7174 -DE/DX = 0.0 ! ! D40 D(9,7,14,15) -167.4202 -DE/DX = 0.0 ! ! D41 D(9,7,14,16) -53.2158 -DE/DX = 0.0 ! ! D42 D(7,9,16,14) -49.9155 -DE/DX = 0.0 ! ! D43 D(1,11,12,2) -22.8413 -DE/DX = 0.0 ! ! D44 D(13,11,12,2) -112.7092 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) 90.2454 -DE/DX = 0.0 ! ! D46 D(1,11,14,7) 0.0158 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) -102.4695 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) 102.0396 -DE/DX = 0.0 ! ! D49 D(12,11,14,7) -101.9722 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) 155.5424 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0515 -DE/DX = 0.0 ! ! D52 D(13,11,14,7) 102.4522 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) -0.0331 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) -155.524 -DE/DX = 0.0 ! ! D55 D(7,14,16,9) 22.8543 -DE/DX = 0.0 ! ! D56 D(11,14,16,9) -90.2607 -DE/DX = 0.0 ! ! D57 D(15,14,16,9) 112.7743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C6H10|CET114|27-Oct-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Exce rcise 1 TS optimisation||0,1|C,0.4357803761,1.3959515363,0.5059118435| H,0.1111266303,1.0388803248,1.4782713459|H,0.3609470357,2.469658267,0. 3960985628|C,1.2856074738,0.6582218141,-0.2922771431|H,1.8867892074,1. 1525641577,-1.0549082959|C,1.2334413793,-0.7519418515,-0.2903897046|C, 0.3312056823,-1.4227060559,0.5095498353|H,0.1778552202,-2.48840131,0.4 029223447|H,0.0342800917,-1.0401246422,1.4811230956|H,1.796457892,-1.2 914291551,-1.0515265203|C,-1.4299800749,0.7431864995,-0.2481889423|H,- 1.9326885072,1.31910076,0.5186057538|H,-1.2502723182,1.2881764191,-1.1 670130212|C,-1.4804305839,-0.6376345192,-0.2463785471|H,-1.3415608916, -1.1965246072,-1.1639937102|H,-2.024539613,-1.1731086373,0.521554103|| Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.101e-009|RMSF=2 .586e-005|ZeroPoint=0.1292307|Thermal=0.1356488|Dipole=-0.2085835,0.00 73762,0.0591705|DipoleDeriv=-0.0179354,-0.0409061,0.0357061,0.0029948, -0.3488002,0.0147304,0.0206407,-0.0234018,-0.2934898,0.1042892,-0.0232 509,-0.0136096,-0.0023024,0.0635632,-0.0292685,0.0105805,0.0754446,0.1 989578,0.1008894,-0.0213618,0.0095302,0.016734,0.2536624,0.0257898,0.0 062409,-0.0256262,0.1102807,-0.2899717,-0.133452,-0.0541355,0.0895783, -0.1144788,0.0753181,0.0747794,-0.0418273,-0.1775219,0.1884583,0.05605 6,-0.0182829,0.0702967,0.107119,-0.0402792,-0.0611042,-0.0449305,0.167 0918,-0.2875064,0.1461882,-0.0603253,-0.0763518,-0.1191095,-0.071185,0 .0783526,0.0361194,-0.177657,-0.0161299,0.016367,0.0345675,-0.0282717, -0.3492974,-0.0174252,0.0224837,0.021747,-0.2931331,0.1022881,0.032578 7,0.0075489,-0.0052797,0.2523544,-0.0267132,0.0084083,0.0247048,0.1102 993,0.1059219,0.0201165,-0.0114626,-0.0009443,0.0617498,0.0305223,0.00 46806,-0.0755431,0.1989431,0.178919,-0.0614616,-0.0150357,-0.0758832,0 .1171848,0.0416377,-0.0575559,0.0494498,0.1668663,-0.3756244,0.1894937 ,0.0493486,0.0185204,-0.2317427,0.012284,-0.069511,0.0059919,-0.304020 1,0.1872901,-0.0245818,0.0034887,-0.0578693,0.1340741,0.0212227,-0.073 7461,0.0660169,0.1307411,0.1068731,0.0071736,-0.0105521,-0.029431,0.13 2428,-0.0392098,0.0894393,-0.0785007,0.1678656,-0.3895239,-0.1776376,0 .0489565,-0.0060878,-0.2178011,-0.0158909,-0.0698177,-0.0009704,-0.303 9057,0.1086732,-0.0055033,-0.0076079,0.0312255,0.1309564,0.0399071,0.0 945391,0.071812,0.167513,0.192987,0.0201802,0.0018397,0.0531101,0.1281 6,-0.0214498,-0.0781644,-0.0604958,0.1310208|Polar=62.685825,0.1566343 ,67.153526,-6.8610652,0.2164377,33.6248038|HyperPolar=61.7717219,-1.64 10205,7.6104948,-0.7424613,20.3646593,-0.2268426,11.9919733,6.0636491, -0.2446108,-1.785843|PG=C01 [X(C6H10)]|NImag=1||0.17817954,-0.14830296 ,0.52322460,-0.22142469,0.07078474,0.45840187,-0.03004175,-0.01902680, 0.04545475,0.05632360,-0.01403702,-0.05600974,0.05430136,0.01704074,0. 06279555,0.06305484,0.05629314,-0.18612484,-0.06773795,-0.05995510,0.2 2361433,-0.03502668,0.01072026,-0.00189025,0.00519785,-0.00610102,0.00 363422,0.03742221,0.01368131,-0.22153969,0.02003397,-0.00071109,-0.012 85124,0.00801971,-0.02174822,0.26723845,-0.00106749,0.02197929,-0.0379 1873,0.00227543,0.02069461,-0.00396753,-0.00663854,-0.01870734,0.04046 937,-0.16354317,0.14000202,0.15375267,-0.01490893,0.00471710,0.0143338 1,-0.00180707,0.01159574,0.00592704,0.38700670,0.01249429,-0.17191941, -0.11134348,0.01316993,0.01099556,0.00712555,0.02418987,-0.02831420,-0 .01816200,-0.04213719,0.62795730,0.10456944,-0.12564072,-0.20354802,0. 02956177,-0.01106968,-0.02188741,0.00318489,-0.00684014,0.00118990,-0. 24308595,0.03517894,0.40187781,-0.01088992,-0.00274979,0.02450504,0.00 204439,0.00199923,0.00268584,-0.00158272,0.00002994,-0.00073041,-0.096 19614,-0.04106680,0.06922679,0.10487400,0.00747943,0.00630604,-0.00982 202,0.00122094,-0.00081643,-0.00066525,0.00034849,0.00044594,-0.000806 86,-0.04518822,-0.07139661,0.05944188,0.05373423,0.09946959,0.02730062 ,0.00051937,-0.02098435,0.00403477,0.00017500,0.00057499,-0.00118211,- 0.00068935,-0.00068709,0.06576292,0.06331627,-0.12515398,-0.10027886,- 0.06969612,0.14612542,0.04207114,0.01681103,0.00012786,-0.00606634,-0. 00139706,-0.00269158,0.00141412,0.00211621,0.00256123,-0.07206806,0.03 832314,0.01541287,-0.00001551,-0.01739603,0.00470699,0.39449171,0.1251 8681,-0.05329086,-0.03001639,-0.01004819,-0.00344861,-0.00666580,0.000 14408,-0.00096490,-0.00127287,-0.05417051,-0.28636212,0.04695949,-0.01 219789,-0.03023450,0.00708095,0.05868342,0.62028944,-0.03388238,-0.019 33916,0.00737969,0.00278243,0.00011605,0.00082169,0.00553727,-0.000115 05,0.00163128,0.01204566,-0.04741204,-0.08032729,0.00541074,0.02169506 ,0.00022519,-0.24506491,-0.01759300,0.40183616,-0.10991979,0.00552546, 0.00682539,0.01052224,0.00320952,0.00627361,0.00111704,0.00028671,0.00 072969,0.03110506,-0.13158888,-0.03204420,0.00555470,0.00022134,0.0044 4067,-0.17467524,-0.01179197,0.11341891,0.20147877,0.00197421,-0.00876 225,0.00283412,0.00008098,-0.00262237,-0.00075303,-0.00088086,0.000310 65,-0.00031767,-0.02305327,-0.04216119,0.02191576,0.00010130,-0.003063 71,-0.00003718,-0.13926897,-0.15997909,0.11735162,0.17134889,0.4991657 9,0.00655223,-0.00331504,-0.00298019,-0.00054316,-0.00197788,-0.000474 46,-0.00024635,-0.00017763,0.00001199,0.00241505,0.03001435,0.00722600 ,0.00151609,-0.00042346,0.00151835,0.16185434,0.09949893,-0.20402113,- 0.22638714,-0.05430062,0.45863181,0.00116681,0.00081733,-0.00023591,0. 00004389,0.00008668,-0.00016612,-0.00007888,-0.00018799,-0.00001369,0. 00122871,-0.00028164,0.00553419,-0.00003106,-0.00055295,-0.00013594,-0 .00459104,-0.02594501,0.00375981,-0.03778441,-0.02423561,-0.00328040,0 .04186699,-0.00035165,0.00027234,0.00019550,0.00007303,0.00012017,-0.0 0022883,0.00017955,-0.00018910,0.00019763,-0.00226773,-0.00078857,-0.0 0028812,0.00003618,-0.00017034,0.00011313,-0.01332126,-0.02546355,0.00 665922,-0.02720859,-0.21885479,-0.01929929,0.03829606,0.26291730,0.000 75855,0.00026173,0.00000964,0.00006304,0.00020183,-0.00015244,-0.00002 884,-0.00019568,0.00005154,0.00265097,0.00109392,0.00163108,-0.0000484 0,0.00016895,-0.00013167,0.00727671,0.01773970,0.00112489,-0.00257917, -0.02129877,-0.03780162,-0.00535006,0.01847926,0.04036462,0.01020460,- 0.00103280,-0.00039777,-0.00072964,-0.00044587,-0.00067397,0.00003328, -0.00006593,0.00004843,-0.00520694,0.01018920,0.00274094,-0.00040963,0 .00013217,-0.00037483,-0.01608683,-0.01108695,0.03032976,-0.02766608,0 .01700724,0.04121029,0.00559611,-0.00064729,0.00074483,0.05381401,-0.0 0414035,-0.00230072,0.00201765,0.00057367,0.00102199,-0.00060230,-0.00 008037,0.00013165,-0.00020664,0.00152007,-0.00428752,-0.00030770,-0.00 008219,0.00003823,-0.00004257,-0.00266826,0.01217043,0.00876365,0.0120 5861,-0.05860858,-0.05783843,0.00473996,-0.01333331,-0.02078102,-0.016 51388,0.06560245,0.00631815,0.00029254,-0.00048447,-0.00062906,0.00064 766,-0.00003551,-0.00014765,0.00024007,-0.00015198,-0.00219424,0.00685 960,0.00080656,-0.00001719,-0.00006652,-0.00011571,0.01376566,-0.00825 327,-0.02188998,0.05864247,-0.06112400,-0.18583714,0.00301389,-0.00823 687,-0.00388938,-0.06297914,0.06520069,0.22332744,0.00547789,-0.000730 58,0.00154243,-0.00041022,0.00011548,-0.00001233,0.00000671,-0.0000496 4,-0.00006054,0.00200092,0.00981454,0.00376671,-0.00019435,-0.00014474 ,-0.00096288,-0.08970028,0.04260906,0.06453411,-0.01114483,0.00410938, 0.02515473,-0.00159891,0.00011915,-0.00066855,0.00178861,-0.00218392,0 .00273042,0.09692810,-0.00084141,-0.00299328,0.00032357,-0.00010002,0. 00003983,0.00006716,0.00053901,-0.00020830,-0.00016512,0.01501815,-0.0 3232850,-0.02194877,0.00010267,-0.00072807,-0.00018992,0.04671458,-0.0 7825189,-0.06452458,-0.00611243,0.00657379,0.00790847,-0.00020001,0.00 046714,0.00085579,-0.00140343,-0.00056347,0.00046803,-0.05380734,0.107 84084,0.00443017,-0.00027929,0.00151677,-0.00037035,0.00006950,-0.0001 1564,-0.00014538,-0.00010244,-0.00013126,0.00413173,-0.00732403,0.0003 0506,-0.00094685,0.00026263,0.00000717,0.06078727,-0.06813133,-0.12479 321,0.02720455,-0.00261207,-0.02098626,-0.00112699,0.00077108,-0.00069 092,0.00401225,-0.00046894,0.00057240,-0.09471204,0.07702378,0.1456971 6,0.10949893,0.00725015,0.00280794,-0.01643010,-0.00355069,-0.01531136 ,-0.00433606,-0.00382678,-0.00186912,-0.04949159,0.07807489,0.03239858 ,-0.00243071,0.00005184,-0.00235771,-0.03428276,-0.06414665,0.02507807 ,0.07521099,0.00296190,-0.00353757,-0.00174557,0.00037787,-0.00093256, -0.00754909,0.00306367,-0.00475211,-0.00175904,0.00006723,-0.00209846, 0.11560641,0.11774961,-0.00919587,0.00181922,-0.01129889,-0.00155442,- 0.00864477,-0.00732390,-0.00438865,-0.00347116,-0.03445827,0.08259427, 0.03450984,-0.00274564,-0.00024501,-0.00284000,-0.03107725,-0.07863906 ,0.03052461,0.10705714,-0.01274439,0.00167807,-0.00144432,0.00032914,- 0.00105660,-0.00852564,0.00256991,-0.00540767,-0.00289404,0.00064322,- 0.00210072,-0.11045673,0.62951177,0.04116565,0.00267124,-0.00919836,-0 .01171162,-0.00222174,-0.01086466,-0.00099194,-0.00103962,-0.00003950, -0.01250754,0.02767884,0.01353368,-0.00090392,0.00005409,-0.00125025,- 0.00901946,-0.02540779,0.01009236,0.02751218,0.00195679,-0.00091388,-0 .00075504,0.00012834,-0.00051034,-0.00328877,0.00146135,-0.00225571,-0 .00089149,0.00015364,-0.00077934,-0.12397725,-0.04330999,0.38082436,-0 .02636044,-0.00032080,0.00077518,-0.00064105,0.00036928,-0.00035520,-0 .00076280,-0.00057283,0.00004255,0.00315158,-0.00847714,-0.00371336,0. 00028132,-0.00003765,0.00042250,0.00321233,0.00814544,-0.00302974,-0.0 0961227,0.00036674,0.00021317,0.00016459,0.00003120,0.00009689,0.00080 392,-0.00018468,0.00047652,0.00025108,-0.00002807,0.00028625,-0.063636 06,0.06154053,0.06872430,0.08130671,-0.00043727,0.00063648,-0.00025491 ,0.00006624,0.00036595,0.00026308,-0.00071267,0.00007979,-0.00007794,0 .00041364,-0.00061203,-0.00032515,0.00003627,0.00001602,0.00001577,-0. 00018892,0.00072961,-0.00009192,-0.00085551,-0.00039653,-0.00004170,0. 00012906,-0.00003028,0.00011037,0.00010985,-0.00009271,0.00003562,0.00 010953,-0.00007227,-0.00005519,0.04709001,-0.08472995,-0.06803983,-0.0 5684977,0.11467432,-0.00437494,-0.00018557,0.00113617,-0.00074674,0.00 001766,0.00050586,-0.00013986,0.00020920,0.00003699,0.00137386,-0.0027 1890,-0.00144388,0.00014847,0.00000058,0.00014371,0.00037380,0.0031163 4,-0.00089054,-0.00397777,0.00013782,-0.00024919,0.00017072,-0.0000251 9,0.00017185,0.00022147,-0.00000122,0.00030414,0.00024416,-0.00011487, -0.00004353,0.06630398,-0.06523193,-0.13062374,-0.07775219,0.08656102, 0.14872319,-0.01862091,-0.00056829,-0.00846921,0.00053161,0.00008648,0 .00036744,-0.00027684,-0.00025372,-0.00056299,0.00110905,-0.00743874,- 0.00452091,0.00009164,0.00001319,0.00014377,0.00307863,0.00735252,-0.0 0271656,-0.00947887,0.00055042,0.00005875,0.00018971,0.00000077,0.0001 2728,0.00084899,-0.00021347,0.00047036,0.00020939,-0.00004319,0.000128 12,-0.02873291,-0.00078800,0.03120039,0.00129231,-0.00287291,0.0121439 8,0.03758568,-0.00080707,0.00068195,0.00039730,0.00001875,-0.00001594, 0.00018288,-0.00058038,0.00006169,-0.00056054,0.00068763,-0.00048584,- 0.00024964,0.00001691,0.00007072,-0.00003237,-0.00015951,0.00065823,-0 .00018951,-0.00085450,-0.00038143,-0.00003662,0.00011211,-0.00004300,0 .00010919,0.00004185,-0.00004159,0.00005942,0.00011706,-0.00006198,-0. 00003451,-0.01292953,-0.07923101,0.07861116,0.00210296,0.00605966,-0.0 0712556,0.01898387,0.10830220,-0.01314228,-0.00031290,-0.00629493,0.00 035398,0.00017076,-0.00011953,-0.00032197,-0.00053960,-0.00011006,0.00 053872,-0.00389332,-0.00179854,0.00010795,-0.00007361,0.00026516,0.002 16487,0.00339099,-0.00165184,-0.00387499,0.00021180,0.00024908,-0.0000 2819,0.00003712,-0.00004478,0.00039370,-0.00009560,0.00018727,-0.00001 217,0.00007765,0.00029195,0.03423332,0.08668081,-0.17177504,0.00830720 ,0.00559687,-0.01969211,-0.03292648,-0.09864768,0.20057360,0.06674009, -0.00882073,-0.00366151,-0.00710027,-0.00236160,-0.00433953,-0.0016483 7,-0.00023179,-0.00084670,-0.02753523,0.06054852,0.02264407,-0.0015432 5,0.00008834,-0.00194007,-0.05211703,-0.06817846,0.03002363,0.09999282 ,-0.01531651,0.00274780,-0.00354877,0.00378141,-0.00163684,-0.01529921 ,0.00453408,-0.01468082,-0.00222565,0.00008978,-0.00214669,-0.11039305 ,-0.08943165,-0.01387379,0.00912194,0.01397715,0.00553746,0.01087498,- 0.00660849,0.00428608,0.13437897,-0.11267426,-0.00417618,-0.00133123,0 .00922329,0.00212294,0.00572737,0.00157574,0.00023917,0.00111146,0.027 24670,-0.08540342,-0.03202684,0.00305393,0.00042705,0.00224709,0.04439 938,0.08492522,-0.03702164,-0.12588709,0.00059689,-0.00209784,0.007298 38,-0.00521546,0.00363571,0.01229307,-0.00269283,0.00972981,0.00288993 ,-0.00044763,0.00300661,0.06963796,-0.37901235,0.03152910,-0.00568339, -0.03324895,-0.01464181,-0.01467218,-0.03216240,0.00753731,0.14664082, 0.61073286,0.02760985,-0.00396143,-0.00091342,-0.00341090,-0.00122434, -0.00226725,-0.00076324,-0.00007340,-0.00051127,-0.00719950,0.02628846 ,0.01011826,-0.00091105,-0.00009075,-0.00078662,-0.01466268,-0.0269088 1,0.01373133,0.04131126,-0.00573647,-0.00918830,-0.00094560,0.00113288 ,-0.00005633,-0.01158218,0.00306258,-0.01092676,-0.00091483,0.00001094 ,-0.00126096,-0.01633439,-0.02969422,-0.07603063,0.00577342,-0.0234944 7,0.00095566,0.00388289,0.02718140,-0.00115249,-0.12089404,0.05177735, 0.38050389,-0.00939724,0.00011616,0.00006578,0.00085640,0.00014840,0.0 0046438,0.00017862,-0.00001696,0.00011785,0.00253595,-0.00749988,-0.00 267627,0.00020252,0.00002388,0.00013053,0.00159754,0.00727401,-0.00451 460,-0.01845073,0.00195439,-0.00850993,-0.00021242,0.00027266,-0.00052 063,0.00052131,-0.00012568,0.00035291,0.00008948,-0.00001441,0.0001457 8,0.01218132,0.01142610,0.00185014,0.00393544,0.00020381,0.00196143,-0 .00263890,-0.00040967,-0.00131677,-0.02796477,-0.00296972,0.02530876,0 .03519986,0.00150856,-0.00045147,0.00003326,-0.00010716,-0.00004937,-0 .00009346,-0.00012811,-0.00003397,-0.00011782,0.00002458,0.00119090,0. 00038197,-0.00013638,-0.00005500,0.00002554,-0.00083966,-0.00096183,0. 00057914,0.00218453,0.00048582,0.00020916,0.00059986,0.00000148,0.0006 0041,-0.00005778,-0.00000603,-0.00020933,-0.00001815,0.00007339,0.0000 2214,0.00335501,-0.03357908,-0.02731587,-0.00077295,-0.00298620,-0.000 38534,0.00056968,-0.00042078,0.00001575,0.00918699,-0.08035640,-0.0808 9510,-0.01363276,0.11117238,-0.00387655,0.00007781,0.00025098,0.000399 28,0.00006699,0.00018679,-0.00003080,-0.00003531,-0.00004432,0.0019044 8,-0.00354802,-0.00164162,-0.00001702,-0.00007525,0.00029141,0.0008297 4,0.00383917,-0.00181206,-0.01311855,0.00126267,-0.00632126,-0.0002835 9,0.00056124,-0.00011412,0.00034011,-0.00019627,-0.00011779,0.00011289 ,0.00006599,0.00026491,0.00370643,-0.00775438,-0.00106823,0.00124854,0 .00007399,0.00048466,-0.00131533,0.00008356,0.00058748,0.02771874,-0.0 8917133,-0.17136736,-0.02548823,0.10100071,0.20010974,-0.00952533,0.00 030893,0.00022137,0.00080515,0.00011974,0.00047275,0.00015064,-0.00004 476,0.00008794,0.00261414,-0.00830037,-0.00299558,0.00024418,0.0000056 4,0.00028980,0.00373175,0.00815693,-0.00370824,-0.02623565,0.00230022, 0.00078128,-0.00066467,0.00062831,0.00004737,-0.00066654,-0.00029642,- 0.00037136,0.00028056,0.00001905,0.00042085,0.00828152,0.00266302,0.00 746421,-0.00250852,-0.00021876,-0.00148789,0.00393808,0.00026782,0.001 23828,-0.07174035,-0.06236410,0.07372827,0.00136729,-0.00173618,0.0078 7110,0.08992784,0.00151896,-0.00048096,0.00002571,-0.00017555,-0.00009 344,-0.00006968,-0.00014168,-0.00001781,-0.00011631,0.00004858,0.00132 036,0.00030956,-0.00013204,-0.00006397,0.00003365,-0.00072918,-0.00117 680,0.00059721,0.00240397,0.00044241,0.00020052,0.00076812,-0.00001973 ,0.00007441,0.00000644,0.00039237,-0.00023633,-0.00005548,0.00001730,- 0.00004656,-0.01701990,-0.03232865,0.02309025,0.00037103,-0.00039275,0 .00038746,-0.00070677,-0.00299029,-0.00015605,-0.04789704,-0.07632956, 0.06262582,0.00324989,0.00597634,-0.00625191,0.05849089,0.10574553,-0. 00398594,0.00015446,-0.00024717,0.00022251,-0.00001390,0.00030514,0.00 017176,0.00001316,0.00017138,0.00014770,-0.00314726,-0.00088649,0.0002 5217,0.00009624,-0.00004297,0.00157415,0.00261701,-0.00145539,-0.00437 172,0.00050866,0.00113686,-0.00015593,-0.00019774,0.00003869,-0.000746 84,0.00003615,0.00050613,0.00014880,-0.00001133,0.00014444,0.00664069, 0.01429709,0.00085894,-0.00151462,-0.00027532,0.00048065,0.00198734,0. 00024989,0.00048446,0.07106083,0.05999079,-0.13084807,0.01262784,0.006 15055,-0.01968954,-0.08405877,-0.08046815,0.14904281||-0.00003043,0.00 000484,0.00000526,0.00000149,-0.00000109,-0.00000234,-0.00000345,-0.00 000173,-0.00000148,0.00000604,-0.00003832,-0.00001205,0.00000172,-0.00 000036,0.00000122,0.00003137,0.00005591,-0.00003643,-0.00009615,-0.000 00509,-0.00000189,0.00000540,-0.00000610,0.00000547,-0.00000115,0.0000 0070,0.00000516,0.00000299,0.00000095,0.00000182,0.00001987,0.00006265 ,0.00001194,0.00000226,-0.00000395,-0.00000247,0.00000015,0.00000028,- 0.00000011,0.00006643,-0.00006889,0.00002864,0.00000168,-0.00000263,-0 .00000534,-0.00000823,0.00000283,0.00000259|||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 27 14:13:08 2016.